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 1u72_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.087 176.094 -0.012 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 2 G N 2.502 111.294 108.800 -0.014 0.000 3.224 2 G HA2 0.361 4.313 3.960 -0.014 0.000 0.161 2 G HA3 0.361 4.313 3.960 -0.014 0.000 0.161 2 G C 0.375 175.265 174.900 -0.017 0.000 1.872 2 G CA 0.115 45.212 45.100 -0.005 0.000 1.012 2 G HN 0.675 nan 8.290 nan 0.000 0.504 3 S N -0.431 115.246 115.700 -0.037 0.000 2.576 3 S HA 0.355 4.817 4.470 -0.014 0.000 0.276 3 S C -0.474 174.022 174.600 -0.172 0.000 1.339 3 S CA -0.273 57.881 58.200 -0.077 0.000 1.039 3 S CB 1.422 64.570 63.200 -0.086 0.000 0.902 3 S HN 0.414 nan 8.310 nan 0.000 0.516 4 L N 4.293 125.426 121.223 -0.150 0.000 2.280 4 L HA 0.470 4.802 4.340 -0.014 0.000 0.287 4 L C -0.785 175.954 176.870 -0.219 0.000 1.023 4 L CA 0.006 54.737 54.840 -0.181 0.000 0.819 4 L CB 0.264 42.245 42.059 -0.130 0.000 1.212 4 L HN 0.627 nan 8.230 nan 0.000 0.420 5 N N 3.827 122.321 118.700 -0.344 0.000 2.242 5 N HA 0.515 5.247 4.740 -0.014 0.000 0.292 5 N C -1.506 173.959 175.510 -0.075 0.000 1.125 5 N CA -0.648 52.201 53.050 -0.335 0.000 0.783 5 N CB 1.813 39.726 38.487 -0.957 0.000 1.558 5 N HN 0.394 nan 8.380 nan 0.000 0.472 6 C N 1.022 120.426 119.300 0.173 0.000 2.397 6 C HA 0.684 5.135 4.460 -0.014 0.000 0.343 6 C C 0.323 175.620 174.990 0.512 0.000 1.188 6 C CA -0.633 58.616 59.018 0.386 0.000 1.992 6 C CB 0.593 28.589 27.740 0.426 0.000 2.358 6 C HN 0.697 nan 8.230 nan 0.000 0.518 7 I N 2.026 122.943 120.570 0.578 0.000 2.644 7 I HA 0.733 4.895 4.170 -0.014 0.000 0.291 7 I C -1.378 175.002 176.117 0.439 0.000 1.180 7 I CA -0.147 61.455 61.300 0.503 0.000 1.040 7 I CB 1.561 39.829 38.000 0.447 0.000 1.255 7 I HN 0.547 nan 8.210 nan 0.000 0.422 8 V N 6.275 126.312 119.914 0.204 0.000 3.204 8 V HA 0.899 5.011 4.120 -0.014 0.000 0.298 8 V C -1.609 174.481 176.094 -0.007 0.000 1.328 8 V CA -0.174 62.136 62.300 0.018 0.000 1.035 8 V CB 2.239 33.709 31.823 -0.588 0.000 1.095 8 V HN 0.856 nan 8.190 nan 0.000 0.442 9 A N 4.299 127.131 122.820 0.019 0.000 2.332 9 A HA 0.865 5.176 4.320 -0.014 0.000 0.300 9 A C -0.997 176.629 177.584 0.069 0.000 1.153 9 A CA -0.273 51.770 52.037 0.010 0.000 0.764 9 A CB 1.388 20.435 19.000 0.079 0.000 1.174 9 A HN 1.731 nan 8.150 nan 0.000 0.467 10 V N 1.045 120.910 119.914 -0.080 0.000 2.769 10 V HA 0.854 4.966 4.120 -0.014 0.000 0.312 10 V C 0.347 176.375 176.094 -0.111 0.000 1.061 10 V CA -0.497 61.803 62.300 -0.000 0.000 0.931 10 V CB 1.306 33.087 31.823 -0.071 0.000 1.010 10 V HN 1.069 nan 8.190 nan 0.000 0.433 11 S N 1.547 117.289 115.700 0.070 0.000 2.672 11 S HA 0.301 4.763 4.470 -0.014 0.000 0.276 11 S C 0.913 175.580 174.600 0.113 0.000 1.207 11 S CA -0.057 58.207 58.200 0.106 0.000 1.002 11 S CB 1.510 64.966 63.200 0.427 0.000 0.998 11 S HN 0.889 nan 8.310 nan 0.000 0.542 12 Q N 1.121 120.970 119.800 0.082 0.000 2.217 12 Q HA -0.240 4.092 4.340 -0.014 0.000 0.209 12 Q C 1.133 177.190 176.000 0.094 0.000 0.988 12 Q CA 1.987 57.825 55.803 0.058 0.000 0.878 12 Q CB -0.367 28.384 28.738 0.022 0.000 0.909 12 Q HN 0.880 nan 8.270 nan 0.000 0.424 13 N N -0.387 118.403 118.700 0.148 0.000 2.313 13 N HA -0.042 4.689 4.740 -0.014 0.000 0.207 13 N C -0.276 175.398 175.510 0.274 0.000 1.141 13 N CA 0.124 53.285 53.050 0.184 0.000 0.830 13 N CB 0.184 38.795 38.487 0.207 0.000 1.008 13 N HN 0.162 nan 8.380 nan 0.000 0.481 14 M N -0.273 119.478 119.600 0.251 0.000 2.297 14 M HA -0.119 4.353 4.480 -0.014 0.000 0.200 14 M C -0.184 176.415 176.300 0.498 0.000 0.414 14 M CA 0.218 55.714 55.300 0.328 0.000 0.449 14 M CB -1.455 31.316 32.600 0.285 0.000 1.436 14 M HN 0.442 nan 8.290 nan 0.000 0.912 15 G N 0.183 109.207 108.800 0.373 0.000 2.590 15 G HA2 0.703 4.655 3.960 -0.014 0.000 0.310 15 G HA3 0.703 4.655 3.960 -0.014 0.000 0.310 15 G C 0.565 175.564 174.900 0.165 0.000 1.347 15 G CA -0.397 44.797 45.100 0.158 0.000 0.963 15 G HN 0.863 nan 8.290 nan 0.000 0.494 16 I N 0.064 120.631 120.570 -0.004 0.000 4.187 16 I HA 0.530 4.692 4.170 -0.014 0.000 0.326 16 I C 0.619 176.598 176.117 -0.231 0.000 1.302 16 I CA -0.231 61.074 61.300 0.009 0.000 1.196 16 I CB 1.048 39.129 38.000 0.134 0.000 1.095 16 I HN 0.505 nan 8.210 nan 0.000 0.411 17 G N 1.300 109.928 108.800 -0.287 0.000 2.704 17 G HA2 0.521 4.473 3.960 -0.014 0.000 0.293 17 G HA3 0.521 4.473 3.960 -0.014 0.000 0.293 17 G C -1.887 172.850 174.900 -0.272 0.000 1.421 17 G CA -0.593 44.329 45.100 -0.297 0.000 0.870 17 G HN 0.035 nan 8.290 nan 0.000 0.492 18 K N 1.096 121.354 120.400 -0.237 0.000 2.615 18 K HA 0.241 4.553 4.320 -0.014 0.000 0.249 18 K C -0.331 176.194 176.600 -0.125 0.000 0.977 18 K CA -0.692 55.496 56.287 -0.164 0.000 0.833 18 K CB 0.874 33.295 32.500 -0.132 0.000 1.208 18 K HN 0.512 nan 8.250 nan 0.000 0.443 19 N N 2.363 121.011 118.700 -0.086 0.000 2.705 19 N HA -0.222 4.509 4.740 -0.014 0.000 0.255 19 N C 0.582 176.050 175.510 -0.070 0.000 1.008 19 N CA 1.684 54.695 53.050 -0.065 0.000 0.742 19 N CB -1.035 37.419 38.487 -0.056 0.000 0.906 19 N HN 1.123 nan 8.380 nan 0.000 0.541 20 G N -1.705 107.052 108.800 -0.071 0.000 2.212 20 G HA2 -0.334 3.617 3.960 -0.014 0.000 0.266 20 G HA3 -0.334 3.617 3.960 -0.014 0.000 0.266 20 G C -0.024 174.819 174.900 -0.096 0.000 0.978 20 G CA 0.867 45.931 45.100 -0.062 0.000 0.632 20 G HN 0.662 nan 8.290 nan 0.000 0.537 21 D N -1.098 119.218 120.400 -0.141 0.000 2.727 21 D HA 0.677 5.309 4.640 -0.014 0.000 0.264 21 D C 0.643 176.759 176.300 -0.307 0.000 1.101 21 D CA -0.687 53.201 54.000 -0.186 0.000 1.122 21 D CB 0.908 41.611 40.800 -0.162 0.000 1.390 21 D HN 0.120 nan 8.370 nan 0.000 0.606 22 L N 1.038 121.997 121.223 -0.440 0.000 2.453 22 L HA 0.272 4.604 4.340 -0.014 0.000 0.261 22 L C -1.371 174.992 176.870 -0.846 0.000 1.179 22 L CA -1.252 53.083 54.840 -0.842 0.000 0.813 22 L CB 0.703 42.084 42.059 -1.129 0.000 1.110 22 L HN 0.335 nan 8.230 nan 0.000 0.466 23 P HA -0.063 nan 4.420 nan 0.000 0.225 23 P C -1.067 175.903 177.300 -0.550 0.000 1.156 23 P CA 0.621 63.385 63.100 -0.560 0.000 0.787 23 P CB 0.099 31.640 31.700 -0.264 0.000 0.802 24 W N -1.406 119.493 121.300 -0.669 0.000 2.647 24 W HA 0.676 5.327 4.660 -0.015 0.000 0.353 24 W C -2.789 173.511 176.519 -0.365 0.000 1.080 24 W CA -3.248 53.602 57.345 -0.825 0.000 1.208 24 W CB -1.248 27.410 29.460 -1.336 0.000 1.396 24 W HN -0.343 nan 8.180 nan 0.000 0.573 25 P HA 0.093 nan 4.420 nan 0.000 0.269 25 P C -2.284 175.066 177.300 0.083 0.000 1.217 25 P CA -0.684 62.443 63.100 0.045 0.000 0.783 25 P CB -0.176 31.582 31.700 0.096 0.000 0.898 26 P HA 0.161 nan 4.420 nan 0.000 0.276 26 P C -0.886 176.491 177.300 0.129 0.000 1.243 26 P CA 0.256 63.457 63.100 0.168 0.000 0.768 26 P CB 0.292 32.149 31.700 0.262 0.000 0.856 27 L N 4.304 125.540 121.223 0.022 0.000 2.264 27 L HA 0.430 4.762 4.340 -0.014 0.000 0.287 27 L C 1.501 178.418 176.870 0.078 0.000 1.039 27 L CA -0.543 54.286 54.840 -0.018 0.000 0.829 27 L CB 1.081 43.004 42.059 -0.227 0.000 1.211 27 L HN 0.230 nan 8.230 nan 0.000 0.427 28 R N 0.838 121.450 120.500 0.186 0.000 2.237 28 R HA -0.038 4.294 4.340 -0.014 0.000 0.219 28 R C 1.524 177.969 176.300 0.242 0.000 1.080 28 R CA 0.664 56.923 56.100 0.264 0.000 0.995 28 R CB -0.040 30.370 30.300 0.183 0.000 0.875 28 R HN 0.592 nan 8.270 nan 0.000 0.462 29 N N 0.107 118.935 118.700 0.213 0.000 2.395 29 N HA -0.100 4.632 4.740 -0.014 0.000 0.175 29 N C 1.438 177.145 175.510 0.327 0.000 1.029 29 N CA 0.570 53.777 53.050 0.262 0.000 0.897 29 N CB 0.210 38.861 38.487 0.273 0.000 0.991 29 N HN 0.148 nan 8.380 nan 0.000 0.441 30 E N 0.632 120.955 120.200 0.205 0.000 2.047 30 E HA -0.066 4.276 4.350 -0.014 0.000 0.191 30 E C 1.496 178.212 176.600 0.193 0.000 0.987 30 E CA 0.881 57.344 56.400 0.105 0.000 0.799 30 E CB -0.230 29.250 29.700 -0.367 0.000 0.752 30 E HN 0.167 nan 8.360 nan 0.000 0.449 31 F N 1.293 121.343 119.950 0.167 0.000 2.171 31 F HA -0.052 4.467 4.527 -0.014 0.000 0.300 31 F C 2.612 178.536 175.800 0.208 0.000 1.090 31 F CA 0.975 59.068 58.000 0.155 0.000 1.293 31 F CB -0.361 38.679 39.000 0.066 0.000 1.013 31 F HN -0.018 nan 8.300 nan 0.000 0.486 32 R N -0.868 119.853 120.500 0.368 0.000 2.094 32 R HA -0.270 4.061 4.340 -0.014 0.000 0.239 32 R C 2.237 178.653 176.300 0.194 0.000 1.137 32 R CA 2.247 58.495 56.100 0.246 0.000 0.943 32 R CB -1.293 29.133 30.300 0.209 0.000 0.850 32 R HN 0.388 nan 8.270 nan 0.000 0.433 33 Y N 0.664 121.013 120.300 0.081 0.000 2.145 33 Y HA -0.306 4.235 4.550 -0.015 0.000 0.286 33 Y C 2.215 178.065 175.900 -0.083 0.000 1.145 33 Y CA 1.848 59.915 58.100 -0.055 0.000 1.148 33 Y CB -0.548 37.842 38.460 -0.116 0.000 0.981 33 Y HN 0.054 nan 8.280 nan 0.000 0.507 34 F N 1.503 121.385 119.950 -0.112 0.000 2.065 34 F HA -0.341 4.177 4.527 -0.015 0.000 0.298 34 F C 2.633 178.251 175.800 -0.303 0.000 1.112 34 F CA 2.552 60.427 58.000 -0.209 0.000 1.212 34 F CB -0.884 38.134 39.000 0.030 0.000 0.975 34 F HN 0.271 nan 8.300 nan 0.000 0.476 35 Q N 0.357 120.085 119.800 -0.119 0.000 2.119 35 Q HA -0.244 4.087 4.340 -0.014 0.000 0.201 35 Q C 2.490 178.277 176.000 -0.354 0.000 0.972 35 Q CA 1.605 57.263 55.803 -0.241 0.000 0.847 35 Q CB -0.322 28.427 28.738 0.019 0.000 0.903 35 Q HN 0.565 nan 8.270 nan 0.000 0.433 36 R N -0.521 119.794 120.500 -0.307 0.000 2.066 36 R HA -0.098 4.233 4.340 -0.014 0.000 0.232 36 R C 2.264 178.296 176.300 -0.447 0.000 1.131 36 R CA 1.564 57.493 56.100 -0.285 0.000 0.955 36 R CB -0.051 30.139 30.300 -0.182 0.000 0.851 36 R HN 0.270 nan 8.270 nan 0.000 0.432 37 M N 0.498 119.668 119.600 -0.716 0.000 2.086 37 M HA -0.110 4.362 4.480 -0.014 0.000 0.261 37 M C 2.410 177.937 176.300 -1.289 0.000 1.067 37 M CA 2.339 57.066 55.300 -0.954 0.000 1.116 37 M CB -1.163 30.655 32.600 -1.304 0.000 1.348 37 M HN 0.379 nan 8.290 nan 0.000 0.407 38 T N -3.451 110.205 114.554 -1.497 0.000 2.942 38 T HA -0.018 4.323 4.350 -0.014 0.000 0.265 38 T C 1.756 176.018 174.700 -0.730 0.000 1.062 38 T CA 1.586 62.733 62.100 -1.588 0.000 1.139 38 T CB -0.525 67.459 68.868 -1.473 0.000 0.883 38 T HN 0.242 nan 8.240 nan 0.000 0.468 39 T N 1.899 116.142 114.554 -0.518 0.000 2.978 39 T HA 0.104 4.446 4.350 -0.014 0.000 0.262 39 T C 0.784 175.387 174.700 -0.162 0.000 1.063 39 T CA 0.675 62.618 62.100 -0.262 0.000 1.140 39 T CB -0.330 68.423 68.868 -0.192 0.000 0.886 39 T HN 0.430 nan 8.240 nan 0.000 0.470 40 T N 2.690 117.139 114.554 -0.176 0.000 2.834 40 T HA 0.287 4.629 4.350 -0.014 0.000 0.298 40 T C -0.042 174.654 174.700 -0.007 0.000 0.966 40 T CA -0.019 62.035 62.100 -0.077 0.000 1.141 40 T CB 0.805 69.628 68.868 -0.075 0.000 0.905 40 T HN 0.058 nan 8.240 nan 0.000 0.535 41 S N 1.624 117.327 115.700 0.004 0.000 2.449 41 S HA 0.323 4.785 4.470 -0.014 0.000 0.310 41 S C 1.297 175.914 174.600 0.029 0.000 1.096 41 S CA -0.852 57.366 58.200 0.031 0.000 1.095 41 S CB 0.710 63.923 63.200 0.022 0.000 1.007 41 S HN 0.750 nan 8.310 nan 0.000 0.474 42 S N 3.300 119.026 115.700 0.042 0.000 2.607 42 S HA 0.147 4.608 4.470 -0.014 0.000 0.224 42 S C 0.253 174.869 174.600 0.025 0.000 0.969 42 S CA -0.123 58.099 58.200 0.037 0.000 0.927 42 S CB -0.247 62.982 63.200 0.048 0.000 0.772 42 S HN 0.458 nan 8.310 nan 0.000 0.533 43 V N 2.101 122.028 119.914 0.022 0.000 2.525 43 V HA 0.387 4.499 4.120 -0.014 0.000 0.299 43 V C -0.338 175.762 176.094 0.010 0.000 1.034 43 V CA -0.978 61.331 62.300 0.015 0.000 0.863 43 V CB 1.652 33.484 31.823 0.015 0.000 0.999 43 V HN 0.472 nan 8.190 nan 0.000 0.423 44 E N 4.028 124.232 120.200 0.007 0.000 2.465 44 E HA 0.370 4.712 4.350 -0.014 0.000 0.260 44 E C 1.256 177.857 176.600 0.003 0.000 0.980 44 E CA 1.250 57.653 56.400 0.004 0.000 0.927 44 E CB 0.626 30.328 29.700 0.003 0.000 0.934 44 E HN 1.192 nan 8.360 nan 0.000 0.459 45 G N 3.378 112.178 108.800 0.001 0.000 2.184 45 G HA2 -0.350 3.602 3.960 -0.014 0.000 0.264 45 G HA3 -0.350 3.602 3.960 -0.014 0.000 0.264 45 G C 0.154 175.053 174.900 -0.001 0.000 0.975 45 G CA 0.692 45.792 45.100 -0.000 0.000 0.642 45 G HN 0.575 nan 8.290 nan 0.000 0.536 46 K N 0.063 120.464 120.400 0.002 0.000 2.156 46 K HA 0.696 5.007 4.320 -0.014 0.000 0.250 46 K C 0.268 176.871 176.600 0.006 0.000 0.955 46 K CA -0.536 55.752 56.287 0.002 0.000 0.855 46 K CB 1.243 33.746 32.500 0.005 0.000 1.101 46 K HN 0.259 nan 8.250 nan 0.000 0.434 47 Q N 0.787 120.591 119.800 0.006 0.000 2.416 47 Q HA 0.361 4.693 4.340 -0.014 0.000 0.279 47 Q C -0.992 175.027 176.000 0.032 0.000 1.101 47 Q CA -1.187 54.624 55.803 0.013 0.000 0.830 47 Q CB 1.806 30.548 28.738 0.006 0.000 1.402 47 Q HN 0.463 nan 8.270 nan 0.000 0.445 48 N N 1.014 119.742 118.700 0.048 0.000 2.509 48 N HA 0.385 5.117 4.740 -0.014 0.000 0.287 48 N C -1.155 174.410 175.510 0.091 0.000 1.121 48 N CA -0.416 52.697 53.050 0.104 0.000 0.977 48 N CB 0.957 39.554 38.487 0.184 0.000 1.167 48 N HN 0.350 nan 8.380 nan 0.000 0.476 49 L N 1.674 122.962 121.223 0.107 0.000 2.307 49 L HA 0.550 4.881 4.340 -0.014 0.000 0.284 49 L C -0.678 176.276 176.870 0.140 0.000 1.023 49 L CA -0.839 54.055 54.840 0.090 0.000 0.810 49 L CB 1.416 43.488 42.059 0.023 0.000 1.231 49 L HN 0.317 nan 8.230 nan 0.000 0.423 50 V N 5.264 125.262 119.914 0.140 0.000 2.448 50 V HA 0.635 4.746 4.120 -0.014 0.000 0.295 50 V C -0.571 175.605 176.094 0.136 0.000 1.025 50 V CA -0.419 61.978 62.300 0.162 0.000 0.859 50 V CB 1.456 33.369 31.823 0.149 0.000 0.988 50 V HN 0.715 nan 8.190 nan 0.000 0.431 51 I N 7.978 128.619 120.570 0.119 0.000 2.362 51 I HA 0.566 4.728 4.170 -0.014 0.000 0.289 51 I C -0.044 176.114 176.117 0.068 0.000 0.994 51 I CA -0.493 60.851 61.300 0.072 0.000 1.158 51 I CB 1.706 39.727 38.000 0.035 0.000 1.315 51 I HN 0.852 nan 8.210 nan 0.000 0.451 52 M N 5.003 124.640 119.600 0.060 0.000 2.433 52 M HA 0.687 5.159 4.480 -0.014 0.000 0.290 52 M C -0.490 175.832 176.300 0.036 0.000 1.173 52 M CA -0.522 54.808 55.300 0.051 0.000 0.905 52 M CB 2.060 34.733 32.600 0.122 0.000 1.692 52 M HN 0.493 nan 8.290 nan 0.000 0.462 53 G N 1.734 110.546 108.800 0.019 0.000 2.651 53 G HA2 0.178 4.130 3.960 -0.014 0.000 0.260 53 G HA3 0.178 4.130 3.960 -0.014 0.000 0.260 53 G C 0.280 175.230 174.900 0.083 0.000 1.216 53 G CA -0.286 44.834 45.100 0.034 0.000 0.913 53 G HN 1.055 nan 8.290 nan 0.000 0.535 54 K N -0.401 120.063 120.400 0.107 0.000 2.148 54 K HA -0.033 4.278 4.320 -0.014 0.000 0.204 54 K C 2.033 178.819 176.600 0.311 0.000 1.050 54 K CA 1.334 57.745 56.287 0.207 0.000 0.942 54 K CB -0.088 32.545 32.500 0.222 0.000 0.724 54 K HN 0.436 nan 8.250 nan 0.000 0.446 55 K N 0.152 120.675 120.400 0.204 0.000 2.296 55 K HA -0.042 4.270 4.320 -0.014 0.000 0.200 55 K C 1.331 178.018 176.600 0.145 0.000 1.048 55 K CA 1.224 57.630 56.287 0.198 0.000 0.966 55 K CB 0.194 32.761 32.500 0.112 0.000 0.754 55 K HN 0.167 nan 8.250 nan 0.000 0.466 56 T N 0.732 115.347 114.554 0.102 0.000 2.809 56 T HA -0.147 4.194 4.350 -0.014 0.000 0.260 56 T C 1.221 175.942 174.700 0.035 0.000 1.039 56 T CA 0.901 63.031 62.100 0.049 0.000 1.141 56 T CB -0.329 68.561 68.868 0.037 0.000 0.869 56 T HN 0.464 nan 8.240 nan 0.000 0.437 57 W N 1.473 122.698 121.300 -0.126 0.000 2.321 57 W HA -0.174 4.477 4.660 -0.015 0.000 0.306 57 W C 1.238 177.539 176.519 -0.364 0.000 1.217 57 W CA 1.014 58.190 57.345 -0.281 0.000 1.257 57 W CB -0.713 28.506 29.460 -0.402 0.000 1.145 57 W HN 0.301 nan 8.180 nan 0.000 0.509 58 F N 1.439 121.375 119.950 -0.023 0.000 2.661 58 F HA -0.137 4.382 4.527 -0.014 0.000 0.298 58 F C 2.627 178.338 175.800 -0.149 0.000 1.137 58 F CA 1.456 59.402 58.000 -0.090 0.000 1.454 58 F CB -0.265 38.765 39.000 0.049 0.000 1.103 58 F HN -0.138 nan 8.300 nan 0.000 0.577 59 S N -0.613 115.063 115.700 -0.041 0.000 2.535 59 S HA 0.198 4.660 4.470 -0.014 0.000 0.214 59 S C 0.458 174.960 174.600 -0.164 0.000 0.980 59 S CA -0.196 57.958 58.200 -0.077 0.000 0.907 59 S CB -0.580 62.581 63.200 -0.064 0.000 0.790 59 S HN 0.122 nan 8.310 nan 0.000 0.510 60 I N 3.568 123.973 120.570 -0.275 0.000 2.441 60 I HA 0.312 4.473 4.170 -0.014 0.000 0.287 60 I C -2.426 173.498 176.117 -0.321 0.000 1.049 60 I CA -2.608 58.499 61.300 -0.321 0.000 1.381 60 I CB 0.472 38.221 38.000 -0.417 0.000 1.409 60 I HN -0.055 nan 8.210 nan 0.000 0.523 61 P HA -0.040 nan 4.420 nan 0.000 0.262 61 P C 0.582 177.738 177.300 -0.241 0.000 1.182 61 P CA 0.142 63.112 63.100 -0.216 0.000 0.761 61 P CB 0.623 32.204 31.700 -0.199 0.000 0.795 62 E N 3.559 123.643 120.200 -0.192 0.000 2.113 62 E HA -0.336 4.006 4.350 -0.014 0.000 0.210 62 E C 1.687 178.190 176.600 -0.163 0.000 1.040 62 E CA 2.599 58.895 56.400 -0.174 0.000 0.847 62 E CB -0.101 29.545 29.700 -0.090 0.000 0.755 62 E HN 0.493 nan 8.360 nan 0.000 0.459 63 K N -0.075 120.246 120.400 -0.132 0.000 2.209 63 K HA -0.107 4.205 4.320 -0.014 0.000 0.204 63 K C 1.232 177.760 176.600 -0.120 0.000 1.048 63 K CA 1.781 58.005 56.287 -0.105 0.000 0.940 63 K CB 0.035 32.479 32.500 -0.093 0.000 0.729 63 K HN 0.027 nan 8.250 nan 0.000 0.451 64 N N 0.427 119.026 118.700 -0.168 0.000 2.270 64 N HA 0.081 4.813 4.740 -0.014 0.000 0.198 64 N C -0.703 174.692 175.510 -0.191 0.000 1.117 64 N CA 0.072 53.023 53.050 -0.165 0.000 0.845 64 N CB 0.476 38.841 38.487 -0.203 0.000 0.980 64 N HN 0.178 nan 8.380 nan 0.000 0.486 65 R N 1.459 121.809 120.500 -0.250 0.000 2.338 65 R HA 0.349 4.681 4.340 -0.014 0.000 0.317 65 R C -2.232 174.012 176.300 -0.093 0.000 0.968 65 R CA -1.397 54.485 56.100 -0.362 0.000 0.849 65 R CB 1.520 31.376 30.300 -0.740 0.000 1.128 65 R HN 0.044 nan 8.270 nan 0.000 0.448 66 P HA 0.088 nan 4.420 nan 0.000 0.276 66 P C -0.364 176.979 177.300 0.071 0.000 1.244 66 P CA -0.402 62.806 63.100 0.179 0.000 0.801 66 P CB 0.855 32.675 31.700 0.199 0.000 1.006 67 L N 1.608 122.881 121.223 0.084 0.000 2.578 67 L HA 0.009 4.341 4.340 -0.014 0.000 0.279 67 L C 1.502 178.423 176.870 0.086 0.000 1.227 67 L CA 0.175 55.054 54.840 0.065 0.000 0.900 67 L CB -0.371 41.757 42.059 0.115 0.000 1.144 67 L HN 0.453 nan 8.230 nan 0.000 0.496 68 K N 2.447 122.874 120.400 0.045 0.000 2.218 68 K HA 0.435 4.747 4.320 -0.014 0.000 0.276 68 K C 0.794 177.408 176.600 0.023 0.000 1.022 68 K CA 0.090 56.404 56.287 0.046 0.000 0.946 68 K CB 1.274 33.789 32.500 0.024 0.000 1.000 68 K HN 0.759 nan 8.250 nan 0.000 0.468 69 G N 1.886 110.705 108.800 0.032 0.000 2.179 69 G HA2 -0.285 3.667 3.960 -0.014 0.000 0.260 69 G HA3 -0.285 3.667 3.960 -0.014 0.000 0.260 69 G C -0.212 174.695 174.900 0.011 0.000 0.977 69 G CA 0.207 45.312 45.100 0.008 0.000 0.641 69 G HN 0.654 nan 8.290 nan 0.000 0.533 70 R N -0.682 119.845 120.500 0.046 0.000 2.637 70 R HA 0.688 5.019 4.340 -0.014 0.000 0.291 70 R C -0.030 176.355 176.300 0.142 0.000 0.963 70 R CA -0.932 55.208 56.100 0.067 0.000 0.901 70 R CB 1.433 31.764 30.300 0.052 0.000 1.160 70 R HN 0.184 nan 8.270 nan 0.000 0.457 71 I N 2.523 123.171 120.570 0.131 0.000 2.337 71 I HA 0.079 4.241 4.170 -0.014 0.000 0.291 71 I C -0.016 176.296 176.117 0.325 0.000 1.046 71 I CA 0.117 61.543 61.300 0.210 0.000 1.324 71 I CB 0.558 38.628 38.000 0.116 0.000 1.409 71 I HN 0.369 nan 8.210 nan 0.000 0.494 72 N N 8.123 127.150 118.700 0.544 0.000 2.419 72 N HA 0.379 5.110 4.740 -0.014 0.000 0.264 72 N C -0.962 174.665 175.510 0.195 0.000 1.031 72 N CA -0.439 52.788 53.050 0.294 0.000 0.951 72 N CB 1.909 40.505 38.487 0.181 0.000 1.101 72 N HN 0.429 nan 8.380 nan 0.000 0.488 73 L N 3.287 124.592 121.223 0.136 0.000 2.356 73 L HA 0.488 4.820 4.340 -0.014 0.000 0.277 73 L C -0.830 176.031 176.870 -0.015 0.000 0.996 73 L CA -0.774 54.113 54.840 0.078 0.000 0.822 73 L CB 1.494 43.613 42.059 0.100 0.000 1.256 73 L HN 0.142 nan 8.230 nan 0.000 0.413 74 V N 5.177 125.019 119.914 -0.120 0.000 2.716 74 V HA 0.446 4.558 4.120 -0.014 0.000 0.304 74 V C 0.042 176.100 176.094 -0.059 0.000 1.053 74 V CA -0.643 61.574 62.300 -0.137 0.000 0.984 74 V CB 1.738 33.354 31.823 -0.345 0.000 1.021 74 V HN 0.608 nan 8.190 nan 0.000 0.467 75 L N 2.890 124.095 121.223 -0.029 0.000 2.341 75 L HA 0.798 5.130 4.340 -0.014 0.000 0.278 75 L C -0.236 176.636 176.870 0.003 0.000 1.005 75 L CA 0.011 54.847 54.840 -0.007 0.000 0.818 75 L CB 1.845 43.905 42.059 0.002 0.000 1.259 75 L HN 0.848 nan 8.230 nan 0.000 0.418 76 S N 2.086 117.789 115.700 0.006 0.000 2.606 76 S HA 0.335 4.796 4.470 -0.014 0.000 0.290 76 S C -0.246 174.363 174.600 0.014 0.000 1.103 76 S CA -0.710 57.500 58.200 0.017 0.000 0.870 76 S CB 1.348 64.560 63.200 0.020 0.000 1.077 76 S HN 0.726 nan 8.310 nan 0.000 0.448 77 R N 1.756 122.267 120.500 0.018 0.000 2.265 77 R HA 0.251 4.582 4.340 -0.014 0.000 0.194 77 R C 1.480 177.788 176.300 0.013 0.000 0.931 77 R CA 0.359 56.468 56.100 0.014 0.000 1.032 77 R CB 0.170 30.479 30.300 0.015 0.000 0.980 77 R HN 0.667 nan 8.270 nan 0.000 0.497 78 E N 1.036 121.246 120.200 0.017 0.000 2.030 78 E HA 0.019 4.360 4.350 -0.014 0.000 0.189 78 E C 0.296 176.903 176.600 0.012 0.000 0.974 78 E CA 0.335 56.744 56.400 0.015 0.000 0.807 78 E CB 0.102 29.814 29.700 0.018 0.000 0.771 78 E HN 0.125 nan 8.360 nan 0.000 0.451 79 L N 2.009 123.242 121.223 0.016 0.000 2.506 79 L HA -0.043 4.288 4.340 -0.014 0.000 0.281 79 L C 1.389 178.258 176.870 -0.002 0.000 1.228 79 L CA -0.189 54.657 54.840 0.011 0.000 0.850 79 L CB 0.295 42.363 42.059 0.015 0.000 1.110 79 L HN -0.005 nan 8.230 nan 0.000 0.496 80 K N 1.481 121.877 120.400 -0.006 0.000 2.202 80 K HA 0.068 4.380 4.320 -0.014 0.000 0.201 80 K C 0.323 176.911 176.600 -0.020 0.000 1.051 80 K CA 0.723 57.004 56.287 -0.010 0.000 0.977 80 K CB 0.180 32.675 32.500 -0.008 0.000 0.792 80 K HN 0.756 nan 8.250 nan 0.000 0.469 81 E N 0.520 120.702 120.200 -0.030 0.000 2.369 81 E HA 0.419 4.760 4.350 -0.014 0.000 0.270 81 E C -2.837 173.712 176.600 -0.085 0.000 0.909 81 E CA -2.539 53.830 56.400 -0.053 0.000 0.775 81 E CB 1.898 31.570 29.700 -0.047 0.000 1.270 81 E HN -0.291 nan 8.360 nan 0.000 0.445 82 P HA 0.095 nan 4.420 nan 0.000 0.266 82 P C -2.345 174.815 177.300 -0.233 0.000 1.195 82 P CA -0.677 62.285 63.100 -0.230 0.000 0.768 82 P CB -0.364 31.169 31.700 -0.278 0.000 0.838 83 P HA -0.015 nan 4.420 nan 0.000 0.268 83 P C -0.247 176.969 177.300 -0.139 0.000 1.208 83 P CA -0.077 62.926 63.100 -0.162 0.000 0.777 83 P CB 0.247 31.792 31.700 -0.258 0.000 0.875 84 Q N 1.093 120.921 119.800 0.048 0.000 2.269 84 Q HA 0.195 4.526 4.340 -0.014 0.000 0.300 84 Q C 0.985 177.067 176.000 0.136 0.000 1.070 84 Q CA 1.091 56.930 55.803 0.061 0.000 0.957 84 Q CB -0.642 28.158 28.738 0.103 0.000 1.131 84 Q HN 0.836 nan 8.270 nan 0.000 0.377 85 G N 2.046 110.868 108.800 0.036 0.000 2.254 85 G HA2 -0.280 3.671 3.960 -0.014 0.000 0.225 85 G HA3 -0.280 3.671 3.960 -0.014 0.000 0.225 85 G C 0.223 175.031 174.900 -0.153 0.000 1.003 85 G CA -0.038 45.117 45.100 0.091 0.000 0.622 85 G HN 1.150 nan 8.290 nan 0.000 0.507 86 A N -0.045 122.472 122.820 -0.504 0.000 2.313 86 A HA 0.670 4.981 4.320 -0.014 0.000 0.261 86 A C 1.038 178.247 177.584 -0.625 0.000 1.090 86 A CA 0.721 52.264 52.037 -0.823 0.000 0.807 86 A CB 0.206 18.551 19.000 -1.091 0.000 1.055 86 A HN 0.446 nan 8.150 nan 0.000 0.492 87 H N -0.457 118.453 119.070 -0.267 0.000 2.615 87 H HA 0.295 4.842 4.556 -0.014 0.000 0.275 87 H C -0.700 174.096 175.328 -0.887 0.000 0.981 87 H CA 0.639 56.431 56.048 -0.427 0.000 1.252 87 H CB 0.355 29.991 29.762 -0.210 0.000 1.447 87 H HN 0.556 nan 8.280 nan 0.000 0.498 88 F N 0.269 120.190 119.950 -0.048 0.000 2.626 88 F HA 0.426 4.946 4.527 -0.012 0.000 0.311 88 F C -0.852 174.877 175.800 -0.118 0.000 1.088 88 F CA -1.137 56.829 58.000 -0.056 0.000 0.949 88 F CB 2.485 41.477 39.000 -0.014 0.000 1.322 88 F HN -0.226 nan 8.300 nan 0.000 0.461 89 L N 1.316 122.589 121.223 0.084 0.000 2.431 89 L HA 0.836 5.167 4.340 -0.014 0.000 0.266 89 L C -1.087 175.808 176.870 0.042 0.000 0.978 89 L CA -0.430 54.410 54.840 0.001 0.000 0.822 89 L CB 1.871 43.897 42.059 -0.056 0.000 1.310 89 L HN 0.549 nan 8.230 nan 0.000 0.409 90 S N 2.654 118.366 115.700 0.021 0.000 2.595 90 S HA 0.577 5.039 4.470 -0.014 0.000 0.281 90 S C 0.197 174.804 174.600 0.011 0.000 1.117 90 S CA -0.612 57.600 58.200 0.021 0.000 0.873 90 S CB 2.025 65.236 63.200 0.017 0.000 1.108 90 S HN 0.716 nan 8.310 nan 0.000 0.477 91 R N -0.043 120.464 120.500 0.012 0.000 2.334 91 R HA 0.371 4.702 4.340 -0.014 0.000 0.216 91 R C 0.351 176.659 176.300 0.014 0.000 0.905 91 R CA 0.185 56.292 56.100 0.012 0.000 1.064 91 R CB -0.052 30.256 30.300 0.012 0.000 1.046 91 R HN 0.521 nan 8.270 nan 0.000 0.508 92 S N -1.315 114.394 115.700 0.014 0.000 2.588 92 S HA 0.220 4.681 4.470 -0.014 0.000 0.269 92 S C 0.072 174.680 174.600 0.014 0.000 1.157 92 S CA -0.944 57.267 58.200 0.017 0.000 0.824 92 S CB 1.102 64.315 63.200 0.022 0.000 1.126 92 S HN 0.088 nan 8.310 nan 0.000 0.464 93 L N 0.681 121.916 121.223 0.019 0.000 2.217 93 L HA 0.171 4.502 4.340 -0.014 0.000 0.211 93 L C 1.476 178.354 176.870 0.013 0.000 1.107 93 L CA 1.840 56.685 54.840 0.009 0.000 0.783 93 L CB -0.494 41.572 42.059 0.011 0.000 0.919 93 L HN 0.792 nan 8.230 nan 0.000 0.442 94 D N -0.263 120.160 120.400 0.039 0.000 2.149 94 D HA -0.140 4.491 4.640 -0.014 0.000 0.201 94 D C 1.618 177.934 176.300 0.027 0.000 0.972 94 D CA 1.038 55.071 54.000 0.055 0.000 0.835 94 D CB -0.013 40.830 40.800 0.071 0.000 0.966 94 D HN 0.397 nan 8.370 nan 0.000 0.476 95 D N 0.558 120.969 120.400 0.017 0.000 2.144 95 D HA -0.060 4.572 4.640 -0.014 0.000 0.200 95 D C 2.010 178.304 176.300 -0.010 0.000 0.978 95 D CA 0.959 54.963 54.000 0.006 0.000 0.833 95 D CB -0.157 40.649 40.800 0.010 0.000 0.961 95 D HN 0.095 nan 8.370 nan 0.000 0.470 96 A N 0.764 123.576 122.820 -0.014 0.000 1.902 96 A HA -0.124 4.188 4.320 -0.014 0.000 0.217 96 A C 2.368 179.916 177.584 -0.059 0.000 1.181 96 A CA 0.964 52.979 52.037 -0.037 0.000 0.623 96 A CB -0.714 18.271 19.000 -0.026 0.000 0.818 96 A HN 0.228 nan 8.150 nan 0.000 0.443 97 L N -0.916 120.280 121.223 -0.046 0.000 2.109 97 L HA -0.152 4.179 4.340 -0.014 0.000 0.207 97 L C 2.426 179.274 176.870 -0.036 0.000 1.086 97 L CA 1.510 56.320 54.840 -0.049 0.000 0.760 97 L CB -0.557 41.475 42.059 -0.045 0.000 0.910 97 L HN 0.332 nan 8.230 nan 0.000 0.437 98 K N 0.622 121.010 120.400 -0.021 0.000 2.057 98 K HA -0.158 4.154 4.320 -0.014 0.000 0.207 98 K C 2.115 178.692 176.600 -0.039 0.000 1.049 98 K CA 1.103 57.380 56.287 -0.017 0.000 0.931 98 K CB -0.308 32.189 32.500 -0.005 0.000 0.714 98 K HN 0.216 nan 8.250 nan 0.000 0.440 99 L N 1.620 122.806 121.223 -0.061 0.000 2.263 99 L HA -0.198 4.133 4.340 -0.014 0.000 0.216 99 L C 1.572 178.364 176.870 -0.129 0.000 1.111 99 L CA 1.354 56.133 54.840 -0.101 0.000 0.773 99 L CB -0.460 41.519 42.059 -0.134 0.000 0.906 99 L HN 0.306 nan 8.230 nan 0.000 0.439 100 T N -1.286 113.202 114.554 -0.110 0.000 2.951 100 T HA -0.087 4.255 4.350 -0.014 0.000 0.268 100 T C 1.528 176.189 174.700 -0.065 0.000 1.073 100 T CA 0.790 62.831 62.100 -0.098 0.000 1.134 100 T CB -0.049 68.771 68.868 -0.080 0.000 0.884 100 T HN 0.327 nan 8.240 nan 0.000 0.479 101 E N 1.102 121.272 120.200 -0.050 0.000 2.442 101 E HA 0.084 4.425 4.350 -0.014 0.000 0.195 101 E C 0.635 177.217 176.600 -0.030 0.000 1.030 101 E CA 0.277 56.658 56.400 -0.031 0.000 0.869 101 E CB 0.025 29.714 29.700 -0.018 0.000 0.857 101 E HN 0.539 nan 8.360 nan 0.000 0.505 102 Q N 1.340 121.114 119.800 -0.042 0.000 2.327 102 Q HA 0.084 4.415 4.340 -0.014 0.000 0.254 102 Q C -1.556 174.426 176.000 -0.031 0.000 0.952 102 Q CA -1.688 54.095 55.803 -0.032 0.000 0.884 102 Q CB 0.493 29.210 28.738 -0.034 0.000 1.224 102 Q HN -0.030 nan 8.270 nan 0.000 0.422 103 P HA -0.196 nan 4.420 nan 0.000 0.220 103 P C 0.533 177.826 177.300 -0.012 0.000 1.148 103 P CA 1.276 64.369 63.100 -0.013 0.000 0.803 103 P CB 0.326 32.023 31.700 -0.005 0.000 0.782 104 E N 0.821 121.016 120.200 -0.009 0.000 2.035 104 E HA -0.180 4.161 4.350 -0.014 0.000 0.204 104 E C 2.158 178.748 176.600 -0.016 0.000 1.025 104 E CA 1.126 57.528 56.400 0.003 0.000 0.835 104 E CB -1.126 28.591 29.700 0.028 0.000 0.764 104 E HN 0.266 nan 8.360 nan 0.000 0.457 105 L N 0.375 121.564 121.223 -0.057 0.000 2.375 105 L HA 0.131 4.463 4.340 -0.014 0.000 0.215 105 L C 2.554 179.386 176.870 -0.064 0.000 1.108 105 L CA 0.347 55.135 54.840 -0.088 0.000 0.830 105 L CB -0.253 41.694 42.059 -0.187 0.000 0.959 105 L HN 0.187 nan 8.230 nan 0.000 0.457 106 A N 1.563 124.354 122.820 -0.049 0.000 2.139 106 A HA -0.221 4.090 4.320 -0.014 0.000 0.221 106 A C 1.554 179.123 177.584 -0.025 0.000 1.159 106 A CA 2.165 54.181 52.037 -0.036 0.000 0.662 106 A CB -0.587 18.398 19.000 -0.025 0.000 0.796 106 A HN 0.696 nan 8.150 nan 0.000 0.463 107 N N -1.999 116.688 118.700 -0.021 0.000 2.159 107 N HA 0.110 4.841 4.740 -0.014 0.000 0.217 107 N C 0.840 176.342 175.510 -0.013 0.000 1.223 107 N CA 0.392 53.434 53.050 -0.014 0.000 0.896 107 N CB 0.066 38.548 38.487 -0.009 0.000 1.064 107 N HN 0.422 nan 8.380 nan 0.000 0.518 108 K N -0.063 120.326 120.400 -0.018 0.000 2.308 108 K HA 0.251 4.563 4.320 -0.014 0.000 0.197 108 K C -0.215 176.375 176.600 -0.016 0.000 1.049 108 K CA 0.287 56.565 56.287 -0.016 0.000 0.991 108 K CB 0.916 33.405 32.500 -0.018 0.000 0.836 108 K HN -0.059 nan 8.250 nan 0.000 0.500 109 V N 2.267 122.167 119.914 -0.023 0.000 2.427 109 V HA 0.020 4.131 4.120 -0.014 0.000 0.286 109 V C 0.317 176.405 176.094 -0.010 0.000 1.034 109 V CA -0.258 62.030 62.300 -0.019 0.000 0.893 109 V CB 1.460 33.258 31.823 -0.041 0.000 0.982 109 V HN 0.156 nan 8.190 nan 0.000 0.452 110 D N 4.365 124.768 120.400 0.005 0.000 2.589 110 D HA 0.189 4.821 4.640 -0.014 0.000 0.262 110 D C 0.618 176.917 176.300 -0.001 0.000 1.410 110 D CA 0.702 54.708 54.000 0.010 0.000 1.044 110 D CB 0.257 41.072 40.800 0.025 0.000 1.016 110 D HN 0.443 nan 8.370 nan 0.000 0.349 111 M N 0.864 120.470 119.600 0.010 0.000 2.444 111 M HA 0.399 4.870 4.480 -0.014 0.000 0.319 111 M C -0.300 175.964 176.300 -0.061 0.000 1.183 111 M CA -1.244 54.016 55.300 -0.066 0.000 1.032 111 M CB 2.598 35.116 32.600 -0.137 0.000 1.569 111 M HN 0.021 nan 8.290 nan 0.000 0.468 112 V N 0.907 120.721 119.914 -0.167 0.000 2.495 112 V HA 0.595 4.706 4.120 -0.014 0.000 0.298 112 V C -2.241 173.737 176.094 -0.193 0.000 1.031 112 V CA -0.319 61.928 62.300 -0.088 0.000 0.871 112 V CB 1.312 33.096 31.823 -0.066 0.000 0.988 112 V HN 0.887 nan 8.190 nan 0.000 0.432 113 W N 5.405 126.680 121.300 -0.043 0.000 2.471 113 W HA 0.691 5.345 4.660 -0.009 0.000 0.318 113 W C -0.296 176.232 176.519 0.014 0.000 1.034 113 W CA -0.617 56.706 57.345 -0.038 0.000 1.224 113 W CB 1.803 31.192 29.460 -0.117 0.000 1.335 113 W HN 0.478 nan 8.180 nan 0.000 0.452 114 I N 4.627 125.352 120.570 0.259 0.000 2.312 114 I HA 0.068 4.229 4.170 -0.014 0.000 0.291 114 I C 1.007 177.292 176.117 0.280 0.000 1.031 114 I CA -0.270 61.144 61.300 0.191 0.000 1.293 114 I CB 0.953 39.046 38.000 0.155 0.000 1.403 114 I HN 0.451 nan 8.210 nan 0.000 0.484 115 V N 3.411 123.434 119.914 0.182 0.000 3.427 115 V HA 0.719 4.831 4.120 -0.014 0.000 0.305 115 V C 0.604 176.715 176.094 0.027 0.000 1.412 115 V CA 0.431 62.895 62.300 0.273 0.000 1.086 115 V CB -0.563 31.511 31.823 0.417 0.000 0.964 115 V HN 0.998 nan 8.190 nan 0.000 0.439 116 G N -0.617 107.942 108.800 -0.401 0.000 2.498 116 G HA2 0.316 4.268 3.960 -0.014 0.000 0.651 116 G HA3 0.316 4.268 3.960 -0.014 0.000 0.651 116 G C 0.121 174.841 174.900 -0.301 0.000 1.284 116 G CA -0.203 44.416 45.100 -0.802 0.000 0.950 116 G HN 1.233 nan 8.290 nan 0.000 0.511 117 G N -1.098 107.578 108.800 -0.208 0.000 2.546 117 G HA2 0.561 4.513 3.960 -0.014 0.000 0.239 117 G HA3 0.561 4.513 3.960 -0.014 0.000 0.239 117 G C 1.660 176.496 174.900 -0.107 0.000 1.476 117 G CA 1.265 46.276 45.100 -0.147 0.000 1.064 117 G HN 1.640 nan 8.290 nan 0.000 0.561 118 S N 0.281 116.080 115.700 0.165 0.000 2.378 118 S HA -0.257 4.205 4.470 -0.014 0.000 0.229 118 S C 2.731 177.413 174.600 0.136 0.000 1.052 118 S CA 2.388 60.734 58.200 0.244 0.000 1.084 118 S CB -0.746 62.555 63.200 0.169 0.000 0.950 118 S HN 0.726 nan 8.310 nan 0.000 0.440 119 S N 1.573 117.315 115.700 0.070 0.000 2.382 119 S HA -0.059 4.402 4.470 -0.014 0.000 0.228 119 S C 1.923 176.544 174.600 0.035 0.000 1.027 119 S CA 1.259 59.487 58.200 0.047 0.000 0.991 119 S CB -0.820 62.402 63.200 0.037 0.000 0.823 119 S HN 0.348 nan 8.310 nan 0.000 0.469 120 V N 0.409 120.321 119.914 -0.003 0.000 2.548 120 V HA -0.101 4.010 4.120 -0.014 0.000 0.249 120 V C 2.115 178.213 176.094 0.006 0.000 1.055 120 V CA 1.388 63.666 62.300 -0.037 0.000 1.065 120 V CB -1.049 30.702 31.823 -0.119 0.000 0.681 120 V HN 0.481 nan 8.190 nan 0.000 0.462 121 Y N 0.318 120.656 120.300 0.063 0.000 2.184 121 Y HA -0.159 4.381 4.550 -0.016 0.000 0.290 121 Y C 2.677 178.567 175.900 -0.016 0.000 1.129 121 Y CA 1.651 59.788 58.100 0.061 0.000 1.144 121 Y CB -0.119 38.391 38.460 0.083 0.000 0.995 121 Y HN 0.063 nan 8.280 nan 0.000 0.513 122 K N 0.322 120.794 120.400 0.119 0.000 2.074 122 K HA -0.300 4.012 4.320 -0.014 0.000 0.209 122 K C 1.929 178.563 176.600 0.057 0.000 1.048 122 K CA 2.097 58.401 56.287 0.028 0.000 0.926 122 K CB -0.067 32.442 32.500 0.015 0.000 0.713 122 K HN 0.197 nan 8.250 nan 0.000 0.444 123 E N -0.157 120.087 120.200 0.073 0.000 2.076 123 E HA -0.029 4.313 4.350 -0.014 0.000 0.190 123 E C 1.615 178.288 176.600 0.121 0.000 0.979 123 E CA 1.161 57.611 56.400 0.083 0.000 0.807 123 E CB -0.082 29.659 29.700 0.069 0.000 0.761 123 E HN 0.333 nan 8.360 nan 0.000 0.454 124 A N 0.523 123.413 122.820 0.117 0.000 1.877 124 A HA -0.189 4.123 4.320 -0.014 0.000 0.216 124 A C 2.266 179.955 177.584 0.176 0.000 1.186 124 A CA 1.917 54.024 52.037 0.116 0.000 0.620 124 A CB -0.696 18.360 19.000 0.093 0.000 0.822 124 A HN 0.426 nan 8.150 nan 0.000 0.443 125 M N 0.182 119.886 119.600 0.174 0.000 2.260 125 M HA -0.154 4.317 4.480 -0.014 0.000 0.261 125 M C 0.491 176.927 176.300 0.227 0.000 1.066 125 M CA 1.761 57.178 55.300 0.194 0.000 1.082 125 M CB -0.233 32.415 32.600 0.079 0.000 1.388 125 M HN 0.424 nan 8.290 nan 0.000 0.419 126 N N -1.658 117.142 118.700 0.168 0.000 2.205 126 N HA 0.010 4.742 4.740 -0.014 0.000 0.201 126 N C -0.207 175.375 175.510 0.119 0.000 1.128 126 N CA 0.028 53.155 53.050 0.128 0.000 0.867 126 N CB -0.395 38.141 38.487 0.081 0.000 0.996 126 N HN 0.470 nan 8.380 nan 0.000 0.503 127 H N 3.595 122.699 119.070 0.056 0.000 3.034 127 H HA 0.038 4.592 4.556 -0.003 0.000 0.324 127 H C -1.988 173.356 175.328 0.025 0.000 1.015 127 H CA -0.753 55.318 56.048 0.038 0.000 1.429 127 H CB 0.819 30.606 29.762 0.041 0.000 1.429 127 H HN 0.032 nan 8.280 nan 0.000 0.585 128 P HA 0.103 nan 4.420 nan 0.000 0.265 128 P C 0.263 177.520 177.300 -0.072 0.000 1.187 128 P CA 0.519 63.508 63.100 -0.185 0.000 0.766 128 P CB 0.781 32.333 31.700 -0.247 0.000 0.820 129 G N 0.849 109.652 108.800 0.005 0.000 2.384 129 G HA2 -0.082 3.870 3.960 -0.014 0.000 0.668 129 G HA3 -0.082 3.870 3.960 -0.014 0.000 0.668 129 G C -1.522 173.441 174.900 0.104 0.000 1.280 129 G CA -0.709 44.440 45.100 0.082 0.000 0.992 129 G HN 0.860 nan 8.290 nan 0.000 0.512 130 H N -0.682 118.416 119.070 0.046 0.000 2.580 130 H HA 0.815 5.359 4.556 -0.020 0.000 0.322 130 H C -0.126 175.235 175.328 0.056 0.000 1.082 130 H CA 0.173 56.240 56.048 0.031 0.000 1.383 130 H CB 1.200 30.975 29.762 0.022 0.000 1.450 130 H HN 0.882 nan 8.280 nan 0.000 0.505 131 L N 3.794 124.673 121.223 -0.573 0.000 2.540 131 L HA 0.502 4.834 4.340 -0.014 0.000 0.256 131 L C -1.693 175.035 176.870 -0.236 0.000 1.001 131 L CA -0.642 54.032 54.840 -0.278 0.000 0.843 131 L CB 1.916 43.970 42.059 -0.008 0.000 1.436 131 L HN 0.684 nan 8.230 nan 0.000 0.410 132 K N 2.833 123.198 120.400 -0.059 0.000 2.464 132 K HA 0.669 4.981 4.320 -0.014 0.000 0.253 132 K C -1.888 174.797 176.600 0.141 0.000 0.933 132 K CA -0.820 55.474 56.287 0.011 0.000 0.801 132 K CB 2.314 34.780 32.500 -0.057 0.000 1.271 132 K HN 0.239 nan 8.250 nan 0.000 0.430 133 L N 3.186 124.479 121.223 0.117 0.000 2.319 133 L HA 0.438 4.770 4.340 -0.014 0.000 0.281 133 L C -1.186 175.783 176.870 0.166 0.000 1.005 133 L CA -0.381 54.563 54.840 0.174 0.000 0.828 133 L CB 0.616 42.672 42.059 -0.004 0.000 1.227 133 L HN 0.477 nan 8.230 nan 0.000 0.415 134 F N 3.861 123.914 119.950 0.171 0.000 2.350 134 F HA 0.474 4.992 4.527 -0.015 0.000 0.365 134 F C 0.281 176.201 175.800 0.200 0.000 1.122 134 F CA -0.870 57.263 58.000 0.222 0.000 1.139 134 F CB 0.975 40.152 39.000 0.295 0.000 1.220 134 F HN 0.040 nan 8.300 nan 0.000 0.499 135 V N 2.204 122.295 119.914 0.296 0.000 2.398 135 V HA 0.407 4.518 4.120 -0.014 0.000 0.286 135 V C 0.116 176.328 176.094 0.197 0.000 1.026 135 V CA -0.803 61.581 62.300 0.139 0.000 0.868 135 V CB 1.439 33.310 31.823 0.080 0.000 0.982 135 V HN 0.659 nan 8.190 nan 0.000 0.443 136 T N 5.570 120.215 114.554 0.152 0.000 2.743 136 T HA 0.361 4.703 4.350 -0.014 0.000 0.293 136 T C 0.195 174.853 174.700 -0.070 0.000 0.945 136 T CA -0.509 61.655 62.100 0.106 0.000 1.030 136 T CB 0.380 69.294 68.868 0.078 0.000 0.912 136 T HN 0.436 nan 8.240 nan 0.000 0.483 137 R N 3.609 124.059 120.500 -0.084 0.000 2.230 137 R HA 0.314 4.645 4.340 -0.014 0.000 0.337 137 R C -0.156 176.058 176.300 -0.143 0.000 1.063 137 R CA -0.482 55.559 56.100 -0.098 0.000 0.935 137 R CB 0.525 30.797 30.300 -0.046 0.000 1.121 137 R HN 0.575 nan 8.270 nan 0.000 0.486 138 I N 4.592 125.013 120.570 -0.249 0.000 2.396 138 I HA 0.082 4.244 4.170 -0.014 0.000 0.289 138 I C 1.389 177.434 176.117 -0.120 0.000 1.056 138 I CA -0.138 60.973 61.300 -0.314 0.000 1.365 138 I CB 1.061 38.578 38.000 -0.805 0.000 1.407 138 I HN 0.467 nan 8.210 nan 0.000 0.509 139 M N 6.440 126.005 119.600 -0.058 0.000 2.781 139 M HA 0.018 4.490 4.480 -0.014 0.000 0.208 139 M C 0.217 176.494 176.300 -0.038 0.000 1.231 139 M CA 0.492 55.768 55.300 -0.040 0.000 1.029 139 M CB -0.309 32.262 32.600 -0.048 0.000 1.753 139 M HN 0.601 nan 8.290 nan 0.000 0.448 140 Q N -2.659 117.117 119.800 -0.040 0.000 2.693 140 Q HA 0.491 4.823 4.340 -0.014 0.000 0.306 140 Q C -1.506 174.401 176.000 -0.154 0.000 0.969 140 Q CA -1.308 54.402 55.803 -0.155 0.000 0.757 140 Q CB 1.102 29.656 28.738 -0.306 0.000 1.494 140 Q HN -0.109 nan 8.270 nan 0.000 0.459 141 D N 0.123 120.371 120.400 -0.254 0.000 2.177 141 D HA 0.566 5.198 4.640 -0.014 0.000 0.247 141 D C -1.388 174.742 176.300 -0.283 0.000 1.063 141 D CA 0.087 54.019 54.000 -0.114 0.000 0.867 141 D CB 0.794 41.569 40.800 -0.043 0.000 1.168 141 D HN 0.267 nan 8.370 nan 0.000 0.445 142 F N 0.393 120.426 119.950 0.138 0.000 2.561 142 F HA 0.177 4.695 4.527 -0.015 0.000 0.313 142 F C 0.691 176.561 175.800 0.117 0.000 1.126 142 F CA -0.986 57.102 58.000 0.148 0.000 0.918 142 F CB 1.624 40.774 39.000 0.250 0.000 1.199 142 F HN 0.110 nan 8.300 nan 0.000 0.444 143 E N 2.392 122.748 120.200 0.260 0.000 2.417 143 E HA 0.311 4.653 4.350 -0.014 0.000 0.261 143 E C -0.786 175.885 176.600 0.119 0.000 1.000 143 E CA 0.267 56.765 56.400 0.163 0.000 0.919 143 E CB 0.628 30.397 29.700 0.115 0.000 0.955 143 E HN 0.700 nan 8.360 nan 0.000 0.455 144 S N 2.914 118.659 115.700 0.075 0.000 2.704 144 S HA 0.278 4.739 4.470 -0.014 0.000 0.296 144 S C -0.334 174.188 174.600 -0.131 0.000 1.138 144 S CA -0.780 57.358 58.200 -0.103 0.000 0.875 144 S CB 1.349 64.360 63.200 -0.315 0.000 1.151 144 S HN 0.705 nan 8.310 nan 0.000 0.500 145 D N -0.772 119.465 120.400 -0.271 0.000 2.510 145 D HA 0.121 4.753 4.640 -0.014 0.000 0.234 145 D C 0.239 176.383 176.300 -0.260 0.000 1.178 145 D CA 0.246 54.157 54.000 -0.150 0.000 0.816 145 D CB 0.163 40.927 40.800 -0.060 0.000 1.143 145 D HN 0.594 nan 8.370 nan 0.000 0.526 146 T N -1.625 112.584 114.554 -0.576 0.000 2.916 146 T HA 0.662 5.003 4.350 -0.014 0.000 0.298 146 T C -1.308 172.915 174.700 -0.795 0.000 1.031 146 T CA -0.708 61.145 62.100 -0.412 0.000 0.993 146 T CB 1.281 70.070 68.868 -0.131 0.000 1.045 146 T HN -0.084 nan 8.240 nan 0.000 0.454 147 F N 1.799 121.821 119.950 0.120 0.000 2.598 147 F HA 0.713 5.231 4.527 -0.015 0.000 0.327 147 F C -0.314 175.606 175.800 0.199 0.000 1.057 147 F CA -1.505 56.587 58.000 0.154 0.000 0.957 147 F CB 1.526 40.587 39.000 0.102 0.000 1.278 147 F HN 0.629 nan 8.300 nan 0.000 0.484 148 F N 3.944 124.045 119.950 0.252 0.000 2.410 148 F HA 0.519 5.038 4.527 -0.013 0.000 0.348 148 F C -2.155 173.702 175.800 0.095 0.000 1.106 148 F CA -2.930 55.135 58.000 0.109 0.000 1.163 148 F CB 0.472 39.473 39.000 0.003 0.000 1.129 148 F HN 0.165 nan 8.300 nan 0.000 0.516 149 P HA 0.054 nan 4.420 nan 0.000 0.271 149 P C -1.161 175.914 177.300 -0.376 0.000 1.233 149 P CA -0.334 62.522 63.100 -0.406 0.000 0.789 149 P CB 0.294 31.759 31.700 -0.393 0.000 0.951 150 E N 0.994 121.089 120.200 -0.176 0.000 2.373 150 E HA 0.250 4.591 4.350 -0.014 0.000 0.263 150 E C -0.511 176.005 176.600 -0.141 0.000 1.073 150 E CA -0.545 55.794 56.400 -0.101 0.000 0.894 150 E CB 0.348 30.020 29.700 -0.046 0.000 1.008 150 E HN 0.271 nan 8.360 nan 0.000 0.420 151 I N 1.931 122.432 120.570 -0.115 0.000 2.342 151 I HA 0.085 4.246 4.170 -0.014 0.000 0.291 151 I C -0.111 175.987 176.117 -0.031 0.000 1.010 151 I CA -0.705 60.483 61.300 -0.186 0.000 1.308 151 I CB 0.831 38.610 38.000 -0.369 0.000 1.400 151 I HN 0.590 nan 8.210 nan 0.000 0.488 152 D N 6.884 127.333 120.400 0.080 0.000 2.393 152 D HA 0.161 4.793 4.640 -0.014 0.000 0.232 152 D C 0.836 177.267 176.300 0.219 0.000 1.192 152 D CA -0.126 53.958 54.000 0.140 0.000 0.882 152 D CB 0.923 41.803 40.800 0.134 0.000 1.038 152 D HN 0.453 nan 8.370 nan 0.000 0.499 153 L N 2.996 124.307 121.223 0.147 0.000 2.465 153 L HA -0.030 4.302 4.340 -0.014 0.000 0.224 153 L C 1.591 178.538 176.870 0.129 0.000 1.145 153 L CA 0.724 55.662 54.840 0.163 0.000 0.834 153 L CB -0.057 42.078 42.059 0.126 0.000 0.944 153 L HN 0.527 nan 8.230 nan 0.000 0.451 154 E N -0.056 120.201 120.200 0.096 0.000 2.371 154 E HA -0.110 4.232 4.350 -0.014 0.000 0.194 154 E C 1.522 178.148 176.600 0.042 0.000 1.012 154 E CA 0.574 57.011 56.400 0.060 0.000 0.860 154 E CB 0.365 30.090 29.700 0.041 0.000 0.811 154 E HN 0.495 nan 8.360 nan 0.000 0.502 155 K N -0.415 120.011 120.400 0.042 0.000 2.344 155 K HA 0.112 4.424 4.320 -0.014 0.000 0.200 155 K C 0.039 176.553 176.600 -0.144 0.000 1.132 155 K CA 0.123 56.367 56.287 -0.073 0.000 0.935 155 K CB 0.538 32.959 32.500 -0.132 0.000 1.089 155 K HN -0.046 nan 8.250 nan 0.000 0.496 156 Y N 2.486 122.830 120.300 0.072 0.000 2.404 156 Y HA 0.187 4.737 4.550 -0.000 0.000 0.344 156 Y C -0.119 175.901 175.900 0.199 0.000 0.970 156 Y CA -0.643 57.532 58.100 0.126 0.000 1.180 156 Y CB 0.838 39.361 38.460 0.104 0.000 1.138 156 Y HN -0.314 nan 8.280 nan 0.000 0.510 157 K N 3.758 124.338 120.400 0.300 0.000 2.172 157 K HA 0.275 4.587 4.320 -0.014 0.000 0.276 157 K C -0.902 175.756 176.600 0.095 0.000 1.013 157 K CA -1.034 55.366 56.287 0.189 0.000 0.913 157 K CB 2.119 34.674 32.500 0.092 0.000 1.055 157 K HN 0.446 nan 8.250 nan 0.000 0.461 158 L N 4.471 125.651 121.223 -0.071 0.000 2.319 158 L HA 0.217 4.548 4.340 -0.014 0.000 0.280 158 L C -0.435 176.303 176.870 -0.220 0.000 1.099 158 L CA -0.078 54.506 54.840 -0.427 0.000 0.828 158 L CB 0.179 42.014 42.059 -0.373 0.000 1.150 158 L HN 0.445 nan 8.230 nan 0.000 0.442 159 L N 7.325 128.426 121.223 -0.204 0.000 2.371 159 L HA 0.257 4.589 4.340 -0.014 0.000 0.272 159 L C -1.166 175.667 176.870 -0.061 0.000 1.124 159 L CA -1.437 53.357 54.840 -0.076 0.000 0.816 159 L CB 0.292 42.329 42.059 -0.037 0.000 1.129 159 L HN 0.535 nan 8.230 nan 0.000 0.448 160 P HA -0.073 nan 4.420 nan 0.000 0.226 160 P C -0.327 176.980 177.300 0.012 0.000 1.153 160 P CA 0.817 63.911 63.100 -0.010 0.000 0.777 160 P CB 0.321 32.022 31.700 0.001 0.000 0.794 161 E N -2.970 117.253 120.200 0.039 0.000 2.427 161 E HA 0.301 4.642 4.350 -0.014 0.000 0.279 161 E C -1.849 174.855 176.600 0.173 0.000 1.120 161 E CA -0.889 55.559 56.400 0.081 0.000 0.869 161 E CB 0.794 30.525 29.700 0.051 0.000 1.393 161 E HN -0.172 nan 8.360 nan 0.000 0.443 162 Y N 0.628 120.942 120.300 0.024 0.000 2.357 162 Y HA 0.304 4.845 4.550 -0.014 0.000 0.319 162 Y C -2.677 173.272 175.900 0.081 0.000 1.225 162 Y CA -1.473 56.657 58.100 0.050 0.000 1.095 162 Y CB 1.932 40.421 38.460 0.049 0.000 1.302 162 Y HN 0.416 nan 8.280 nan 0.000 0.429 163 P HA 0.220 nan 4.420 nan 0.000 0.260 163 P C 0.647 177.946 177.300 -0.001 0.000 1.185 163 P CA 1.787 64.773 63.100 -0.189 0.000 0.763 163 P CB 0.459 31.984 31.700 -0.292 0.000 0.776 164 G N 1.664 110.517 108.800 0.088 0.000 2.132 164 G HA2 -0.156 3.796 3.960 -0.014 0.000 0.234 164 G HA3 -0.156 3.796 3.960 -0.014 0.000 0.234 164 G C -0.235 174.786 174.900 0.203 0.000 0.989 164 G CA -0.212 44.968 45.100 0.133 0.000 0.676 164 G HN 0.558 nan 8.290 nan 0.000 0.522 165 V N 1.337 121.388 119.914 0.228 0.000 2.409 165 V HA 0.537 4.649 4.120 -0.014 0.000 0.290 165 V C 0.521 176.711 176.094 0.160 0.000 1.017 165 V CA -1.030 61.402 62.300 0.220 0.000 0.841 165 V CB 1.522 33.572 31.823 0.378 0.000 1.003 165 V HN 0.284 nan 8.190 nan 0.000 0.426 166 L N 3.684 124.988 121.223 0.135 0.000 2.540 166 L HA 0.095 4.427 4.340 -0.014 0.000 0.276 166 L C 1.442 178.413 176.870 0.168 0.000 1.212 166 L CA 1.051 55.981 54.840 0.151 0.000 0.893 166 L CB 0.923 43.091 42.059 0.181 0.000 1.138 166 L HN 0.702 nan 8.230 nan 0.000 0.491 167 S N 0.239 115.992 115.700 0.088 0.000 2.556 167 S HA 0.059 4.520 4.470 -0.014 0.000 0.216 167 S C 0.128 174.727 174.600 -0.001 0.000 0.970 167 S CA -0.279 57.953 58.200 0.052 0.000 0.912 167 S CB -0.293 62.931 63.200 0.041 0.000 0.790 167 S HN 0.819 nan 8.310 nan 0.000 0.504 168 D N 0.770 121.160 120.400 -0.017 0.000 2.228 168 D HA 0.279 4.911 4.640 -0.014 0.000 0.247 168 D C -0.158 176.049 176.300 -0.155 0.000 0.995 168 D CA -0.642 53.316 54.000 -0.071 0.000 0.903 168 D CB 1.354 42.122 40.800 -0.053 0.000 1.205 168 D HN -0.168 nan 8.370 nan 0.000 0.459 169 V N 1.710 121.517 119.914 -0.178 0.000 2.584 169 V HA -0.071 4.040 4.120 -0.014 0.000 0.303 169 V C 0.620 176.503 176.094 -0.351 0.000 1.035 169 V CA 0.217 62.354 62.300 -0.271 0.000 1.172 169 V CB -0.027 31.677 31.823 -0.197 0.000 0.896 169 V HN 0.467 nan 8.190 nan 0.000 0.486 170 Q N 3.621 123.043 119.800 -0.629 0.000 2.204 170 Q HA 0.656 4.988 4.340 -0.014 0.000 0.254 170 Q C -0.207 175.391 176.000 -0.670 0.000 0.981 170 Q CA -0.559 54.795 55.803 -0.749 0.000 0.897 170 Q CB 2.241 30.280 28.738 -1.164 0.000 1.273 170 Q HN 0.946 nan 8.270 nan 0.000 0.464 171 E N 0.332 120.305 120.200 -0.379 0.000 2.307 171 E HA 0.359 4.701 4.350 -0.014 0.000 0.280 171 E C -1.656 174.943 176.600 -0.002 0.000 0.900 171 E CA -0.363 55.951 56.400 -0.144 0.000 0.790 171 E CB 1.535 31.178 29.700 -0.095 0.000 1.261 171 E HN 0.577 nan 8.360 nan 0.000 0.405 172 E N 4.593 124.866 120.200 0.122 0.000 2.308 172 E HA 0.296 4.637 4.350 -0.014 0.000 0.275 172 E C -0.802 175.861 176.600 0.105 0.000 0.890 172 E CA -0.603 55.870 56.400 0.122 0.000 0.754 172 E CB 1.149 30.961 29.700 0.187 0.000 1.207 172 E HN 0.636 nan 8.360 nan 0.000 0.426 173 K N 2.432 122.880 120.400 0.079 0.000 3.209 173 K HA -0.249 4.063 4.320 -0.014 0.000 0.289 173 K C 0.646 177.291 176.600 0.075 0.000 1.191 173 K CA 0.761 57.094 56.287 0.076 0.000 0.851 173 K CB -1.799 30.753 32.500 0.087 0.000 1.242 173 K HN 1.094 nan 8.250 nan 0.000 0.480 174 G N 0.137 108.973 108.800 0.060 0.000 2.143 174 G HA2 -0.292 3.660 3.960 -0.014 0.000 0.249 174 G HA3 -0.292 3.660 3.960 -0.014 0.000 0.249 174 G C 0.076 175.010 174.900 0.057 0.000 0.981 174 G CA 0.391 45.519 45.100 0.046 0.000 0.665 174 G HN 0.374 nan 8.290 nan 0.000 0.528 175 I N 1.077 121.701 120.570 0.089 0.000 2.382 175 I HA 0.330 4.492 4.170 -0.014 0.000 0.286 175 I C 0.362 176.557 176.117 0.130 0.000 1.002 175 I CA -0.741 60.627 61.300 0.114 0.000 1.135 175 I CB 1.379 39.480 38.000 0.167 0.000 1.288 175 I HN -0.091 nan 8.210 nan 0.000 0.448 176 K N 6.762 127.196 120.400 0.058 0.000 2.118 176 K HA 0.576 4.888 4.320 -0.014 0.000 0.267 176 K C -1.238 175.376 176.600 0.022 0.000 0.991 176 K CA -0.533 55.733 56.287 -0.035 0.000 0.916 176 K CB 1.665 34.118 32.500 -0.079 0.000 1.041 176 K HN 0.534 nan 8.250 nan 0.000 0.455 177 Y N -1.248 118.899 120.300 -0.254 0.000 2.677 177 Y HA 0.439 4.981 4.550 -0.015 0.000 0.334 177 Y C -1.431 174.210 175.900 -0.433 0.000 1.196 177 Y CA -1.444 56.449 58.100 -0.346 0.000 1.059 177 Y CB 1.228 39.428 38.460 -0.434 0.000 1.315 177 Y HN 0.471 nan 8.280 nan 0.000 0.455 178 K N 1.360 121.571 120.400 -0.316 0.000 2.477 178 K HA 0.623 4.935 4.320 -0.014 0.000 0.255 178 K C -2.098 174.297 176.600 -0.342 0.000 0.952 178 K CA -0.693 55.354 56.287 -0.401 0.000 0.826 178 K CB 2.528 34.900 32.500 -0.212 0.000 1.331 178 K HN 0.675 nan 8.250 nan 0.000 0.437 179 F N 1.115 121.028 119.950 -0.061 0.000 2.408 179 F HA 0.393 4.911 4.527 -0.015 0.000 0.344 179 F C 0.176 175.969 175.800 -0.013 0.000 1.112 179 F CA -0.503 57.466 58.000 -0.051 0.000 1.096 179 F CB 1.656 40.550 39.000 -0.176 0.000 1.129 179 F HN 0.455 nan 8.300 nan 0.000 0.486 180 E N 1.434 121.766 120.200 0.219 0.000 2.393 180 E HA 0.713 5.054 4.350 -0.014 0.000 0.273 180 E C -1.626 174.981 176.600 0.012 0.000 0.918 180 E CA -1.154 55.279 56.400 0.055 0.000 0.773 180 E CB 3.208 32.914 29.700 0.011 0.000 1.275 180 E HN 0.263 nan 8.360 nan 0.000 0.451 181 V N 1.896 121.677 119.914 -0.223 0.000 2.569 181 V HA 0.349 4.460 4.120 -0.014 0.000 0.301 181 V C -1.466 174.386 176.094 -0.403 0.000 1.044 181 V CA -0.918 61.142 62.300 -0.399 0.000 0.874 181 V CB 0.485 31.910 31.823 -0.663 0.000 1.002 181 V HN 0.553 nan 8.190 nan 0.000 0.424 182 Y N 2.009 122.196 120.300 -0.190 0.000 2.457 182 Y HA 0.727 5.268 4.550 -0.016 0.000 0.333 182 Y C 0.298 176.205 175.900 0.012 0.000 1.119 182 Y CA -1.028 57.059 58.100 -0.022 0.000 1.143 182 Y CB 1.734 40.238 38.460 0.073 0.000 1.230 182 Y HN 0.739 nan 8.280 nan 0.000 0.469 183 E N 2.292 122.632 120.200 0.233 0.000 2.288 183 E HA 0.511 4.853 4.350 -0.014 0.000 0.268 183 E C -1.568 175.095 176.600 0.105 0.000 0.885 183 E CA -0.972 55.505 56.400 0.130 0.000 0.767 183 E CB 1.962 31.730 29.700 0.113 0.000 1.220 183 E HN 0.615 nan 8.360 nan 0.000 0.427 184 K N 2.857 123.227 120.400 -0.050 0.000 2.480 184 K HA 0.464 4.775 4.320 -0.014 0.000 0.258 184 K C -1.757 174.846 176.600 0.005 0.000 0.990 184 K CA -0.792 55.373 56.287 -0.204 0.000 0.857 184 K CB 1.875 34.008 32.500 -0.611 0.000 1.384 184 K HN 0.676 nan 8.250 nan 0.000 0.446 185 N N 1.758 120.477 118.700 0.031 0.000 3.392 185 N HA 0.060 4.792 4.740 -0.014 0.000 0.223 185 N C -2.386 173.137 175.510 0.022 0.000 1.137 185 N CA -0.322 52.823 53.050 0.157 0.000 0.991 185 N CB 0.820 39.479 38.487 0.285 0.000 1.602 185 N HN 0.802 nan 8.380 nan 0.000 0.702 186 D N 0.000 120.402 120.400 0.003 0.000 6.856 186 D HA 0.000 4.632 4.640 -0.014 0.000 0.175 186 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 186 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683