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 2iqq_1_B DATA FIRST_RESID 14 DATA SEQUENCE SSHTVGPXLA ANAFLQLLEQ KNLFDKTQRV KVELYGSLAL TGKGHGTDKA DATA SEQUENCE ILNGLENKAP ETVDPASXIP RXHEILDSNL LNLAGKKEIP FHEATDFLFL DATA SEQUENCE QKELLPKHSN GXRFSAFDGN ANLLIEQVYY SIGGGFITTE EDFDK 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.686 174.600 0.144 0.000 1.055 14 S CA 0.000 58.327 58.200 0.211 0.000 1.107 14 S CB 0.000 63.280 63.200 0.133 0.000 0.593 15 S N 0.706 116.462 115.700 0.094 0.000 2.942 15 S HA 0.175 4.646 4.470 0.001 0.000 0.244 15 S C 0.542 175.097 174.600 -0.074 0.000 1.011 15 S CA 0.313 58.520 58.200 0.011 0.000 1.102 15 S CB -0.715 62.467 63.200 -0.031 0.000 0.812 15 S HN 0.581 nan 8.310 nan 0.000 0.486 16 H N 0.443 119.564 119.070 0.085 0.000 2.575 16 H HA 0.153 4.710 4.556 0.001 0.000 0.267 16 H C 2.204 177.591 175.328 0.099 0.000 0.966 16 H CA 1.156 57.264 56.048 0.101 0.000 1.165 16 H CB 0.620 30.448 29.762 0.111 0.000 1.433 16 H HN 0.713 nan 8.280 nan 0.000 0.544 17 T N -3.358 111.299 114.554 0.172 0.000 3.156 17 T HA 0.016 4.367 4.350 0.001 0.000 0.236 17 T C 2.084 176.834 174.700 0.084 0.000 0.978 17 T CA 0.523 62.697 62.100 0.124 0.000 1.240 17 T CB -0.706 68.224 68.868 0.102 0.000 0.951 17 T HN -0.011 nan 8.240 nan 0.000 0.420 18 V N 2.513 122.466 119.914 0.065 0.000 2.233 18 V HA -0.042 4.079 4.120 0.001 0.000 0.247 18 V C 3.080 179.190 176.094 0.027 0.000 1.050 18 V CA 2.351 64.677 62.300 0.043 0.000 1.010 18 V CB -1.599 30.250 31.823 0.042 0.000 0.637 18 V HN 0.729 nan 8.190 nan 0.000 0.444 19 G N 1.134 109.942 108.800 0.014 0.000 2.514 19 G HA2 -0.166 3.794 3.960 0.001 0.000 0.217 19 G HA3 -0.166 3.794 3.960 0.001 0.000 0.217 19 G C -1.130 173.768 174.900 -0.004 0.000 1.198 19 G CA 0.632 45.723 45.100 -0.015 0.000 0.780 19 G HN 0.481 nan 8.290 nan 0.000 0.565 23 A N 1.169 123.811 122.820 -0.297 0.000 1.849 23 A HA -0.202 4.118 4.320 0.001 0.000 0.217 23 A C 2.356 179.396 177.584 -0.907 0.000 1.202 23 A CA 3.096 54.712 52.037 -0.702 0.000 0.629 23 A CB -0.941 17.817 19.000 -0.404 0.000 0.834 23 A HN 0.461 nan 8.150 nan 0.000 0.447 24 A N -0.011 122.442 122.820 -0.612 0.000 1.896 24 A HA -0.346 3.974 4.320 0.001 0.000 0.220 24 A C 1.925 179.321 177.584 -0.314 0.000 1.206 24 A CA 2.517 54.230 52.037 -0.540 0.000 0.647 24 A CB -1.000 17.968 19.000 -0.053 0.000 0.828 24 A HN 0.597 nan 8.150 nan 0.000 0.455 25 N N 0.020 118.595 118.700 -0.209 0.000 2.104 25 N HA -0.116 4.625 4.740 0.001 0.000 0.190 25 N C 1.828 177.253 175.510 -0.142 0.000 1.024 25 N CA 1.756 54.728 53.050 -0.130 0.000 0.853 25 N CB -0.610 37.819 38.487 -0.096 0.000 1.008 25 N HN 0.530 nan 8.380 nan 0.000 0.424 26 A N -0.059 122.626 122.820 -0.225 0.000 1.898 26 A HA -0.088 4.232 4.320 0.001 0.000 0.216 26 A C 2.106 179.674 177.584 -0.026 0.000 1.181 26 A CA 0.819 52.776 52.037 -0.133 0.000 0.620 26 A CB -0.880 18.012 19.000 -0.179 0.000 0.819 26 A HN 0.273 nan 8.150 nan 0.000 0.442 27 F N 0.811 120.559 119.950 -0.337 0.000 2.134 27 F HA -0.121 4.406 4.527 0.000 0.000 0.299 27 F C 1.924 177.675 175.800 -0.082 0.000 1.097 27 F CA 1.349 59.242 58.000 -0.179 0.000 1.264 27 F CB -0.356 38.366 39.000 -0.462 0.000 1.001 27 F HN 0.134 nan 8.300 nan 0.000 0.479 28 L N -0.333 120.854 121.223 -0.059 0.000 2.043 28 L HA -0.295 4.046 4.340 0.001 0.000 0.212 28 L C 2.425 179.221 176.870 -0.123 0.000 1.075 28 L CA 1.723 56.512 54.840 -0.086 0.000 0.752 28 L CB -0.922 41.115 42.059 -0.036 0.000 0.891 28 L HN 0.220 nan 8.230 nan 0.000 0.432 29 Q N -0.632 119.110 119.800 -0.097 0.000 2.167 29 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 29 Q C 2.198 178.150 176.000 -0.080 0.000 0.970 29 Q CA 1.028 56.783 55.803 -0.081 0.000 0.855 29 Q CB -0.165 28.544 28.738 -0.048 0.000 0.911 29 Q HN 0.301 nan 8.270 nan 0.000 0.438 30 L N 0.609 121.777 121.223 -0.091 0.000 2.046 30 L HA -0.146 4.194 4.340 0.001 0.000 0.208 30 L C 1.833 178.609 176.870 -0.156 0.000 1.077 30 L CA 1.573 56.356 54.840 -0.095 0.000 0.747 30 L CB -0.459 41.562 42.059 -0.062 0.000 0.896 30 L HN 0.245 nan 8.230 nan 0.000 0.432 31 L N -0.783 120.293 121.223 -0.246 0.000 2.083 31 L HA -0.189 4.152 4.340 0.001 0.000 0.209 31 L C 2.557 179.415 176.870 -0.020 0.000 1.083 31 L CA 1.233 55.982 54.840 -0.152 0.000 0.752 31 L CB -0.584 41.419 42.059 -0.093 0.000 0.899 31 L HN 0.376 nan 8.230 nan 0.000 0.433 32 E N -0.395 119.777 120.200 -0.047 0.000 2.051 32 E HA -0.229 4.121 4.350 0.001 0.000 0.189 32 E C 2.009 178.588 176.600 -0.034 0.000 0.979 32 E CA 0.618 56.991 56.400 -0.044 0.000 0.803 32 E CB -0.254 29.383 29.700 -0.104 0.000 0.761 32 E HN 0.488 nan 8.360 nan 0.000 0.451 33 Q N 0.726 120.501 119.800 -0.042 0.000 2.197 33 Q HA -0.153 4.188 4.340 0.001 0.000 0.207 33 Q C 1.325 177.313 176.000 -0.020 0.000 0.984 33 Q CA 1.131 56.917 55.803 -0.028 0.000 0.869 33 Q CB 0.219 28.943 28.738 -0.023 0.000 0.906 33 Q HN 0.029 nan 8.270 nan 0.000 0.426 34 K N -0.032 120.353 120.400 -0.025 0.000 2.358 34 K HA 0.025 4.345 4.320 0.001 0.000 0.200 34 K C 0.214 176.809 176.600 -0.008 0.000 1.030 34 K CA 0.122 56.397 56.287 -0.019 0.000 1.097 34 K CB 0.308 32.789 32.500 -0.031 0.000 0.862 34 K HN 0.191 nan 8.250 nan 0.000 0.534 35 N N 1.148 119.849 118.700 0.003 0.000 2.708 35 N HA -0.181 4.559 4.740 0.001 0.000 0.249 35 N C -0.105 175.421 175.510 0.027 0.000 1.097 35 N CA 0.414 53.478 53.050 0.023 0.000 0.710 35 N CB -1.454 37.042 38.487 0.016 0.000 1.032 35 N HN 0.229 nan 8.380 nan 0.000 0.551 36 L N -1.383 119.851 121.223 0.019 0.000 2.640 36 L HA 0.261 4.602 4.340 0.001 0.000 0.230 36 L C 1.695 178.571 176.870 0.010 0.000 1.123 36 L CA -0.236 54.604 54.840 0.000 0.000 0.900 36 L CB -0.249 41.789 42.059 -0.036 0.000 1.146 36 L HN 0.170 nan 8.230 nan 0.000 0.484 37 F N 1.741 121.654 119.950 -0.062 0.000 2.102 37 F HA -0.215 4.313 4.527 0.002 0.000 0.298 37 F C 2.089 177.879 175.800 -0.016 0.000 1.105 37 F CA 1.771 59.741 58.000 -0.050 0.000 1.239 37 F CB 0.086 39.054 39.000 -0.053 0.000 0.991 37 F HN 0.122 nan 8.300 nan 0.000 0.474 38 D N 0.159 120.589 120.400 0.051 0.000 2.178 38 D HA -0.160 4.480 4.640 0.001 0.000 0.202 38 D C 2.023 178.263 176.300 -0.100 0.000 0.974 38 D CA 1.139 55.124 54.000 -0.025 0.000 0.841 38 D CB -0.277 40.566 40.800 0.071 0.000 0.953 38 D HN 0.276 nan 8.370 nan 0.000 0.478 39 K N -0.211 120.147 120.400 -0.070 0.000 2.432 39 K HA 0.031 4.352 4.320 0.001 0.000 0.196 39 K C 0.043 176.601 176.600 -0.071 0.000 1.038 39 K CA 0.323 56.579 56.287 -0.050 0.000 0.986 39 K CB 0.326 32.814 32.500 -0.020 0.000 0.782 39 K HN -0.087 nan 8.250 nan 0.000 0.485 40 T N 1.505 115.968 114.554 -0.151 0.000 2.737 40 T HA 0.092 4.443 4.350 0.001 0.000 0.296 40 T C 0.521 175.157 174.700 -0.106 0.000 0.922 40 T CA -0.214 61.811 62.100 -0.125 0.000 1.079 40 T CB 1.248 69.998 68.868 -0.197 0.000 0.892 40 T HN 0.063 nan 8.240 nan 0.000 0.514 41 Q N 2.001 121.806 119.800 0.009 0.000 2.280 41 Q HA 0.224 4.564 4.340 0.001 0.000 0.244 41 Q C 0.584 176.645 176.000 0.101 0.000 0.847 41 Q CA 0.240 56.063 55.803 0.033 0.000 0.945 41 Q CB 0.987 29.748 28.738 0.038 0.000 1.115 41 Q HN 0.588 nan 8.270 nan 0.000 0.513 42 R N -0.261 120.344 120.500 0.175 0.000 2.651 42 R HA 0.597 4.937 4.340 0.001 0.000 0.278 42 R C -1.696 174.819 176.300 0.358 0.000 1.010 42 R CA -0.322 55.921 56.100 0.239 0.000 0.896 42 R CB 1.827 32.232 30.300 0.175 0.000 1.211 42 R HN -0.170 nan 8.270 nan 0.000 0.456 43 V N 3.429 123.565 119.914 0.370 0.000 2.735 43 V HA 0.507 4.628 4.120 0.001 0.000 0.310 43 V C -0.855 175.466 176.094 0.378 0.000 1.061 43 V CA -0.754 61.795 62.300 0.417 0.000 0.913 43 V CB 2.038 34.107 31.823 0.409 0.000 1.005 43 V HN 0.764 nan 8.190 nan 0.000 0.428 44 K N 3.184 123.777 120.400 0.321 0.000 2.378 44 K HA 0.821 5.142 4.320 0.001 0.000 0.252 44 K C -1.814 174.722 176.600 -0.107 0.000 0.931 44 K CA -0.473 55.903 56.287 0.150 0.000 0.794 44 K CB 2.193 34.824 32.500 0.218 0.000 1.181 44 K HN 0.445 nan 8.250 nan 0.000 0.425 45 V N 3.082 122.796 119.914 -0.332 0.000 2.555 45 V HA 0.433 4.554 4.120 0.001 0.000 0.302 45 V C -0.938 174.691 176.094 -0.774 0.000 1.038 45 V CA -0.769 61.063 62.300 -0.780 0.000 0.887 45 V CB 1.711 32.816 31.823 -1.196 0.000 0.991 45 V HN 0.860 nan 8.190 nan 0.000 0.434 46 E N 4.293 124.067 120.200 -0.711 0.000 2.246 46 E HA 0.609 4.960 4.350 0.001 0.000 0.266 46 E C -1.505 174.728 176.600 -0.612 0.000 0.880 46 E CA -0.574 55.478 56.400 -0.580 0.000 0.762 46 E CB 2.549 32.047 29.700 -0.338 0.000 1.180 46 E HN 0.494 nan 8.360 nan 0.000 0.416 47 L N 2.988 123.793 121.223 -0.698 0.000 2.331 47 L HA 0.591 4.931 4.340 0.001 0.000 0.275 47 L C -0.855 175.694 176.870 -0.534 0.000 1.022 47 L CA -0.864 53.683 54.840 -0.488 0.000 0.812 47 L CB 0.756 42.538 42.059 -0.462 0.000 1.257 47 L HN 0.545 nan 8.230 nan 0.000 0.435 48 Y N -0.316 119.926 120.300 -0.097 0.000 2.634 48 Y HA 0.628 5.178 4.550 0.001 0.000 0.340 48 Y C 0.997 176.905 175.900 0.013 0.000 1.058 48 Y CA 0.182 58.257 58.100 -0.041 0.000 1.081 48 Y CB 1.650 40.073 38.460 -0.062 0.000 1.295 48 Y HN 0.774 nan 8.280 nan 0.000 0.487 49 G N 0.699 109.616 108.800 0.196 0.000 2.652 49 G HA2 -0.375 3.586 3.960 0.001 0.000 0.318 49 G HA3 -0.375 3.586 3.960 0.001 0.000 0.318 49 G C 1.137 176.110 174.900 0.120 0.000 1.295 49 G CA 0.991 46.165 45.100 0.123 0.000 0.999 49 G HN 0.913 nan 8.290 nan 0.000 0.548 50 S N -0.258 115.519 115.700 0.129 0.000 2.447 50 S HA 0.022 4.493 4.470 0.001 0.000 0.233 50 S C 2.321 177.070 174.600 0.248 0.000 1.006 50 S CA 1.632 59.938 58.200 0.177 0.000 0.957 50 S CB -0.100 63.239 63.200 0.232 0.000 0.773 50 S HN 0.515 nan 8.310 nan 0.000 0.507 51 L N 1.942 123.318 121.223 0.256 0.000 2.027 51 L HA 0.089 4.429 4.340 0.001 0.000 0.206 51 L C 2.751 179.765 176.870 0.241 0.000 1.074 51 L CA 1.590 56.598 54.840 0.280 0.000 0.745 51 L CB -1.355 40.812 42.059 0.179 0.000 0.898 51 L HN 0.372 nan 8.230 nan 0.000 0.433 52 A N -1.403 121.522 122.820 0.175 0.000 1.969 52 A HA -0.134 4.187 4.320 0.001 0.000 0.218 52 A C 2.171 179.935 177.584 0.300 0.000 1.169 52 A CA 1.106 53.297 52.037 0.257 0.000 0.635 52 A CB -0.634 18.416 19.000 0.084 0.000 0.810 52 A HN 0.332 nan 8.150 nan 0.000 0.445 53 L N -0.506 120.811 121.223 0.156 0.000 2.395 53 L HA 0.010 4.351 4.340 0.001 0.000 0.218 53 L C 0.766 177.634 176.870 -0.005 0.000 1.130 53 L CA 1.516 56.393 54.840 0.061 0.000 0.826 53 L CB -0.514 41.572 42.059 0.044 0.000 0.941 53 L HN 0.335 nan 8.230 nan 0.000 0.451 54 T N 0.200 114.777 114.554 0.037 0.000 3.145 54 T HA 0.481 4.832 4.350 0.001 0.000 0.362 54 T C 0.584 175.291 174.700 0.012 0.000 1.340 54 T CA -0.361 61.700 62.100 -0.065 0.000 1.069 54 T CB 0.202 68.999 68.868 -0.117 0.000 1.129 54 T HN 0.402 nan 8.240 nan 0.000 0.585 55 G N 2.306 111.000 108.800 -0.176 0.000 2.525 55 G HA2 0.284 4.244 3.960 0.001 0.000 0.276 55 G HA3 0.284 4.244 3.960 0.001 0.000 0.276 55 G C -0.182 174.581 174.900 -0.228 0.000 1.388 55 G CA -0.733 44.215 45.100 -0.254 0.000 1.050 55 G HN 0.704 nan 8.290 nan 0.000 0.520 56 K N -0.226 119.718 120.400 -0.760 0.000 2.511 56 K HA 0.180 4.500 4.320 0.001 0.000 0.277 56 K C 1.351 177.939 176.600 -0.019 0.000 1.025 56 K CA 1.376 57.404 56.287 -0.431 0.000 1.112 56 K CB -0.124 32.104 32.500 -0.454 0.000 0.859 56 K HN 1.087 nan 8.250 nan 0.000 0.485 57 G N 3.353 112.162 108.800 0.015 0.000 2.179 57 G HA2 -0.271 3.690 3.960 0.001 0.000 0.260 57 G HA3 -0.271 3.690 3.960 0.001 0.000 0.260 57 G C 0.135 174.959 174.900 -0.127 0.000 0.977 57 G CA 0.498 45.574 45.100 -0.039 0.000 0.641 57 G HN 0.836 nan 8.290 nan 0.000 0.533 58 H N -0.269 118.803 119.070 0.002 0.000 2.507 58 H HA 0.466 5.023 4.556 0.001 0.000 0.294 58 H C 1.804 177.159 175.328 0.045 0.000 1.064 58 H CA 1.108 57.163 56.048 0.011 0.000 1.138 58 H CB 0.436 30.189 29.762 -0.015 0.000 1.515 58 H HN 1.088 nan 8.280 nan 0.000 0.547 59 G N -0.943 107.929 108.800 0.119 0.000 2.541 59 G HA2 -0.310 3.650 3.960 0.001 0.000 0.201 59 G HA3 -0.310 3.650 3.960 0.001 0.000 0.201 59 G C 1.453 176.437 174.900 0.140 0.000 1.026 59 G CA 0.335 45.500 45.100 0.109 0.000 0.687 59 G HN 0.365 nan 8.290 nan 0.000 0.492 60 T N 1.967 116.645 114.554 0.207 0.000 2.978 60 T HA 0.080 4.430 4.350 0.001 0.000 0.262 60 T C 2.017 176.854 174.700 0.228 0.000 1.063 60 T CA 1.961 64.204 62.100 0.239 0.000 1.140 60 T CB -0.253 68.796 68.868 0.301 0.000 0.886 60 T HN 0.665 nan 8.240 nan 0.000 0.470 61 D N 2.075 122.556 120.400 0.135 0.000 2.103 61 D HA -0.101 4.540 4.640 0.001 0.000 0.199 61 D C 1.949 178.177 176.300 -0.120 0.000 0.978 61 D CA 0.953 54.819 54.000 -0.225 0.000 0.829 61 D CB -0.585 39.917 40.800 -0.497 0.000 0.981 61 D HN 0.352 nan 8.370 nan 0.000 0.464 62 K N 1.163 121.543 120.400 -0.033 0.000 2.074 62 K HA -0.184 4.136 4.320 0.001 0.000 0.209 62 K C 2.116 178.736 176.600 0.033 0.000 1.048 62 K CA 1.759 58.043 56.287 -0.006 0.000 0.926 62 K CB -0.325 32.179 32.500 0.005 0.000 0.713 62 K HN 0.131 nan 8.250 nan 0.000 0.444 63 A N 1.250 124.116 122.820 0.076 0.000 1.873 63 A HA -0.071 4.249 4.320 0.001 0.000 0.215 63 A C 2.153 179.810 177.584 0.123 0.000 1.186 63 A CA 1.444 53.537 52.037 0.093 0.000 0.616 63 A CB -0.482 18.585 19.000 0.112 0.000 0.823 63 A HN 0.376 nan 8.150 nan 0.000 0.442 64 I N -0.399 120.290 120.570 0.199 0.000 2.202 64 I HA -0.238 3.933 4.170 0.001 0.000 0.242 64 I C 2.399 178.659 176.117 0.238 0.000 1.091 64 I CA 1.031 62.503 61.300 0.286 0.000 1.368 64 I CB -0.339 37.934 38.000 0.456 0.000 1.058 64 I HN 0.288 nan 8.210 nan 0.000 0.410 65 L N 0.402 121.725 121.223 0.167 0.000 2.017 65 L HA -0.236 4.104 4.340 0.001 0.000 0.208 65 L C 2.154 179.039 176.870 0.024 0.000 1.073 65 L CA 1.872 56.743 54.840 0.051 0.000 0.745 65 L CB -0.826 41.185 42.059 -0.080 0.000 0.894 65 L HN 0.272 nan 8.230 nan 0.000 0.432 66 N N -0.073 118.640 118.700 0.023 0.000 2.149 66 N HA -0.156 4.584 4.740 0.001 0.000 0.188 66 N C 1.829 177.356 175.510 0.028 0.000 1.019 66 N CA 1.359 54.419 53.050 0.015 0.000 0.857 66 N CB -0.364 38.129 38.487 0.011 0.000 0.997 66 N HN 0.356 nan 8.380 nan 0.000 0.426 67 G N 0.133 108.962 108.800 0.049 0.000 2.422 67 G HA2 -0.161 3.799 3.960 0.001 0.000 0.218 67 G HA3 -0.161 3.799 3.960 0.001 0.000 0.218 67 G C 1.221 176.146 174.900 0.042 0.000 1.140 67 G CA 0.298 45.420 45.100 0.037 0.000 0.775 67 G HN 0.125 nan 8.290 nan 0.000 0.545 68 L N 0.481 121.755 121.223 0.085 0.000 2.465 68 L HA 0.166 4.507 4.340 0.001 0.000 0.224 68 L C 2.226 179.147 176.870 0.085 0.000 1.145 68 L CA 0.979 55.889 54.840 0.117 0.000 0.834 68 L CB -0.218 41.945 42.059 0.174 0.000 0.944 68 L HN 0.310 nan 8.230 nan 0.000 0.451 69 E N -1.205 119.024 120.200 0.048 0.000 2.474 69 E HA 0.008 4.358 4.350 0.001 0.000 0.195 69 E C 0.212 176.823 176.600 0.020 0.000 1.039 69 E CA -0.091 56.330 56.400 0.034 0.000 0.881 69 E CB 0.226 29.934 29.700 0.013 0.000 0.970 69 E HN 0.311 nan 8.360 nan 0.000 0.486 70 N N 1.040 119.748 118.700 0.012 0.000 3.003 70 N HA -0.116 4.625 4.740 0.001 0.000 0.237 70 N C -0.771 174.733 175.510 -0.011 0.000 0.969 70 N CA 0.628 53.673 53.050 -0.009 0.000 0.941 70 N CB -0.548 37.925 38.487 -0.024 0.000 1.098 70 N HN 0.066 nan 8.380 nan 0.000 0.563 71 K N 0.874 121.273 120.400 -0.002 0.000 2.355 71 K HA 0.577 4.897 4.320 0.001 0.000 0.270 71 K C 0.244 176.842 176.600 -0.003 0.000 1.003 71 K CA 0.420 56.705 56.287 -0.003 0.000 0.957 71 K CB 1.038 33.539 32.500 0.002 0.000 0.939 71 K HN 0.318 nan 8.250 nan 0.000 0.482 72 A N 3.142 125.959 122.820 -0.004 0.000 2.555 72 A HA 0.429 4.749 4.320 0.001 0.000 0.297 72 A C -2.554 175.030 177.584 -0.001 0.000 1.060 72 A CA -0.972 51.062 52.037 -0.005 0.000 0.710 72 A CB 1.715 20.707 19.000 -0.013 0.000 1.282 72 A HN 0.354 nan 8.150 nan 0.000 0.399 73 P HA 0.132 nan 4.420 nan 0.000 0.245 73 P C 0.898 178.204 177.300 0.010 0.000 1.203 73 P CA 0.708 63.815 63.100 0.011 0.000 0.792 73 P CB 0.766 32.475 31.700 0.016 0.000 0.997 74 E N -0.959 119.245 120.200 0.007 0.000 2.079 74 E HA -0.036 4.314 4.350 0.001 0.000 0.191 74 E C 1.896 178.497 176.600 0.002 0.000 0.961 74 E CA 1.142 57.546 56.400 0.006 0.000 0.823 74 E CB -1.029 28.674 29.700 0.005 0.000 0.789 74 E HN -0.164 nan 8.360 nan 0.000 0.459 75 T N 0.337 114.891 114.554 -0.001 0.000 2.624 75 T HA -0.192 4.159 4.350 0.001 0.000 0.266 75 T C 0.899 175.598 174.700 -0.003 0.000 1.050 75 T CA 1.377 63.474 62.100 -0.004 0.000 1.163 75 T CB -0.382 68.482 68.868 -0.007 0.000 0.861 75 T HN 0.082 nan 8.240 nan 0.000 0.443 76 V N 1.533 121.446 119.914 -0.001 0.000 3.003 76 V HA 0.276 4.397 4.120 0.001 0.000 0.305 76 V C -0.201 175.892 176.094 -0.002 0.000 1.078 76 V CA -0.793 61.506 62.300 -0.002 0.000 1.083 76 V CB 1.420 33.244 31.823 0.001 0.000 1.039 76 V HN 0.370 nan 8.190 nan 0.000 0.481 77 D N 5.643 126.040 120.400 -0.005 0.000 2.317 77 D HA 0.443 5.083 4.640 0.001 0.000 0.234 77 D C -1.466 174.829 176.300 -0.009 0.000 1.112 77 D CA -2.076 51.921 54.000 -0.006 0.000 0.840 77 D CB 1.861 42.656 40.800 -0.009 0.000 1.078 77 D HN 0.371 nan 8.370 nan 0.000 0.486 78 P HA -0.042 nan 4.420 nan 0.000 0.218 78 P C 1.088 178.376 177.300 -0.019 0.000 1.152 78 P CA 0.602 63.697 63.100 -0.009 0.000 0.826 78 P CB 0.110 31.808 31.700 -0.004 0.000 0.790 79 A N 0.590 123.398 122.820 -0.021 0.000 2.076 79 A HA -0.079 4.242 4.320 0.001 0.000 0.220 79 A C 1.666 179.225 177.584 -0.040 0.000 1.160 79 A CA 1.386 53.405 52.037 -0.031 0.000 0.653 79 A CB -1.250 17.734 19.000 -0.026 0.000 0.801 79 A HN 0.473 nan 8.150 nan 0.000 0.455 83 P HA -0.110 nan 4.420 nan 0.000 0.215 83 P C 0.992 178.256 177.300 -0.061 0.000 1.157 83 P CA 1.509 64.507 63.100 -0.170 0.000 0.868 83 P CB 0.077 31.719 31.700 -0.097 0.000 0.788 87 E N 1.685 121.959 120.200 0.124 0.000 2.118 87 E HA -0.117 4.234 4.350 0.001 0.000 0.195 87 E C 1.737 178.361 176.600 0.040 0.000 0.992 87 E CA 1.557 57.993 56.400 0.061 0.000 0.804 87 E CB 0.256 29.979 29.700 0.037 0.000 0.741 87 E HN 0.408 nan 8.360 nan 0.000 0.458 88 I N 0.491 121.078 120.570 0.029 0.000 2.163 88 I HA -0.261 3.909 4.170 0.001 0.000 0.240 88 I C 2.125 178.283 176.117 0.069 0.000 1.081 88 I CA 0.631 61.934 61.300 0.006 0.000 1.353 88 I CB -0.147 37.802 38.000 -0.086 0.000 1.054 88 I HN 0.108 nan 8.210 nan 0.000 0.407 89 L N 0.542 121.818 121.223 0.088 0.000 2.012 89 L HA -0.284 4.056 4.340 0.001 0.000 0.210 89 L C 2.211 179.097 176.870 0.028 0.000 1.073 89 L CA 1.918 56.815 54.840 0.096 0.000 0.748 89 L CB -1.275 40.808 42.059 0.041 0.000 0.891 89 L HN 0.286 nan 8.230 nan 0.000 0.431 90 D N -0.792 119.615 120.400 0.012 0.000 2.092 90 D HA -0.177 4.463 4.640 0.001 0.000 0.193 90 D C 2.256 178.558 176.300 0.003 0.000 0.994 90 D CA 1.678 55.679 54.000 0.001 0.000 0.828 90 D CB 0.072 40.878 40.800 0.010 0.000 0.963 90 D HN 0.369 nan 8.370 nan 0.000 0.450 91 S N -0.989 114.718 115.700 0.012 0.000 2.527 91 S HA -0.064 4.406 4.470 0.001 0.000 0.222 91 S C 0.701 175.298 174.600 -0.006 0.000 0.985 91 S CA 0.613 58.819 58.200 0.010 0.000 0.921 91 S CB -0.548 62.663 63.200 0.019 0.000 0.772 91 S HN 0.359 nan 8.310 nan 0.000 0.529 92 N N 0.533 119.219 118.700 -0.024 0.000 2.696 92 N HA -0.133 4.608 4.740 0.001 0.000 0.249 92 N C -1.307 174.203 175.510 0.000 0.000 1.090 92 N CA 0.965 53.956 53.050 -0.098 0.000 0.716 92 N CB -1.560 36.702 38.487 -0.375 0.000 1.020 92 N HN 0.552 nan 8.380 nan 0.000 0.548 93 L N 0.101 121.357 121.223 0.054 0.000 2.356 93 L HA 0.588 4.928 4.340 0.001 0.000 0.277 93 L C -0.529 176.369 176.870 0.046 0.000 0.996 93 L CA -0.924 53.956 54.840 0.067 0.000 0.822 93 L CB 1.576 43.662 42.059 0.044 0.000 1.256 93 L HN 0.013 nan 8.230 nan 0.000 0.413 94 L N 3.578 124.833 121.223 0.054 0.000 2.307 94 L HA 0.375 4.716 4.340 0.001 0.000 0.284 94 L C 0.183 177.071 176.870 0.031 0.000 1.023 94 L CA 0.119 54.943 54.840 -0.026 0.000 0.810 94 L CB 1.465 43.461 42.059 -0.104 0.000 1.231 94 L HN 0.567 nan 8.230 nan 0.000 0.423 95 N N 5.617 124.331 118.700 0.024 0.000 3.245 95 N HA 0.133 4.874 4.740 0.001 0.000 0.296 95 N C -0.406 175.163 175.510 0.099 0.000 1.254 95 N CA -0.417 52.669 53.050 0.059 0.000 1.190 95 N CB 0.128 38.640 38.487 0.041 0.000 1.460 95 N HN 0.651 nan 8.380 nan 0.000 0.538 96 L N 2.226 123.533 121.223 0.141 0.000 2.737 96 L HA -0.217 4.124 4.340 0.001 0.000 0.279 96 L C 1.246 178.288 176.870 0.287 0.000 1.200 96 L CA 0.569 55.547 54.840 0.230 0.000 0.952 96 L CB -0.099 42.115 42.059 0.260 0.000 1.240 96 L HN 0.656 nan 8.230 nan 0.000 0.486 97 A N 3.189 126.114 122.820 0.175 0.000 2.829 97 A HA -0.243 4.077 4.320 0.001 0.000 0.267 97 A C 1.522 179.107 177.584 0.001 0.000 1.370 97 A CA 1.486 53.549 52.037 0.043 0.000 0.900 97 A CB -2.049 16.893 19.000 -0.096 0.000 1.044 97 A HN 1.914 nan 8.150 nan 0.000 0.691 98 G N -1.947 106.884 108.800 0.052 0.000 2.212 98 G HA2 -0.400 3.560 3.960 0.001 0.000 0.266 98 G HA3 -0.400 3.560 3.960 0.001 0.000 0.266 98 G C 0.771 175.699 174.900 0.048 0.000 0.978 98 G CA 1.502 46.622 45.100 0.033 0.000 0.632 98 G HN 1.111 nan 8.290 nan 0.000 0.537 99 K N -0.380 120.072 120.400 0.087 0.000 2.242 99 K HA 0.230 4.551 4.320 0.001 0.000 0.200 99 K C 1.000 177.713 176.600 0.189 0.000 1.050 99 K CA 0.815 57.172 56.287 0.117 0.000 0.981 99 K CB 0.502 33.042 32.500 0.068 0.000 0.795 99 K HN 0.266 nan 8.250 nan 0.000 0.477 100 K N 1.637 122.185 120.400 0.247 0.000 2.535 100 K HA 0.178 4.499 4.320 0.001 0.000 0.250 100 K C -1.665 175.002 176.600 0.112 0.000 0.948 100 K CA -0.323 56.069 56.287 0.175 0.000 0.796 100 K CB 2.059 34.659 32.500 0.167 0.000 1.216 100 K HN -0.125 nan 8.250 nan 0.000 0.432 101 E N 4.453 124.699 120.200 0.075 0.000 2.194 101 E HA 0.262 4.612 4.350 0.001 0.000 0.284 101 E C -0.495 176.141 176.600 0.059 0.000 1.035 101 E CA -0.449 55.989 56.400 0.064 0.000 0.836 101 E CB 0.709 30.440 29.700 0.053 0.000 1.070 101 E HN 0.476 nan 8.360 nan 0.000 0.401 102 I N 0.868 121.483 120.570 0.075 0.000 2.689 102 I HA 0.617 4.788 4.170 0.001 0.000 0.299 102 I C -2.638 173.562 176.117 0.137 0.000 1.059 102 I CA -3.236 58.118 61.300 0.090 0.000 1.055 102 I CB 2.072 40.124 38.000 0.087 0.000 1.243 102 I HN 0.247 nan 8.210 nan 0.000 0.425 103 P HA 0.085 nan 4.420 nan 0.000 0.264 103 P C -1.360 176.107 177.300 0.279 0.000 1.183 103 P CA 0.597 63.812 63.100 0.192 0.000 0.763 103 P CB 0.069 31.896 31.700 0.212 0.000 0.807 104 F N 3.633 123.575 119.950 -0.012 0.000 2.573 104 F HA 0.418 4.945 4.527 0.001 0.000 0.316 104 F C -1.000 174.667 175.800 -0.221 0.000 1.148 104 F CA -0.516 57.482 58.000 -0.003 0.000 0.940 104 F CB 1.348 40.354 39.000 0.009 0.000 1.214 104 F HN 0.336 nan 8.300 nan 0.000 0.448 105 H N 4.349 122.985 119.070 -0.723 0.000 2.924 105 H HA 0.231 4.788 4.556 0.001 0.000 0.333 105 H C 0.622 175.559 175.328 -0.651 0.000 0.979 105 H CA -0.537 55.218 56.048 -0.488 0.000 1.326 105 H CB 1.937 31.558 29.762 -0.235 0.000 1.600 105 H HN 0.751 nan 8.280 nan 0.000 0.520 106 E N 3.099 123.069 120.200 -0.384 0.000 2.072 106 E HA -0.170 4.181 4.350 0.001 0.000 0.191 106 E C 1.932 178.505 176.600 -0.045 0.000 0.985 106 E CA 1.074 57.361 56.400 -0.189 0.000 0.801 106 E CB 0.116 29.838 29.700 0.037 0.000 0.750 106 E HN 0.779 nan 8.360 nan 0.000 0.452 107 A N 0.019 122.822 122.820 -0.029 0.000 2.009 107 A HA -0.226 4.094 4.320 0.001 0.000 0.222 107 A C 2.249 179.815 177.584 -0.029 0.000 1.175 107 A CA 2.368 54.400 52.037 -0.009 0.000 0.651 107 A CB -0.591 18.401 19.000 -0.015 0.000 0.815 107 A HN 0.344 nan 8.150 nan 0.000 0.459 108 T N -2.559 111.951 114.554 -0.074 0.000 2.964 108 T HA 0.092 4.443 4.350 0.001 0.000 0.249 108 T C 0.647 175.284 174.700 -0.105 0.000 1.000 108 T CA 0.698 62.739 62.100 -0.098 0.000 0.992 108 T CB 0.039 68.833 68.868 -0.124 0.000 1.087 108 T HN 0.434 nan 8.240 nan 0.000 0.489 109 D N -0.395 119.917 120.400 -0.146 0.000 2.474 109 D HA 0.269 4.909 4.640 0.001 0.000 0.213 109 D C -0.663 175.674 176.300 0.062 0.000 1.120 109 D CA -0.008 53.940 54.000 -0.088 0.000 0.836 109 D CB 0.667 41.329 40.800 -0.231 0.000 1.019 109 D HN 0.255 nan 8.370 nan 0.000 0.507 110 F N 1.763 121.687 119.950 -0.044 0.000 2.771 110 F HA 0.374 4.901 4.527 0.000 0.000 0.365 110 F C -1.192 174.568 175.800 -0.067 0.000 1.169 110 F CA -0.691 57.301 58.000 -0.013 0.000 1.093 110 F CB 0.776 39.868 39.000 0.154 0.000 1.363 110 F HN -0.334 nan 8.300 nan 0.000 0.496 111 L N 4.880 125.998 121.223 -0.174 0.000 2.317 111 L HA 0.480 4.820 4.340 0.001 0.000 0.281 111 L C -1.009 175.685 176.870 -0.293 0.000 1.024 111 L CA -0.814 53.968 54.840 -0.097 0.000 0.810 111 L CB 1.707 43.675 42.059 -0.152 0.000 1.240 111 L HN 0.370 nan 8.230 nan 0.000 0.427 112 F N 3.743 123.666 119.950 -0.046 0.000 2.308 112 F HA 0.356 4.883 4.527 0.000 0.000 0.370 112 F C 0.177 175.894 175.800 -0.140 0.000 1.100 112 F CA -0.421 57.534 58.000 -0.075 0.000 1.108 112 F CB 0.844 39.847 39.000 0.005 0.000 1.293 112 F HN 0.235 nan 8.300 nan 0.000 0.478 113 L N 5.318 126.445 121.223 -0.160 0.000 2.512 113 L HA 0.198 4.539 4.340 0.001 0.000 0.247 113 L C 1.273 178.100 176.870 -0.072 0.000 1.204 113 L CA -0.180 54.554 54.840 -0.177 0.000 1.153 113 L CB 0.199 42.000 42.059 -0.429 0.000 1.415 113 L HN 0.685 nan 8.230 nan 0.000 0.406 114 Q N 0.497 120.306 119.800 0.015 0.000 2.226 114 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 114 Q C 1.119 177.138 176.000 0.033 0.000 0.975 114 Q CA 1.239 57.064 55.803 0.037 0.000 0.866 114 Q CB -0.194 28.566 28.738 0.037 0.000 0.915 114 Q HN 0.557 nan 8.270 nan 0.000 0.440 115 K N 0.589 121.003 120.400 0.024 0.000 2.487 115 K HA 0.080 4.400 4.320 0.001 0.000 0.192 115 K C 0.138 176.770 176.600 0.054 0.000 1.027 115 K CA 0.287 56.592 56.287 0.030 0.000 1.054 115 K CB 0.337 32.849 32.500 0.020 0.000 0.824 115 K HN 0.272 nan 8.250 nan 0.000 0.510 116 E N 0.523 120.775 120.200 0.087 0.000 2.263 116 E HA 0.406 4.757 4.350 0.001 0.000 0.264 116 E C -1.439 175.313 176.600 0.254 0.000 0.923 116 E CA -0.988 55.514 56.400 0.170 0.000 0.802 116 E CB 1.830 31.678 29.700 0.247 0.000 1.228 116 E HN -0.191 nan 8.360 nan 0.000 0.417 117 L N 2.378 123.704 121.223 0.172 0.000 2.439 117 L HA 0.361 4.702 4.340 0.001 0.000 0.270 117 L C -1.189 175.630 176.870 -0.086 0.000 0.972 117 L CA -0.346 54.541 54.840 0.078 0.000 0.836 117 L CB 1.565 43.644 42.059 0.034 0.000 1.255 117 L HN 0.502 nan 8.230 nan 0.000 0.404 118 L N 6.288 127.374 121.223 -0.228 0.000 2.439 118 L HA 0.291 4.631 4.340 0.001 0.000 0.269 118 L C -1.039 175.801 176.870 -0.049 0.000 1.179 118 L CA -1.130 53.559 54.840 -0.251 0.000 0.828 118 L CB 0.499 42.345 42.059 -0.355 0.000 1.106 118 L HN 0.520 nan 8.230 nan 0.000 0.467 119 P HA -0.058 nan 4.420 nan 0.000 0.224 119 P C 0.832 178.019 177.300 -0.188 0.000 1.157 119 P CA 0.841 63.882 63.100 -0.098 0.000 0.799 119 P CB 0.269 31.914 31.700 -0.092 0.000 0.809 120 K N -0.832 119.346 120.400 -0.370 0.000 2.097 120 K HA -0.043 4.277 4.320 0.001 0.000 0.205 120 K C 0.943 177.137 176.600 -0.677 0.000 1.050 120 K CA 1.166 56.927 56.287 -0.876 0.000 0.938 120 K CB -0.447 30.806 32.500 -2.079 0.000 0.718 120 K HN 0.393 nan 8.250 nan 0.000 0.442 121 H N -2.457 116.265 119.070 -0.580 0.000 2.967 121 H HA 0.114 4.670 4.556 0.001 0.000 0.318 121 H C 0.463 175.847 175.328 0.092 0.000 1.375 121 H CA 0.102 56.032 56.048 -0.196 0.000 1.132 121 H CB 1.167 30.823 29.762 -0.176 0.000 1.848 121 H HN -0.158 nan 8.280 nan 0.000 0.524 122 S N 0.717 115.988 115.700 -0.715 0.000 2.395 122 S HA 0.010 4.481 4.470 0.001 0.000 0.225 122 S C 0.030 174.651 174.600 0.034 0.000 1.027 122 S CA 0.824 58.860 58.200 -0.274 0.000 0.965 122 S CB -0.432 62.570 63.200 -0.331 0.000 0.812 122 S HN 0.636 nan 8.310 nan 0.000 0.482 123 N N 1.801 120.632 118.700 0.219 0.000 3.050 123 N HA 0.343 5.084 4.740 0.001 0.000 0.289 123 N C -0.020 175.678 175.510 0.314 0.000 1.209 123 N CA -0.331 52.906 53.050 0.312 0.000 1.154 123 N CB 0.685 39.364 38.487 0.320 0.000 1.444 123 N HN 0.392 nan 8.380 nan 0.000 0.529 127 F N 1.883 121.590 119.950 -0.405 0.000 2.421 127 F HA 0.533 5.061 4.527 0.000 0.000 0.337 127 F C 0.198 175.614 175.800 -0.640 0.000 1.105 127 F CA -0.216 57.319 58.000 -0.776 0.000 1.049 127 F CB 2.408 40.388 39.000 -1.700 0.000 1.139 127 F HN 0.288 nan 8.300 nan 0.000 0.479 128 S N 1.688 117.275 115.700 -0.187 0.000 2.536 128 S HA 0.861 5.332 4.470 0.001 0.000 0.287 128 S C -0.902 173.794 174.600 0.159 0.000 1.101 128 S CA -0.844 57.347 58.200 -0.015 0.000 0.950 128 S CB 1.875 65.004 63.200 -0.117 0.000 1.056 128 S HN 0.741 nan 8.310 nan 0.000 0.481 129 A N 2.098 124.965 122.820 0.078 0.000 2.350 129 A HA 0.914 5.234 4.320 0.001 0.000 0.324 129 A C -1.388 176.025 177.584 -0.285 0.000 1.118 129 A CA -0.553 51.529 52.037 0.074 0.000 0.783 129 A CB 0.555 19.637 19.000 0.136 0.000 1.236 129 A HN 0.628 nan 8.150 nan 0.000 0.457 130 F N 0.861 120.869 119.950 0.097 0.000 2.551 130 F HA 0.425 4.953 4.527 0.001 0.000 0.316 130 F C 0.281 176.098 175.800 0.029 0.000 1.089 130 F CA -0.588 57.446 58.000 0.056 0.000 0.915 130 F CB 2.113 41.142 39.000 0.050 0.000 1.186 130 F HN 0.768 nan 8.300 nan 0.000 0.456 131 D N 0.418 120.936 120.400 0.196 0.000 2.433 131 D HA 0.271 4.912 4.640 0.001 0.000 0.255 131 D C 1.330 177.691 176.300 0.102 0.000 1.226 131 D CA -0.466 53.598 54.000 0.106 0.000 1.015 131 D CB 0.563 41.401 40.800 0.063 0.000 1.091 131 D HN 0.607 nan 8.370 nan 0.000 0.527 132 G N -0.854 107.980 108.800 0.056 0.000 2.559 132 G HA2 -0.193 3.767 3.960 0.001 0.000 0.216 132 G HA3 -0.193 3.767 3.960 0.001 0.000 0.216 132 G C 0.655 175.573 174.900 0.030 0.000 1.126 132 G CA 0.057 45.181 45.100 0.039 0.000 0.778 132 G HN 0.507 nan 8.290 nan 0.000 0.543 133 N N 0.459 119.183 118.700 0.039 0.000 2.276 133 N HA 0.322 5.063 4.740 0.001 0.000 0.212 133 N C 1.277 176.811 175.510 0.040 0.000 1.127 133 N CA 0.507 53.575 53.050 0.030 0.000 0.834 133 N CB 0.512 39.016 38.487 0.029 0.000 1.014 133 N HN 0.370 nan 8.380 nan 0.000 0.491 134 A N -0.339 122.513 122.820 0.054 0.000 3.021 134 A HA -0.226 4.095 4.320 0.001 0.000 0.257 134 A C -0.095 177.597 177.584 0.180 0.000 1.277 134 A CA 0.350 52.418 52.037 0.052 0.000 1.012 134 A CB -2.221 16.762 19.000 -0.028 0.000 1.147 134 A HN 0.399 nan 8.150 nan 0.000 0.861 135 N N -0.130 118.687 118.700 0.196 0.000 2.514 135 N HA 0.421 5.162 4.740 0.001 0.000 0.277 135 N C -0.155 175.521 175.510 0.277 0.000 1.126 135 N CA -0.289 52.882 53.050 0.201 0.000 0.978 135 N CB 1.152 39.700 38.487 0.102 0.000 1.106 135 N HN 0.566 nan 8.380 nan 0.000 0.461 136 L N 2.813 124.154 121.223 0.197 0.000 2.462 136 L HA 0.080 4.421 4.340 0.001 0.000 0.272 136 L C 0.817 177.610 176.870 -0.129 0.000 1.166 136 L CA 0.423 55.163 54.840 -0.167 0.000 0.880 136 L CB 0.184 42.152 42.059 -0.153 0.000 1.142 136 L HN 0.556 nan 8.230 nan 0.000 0.473 137 L N 5.783 126.897 121.223 -0.182 0.000 2.221 137 L HA 0.322 4.662 4.340 0.001 0.000 0.202 137 L C 0.669 177.495 176.870 -0.073 0.000 1.074 137 L CA 0.461 55.250 54.840 -0.084 0.000 0.795 137 L CB 0.072 42.097 42.059 -0.057 0.000 0.960 137 L HN 0.629 nan 8.230 nan 0.000 0.458 138 I N -1.436 119.083 120.570 -0.084 0.000 2.947 138 I HA 0.257 4.428 4.170 0.001 0.000 0.301 138 I C -1.776 174.367 176.117 0.042 0.000 1.453 138 I CA -0.515 60.783 61.300 -0.004 0.000 0.984 138 I CB 2.803 40.821 38.000 0.030 0.000 1.333 138 I HN -0.105 nan 8.210 nan 0.000 0.475 139 E N 3.733 123.973 120.200 0.068 0.000 2.292 139 E HA 0.492 4.842 4.350 0.001 0.000 0.272 139 E C -1.802 174.843 176.600 0.076 0.000 0.881 139 E CA -0.581 55.845 56.400 0.043 0.000 0.754 139 E CB 2.096 31.780 29.700 -0.026 0.000 1.201 139 E HN 0.417 nan 8.360 nan 0.000 0.425 140 Q N 2.567 122.396 119.800 0.048 0.000 2.271 140 Q HA 0.374 4.715 4.340 0.001 0.000 0.268 140 Q C -2.077 173.807 176.000 -0.193 0.000 1.021 140 Q CA -0.592 55.179 55.803 -0.053 0.000 0.802 140 Q CB 2.091 30.896 28.738 0.112 0.000 1.282 140 Q HN 0.324 nan 8.270 nan 0.000 0.431 141 V N 5.123 124.859 119.914 -0.297 0.000 2.481 141 V HA 0.549 4.670 4.120 0.001 0.000 0.286 141 V C -0.900 174.910 176.094 -0.472 0.000 1.042 141 V CA -0.319 61.793 62.300 -0.314 0.000 0.928 141 V CB 0.818 32.465 31.823 -0.294 0.000 0.986 141 V HN 0.743 nan 8.190 nan 0.000 0.462 142 Y N 3.227 123.442 120.300 -0.143 0.000 2.536 142 Y HA 0.682 5.233 4.550 0.001 0.000 0.347 142 Y C -0.652 175.095 175.900 -0.254 0.000 1.000 142 Y CA -0.889 57.175 58.100 -0.059 0.000 1.051 142 Y CB 1.971 40.470 38.460 0.066 0.000 1.259 142 Y HN 0.512 nan 8.280 nan 0.000 0.468 143 Y N -0.013 120.419 120.300 0.221 0.000 2.446 143 Y HA 0.532 5.083 4.550 0.001 0.000 0.345 143 Y C -0.302 175.589 175.900 -0.015 0.000 0.984 143 Y CA -1.181 56.995 58.100 0.127 0.000 1.058 143 Y CB 2.266 40.826 38.460 0.166 0.000 1.220 143 Y HN 0.487 nan 8.280 nan 0.000 0.455 144 S N 4.624 120.373 115.700 0.082 0.000 2.433 144 S HA 0.848 5.319 4.470 0.001 0.000 0.310 144 S C -0.787 173.689 174.600 -0.207 0.000 1.097 144 S CA -0.575 57.542 58.200 -0.137 0.000 1.103 144 S CB 0.515 63.659 63.200 -0.093 0.000 0.992 144 S HN 0.564 nan 8.310 nan 0.000 0.469 145 I N -0.834 119.474 120.570 -0.437 0.000 3.174 145 I HA 0.923 5.093 4.170 0.001 0.000 0.313 145 I C 0.740 176.794 176.117 -0.105 0.000 1.155 145 I CA -0.444 60.667 61.300 -0.316 0.000 0.977 145 I CB 0.649 38.419 38.000 -0.382 0.000 1.248 145 I HN 1.036 nan 8.210 nan 0.000 0.453 146 G N 1.869 110.694 108.800 0.042 0.000 2.575 146 G HA2 -0.219 3.741 3.960 0.001 0.000 0.267 146 G HA3 -0.219 3.741 3.960 0.001 0.000 0.267 146 G C 0.770 175.725 174.900 0.092 0.000 1.264 146 G CA 0.676 45.853 45.100 0.128 0.000 0.935 146 G HN 1.621 nan 8.290 nan 0.000 0.568 147 G N -0.504 108.360 108.800 0.108 0.000 2.532 147 G HA2 0.358 4.319 3.960 0.001 0.000 0.222 147 G HA3 0.358 4.319 3.960 0.001 0.000 0.222 147 G C 1.677 176.618 174.900 0.069 0.000 1.102 147 G CA 2.074 47.223 45.100 0.083 0.000 0.742 147 G HN 2.650 nan 8.290 nan 0.000 0.577 148 G N -1.385 107.458 108.800 0.071 0.000 2.263 148 G HA2 0.093 4.054 3.960 0.001 0.000 0.207 148 G HA3 0.093 4.054 3.960 0.001 0.000 0.207 148 G C 0.105 175.029 174.900 0.041 0.000 1.072 148 G CA -0.198 44.911 45.100 0.015 0.000 0.800 148 G HN 0.881 nan 8.290 nan 0.000 0.491 149 F N 0.198 120.149 119.950 0.001 0.000 2.399 149 F HA 0.871 5.398 4.527 0.001 0.000 0.313 149 F C 0.027 175.842 175.800 0.025 0.000 1.202 149 F CA -1.482 56.520 58.000 0.004 0.000 1.192 149 F CB 0.695 39.689 39.000 -0.009 0.000 1.256 149 F HN -0.008 nan 8.300 nan 0.000 0.558 150 I N 0.811 121.298 120.570 -0.139 0.000 2.646 150 I HA 0.548 4.719 4.170 0.001 0.000 0.299 150 I C -0.336 175.802 176.117 0.035 0.000 1.036 150 I CA -0.147 61.048 61.300 -0.176 0.000 1.074 150 I CB 2.235 40.227 38.000 -0.012 0.000 1.258 150 I HN 0.878 nan 8.210 nan 0.000 0.430 151 T N 2.957 117.581 114.554 0.117 0.000 2.923 151 T HA 0.561 4.911 4.350 0.001 0.000 0.311 151 T C -0.694 174.234 174.700 0.381 0.000 1.183 151 T CA -0.459 61.819 62.100 0.298 0.000 1.020 151 T CB 0.875 69.920 68.868 0.295 0.000 1.165 151 T HN 0.747 nan 8.240 nan 0.000 0.482 152 T N 1.178 115.902 114.554 0.285 0.000 2.882 152 T HA 0.345 4.696 4.350 0.001 0.000 0.287 152 T C 1.307 176.145 174.700 0.231 0.000 1.014 152 T CA -0.281 61.886 62.100 0.111 0.000 1.049 152 T CB 1.202 70.063 68.868 -0.011 0.000 1.001 152 T HN 0.739 nan 8.240 nan 0.000 0.525 153 E N 1.176 121.465 120.200 0.149 0.000 2.086 153 E HA -0.275 4.075 4.350 0.001 0.000 0.205 153 E C 1.965 178.666 176.600 0.168 0.000 1.027 153 E CA 2.248 58.775 56.400 0.212 0.000 0.830 153 E CB -0.159 29.578 29.700 0.061 0.000 0.751 153 E HN 0.816 nan 8.360 nan 0.000 0.456 154 E N -0.206 120.053 120.200 0.098 0.000 2.371 154 E HA -0.113 4.237 4.350 0.001 0.000 0.194 154 E C 0.888 177.553 176.600 0.108 0.000 1.012 154 E CA 0.801 57.251 56.400 0.083 0.000 0.860 154 E CB -0.017 29.708 29.700 0.041 0.000 0.811 154 E HN 0.393 nan 8.360 nan 0.000 0.502 155 D N 0.069 120.552 120.400 0.139 0.000 2.350 155 D HA 0.036 4.676 4.640 0.001 0.000 0.213 155 D C 1.311 177.705 176.300 0.157 0.000 1.031 155 D CA -0.110 53.968 54.000 0.130 0.000 0.861 155 D CB -0.256 40.617 40.800 0.122 0.000 0.926 155 D HN 0.079 nan 8.370 nan 0.000 0.520 156 F N 2.128 122.113 119.950 0.058 0.000 2.091 156 F HA -0.237 4.291 4.527 0.001 0.000 0.299 156 F C 1.757 177.564 175.800 0.011 0.000 1.103 156 F CA 1.628 59.645 58.000 0.029 0.000 1.228 156 F CB 0.328 39.299 39.000 -0.049 0.000 0.984 156 F HN -0.143 nan 8.300 nan 0.000 0.477 157 D N -0.296 120.223 120.400 0.199 0.000 2.216 157 D HA -0.022 4.618 4.640 0.001 0.000 0.208 157 D C 1.016 177.332 176.300 0.027 0.000 0.960 157 D CA 0.375 54.439 54.000 0.107 0.000 0.861 157 D CB -0.123 40.759 40.800 0.137 0.000 0.985 157 D HN 0.267 nan 8.370 nan 0.000 0.493 158 K N 0.000 120.420 120.400 0.033 0.000 2.780 158 K HA 0.000 4.321 4.320 0.001 0.000 0.191 158 K CA 0.000 56.293 56.287 0.010 0.000 0.838 158 K CB 0.000 32.511 32.500 0.019 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543