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 3mls_1_L DATA FIRST_RESID 1 DATA SEQUENCE SYDLTQPPSX VSVSPGQTAS IScSGDKLDD KYVSWYYQRP GQSPVLLMYQ DATA SEQUENCE DFKRPSGIPE RLSGSKSGKT ATLTISGTQS LDEGDYYcQA WDASGTKLTV DATA SEQUENCE LFGDGRLTVL GQPKAAPSVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADSSPVK AGVETTTPSK QSNNKYAASS YLSLTPEQWK SHKSYScQVT DATA SEQUENCE HEGSTVEKTV APT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.554 174.600 -0.077 0.000 1.055 1 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 Y N 1.259 121.557 120.300 -0.003 0.000 2.298 2 Y HA 0.779 5.329 4.550 0.000 0.000 0.329 2 Y C -0.116 175.783 175.900 -0.002 0.000 1.293 2 Y CA -0.873 57.228 58.100 0.001 0.000 1.388 2 Y CB 0.146 38.609 38.460 0.004 0.000 1.309 2 Y HN -0.145 nan 8.280 nan 0.000 0.544 3 D N 1.331 121.810 120.400 0.131 0.000 2.313 3 D HA 0.397 5.037 4.640 0.000 0.000 0.247 3 D C -0.864 175.509 176.300 0.122 0.000 1.094 3 D CA -0.165 53.871 54.000 0.061 0.000 0.925 3 D CB 1.206 42.047 40.800 0.069 0.000 1.188 3 D HN 0.559 nan 8.370 nan 0.000 0.430 4 L N 1.501 122.758 121.223 0.057 0.000 2.343 4 L HA 0.329 4.669 4.340 0.000 0.000 0.278 4 L C -0.328 176.587 176.870 0.075 0.000 0.996 4 L CA -0.498 54.388 54.840 0.077 0.000 0.831 4 L CB 1.661 43.737 42.059 0.028 0.000 1.232 4 L HN 0.200 nan 8.230 nan 0.000 0.413 5 T N 3.078 117.683 114.554 0.084 0.000 2.771 5 T HA 0.510 4.860 4.350 0.000 0.000 0.281 5 T C -0.574 174.182 174.700 0.093 0.000 0.982 5 T CA -0.609 61.539 62.100 0.080 0.000 0.978 5 T CB 1.386 70.298 68.868 0.072 0.000 0.930 5 T HN 0.598 nan 8.240 nan 0.000 0.447 6 Q N 2.206 122.063 119.800 0.094 0.000 2.345 6 Q HA 0.518 4.858 4.340 0.000 0.000 0.275 6 Q C -3.099 172.951 176.000 0.083 0.000 1.063 6 Q CA -2.574 53.298 55.803 0.115 0.000 0.819 6 Q CB 1.806 30.642 28.738 0.164 0.000 1.356 6 Q HN 0.254 nan 8.270 nan 0.000 0.418 7 P HA 0.009 nan 4.420 nan 0.000 0.262 7 P C -1.905 175.417 177.300 0.038 0.000 1.199 7 P CA -0.667 62.461 63.100 0.047 0.000 0.763 7 P CB 0.563 32.285 31.700 0.036 0.000 0.790 8 P HA -0.108 nan 4.420 nan 0.000 0.223 8 P C 0.657 177.964 177.300 0.012 0.000 1.144 8 P CA 1.137 64.247 63.100 0.017 0.000 0.783 8 P CB 0.482 32.192 31.700 0.017 0.000 0.771 12 S N 2.483 118.173 115.700 -0.018 0.000 2.536 12 S HA 0.974 5.444 4.470 0.000 0.000 0.298 12 S C -1.317 173.278 174.600 -0.008 0.000 1.083 12 S CA -0.414 57.779 58.200 -0.010 0.000 0.995 12 S CB 1.933 65.122 63.200 -0.018 0.000 1.058 12 S HN 1.096 nan 8.310 nan 0.000 0.488 13 V N 2.583 122.500 119.914 0.006 0.000 3.204 13 V HA 0.583 4.703 4.120 0.000 0.000 0.298 13 V C -0.617 175.492 176.094 0.023 0.000 1.328 13 V CA -0.520 61.783 62.300 0.004 0.000 1.035 13 V CB 2.536 34.350 31.823 -0.015 0.000 1.095 13 V HN 0.914 nan 8.190 nan 0.000 0.442 14 S N 4.073 119.785 115.700 0.020 0.000 2.616 14 S HA 0.575 5.045 4.470 0.000 0.000 0.277 14 S C -2.702 171.911 174.600 0.021 0.000 1.234 14 S CA -0.946 57.272 58.200 0.030 0.000 1.028 14 S CB 1.659 64.874 63.200 0.025 0.000 0.988 14 S HN 0.643 nan 8.310 nan 0.000 0.522 15 P HA 0.159 nan 4.420 nan 0.000 0.262 15 P C 0.898 178.203 177.300 0.007 0.000 1.182 15 P CA 1.132 64.243 63.100 0.018 0.000 0.761 15 P CB 0.233 31.946 31.700 0.021 0.000 0.795 16 G N 1.917 110.717 108.800 -0.000 0.000 2.284 16 G HA2 -0.230 3.730 3.960 0.000 0.000 0.230 16 G HA3 -0.230 3.730 3.960 0.000 0.000 0.230 16 G C 0.237 175.130 174.900 -0.012 0.000 1.021 16 G CA -0.352 44.744 45.100 -0.006 0.000 0.619 16 G HN 0.559 nan 8.290 nan 0.000 0.510 17 Q N 0.662 120.455 119.800 -0.011 0.000 2.535 17 Q HA 0.487 4.827 4.340 0.000 0.000 0.228 17 Q C -0.238 175.744 176.000 -0.030 0.000 1.062 17 Q CA 0.595 56.388 55.803 -0.017 0.000 0.967 17 Q CB 0.433 29.163 28.738 -0.013 0.000 1.273 17 Q HN 0.215 nan 8.270 nan 0.000 0.554 18 T N 0.977 115.509 114.554 -0.036 0.000 2.744 18 T HA 0.472 4.822 4.350 0.000 0.000 0.291 18 T C -0.627 174.034 174.700 -0.065 0.000 0.957 18 T CA -0.476 61.593 62.100 -0.053 0.000 1.002 18 T CB 0.845 69.682 68.868 -0.051 0.000 0.919 18 T HN 0.582 nan 8.240 nan 0.000 0.468 19 A N 2.914 125.680 122.820 -0.090 0.000 2.312 19 A HA 0.767 5.087 4.320 0.000 0.000 0.328 19 A C 0.121 177.616 177.584 -0.149 0.000 1.158 19 A CA -0.658 51.312 52.037 -0.112 0.000 0.821 19 A CB 1.121 20.042 19.000 -0.131 0.000 1.170 19 A HN 0.650 nan 8.150 nan 0.000 0.490 20 S N 1.437 117.054 115.700 -0.138 0.000 2.561 20 S HA 0.618 5.088 4.470 0.000 0.000 0.303 20 S C -0.997 173.512 174.600 -0.152 0.000 1.110 20 S CA -0.560 57.551 58.200 -0.148 0.000 1.034 20 S CB 0.267 63.413 63.200 -0.090 0.000 1.010 20 S HN 0.484 nan 8.310 nan 0.000 0.482 21 I N 4.905 125.341 120.570 -0.222 0.000 2.382 21 I HA 0.332 4.502 4.170 0.000 0.000 0.285 21 I C 0.654 176.764 176.117 -0.012 0.000 1.007 21 I CA -0.507 60.700 61.300 -0.155 0.000 1.142 21 I CB 0.933 38.756 38.000 -0.295 0.000 1.289 21 I HN 0.694 nan 8.210 nan 0.000 0.453 22 S N 5.005 120.773 115.700 0.114 0.000 2.672 22 S HA 0.685 5.155 4.470 0.000 0.000 0.276 22 S C -0.220 174.583 174.600 0.337 0.000 1.207 22 S CA -0.604 57.721 58.200 0.207 0.000 1.002 22 S CB 2.269 65.540 63.200 0.119 0.000 0.998 22 S HN 0.807 nan 8.310 nan 0.000 0.542 23 c N 2.154 120.938 118.600 0.307 0.000 2.989 23 c HA 0.740 5.310 4.570 0.000 0.000 0.397 23 c C -0.809 173.369 174.090 0.147 0.000 1.022 23 c CA 0.094 56.551 56.329 0.212 0.000 1.232 23 c CB 0.293 42.878 42.510 0.125 0.000 1.638 23 c HN 1.301 nan 8.230 nan 0.000 0.534 24 S N 4.121 119.888 115.700 0.111 0.000 2.569 24 S HA 1.004 5.474 4.470 0.000 0.000 0.280 24 S C -0.444 174.217 174.600 0.103 0.000 1.111 24 S CA 0.020 58.278 58.200 0.096 0.000 0.887 24 S CB 1.840 65.088 63.200 0.081 0.000 1.095 24 S HN 2.073 nan 8.310 nan 0.000 0.476 25 G N -0.201 108.659 108.800 0.100 0.000 2.698 25 G HA2 0.468 4.428 3.960 0.000 0.000 0.293 25 G HA3 0.468 4.428 3.960 0.000 0.000 0.293 25 G C -0.435 174.470 174.900 0.009 0.000 1.437 25 G CA -0.668 44.523 45.100 0.153 0.000 0.852 25 G HN 0.622 nan 8.290 nan 0.000 0.499 26 D N -0.457 119.915 120.400 -0.046 0.000 2.219 26 D HA -0.056 4.584 4.640 0.000 0.000 0.205 26 D C 1.576 177.683 176.300 -0.320 0.000 0.970 26 D CA 0.866 54.775 54.000 -0.152 0.000 0.851 26 D CB 0.363 41.111 40.800 -0.088 0.000 0.943 26 D HN 0.350 nan 8.370 nan 0.000 0.488 27 K N 0.265 120.237 120.400 -0.713 0.000 2.358 27 K HA 0.164 4.484 4.320 0.000 0.000 0.197 27 K C 1.856 178.252 176.600 -0.339 0.000 1.025 27 K CA -0.218 55.701 56.287 -0.614 0.000 1.104 27 K CB 0.642 32.587 32.500 -0.925 0.000 0.855 27 K HN 0.122 nan 8.250 nan 0.000 0.531 28 L N 1.610 122.704 121.223 -0.215 0.000 2.450 28 L HA -0.227 4.113 4.340 0.000 0.000 0.225 28 L C 1.396 178.252 176.870 -0.024 0.000 1.145 28 L CA 1.419 56.234 54.840 -0.041 0.000 0.801 28 L CB -0.856 41.222 42.059 0.032 0.000 0.924 28 L HN 0.327 nan 8.230 nan 0.000 0.447 29 D N -0.653 119.712 120.400 -0.059 0.000 2.264 29 D HA -0.192 4.448 4.640 0.000 0.000 0.208 29 D C 0.973 177.250 176.300 -0.039 0.000 0.966 29 D CA 1.052 55.032 54.000 -0.033 0.000 0.864 29 D CB -0.116 40.659 40.800 -0.042 0.000 0.933 29 D HN 0.456 nan 8.370 nan 0.000 0.499 30 D N -0.536 119.821 120.400 -0.072 0.000 2.819 30 D HA 0.117 4.757 4.640 0.000 0.000 0.326 30 D C -0.485 175.737 176.300 -0.131 0.000 1.408 30 D CA -0.582 53.361 54.000 -0.094 0.000 0.811 30 D CB 0.147 40.893 40.800 -0.091 0.000 1.148 30 D HN -0.120 nan 8.370 nan 0.000 0.457 31 K N 0.749 121.095 120.400 -0.090 0.000 2.501 31 K HA 0.275 4.595 4.320 0.000 0.000 0.252 31 K C -0.901 175.722 176.600 0.038 0.000 0.934 31 K CA -0.665 55.587 56.287 -0.059 0.000 0.797 31 K CB 1.603 34.147 32.500 0.073 0.000 1.270 31 K HN -0.064 nan 8.250 nan 0.000 0.431 32 Y N 0.262 120.626 120.300 0.107 0.000 2.397 32 Y HA 0.221 4.771 4.550 0.000 0.000 0.335 32 Y C 0.797 176.777 175.900 0.133 0.000 1.213 32 Y CA -0.475 57.691 58.100 0.110 0.000 1.391 32 Y CB 0.650 39.167 38.460 0.095 0.000 1.293 32 Y HN 0.100 nan 8.280 nan 0.000 0.557 33 V N 2.250 122.329 119.914 0.276 0.000 2.680 33 V HA 0.526 4.646 4.120 0.000 0.000 0.309 33 V C -0.453 175.677 176.094 0.060 0.000 1.052 33 V CA -0.769 61.595 62.300 0.107 0.000 0.908 33 V CB 2.124 33.960 31.823 0.022 0.000 1.001 33 V HN 0.812 nan 8.190 nan 0.000 0.431 34 S N 2.572 118.250 115.700 -0.037 0.000 2.566 34 S HA 0.703 5.173 4.470 0.000 0.000 0.298 34 S C -1.607 172.855 174.600 -0.229 0.000 1.083 34 S CA -0.536 57.638 58.200 -0.043 0.000 0.978 34 S CB 1.521 64.728 63.200 0.012 0.000 1.073 34 S HN 0.609 nan 8.310 nan 0.000 0.491 35 W N 1.418 122.647 121.300 -0.118 0.000 2.702 35 W HA 0.637 5.297 4.660 0.000 0.000 0.331 35 W C -1.201 175.212 176.519 -0.177 0.000 1.049 35 W CA -0.513 56.839 57.345 0.012 0.000 1.230 35 W CB 0.873 30.408 29.460 0.125 0.000 1.408 35 W HN 0.556 nan 8.180 nan 0.000 0.492 36 Y N 1.609 122.231 120.300 0.537 0.000 2.524 36 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 36 Y C -0.743 175.377 175.900 0.367 0.000 1.012 36 Y CA -1.496 56.840 58.100 0.394 0.000 1.068 36 Y CB 1.718 40.353 38.460 0.293 0.000 1.249 36 Y HN 0.355 nan 8.280 nan 0.000 0.468 37 Y N 2.025 122.463 120.300 0.230 0.000 2.429 37 Y HA 0.573 5.123 4.550 0.000 0.000 0.342 37 Y C -1.056 174.836 175.900 -0.012 0.000 1.004 37 Y CA -1.116 56.927 58.100 -0.095 0.000 1.075 37 Y CB 1.824 40.173 38.460 -0.185 0.000 1.214 37 Y HN 0.652 nan 8.280 nan 0.000 0.455 38 Q N 6.180 125.346 119.800 -1.056 0.000 2.275 38 Q HA 0.312 4.652 4.340 0.000 0.000 0.258 38 Q C -1.589 173.916 176.000 -0.824 0.000 0.960 38 Q CA -0.817 54.540 55.803 -0.743 0.000 0.801 38 Q CB 1.353 29.956 28.738 -0.225 0.000 1.302 38 Q HN 0.903 nan 8.270 nan 0.000 0.433 39 R N 4.508 124.611 120.500 -0.662 0.000 2.298 39 R HA 0.358 4.698 4.340 0.000 0.000 0.310 39 R C -2.304 173.912 176.300 -0.139 0.000 1.068 39 R CA -1.476 54.456 56.100 -0.281 0.000 0.957 39 R CB 0.616 30.883 30.300 -0.055 0.000 1.003 39 R HN 0.383 nan 8.270 nan 0.000 0.454 40 P HA -0.117 nan 4.420 nan 0.000 0.257 40 P C 0.209 177.494 177.300 -0.024 0.000 1.153 40 P CA 1.601 64.685 63.100 -0.027 0.000 0.762 40 P CB 0.432 32.143 31.700 0.019 0.000 0.743 41 G N 1.151 109.931 108.800 -0.032 0.000 2.179 41 G HA2 -0.210 3.750 3.960 0.000 0.000 0.260 41 G HA3 -0.210 3.750 3.960 0.000 0.000 0.260 41 G C 0.236 175.114 174.900 -0.037 0.000 0.977 41 G CA -0.163 44.920 45.100 -0.028 0.000 0.641 41 G HN 0.508 nan 8.290 nan 0.000 0.533 42 Q N -0.180 119.587 119.800 -0.056 0.000 2.699 42 Q HA 0.752 5.092 4.340 0.000 0.000 0.240 42 Q C 0.079 176.034 176.000 -0.075 0.000 1.033 42 Q CA -0.449 55.322 55.803 -0.054 0.000 0.938 42 Q CB 0.989 29.698 28.738 -0.049 0.000 1.312 42 Q HN 0.208 nan 8.270 nan 0.000 0.507 43 S N 1.119 116.784 115.700 -0.059 0.000 2.565 43 S HA 0.545 5.015 4.470 0.000 0.000 0.290 43 S C -2.283 172.279 174.600 -0.064 0.000 1.150 43 S CA -0.988 57.171 58.200 -0.069 0.000 1.058 43 S CB 1.010 64.186 63.200 -0.041 0.000 1.032 43 S HN 0.285 nan 8.310 nan 0.000 0.510 44 P HA 0.182 nan 4.420 nan 0.000 0.268 44 P C -1.307 176.053 177.300 0.101 0.000 1.208 44 P CA -0.205 62.876 63.100 -0.032 0.000 0.777 44 P CB 0.405 32.021 31.700 -0.141 0.000 0.875 45 V N 3.420 123.469 119.914 0.224 0.000 2.531 45 V HA 0.211 4.331 4.120 0.000 0.000 0.301 45 V C -0.160 176.154 176.094 0.367 0.000 1.034 45 V CA -0.875 61.589 62.300 0.273 0.000 0.865 45 V CB 1.765 33.754 31.823 0.276 0.000 0.995 45 V HN 0.381 nan 8.190 nan 0.000 0.424 46 L N 5.619 127.032 121.223 0.317 0.000 2.410 46 L HA 0.328 4.668 4.340 0.000 0.000 0.273 46 L C 0.443 177.391 176.870 0.129 0.000 1.144 46 L CA 0.904 55.847 54.840 0.172 0.000 0.863 46 L CB 0.364 42.517 42.059 0.157 0.000 1.140 46 L HN 0.657 nan 8.230 nan 0.000 0.463 47 L N 4.207 125.485 121.223 0.092 0.000 2.653 47 L HA 0.396 4.736 4.340 0.000 0.000 0.230 47 L C 0.111 177.057 176.870 0.127 0.000 1.055 47 L CA -0.066 54.858 54.840 0.140 0.000 0.880 47 L CB 0.167 42.350 42.059 0.206 0.000 1.195 47 L HN 0.607 nan 8.230 nan 0.000 0.492 48 M N 0.001 119.683 119.600 0.137 0.000 2.465 48 M HA 0.452 4.932 4.480 0.000 0.000 0.284 48 M C -1.924 174.460 176.300 0.140 0.000 1.212 48 M CA -0.632 54.743 55.300 0.126 0.000 0.910 48 M CB 2.158 34.897 32.600 0.232 0.000 1.725 48 M HN 0.095 nan 8.290 nan 0.000 0.477 49 Y N 0.674 120.950 120.300 -0.040 0.000 2.571 49 Y HA 0.575 5.125 4.550 0.000 0.000 0.341 49 Y C -0.415 175.374 175.900 -0.185 0.000 1.076 49 Y CA -1.096 56.955 58.100 -0.081 0.000 1.029 49 Y CB 1.305 39.713 38.460 -0.086 0.000 1.308 49 Y HN 0.909 nan 8.280 nan 0.000 0.461 50 Q N 2.942 122.689 119.800 -0.089 0.000 2.451 50 Q HA -0.303 4.037 4.340 0.000 0.000 0.305 50 Q C -0.283 175.527 176.000 -0.317 0.000 1.345 50 Q CA 1.358 56.908 55.803 -0.421 0.000 0.854 50 Q CB -1.081 27.244 28.738 -0.688 0.000 1.162 50 Q HN 1.050 nan 8.270 nan 0.000 0.440 51 D N -2.252 118.144 120.400 -0.006 0.000 3.737 51 D HA -0.293 4.347 4.640 0.000 0.000 0.202 51 D C 0.483 176.902 176.300 0.199 0.000 1.425 51 D CA 2.580 56.688 54.000 0.180 0.000 2.310 51 D CB -1.454 39.541 40.800 0.324 0.000 1.268 51 D HN 0.620 nan 8.370 nan 0.000 0.410 52 F N -0.708 119.208 119.950 -0.056 0.000 2.899 52 F HA 0.434 4.962 4.527 0.000 0.000 0.337 52 F C -0.076 175.611 175.800 -0.188 0.000 1.129 52 F CA -0.776 57.176 58.000 -0.080 0.000 1.128 52 F CB 0.322 39.292 39.000 -0.051 0.000 1.154 52 F HN -0.280 nan 8.300 nan 0.000 0.531 53 K N 3.806 123.660 120.400 -0.910 0.000 2.262 53 K HA 0.361 4.681 4.320 0.000 0.000 0.282 53 K C -0.167 176.027 176.600 -0.677 0.000 1.066 53 K CA -0.585 55.151 56.287 -0.918 0.000 0.901 53 K CB 0.986 32.621 32.500 -1.442 0.000 1.089 53 K HN 0.364 nan 8.250 nan 0.000 0.476 54 R N 2.886 123.236 120.500 -0.251 0.000 2.265 54 R HA 0.381 4.721 4.340 0.000 0.000 0.319 54 R C -2.691 173.659 176.300 0.084 0.000 1.006 54 R CA -2.112 53.961 56.100 -0.046 0.000 0.880 54 R CB 0.253 30.552 30.300 -0.002 0.000 1.077 54 R HN 0.210 nan 8.270 nan 0.000 0.454 55 P HA -0.075 nan 4.420 nan 0.000 0.267 55 P C -0.440 176.926 177.300 0.111 0.000 1.201 55 P CA 0.027 63.251 63.100 0.206 0.000 0.775 55 P CB 0.503 32.303 31.700 0.165 0.000 0.854 56 S N 0.864 116.618 115.700 0.089 0.000 2.546 56 S HA 0.364 4.834 4.470 0.000 0.000 0.290 56 S C 1.289 175.920 174.600 0.052 0.000 1.290 56 S CA 0.215 58.451 58.200 0.059 0.000 1.069 56 S CB -0.296 62.932 63.200 0.047 0.000 0.846 56 S HN 1.010 nan 8.310 nan 0.000 0.495 57 G N 1.727 110.553 108.800 0.043 0.000 2.184 57 G HA2 -0.176 3.785 3.960 0.000 0.000 0.206 57 G HA3 -0.176 3.785 3.960 0.000 0.000 0.206 57 G C -0.094 174.828 174.900 0.036 0.000 0.995 57 G CA -0.217 44.906 45.100 0.038 0.000 0.651 57 G HN 0.653 nan 8.290 nan 0.000 0.511 58 I N 2.026 122.620 120.570 0.040 0.000 2.331 58 I HA 0.352 4.522 4.170 0.000 0.000 0.292 58 I C -1.855 174.273 176.117 0.018 0.000 0.998 58 I CA -2.897 58.423 61.300 0.033 0.000 1.267 58 I CB 0.727 38.756 38.000 0.049 0.000 1.386 58 I HN -0.152 nan 8.210 nan 0.000 0.476 59 P HA -0.041 nan 4.420 nan 0.000 0.263 59 P C 0.861 178.158 177.300 -0.006 0.000 1.175 59 P CA 0.223 63.320 63.100 -0.004 0.000 0.761 59 P CB 0.721 32.412 31.700 -0.016 0.000 0.794 60 E N 2.827 123.024 120.200 -0.005 0.000 2.338 60 E HA -0.202 4.148 4.350 0.000 0.000 0.197 60 E C 1.203 177.792 176.600 -0.018 0.000 1.007 60 E CA 0.668 57.065 56.400 -0.006 0.000 0.849 60 E CB 0.040 29.738 29.700 -0.003 0.000 0.774 60 E HN 0.311 nan 8.360 nan 0.000 0.506 61 R N -0.296 120.190 120.500 -0.024 0.000 2.241 61 R HA -0.046 4.294 4.340 0.000 0.000 0.224 61 R C -0.065 176.203 176.300 -0.053 0.000 1.101 61 R CA 0.274 56.352 56.100 -0.037 0.000 0.995 61 R CB -0.068 30.210 30.300 -0.036 0.000 0.870 61 R HN 0.052 nan 8.270 nan 0.000 0.463 62 L N 0.620 121.814 121.223 -0.049 0.000 2.257 62 L HA 0.202 4.542 4.340 0.000 0.000 0.290 62 L C -0.037 176.796 176.870 -0.062 0.000 1.044 62 L CA 0.215 55.013 54.840 -0.071 0.000 0.810 62 L CB 1.774 43.804 42.059 -0.049 0.000 1.193 62 L HN -0.177 nan 8.230 nan 0.000 0.425 63 S N 1.902 117.549 115.700 -0.088 0.000 2.502 63 S HA 0.840 5.310 4.470 0.000 0.000 0.304 63 S C -0.138 174.417 174.600 -0.075 0.000 1.097 63 S CA -0.541 57.627 58.200 -0.054 0.000 1.045 63 S CB 1.219 64.390 63.200 -0.048 0.000 1.019 63 S HN 0.719 nan 8.310 nan 0.000 0.481 64 G N 2.459 111.266 108.800 0.011 0.000 2.335 64 G HA2 0.565 4.525 3.960 0.000 0.000 0.316 64 G HA3 0.565 4.525 3.960 0.000 0.000 0.316 64 G C -0.384 174.601 174.900 0.142 0.000 1.129 64 G CA -0.442 44.697 45.100 0.064 0.000 0.899 64 G HN 0.949 nan 8.290 nan 0.000 0.448 65 S N 1.569 117.346 115.700 0.129 0.000 2.667 65 S HA 0.870 5.340 4.470 0.000 0.000 0.292 65 S C -0.905 173.800 174.600 0.175 0.000 1.126 65 S CA -0.993 57.278 58.200 0.118 0.000 0.881 65 S CB 2.954 66.180 63.200 0.043 0.000 1.132 65 S HN 0.457 nan 8.310 nan 0.000 0.492 66 K N 0.060 120.540 120.400 0.133 0.000 2.532 66 K HA 0.717 5.037 4.320 0.000 0.000 0.265 66 K C -1.689 174.962 176.600 0.084 0.000 0.948 66 K CA -0.512 55.858 56.287 0.138 0.000 0.842 66 K CB 1.996 34.595 32.500 0.165 0.000 1.392 66 K HN 0.801 nan 8.250 nan 0.000 0.436 67 S N 0.503 116.249 115.700 0.077 0.000 2.561 67 S HA 0.489 4.959 4.470 0.000 0.000 0.292 67 S C 0.009 174.636 174.600 0.045 0.000 1.107 67 S CA 0.546 58.775 58.200 0.049 0.000 0.969 67 S CB 0.168 63.391 63.200 0.038 0.000 1.150 67 S HN 1.032 nan 8.310 nan 0.000 0.451 68 G N 5.082 113.902 108.800 0.033 0.000 2.611 68 G HA2 -0.283 3.677 3.960 0.000 0.000 0.301 68 G HA3 -0.283 3.677 3.960 0.000 0.000 0.301 68 G C 0.080 174.995 174.900 0.024 0.000 1.233 68 G CA 0.614 45.727 45.100 0.022 0.000 0.993 68 G HN 0.815 nan 8.290 nan 0.000 0.553 69 K N 1.394 121.805 120.400 0.019 0.000 2.596 69 K HA 0.354 4.674 4.320 0.000 0.000 0.211 69 K C -0.018 176.610 176.600 0.047 0.000 1.046 69 K CA 0.560 56.856 56.287 0.015 0.000 1.202 69 K CB 0.203 32.701 32.500 -0.003 0.000 0.925 69 K HN 0.424 nan 8.250 nan 0.000 0.486 70 T N 0.362 114.957 114.554 0.067 0.000 2.893 70 T HA 0.615 4.965 4.350 0.000 0.000 0.291 70 T C -0.981 173.803 174.700 0.139 0.000 1.028 70 T CA -0.873 61.286 62.100 0.099 0.000 0.995 70 T CB 2.018 70.940 68.868 0.089 0.000 1.051 70 T HN 0.119 nan 8.240 nan 0.000 0.470 71 A N 1.793 124.735 122.820 0.203 0.000 2.374 71 A HA 0.876 5.196 4.320 0.000 0.000 0.317 71 A C -0.389 177.450 177.584 0.425 0.000 1.094 71 A CA -0.737 51.484 52.037 0.308 0.000 0.765 71 A CB 1.375 20.562 19.000 0.311 0.000 1.268 71 A HN 0.716 nan 8.150 nan 0.000 0.438 72 T N 2.205 116.975 114.554 0.360 0.000 2.916 72 T HA 0.498 4.848 4.350 0.000 0.000 0.298 72 T C -1.102 173.527 174.700 -0.118 0.000 1.031 72 T CA -0.344 61.851 62.100 0.159 0.000 0.993 72 T CB 1.243 70.142 68.868 0.052 0.000 1.045 72 T HN 0.565 nan 8.240 nan 0.000 0.454 73 L N 3.459 124.342 121.223 -0.566 0.000 2.294 73 L HA 0.503 4.843 4.340 0.000 0.000 0.283 73 L C -0.659 175.918 176.870 -0.487 0.000 1.015 73 L CA -0.383 53.952 54.840 -0.842 0.000 0.831 73 L CB 0.941 41.999 42.059 -1.668 0.000 1.217 73 L HN 0.684 nan 8.230 nan 0.000 0.420 74 T N 5.997 120.366 114.554 -0.308 0.000 2.767 74 T HA 0.502 4.852 4.350 0.000 0.000 0.284 74 T C 0.053 174.634 174.700 -0.198 0.000 0.973 74 T CA -0.175 61.795 62.100 -0.216 0.000 0.996 74 T CB 1.274 70.062 68.868 -0.134 0.000 0.927 74 T HN 0.385 nan 8.240 nan 0.000 0.456 75 I N 3.735 124.189 120.570 -0.194 0.000 2.371 75 I HA 0.248 4.418 4.170 0.000 0.000 0.282 75 I C 0.737 176.791 176.117 -0.105 0.000 1.031 75 I CA -0.602 60.605 61.300 -0.155 0.000 1.180 75 I CB 1.010 38.899 38.000 -0.185 0.000 1.336 75 I HN 0.636 nan 8.210 nan 0.000 0.467 76 S N 3.964 119.616 115.700 -0.080 0.000 2.610 76 S HA 0.561 5.031 4.470 0.000 0.000 0.273 76 S C 0.947 175.519 174.600 -0.046 0.000 1.274 76 S CA 0.021 58.186 58.200 -0.058 0.000 1.023 76 S CB 1.562 64.733 63.200 -0.048 0.000 0.962 76 S HN 1.071 nan 8.310 nan 0.000 0.523 77 G N 2.350 111.129 108.800 -0.036 0.000 2.371 77 G HA2 -0.226 3.734 3.960 0.000 0.000 0.299 77 G HA3 -0.226 3.734 3.960 0.000 0.000 0.299 77 G C 0.192 175.077 174.900 -0.026 0.000 1.014 77 G CA 0.146 45.231 45.100 -0.026 0.000 1.097 77 G HN 1.824 nan 8.290 nan 0.000 0.512 78 T N -1.665 112.871 114.554 -0.029 0.000 2.792 78 T HA 0.392 4.742 4.350 0.000 0.000 0.286 78 T C 0.949 175.645 174.700 -0.007 0.000 0.970 78 T CA 0.643 62.728 62.100 -0.025 0.000 1.187 78 T CB 1.244 70.097 68.868 -0.026 0.000 0.915 78 T HN 0.685 nan 8.240 nan 0.000 0.529 79 Q N 2.797 122.595 119.800 -0.005 0.000 2.972 79 Q HA 0.347 4.687 4.340 0.000 0.000 0.228 79 Q C 1.590 177.604 176.000 0.022 0.000 1.152 79 Q CA -0.423 55.383 55.803 0.005 0.000 0.505 79 Q CB -0.043 28.694 28.738 -0.002 0.000 5.275 79 Q HN 0.741 nan 8.270 nan 0.000 0.346 80 S N -1.349 114.368 115.700 0.029 0.000 2.679 80 S HA 0.252 4.723 4.470 0.000 0.000 0.258 80 S C 1.131 175.769 174.600 0.064 0.000 1.068 80 S CA -0.218 58.014 58.200 0.054 0.000 1.115 80 S CB 0.368 63.600 63.200 0.055 0.000 1.078 80 S HN 0.380 nan 8.310 nan 0.000 0.603 81 L N 1.495 122.739 121.223 0.036 0.000 2.599 81 L HA 0.120 4.460 4.340 0.000 0.000 0.230 81 L C 0.887 177.750 176.870 -0.011 0.000 1.141 81 L CA 0.553 55.413 54.840 0.032 0.000 0.877 81 L CB -0.057 42.005 42.059 0.005 0.000 1.009 81 L HN 0.187 nan 8.230 nan 0.000 0.447 82 D N -0.116 120.287 120.400 0.005 0.000 2.317 82 D HA -0.081 4.559 4.640 0.000 0.000 0.211 82 D C 0.801 177.222 176.300 0.202 0.000 0.966 82 D CA 0.355 54.364 54.000 0.014 0.000 0.876 82 D CB 0.092 40.916 40.800 0.040 0.000 0.927 82 D HN 0.283 nan 8.370 nan 0.000 0.519 83 E N -0.008 120.315 120.200 0.204 0.000 2.465 83 E HA 0.325 4.675 4.350 0.000 0.000 0.260 83 E C 0.499 177.329 176.600 0.383 0.000 0.980 83 E CA 0.180 56.739 56.400 0.265 0.000 0.927 83 E CB 0.329 30.148 29.700 0.198 0.000 0.934 83 E HN 0.209 nan 8.360 nan 0.000 0.459 84 G N 3.521 112.537 108.800 0.360 0.000 2.352 84 G HA2 -0.034 3.926 3.960 0.000 0.000 0.283 84 G HA3 -0.034 3.926 3.960 0.000 0.000 0.283 84 G C -1.550 173.433 174.900 0.139 0.000 1.308 84 G CA -0.850 44.380 45.100 0.216 0.000 0.892 84 G HN 0.515 nan 8.290 nan 0.000 0.504 85 D N -0.196 120.137 120.400 -0.112 0.000 2.229 85 D HA 0.623 5.263 4.640 0.000 0.000 0.249 85 D C -1.112 175.064 176.300 -0.206 0.000 1.027 85 D CA 0.432 54.377 54.000 -0.091 0.000 0.923 85 D CB 1.607 42.349 40.800 -0.097 0.000 1.174 85 D HN 0.260 nan 8.370 nan 0.000 0.443 86 Y N 0.620 120.858 120.300 -0.103 0.000 2.386 86 Y HA 0.307 4.857 4.550 0.000 0.000 0.334 86 Y C -0.772 175.097 175.900 -0.052 0.000 1.002 86 Y CA -0.859 57.308 58.100 0.111 0.000 1.068 86 Y CB 1.312 39.912 38.460 0.234 0.000 1.203 86 Y HN 0.213 nan 8.280 nan 0.000 0.443 87 Y N 1.901 122.498 120.300 0.494 0.000 2.393 87 Y HA 0.596 5.146 4.550 0.000 0.000 0.341 87 Y C 0.219 176.307 175.900 0.314 0.000 0.988 87 Y CA -1.367 56.956 58.100 0.371 0.000 1.078 87 Y CB 1.383 40.000 38.460 0.262 0.000 1.203 87 Y HN 0.730 nan 8.280 nan 0.000 0.453 88 c N 1.400 120.048 118.600 0.079 0.000 2.358 88 c HA 0.963 5.533 4.570 0.000 0.000 0.354 88 c C -0.667 173.378 174.090 -0.075 0.000 1.183 88 c CA -0.712 55.320 56.329 -0.495 0.000 2.150 88 c CB 0.777 42.617 42.510 -1.117 0.000 2.361 88 c HN 0.946 nan 8.230 nan 0.000 0.535 89 Q N 1.602 121.309 119.800 -0.156 0.000 2.391 89 Q HA 0.828 5.168 4.340 0.000 0.000 0.279 89 Q C -1.065 174.845 176.000 -0.149 0.000 1.028 89 Q CA -0.251 55.430 55.803 -0.204 0.000 0.836 89 Q CB 1.524 30.064 28.738 -0.329 0.000 1.414 89 Q HN 1.684 nan 8.270 nan 0.000 0.397 90 A N 0.742 123.441 122.820 -0.202 0.000 2.583 90 A HA 0.939 5.259 4.320 0.000 0.000 0.299 90 A C -1.837 175.692 177.584 -0.092 0.000 1.258 90 A CA -0.779 51.288 52.037 0.049 0.000 0.682 90 A CB 0.740 19.850 19.000 0.182 0.000 1.332 90 A HN 0.664 nan 8.150 nan 0.000 0.485 91 W N -1.347 119.959 121.300 0.010 0.000 3.055 91 W HA 0.710 5.370 4.660 0.000 0.000 0.340 91 W C -1.003 175.564 176.519 0.082 0.000 1.180 91 W CA 0.150 57.487 57.345 -0.015 0.000 1.077 91 W CB 1.125 30.585 29.460 -0.000 0.000 1.479 91 W HN 0.739 nan 8.180 nan 0.000 0.593 92 D N -0.544 120.060 120.400 0.340 0.000 2.717 92 D HA 0.634 5.274 4.640 0.000 0.000 0.223 92 D C -1.673 174.743 176.300 0.193 0.000 1.240 92 D CA -0.449 53.715 54.000 0.273 0.000 0.801 92 D CB 1.774 42.719 40.800 0.243 0.000 1.556 92 D HN 0.527 nan 8.370 nan 0.000 0.462 93 A N 0.832 123.734 122.820 0.137 0.000 2.435 93 A HA 0.679 4.999 4.320 0.000 0.000 0.304 93 A C 0.135 177.759 177.584 0.067 0.000 1.064 93 A CA 0.037 52.128 52.037 0.091 0.000 0.727 93 A CB 1.597 20.630 19.000 0.056 0.000 1.284 93 A HN 0.693 nan 8.150 nan 0.000 0.415 94 S N 0.484 116.215 115.700 0.052 0.000 2.617 94 S HA 0.408 4.878 4.470 0.000 0.000 0.278 94 S C 1.056 175.673 174.600 0.028 0.000 1.082 94 S CA 0.564 58.787 58.200 0.039 0.000 1.228 94 S CB -0.718 62.507 63.200 0.041 0.000 1.130 94 S HN 2.472 nan 8.310 nan 0.000 0.621 95 G N 1.924 110.728 108.800 0.007 0.000 2.877 95 G HA2 0.046 4.006 3.960 0.000 0.000 0.333 95 G HA3 0.046 4.006 3.960 0.000 0.000 0.333 95 G C -0.357 174.550 174.900 0.012 0.000 0.173 95 G CA 0.772 45.878 45.100 0.010 0.000 1.236 95 G HN 0.541 nan 8.290 nan 0.000 0.416 96 T N 4.120 118.684 114.554 0.016 0.000 2.848 96 T HA 0.463 4.813 4.350 0.000 0.000 0.285 96 T C 0.125 174.843 174.700 0.030 0.000 0.995 96 T CA -0.813 61.299 62.100 0.020 0.000 0.970 96 T CB 1.760 70.638 68.868 0.017 0.000 0.976 96 T HN 0.562 nan 8.240 nan 0.000 0.441 97 K N 2.936 123.357 120.400 0.035 0.000 2.211 97 K HA 0.549 4.869 4.320 0.000 0.000 0.275 97 K C -0.604 176.037 176.600 0.069 0.000 1.024 97 K CA -0.575 55.739 56.287 0.045 0.000 0.887 97 K CB 1.252 33.772 32.500 0.034 0.000 1.084 97 K HN 0.430 nan 8.250 nan 0.000 0.463 98 L N 1.840 123.121 121.223 0.096 0.000 2.334 98 L HA 0.490 4.830 4.340 0.000 0.000 0.272 98 L C -0.093 176.864 176.870 0.145 0.000 1.020 98 L CA -0.633 54.311 54.840 0.174 0.000 0.812 98 L CB 2.049 44.259 42.059 0.251 0.000 1.264 98 L HN 0.601 nan 8.230 nan 0.000 0.439 99 T N 1.088 115.741 114.554 0.166 0.000 2.921 99 T HA 0.409 4.759 4.350 0.000 0.000 0.297 99 T C -0.626 173.923 174.700 -0.251 0.000 1.013 99 T CA -0.421 61.660 62.100 -0.032 0.000 0.990 99 T CB 2.229 71.059 68.868 -0.063 0.000 1.023 99 T HN 0.139 nan 8.240 nan 0.000 0.447 100 V N 4.615 124.233 119.914 -0.494 0.000 2.394 100 V HA 0.526 4.646 4.120 0.000 0.000 0.282 100 V C -0.333 175.358 176.094 -0.671 0.000 1.031 100 V CA -0.634 61.129 62.300 -0.895 0.000 0.881 100 V CB 1.031 32.320 31.823 -0.890 0.000 0.982 100 V HN 0.676 nan 8.190 nan 0.000 0.451 101 L N 5.243 126.015 121.223 -0.752 0.000 2.346 101 L HA 0.669 5.009 4.340 0.000 0.000 0.274 101 L C -0.992 175.477 176.870 -0.668 0.000 1.007 101 L CA -0.308 54.196 54.840 -0.561 0.000 0.818 101 L CB 1.960 43.720 42.059 -0.499 0.000 1.284 101 L HN 0.440 nan 8.230 nan 0.000 0.424 102 F N -0.154 119.696 119.950 -0.166 0.000 2.563 102 F HA 0.639 5.166 4.527 0.000 0.000 0.316 102 F C 0.887 176.683 175.800 -0.007 0.000 1.076 102 F CA -0.623 57.328 58.000 -0.081 0.000 0.921 102 F CB 2.115 41.050 39.000 -0.109 0.000 1.209 102 F HN 0.460 nan 8.300 nan 0.000 0.462 103 G N 0.625 109.593 108.800 0.280 0.000 2.599 103 G HA2 0.100 4.060 3.960 0.000 0.000 0.264 103 G HA3 0.100 4.060 3.960 0.000 0.000 0.264 103 G C 0.291 175.364 174.900 0.288 0.000 1.200 103 G CA -0.427 44.791 45.100 0.196 0.000 0.896 103 G HN 0.697 nan 8.290 nan 0.000 0.536 104 D N -0.036 120.476 120.400 0.185 0.000 2.312 104 D HA 0.137 4.777 4.640 0.000 0.000 0.211 104 D C 1.645 178.034 176.300 0.149 0.000 0.964 104 D CA 1.606 55.718 54.000 0.187 0.000 0.877 104 D CB 0.263 41.126 40.800 0.104 0.000 0.924 104 D HN 0.836 nan 8.370 nan 0.000 0.515 105 G N 0.502 109.281 108.800 -0.035 0.000 2.472 105 G HA2 -0.174 3.786 3.960 0.000 0.000 0.205 105 G HA3 -0.174 3.786 3.960 0.000 0.000 0.205 105 G C -0.809 173.979 174.900 -0.188 0.000 1.270 105 G CA -0.843 43.959 45.100 -0.497 0.000 0.974 105 G HN 0.153 nan 8.290 nan 0.000 0.542 106 R N -0.627 119.904 120.500 0.053 0.000 2.605 106 R HA 0.382 4.722 4.340 0.000 0.000 0.291 106 R C -1.129 175.234 176.300 0.105 0.000 1.226 106 R CA -0.792 55.356 56.100 0.080 0.000 0.981 106 R CB 1.641 31.960 30.300 0.032 0.000 1.215 106 R HN 0.718 nan 8.270 nan 0.000 0.428 107 L N 2.348 123.691 121.223 0.200 0.000 2.319 107 L HA 0.357 4.697 4.340 0.000 0.000 0.280 107 L C -0.507 176.438 176.870 0.125 0.000 1.099 107 L CA 0.685 55.614 54.840 0.147 0.000 0.828 107 L CB 1.467 43.649 42.059 0.205 0.000 1.150 107 L HN 0.453 nan 8.230 nan 0.000 0.442 108 T N 4.875 119.467 114.554 0.064 0.000 2.779 108 T HA 0.463 4.813 4.350 0.000 0.000 0.280 108 T C -0.512 174.230 174.700 0.069 0.000 0.987 108 T CA -0.389 61.745 62.100 0.056 0.000 0.966 108 T CB 1.339 70.202 68.868 -0.008 0.000 0.933 108 T HN 0.332 nan 8.240 nan 0.000 0.442 109 V N 5.577 125.556 119.914 0.108 0.000 2.304 109 V HA 0.254 4.374 4.120 0.000 0.000 0.269 109 V C 0.376 176.568 176.094 0.163 0.000 1.036 109 V CA -0.725 61.640 62.300 0.109 0.000 0.840 109 V CB 0.343 32.228 31.823 0.103 0.000 1.036 109 V HN 0.788 nan 8.190 nan 0.000 0.466 110 L N 4.694 126.011 121.223 0.156 0.000 2.678 110 L HA 0.147 4.487 4.340 0.000 0.000 0.276 110 L C 1.524 178.498 176.870 0.173 0.000 1.142 110 L CA 0.426 55.411 54.840 0.242 0.000 0.961 110 L CB -0.014 42.152 42.059 0.178 0.000 1.291 110 L HN 0.749 nan 8.230 nan 0.000 0.476 111 G N 3.471 112.368 108.800 0.162 0.000 3.126 111 G HA2 0.138 4.098 3.960 0.000 0.000 0.224 111 G HA3 0.138 4.098 3.960 0.000 0.000 0.224 111 G C 0.284 175.128 174.900 -0.093 0.000 1.142 111 G CA 0.025 45.138 45.100 0.021 0.000 0.759 111 G HN 0.675 nan 8.290 nan 0.000 0.550 112 Q N -0.497 119.189 119.800 -0.189 0.000 2.522 112 Q HA 0.496 4.836 4.340 0.000 0.000 0.285 112 Q C -3.242 172.693 176.000 -0.108 0.000 0.982 112 Q CA -1.871 53.793 55.803 -0.232 0.000 0.805 112 Q CB 1.147 29.638 28.738 -0.411 0.000 1.457 112 Q HN -0.130 nan 8.270 nan 0.000 0.394 113 P HA -0.081 nan 4.420 nan 0.000 0.269 113 P C -1.036 176.369 177.300 0.175 0.000 1.211 113 P CA -0.103 63.037 63.100 0.068 0.000 0.781 113 P CB 0.448 32.170 31.700 0.037 0.000 0.877 114 K N 1.483 122.007 120.400 0.207 0.000 2.412 114 K HA 0.395 4.715 4.320 0.000 0.000 0.281 114 K C -0.867 175.878 176.600 0.242 0.000 1.027 114 K CA -0.247 56.208 56.287 0.280 0.000 0.989 114 K CB 0.025 32.646 32.500 0.201 0.000 0.935 114 K HN 0.488 nan 8.250 nan 0.000 0.475 115 A N 3.580 126.580 122.820 0.299 0.000 2.332 115 A HA 0.591 4.911 4.320 0.000 0.000 0.300 115 A C -0.632 177.022 177.584 0.116 0.000 1.153 115 A CA -0.734 51.414 52.037 0.186 0.000 0.764 115 A CB 1.327 20.420 19.000 0.157 0.000 1.174 115 A HN 0.871 nan 8.150 nan 0.000 0.467 116 A N 4.289 127.156 122.820 0.078 0.000 2.386 116 A HA 0.681 5.001 4.320 0.000 0.000 0.248 116 A C -2.125 175.417 177.584 -0.070 0.000 1.082 116 A CA -1.158 50.868 52.037 -0.018 0.000 0.789 116 A CB -0.266 18.771 19.000 0.062 0.000 1.025 116 A HN 0.631 nan 8.150 nan 0.000 0.490 117 P HA 0.220 nan 4.420 nan 0.000 0.277 117 P C -0.674 176.615 177.300 -0.019 0.000 1.240 117 P CA -0.155 62.916 63.100 -0.049 0.000 0.798 117 P CB 1.074 32.619 31.700 -0.258 0.000 0.979 118 S N 0.818 116.535 115.700 0.029 0.000 2.462 118 S HA 0.462 4.932 4.470 0.000 0.000 0.294 118 S C 0.078 174.669 174.600 -0.014 0.000 1.144 118 S CA -0.614 57.590 58.200 0.006 0.000 1.088 118 S CB 1.015 64.230 63.200 0.026 0.000 1.009 118 S HN 0.243 nan 8.310 nan 0.000 0.484 119 V N 2.528 122.412 119.914 -0.051 0.000 2.815 119 V HA 0.722 4.842 4.120 0.000 0.000 0.314 119 V C -0.239 175.796 176.094 -0.099 0.000 1.064 119 V CA -0.566 61.685 62.300 -0.082 0.000 0.952 119 V CB 2.312 34.061 31.823 -0.124 0.000 1.020 119 V HN 0.942 nan 8.190 nan 0.000 0.439 120 T N 4.498 118.981 114.554 -0.119 0.000 3.109 120 T HA 0.466 4.816 4.350 0.000 0.000 0.311 120 T C -1.311 173.239 174.700 -0.250 0.000 1.011 120 T CA -0.257 61.720 62.100 -0.206 0.000 1.026 120 T CB 1.326 70.098 68.868 -0.160 0.000 1.047 120 T HN 0.460 nan 8.240 nan 0.000 0.448 121 L N 4.152 125.177 121.223 -0.330 0.000 2.305 121 L HA 0.775 5.115 4.340 0.000 0.000 0.284 121 L C -1.741 174.938 176.870 -0.319 0.000 1.013 121 L CA -0.637 54.068 54.840 -0.225 0.000 0.819 121 L CB 0.276 42.250 42.059 -0.142 0.000 1.227 121 L HN 0.504 nan 8.230 nan 0.000 0.417 122 F N 6.987 126.943 119.950 0.009 0.000 2.420 122 F HA 0.658 5.185 4.527 0.000 0.000 0.342 122 F C -1.847 173.934 175.800 -0.032 0.000 1.113 122 F CA -1.678 56.322 58.000 -0.001 0.000 1.059 122 F CB 1.231 40.224 39.000 -0.011 0.000 1.128 122 F HN 0.452 nan 8.300 nan 0.000 0.475 123 P HA 0.286 nan 4.420 nan 0.000 0.279 123 P C -2.796 174.371 177.300 -0.223 0.000 1.276 123 P CA -1.900 61.129 63.100 -0.118 0.000 0.801 123 P CB 0.359 32.082 31.700 0.037 0.000 1.127 124 P HA 0.079 nan 4.420 nan 0.000 0.271 124 P C 0.231 177.410 177.300 -0.201 0.000 1.216 124 P CA 0.200 63.052 63.100 -0.415 0.000 0.776 124 P CB 0.196 31.480 31.700 -0.694 0.000 0.881 125 S N 0.720 116.353 115.700 -0.112 0.000 2.624 125 S HA 0.128 4.598 4.470 0.000 0.000 0.263 125 S C 1.442 176.025 174.600 -0.027 0.000 1.287 125 S CA 0.166 58.340 58.200 -0.043 0.000 0.990 125 S CB 0.342 63.517 63.200 -0.042 0.000 0.950 125 S HN 0.484 nan 8.310 nan 0.000 0.561 126 S N 0.099 115.804 115.700 0.009 0.000 2.406 126 S HA -0.098 4.372 4.470 0.000 0.000 0.228 126 S C 1.395 175.998 174.600 0.006 0.000 1.020 126 S CA 0.810 59.025 58.200 0.025 0.000 0.965 126 S CB -0.807 62.416 63.200 0.038 0.000 0.798 126 S HN 0.797 nan 8.310 nan 0.000 0.488 127 E N 1.413 121.609 120.200 -0.007 0.000 2.077 127 E HA -0.161 4.189 4.350 0.000 0.000 0.193 127 E C 2.179 178.766 176.600 -0.022 0.000 0.989 127 E CA 1.361 57.753 56.400 -0.013 0.000 0.800 127 E CB -0.148 29.541 29.700 -0.018 0.000 0.746 127 E HN 0.786 nan 8.360 nan 0.000 0.452 128 E N 0.872 121.049 120.200 -0.038 0.000 2.072 128 E HA -0.151 4.199 4.350 0.000 0.000 0.190 128 E C 2.146 178.720 176.600 -0.043 0.000 0.982 128 E CA 0.463 56.833 56.400 -0.050 0.000 0.803 128 E CB 0.023 29.677 29.700 -0.076 0.000 0.755 128 E HN 0.191 nan 8.360 nan 0.000 0.453 129 L N 0.863 122.062 121.223 -0.040 0.000 2.043 129 L HA -0.246 4.094 4.340 0.000 0.000 0.212 129 L C 2.897 179.773 176.870 0.010 0.000 1.075 129 L CA 1.702 56.535 54.840 -0.011 0.000 0.752 129 L CB -0.465 41.610 42.059 0.026 0.000 0.891 129 L HN 0.327 nan 8.230 nan 0.000 0.432 130 Q N 0.018 119.823 119.800 0.009 0.000 2.230 130 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 130 Q C 1.971 177.972 176.000 0.003 0.000 0.963 130 Q CA 1.141 56.951 55.803 0.012 0.000 0.866 130 Q CB 0.020 28.764 28.738 0.011 0.000 0.931 130 Q HN 0.508 nan 8.270 nan 0.000 0.452 131 A N 0.710 123.525 122.820 -0.008 0.000 2.255 131 A HA -0.045 4.275 4.320 0.000 0.000 0.206 131 A C 0.441 178.017 177.584 -0.013 0.000 1.193 131 A CA 0.677 52.706 52.037 -0.014 0.000 0.794 131 A CB -0.487 18.499 19.000 -0.023 0.000 0.794 131 A HN 0.692 nan 8.150 nan 0.000 0.481 132 N N -1.236 117.461 118.700 -0.005 0.000 2.758 132 N HA -0.148 4.592 4.740 0.000 0.000 0.248 132 N C -0.707 174.795 175.510 -0.013 0.000 1.076 132 N CA 1.494 54.543 53.050 -0.000 0.000 0.696 132 N CB -1.133 37.356 38.487 0.002 0.000 0.979 132 N HN 0.716 nan 8.380 nan 0.000 0.550 133 K N -0.820 119.562 120.400 -0.029 0.000 2.533 133 K HA 0.872 5.192 4.320 0.000 0.000 0.272 133 K C -1.323 175.225 176.600 -0.087 0.000 0.985 133 K CA -0.541 55.714 56.287 -0.053 0.000 0.876 133 K CB 2.122 34.586 32.500 -0.059 0.000 1.452 133 K HN 0.118 nan 8.250 nan 0.000 0.439 134 A N 0.917 123.663 122.820 -0.125 0.000 2.488 134 A HA 0.675 4.995 4.320 0.000 0.000 0.295 134 A C -1.296 176.147 177.584 -0.235 0.000 1.045 134 A CA -0.591 51.313 52.037 -0.221 0.000 0.703 134 A CB 1.751 20.588 19.000 -0.272 0.000 1.271 134 A HN 0.494 nan 8.150 nan 0.000 0.400 135 T N 2.624 117.026 114.554 -0.253 0.000 2.971 135 T HA 0.548 4.898 4.350 0.000 0.000 0.304 135 T C -0.769 173.819 174.700 -0.186 0.000 1.038 135 T CA -0.364 61.627 62.100 -0.183 0.000 1.007 135 T CB 1.055 69.879 68.868 -0.073 0.000 1.055 135 T HN 0.512 nan 8.240 nan 0.000 0.451 136 L N 2.879 124.004 121.223 -0.162 0.000 2.282 136 L HA 0.639 4.979 4.340 0.000 0.000 0.288 136 L C -0.456 176.483 176.870 0.116 0.000 1.033 136 L CA -1.097 53.720 54.840 -0.038 0.000 0.807 136 L CB 1.405 43.497 42.059 0.056 0.000 1.209 136 L HN 0.365 nan 8.230 nan 0.000 0.423 137 V N 2.320 122.328 119.914 0.157 0.000 2.370 137 V HA 0.214 4.334 4.120 0.000 0.000 0.283 137 V C -0.180 175.998 176.094 0.139 0.000 1.023 137 V CA -0.530 61.821 62.300 0.085 0.000 0.857 137 V CB 1.724 33.609 31.823 0.103 0.000 0.985 137 V HN 0.870 nan 8.190 nan 0.000 0.443 138 c N 7.816 126.456 118.600 0.067 0.000 2.301 138 c HA 0.571 5.141 4.570 0.000 0.000 0.313 138 c C -0.342 173.724 174.090 -0.041 0.000 1.121 138 c CA -0.697 55.637 56.329 0.008 0.000 1.507 138 c CB -0.918 41.556 42.510 -0.058 0.000 1.975 138 c HN 0.713 nan 8.230 nan 0.000 0.425 139 L N 6.480 127.705 121.223 0.004 0.000 2.350 139 L HA 0.609 4.949 4.340 0.000 0.000 0.275 139 L C 0.155 177.040 176.870 0.024 0.000 1.099 139 L CA -0.035 54.823 54.840 0.031 0.000 0.808 139 L CB 0.929 43.047 42.059 0.099 0.000 1.149 139 L HN 0.561 nan 8.230 nan 0.000 0.442 140 I N 1.553 122.163 120.570 0.067 0.000 2.534 140 I HA 0.518 4.688 4.170 0.000 0.000 0.288 140 I C -0.065 176.212 176.117 0.267 0.000 1.077 140 I CA -0.195 61.160 61.300 0.091 0.000 1.051 140 I CB 2.119 40.106 38.000 -0.020 0.000 1.234 140 I HN 0.709 nan 8.210 nan 0.000 0.425 141 S N 1.911 117.775 115.700 0.273 0.000 2.794 141 S HA 0.479 4.949 4.470 0.000 0.000 0.299 141 S C -0.648 174.104 174.600 0.254 0.000 1.179 141 S CA -0.814 57.547 58.200 0.269 0.000 0.838 141 S CB 1.710 64.980 63.200 0.116 0.000 1.206 141 S HN 0.704 nan 8.310 nan 0.000 0.523 142 D N 0.520 120.959 120.400 0.065 0.000 2.702 142 D HA -0.152 4.488 4.640 0.000 0.000 0.233 142 D C -0.504 175.850 176.300 0.088 0.000 1.164 142 D CA 1.369 55.385 54.000 0.027 0.000 0.638 142 D CB -1.705 39.118 40.800 0.038 0.000 1.041 142 D HN 0.570 nan 8.370 nan 0.000 0.422 143 F N -1.124 118.838 119.950 0.021 0.000 2.495 143 F HA 0.695 5.222 4.527 0.000 0.000 0.327 143 F C -0.737 175.145 175.800 0.137 0.000 1.103 143 F CA -1.498 56.446 58.000 -0.094 0.000 0.949 143 F CB 1.409 40.201 39.000 -0.347 0.000 1.142 143 F HN -0.119 nan 8.300 nan 0.000 0.457 144 Y N 3.779 124.173 120.300 0.157 0.000 2.457 144 Y HA 0.627 5.177 4.550 0.000 0.000 0.343 144 Y C -2.932 173.195 175.900 0.379 0.000 0.994 144 Y CA -2.593 55.645 58.100 0.230 0.000 1.031 144 Y CB 2.752 41.303 38.460 0.152 0.000 1.246 144 Y HN 0.454 nan 8.280 nan 0.000 0.449 145 P HA 0.220 nan 4.420 nan 0.000 0.275 145 P C -0.591 176.506 177.300 -0.338 0.000 1.266 145 P CA -0.275 62.248 63.100 -0.962 0.000 0.793 145 P CB 0.698 31.929 31.700 -0.783 0.000 1.074 146 G N 0.051 108.352 108.800 -0.832 0.000 2.605 146 G HA2 0.452 4.412 3.960 0.000 0.000 0.301 146 G HA3 0.452 4.412 3.960 0.000 0.000 0.301 146 G C -0.538 174.305 174.900 -0.095 0.000 0.881 146 G CA 0.221 44.934 45.100 -0.645 0.000 1.553 146 G HN 0.610 nan 8.290 nan 0.000 0.483 147 A N 1.551 124.555 122.820 0.305 0.000 2.549 147 A HA 0.601 4.921 4.320 0.000 0.000 0.306 147 A C -1.259 176.387 177.584 0.104 0.000 1.053 147 A CA -0.380 51.739 52.037 0.137 0.000 0.892 147 A CB 1.106 20.100 19.000 -0.010 0.000 1.329 147 A HN 1.120 nan 8.150 nan 0.000 0.388 148 V N 1.450 121.359 119.914 -0.008 0.000 3.048 148 V HA 0.793 4.913 4.120 0.000 0.000 0.303 148 V C -0.156 175.899 176.094 -0.064 0.000 1.214 148 V CA 0.022 62.258 62.300 -0.106 0.000 0.984 148 V CB 2.755 34.356 31.823 -0.369 0.000 1.054 148 V HN 1.450 nan 8.190 nan 0.000 0.430 149 T N 0.784 115.303 114.554 -0.058 0.000 2.779 149 T HA 0.801 5.151 4.350 0.000 0.000 0.280 149 T C -0.695 173.986 174.700 -0.032 0.000 0.987 149 T CA -0.628 61.458 62.100 -0.025 0.000 0.966 149 T CB 1.406 70.264 68.868 -0.016 0.000 0.933 149 T HN 0.371 nan 8.240 nan 0.000 0.442 150 V N 2.275 122.193 119.914 0.007 0.000 2.612 150 V HA 0.866 4.986 4.120 0.000 0.000 0.301 150 V C 0.323 176.457 176.094 0.068 0.000 1.046 150 V CA -0.748 61.555 62.300 0.005 0.000 0.946 150 V CB 1.339 33.215 31.823 0.088 0.000 1.003 150 V HN 1.311 nan 8.190 nan 0.000 0.459 151 A N 3.348 126.159 122.820 -0.014 0.000 2.488 151 A HA 0.777 5.097 4.320 0.000 0.000 0.298 151 A C -2.020 175.560 177.584 -0.008 0.000 1.044 151 A CA -0.540 51.545 52.037 0.081 0.000 0.693 151 A CB 1.128 20.144 19.000 0.027 0.000 1.272 151 A HN 0.745 nan 8.150 nan 0.000 0.402 152 W N 2.020 123.340 121.300 0.034 0.000 2.411 152 W HA 0.561 5.221 4.660 0.000 0.000 0.317 152 W C -0.114 176.439 176.519 0.056 0.000 1.030 152 W CA -0.425 56.955 57.345 0.059 0.000 1.239 152 W CB 1.816 31.329 29.460 0.087 0.000 1.304 152 W HN 0.488 nan 8.180 nan 0.000 0.437 153 K N 3.085 123.602 120.400 0.195 0.000 2.449 153 K HA 0.600 4.920 4.320 0.000 0.000 0.257 153 K C -0.297 176.335 176.600 0.055 0.000 0.989 153 K CA -0.790 55.561 56.287 0.106 0.000 0.916 153 K CB 1.768 34.294 32.500 0.042 0.000 1.136 153 K HN 0.495 nan 8.250 nan 0.000 0.439 154 A N 3.643 126.444 122.820 -0.031 0.000 2.410 154 A HA 0.124 4.444 4.320 0.000 0.000 0.292 154 A C -0.118 177.338 177.584 -0.214 0.000 1.232 154 A CA 0.137 51.942 52.037 -0.386 0.000 0.893 154 A CB -0.173 18.355 19.000 -0.788 0.000 1.131 154 A HN 0.876 nan 8.150 nan 0.000 0.530 155 D N 2.667 122.976 120.400 -0.153 0.000 2.848 155 D HA -0.205 4.435 4.640 0.000 0.000 0.245 155 D C 0.897 177.173 176.300 -0.039 0.000 1.122 155 D CA 1.541 55.499 54.000 -0.069 0.000 0.769 155 D CB -1.468 39.301 40.800 -0.051 0.000 1.025 155 D HN 1.634 nan 8.370 nan 0.000 0.423 156 S N -2.631 113.053 115.700 -0.026 0.000 3.119 156 S HA -0.332 4.138 4.470 0.000 0.000 0.298 156 S C 0.361 174.959 174.600 -0.004 0.000 1.294 156 S CA 1.601 59.794 58.200 -0.013 0.000 1.091 156 S CB -2.044 61.148 63.200 -0.014 0.000 1.271 156 S HN 1.257 nan 8.310 nan 0.000 0.693 157 S N 1.470 117.168 115.700 -0.004 0.000 2.478 157 S HA 0.769 5.239 4.470 0.000 0.000 0.312 157 S C -1.976 172.645 174.600 0.033 0.000 1.094 157 S CA -1.593 56.614 58.200 0.012 0.000 1.081 157 S CB 2.100 65.306 63.200 0.010 0.000 1.007 157 S HN 0.277 nan 8.310 nan 0.000 0.475 158 P HA 0.190 nan 4.420 nan 0.000 0.271 158 P C -0.601 176.753 177.300 0.090 0.000 1.238 158 P CA -0.267 62.880 63.100 0.079 0.000 0.794 158 P CB 0.619 32.358 31.700 0.064 0.000 0.959 159 V N 1.058 121.043 119.914 0.119 0.000 2.812 159 V HA 0.110 4.230 4.120 0.000 0.000 0.280 159 V C 0.471 176.623 176.094 0.097 0.000 1.324 159 V CA -0.517 61.845 62.300 0.104 0.000 0.933 159 V CB 1.520 33.416 31.823 0.123 0.000 1.091 159 V HN 0.398 nan 8.190 nan 0.000 0.455 160 K N 3.596 124.035 120.400 0.065 0.000 2.361 160 K HA 0.380 4.700 4.320 0.000 0.000 0.196 160 K C 0.809 177.414 176.600 0.008 0.000 1.039 160 K CA 0.983 57.298 56.287 0.046 0.000 1.001 160 K CB 0.736 33.261 32.500 0.043 0.000 0.795 160 K HN 0.899 nan 8.250 nan 0.000 0.495 161 A N 0.171 122.994 122.820 0.005 0.000 2.366 161 A HA 0.496 4.816 4.320 0.000 0.000 0.272 161 A C 0.974 178.523 177.584 -0.058 0.000 1.135 161 A CA 0.548 52.575 52.037 -0.017 0.000 0.804 161 A CB 0.180 19.181 19.000 0.002 0.000 1.064 161 A HN 0.406 nan 8.150 nan 0.000 0.499 162 G N 1.151 109.901 108.800 -0.083 0.000 2.176 162 G HA2 -0.143 3.817 3.960 0.000 0.000 0.232 162 G HA3 -0.143 3.817 3.960 0.000 0.000 0.232 162 G C 0.104 174.877 174.900 -0.211 0.000 0.986 162 G CA 0.044 45.064 45.100 -0.133 0.000 0.643 162 G HN 1.308 nan 8.290 nan 0.000 0.522 163 V N 1.404 121.199 119.914 -0.199 0.000 2.509 163 V HA 0.639 4.759 4.120 0.000 0.000 0.284 163 V C -0.118 175.921 176.094 -0.091 0.000 1.047 163 V CA -0.390 61.764 62.300 -0.243 0.000 0.952 163 V CB 1.678 33.375 31.823 -0.210 0.000 0.988 163 V HN 0.294 nan 8.190 nan 0.000 0.469 164 E N 2.843 123.023 120.200 -0.032 0.000 2.343 164 E HA 0.370 4.720 4.350 0.000 0.000 0.260 164 E C -1.057 175.642 176.600 0.165 0.000 0.908 164 E CA -0.379 56.054 56.400 0.054 0.000 0.814 164 E CB 2.186 31.901 29.700 0.025 0.000 1.302 164 E HN 0.631 nan 8.360 nan 0.000 0.408 165 T N 1.475 116.115 114.554 0.143 0.000 2.888 165 T HA 0.442 4.792 4.350 0.000 0.000 0.284 165 T C 0.516 175.305 174.700 0.148 0.000 1.017 165 T CA -0.617 61.587 62.100 0.172 0.000 1.022 165 T CB 1.586 70.549 68.868 0.157 0.000 1.013 165 T HN 0.482 nan 8.240 nan 0.000 0.465 166 T N -0.496 114.156 114.554 0.163 0.000 2.824 166 T HA 0.595 4.945 4.350 0.000 0.000 0.277 166 T C 0.682 175.460 174.700 0.131 0.000 0.975 166 T CA -0.747 61.439 62.100 0.143 0.000 0.966 166 T CB 0.649 69.614 68.868 0.162 0.000 1.054 166 T HN 0.685 nan 8.240 nan 0.000 0.533 167 T N -1.066 113.562 114.554 0.123 0.000 2.881 167 T HA 0.597 4.947 4.350 0.000 0.000 0.278 167 T C -2.707 172.099 174.700 0.177 0.000 0.982 167 T CA -1.671 60.506 62.100 0.127 0.000 0.989 167 T CB 0.218 69.147 68.868 0.103 0.000 1.058 167 T HN 0.484 nan 8.240 nan 0.000 0.529 168 P HA 0.398 nan 4.420 nan 0.000 0.276 168 P C -0.914 176.557 177.300 0.285 0.000 1.244 168 P CA -0.485 62.804 63.100 0.316 0.000 0.801 168 P CB 0.800 32.692 31.700 0.319 0.000 1.006 169 S N 0.179 116.042 115.700 0.272 0.000 2.548 169 S HA 0.453 4.923 4.470 0.000 0.000 0.276 169 S C -0.768 173.782 174.600 -0.083 0.000 1.129 169 S CA -1.028 57.256 58.200 0.141 0.000 0.931 169 S CB 1.222 64.467 63.200 0.075 0.000 1.068 169 S HN 0.215 nan 8.310 nan 0.000 0.480 170 K N 1.772 122.000 120.400 -0.287 0.000 2.401 170 K HA 0.170 4.490 4.320 0.000 0.000 0.278 170 K C 0.253 176.636 176.600 -0.362 0.000 1.018 170 K CA 0.083 55.961 56.287 -0.682 0.000 0.981 170 K CB 0.428 32.639 32.500 -0.482 0.000 0.933 170 K HN 0.665 nan 8.250 nan 0.000 0.477 171 Q N 0.347 119.923 119.800 -0.373 0.000 2.185 171 Q HA 0.089 4.429 4.340 0.000 0.000 0.225 171 Q C 1.196 177.100 176.000 -0.160 0.000 0.983 171 Q CA -0.342 55.339 55.803 -0.203 0.000 0.950 171 Q CB 1.284 29.919 28.738 -0.172 0.000 1.176 171 Q HN 0.797 nan 8.270 nan 0.000 0.510 172 S N -0.587 115.052 115.700 -0.102 0.000 2.469 172 S HA -0.174 4.296 4.470 0.000 0.000 0.238 172 S C 0.891 175.443 174.600 -0.080 0.000 0.998 172 S CA 1.536 59.690 58.200 -0.078 0.000 0.957 172 S CB -0.624 62.544 63.200 -0.052 0.000 0.764 172 S HN 0.789 nan 8.310 nan 0.000 0.514 173 N N 0.150 118.794 118.700 -0.093 0.000 2.214 173 N HA 0.209 4.949 4.740 0.000 0.000 0.214 173 N C -0.272 175.171 175.510 -0.111 0.000 1.132 173 N CA 0.024 53.023 53.050 -0.086 0.000 0.856 173 N CB -0.106 38.340 38.487 -0.069 0.000 1.020 173 N HN 0.190 nan 8.380 nan 0.000 0.509 174 N N -0.587 118.024 118.700 -0.148 0.000 2.948 174 N HA -0.154 4.586 4.740 0.000 0.000 0.239 174 N C -1.108 174.290 175.510 -0.186 0.000 0.954 174 N CA 1.071 54.017 53.050 -0.174 0.000 0.941 174 N CB -0.916 37.498 38.487 -0.122 0.000 1.101 174 N HN 0.472 nan 8.380 nan 0.000 0.579 175 K N -0.601 119.682 120.400 -0.193 0.000 2.168 175 K HA 0.529 4.849 4.320 0.000 0.000 0.239 175 K C -0.498 175.876 176.600 -0.378 0.000 0.999 175 K CA -0.546 55.679 56.287 -0.103 0.000 0.900 175 K CB 0.713 33.169 32.500 -0.074 0.000 1.111 175 K HN -0.037 nan 8.250 nan 0.000 0.452 176 Y N -0.296 119.708 120.300 -0.493 0.000 2.534 176 Y HA 0.603 5.153 4.550 0.000 0.000 0.329 176 Y C -0.031 175.286 175.900 -0.972 0.000 1.154 176 Y CA -0.809 56.869 58.100 -0.704 0.000 1.192 176 Y CB 1.945 39.975 38.460 -0.716 0.000 1.275 176 Y HN 0.591 nan 8.280 nan 0.000 0.491 177 A N 0.682 123.378 122.820 -0.206 0.000 2.498 177 A HA 0.989 5.309 4.320 0.000 0.000 0.298 177 A C -1.456 176.355 177.584 0.379 0.000 1.075 177 A CA -0.199 51.954 52.037 0.192 0.000 0.714 177 A CB 1.452 20.506 19.000 0.091 0.000 1.299 177 A HN 1.107 nan 8.150 nan 0.000 0.407 178 A N 0.211 123.276 122.820 0.408 0.000 2.610 178 A HA 0.916 5.236 4.320 0.000 0.000 0.291 178 A C -0.560 177.120 177.584 0.160 0.000 1.086 178 A CA 0.142 52.339 52.037 0.267 0.000 0.677 178 A CB 1.064 20.229 19.000 0.276 0.000 1.278 178 A HN 2.312 nan 8.150 nan 0.000 0.414 179 S N -0.313 115.460 115.700 0.122 0.000 2.541 179 S HA 0.856 5.326 4.470 0.000 0.000 0.271 179 S C -0.606 174.018 174.600 0.040 0.000 1.133 179 S CA -0.319 57.900 58.200 0.031 0.000 0.876 179 S CB 1.579 64.770 63.200 -0.015 0.000 1.105 179 S HN 1.834 nan 8.310 nan 0.000 0.470 180 S N 0.527 116.210 115.700 -0.028 0.000 2.570 180 S HA 0.825 5.295 4.470 0.000 0.000 0.286 180 S C -2.013 172.558 174.600 -0.048 0.000 1.099 180 S CA -0.525 57.765 58.200 0.150 0.000 0.913 180 S CB 0.767 64.235 63.200 0.446 0.000 1.085 180 S HN 0.630 nan 8.310 nan 0.000 0.480 181 Y N 1.678 121.993 120.300 0.026 0.000 2.512 181 Y HA 0.712 5.262 4.550 0.000 0.000 0.348 181 Y C -0.669 174.902 175.900 -0.547 0.000 0.990 181 Y CA -0.964 57.036 58.100 -0.166 0.000 1.033 181 Y CB 1.783 40.179 38.460 -0.107 0.000 1.259 181 Y HN 0.573 nan 8.280 nan 0.000 0.461 182 L N 2.055 122.939 121.223 -0.564 0.000 2.376 182 L HA 0.664 5.004 4.340 0.000 0.000 0.275 182 L C -0.810 175.845 176.870 -0.359 0.000 0.987 182 L CA -0.206 54.214 54.840 -0.700 0.000 0.828 182 L CB 1.537 42.912 42.059 -1.139 0.000 1.249 182 L HN 0.591 nan 8.230 nan 0.000 0.409 183 S N 5.439 120.984 115.700 -0.258 0.000 2.541 183 S HA 0.875 5.345 4.470 0.000 0.000 0.283 183 S C -0.409 174.092 174.600 -0.165 0.000 1.196 183 S CA -0.480 57.609 58.200 -0.184 0.000 1.062 183 S CB 1.085 64.204 63.200 -0.135 0.000 1.009 183 S HN 0.571 nan 8.310 nan 0.000 0.502 184 L N 0.703 121.839 121.223 -0.146 0.000 2.656 184 L HA 0.631 4.971 4.340 0.000 0.000 0.252 184 L C -0.178 176.661 176.870 -0.051 0.000 1.129 184 L CA -1.172 53.613 54.840 -0.092 0.000 0.962 184 L CB 1.748 43.730 42.059 -0.129 0.000 1.565 184 L HN 0.684 nan 8.230 nan 0.000 0.389 185 T N -4.220 110.341 114.554 0.011 0.000 2.950 185 T HA 0.464 4.814 4.350 0.000 0.000 0.288 185 T C -2.395 172.356 174.700 0.086 0.000 1.035 185 T CA -1.991 60.128 62.100 0.031 0.000 1.028 185 T CB 2.155 71.051 68.868 0.045 0.000 1.109 185 T HN 0.233 nan 8.240 nan 0.000 0.514 186 P HA -0.115 nan 4.420 nan 0.000 0.216 186 P C 1.034 178.465 177.300 0.218 0.000 1.153 186 P CA 1.248 64.444 63.100 0.161 0.000 0.858 186 P CB 0.092 31.855 31.700 0.104 0.000 0.789 187 E N -0.351 119.938 120.200 0.148 0.000 2.015 187 E HA -0.203 4.147 4.350 0.000 0.000 0.191 187 E C 2.122 178.834 176.600 0.185 0.000 0.991 187 E CA 0.993 57.476 56.400 0.138 0.000 0.802 187 E CB -1.340 28.420 29.700 0.099 0.000 0.759 187 E HN 0.298 nan 8.360 nan 0.000 0.447 188 Q N -0.310 119.601 119.800 0.184 0.000 2.325 188 Q HA -0.216 4.124 4.340 0.000 0.000 0.211 188 Q C 1.473 177.650 176.000 0.295 0.000 0.988 188 Q CA 1.742 57.680 55.803 0.225 0.000 0.887 188 Q CB -0.146 28.682 28.738 0.150 0.000 0.915 188 Q HN 0.634 nan 8.270 nan 0.000 0.440 189 W N 0.143 121.485 121.300 0.070 0.000 2.630 189 W HA 0.057 4.717 4.660 0.000 0.000 0.275 189 W C 1.034 177.660 176.519 0.178 0.000 1.192 189 W CA 0.360 57.732 57.345 0.044 0.000 1.410 189 W CB -0.012 29.376 29.460 -0.121 0.000 1.075 189 W HN -0.072 nan 8.180 nan 0.000 0.581 190 K N 1.253 121.592 120.400 -0.103 0.000 2.211 190 K HA -0.096 4.224 4.320 0.000 0.000 0.203 190 K C 1.682 178.222 176.600 -0.100 0.000 1.050 190 K CA 1.634 57.776 56.287 -0.241 0.000 0.945 190 K CB -0.250 32.237 32.500 -0.022 0.000 0.732 190 K HN 0.054 nan 8.250 nan 0.000 0.451 191 S N 0.402 116.139 115.700 0.062 0.000 2.768 191 S HA 0.106 4.576 4.470 0.000 0.000 0.246 191 S C -0.240 174.365 174.600 0.008 0.000 1.006 191 S CA -0.448 57.780 58.200 0.047 0.000 1.075 191 S CB -0.267 62.968 63.200 0.059 0.000 0.786 191 S HN 0.181 nan 8.310 nan 0.000 0.468 192 H N -0.104 118.921 119.070 -0.076 0.000 2.949 192 H HA 0.590 5.146 4.556 0.000 0.000 0.310 192 H C 0.526 175.779 175.328 -0.125 0.000 1.405 192 H CA -1.041 54.962 56.048 -0.076 0.000 1.253 192 H CB 0.954 30.704 29.762 -0.020 0.000 1.932 192 H HN -0.147 nan 8.280 nan 0.000 0.602 193 K N -0.079 120.328 120.400 0.012 0.000 2.348 193 K HA 0.244 4.564 4.320 0.000 0.000 0.194 193 K C -0.270 176.317 176.600 -0.021 0.000 1.052 193 K CA 0.618 56.883 56.287 -0.036 0.000 1.004 193 K CB 0.542 33.017 32.500 -0.041 0.000 0.873 193 K HN 0.622 nan 8.250 nan 0.000 0.523 194 S N -1.257 114.455 115.700 0.020 0.000 2.701 194 S HA 0.466 4.936 4.470 0.000 0.000 0.267 194 S C -1.741 172.930 174.600 0.118 0.000 1.034 194 S CA -1.030 57.234 58.200 0.107 0.000 0.867 194 S CB 0.533 63.777 63.200 0.073 0.000 1.123 194 S HN 0.000 nan 8.310 nan 0.000 0.470 195 Y N -0.152 120.252 120.300 0.173 0.000 2.581 195 Y HA 0.823 5.373 4.550 0.000 0.000 0.345 195 Y C 0.067 176.062 175.900 0.158 0.000 1.036 195 Y CA -0.484 57.741 58.100 0.209 0.000 1.042 195 Y CB 2.751 41.410 38.460 0.332 0.000 1.289 195 Y HN 0.938 nan 8.280 nan 0.000 0.471 196 S N 0.446 116.303 115.700 0.262 0.000 2.546 196 S HA 0.427 4.897 4.470 0.000 0.000 0.274 196 S C -1.707 172.785 174.600 -0.180 0.000 1.121 196 S CA -0.677 57.550 58.200 0.045 0.000 0.887 196 S CB 1.743 64.938 63.200 -0.009 0.000 1.094 196 S HN 0.737 nan 8.310 nan 0.000 0.474 197 c N 3.600 121.925 118.600 -0.457 0.000 2.264 197 c HA 0.553 5.123 4.570 0.000 0.000 0.324 197 c C -0.545 173.217 174.090 -0.545 0.000 1.267 197 c CA -0.288 55.461 56.329 -0.968 0.000 1.618 197 c CB -0.747 41.086 42.510 -1.129 0.000 2.278 197 c HN 0.853 nan 8.230 nan 0.000 0.499 198 Q N 4.646 124.160 119.800 -0.477 0.000 2.347 198 Q HA 0.507 4.847 4.340 0.000 0.000 0.262 198 Q C -0.933 174.928 176.000 -0.232 0.000 0.980 198 Q CA -0.450 55.194 55.803 -0.265 0.000 0.867 198 Q CB 2.146 30.787 28.738 -0.162 0.000 1.242 198 Q HN 0.630 nan 8.270 nan 0.000 0.453 199 V N 2.945 122.743 119.914 -0.194 0.000 2.328 199 V HA 0.262 4.382 4.120 0.000 0.000 0.278 199 V C -0.065 175.964 176.094 -0.108 0.000 1.021 199 V CA -0.391 61.809 62.300 -0.166 0.000 0.838 199 V CB 1.576 33.282 31.823 -0.195 0.000 0.999 199 V HN 0.730 nan 8.190 nan 0.000 0.447 200 T N 5.225 119.729 114.554 -0.084 0.000 2.749 200 T HA 0.390 4.740 4.350 0.000 0.000 0.287 200 T C -0.548 174.139 174.700 -0.021 0.000 0.970 200 T CA -0.124 61.947 62.100 -0.048 0.000 0.980 200 T CB 0.044 68.884 68.868 -0.047 0.000 0.924 200 T HN 0.733 nan 8.240 nan 0.000 0.456 201 H N 3.413 122.422 119.070 -0.103 0.000 2.840 201 H HA 0.169 4.725 4.556 0.000 0.000 0.340 201 H C -0.672 174.630 175.328 -0.043 0.000 1.004 201 H CA -0.397 55.594 56.048 -0.095 0.000 1.288 201 H CB 0.972 30.659 29.762 -0.126 0.000 1.607 201 H HN 0.544 nan 8.280 nan 0.000 0.522 202 E N 3.822 123.662 120.200 -0.599 0.000 2.273 202 E HA -0.216 4.134 4.350 0.000 0.000 0.177 202 E C 1.151 177.647 176.600 -0.172 0.000 1.511 202 E CA 1.335 57.485 56.400 -0.417 0.000 0.675 202 E CB -1.639 27.753 29.700 -0.514 0.000 1.094 202 E HN 1.165 nan 8.360 nan 0.000 0.348 203 G N 0.302 109.030 108.800 -0.120 0.000 4.236 203 G HA2 -0.452 3.508 3.960 0.000 0.000 0.222 203 G HA3 -0.452 3.508 3.960 0.000 0.000 0.222 203 G C 0.411 175.287 174.900 -0.039 0.000 1.354 203 G CA 1.284 46.346 45.100 -0.064 0.000 0.966 203 G HN 1.270 nan 8.290 nan 0.000 0.624 204 S N 0.775 116.462 115.700 -0.022 0.000 2.576 204 S HA 0.554 5.024 4.470 0.000 0.000 0.276 204 S C 0.098 174.702 174.600 0.007 0.000 1.339 204 S CA 0.911 59.112 58.200 0.002 0.000 1.039 204 S CB 1.734 64.949 63.200 0.026 0.000 0.902 204 S HN 1.954 nan 8.310 nan 0.000 0.516 205 T N -0.770 113.780 114.554 -0.007 0.000 2.893 205 T HA 0.660 5.010 4.350 0.000 0.000 0.293 205 T C -0.688 173.992 174.700 -0.032 0.000 1.027 205 T CA -0.743 61.344 62.100 -0.022 0.000 0.988 205 T CB 1.433 70.279 68.868 -0.037 0.000 1.043 205 T HN 0.967 nan 8.240 nan 0.000 0.461 206 V N 2.317 122.200 119.914 -0.052 0.000 3.046 206 V HA 0.951 5.071 4.120 0.000 0.000 0.316 206 V C -1.129 174.907 176.094 -0.097 0.000 1.104 206 V CA -0.621 61.641 62.300 -0.064 0.000 1.006 206 V CB 1.831 33.619 31.823 -0.059 0.000 1.058 206 V HN 1.298 nan 8.190 nan 0.000 0.440 207 E N 3.144 123.285 120.200 -0.099 0.000 2.449 207 E HA 0.664 5.014 4.350 0.000 0.000 0.278 207 E C -1.911 174.615 176.600 -0.123 0.000 0.992 207 E CA -1.185 55.136 56.400 -0.132 0.000 0.807 207 E CB 2.296 31.926 29.700 -0.117 0.000 1.350 207 E HN 0.388 nan 8.360 nan 0.000 0.462 208 K N 0.310 120.621 120.400 -0.149 0.000 2.512 208 K HA 0.606 4.926 4.320 0.000 0.000 0.263 208 K C -1.296 175.250 176.600 -0.090 0.000 0.966 208 K CA -0.777 55.437 56.287 -0.121 0.000 0.851 208 K CB 2.246 34.656 32.500 -0.149 0.000 1.395 208 K HN 0.743 nan 8.250 nan 0.000 0.440 209 T N 0.090 114.621 114.554 -0.039 0.000 2.909 209 T HA 0.655 5.005 4.350 0.000 0.000 0.299 209 T C -0.759 173.984 174.700 0.070 0.000 1.073 209 T CA -0.798 61.318 62.100 0.026 0.000 0.999 209 T CB 1.788 70.672 68.868 0.026 0.000 1.098 209 T HN 0.392 nan 8.240 nan 0.000 0.477 210 V N -1.270 118.745 119.914 0.169 0.000 3.049 210 V HA 1.067 5.187 4.120 0.000 0.000 0.309 210 V C -0.904 175.375 176.094 0.308 0.000 1.148 210 V CA -1.230 61.212 62.300 0.237 0.000 0.990 210 V CB 1.404 33.404 31.823 0.294 0.000 1.039 210 V HN 1.278 nan 8.190 nan 0.000 0.430 211 A N 3.169 126.134 122.820 0.241 0.000 2.498 211 A HA 1.046 5.367 4.320 0.000 0.000 0.298 211 A C -3.035 174.523 177.584 -0.043 0.000 1.075 211 A CA -1.703 50.361 52.037 0.045 0.000 0.714 211 A CB 1.521 20.526 19.000 0.008 0.000 1.299 211 A HN 0.806 nan 8.150 nan 0.000 0.407 212 P HA 0.355 nan 4.420 nan 0.000 0.272 212 P C 0.299 177.561 177.300 -0.063 0.000 1.240 212 P CA 0.023 62.913 63.100 -0.350 0.000 0.791 212 P CB 0.460 31.726 31.700 -0.722 0.000 0.978 213 T N 0.000 114.578 114.554 0.040 0.000 3.816 213 T HA 0.000 4.350 4.350 0.000 0.000 0.228 213 T CA 0.000 62.127 62.100 0.045 0.000 1.349 213 T CB 0.000 68.915 68.868 0.078 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658