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 1cnu_1_A DATA FIRST_RESID 2 DATA SEQUENCE GIAVSDDCVQ KFNELKLGHQ HRYVTFKMNA SNTEVVVEHV GGPNATYEDF DATA SEQUENCE KSQLPERDCR YAIFDYEFQV DGGQRNKITF ILWAPDSAPI KSKMMYTSTK DATA SEQUENCE DSIKKKLVGI QVEVQATDAA EISEDAVSER AKKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 I N 2.834 123.389 120.570 -0.026 0.000 2.618 3 I HA 0.404 4.574 4.170 -0.000 0.000 0.284 3 I C 0.966 177.065 176.117 -0.030 0.000 1.146 3 I CA -0.063 61.220 61.300 -0.028 0.000 1.425 3 I CB 1.302 39.279 38.000 -0.038 0.000 1.383 3 I HN 0.297 nan 8.210 nan 0.000 0.562 4 A N 6.836 129.641 122.820 -0.025 0.000 2.264 4 A HA 0.653 4.973 4.320 -0.000 0.000 0.304 4 A C -0.427 177.139 177.584 -0.030 0.000 1.100 4 A CA -0.490 51.530 52.037 -0.029 0.000 0.839 4 A CB 1.122 20.109 19.000 -0.020 0.000 1.121 4 A HN 0.465 nan 8.150 nan 0.000 0.496 5 V N 2.153 122.040 119.914 -0.045 0.000 2.347 5 V HA 0.367 4.487 4.120 -0.000 0.000 0.280 5 V C 0.761 176.840 176.094 -0.025 0.000 1.021 5 V CA -0.166 62.102 62.300 -0.054 0.000 0.847 5 V CB 0.988 32.739 31.823 -0.119 0.000 0.990 5 V HN 1.066 nan 8.190 nan 0.000 0.444 6 S N 2.706 118.412 115.700 0.011 0.000 2.572 6 S HA 0.068 4.538 4.470 -0.000 0.000 0.279 6 S C 0.826 175.444 174.600 0.029 0.000 1.341 6 S CA -0.380 57.837 58.200 0.028 0.000 1.043 6 S CB 0.773 64.005 63.200 0.053 0.000 0.887 6 S HN 0.683 nan 8.310 nan 0.000 0.516 7 D N 1.297 121.715 120.400 0.030 0.000 2.182 7 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 7 D C 1.367 177.708 176.300 0.069 0.000 0.986 7 D CA 1.667 55.689 54.000 0.037 0.000 0.847 7 D CB -0.460 40.359 40.800 0.031 0.000 0.942 7 D HN 0.873 nan 8.370 nan 0.000 0.467 8 D N -0.491 119.958 120.400 0.081 0.000 2.178 8 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 8 D C 1.871 178.274 176.300 0.171 0.000 0.980 8 D CA 0.736 54.800 54.000 0.107 0.000 0.842 8 D CB -0.033 40.821 40.800 0.091 0.000 0.948 8 D HN 0.116 nan 8.370 nan 0.000 0.472 9 C N -0.594 118.822 119.300 0.194 0.000 2.393 9 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 9 C C 2.852 178.009 174.990 0.278 0.000 1.215 9 C CA 0.838 60.040 59.018 0.306 0.000 1.743 9 C CB -1.058 26.720 27.740 0.063 0.000 2.044 9 C HN 0.259 nan 8.230 nan 0.000 0.464 10 V N 0.712 120.713 119.914 0.146 0.000 2.287 10 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 10 V C 2.494 178.742 176.094 0.257 0.000 1.053 10 V CA 2.439 64.842 62.300 0.173 0.000 1.027 10 V CB -0.955 30.919 31.823 0.084 0.000 0.646 10 V HN 0.592 nan 8.190 nan 0.000 0.447 11 Q N 0.773 120.682 119.800 0.181 0.000 2.030 11 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 11 Q C 2.092 178.199 176.000 0.179 0.000 0.986 11 Q CA 2.070 57.961 55.803 0.148 0.000 0.843 11 Q CB -0.346 28.455 28.738 0.105 0.000 0.904 11 Q HN 0.433 nan 8.270 nan 0.000 0.420 12 K N -0.341 120.190 120.400 0.219 0.000 2.097 12 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 12 K C 1.691 178.465 176.600 0.291 0.000 1.049 12 K CA 1.163 57.588 56.287 0.229 0.000 0.933 12 K CB -0.663 31.924 32.500 0.145 0.000 0.717 12 K HN 0.322 nan 8.250 nan 0.000 0.442 13 F N 1.597 121.678 119.950 0.219 0.000 2.134 13 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 13 F C 1.351 177.219 175.800 0.113 0.000 1.097 13 F CA 1.713 59.836 58.000 0.206 0.000 1.264 13 F CB -0.379 38.741 39.000 0.201 0.000 1.001 13 F HN 0.114 nan 8.300 nan 0.000 0.479 14 N N -0.165 118.540 118.700 0.008 0.000 2.244 14 N HA -0.160 4.579 4.740 -0.000 0.000 0.183 14 N C 1.637 177.046 175.510 -0.167 0.000 1.016 14 N CA 1.195 54.177 53.050 -0.113 0.000 0.866 14 N CB -0.161 38.341 38.487 0.025 0.000 0.980 14 N HN 0.454 nan 8.380 nan 0.000 0.430 15 E N 1.070 121.221 120.200 -0.082 0.000 2.051 15 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 15 E C 2.116 178.553 176.600 -0.271 0.000 0.991 15 E CA 0.727 57.038 56.400 -0.148 0.000 0.799 15 E CB -0.109 29.557 29.700 -0.057 0.000 0.748 15 E HN 0.334 nan 8.360 nan 0.000 0.449 16 L N 1.313 122.430 121.223 -0.178 0.000 1.994 16 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 16 L C 2.506 179.166 176.870 -0.349 0.000 1.071 16 L CA 1.685 56.400 54.840 -0.209 0.000 0.745 16 L CB -0.122 41.899 42.059 -0.063 0.000 0.892 16 L HN -0.019 nan 8.230 nan 0.000 0.431 17 K N -0.720 119.388 120.400 -0.487 0.000 2.062 17 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 17 K C 2.032 178.343 176.600 -0.482 0.000 1.051 17 K CA 1.200 57.180 56.287 -0.511 0.000 0.941 17 K CB 0.068 32.144 32.500 -0.707 0.000 0.719 17 K HN 0.258 nan 8.250 nan 0.000 0.440 18 L N -0.398 120.588 121.223 -0.395 0.000 2.168 18 L HA 0.097 4.437 4.340 -0.000 0.000 0.203 18 L C 2.027 178.675 176.870 -0.370 0.000 1.078 18 L CA 1.749 56.405 54.840 -0.307 0.000 0.780 18 L CB -0.430 41.521 42.059 -0.180 0.000 0.939 18 L HN 0.304 nan 8.230 nan 0.000 0.451 19 G N -3.268 105.312 108.800 -0.367 0.000 3.519 19 G HA2 0.061 4.021 3.960 -0.000 0.000 0.269 19 G HA3 0.061 4.021 3.960 -0.000 0.000 0.269 19 G C -0.097 174.652 174.900 -0.251 0.000 1.028 19 G CA -0.188 44.751 45.100 -0.269 0.000 0.809 19 G HN 0.492 nan 8.290 nan 0.000 0.521 20 H N -0.039 118.934 119.070 -0.161 0.000 2.655 20 H HA -0.187 4.369 4.556 -0.000 0.000 0.313 20 H C 1.359 176.557 175.328 -0.216 0.000 1.141 20 H CA 1.277 57.227 56.048 -0.163 0.000 1.138 20 H CB -1.551 28.139 29.762 -0.120 0.000 1.446 20 H HN 0.534 nan 8.280 nan 0.000 0.415 21 Q N -0.352 119.266 119.800 -0.303 0.000 2.269 21 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 21 Q C 0.314 175.954 176.000 -0.600 0.000 0.946 21 Q CA 0.881 56.390 55.803 -0.491 0.000 0.877 21 Q CB 0.505 28.799 28.738 -0.739 0.000 0.963 21 Q HN 0.535 nan 8.270 nan 0.000 0.472 22 H N -1.525 117.468 119.070 -0.129 0.000 2.768 22 H HA 0.232 4.788 4.556 -0.000 0.000 0.371 22 H C 0.217 175.406 175.328 -0.232 0.000 1.151 22 H CA -0.545 55.386 56.048 -0.196 0.000 1.165 22 H CB 1.738 31.369 29.762 -0.219 0.000 1.722 22 H HN -0.101 nan 8.280 nan 0.000 0.543 23 R N 1.728 122.110 120.500 -0.197 0.000 2.119 23 R HA -0.026 4.314 4.340 -0.000 0.000 0.222 23 R C -0.456 175.567 176.300 -0.462 0.000 1.088 23 R CA 1.241 57.148 56.100 -0.323 0.000 0.984 23 R CB -0.063 30.073 30.300 -0.275 0.000 0.884 23 R HN 0.631 nan 8.270 nan 0.000 0.447 24 Y N -4.788 115.288 120.300 -0.373 0.000 2.641 24 Y HA 0.616 5.166 4.550 -0.000 0.000 0.333 24 Y C -1.640 174.150 175.900 -0.185 0.000 1.174 24 Y CA -1.823 56.075 58.100 -0.336 0.000 1.057 24 Y CB 1.077 39.259 38.460 -0.464 0.000 1.322 24 Y HN -0.295 nan 8.280 nan 0.000 0.457 25 V N 1.805 121.713 119.914 -0.009 0.000 2.638 25 V HA 0.712 4.832 4.120 -0.000 0.000 0.306 25 V C -0.386 175.514 176.094 -0.323 0.000 1.052 25 V CA -0.213 61.951 62.300 -0.226 0.000 0.885 25 V CB 1.815 33.440 31.823 -0.330 0.000 0.999 25 V HN 1.071 nan 8.190 nan 0.000 0.424 26 T N 0.977 115.354 114.554 -0.295 0.000 2.918 26 T HA 0.856 5.206 4.350 -0.000 0.000 0.286 26 T C -1.017 173.383 174.700 -0.501 0.000 1.026 26 T CA -0.455 61.534 62.100 -0.186 0.000 1.031 26 T CB 1.479 70.466 68.868 0.198 0.000 1.046 26 T HN 0.227 nan 8.240 nan 0.000 0.479 27 F N 0.946 121.044 119.950 0.246 0.000 2.551 27 F HA 0.720 5.247 4.527 -0.000 0.000 0.316 27 F C 0.188 176.152 175.800 0.274 0.000 1.089 27 F CA -0.960 57.198 58.000 0.263 0.000 0.915 27 F CB 2.418 41.648 39.000 0.383 0.000 1.186 27 F HN 0.916 nan 8.300 nan 0.000 0.456 28 K N 1.162 121.797 120.400 0.391 0.000 2.509 28 K HA 0.683 5.003 4.320 -0.000 0.000 0.266 28 K C -1.278 175.457 176.600 0.225 0.000 0.987 28 K CA -1.113 55.373 56.287 0.332 0.000 0.868 28 K CB 1.670 34.293 32.500 0.206 0.000 1.421 28 K HN 0.347 nan 8.250 nan 0.000 0.444 29 M N 3.421 123.114 119.600 0.155 0.000 2.238 29 M HA 0.062 4.542 4.480 -0.000 0.000 0.350 29 M C -0.069 176.265 176.300 0.056 0.000 1.321 29 M CA -0.224 55.078 55.300 0.003 0.000 1.097 29 M CB -0.192 32.342 32.600 -0.110 0.000 1.713 29 M HN 0.835 nan 8.290 nan 0.000 0.455 30 N N 2.337 121.061 118.700 0.039 0.000 2.326 30 N HA 0.165 4.905 4.740 -0.000 0.000 0.239 30 N C 0.758 176.286 175.510 0.029 0.000 1.301 30 N CA 0.319 53.392 53.050 0.038 0.000 0.909 30 N CB 0.023 38.529 38.487 0.032 0.000 1.156 30 N HN 0.612 nan 8.380 nan 0.000 0.462 31 A N 0.104 122.940 122.820 0.027 0.000 1.978 31 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 31 A C 1.908 179.503 177.584 0.018 0.000 1.170 31 A CA 1.867 53.918 52.037 0.024 0.000 0.636 31 A CB -1.109 17.904 19.000 0.021 0.000 0.810 31 A HN 0.788 nan 8.150 nan 0.000 0.448 32 S N -0.754 114.954 115.700 0.014 0.000 2.527 32 S HA 0.027 4.497 4.470 -0.000 0.000 0.222 32 S C 0.643 175.245 174.600 0.003 0.000 0.985 32 S CA 0.360 58.566 58.200 0.009 0.000 0.921 32 S CB -0.140 63.065 63.200 0.008 0.000 0.772 32 S HN 0.568 nan 8.310 nan 0.000 0.529 33 N N 0.571 119.271 118.700 -0.000 0.000 2.776 33 N HA -0.118 4.622 4.740 -0.000 0.000 0.249 33 N C 0.180 175.678 175.510 -0.019 0.000 1.111 33 N CA 1.315 54.356 53.050 -0.016 0.000 0.711 33 N CB -1.971 36.508 38.487 -0.013 0.000 1.065 33 N HN 0.563 nan 8.380 nan 0.000 0.556 34 T N -1.522 113.026 114.554 -0.010 0.000 2.990 34 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 34 T C 0.588 175.283 174.700 -0.008 0.000 1.039 34 T CA 0.415 62.510 62.100 -0.009 0.000 1.036 34 T CB 1.237 70.105 68.868 -0.001 0.000 0.994 34 T HN 0.417 nan 8.240 nan 0.000 0.489 35 E N 0.655 120.854 120.200 -0.002 0.000 2.413 35 E HA 0.503 4.853 4.350 -0.000 0.000 0.277 35 E C -1.634 174.981 176.600 0.024 0.000 0.958 35 E CA -0.840 55.564 56.400 0.007 0.000 0.779 35 E CB 2.498 32.207 29.700 0.015 0.000 1.278 35 E HN -0.012 nan 8.360 nan 0.000 0.456 36 V N 3.587 123.526 119.914 0.041 0.000 2.407 36 V HA 0.703 4.823 4.120 -0.000 0.000 0.278 36 V C -0.539 175.641 176.094 0.143 0.000 1.037 36 V CA 0.009 62.373 62.300 0.107 0.000 0.900 36 V CB 0.869 32.789 31.823 0.162 0.000 0.983 36 V HN 0.530 nan 8.190 nan 0.000 0.459 37 V N 4.290 124.319 119.914 0.193 0.000 3.046 37 V HA 0.743 4.863 4.120 -0.000 0.000 0.316 37 V C -0.051 176.202 176.094 0.266 0.000 1.104 37 V CA -0.855 61.559 62.300 0.190 0.000 1.006 37 V CB 1.697 33.586 31.823 0.109 0.000 1.058 37 V HN 0.745 nan 8.190 nan 0.000 0.440 38 V N 1.980 122.014 119.914 0.200 0.000 2.572 38 V HA 0.211 4.330 4.120 -0.000 0.000 0.291 38 V C 1.158 177.240 176.094 -0.021 0.000 1.039 38 V CA 0.805 63.159 62.300 0.090 0.000 1.055 38 V CB 0.521 32.372 31.823 0.047 0.000 0.969 38 V HN 1.156 nan 8.190 nan 0.000 0.482 39 E N 3.575 123.702 120.200 -0.122 0.000 2.083 39 E HA 0.108 4.457 4.350 -0.000 0.000 0.193 39 E C -0.149 176.221 176.600 -0.383 0.000 0.950 39 E CA 0.099 56.337 56.400 -0.271 0.000 0.849 39 E CB 0.417 29.932 29.700 -0.307 0.000 0.827 39 E HN 0.863 nan 8.360 nan 0.000 0.465 40 H N -0.617 118.425 119.070 -0.047 0.000 2.717 40 H HA 0.440 4.996 4.556 -0.000 0.000 0.366 40 H C -1.412 173.819 175.328 -0.161 0.000 1.132 40 H CA -1.074 54.946 56.048 -0.047 0.000 1.180 40 H CB 2.363 32.176 29.762 0.085 0.000 1.678 40 H HN -0.087 nan 8.280 nan 0.000 0.537 41 V N 2.549 122.398 119.914 -0.107 0.000 2.370 41 V HA 0.452 4.572 4.120 -0.000 0.000 0.283 41 V C 0.624 176.425 176.094 -0.488 0.000 1.023 41 V CA -0.640 61.424 62.300 -0.394 0.000 0.857 41 V CB 1.417 32.961 31.823 -0.464 0.000 0.985 41 V HN 0.964 nan 8.190 nan 0.000 0.443 42 G N 3.164 111.429 108.800 -0.891 0.000 2.377 42 G HA2 0.560 4.520 3.960 -0.000 0.000 0.299 42 G HA3 0.560 4.520 3.960 -0.000 0.000 0.299 42 G C 0.412 175.033 174.900 -0.465 0.000 1.150 42 G CA 0.011 44.467 45.100 -1.073 0.000 0.847 42 G HN 0.967 nan 8.290 nan 0.000 0.501 43 G N 1.460 110.121 108.800 -0.231 0.000 2.684 43 G HA2 0.409 4.369 3.960 -0.000 0.000 0.255 43 G HA3 0.409 4.369 3.960 -0.000 0.000 0.255 43 G C -0.628 174.220 174.900 -0.088 0.000 1.219 43 G CA -0.625 44.432 45.100 -0.073 0.000 0.901 43 G HN 0.413 nan 8.290 nan 0.000 0.548 44 P HA -0.103 nan 4.420 nan 0.000 0.217 44 P C 0.759 178.029 177.300 -0.051 0.000 1.150 44 P CA 1.253 64.312 63.100 -0.068 0.000 0.832 44 P CB 0.177 31.837 31.700 -0.066 0.000 0.787 45 N N -0.733 117.951 118.700 -0.028 0.000 2.251 45 N HA 0.264 5.004 4.740 -0.000 0.000 0.217 45 N C 0.277 175.808 175.510 0.035 0.000 1.124 45 N CA -0.461 52.590 53.050 0.001 0.000 0.843 45 N CB 0.180 38.667 38.487 0.001 0.000 1.024 45 N HN 0.097 nan 8.380 nan 0.000 0.501 46 A N 0.977 123.815 122.820 0.029 0.000 2.407 46 A HA 0.284 4.604 4.320 -0.000 0.000 0.248 46 A C 0.899 178.617 177.584 0.222 0.000 1.082 46 A CA -0.212 51.888 52.037 0.105 0.000 0.785 46 A CB 0.174 19.210 19.000 0.061 0.000 1.020 46 A HN 0.260 nan 8.150 nan 0.000 0.489 47 T N -0.972 113.742 114.554 0.266 0.000 2.881 47 T HA 0.316 4.666 4.350 -0.000 0.000 0.278 47 T C 0.905 175.884 174.700 0.464 0.000 0.982 47 T CA 0.056 62.353 62.100 0.329 0.000 0.989 47 T CB 0.350 69.347 68.868 0.216 0.000 1.058 47 T HN 0.565 nan 8.240 nan 0.000 0.529 48 Y N 0.772 121.304 120.300 0.387 0.000 2.114 48 Y HA -0.125 4.425 4.550 -0.000 0.000 0.282 48 Y C 2.598 178.581 175.900 0.138 0.000 1.165 48 Y CA 2.452 60.709 58.100 0.261 0.000 1.148 48 Y CB -0.333 38.166 38.460 0.063 0.000 0.972 48 Y HN 0.854 nan 8.280 nan 0.000 0.504 49 E N 0.392 120.666 120.200 0.124 0.000 2.153 49 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 49 E C 1.700 178.238 176.600 -0.104 0.000 0.988 49 E CA 1.679 58.068 56.400 -0.018 0.000 0.811 49 E CB -0.390 29.333 29.700 0.039 0.000 0.746 49 E HN 0.499 nan 8.360 nan 0.000 0.466 50 D N -0.668 119.731 120.400 -0.002 0.000 2.149 50 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 50 D C 1.649 177.881 176.300 -0.112 0.000 0.990 50 D CA 0.957 54.969 54.000 0.022 0.000 0.839 50 D CB -0.352 40.569 40.800 0.203 0.000 0.948 50 D HN 0.276 nan 8.370 nan 0.000 0.460 51 F N 1.882 121.524 119.950 -0.514 0.000 2.074 51 F HA -0.027 4.500 4.527 -0.000 0.000 0.290 51 F C 2.153 177.578 175.800 -0.625 0.000 1.118 51 F CA 1.292 58.750 58.000 -0.904 0.000 1.199 51 F CB -0.441 37.829 39.000 -1.216 0.000 1.012 51 F HN -0.270 nan 8.300 nan 0.000 0.472 52 K N 0.457 120.071 120.400 -1.309 0.000 2.152 52 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 52 K C 2.103 178.242 176.600 -0.767 0.000 1.048 52 K CA 1.776 57.322 56.287 -1.236 0.000 0.933 52 K CB -0.428 31.589 32.500 -0.806 0.000 0.721 52 K HN 0.507 nan 8.250 nan 0.000 0.447 53 S N 0.038 115.438 115.700 -0.501 0.000 2.447 53 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 53 S C 1.448 175.862 174.600 -0.309 0.000 1.006 53 S CA 0.530 58.532 58.200 -0.330 0.000 0.957 53 S CB 0.107 63.185 63.200 -0.203 0.000 0.773 53 S HN 0.318 nan 8.310 nan 0.000 0.507 54 Q N 0.507 120.084 119.800 -0.372 0.000 2.282 54 Q HA 0.420 4.760 4.340 -0.000 0.000 0.206 54 Q C 0.049 175.897 176.000 -0.254 0.000 0.878 54 Q CA -0.092 55.557 55.803 -0.256 0.000 0.944 54 Q CB -0.010 28.572 28.738 -0.260 0.000 1.100 54 Q HN 0.544 nan 8.270 nan 0.000 0.509 55 L N 4.612 125.544 121.223 -0.486 0.000 2.513 55 L HA 0.080 4.420 4.340 -0.000 0.000 0.272 55 L C -1.774 174.945 176.870 -0.252 0.000 1.187 55 L CA -1.194 53.299 54.840 -0.578 0.000 0.895 55 L CB 0.119 41.401 42.059 -1.296 0.000 1.147 55 L HN -0.097 nan 8.230 nan 0.000 0.483 56 P HA 0.035 nan 4.420 nan 0.000 0.271 56 P C -0.065 177.405 177.300 0.284 0.000 1.226 56 P CA -0.179 62.994 63.100 0.122 0.000 0.765 56 P CB 0.739 32.509 31.700 0.116 0.000 0.835 57 E N 3.473 123.779 120.200 0.176 0.000 2.153 57 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 57 E C 0.500 177.162 176.600 0.103 0.000 0.988 57 E CA 1.050 57.566 56.400 0.193 0.000 0.811 57 E CB -0.055 29.701 29.700 0.093 0.000 0.746 57 E HN 0.576 nan 8.360 nan 0.000 0.466 58 R N 0.963 121.494 120.500 0.052 0.000 2.816 58 R HA 0.290 4.630 4.340 -0.000 0.000 0.382 58 R C -0.634 175.643 176.300 -0.039 0.000 1.140 58 R CA -0.165 55.925 56.100 -0.018 0.000 1.050 58 R CB 0.429 30.720 30.300 -0.016 0.000 1.396 58 R HN -0.055 nan 8.270 nan 0.000 0.583 59 D N 0.134 120.507 120.400 -0.045 0.000 2.623 59 D HA 0.273 4.913 4.640 -0.000 0.000 0.241 59 D C -0.821 175.355 176.300 -0.205 0.000 1.241 59 D CA -0.435 53.508 54.000 -0.095 0.000 0.788 59 D CB 1.978 42.765 40.800 -0.022 0.000 1.413 59 D HN 0.053 nan 8.370 nan 0.000 0.429 60 C N 1.657 120.685 119.300 -0.453 0.000 2.382 60 C HA 0.868 5.328 4.460 -0.000 0.000 0.363 60 C C 0.059 174.548 174.990 -0.834 0.000 1.213 60 C CA -0.691 57.880 59.018 -0.747 0.000 2.363 60 C CB 0.715 27.783 27.740 -1.120 0.000 2.397 60 C HN 0.385 nan 8.230 nan 0.000 0.573 61 R N -0.050 120.166 120.500 -0.472 0.000 2.764 61 R HA 0.496 4.836 4.340 -0.000 0.000 0.270 61 R C -1.785 174.475 176.300 -0.067 0.000 1.014 61 R CA -0.648 55.339 56.100 -0.188 0.000 0.904 61 R CB 1.027 31.399 30.300 0.119 0.000 1.236 61 R HN 0.722 nan 8.270 nan 0.000 0.466 62 Y N -0.518 119.993 120.300 0.352 0.000 2.496 62 Y HA 0.813 5.363 4.550 -0.000 0.000 0.331 62 Y C 0.274 176.366 175.900 0.321 0.000 1.140 62 Y CA -0.820 57.453 58.100 0.288 0.000 1.166 62 Y CB 2.043 40.775 38.460 0.453 0.000 1.249 62 Y HN 0.758 nan 8.280 nan 0.000 0.479 63 A N 1.789 124.773 122.820 0.273 0.000 2.612 63 A HA 0.791 5.111 4.320 -0.000 0.000 0.293 63 A C -2.030 175.676 177.584 0.204 0.000 1.075 63 A CA -0.647 51.541 52.037 0.251 0.000 0.680 63 A CB 1.375 20.425 19.000 0.084 0.000 1.279 63 A HN 0.532 nan 8.150 nan 0.000 0.411 64 I N 1.194 121.947 120.570 0.304 0.000 2.447 64 I HA 0.404 4.574 4.170 -0.000 0.000 0.287 64 I C -1.539 174.716 176.117 0.229 0.000 1.023 64 I CA -0.099 61.424 61.300 0.370 0.000 1.083 64 I CB 1.410 39.784 38.000 0.623 0.000 1.245 64 I HN 0.658 nan 8.210 nan 0.000 0.434 65 F N 5.511 125.504 119.950 0.072 0.000 2.467 65 F HA 0.324 4.851 4.527 -0.000 0.000 0.336 65 F C 0.305 176.226 175.800 0.203 0.000 1.123 65 F CA -0.733 57.307 58.000 0.067 0.000 0.964 65 F CB 1.202 40.167 39.000 -0.059 0.000 1.136 65 F HN 0.370 nan 8.300 nan 0.000 0.447 66 D N 5.419 125.902 120.400 0.138 0.000 2.470 66 D HA 0.006 4.646 4.640 -0.000 0.000 0.226 66 D C -0.977 175.557 176.300 0.391 0.000 1.196 66 D CA 0.081 54.212 54.000 0.219 0.000 0.979 66 D CB -0.488 40.350 40.800 0.062 0.000 1.059 66 D HN 0.401 nan 8.370 nan 0.000 0.515 67 Y N 2.508 123.103 120.300 0.491 0.000 2.480 67 Y HA 0.166 4.717 4.550 0.000 0.000 0.341 67 Y C 0.311 176.471 175.900 0.434 0.000 1.031 67 Y CA -0.033 58.383 58.100 0.527 0.000 1.295 67 Y CB 0.456 39.132 38.460 0.360 0.000 1.162 67 Y HN 0.303 nan 8.280 nan 0.000 0.523 68 E N 6.831 126.856 120.200 -0.291 0.000 2.179 68 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 68 E C -1.572 174.942 176.600 -0.145 0.000 0.945 68 E CA -0.629 55.665 56.400 -0.177 0.000 0.792 68 E CB 0.967 30.581 29.700 -0.144 0.000 1.125 68 E HN 0.521 nan 8.360 nan 0.000 0.397 69 F N 0.046 119.923 119.950 -0.121 0.000 2.779 69 F HA 0.425 4.952 4.527 -0.000 0.000 0.316 69 F C -1.448 174.350 175.800 -0.003 0.000 1.164 69 F CA -1.086 56.894 58.000 -0.034 0.000 0.924 69 F CB 0.961 40.021 39.000 0.100 0.000 1.348 69 F HN 0.240 nan 8.300 nan 0.000 0.467 70 Q N 1.133 121.021 119.800 0.147 0.000 2.337 70 Q HA 0.719 5.059 4.340 -0.000 0.000 0.266 70 Q C -1.583 174.509 176.000 0.155 0.000 1.023 70 Q CA -1.235 54.593 55.803 0.043 0.000 0.829 70 Q CB 3.121 31.881 28.738 0.037 0.000 1.306 70 Q HN 0.581 nan 8.270 nan 0.000 0.449 71 V N 3.156 123.112 119.914 0.071 0.000 2.349 71 V HA 0.124 4.244 4.120 -0.000 0.000 0.284 71 V C -0.135 175.988 176.094 0.049 0.000 1.014 71 V CA -0.347 62.018 62.300 0.109 0.000 0.826 71 V CB 1.244 33.144 31.823 0.128 0.000 1.009 71 V HN 0.910 nan 8.190 nan 0.000 0.431 72 D N 4.408 124.839 120.400 0.051 0.000 2.800 72 D HA -0.203 4.437 4.640 -0.000 0.000 0.232 72 D C 1.361 177.670 176.300 0.015 0.000 1.137 72 D CA 1.419 55.437 54.000 0.029 0.000 0.718 72 D CB -0.706 40.109 40.800 0.025 0.000 1.084 72 D HN 1.312 nan 8.370 nan 0.000 0.432 73 G N -1.167 107.642 108.800 0.015 0.000 2.220 73 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.269 73 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.269 73 G C 0.640 175.529 174.900 -0.018 0.000 0.977 73 G CA 0.755 45.856 45.100 0.001 0.000 0.634 73 G HN 0.863 nan 8.290 nan 0.000 0.539 74 G N 0.181 108.965 108.800 -0.026 0.000 2.400 74 G HA2 0.599 4.559 3.960 -0.000 0.000 0.301 74 G HA3 0.599 4.559 3.960 -0.000 0.000 0.301 74 G C 0.317 175.161 174.900 -0.093 0.000 1.154 74 G CA 0.203 45.273 45.100 -0.050 0.000 0.852 74 G HN 0.724 nan 8.290 nan 0.000 0.511 75 Q N 1.492 121.223 119.800 -0.114 0.000 2.352 75 Q HA 0.397 4.737 4.340 -0.000 0.000 0.260 75 Q C -0.631 175.214 176.000 -0.258 0.000 0.976 75 Q CA -0.053 55.646 55.803 -0.174 0.000 0.881 75 Q CB 1.426 30.077 28.738 -0.145 0.000 1.235 75 Q HN 0.312 nan 8.270 nan 0.000 0.419 76 R N 2.269 122.501 120.500 -0.447 0.000 2.725 76 R HA 0.524 4.863 4.340 -0.000 0.000 0.277 76 R C -0.862 175.084 176.300 -0.590 0.000 0.987 76 R CA -0.660 55.068 56.100 -0.620 0.000 0.901 76 R CB 1.716 31.333 30.300 -1.138 0.000 1.207 76 R HN 0.799 nan 8.270 nan 0.000 0.463 77 N N 1.100 119.633 118.700 -0.278 0.000 2.310 77 N HA 0.304 5.044 4.740 -0.000 0.000 0.292 77 N C -1.274 174.332 175.510 0.160 0.000 1.049 77 N CA -0.657 52.374 53.050 -0.032 0.000 0.849 77 N CB 2.102 40.587 38.487 -0.004 0.000 1.532 77 N HN -0.028 nan 8.380 nan 0.000 0.479 78 K N 2.551 123.153 120.400 0.337 0.000 2.463 78 K HA 0.414 4.734 4.320 -0.000 0.000 0.255 78 K C -0.695 176.105 176.600 0.333 0.000 0.942 78 K CA -0.544 55.954 56.287 0.352 0.000 0.814 78 K CB 1.819 34.586 32.500 0.444 0.000 1.122 78 K HN 0.540 nan 8.250 nan 0.000 0.425 79 I N 2.918 123.651 120.570 0.272 0.000 2.483 79 I HA 0.010 4.180 4.170 -0.000 0.000 0.291 79 I C 0.210 176.523 176.117 0.326 0.000 1.112 79 I CA 0.603 62.079 61.300 0.294 0.000 1.350 79 I CB 0.266 38.430 38.000 0.274 0.000 1.419 79 I HN 0.284 nan 8.210 nan 0.000 0.523 80 T N 6.841 121.608 114.554 0.356 0.000 2.794 80 T HA 0.341 4.691 4.350 -0.000 0.000 0.280 80 T C -0.533 174.371 174.700 0.340 0.000 0.987 80 T CA -0.352 61.939 62.100 0.319 0.000 0.993 80 T CB 0.851 69.889 68.868 0.282 0.000 0.939 80 T HN 0.205 nan 8.240 nan 0.000 0.449 81 F N 4.552 124.621 119.950 0.198 0.000 2.404 81 F HA 0.647 5.174 4.527 -0.000 0.000 0.354 81 F C -0.817 175.101 175.800 0.197 0.000 1.122 81 F CA -1.156 56.959 58.000 0.192 0.000 1.080 81 F CB 0.404 39.478 39.000 0.123 0.000 1.131 81 F HN 0.428 nan 8.300 nan 0.000 0.471 82 I N 7.683 127.951 120.570 -0.504 0.000 2.406 82 I HA 0.299 4.468 4.170 -0.000 0.000 0.290 82 I C -1.062 174.843 176.117 -0.354 0.000 0.999 82 I CA -0.802 60.364 61.300 -0.223 0.000 1.124 82 I CB 1.924 39.943 38.000 0.031 0.000 1.289 82 I HN 0.508 nan 8.210 nan 0.000 0.441 83 L N 6.718 127.943 121.223 0.005 0.000 2.277 83 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 83 L C -0.914 176.084 176.870 0.213 0.000 1.028 83 L CA -0.428 54.527 54.840 0.190 0.000 0.835 83 L CB 1.062 43.314 42.059 0.322 0.000 1.215 83 L HN 0.714 nan 8.230 nan 0.000 0.425 84 W N 7.059 128.337 121.300 -0.038 0.000 2.332 84 W HA 0.567 5.227 4.660 0.000 0.000 0.306 84 W C -1.017 175.411 176.519 -0.152 0.000 1.149 84 W CA -0.685 56.609 57.345 -0.084 0.000 1.271 84 W CB 1.548 30.946 29.460 -0.103 0.000 1.243 84 W HN 0.609 nan 8.180 nan 0.000 0.459 85 A N 9.172 131.617 122.820 -0.626 0.000 3.300 85 A HA 0.302 4.621 4.320 -0.000 0.000 0.300 85 A C -2.581 174.585 177.584 -0.696 0.000 1.099 85 A CA -1.077 50.604 52.037 -0.594 0.000 0.846 85 A CB 0.309 19.151 19.000 -0.263 0.000 1.255 85 A HN 0.381 nan 8.150 nan 0.000 0.519 86 P HA 0.040 nan 4.420 nan 0.000 0.267 86 P C -0.107 176.946 177.300 -0.412 0.000 1.200 86 P CA 0.271 62.876 63.100 -0.825 0.000 0.772 86 P CB 0.999 32.211 31.700 -0.813 0.000 0.855 87 D N 1.197 121.431 120.400 -0.277 0.000 2.190 87 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 87 D C 1.638 177.858 176.300 -0.134 0.000 0.992 87 D CA 1.591 55.491 54.000 -0.167 0.000 0.854 87 D CB -0.294 40.437 40.800 -0.114 0.000 0.936 87 D HN 0.348 nan 8.370 nan 0.000 0.462 88 S N 0.019 115.639 115.700 -0.135 0.000 2.489 88 S HA 0.156 4.626 4.470 -0.000 0.000 0.228 88 S C 1.070 175.613 174.600 -0.096 0.000 0.995 88 S CA 0.124 58.269 58.200 -0.093 0.000 0.934 88 S CB 0.130 63.289 63.200 -0.068 0.000 0.771 88 S HN 0.338 nan 8.310 nan 0.000 0.522 89 A N 3.109 125.844 122.820 -0.141 0.000 2.425 89 A HA 0.455 4.775 4.320 -0.000 0.000 0.242 89 A C -2.394 175.142 177.584 -0.080 0.000 1.077 89 A CA -1.194 50.771 52.037 -0.121 0.000 0.781 89 A CB -0.342 18.546 19.000 -0.187 0.000 1.020 89 A HN 0.126 nan 8.150 nan 0.000 0.494 90 P HA 0.219 nan 4.420 nan 0.000 0.272 90 P C 0.594 177.882 177.300 -0.020 0.000 1.223 90 P CA -0.422 62.663 63.100 -0.026 0.000 0.784 90 P CB 0.344 32.039 31.700 -0.009 0.000 0.923 91 I N 1.060 121.621 120.570 -0.014 0.000 2.194 91 I HA -0.280 3.889 4.170 -0.000 0.000 0.246 91 I C 2.395 178.518 176.117 0.010 0.000 1.093 91 I CA 1.880 63.176 61.300 -0.007 0.000 1.355 91 I CB -0.653 37.344 38.000 -0.005 0.000 1.046 91 I HN 0.467 nan 8.210 nan 0.000 0.413 92 K N 0.115 120.524 120.400 0.015 0.000 2.009 92 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 92 K C 2.445 179.077 176.600 0.053 0.000 1.049 92 K CA 1.997 58.300 56.287 0.027 0.000 0.929 92 K CB -0.308 32.206 32.500 0.023 0.000 0.714 92 K HN 0.273 nan 8.250 nan 0.000 0.440 93 S N 0.581 116.318 115.700 0.062 0.000 2.351 93 S HA -0.193 4.277 4.470 -0.000 0.000 0.220 93 S C 1.721 176.415 174.600 0.156 0.000 1.035 93 S CA 1.898 60.173 58.200 0.126 0.000 1.031 93 S CB -0.221 63.010 63.200 0.051 0.000 0.928 93 S HN 0.372 nan 8.310 nan 0.000 0.433 94 K N 0.386 120.813 120.400 0.045 0.000 2.103 94 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 94 K C 2.334 178.984 176.600 0.085 0.000 1.048 94 K CA 1.742 58.049 56.287 0.034 0.000 0.930 94 K CB -0.357 32.128 32.500 -0.025 0.000 0.716 94 K HN 0.467 nan 8.250 nan 0.000 0.444 95 M N 0.362 120.001 119.600 0.065 0.000 2.132 95 M HA -0.104 4.376 4.480 -0.000 0.000 0.263 95 M C 2.388 178.733 176.300 0.074 0.000 1.065 95 M CA 1.541 56.876 55.300 0.058 0.000 1.122 95 M CB -0.305 32.315 32.600 0.034 0.000 1.365 95 M HN 0.140 nan 8.290 nan 0.000 0.411 96 M N -0.944 118.701 119.600 0.075 0.000 2.080 96 M HA -0.221 4.259 4.480 -0.000 0.000 0.260 96 M C 2.079 178.383 176.300 0.006 0.000 1.068 96 M CA 1.975 57.281 55.300 0.011 0.000 1.109 96 M CB -0.545 32.017 32.600 -0.063 0.000 1.342 96 M HN 0.213 nan 8.290 nan 0.000 0.405 97 Y N -0.232 120.090 120.300 0.036 0.000 2.314 97 Y HA -0.114 4.435 4.550 -0.000 0.000 0.293 97 Y C 2.680 178.701 175.900 0.203 0.000 1.129 97 Y CA 1.270 59.420 58.100 0.082 0.000 1.201 97 Y CB -0.992 37.374 38.460 -0.158 0.000 0.999 97 Y HN 0.218 nan 8.280 nan 0.000 0.541 98 T N -0.623 114.081 114.554 0.251 0.000 2.737 98 T HA -0.185 4.165 4.350 -0.000 0.000 0.265 98 T C 2.140 176.926 174.700 0.143 0.000 1.038 98 T CA 1.848 64.058 62.100 0.184 0.000 1.144 98 T CB -0.477 68.459 68.868 0.113 0.000 0.866 98 T HN 0.506 nan 8.240 nan 0.000 0.434 99 S N 1.008 116.769 115.700 0.102 0.000 2.423 99 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 99 S C 1.906 176.539 174.600 0.055 0.000 1.014 99 S CA 1.132 59.367 58.200 0.060 0.000 0.965 99 S CB -0.651 62.569 63.200 0.033 0.000 0.785 99 S HN 0.472 nan 8.310 nan 0.000 0.495 100 T N 2.310 116.923 114.554 0.099 0.000 3.065 100 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 100 T C 1.636 176.348 174.700 0.021 0.000 1.099 100 T CA 0.642 62.779 62.100 0.063 0.000 1.063 100 T CB -0.028 68.888 68.868 0.079 0.000 0.948 100 T HN 0.767 nan 8.240 nan 0.000 0.506 101 K N 2.071 122.542 120.400 0.118 0.000 2.074 101 K HA -0.209 4.110 4.320 -0.000 0.000 0.209 101 K C 1.260 177.745 176.600 -0.192 0.000 1.048 101 K CA 1.955 58.233 56.287 -0.014 0.000 0.926 101 K CB -0.336 32.302 32.500 0.231 0.000 0.713 101 K HN 0.139 nan 8.250 nan 0.000 0.444 102 D N 0.904 121.227 120.400 -0.129 0.000 2.144 102 D HA -0.134 4.505 4.640 -0.000 0.000 0.200 102 D C 2.119 178.297 176.300 -0.204 0.000 0.978 102 D CA 1.362 55.263 54.000 -0.166 0.000 0.833 102 D CB -0.264 40.476 40.800 -0.099 0.000 0.961 102 D HN 0.354 nan 8.370 nan 0.000 0.470 103 S N 0.660 116.257 115.700 -0.171 0.000 2.353 103 S HA -0.172 4.298 4.470 -0.000 0.000 0.222 103 S C 2.094 176.538 174.600 -0.260 0.000 1.035 103 S CA 0.898 58.992 58.200 -0.177 0.000 1.025 103 S CB -0.350 62.772 63.200 -0.130 0.000 0.902 103 S HN 0.298 nan 8.310 nan 0.000 0.440 104 I N 0.763 121.120 120.570 -0.355 0.000 2.179 104 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 104 I C 2.369 178.172 176.117 -0.525 0.000 1.088 104 I CA 1.611 62.633 61.300 -0.463 0.000 1.357 104 I CB -0.284 37.339 38.000 -0.629 0.000 1.051 104 I HN 0.270 nan 8.210 nan 0.000 0.409 105 K N 0.675 120.699 120.400 -0.628 0.000 2.032 105 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 105 K C 2.103 178.447 176.600 -0.427 0.000 1.048 105 K CA 1.810 57.690 56.287 -0.679 0.000 0.927 105 K CB -0.169 31.876 32.500 -0.759 0.000 0.712 105 K HN 0.370 nan 8.250 nan 0.000 0.441 106 K N 0.747 120.956 120.400 -0.318 0.000 2.211 106 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 106 K C 1.879 178.354 176.600 -0.208 0.000 1.050 106 K CA 0.991 57.146 56.287 -0.219 0.000 0.945 106 K CB 0.069 32.471 32.500 -0.163 0.000 0.732 106 K HN 0.092 nan 8.250 nan 0.000 0.451 107 K N 0.163 120.414 120.400 -0.248 0.000 2.305 107 K HA 0.006 4.326 4.320 -0.000 0.000 0.199 107 K C 0.054 176.484 176.600 -0.284 0.000 1.047 107 K CA 0.298 56.454 56.287 -0.219 0.000 0.976 107 K CB 0.268 32.638 32.500 -0.217 0.000 0.765 107 K HN -0.045 nan 8.250 nan 0.000 0.474 108 L N 2.196 123.150 121.223 -0.448 0.000 2.466 108 L HA 0.105 4.445 4.340 -0.000 0.000 0.248 108 L C -0.616 175.962 176.870 -0.487 0.000 1.240 108 L CA -0.196 54.163 54.840 -0.802 0.000 1.180 108 L CB 0.155 41.578 42.059 -1.061 0.000 1.413 108 L HN -0.218 nan 8.230 nan 0.000 0.406 109 V N 2.021 121.845 119.914 -0.149 0.000 2.509 109 V HA 0.336 4.456 4.120 -0.000 0.000 0.297 109 V C 1.360 177.579 176.094 0.208 0.000 1.014 109 V CA 1.078 63.395 62.300 0.028 0.000 1.127 109 V CB 0.189 32.046 31.823 0.057 0.000 0.925 109 V HN 0.926 nan 8.190 nan 0.000 0.480 110 G N 4.499 113.396 108.800 0.162 0.000 2.205 110 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.180 110 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.180 110 G C -0.005 175.041 174.900 0.243 0.000 1.004 110 G CA -0.418 44.816 45.100 0.223 0.000 0.670 110 G HN 0.597 nan 8.290 nan 0.000 0.496 111 I N 1.266 121.947 120.570 0.186 0.000 2.683 111 I HA 0.094 4.264 4.170 -0.000 0.000 0.286 111 I C 1.604 177.813 176.117 0.153 0.000 1.175 111 I CA 0.785 62.196 61.300 0.186 0.000 1.429 111 I CB 1.055 39.112 38.000 0.096 0.000 1.371 111 I HN 0.263 nan 8.210 nan 0.000 0.569 112 Q N 4.037 123.948 119.800 0.186 0.000 2.423 112 Q HA 0.250 4.590 4.340 -0.000 0.000 0.231 112 Q C -0.550 175.539 176.000 0.148 0.000 0.894 112 Q CA 0.401 56.296 55.803 0.154 0.000 0.938 112 Q CB 1.087 29.923 28.738 0.165 0.000 1.079 112 Q HN 0.512 nan 8.270 nan 0.000 0.552 113 V N 1.388 121.409 119.914 0.178 0.000 2.789 113 V HA 0.308 4.428 4.120 -0.000 0.000 0.311 113 V C -0.995 175.217 176.094 0.196 0.000 1.073 113 V CA -0.799 61.596 62.300 0.158 0.000 0.921 113 V CB 2.155 34.066 31.823 0.147 0.000 1.009 113 V HN 0.084 nan 8.190 nan 0.000 0.426 114 E N 2.813 123.116 120.200 0.172 0.000 2.199 114 E HA 0.680 5.030 4.350 -0.000 0.000 0.265 114 E C -1.598 175.109 176.600 0.179 0.000 0.882 114 E CA -0.579 55.959 56.400 0.231 0.000 0.759 114 E CB 2.809 32.632 29.700 0.204 0.000 1.148 114 E HN 0.373 nan 8.360 nan 0.000 0.412 115 V N 2.416 122.447 119.914 0.194 0.000 2.735 115 V HA 0.306 4.426 4.120 -0.000 0.000 0.310 115 V C -0.407 175.787 176.094 0.166 0.000 1.061 115 V CA -0.828 61.556 62.300 0.139 0.000 0.913 115 V CB 2.056 33.938 31.823 0.099 0.000 1.005 115 V HN 0.627 nan 8.190 nan 0.000 0.428 116 Q N 2.484 122.367 119.800 0.139 0.000 2.330 116 Q HA 0.792 5.132 4.340 -0.000 0.000 0.269 116 Q C -1.100 174.970 176.000 0.116 0.000 1.022 116 Q CA -0.607 55.278 55.803 0.137 0.000 0.796 116 Q CB 2.039 30.848 28.738 0.118 0.000 1.271 116 Q HN 0.962 nan 8.270 nan 0.000 0.450 117 A N 2.221 125.128 122.820 0.144 0.000 2.374 117 A HA 0.513 4.832 4.320 -0.000 0.000 0.305 117 A C 0.110 177.715 177.584 0.035 0.000 1.053 117 A CA -0.356 51.779 52.037 0.164 0.000 0.726 117 A CB 1.527 20.725 19.000 0.330 0.000 1.229 117 A HN 0.830 nan 8.150 nan 0.000 0.431 118 T N -1.959 112.569 114.554 -0.044 0.000 3.044 118 T HA 0.406 4.756 4.350 -0.000 0.000 0.260 118 T C 0.095 174.666 174.700 -0.215 0.000 1.019 118 T CA 0.823 62.780 62.100 -0.238 0.000 0.921 118 T CB -0.437 68.339 68.868 -0.153 0.000 1.053 118 T HN 0.822 nan 8.240 nan 0.000 0.533 119 D N -0.491 119.938 120.400 0.050 0.000 2.946 119 D HA 0.602 5.242 4.640 -0.000 0.000 0.337 119 D C 1.315 177.795 176.300 0.300 0.000 1.332 119 D CA -0.256 53.841 54.000 0.162 0.000 0.935 119 D CB 0.700 41.533 40.800 0.056 0.000 1.440 119 D HN -0.035 nan 8.370 nan 0.000 0.540 120 A N 0.009 122.943 122.820 0.190 0.000 1.877 120 A HA 0.174 4.494 4.320 -0.000 0.000 0.216 120 A C 2.164 179.787 177.584 0.065 0.000 1.186 120 A CA 3.031 55.131 52.037 0.105 0.000 0.620 120 A CB -1.443 17.590 19.000 0.055 0.000 0.822 120 A HN 0.788 nan 8.150 nan 0.000 0.443 121 A N -0.445 122.407 122.820 0.053 0.000 1.902 121 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 121 A C 1.925 179.530 177.584 0.035 0.000 1.181 121 A CA 1.696 53.750 52.037 0.029 0.000 0.623 121 A CB -0.509 18.502 19.000 0.018 0.000 0.818 121 A HN 0.622 nan 8.150 nan 0.000 0.443 122 E N -1.332 118.910 120.200 0.069 0.000 2.150 122 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 122 E C 1.012 177.675 176.600 0.105 0.000 0.985 122 E CA 0.846 57.294 56.400 0.080 0.000 0.814 122 E CB -0.015 29.743 29.700 0.096 0.000 0.752 122 E HN 0.538 nan 8.360 nan 0.000 0.466 123 I N 0.701 121.351 120.570 0.134 0.000 3.891 123 I HA -0.002 4.168 4.170 -0.000 0.000 0.331 123 I C 0.159 176.326 176.117 0.083 0.000 1.406 123 I CA -0.117 61.245 61.300 0.102 0.000 1.139 123 I CB -0.100 37.888 38.000 -0.020 0.000 1.056 123 I HN -0.136 nan 8.210 nan 0.000 0.399 124 S N -1.297 114.425 115.700 0.037 0.000 2.593 124 S HA 0.114 4.584 4.470 -0.000 0.000 0.269 124 S C 1.285 175.811 174.600 -0.124 0.000 1.334 124 S CA -0.330 57.874 58.200 0.006 0.000 1.015 124 S CB 0.916 64.097 63.200 -0.032 0.000 0.912 124 S HN 0.427 nan 8.310 nan 0.000 0.541 125 E N 0.731 120.768 120.200 -0.271 0.000 2.077 125 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 125 E C 1.202 177.527 176.600 -0.458 0.000 0.989 125 E CA 1.530 57.481 56.400 -0.748 0.000 0.800 125 E CB -0.266 29.042 29.700 -0.653 0.000 0.746 125 E HN 0.862 nan 8.360 nan 0.000 0.452 126 D N -0.317 119.932 120.400 -0.252 0.000 2.106 126 D HA -0.195 4.445 4.640 -0.000 0.000 0.191 126 D C 1.775 177.959 176.300 -0.193 0.000 0.997 126 D CA 1.981 55.871 54.000 -0.184 0.000 0.834 126 D CB -0.089 40.645 40.800 -0.110 0.000 0.956 126 D HN 0.273 nan 8.370 nan 0.000 0.448 127 A N -0.468 122.257 122.820 -0.159 0.000 1.969 127 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 127 A C 2.368 179.841 177.584 -0.185 0.000 1.169 127 A CA 1.142 53.102 52.037 -0.129 0.000 0.635 127 A CB -0.460 18.502 19.000 -0.063 0.000 0.810 127 A HN 0.200 nan 8.150 nan 0.000 0.445 128 V N 0.874 120.625 119.914 -0.273 0.000 2.379 128 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 128 V C 2.886 178.656 176.094 -0.540 0.000 1.044 128 V CA 2.142 64.233 62.300 -0.348 0.000 1.036 128 V CB -0.802 30.808 31.823 -0.355 0.000 0.664 128 V HN 0.744 nan 8.190 nan 0.000 0.453 129 S N -0.006 115.280 115.700 -0.692 0.000 2.383 129 S HA -0.267 4.203 4.470 -0.000 0.000 0.227 129 S C 1.885 176.228 174.600 -0.429 0.000 1.026 129 S CA 1.578 59.346 58.200 -0.720 0.000 0.981 129 S CB -0.454 62.445 63.200 -0.502 0.000 0.818 129 S HN 0.704 nan 8.310 nan 0.000 0.472 130 E N 1.406 121.428 120.200 -0.296 0.000 2.070 130 E HA -0.219 4.130 4.350 -0.000 0.000 0.197 130 E C 2.306 178.796 176.600 -0.182 0.000 1.004 130 E CA 1.119 57.399 56.400 -0.199 0.000 0.805 130 E CB 0.008 29.625 29.700 -0.139 0.000 0.744 130 E HN 0.312 nan 8.360 nan 0.000 0.451 131 R N -0.078 120.317 120.500 -0.174 0.000 2.066 131 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 131 R C 2.272 178.495 176.300 -0.127 0.000 1.131 131 R CA 1.164 57.194 56.100 -0.116 0.000 0.955 131 R CB -0.941 29.311 30.300 -0.080 0.000 0.851 131 R HN 0.252 nan 8.270 nan 0.000 0.432 132 A N 2.455 125.145 122.820 -0.216 0.000 1.902 132 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 132 A C 1.842 179.271 177.584 -0.259 0.000 1.181 132 A CA 1.499 53.433 52.037 -0.171 0.000 0.623 132 A CB -0.286 18.593 19.000 -0.203 0.000 0.818 132 A HN 0.306 nan 8.150 nan 0.000 0.443 133 K N -1.104 119.002 120.400 -0.490 0.000 2.555 133 K HA 0.060 4.380 4.320 -0.000 0.000 0.193 133 K C 0.552 177.073 176.600 -0.132 0.000 1.032 133 K CA 1.002 57.001 56.287 -0.480 0.000 1.004 133 K CB 0.077 32.243 32.500 -0.555 0.000 0.804 133 K HN 0.553 nan 8.250 nan 0.000 0.496 134 K N -0.841 119.506 120.400 -0.088 0.000 5.199 134 K HA -0.184 4.136 4.320 -0.000 0.000 0.460 134 K C 0.066 176.646 176.600 -0.033 0.000 0.352 134 K CA 1.314 57.586 56.287 -0.024 0.000 1.973 134 K CB -1.185 31.325 32.500 0.015 0.000 0.539 134 K HN 0.469 nan 8.250 nan 0.000 0.601 135 D N 0.000 120.376 120.400 -0.040 0.000 6.856 135 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 135 D CA 0.000 nan 54.000 nan 0.000 0.868 135 D CB 0.000 nan 40.800 nan 0.000 0.688 135 D HN 0.000 nan 8.370 nan 0.000 0.683