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 1ukg_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.323 176.300 0.038 0.000 2.045 2 D CA 0.000 54.031 54.000 0.051 0.000 0.868 2 D CB 0.000 40.810 40.800 0.016 0.000 0.688 3 S N 0.358 116.097 115.700 0.065 0.000 2.548 3 S HA 0.813 5.278 4.470 -0.009 0.000 0.286 3 S C -1.175 173.482 174.600 0.096 0.000 1.098 3 S CA -0.785 57.450 58.200 0.059 0.000 0.930 3 S CB 2.904 66.122 63.200 0.029 0.000 1.070 3 S HN 0.120 nan 8.310 nan 0.000 0.480 4 L N 1.592 122.878 121.223 0.104 0.000 2.513 4 L HA 0.852 5.186 4.340 -0.009 0.000 0.261 4 L C -1.112 175.810 176.870 0.086 0.000 0.945 4 L CA 0.215 55.145 54.840 0.150 0.000 0.848 4 L CB 2.121 44.336 42.059 0.260 0.000 1.334 4 L HN 1.198 nan 8.230 nan 0.000 0.407 5 S N 2.876 118.605 115.700 0.050 0.000 2.537 5 S HA 0.925 5.390 4.470 -0.009 0.000 0.270 5 S C -1.105 173.447 174.600 -0.080 0.000 1.142 5 S CA -0.601 57.531 58.200 -0.115 0.000 0.870 5 S CB 1.607 64.728 63.200 -0.132 0.000 1.112 5 S HN 1.022 nan 8.310 nan 0.000 0.466 6 F N -1.317 118.500 119.950 -0.222 0.000 2.654 6 F HA 0.950 5.471 4.527 -0.010 0.000 0.308 6 F C -0.391 175.190 175.800 -0.365 0.000 1.108 6 F CA -0.713 57.065 58.000 -0.370 0.000 0.957 6 F CB 1.188 39.789 39.000 -0.665 0.000 1.309 6 F HN 0.950 nan 8.300 nan 0.000 0.446 7 G N 1.179 109.893 108.800 -0.144 0.000 2.687 7 G HA2 0.621 4.575 3.960 -0.009 0.000 0.301 7 G HA3 0.621 4.575 3.960 -0.009 0.000 0.301 7 G C -2.377 172.389 174.900 -0.223 0.000 1.416 7 G CA -0.707 44.320 45.100 -0.122 0.000 1.005 7 G HN 0.522 nan 8.290 nan 0.000 0.509 8 F N 2.849 122.767 119.950 -0.053 0.000 2.359 8 F HA 0.357 4.878 4.527 -0.009 0.000 0.370 8 F C -1.675 173.978 175.800 -0.246 0.000 1.077 8 F CA -2.075 55.781 58.000 -0.241 0.000 1.136 8 F CB 2.787 41.441 39.000 -0.576 0.000 1.387 8 F HN 0.300 nan 8.300 nan 0.000 0.468 9 P HA -0.054 nan 4.420 nan 0.000 0.218 9 P C 0.304 177.598 177.300 -0.010 0.000 1.149 9 P CA 1.277 64.381 63.100 0.007 0.000 0.817 9 P CB 0.273 31.975 31.700 0.004 0.000 0.785 10 T N -5.194 109.314 114.554 -0.077 0.000 2.754 10 T HA 0.540 4.885 4.350 -0.009 0.000 0.296 10 T C -1.302 173.293 174.700 -0.175 0.000 1.205 10 T CA -0.714 61.365 62.100 -0.034 0.000 1.009 10 T CB 0.838 69.748 68.868 0.070 0.000 1.368 10 T HN -0.303 nan 8.240 nan 0.000 0.509 11 F N 1.431 121.501 119.950 0.201 0.000 2.453 11 F HA 0.483 5.004 4.527 -0.011 0.000 0.358 11 F C -2.570 173.334 175.800 0.174 0.000 1.129 11 F CA -2.092 56.037 58.000 0.215 0.000 1.200 11 F CB 1.246 40.333 39.000 0.143 0.000 1.431 11 F HN 0.298 nan 8.300 nan 0.000 0.503 12 P HA 0.023 nan 4.420 nan 0.000 0.270 12 P C 0.876 178.305 177.300 0.216 0.000 1.223 12 P CA 0.196 63.421 63.100 0.207 0.000 0.785 12 P CB 0.848 32.644 31.700 0.160 0.000 0.923 13 S N -0.312 115.475 115.700 0.146 0.000 2.399 13 S HA -0.171 4.294 4.470 -0.009 0.000 0.231 13 S C 0.900 175.569 174.600 0.115 0.000 1.022 13 S CA 1.120 59.386 58.200 0.110 0.000 0.983 13 S CB -0.808 62.428 63.200 0.061 0.000 0.803 13 S HN 0.486 nan 8.310 nan 0.000 0.480 14 D N 2.371 122.844 120.400 0.122 0.000 2.517 14 D HA 0.200 4.834 4.640 -0.009 0.000 0.220 14 D C -0.400 176.000 176.300 0.166 0.000 1.158 14 D CA -0.129 53.941 54.000 0.116 0.000 0.992 14 D CB -0.016 40.836 40.800 0.087 0.000 1.058 14 D HN 0.204 nan 8.370 nan 0.000 0.516 15 Q N 2.143 122.071 119.800 0.215 0.000 2.222 15 Q HA 0.302 4.637 4.340 -0.009 0.000 0.252 15 Q C 0.538 176.662 176.000 0.206 0.000 0.926 15 Q CA -0.470 55.501 55.803 0.279 0.000 0.899 15 Q CB 2.052 31.043 28.738 0.421 0.000 1.250 15 Q HN 0.303 nan 8.270 nan 0.000 0.441 16 K N 0.715 121.211 120.400 0.160 0.000 2.474 16 K HA 0.190 4.505 4.320 -0.009 0.000 0.202 16 K C 0.251 176.854 176.600 0.006 0.000 1.248 16 K CA 0.197 56.531 56.287 0.078 0.000 0.946 16 K CB 0.769 33.297 32.500 0.047 0.000 1.102 16 K HN 0.393 nan 8.250 nan 0.000 0.541 17 N N 0.974 119.671 118.700 -0.006 0.000 2.273 17 N HA 0.177 4.912 4.740 -0.009 0.000 0.231 17 N C -0.326 175.011 175.510 -0.289 0.000 1.134 17 N CA 0.087 52.998 53.050 -0.231 0.000 0.856 17 N CB 1.037 39.294 38.487 -0.383 0.000 1.068 17 N HN 0.064 nan 8.380 nan 0.000 0.510 18 L N 1.080 122.216 121.223 -0.144 0.000 2.322 18 L HA 0.548 4.882 4.340 -0.009 0.000 0.281 18 L C -0.096 176.526 176.870 -0.413 0.000 1.014 18 L CA -0.671 53.981 54.840 -0.313 0.000 0.815 18 L CB 2.209 43.981 42.059 -0.478 0.000 1.247 18 L HN -0.175 nan 8.230 nan 0.000 0.421 19 I N 2.923 123.262 120.570 -0.386 0.000 2.304 19 I HA 0.253 4.417 4.170 -0.009 0.000 0.291 19 I C -0.729 175.188 176.117 -0.333 0.000 1.018 19 I CA -0.190 60.962 61.300 -0.247 0.000 1.260 19 I CB 0.685 38.595 38.000 -0.151 0.000 1.390 19 I HN 0.323 nan 8.210 nan 0.000 0.475 20 F N 5.130 125.063 119.950 -0.028 0.000 2.410 20 F HA 0.432 4.953 4.527 -0.010 0.000 0.349 20 F C 0.430 176.211 175.800 -0.031 0.000 1.117 20 F CA -0.340 57.641 58.000 -0.032 0.000 1.104 20 F CB 1.041 40.020 39.000 -0.035 0.000 1.122 20 F HN 0.390 nan 8.300 nan 0.000 0.483 21 Q N 1.623 121.499 119.800 0.126 0.000 2.394 21 Q HA 0.631 4.965 4.340 -0.009 0.000 0.273 21 Q C 0.450 176.476 176.000 0.044 0.000 1.089 21 Q CA -0.608 55.231 55.803 0.060 0.000 0.812 21 Q CB 2.528 31.277 28.738 0.019 0.000 1.353 21 Q HN 0.894 nan 8.270 nan 0.000 0.438 22 G N 2.115 110.925 108.800 0.016 0.000 2.550 22 G HA2 -0.296 3.659 3.960 -0.009 0.000 0.277 22 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.277 22 G C -0.128 174.773 174.900 0.003 0.000 1.190 22 G CA 0.271 45.370 45.100 -0.003 0.000 0.971 22 G HN 0.754 nan 8.290 nan 0.000 0.559 23 D N 1.961 122.357 120.400 -0.007 0.000 2.328 23 D HA 0.415 5.049 4.640 -0.009 0.000 0.221 23 D C 1.407 177.704 176.300 -0.005 0.000 1.072 23 D CA 0.826 54.819 54.000 -0.013 0.000 0.850 23 D CB -0.059 40.730 40.800 -0.018 0.000 0.922 23 D HN 0.851 nan 8.370 nan 0.000 0.516 24 A N 1.558 124.398 122.820 0.034 0.000 2.511 24 A HA 0.286 4.601 4.320 -0.009 0.000 0.242 24 A C 0.480 178.071 177.584 0.012 0.000 1.069 24 A CA 0.220 52.302 52.037 0.075 0.000 0.763 24 A CB 0.163 19.270 19.000 0.179 0.000 1.001 24 A HN 0.246 nan 8.150 nan 0.000 0.498 25 Q N 1.368 121.135 119.800 -0.054 0.000 2.578 25 Q HA 0.572 4.907 4.340 -0.009 0.000 0.284 25 Q C -1.537 174.383 176.000 -0.135 0.000 0.960 25 Q CA -1.044 54.613 55.803 -0.243 0.000 0.809 25 Q CB 0.852 29.464 28.738 -0.210 0.000 1.462 25 Q HN 0.422 nan 8.270 nan 0.000 0.392 26 I N 1.657 122.123 120.570 -0.174 0.000 2.395 26 I HA 0.401 4.565 4.170 -0.009 0.000 0.289 26 I C -0.374 175.731 176.117 -0.020 0.000 1.023 26 I CA -0.057 61.221 61.300 -0.036 0.000 1.350 26 I CB 0.645 38.664 38.000 0.032 0.000 1.409 26 I HN 0.637 nan 8.210 nan 0.000 0.507 27 K N 5.544 125.955 120.400 0.018 0.000 2.553 27 K HA 0.278 4.593 4.320 -0.009 0.000 0.250 27 K C -0.614 176.018 176.600 0.054 0.000 0.953 27 K CA -0.776 55.525 56.287 0.024 0.000 0.800 27 K CB 1.705 34.211 32.500 0.010 0.000 1.243 27 K HN 0.481 nan 8.250 nan 0.000 0.435 28 N N 2.578 121.312 118.700 0.057 0.000 2.714 28 N HA -0.204 4.531 4.740 -0.009 0.000 0.253 28 N C -0.888 174.683 175.510 0.101 0.000 1.024 28 N CA 0.998 54.090 53.050 0.069 0.000 0.726 28 N CB -1.049 37.474 38.487 0.059 0.000 0.908 28 N HN 0.915 nan 8.380 nan 0.000 0.542 29 N N -2.744 116.032 118.700 0.126 0.000 2.708 29 N HA -0.219 4.516 4.740 -0.009 0.000 0.251 29 N C -0.242 175.424 175.510 0.261 0.000 1.123 29 N CA 1.540 54.700 53.050 0.183 0.000 0.739 29 N CB -0.879 37.696 38.487 0.147 0.000 1.113 29 N HN 0.833 nan 8.380 nan 0.000 0.561 30 A N -1.387 121.562 122.820 0.214 0.000 2.556 30 A HA 0.765 5.079 4.320 -0.009 0.000 0.294 30 A C -0.536 177.068 177.584 0.034 0.000 1.091 30 A CA -0.565 51.596 52.037 0.207 0.000 0.704 30 A CB 1.597 20.685 19.000 0.148 0.000 1.300 30 A HN 0.041 nan 8.150 nan 0.000 0.406 31 V N 2.541 122.344 119.914 -0.185 0.000 2.385 31 V HA 0.276 4.391 4.120 -0.009 0.000 0.269 31 V C -0.473 175.547 176.094 -0.124 0.000 1.043 31 V CA -0.406 61.739 62.300 -0.258 0.000 0.906 31 V CB 1.121 32.588 31.823 -0.594 0.000 0.995 31 V HN 0.769 nan 8.190 nan 0.000 0.467 32 Q N 4.938 124.709 119.800 -0.050 0.000 2.421 32 Q HA 0.378 4.713 4.340 -0.009 0.000 0.242 32 Q C 0.821 176.819 176.000 -0.003 0.000 1.024 32 Q CA -0.149 55.650 55.803 -0.006 0.000 0.891 32 Q CB 1.552 30.294 28.738 0.007 0.000 1.222 32 Q HN 0.695 nan 8.270 nan 0.000 0.483 33 L N 0.862 122.085 121.223 -0.001 0.000 2.093 33 L HA -0.099 4.235 4.340 -0.009 0.000 0.208 33 L C 1.135 178.007 176.870 0.004 0.000 1.085 33 L CA 1.159 55.992 54.840 -0.013 0.000 0.755 33 L CB -0.174 41.855 42.059 -0.050 0.000 0.904 33 L HN 0.474 nan 8.230 nan 0.000 0.435 34 T N -2.564 112.027 114.554 0.062 0.000 2.895 34 T HA 0.272 4.617 4.350 -0.009 0.000 0.283 34 T C -0.240 174.493 174.700 0.056 0.000 1.014 34 T CA -0.920 61.221 62.100 0.068 0.000 1.037 34 T CB 2.262 71.235 68.868 0.175 0.000 1.006 34 T HN -0.038 nan 8.240 nan 0.000 0.468 35 K N 1.368 121.783 120.400 0.025 0.000 2.485 35 K HA 0.278 4.592 4.320 -0.009 0.000 0.277 35 K C -0.023 176.582 176.600 0.008 0.000 0.990 35 K CA -0.034 56.255 56.287 0.003 0.000 0.994 35 K CB 0.094 32.583 32.500 -0.018 0.000 0.906 35 K HN 0.944 nan 8.250 nan 0.000 0.488 36 T N 0.296 114.848 114.554 -0.002 0.000 2.906 36 T HA 0.298 4.642 4.350 -0.009 0.000 0.295 36 T C -0.630 174.060 174.700 -0.017 0.000 1.075 36 T CA -1.098 61.002 62.100 -0.001 0.000 1.005 36 T CB 1.399 70.276 68.868 0.015 0.000 1.136 36 T HN 0.658 nan 8.240 nan 0.000 0.498 37 D N 0.636 121.024 120.400 -0.020 0.000 2.447 37 D HA 0.329 4.963 4.640 -0.009 0.000 0.265 37 D C 1.329 177.621 176.300 -0.013 0.000 1.250 37 D CA -0.622 53.364 54.000 -0.023 0.000 1.046 37 D CB -0.104 40.679 40.800 -0.029 0.000 1.095 37 D HN 0.343 nan 8.370 nan 0.000 0.555 38 S N -0.712 114.980 115.700 -0.013 0.000 2.400 38 S HA -0.168 4.297 4.470 -0.009 0.000 0.232 38 S C 1.266 175.865 174.600 -0.002 0.000 1.025 38 S CA 1.139 59.334 58.200 -0.009 0.000 0.993 38 S CB -0.701 62.493 63.200 -0.009 0.000 0.808 38 S HN 0.645 nan 8.310 nan 0.000 0.478 39 N N 0.509 119.209 118.700 0.001 0.000 2.322 39 N HA 0.161 4.895 4.740 -0.009 0.000 0.194 39 N C 1.028 176.546 175.510 0.013 0.000 1.126 39 N CA 0.775 53.829 53.050 0.007 0.000 0.845 39 N CB 0.209 38.701 38.487 0.008 0.000 0.976 39 N HN 0.442 nan 8.380 nan 0.000 0.475 40 G N 0.586 109.393 108.800 0.012 0.000 2.159 40 G HA2 -0.278 3.676 3.960 -0.009 0.000 0.256 40 G HA3 -0.278 3.676 3.960 -0.009 0.000 0.256 40 G C -0.456 174.462 174.900 0.029 0.000 0.977 40 G CA -0.217 44.895 45.100 0.020 0.000 0.652 40 G HN 0.535 nan 8.290 nan 0.000 0.531 41 N N 2.251 120.967 118.700 0.028 0.000 2.518 41 N HA 0.439 5.174 4.740 -0.009 0.000 0.283 41 N C -2.296 173.241 175.510 0.046 0.000 1.119 41 N CA -1.325 51.754 53.050 0.048 0.000 0.983 41 N CB 1.549 40.065 38.487 0.049 0.000 1.139 41 N HN 0.156 nan 8.380 nan 0.000 0.465 42 P HA 0.005 nan 4.420 nan 0.000 0.272 42 P C -0.620 176.651 177.300 -0.047 0.000 1.223 42 P CA -0.137 63.033 63.100 0.117 0.000 0.784 42 P CB 0.992 32.846 31.700 0.258 0.000 0.923 43 V N -1.605 118.222 119.914 -0.144 0.000 3.074 43 V HA 0.872 4.987 4.120 -0.009 0.000 0.314 43 V C -0.138 175.755 176.094 -0.335 0.000 1.117 43 V CA -1.380 60.686 62.300 -0.390 0.000 1.014 43 V CB 1.242 32.938 31.823 -0.211 0.000 1.057 43 V HN 0.723 nan 8.190 nan 0.000 0.438 44 A N 1.078 123.643 122.820 -0.425 0.000 2.272 44 A HA 0.678 4.993 4.320 -0.009 0.000 0.275 44 A C 0.759 178.299 177.584 -0.073 0.000 1.096 44 A CA 0.291 52.239 52.037 -0.148 0.000 0.822 44 A CB -0.029 18.906 19.000 -0.109 0.000 1.088 44 A HN 2.198 nan 8.150 nan 0.000 0.495 45 S N -0.723 114.963 115.700 -0.023 0.000 3.477 45 S HA -0.089 4.376 4.470 -0.009 0.000 0.426 45 S C -0.108 174.477 174.600 -0.026 0.000 0.874 45 S CA 1.085 59.271 58.200 -0.023 0.000 1.341 45 S CB -1.552 61.629 63.200 -0.031 0.000 0.917 45 S HN 1.746 nan 8.310 nan 0.000 0.607 46 T N 1.028 115.573 114.554 -0.015 0.000 2.982 46 T HA 0.623 4.967 4.350 -0.009 0.000 0.321 46 T C -0.973 173.709 174.700 -0.031 0.000 1.229 46 T CA -0.435 61.653 62.100 -0.019 0.000 1.044 46 T CB 1.508 70.371 68.868 -0.008 0.000 1.184 46 T HN 0.380 nan 8.240 nan 0.000 0.477 47 V N 2.781 122.670 119.914 -0.042 0.000 2.841 47 V HA 0.967 5.081 4.120 -0.009 0.000 0.310 47 V C 0.427 176.486 176.094 -0.058 0.000 1.090 47 V CA -0.457 61.803 62.300 -0.067 0.000 0.930 47 V CB 1.980 33.761 31.823 -0.070 0.000 1.014 47 V HN 1.242 nan 8.190 nan 0.000 0.425 48 G N 3.316 112.072 108.800 -0.073 0.000 2.742 48 G HA2 0.795 4.749 3.960 -0.009 0.000 0.296 48 G HA3 0.795 4.749 3.960 -0.009 0.000 0.296 48 G C -1.537 173.336 174.900 -0.046 0.000 1.436 48 G CA -0.799 44.277 45.100 -0.039 0.000 0.928 48 G HN 0.605 nan 8.290 nan 0.000 0.520 49 R N -0.040 120.456 120.500 -0.007 0.000 2.739 49 R HA 0.707 5.042 4.340 -0.009 0.000 0.271 49 R C -0.909 175.399 176.300 0.013 0.000 1.010 49 R CA -0.959 55.151 56.100 0.015 0.000 0.897 49 R CB 2.520 32.836 30.300 0.028 0.000 1.236 49 R HN 0.738 nan 8.270 nan 0.000 0.466 50 I N -1.338 119.225 120.570 -0.011 0.000 2.769 50 I HA 0.657 4.821 4.170 -0.009 0.000 0.298 50 I C -1.336 174.717 176.117 -0.107 0.000 1.128 50 I CA -1.177 60.031 61.300 -0.154 0.000 1.031 50 I CB 2.267 40.092 38.000 -0.292 0.000 1.235 50 I HN 0.368 nan 8.210 nan 0.000 0.423 51 L N 3.908 125.048 121.223 -0.138 0.000 2.434 51 L HA 0.502 4.836 4.340 -0.009 0.000 0.260 51 L C -1.002 175.878 176.870 0.016 0.000 0.983 51 L CA -0.634 54.159 54.840 -0.079 0.000 0.820 51 L CB 2.608 44.587 42.059 -0.133 0.000 1.361 51 L HN 0.558 nan 8.230 nan 0.000 0.410 52 F N 0.908 120.854 119.950 -0.006 0.000 2.429 52 F HA 0.110 4.632 4.527 -0.009 0.000 0.348 52 F C 1.536 177.257 175.800 -0.132 0.000 1.109 52 F CA 0.331 58.263 58.000 -0.114 0.000 1.232 52 F CB 1.557 40.370 39.000 -0.311 0.000 1.157 52 F HN 0.650 nan 8.300 nan 0.000 0.564 53 S N 4.137 119.367 115.700 -0.783 0.000 2.368 53 S HA 0.017 4.482 4.470 -0.009 0.000 0.225 53 S C 1.041 175.425 174.600 -0.359 0.000 1.030 53 S CA 0.399 58.294 58.200 -0.508 0.000 0.999 53 S CB -0.821 62.083 63.200 -0.492 0.000 0.844 53 S HN 0.824 nan 8.310 nan 0.000 0.459 54 A N 2.055 124.613 122.820 -0.437 0.000 2.440 54 A HA 0.369 4.683 4.320 -0.009 0.000 0.251 54 A C 0.231 177.897 177.584 0.137 0.000 1.089 54 A CA -0.454 51.561 52.037 -0.037 0.000 0.779 54 A CB 0.027 19.130 19.000 0.171 0.000 1.022 54 A HN 0.612 nan 8.150 nan 0.000 0.492 55 Q N 0.770 120.649 119.800 0.132 0.000 2.327 55 Q HA 0.408 4.742 4.340 -0.009 0.000 0.254 55 Q C -0.689 175.551 176.000 0.400 0.000 0.952 55 Q CA -0.349 55.591 55.803 0.229 0.000 0.884 55 Q CB 1.413 30.267 28.738 0.195 0.000 1.224 55 Q HN 0.525 nan 8.270 nan 0.000 0.422 56 V N 2.014 122.116 119.914 0.314 0.000 2.439 56 V HA 0.083 4.197 4.120 -0.009 0.000 0.282 56 V C -0.221 175.931 176.094 0.097 0.000 1.039 56 V CA -0.478 61.970 62.300 0.246 0.000 0.913 56 V CB 1.092 33.013 31.823 0.163 0.000 0.983 56 V HN 0.739 nan 8.190 nan 0.000 0.460 57 H N 4.121 123.003 119.070 -0.315 0.000 2.969 57 H HA 0.167 4.718 4.556 -0.007 0.000 0.269 57 H C 0.762 175.864 175.328 -0.377 0.000 1.223 57 H CA -0.689 54.823 56.048 -0.894 0.000 1.400 57 H CB 0.981 30.040 29.762 -1.172 0.000 1.500 57 H HN 0.624 nan 8.280 nan 0.000 0.486 58 L N 7.029 128.183 121.223 -0.116 0.000 2.109 58 L HA 0.023 4.357 4.340 -0.009 0.000 0.207 58 L C -0.072 176.886 176.870 0.147 0.000 1.086 58 L CA 0.913 55.800 54.840 0.077 0.000 0.760 58 L CB 0.065 42.239 42.059 0.193 0.000 0.910 58 L HN 0.616 nan 8.230 nan 0.000 0.437 59 W N -1.192 119.964 121.300 -0.240 0.000 3.146 59 W HA 0.477 5.133 4.660 -0.005 0.000 0.319 59 W C -1.192 175.123 176.519 -0.339 0.000 1.258 59 W CA -1.014 56.183 57.345 -0.248 0.000 1.189 59 W CB 0.546 29.954 29.460 -0.087 0.000 1.412 59 W HN -0.071 nan 8.180 nan 0.000 0.567 60 E N 2.415 122.512 120.200 -0.171 0.000 2.220 60 E HA 0.163 4.507 4.350 -0.009 0.000 0.256 60 E C 0.728 177.354 176.600 0.043 0.000 0.881 60 E CA -0.326 55.943 56.400 -0.219 0.000 0.766 60 E CB 2.268 31.792 29.700 -0.294 0.000 1.187 60 E HN 0.544 nan 8.360 nan 0.000 0.419 61 K N 2.214 122.618 120.400 0.007 0.000 2.097 61 K HA -0.155 4.159 4.320 -0.009 0.000 0.206 61 K C 1.721 178.403 176.600 0.136 0.000 1.049 61 K CA 2.012 58.409 56.287 0.183 0.000 0.933 61 K CB 0.081 32.652 32.500 0.119 0.000 0.717 61 K HN 0.503 nan 8.250 nan 0.000 0.442 62 S N -0.018 115.733 115.700 0.086 0.000 2.368 62 S HA -0.127 4.337 4.470 -0.009 0.000 0.224 62 S C 1.964 176.627 174.600 0.104 0.000 1.029 62 S CA 1.456 59.709 58.200 0.089 0.000 0.988 62 S CB -0.306 62.941 63.200 0.079 0.000 0.838 62 S HN 0.412 nan 8.310 nan 0.000 0.462 63 S N 0.015 115.776 115.700 0.102 0.000 2.535 63 S HA 0.318 4.782 4.470 -0.009 0.000 0.214 63 S C 0.881 175.589 174.600 0.180 0.000 0.980 63 S CA 0.549 58.840 58.200 0.152 0.000 0.907 63 S CB -0.137 63.127 63.200 0.108 0.000 0.790 63 S HN 0.920 nan 8.310 nan 0.000 0.510 64 S N 0.631 116.416 115.700 0.142 0.000 3.586 64 S HA -0.179 4.285 4.470 -0.009 0.000 0.309 64 S C 0.068 174.737 174.600 0.115 0.000 1.195 64 S CA 0.306 58.597 58.200 0.153 0.000 0.895 64 S CB -1.551 61.740 63.200 0.153 0.000 0.983 64 S HN 0.793 nan 8.310 nan 0.000 0.563 65 R N 0.042 120.554 120.500 0.020 0.000 2.536 65 R HA 0.717 5.051 4.340 -0.009 0.000 0.279 65 R C -0.393 175.907 176.300 0.000 0.000 1.001 65 R CA -0.528 55.514 56.100 -0.097 0.000 1.027 65 R CB 1.568 31.648 30.300 -0.367 0.000 1.096 65 R HN 0.164 nan 8.270 nan 0.000 0.502 66 V N 1.151 121.072 119.914 0.012 0.000 2.789 66 V HA 0.474 4.588 4.120 -0.009 0.000 0.311 66 V C -0.279 175.872 176.094 0.094 0.000 1.073 66 V CA -1.103 61.265 62.300 0.113 0.000 0.921 66 V CB 1.909 33.827 31.823 0.158 0.000 1.009 66 V HN 0.947 nan 8.190 nan 0.000 0.426 67 A N 3.520 126.436 122.820 0.160 0.000 2.388 67 A HA 0.564 4.878 4.320 -0.009 0.000 0.257 67 A C 0.228 177.980 177.584 0.280 0.000 1.095 67 A CA -0.376 51.764 52.037 0.171 0.000 0.791 67 A CB 0.161 19.276 19.000 0.190 0.000 1.029 67 A HN 0.956 nan 8.150 nan 0.000 0.489 68 N N 1.183 119.967 118.700 0.140 0.000 2.421 68 N HA 0.605 5.339 4.740 -0.009 0.000 0.285 68 N C -1.104 174.465 175.510 0.099 0.000 1.027 68 N CA -0.245 52.833 53.050 0.046 0.000 0.918 68 N CB 1.251 39.697 38.487 -0.068 0.000 1.152 68 N HN 0.519 nan 8.380 nan 0.000 0.485 69 F N -0.606 119.382 119.950 0.064 0.000 2.613 69 F HA 0.582 5.103 4.527 -0.009 0.000 0.314 69 F C -0.875 174.845 175.800 -0.133 0.000 1.075 69 F CA -1.067 56.858 58.000 -0.125 0.000 0.945 69 F CB 1.647 40.587 39.000 -0.101 0.000 1.310 69 F HN 0.533 nan 8.300 nan 0.000 0.467 70 Q N 1.634 121.402 119.800 -0.054 0.000 2.289 70 Q HA 0.560 4.895 4.340 -0.009 0.000 0.270 70 Q C -1.965 174.001 176.000 -0.057 0.000 1.038 70 Q CA -0.634 55.147 55.803 -0.038 0.000 0.812 70 Q CB 2.270 30.943 28.738 -0.109 0.000 1.300 70 Q HN 0.963 nan 8.270 nan 0.000 0.427 71 S N 2.125 117.912 115.700 0.144 0.000 2.605 71 S HA 0.364 4.828 4.470 -0.009 0.000 0.308 71 S C -1.683 173.064 174.600 0.245 0.000 1.113 71 S CA -0.280 58.084 58.200 0.273 0.000 1.049 71 S CB 1.820 65.127 63.200 0.179 0.000 1.001 71 S HN 0.517 nan 8.310 nan 0.000 0.480 72 Q N 4.656 124.647 119.800 0.319 0.000 2.333 72 Q HA 0.806 5.140 4.340 -0.009 0.000 0.267 72 Q C -1.340 174.934 176.000 0.457 0.000 1.012 72 Q CA -0.643 55.273 55.803 0.187 0.000 0.824 72 Q CB 1.140 29.933 28.738 0.092 0.000 1.290 72 Q HN 0.826 nan 8.270 nan 0.000 0.449 73 F N -0.602 119.505 119.950 0.261 0.000 2.741 73 F HA 0.893 5.414 4.527 -0.009 0.000 0.313 73 F C -0.671 175.223 175.800 0.155 0.000 1.153 73 F CA -0.617 57.549 58.000 0.275 0.000 0.931 73 F CB 1.334 40.518 39.000 0.307 0.000 1.335 73 F HN 0.615 nan 8.300 nan 0.000 0.460 74 S N 1.014 116.937 115.700 0.372 0.000 2.541 74 S HA 0.906 5.370 4.470 -0.009 0.000 0.280 74 S C -1.334 173.428 174.600 0.271 0.000 1.112 74 S CA -0.634 57.667 58.200 0.169 0.000 0.925 74 S CB 2.002 65.246 63.200 0.074 0.000 1.067 74 S HN 1.435 nan 8.310 nan 0.000 0.479 75 F N -0.747 119.249 119.950 0.077 0.000 2.662 75 F HA 0.921 5.442 4.527 -0.010 0.000 0.312 75 F C -0.790 175.056 175.800 0.077 0.000 1.113 75 F CA -0.762 57.268 58.000 0.050 0.000 0.951 75 F CB 1.282 40.283 39.000 0.002 0.000 1.344 75 F HN 0.841 nan 8.300 nan 0.000 0.462 76 S N 1.291 117.142 115.700 0.251 0.000 2.569 76 S HA 0.862 5.327 4.470 -0.009 0.000 0.280 76 S C -1.634 173.123 174.600 0.263 0.000 1.111 76 S CA -0.862 57.438 58.200 0.167 0.000 0.887 76 S CB 1.838 65.097 63.200 0.099 0.000 1.095 76 S HN 0.874 nan 8.310 nan 0.000 0.476 77 L N 1.158 122.512 121.223 0.217 0.000 2.365 77 L HA 0.902 5.237 4.340 -0.009 0.000 0.273 77 L C -0.010 176.895 176.870 0.060 0.000 1.000 77 L CA -0.754 54.162 54.840 0.127 0.000 0.819 77 L CB 1.880 44.050 42.059 0.186 0.000 1.284 77 L HN 0.997 nan 8.230 nan 0.000 0.418 78 K N 1.034 121.441 120.400 0.012 0.000 2.468 78 K HA 0.821 5.136 4.320 -0.009 0.000 0.252 78 K C -1.055 175.546 176.600 0.001 0.000 0.932 78 K CA -0.635 55.660 56.287 0.014 0.000 0.794 78 K CB 2.204 34.721 32.500 0.029 0.000 1.241 78 K HN 0.534 nan 8.250 nan 0.000 0.428 79 S N 2.030 117.727 115.700 -0.005 0.000 2.543 79 S HA 0.600 5.064 4.470 -0.009 0.000 0.273 79 S C -2.307 172.279 174.600 -0.023 0.000 1.152 79 S CA -0.751 57.436 58.200 -0.021 0.000 0.910 79 S CB 1.946 65.095 63.200 -0.084 0.000 1.105 79 S HN 0.424 nan 8.310 nan 0.000 0.465 80 P HA 0.056 nan 4.420 nan 0.000 0.220 80 P C 0.458 177.739 177.300 -0.031 0.000 1.148 80 P CA 0.743 63.847 63.100 0.006 0.000 0.803 80 P CB 0.133 31.867 31.700 0.056 0.000 0.782 81 L N -2.236 118.931 121.223 -0.093 0.000 2.788 81 L HA 0.194 4.529 4.340 -0.009 0.000 0.151 81 L C 1.793 178.620 176.870 -0.071 0.000 1.548 81 L CA 0.435 55.209 54.840 -0.109 0.000 2.184 81 L CB -0.792 41.135 42.059 -0.220 0.000 2.730 81 L HN -0.176 nan 8.230 nan 0.000 0.588 82 S N -2.437 113.224 115.700 -0.065 0.000 2.699 82 S HA 0.135 4.599 4.470 -0.009 0.000 0.277 82 S C 0.540 175.133 174.600 -0.012 0.000 1.062 82 S CA -0.383 57.798 58.200 -0.033 0.000 1.116 82 S CB 0.008 63.195 63.200 -0.020 0.000 0.977 82 S HN 0.581 nan 8.310 nan 0.000 0.498 83 N N 2.590 121.282 118.700 -0.013 0.000 3.091 83 N HA 0.264 4.999 4.740 -0.009 0.000 0.301 83 N C 0.388 175.929 175.510 0.052 0.000 1.325 83 N CA -0.135 52.946 53.050 0.052 0.000 1.143 83 N CB 0.525 39.058 38.487 0.078 0.000 1.450 83 N HN 0.401 nan 8.380 nan 0.000 0.542 84 G N 0.428 109.238 108.800 0.016 0.000 2.414 84 G HA2 0.402 4.356 3.960 -0.009 0.000 0.236 84 G HA3 0.402 4.356 3.960 -0.009 0.000 0.236 84 G C -0.306 174.655 174.900 0.100 0.000 1.293 84 G CA -0.226 44.869 45.100 -0.008 0.000 0.869 84 G HN 0.342 nan 8.290 nan 0.000 0.556 85 A N 1.399 124.252 122.820 0.054 0.000 2.566 85 A HA 0.701 5.016 4.320 -0.009 0.000 0.292 85 A C 0.233 177.949 177.584 0.220 0.000 1.112 85 A CA -0.577 51.525 52.037 0.109 0.000 0.707 85 A CB 1.482 20.340 19.000 -0.236 0.000 1.302 85 A HN 0.524 nan 8.150 nan 0.000 0.409 86 D N -0.369 120.199 120.400 0.281 0.000 2.454 86 D HA 0.393 5.027 4.640 -0.009 0.000 0.219 86 D C 0.709 177.199 176.300 0.317 0.000 1.081 86 D CA 1.529 55.672 54.000 0.238 0.000 0.867 86 D CB 1.251 42.134 40.800 0.138 0.000 1.054 86 D HN 1.175 nan 8.370 nan 0.000 0.500 87 G N 0.973 110.009 108.800 0.394 0.000 2.359 87 G HA2 0.145 4.100 3.960 -0.009 0.000 0.314 87 G HA3 0.145 4.100 3.960 -0.009 0.000 0.314 87 G C -1.893 173.081 174.900 0.124 0.000 1.364 87 G CA -0.779 44.521 45.100 0.333 0.000 0.978 87 G HN 0.089 nan 8.290 nan 0.000 0.615 88 I N -0.008 120.632 120.570 0.117 0.000 2.785 88 I HA 0.862 5.027 4.170 -0.009 0.000 0.302 88 I C -0.190 175.962 176.117 0.059 0.000 1.069 88 I CA -0.987 60.286 61.300 -0.046 0.000 1.045 88 I CB 1.970 39.817 38.000 -0.255 0.000 1.236 88 I HN 1.558 nan 8.210 nan 0.000 0.429 89 A N 5.582 128.428 122.820 0.044 0.000 2.486 89 A HA 0.595 4.910 4.320 -0.009 0.000 0.300 89 A C -1.670 175.960 177.584 0.076 0.000 1.048 89 A CA -0.422 51.684 52.037 0.116 0.000 0.696 89 A CB 1.204 20.208 19.000 0.006 0.000 1.278 89 A HN 0.628 nan 8.150 nan 0.000 0.405 90 F N 3.441 123.332 119.950 -0.098 0.000 2.404 90 F HA 0.755 5.276 4.527 -0.011 0.000 0.345 90 F C -0.802 174.907 175.800 -0.151 0.000 1.110 90 F CA -1.365 56.302 58.000 -0.556 0.000 1.130 90 F CB 0.638 39.340 39.000 -0.497 0.000 1.129 90 F HN 0.587 nan 8.300 nan 0.000 0.500 91 F N 5.228 124.414 119.950 -1.273 0.000 2.643 91 F HA 0.817 5.339 4.527 -0.008 0.000 0.314 91 F C -1.987 173.256 175.800 -0.929 0.000 1.096 91 F CA -2.111 55.349 58.000 -0.900 0.000 0.953 91 F CB 1.041 39.732 39.000 -0.515 0.000 1.345 91 F HN 0.287 nan 8.300 nan 0.000 0.468 92 I N 2.096 122.325 120.570 -0.568 0.000 2.466 92 I HA 0.831 4.995 4.170 -0.009 0.000 0.289 92 I C -0.489 175.493 176.117 -0.225 0.000 1.026 92 I CA -0.886 60.113 61.300 -0.502 0.000 1.078 92 I CB 1.593 39.377 38.000 -0.360 0.000 1.249 92 I HN 1.069 nan 8.210 nan 0.000 0.429 93 A N 6.594 129.287 122.820 -0.211 0.000 2.581 93 A HA 0.863 5.177 4.320 -0.009 0.000 0.290 93 A C -3.006 174.546 177.584 -0.053 0.000 1.119 93 A CA -1.564 50.435 52.037 -0.062 0.000 0.670 93 A CB 1.425 20.459 19.000 0.056 0.000 1.280 93 A HN 0.381 nan 8.150 nan 0.000 0.425 94 P HA 0.184 nan 4.420 nan 0.000 0.268 94 P C -2.000 175.290 177.300 -0.016 0.000 1.208 94 P CA -0.592 62.511 63.100 0.004 0.000 0.777 94 P CB 0.257 31.963 31.700 0.010 0.000 0.875 95 P HA -0.191 nan 4.420 nan 0.000 0.217 95 P C 0.566 177.842 177.300 -0.040 0.000 1.148 95 P CA 1.539 64.622 63.100 -0.029 0.000 0.828 95 P CB -0.215 31.471 31.700 -0.023 0.000 0.783 96 D N -2.573 117.807 120.400 -0.033 0.000 2.325 96 D HA -0.010 4.624 4.640 -0.009 0.000 0.225 96 D C 0.330 176.613 176.300 -0.028 0.000 1.096 96 D CA 0.063 54.042 54.000 -0.034 0.000 0.844 96 D CB -1.339 39.441 40.800 -0.034 0.000 0.925 96 D HN -0.024 nan 8.370 nan 0.000 0.513 97 T N 0.537 115.079 114.554 -0.020 0.000 2.946 97 T HA 0.295 4.639 4.350 -0.009 0.000 0.311 97 T C 0.166 174.859 174.700 -0.012 0.000 1.063 97 T CA 0.428 62.522 62.100 -0.010 0.000 1.139 97 T CB 0.299 69.189 68.868 0.037 0.000 0.994 97 T HN 0.441 nan 8.240 nan 0.000 0.547 98 T N 2.244 116.777 114.554 -0.034 0.000 2.865 98 T HA 0.568 4.913 4.350 -0.009 0.000 0.294 98 T C -0.010 174.646 174.700 -0.072 0.000 1.119 98 T CA -1.026 61.050 62.100 -0.040 0.000 1.007 98 T CB 0.713 69.559 68.868 -0.037 0.000 1.225 98 T HN 0.568 nan 8.240 nan 0.000 0.515 99 I N 2.596 123.122 120.570 -0.073 0.000 2.664 99 I HA 0.192 4.356 4.170 -0.009 0.000 0.284 99 I C -2.015 174.050 176.117 -0.088 0.000 1.154 99 I CA -1.476 59.764 61.300 -0.101 0.000 1.402 99 I CB 0.068 38.019 38.000 -0.082 0.000 1.395 99 I HN 0.476 nan 8.210 nan 0.000 0.545 100 P HA 0.021 nan 4.420 nan 0.000 0.271 100 P C -0.292 176.975 177.300 -0.055 0.000 1.218 100 P CA -0.277 62.775 63.100 -0.079 0.000 0.780 100 P CB 0.647 32.290 31.700 -0.094 0.000 0.901 101 S N 1.991 117.668 115.700 -0.038 0.000 2.525 101 S HA 0.347 4.812 4.470 -0.009 0.000 0.285 101 S C 1.239 175.827 174.600 -0.019 0.000 1.283 101 S CA 0.714 58.898 58.200 -0.027 0.000 1.072 101 S CB -1.254 61.934 63.200 -0.020 0.000 0.867 101 S HN 0.892 nan 8.310 nan 0.000 0.492 102 G N 3.382 112.173 108.800 -0.016 0.000 2.221 102 G HA2 -0.256 3.699 3.960 -0.009 0.000 0.265 102 G HA3 -0.256 3.699 3.960 -0.009 0.000 0.265 102 G C 0.452 175.351 174.900 -0.002 0.000 1.041 102 G CA 0.533 45.630 45.100 -0.005 0.000 0.807 102 G HN 1.527 nan 8.290 nan 0.000 0.502 103 S N -0.846 114.842 115.700 -0.019 0.000 2.614 103 S HA 0.568 5.032 4.470 -0.009 0.000 0.230 103 S C 1.386 175.975 174.600 -0.019 0.000 0.952 103 S CA 0.584 58.771 58.200 -0.022 0.000 0.949 103 S CB 0.761 63.922 63.200 -0.064 0.000 0.786 103 S HN 1.428 nan 8.310 nan 0.000 0.478 104 G N 0.653 109.448 108.800 -0.008 0.000 2.570 104 G HA2 0.499 4.453 3.960 -0.009 0.000 0.276 104 G HA3 0.499 4.453 3.960 -0.009 0.000 0.276 104 G C 0.921 175.837 174.900 0.026 0.000 1.346 104 G CA -0.110 44.986 45.100 -0.007 0.000 1.034 104 G HN 1.102 nan 8.290 nan 0.000 0.512 105 G N -0.429 108.381 108.800 0.018 0.000 2.651 105 G HA2 -0.047 3.907 3.960 -0.009 0.000 0.315 105 G HA3 -0.047 3.907 3.960 -0.009 0.000 0.315 105 G C 1.564 176.526 174.900 0.104 0.000 1.258 105 G CA 1.114 46.237 45.100 0.039 0.000 1.002 105 G HN 1.840 nan 8.290 nan 0.000 0.551 106 G N -0.229 108.694 108.800 0.206 0.000 2.586 106 G HA2 0.212 4.167 3.960 -0.009 0.000 0.215 106 G HA3 0.212 4.167 3.960 -0.009 0.000 0.215 106 G C 1.586 176.689 174.900 0.339 0.000 1.128 106 G CA 1.116 46.441 45.100 0.376 0.000 0.774 106 G HN 0.665 nan 8.290 nan 0.000 0.543 107 L N -0.272 121.055 121.223 0.174 0.000 2.591 107 L HA 0.308 4.643 4.340 -0.009 0.000 0.228 107 L C 1.121 178.026 176.870 0.058 0.000 1.133 107 L CA -0.145 54.731 54.840 0.060 0.000 0.880 107 L CB -0.108 41.970 42.059 0.033 0.000 1.033 107 L HN 0.130 nan 8.230 nan 0.000 0.450 108 L N 0.309 121.553 121.223 0.034 0.000 4.312 108 L HA -0.319 4.016 4.340 -0.009 0.000 0.427 108 L C 1.190 177.972 176.870 -0.147 0.000 1.149 108 L CA 0.430 55.242 54.840 -0.047 0.000 0.978 108 L CB -2.468 39.575 42.059 -0.027 0.000 1.963 108 L HN 0.562 nan 8.230 nan 0.000 0.970 109 G N -0.996 107.724 108.800 -0.132 0.000 2.155 109 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.257 109 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.257 109 G C 0.593 175.297 174.900 -0.327 0.000 0.983 109 G CA 0.517 45.499 45.100 -0.197 0.000 0.676 109 G HN 0.427 nan 8.290 nan 0.000 0.528 110 L N -2.214 118.802 121.223 -0.346 0.000 2.537 110 L HA 0.489 4.824 4.340 -0.009 0.000 0.224 110 L C 0.660 177.069 176.870 -0.768 0.000 1.065 110 L CA 0.211 54.658 54.840 -0.654 0.000 0.860 110 L CB 0.207 41.793 42.059 -0.788 0.000 1.086 110 L HN 0.145 nan 8.230 nan 0.000 0.482 111 F N -0.312 119.507 119.950 -0.219 0.000 2.593 111 F HA 0.666 5.188 4.527 -0.008 0.000 0.320 111 F C 0.351 176.062 175.800 -0.149 0.000 1.060 111 F CA -1.186 56.702 58.000 -0.187 0.000 0.940 111 F CB 1.168 40.032 39.000 -0.226 0.000 1.268 111 F HN -0.301 nan 8.300 nan 0.000 0.475 112 A N 2.248 125.117 122.820 0.080 0.000 2.327 112 A HA 0.544 4.858 4.320 -0.009 0.000 0.283 112 A C -2.004 175.591 177.584 0.018 0.000 1.127 112 A CA -1.414 50.636 52.037 0.023 0.000 0.810 112 A CB 0.439 19.443 19.000 0.006 0.000 1.066 112 A HN 0.597 nan 8.150 nan 0.000 0.492 113 P HA -0.183 nan 4.420 nan 0.000 0.215 113 P C 1.648 178.947 177.300 -0.001 0.000 1.163 113 P CA 2.233 65.337 63.100 0.008 0.000 0.894 113 P CB 0.150 31.867 31.700 0.027 0.000 0.791 114 G N -1.712 107.091 108.800 0.005 0.000 2.509 114 G HA2 -0.162 3.792 3.960 -0.009 0.000 0.218 114 G HA3 -0.162 3.792 3.960 -0.009 0.000 0.218 114 G C 1.004 175.900 174.900 -0.007 0.000 1.124 114 G CA 1.539 46.641 45.100 0.003 0.000 0.776 114 G HN 0.425 nan 8.290 nan 0.000 0.547 115 T N -3.751 110.797 114.554 -0.009 0.000 3.170 115 T HA 0.578 4.923 4.350 -0.009 0.000 0.288 115 T C 2.049 176.727 174.700 -0.037 0.000 0.992 115 T CA 0.871 62.964 62.100 -0.011 0.000 0.909 115 T CB 0.714 69.591 68.868 0.014 0.000 1.133 115 T HN 0.196 nan 8.240 nan 0.000 0.530 116 A N 2.130 124.890 122.820 -0.100 0.000 1.986 116 A HA -0.136 4.178 4.320 -0.009 0.000 0.220 116 A C 2.075 179.373 177.584 -0.477 0.000 1.171 116 A CA 1.394 53.249 52.037 -0.304 0.000 0.640 116 A CB -0.499 18.249 19.000 -0.421 0.000 0.811 116 A HN 0.642 nan 8.150 nan 0.000 0.451 117 Q N -1.026 118.605 119.800 -0.281 0.000 2.179 117 Q HA 0.118 4.452 4.340 -0.009 0.000 0.213 117 Q C -0.262 175.660 176.000 -0.130 0.000 0.833 117 Q CA -0.363 55.295 55.803 -0.242 0.000 0.990 117 Q CB 0.305 28.945 28.738 -0.162 0.000 1.132 117 Q HN 0.515 nan 8.270 nan 0.000 0.493 118 N N 1.483 120.129 118.700 -0.090 0.000 2.500 118 N HA 0.008 4.742 4.740 -0.009 0.000 0.236 118 N C 0.850 176.348 175.510 -0.020 0.000 1.022 118 N CA 0.236 53.262 53.050 -0.039 0.000 0.935 118 N CB 1.265 39.742 38.487 -0.018 0.000 1.147 118 N HN 0.144 nan 8.380 nan 0.000 0.512 119 T N -0.535 114.007 114.554 -0.021 0.000 2.881 119 T HA -0.155 4.189 4.350 -0.009 0.000 0.270 119 T C 1.579 176.289 174.700 0.018 0.000 1.068 119 T CA 1.458 63.558 62.100 0.000 0.000 1.131 119 T CB -0.215 68.650 68.868 -0.005 0.000 0.871 119 T HN 0.411 nan 8.240 nan 0.000 0.479 120 S N 0.537 116.246 115.700 0.014 0.000 2.593 120 S HA 0.561 5.026 4.470 -0.009 0.000 0.217 120 S C 1.747 176.360 174.600 0.021 0.000 0.966 120 S CA -0.023 58.189 58.200 0.019 0.000 0.914 120 S CB -0.105 63.104 63.200 0.015 0.000 0.776 120 S HN 0.682 nan 8.310 nan 0.000 0.523 121 A N 1.114 123.948 122.820 0.023 0.000 2.390 121 A HA 0.413 4.727 4.320 -0.009 0.000 0.232 121 A C 0.428 178.032 177.584 0.033 0.000 1.233 121 A CA -0.513 51.538 52.037 0.024 0.000 0.907 121 A CB 0.155 19.167 19.000 0.019 0.000 0.967 121 A HN 0.440 nan 8.150 nan 0.000 0.512 122 N N -0.157 118.572 118.700 0.048 0.000 2.380 122 N HA 0.441 5.175 4.740 -0.009 0.000 0.290 122 N C -1.207 174.323 175.510 0.033 0.000 1.236 122 N CA -0.337 52.742 53.050 0.049 0.000 0.780 122 N CB 1.313 39.883 38.487 0.139 0.000 1.438 122 N HN 0.198 nan 8.380 nan 0.000 0.491 123 Q N 1.118 120.919 119.800 0.001 0.000 3.021 123 Q HA 0.461 4.796 4.340 -0.009 0.000 0.234 123 Q C -1.660 174.325 176.000 -0.025 0.000 0.930 123 Q CA -0.328 55.479 55.803 0.007 0.000 0.714 123 Q CB 1.909 30.657 28.738 0.018 0.000 1.325 123 Q HN 0.323 nan 8.270 nan 0.000 0.473 124 V N 2.717 122.618 119.914 -0.022 0.000 3.023 124 V HA 0.566 4.680 4.120 -0.009 0.000 0.294 124 V C -1.920 174.169 176.094 -0.008 0.000 1.324 124 V CA -0.482 61.787 62.300 -0.051 0.000 0.979 124 V CB 2.212 33.912 31.823 -0.205 0.000 1.093 124 V HN 0.584 nan 8.190 nan 0.000 0.434 125 I N 5.576 126.137 120.570 -0.016 0.000 2.436 125 I HA 0.887 5.051 4.170 -0.009 0.000 0.289 125 I C 0.000 176.115 176.117 -0.004 0.000 1.010 125 I CA -0.455 60.850 61.300 0.008 0.000 1.098 125 I CB 1.879 39.887 38.000 0.013 0.000 1.266 125 I HN 0.892 nan 8.210 nan 0.000 0.434 126 A N 5.517 128.356 122.820 0.033 0.000 2.556 126 A HA 0.845 5.159 4.320 -0.009 0.000 0.294 126 A C -1.470 176.165 177.584 0.085 0.000 1.091 126 A CA -0.527 51.531 52.037 0.035 0.000 0.704 126 A CB 2.077 21.081 19.000 0.006 0.000 1.300 126 A HN 0.350 nan 8.150 nan 0.000 0.406 127 V N 2.368 122.370 119.914 0.147 0.000 2.350 127 V HA 0.404 4.519 4.120 -0.009 0.000 0.285 127 V C -0.165 175.937 176.094 0.013 0.000 1.014 127 V CA -0.354 62.012 62.300 0.110 0.000 0.831 127 V CB 1.062 33.069 31.823 0.305 0.000 1.000 127 V HN 0.999 nan 8.190 nan 0.000 0.433 128 E N 4.164 124.266 120.200 -0.164 0.000 2.214 128 E HA 0.662 5.006 4.350 -0.009 0.000 0.274 128 E C -1.584 174.688 176.600 -0.547 0.000 0.977 128 E CA -0.727 55.576 56.400 -0.162 0.000 0.827 128 E CB 1.770 31.448 29.700 -0.036 0.000 1.130 128 E HN 0.399 nan 8.360 nan 0.000 0.394 129 F N 1.656 121.525 119.950 -0.135 0.000 2.443 129 F HA 0.230 4.751 4.527 -0.010 0.000 0.369 129 F C -0.327 175.455 175.800 -0.030 0.000 1.090 129 F CA -0.949 56.869 58.000 -0.303 0.000 1.129 129 F CB 1.199 39.949 39.000 -0.417 0.000 1.367 129 F HN 0.437 nan 8.300 nan 0.000 0.465 130 D N 1.715 122.119 120.400 0.008 0.000 2.317 130 D HA 0.154 4.789 4.640 -0.009 0.000 0.234 130 D C 1.009 177.450 176.300 0.234 0.000 1.112 130 D CA 0.081 54.106 54.000 0.042 0.000 0.840 130 D CB 1.502 42.105 40.800 -0.329 0.000 1.078 130 D HN 0.572 nan 8.370 nan 0.000 0.486 131 T N 0.768 115.563 114.554 0.402 0.000 3.040 131 T HA 0.189 4.533 4.350 -0.009 0.000 0.250 131 T C 0.395 175.376 174.700 0.469 0.000 1.058 131 T CA -0.335 62.025 62.100 0.432 0.000 0.988 131 T CB -0.049 69.049 68.868 0.383 0.000 0.993 131 T HN 0.198 nan 8.240 nan 0.000 0.519 132 F N 3.031 123.144 119.950 0.270 0.000 2.493 132 F HA 0.523 5.044 4.527 -0.009 0.000 0.329 132 F C -0.753 175.157 175.800 0.184 0.000 1.126 132 F CA -1.973 56.101 58.000 0.123 0.000 0.937 132 F CB 1.583 40.618 39.000 0.060 0.000 1.146 132 F HN 0.192 nan 8.300 nan 0.000 0.442 133 Y N 3.365 123.403 120.300 -0.436 0.000 2.738 133 Y HA 0.665 5.210 4.550 -0.010 0.000 0.249 133 Y C 0.213 175.840 175.900 -0.454 0.000 1.153 133 Y CA -1.046 56.876 58.100 -0.297 0.000 1.165 133 Y CB -1.012 37.377 38.460 -0.118 0.000 1.235 133 Y HN 0.565 nan 8.280 nan 0.000 0.559 134 A N 1.947 124.170 122.820 -0.995 0.000 2.573 134 A HA 0.011 4.326 4.320 -0.009 0.000 0.250 134 A C 1.128 178.514 177.584 -0.330 0.000 1.049 134 A CA 0.034 51.695 52.037 -0.626 0.000 0.767 134 A CB 0.398 19.068 19.000 -0.551 0.000 0.965 134 A HN 0.549 nan 8.150 nan 0.000 0.514 135 Q N 1.582 121.241 119.800 -0.236 0.000 2.500 135 Q HA -0.145 4.189 4.340 -0.009 0.000 0.213 135 Q C 1.115 177.009 176.000 -0.177 0.000 0.974 135 Q CA 1.493 57.177 55.803 -0.198 0.000 0.918 135 Q CB -0.033 28.625 28.738 -0.133 0.000 0.980 135 Q HN 1.009 nan 8.270 nan 0.000 0.505 136 D N -0.818 119.497 120.400 -0.143 0.000 2.216 136 D HA -0.073 4.562 4.640 -0.009 0.000 0.208 136 D C 1.619 177.857 176.300 -0.103 0.000 0.960 136 D CA 1.308 55.250 54.000 -0.097 0.000 0.861 136 D CB -0.031 40.736 40.800 -0.054 0.000 0.985 136 D HN 0.173 nan 8.370 nan 0.000 0.493 137 S N -0.389 115.245 115.700 -0.110 0.000 2.502 137 S HA 0.082 4.546 4.470 -0.009 0.000 0.228 137 S C 1.008 175.404 174.600 -0.340 0.000 1.061 137 S CA -0.364 57.779 58.200 -0.095 0.000 0.935 137 S CB -0.362 62.870 63.200 0.054 0.000 0.809 137 S HN 0.121 nan 8.310 nan 0.000 0.510 138 N N 2.708 121.110 118.700 -0.497 0.000 3.170 138 N HA 0.151 4.886 4.740 -0.009 0.000 0.305 138 N C 0.528 175.343 175.510 -1.158 0.000 1.499 138 N CA 0.455 52.808 53.050 -1.162 0.000 1.110 138 N CB 0.949 39.093 38.487 -0.571 0.000 1.390 138 N HN 0.593 nan 8.380 nan 0.000 0.508 139 T N -2.204 111.789 114.554 -0.936 0.000 2.946 139 T HA -0.142 4.202 4.350 -0.009 0.000 0.271 139 T C 1.471 175.980 174.700 -0.319 0.000 1.104 139 T CA 0.694 62.525 62.100 -0.449 0.000 1.114 139 T CB -0.400 68.350 68.868 -0.196 0.000 0.867 139 T HN 0.644 nan 8.240 nan 0.000 0.513 140 W N 1.040 122.317 121.300 -0.039 0.000 3.003 140 W HA 0.464 5.118 4.660 -0.009 0.000 0.257 140 W C -0.411 176.053 176.519 -0.091 0.000 1.308 140 W CA -0.957 56.348 57.345 -0.068 0.000 1.529 140 W CB -0.276 29.135 29.460 -0.082 0.000 1.115 140 W HN -0.068 nan 8.180 nan 0.000 0.659 141 D N 3.022 123.266 120.400 -0.260 0.000 2.283 141 D HA 0.178 4.813 4.640 -0.009 0.000 0.248 141 D C -1.865 174.259 176.300 -0.293 0.000 1.072 141 D CA -1.701 52.200 54.000 -0.164 0.000 0.929 141 D CB 0.897 41.664 40.800 -0.054 0.000 1.182 141 D HN -0.127 nan 8.370 nan 0.000 0.433 142 P HA 0.078 nan 4.420 nan 0.000 0.274 142 P C -0.201 176.673 177.300 -0.710 0.000 1.246 142 P CA -0.434 62.262 63.100 -0.674 0.000 0.795 142 P CB 0.710 31.806 31.700 -1.008 0.000 1.006 143 N N 1.054 119.389 118.700 -0.608 0.000 3.243 143 N HA 0.128 4.862 4.740 -0.009 0.000 0.310 143 N C -1.158 174.062 175.510 -0.482 0.000 1.313 143 N CA -0.186 52.688 53.050 -0.292 0.000 1.204 143 N CB -1.203 37.260 38.487 -0.040 0.000 1.483 143 N HN 0.309 nan 8.380 nan 0.000 0.553 144 Y N -3.132 116.644 120.300 -0.873 0.000 2.717 144 Y HA 0.416 4.961 4.550 -0.009 0.000 0.345 144 Y C -3.155 172.311 175.900 -0.723 0.000 1.187 144 Y CA -2.395 55.033 58.100 -1.121 0.000 1.128 144 Y CB -0.089 38.144 38.460 -0.380 0.000 1.360 144 Y HN -0.086 nan 8.280 nan 0.000 0.467 145 P HA 0.137 nan 4.420 nan 0.000 0.267 145 P C -0.837 176.753 177.300 0.482 0.000 1.200 145 P CA 1.048 64.274 63.100 0.210 0.000 0.772 145 P CB 0.673 32.469 31.700 0.161 0.000 0.855 146 H N 0.365 119.692 119.070 0.429 0.000 3.003 146 H HA 0.498 5.048 4.556 -0.009 0.000 0.327 146 H C -1.265 174.172 175.328 0.183 0.000 1.353 146 H CA -1.026 55.240 56.048 0.363 0.000 1.142 146 H CB 0.495 30.398 29.762 0.234 0.000 1.864 146 H HN 0.218 nan 8.280 nan 0.000 0.529 147 I N 0.960 121.568 120.570 0.063 0.000 2.377 147 I HA 0.576 4.740 4.170 -0.009 0.000 0.293 147 I C 0.418 176.482 176.117 -0.089 0.000 0.987 147 I CA -0.433 60.667 61.300 -0.334 0.000 1.185 147 I CB 1.922 39.632 38.000 -0.483 0.000 1.341 147 I HN 0.788 nan 8.210 nan 0.000 0.455 148 G N 6.111 114.825 108.800 -0.143 0.000 2.619 148 G HA2 0.728 4.683 3.960 -0.009 0.000 0.296 148 G HA3 0.728 4.683 3.960 -0.009 0.000 0.296 148 G C -1.203 173.659 174.900 -0.062 0.000 1.334 148 G CA -0.544 44.549 45.100 -0.012 0.000 0.934 148 G HN 0.439 nan 8.290 nan 0.000 0.476 149 I N 1.425 121.970 120.570 -0.042 0.000 2.339 149 I HA 0.262 4.427 4.170 -0.009 0.000 0.290 149 I C -1.022 175.042 176.117 -0.088 0.000 0.994 149 I CA -0.721 60.553 61.300 -0.044 0.000 1.191 149 I CB 1.812 39.788 38.000 -0.040 0.000 1.343 149 I HN 0.209 nan 8.210 nan 0.000 0.458 150 D N 6.541 126.920 120.400 -0.035 0.000 2.303 150 D HA 0.371 5.005 4.640 -0.009 0.000 0.236 150 D C -0.578 175.721 176.300 -0.001 0.000 1.068 150 D CA -0.151 53.835 54.000 -0.023 0.000 0.830 150 D CB 2.532 43.373 40.800 0.068 0.000 1.109 150 D HN 0.035 nan 8.370 nan 0.000 0.496 151 V N 4.019 123.906 119.914 -0.045 0.000 2.305 151 V HA 0.199 4.314 4.120 -0.009 0.000 0.275 151 V C 0.172 176.283 176.094 0.028 0.000 1.020 151 V CA -0.836 61.458 62.300 -0.009 0.000 0.811 151 V CB 0.620 32.412 31.823 -0.051 0.000 1.031 151 V HN 0.542 nan 8.190 nan 0.000 0.439 152 N N 1.672 120.441 118.700 0.114 0.000 2.753 152 N HA -0.181 4.554 4.740 -0.009 0.000 0.251 152 N C 0.037 175.635 175.510 0.146 0.000 1.097 152 N CA 1.609 54.760 53.050 0.169 0.000 0.786 152 N CB -0.722 37.810 38.487 0.076 0.000 1.137 152 N HN 0.801 nan 8.380 nan 0.000 0.566 153 S N -1.053 114.637 115.700 -0.017 0.000 2.543 153 S HA 0.505 4.969 4.470 -0.009 0.000 0.274 153 S C 0.364 174.401 174.600 -0.939 0.000 1.149 153 S CA -0.702 57.180 58.200 -0.529 0.000 0.866 153 S CB 1.098 64.116 63.200 -0.304 0.000 1.111 153 S HN 0.025 nan 8.310 nan 0.000 0.457 154 I N 2.813 122.520 120.570 -1.438 0.000 3.111 154 I HA 0.269 4.433 4.170 -0.009 0.000 0.272 154 I C 1.134 176.844 176.117 -0.679 0.000 1.268 154 I CA 0.686 61.275 61.300 -1.186 0.000 1.467 154 I CB -0.246 36.870 38.000 -1.474 0.000 1.087 154 I HN 0.608 nan 8.210 nan 0.000 0.467 155 R N 1.039 121.248 120.500 -0.484 0.000 2.248 155 R HA 0.250 4.584 4.340 -0.009 0.000 0.337 155 R C -0.156 176.063 176.300 -0.135 0.000 1.106 155 R CA -0.150 55.850 56.100 -0.166 0.000 0.959 155 R CB 0.217 30.470 30.300 -0.078 0.000 1.075 155 R HN 0.197 nan 8.270 nan 0.000 0.480 156 S N 2.434 118.089 115.700 -0.074 0.000 2.558 156 S HA -0.079 4.386 4.470 -0.009 0.000 0.291 156 S C 1.660 176.195 174.600 -0.108 0.000 1.306 156 S CA -0.177 57.976 58.200 -0.079 0.000 1.056 156 S CB 1.199 64.391 63.200 -0.013 0.000 0.836 156 S HN 0.618 nan 8.310 nan 0.000 0.504 157 V N -0.903 118.895 119.914 -0.193 0.000 3.129 157 V HA 0.320 4.435 4.120 -0.009 0.000 0.259 157 V C 0.415 176.416 176.094 -0.155 0.000 1.116 157 V CA 0.977 63.131 62.300 -0.243 0.000 1.127 157 V CB -0.685 30.786 31.823 -0.585 0.000 0.742 157 V HN 0.626 nan 8.190 nan 0.000 0.474 158 K N 0.794 121.125 120.400 -0.115 0.000 2.557 158 K HA 0.609 4.924 4.320 -0.009 0.000 0.257 158 K C -0.655 175.960 176.600 0.025 0.000 0.933 158 K CA 0.442 56.731 56.287 0.005 0.000 0.820 158 K CB 2.066 34.612 32.500 0.078 0.000 1.330 158 K HN 0.520 nan 8.250 nan 0.000 0.432 159 T N -0.949 113.643 114.554 0.064 0.000 2.864 159 T HA 0.789 5.134 4.350 -0.009 0.000 0.299 159 T C -1.391 173.401 174.700 0.153 0.000 1.166 159 T CA -0.858 61.305 62.100 0.105 0.000 1.007 159 T CB 1.619 70.535 68.868 0.081 0.000 1.219 159 T HN 0.414 nan 8.240 nan 0.000 0.506 160 V N 0.636 120.674 119.914 0.207 0.000 2.888 160 V HA 0.628 4.742 4.120 -0.009 0.000 0.309 160 V C -0.507 175.781 176.094 0.324 0.000 1.114 160 V CA -1.079 61.358 62.300 0.229 0.000 0.940 160 V CB 1.942 33.888 31.823 0.205 0.000 1.021 160 V HN 1.207 nan 8.190 nan 0.000 0.426 161 K N 4.462 125.019 120.400 0.261 0.000 2.448 161 K HA 0.174 4.488 4.320 -0.009 0.000 0.278 161 K C -1.232 175.602 176.600 0.391 0.000 1.009 161 K CA -0.011 56.414 56.287 0.229 0.000 0.995 161 K CB 0.522 32.923 32.500 -0.165 0.000 0.917 161 K HN 0.677 nan 8.250 nan 0.000 0.481 162 W N 3.501 124.879 121.300 0.129 0.000 2.962 162 W HA 0.353 5.008 4.660 -0.009 0.000 0.341 162 W C -1.580 174.967 176.519 0.047 0.000 1.155 162 W CA -0.769 56.543 57.345 -0.056 0.000 1.165 162 W CB 1.434 30.794 29.460 -0.167 0.000 1.435 162 W HN 0.515 nan 8.180 nan 0.000 0.546 163 D N 3.729 123.762 120.400 -0.613 0.000 2.344 163 D HA 0.208 4.842 4.640 -0.009 0.000 0.239 163 D C -0.656 175.050 176.300 -0.989 0.000 1.064 163 D CA -0.672 53.027 54.000 -0.501 0.000 0.829 163 D CB 1.901 42.663 40.800 -0.063 0.000 1.129 163 D HN 0.306 nan 8.370 nan 0.000 0.506 164 R N 2.444 122.481 120.500 -0.773 0.000 2.298 164 R HA 0.291 4.626 4.340 -0.009 0.000 0.310 164 R C -0.432 175.681 176.300 -0.312 0.000 1.068 164 R CA -0.351 55.358 56.100 -0.650 0.000 0.957 164 R CB 0.649 30.737 30.300 -0.352 0.000 1.003 164 R HN 0.321 nan 8.270 nan 0.000 0.454 165 R N 3.439 123.812 120.500 -0.212 0.000 2.371 165 R HA 0.097 4.432 4.340 -0.009 0.000 0.312 165 R C -1.197 175.054 176.300 -0.082 0.000 0.980 165 R CA -0.809 55.163 56.100 -0.213 0.000 0.867 165 R CB 1.341 31.360 30.300 -0.470 0.000 1.163 165 R HN 0.675 nan 8.270 nan 0.000 0.492 166 D N 1.141 121.505 120.400 -0.061 0.000 2.531 166 D HA 0.065 4.699 4.640 -0.009 0.000 0.239 166 D C 1.312 177.606 176.300 -0.009 0.000 1.144 166 D CA 2.189 56.178 54.000 -0.018 0.000 0.869 166 D CB 0.578 41.364 40.800 -0.024 0.000 1.160 166 D HN 0.739 nan 8.370 nan 0.000 0.484 167 G N 2.886 111.700 108.800 0.023 0.000 2.184 167 G HA2 -0.324 3.630 3.960 -0.009 0.000 0.264 167 G HA3 -0.324 3.630 3.960 -0.009 0.000 0.264 167 G C 0.227 175.147 174.900 0.034 0.000 0.975 167 G CA 0.306 45.423 45.100 0.028 0.000 0.642 167 G HN 0.594 nan 8.290 nan 0.000 0.536 168 Q N 0.748 120.569 119.800 0.035 0.000 2.257 168 Q HA 0.563 4.898 4.340 -0.009 0.000 0.255 168 Q C -0.160 175.917 176.000 0.129 0.000 0.920 168 Q CA -0.303 55.536 55.803 0.060 0.000 0.927 168 Q CB 1.490 30.215 28.738 -0.021 0.000 1.229 168 Q HN 0.251 nan 8.270 nan 0.000 0.433 169 S N 2.077 117.833 115.700 0.094 0.000 2.549 169 S HA 0.230 4.694 4.470 -0.009 0.000 0.279 169 S C -0.525 174.064 174.600 -0.019 0.000 1.321 169 S CA -0.490 57.715 58.200 0.008 0.000 1.054 169 S CB 0.355 63.564 63.200 0.015 0.000 0.899 169 S HN 0.366 nan 8.310 nan 0.000 0.497 170 L N 4.466 125.482 121.223 -0.345 0.000 2.296 170 L HA 0.469 4.803 4.340 -0.009 0.000 0.286 170 L C -0.682 175.929 176.870 -0.430 0.000 1.023 170 L CA -0.325 54.205 54.840 -0.516 0.000 0.812 170 L CB 0.940 42.493 42.059 -0.842 0.000 1.223 170 L HN 0.461 nan 8.230 nan 0.000 0.421 171 N N 4.350 122.891 118.700 -0.265 0.000 2.434 171 N HA 0.474 5.209 4.740 -0.009 0.000 0.272 171 N C -1.148 174.210 175.510 -0.253 0.000 1.040 171 N CA -0.243 52.688 53.050 -0.199 0.000 0.956 171 N CB 2.135 40.564 38.487 -0.098 0.000 1.108 171 N HN 0.364 nan 8.380 nan 0.000 0.481 172 V N 2.382 122.056 119.914 -0.401 0.000 2.735 172 V HA 0.460 4.575 4.120 -0.009 0.000 0.310 172 V C -0.504 175.320 176.094 -0.451 0.000 1.061 172 V CA -0.896 61.115 62.300 -0.481 0.000 0.913 172 V CB 2.154 33.458 31.823 -0.864 0.000 1.005 172 V HN 0.420 nan 8.190 nan 0.000 0.428 173 L N 5.249 126.344 121.223 -0.212 0.000 2.376 173 L HA 0.767 5.102 4.340 -0.009 0.000 0.275 173 L C -0.876 175.981 176.870 -0.021 0.000 0.987 173 L CA -0.105 54.670 54.840 -0.108 0.000 0.828 173 L CB 1.830 43.855 42.059 -0.056 0.000 1.249 173 L HN 0.458 nan 8.230 nan 0.000 0.409 174 V N 3.750 123.687 119.914 0.038 0.000 2.448 174 V HA 0.755 4.870 4.120 -0.009 0.000 0.295 174 V C -0.043 176.127 176.094 0.126 0.000 1.025 174 V CA -0.187 62.201 62.300 0.147 0.000 0.859 174 V CB 1.882 33.870 31.823 0.275 0.000 0.988 174 V HN 0.884 nan 8.190 nan 0.000 0.431 175 T N 1.831 116.417 114.554 0.053 0.000 2.900 175 T HA 0.764 5.109 4.350 -0.009 0.000 0.295 175 T C -1.205 173.387 174.700 -0.180 0.000 1.044 175 T CA -0.590 61.455 62.100 -0.090 0.000 0.995 175 T CB 1.997 70.808 68.868 -0.095 0.000 1.072 175 T HN 0.370 nan 8.240 nan 0.000 0.473 176 F N 2.994 122.540 119.950 -0.674 0.000 2.518 176 F HA 0.594 5.115 4.527 -0.010 0.000 0.323 176 F C -0.752 174.802 175.800 -0.410 0.000 1.129 176 F CA -1.174 56.443 58.000 -0.639 0.000 0.920 176 F CB 1.737 40.039 39.000 -1.163 0.000 1.160 176 F HN 0.719 nan 8.300 nan 0.000 0.440 177 N N 8.213 126.321 118.700 -0.986 0.000 2.476 177 N HA 0.325 5.059 4.740 -0.009 0.000 0.257 177 N C -2.120 172.809 175.510 -0.969 0.000 0.970 177 N CA -2.299 50.321 53.050 -0.717 0.000 0.938 177 N CB 2.223 40.459 38.487 -0.419 0.000 1.144 177 N HN 0.351 nan 8.380 nan 0.000 0.500 178 P HA -0.099 nan 4.420 nan 0.000 0.222 178 P C 1.182 178.340 177.300 -0.237 0.000 1.147 178 P CA 0.716 63.585 63.100 -0.385 0.000 0.790 178 P CB 0.585 32.240 31.700 -0.074 0.000 0.780 179 S N 0.053 115.619 115.700 -0.223 0.000 2.368 179 S HA -0.083 4.381 4.470 -0.009 0.000 0.224 179 S C 1.873 176.385 174.600 -0.147 0.000 1.029 179 S CA 2.198 60.313 58.200 -0.142 0.000 0.988 179 S CB -0.916 62.213 63.200 -0.119 0.000 0.838 179 S HN 0.373 nan 8.310 nan 0.000 0.462 180 T N -2.217 112.215 114.554 -0.204 0.000 3.001 180 T HA 0.369 4.713 4.350 -0.009 0.000 0.251 180 T C 0.697 175.286 174.700 -0.186 0.000 1.040 180 T CA -0.039 61.959 62.100 -0.169 0.000 0.985 180 T CB -0.179 68.594 68.868 -0.158 0.000 1.011 180 T HN 0.475 nan 8.240 nan 0.000 0.509 181 R N 0.636 120.956 120.500 -0.299 0.000 3.951 181 R HA -0.101 4.233 4.340 -0.009 0.000 0.352 181 R C -1.038 175.190 176.300 -0.120 0.000 1.178 181 R CA 0.482 56.449 56.100 -0.222 0.000 0.949 181 R CB -2.133 28.158 30.300 -0.015 0.000 1.452 181 R HN 0.412 nan 8.270 nan 0.000 0.540 182 N N 1.102 119.656 118.700 -0.244 0.000 2.455 182 N HA 0.223 4.958 4.740 -0.009 0.000 0.280 182 N C -0.630 174.880 175.510 -0.000 0.000 1.055 182 N CA -0.384 52.616 53.050 -0.082 0.000 0.961 182 N CB 1.272 39.703 38.487 -0.094 0.000 1.121 182 N HN 0.034 nan 8.380 nan 0.000 0.476 183 L N 3.101 124.451 121.223 0.212 0.000 2.262 183 L HA 0.401 4.735 4.340 -0.009 0.000 0.288 183 L C -0.742 176.231 176.870 0.171 0.000 1.035 183 L CA -0.286 54.726 54.840 0.286 0.000 0.820 183 L CB 0.412 42.697 42.059 0.377 0.000 1.204 183 L HN 0.358 nan 8.230 nan 0.000 0.424 184 D N 4.261 124.723 120.400 0.103 0.000 2.185 184 D HA 0.518 5.153 4.640 -0.009 0.000 0.247 184 D C -0.909 175.450 176.300 0.098 0.000 1.027 184 D CA -0.137 53.911 54.000 0.079 0.000 0.861 184 D CB 2.666 43.480 40.800 0.024 0.000 1.202 184 D HN 0.253 nan 8.370 nan 0.000 0.453 185 V N 1.812 121.785 119.914 0.099 0.000 2.531 185 V HA 0.395 4.509 4.120 -0.009 0.000 0.301 185 V C -0.219 175.927 176.094 0.086 0.000 1.034 185 V CA -0.764 61.599 62.300 0.106 0.000 0.865 185 V CB 2.173 34.064 31.823 0.113 0.000 0.995 185 V HN 0.284 nan 8.190 nan 0.000 0.424 186 V N 3.703 123.659 119.914 0.069 0.000 2.483 186 V HA 0.872 4.987 4.120 -0.009 0.000 0.297 186 V C 0.034 176.162 176.094 0.057 0.000 1.027 186 V CA -0.415 61.923 62.300 0.064 0.000 0.855 186 V CB 1.780 33.621 31.823 0.029 0.000 0.995 186 V HN 1.018 nan 8.190 nan 0.000 0.424 187 A N 3.528 126.418 122.820 0.117 0.000 2.371 187 A HA 0.986 5.300 4.320 -0.009 0.000 0.311 187 A C -0.146 177.517 177.584 0.132 0.000 1.068 187 A CA -0.405 51.687 52.037 0.092 0.000 0.744 187 A CB 1.858 20.944 19.000 0.143 0.000 1.239 187 A HN 0.992 nan 8.150 nan 0.000 0.435 188 T N -0.737 113.816 114.554 -0.002 0.000 2.933 188 T HA 0.683 5.027 4.350 -0.009 0.000 0.305 188 T C -0.838 173.826 174.700 -0.060 0.000 1.092 188 T CA -0.448 61.665 62.100 0.021 0.000 1.008 188 T CB 0.722 69.606 68.868 0.027 0.000 1.102 188 T HN 0.434 nan 8.240 nan 0.000 0.469 189 Y N 1.020 121.415 120.300 0.158 0.000 2.374 189 Y HA 0.381 4.925 4.550 -0.009 0.000 0.322 189 Y C 2.375 178.307 175.900 0.053 0.000 1.275 189 Y CA -0.217 57.946 58.100 0.104 0.000 1.307 189 Y CB 1.529 40.069 38.460 0.132 0.000 1.282 189 Y HN 0.930 nan 8.280 nan 0.000 0.509 190 S N -0.807 115.030 115.700 0.228 0.000 2.419 190 S HA -0.229 4.235 4.470 -0.009 0.000 0.235 190 S C 1.038 175.694 174.600 0.094 0.000 1.019 190 S CA 1.638 59.909 58.200 0.119 0.000 0.982 190 S CB -0.485 62.768 63.200 0.088 0.000 0.789 190 S HN 0.836 nan 8.310 nan 0.000 0.490 191 D N 0.325 120.790 120.400 0.109 0.000 2.349 191 D HA 0.259 4.893 4.640 -0.009 0.000 0.224 191 D C 1.422 177.760 176.300 0.063 0.000 1.029 191 D CA 0.649 54.689 54.000 0.067 0.000 0.879 191 D CB -0.656 40.172 40.800 0.045 0.000 0.906 191 D HN 0.631 nan 8.370 nan 0.000 0.528 192 G N -0.667 108.183 108.800 0.083 0.000 2.176 192 G HA2 -0.250 3.704 3.960 -0.009 0.000 0.232 192 G HA3 -0.250 3.704 3.960 -0.009 0.000 0.232 192 G C 0.381 175.308 174.900 0.045 0.000 0.986 192 G CA 0.115 45.246 45.100 0.053 0.000 0.643 192 G HN 0.423 nan 8.290 nan 0.000 0.522 193 T N 1.647 116.257 114.554 0.093 0.000 2.867 193 T HA 0.426 4.770 4.350 -0.009 0.000 0.297 193 T C 0.443 175.123 174.700 -0.033 0.000 0.989 193 T CA 0.513 62.634 62.100 0.036 0.000 1.159 193 T CB 1.185 70.158 68.868 0.176 0.000 0.928 193 T HN 0.551 nan 8.240 nan 0.000 0.538 194 R N 2.283 122.645 120.500 -0.230 0.000 2.670 194 R HA 0.517 4.851 4.340 -0.009 0.000 0.289 194 R C -1.655 174.396 176.300 -0.415 0.000 0.965 194 R CA -0.738 55.248 56.100 -0.190 0.000 0.899 194 R CB 1.143 31.399 30.300 -0.073 0.000 1.173 194 R HN 0.599 nan 8.270 nan 0.000 0.456 195 Y N 0.992 121.354 120.300 0.103 0.000 2.442 195 Y HA 0.394 4.938 4.550 -0.009 0.000 0.344 195 Y C -0.497 175.448 175.900 0.075 0.000 0.976 195 Y CA -0.821 57.351 58.100 0.120 0.000 1.040 195 Y CB 2.442 41.015 38.460 0.189 0.000 1.228 195 Y HN 0.459 nan 8.280 nan 0.000 0.451 196 E N 1.781 122.100 120.200 0.198 0.000 2.314 196 E HA 0.720 5.064 4.350 -0.009 0.000 0.272 196 E C -1.699 174.973 176.600 0.120 0.000 0.884 196 E CA -1.089 55.388 56.400 0.128 0.000 0.753 196 E CB 3.476 33.224 29.700 0.079 0.000 1.213 196 E HN 0.344 nan 8.360 nan 0.000 0.432 197 V N 1.531 121.506 119.914 0.102 0.000 2.969 197 V HA 0.673 4.787 4.120 -0.009 0.000 0.304 197 V C -1.626 174.531 176.094 0.106 0.000 1.192 197 V CA -0.249 62.111 62.300 0.101 0.000 0.962 197 V CB 2.149 34.026 31.823 0.090 0.000 1.045 197 V HN 0.867 nan 8.190 nan 0.000 0.428 198 S N 5.262 121.035 115.700 0.122 0.000 2.618 198 S HA 0.893 5.358 4.470 -0.009 0.000 0.277 198 S C -1.396 173.337 174.600 0.222 0.000 1.138 198 S CA -0.691 57.594 58.200 0.142 0.000 0.844 198 S CB 2.111 65.362 63.200 0.085 0.000 1.127 198 S HN 1.609 nan 8.310 nan 0.000 0.474 199 Y N 0.031 120.370 120.300 0.065 0.000 2.521 199 Y HA 0.489 5.033 4.550 -0.010 0.000 0.332 199 Y C -1.269 174.679 175.900 0.080 0.000 1.121 199 Y CA -0.465 57.674 58.100 0.065 0.000 1.037 199 Y CB 1.565 40.066 38.460 0.069 0.000 1.330 199 Y HN 0.979 nan 8.280 nan 0.000 0.452 200 E N 4.618 124.499 120.200 -0.531 0.000 2.167 200 E HA 0.563 4.907 4.350 -0.009 0.000 0.284 200 E C -1.888 174.553 176.600 -0.265 0.000 1.016 200 E CA -0.514 55.706 56.400 -0.299 0.000 0.817 200 E CB 1.388 30.916 29.700 -0.288 0.000 1.080 200 E HN 0.526 nan 8.360 nan 0.000 0.397 201 V N 4.423 124.403 119.914 0.110 0.000 2.851 201 V HA 0.204 4.318 4.120 -0.009 0.000 0.307 201 V C -1.591 174.619 176.094 0.192 0.000 1.129 201 V CA -0.878 61.541 62.300 0.198 0.000 0.932 201 V CB 2.152 34.179 31.823 0.339 0.000 1.024 201 V HN 0.767 nan 8.190 nan 0.000 0.426 202 D N 4.541 124.994 120.400 0.089 0.000 2.411 202 D HA 0.194 4.828 4.640 -0.009 0.000 0.225 202 D C 1.216 177.480 176.300 -0.061 0.000 1.156 202 D CA 0.342 54.362 54.000 0.034 0.000 0.874 202 D CB 1.674 42.455 40.800 -0.032 0.000 1.034 202 D HN 0.604 nan 8.370 nan 0.000 0.502 203 V N 3.122 122.967 119.914 -0.115 0.000 2.568 203 V HA -0.216 3.898 4.120 -0.009 0.000 0.253 203 V C 2.039 177.937 176.094 -0.327 0.000 1.072 203 V CA 1.142 63.312 62.300 -0.216 0.000 1.084 203 V CB -0.637 30.996 31.823 -0.317 0.000 0.676 203 V HN 0.387 nan 8.190 nan 0.000 0.469 204 R N 1.941 122.097 120.500 -0.572 0.000 2.152 204 R HA -0.073 4.261 4.340 -0.009 0.000 0.232 204 R C 2.394 178.322 176.300 -0.620 0.000 1.117 204 R CA 1.649 57.047 56.100 -1.170 0.000 0.981 204 R CB -0.516 29.043 30.300 -1.236 0.000 0.870 204 R HN 0.805 nan 8.270 nan 0.000 0.451 205 S N -0.964 114.554 115.700 -0.303 0.000 2.575 205 S HA 0.103 4.567 4.470 -0.009 0.000 0.215 205 S C 1.476 176.047 174.600 -0.048 0.000 0.966 205 S CA -0.149 57.969 58.200 -0.136 0.000 0.911 205 S CB 0.674 63.821 63.200 -0.088 0.000 0.780 205 S HN 0.014 nan 8.310 nan 0.000 0.514 206 V N 0.243 120.130 119.914 -0.045 0.000 3.219 206 V HA 0.448 4.562 4.120 -0.009 0.000 0.240 206 V C 0.353 176.480 176.094 0.054 0.000 1.222 206 V CA 0.315 62.621 62.300 0.010 0.000 1.181 206 V CB 0.075 31.900 31.823 0.004 0.000 0.941 206 V HN 0.389 nan 8.190 nan 0.000 0.471 207 L N 1.678 122.955 121.223 0.091 0.000 2.323 207 L HA 0.531 4.865 4.340 -0.009 0.000 0.265 207 L C -2.469 174.645 176.870 0.408 0.000 1.012 207 L CA -1.924 53.024 54.840 0.180 0.000 0.820 207 L CB 2.389 44.529 42.059 0.134 0.000 1.334 207 L HN 0.017 nan 8.230 nan 0.000 0.427 208 P HA 0.081 nan 4.420 nan 0.000 0.274 208 P C -0.196 177.190 177.300 0.143 0.000 1.260 208 P CA -0.232 63.032 63.100 0.272 0.000 0.793 208 P CB 0.857 32.639 31.700 0.136 0.000 1.048 209 E N -0.505 119.465 120.200 -0.383 0.000 2.110 209 E HA -0.140 4.205 4.350 -0.009 0.000 0.193 209 E C -0.058 176.317 176.600 -0.375 0.000 0.988 209 E CA 1.433 57.302 56.400 -0.884 0.000 0.804 209 E CB -0.106 29.090 29.700 -0.839 0.000 0.745 209 E HN 0.471 nan 8.360 nan 0.000 0.458 210 W N 0.622 121.851 121.300 -0.118 0.000 2.573 210 W HA 0.391 5.048 4.660 -0.005 0.000 0.326 210 W C -0.208 176.291 176.519 -0.034 0.000 1.049 210 W CA -0.741 56.571 57.345 -0.055 0.000 1.220 210 W CB 1.296 30.682 29.460 -0.123 0.000 1.373 210 W HN -0.242 nan 8.180 nan 0.000 0.507 211 V N 0.094 120.121 119.914 0.188 0.000 3.165 211 V HA 0.715 4.829 4.120 -0.009 0.000 0.309 211 V C -0.815 175.293 176.094 0.025 0.000 1.267 211 V CA -1.868 60.472 62.300 0.067 0.000 1.067 211 V CB 2.189 34.010 31.823 -0.003 0.000 1.082 211 V HN 0.566 nan 8.190 nan 0.000 0.451 212 R N -0.029 120.422 120.500 -0.081 0.000 2.750 212 R HA 0.864 5.198 4.340 -0.009 0.000 0.281 212 R C -1.196 174.915 176.300 -0.315 0.000 0.972 212 R CA -0.588 55.433 56.100 -0.131 0.000 0.912 212 R CB 2.334 32.560 30.300 -0.122 0.000 1.187 212 R HN 1.013 nan 8.270 nan 0.000 0.464 213 V N -1.074 118.656 119.914 -0.306 0.000 2.815 213 V HA 1.032 5.146 4.120 -0.009 0.000 0.314 213 V C 0.036 175.880 176.094 -0.416 0.000 1.064 213 V CA -0.319 61.684 62.300 -0.494 0.000 0.952 213 V CB 1.634 33.238 31.823 -0.364 0.000 1.020 213 V HN 0.950 nan 8.190 nan 0.000 0.439 214 G N 1.590 109.850 108.800 -0.901 0.000 2.435 214 G HA2 0.629 4.583 3.960 -0.009 0.000 0.296 214 G HA3 0.629 4.583 3.960 -0.009 0.000 0.296 214 G C -2.079 172.243 174.900 -0.964 0.000 1.240 214 G CA -0.636 44.027 45.100 -0.728 0.000 0.872 214 G HN 0.726 nan 8.290 nan 0.000 0.480 215 F N -0.150 119.630 119.950 -0.283 0.000 2.588 215 F HA 0.851 5.372 4.527 -0.010 0.000 0.314 215 F C 0.400 176.230 175.800 0.050 0.000 1.069 215 F CA -0.768 57.165 58.000 -0.112 0.000 0.931 215 F CB 2.625 41.401 39.000 -0.374 0.000 1.260 215 F HN 0.548 nan 8.300 nan 0.000 0.465 216 S N 0.886 116.645 115.700 0.099 0.000 2.564 216 S HA 0.950 5.414 4.470 -0.009 0.000 0.274 216 S C -1.482 173.025 174.600 -0.156 0.000 1.124 216 S CA -0.250 57.881 58.200 -0.116 0.000 0.869 216 S CB 1.584 64.528 63.200 -0.426 0.000 1.105 216 S HN 1.134 nan 8.310 nan 0.000 0.472 217 A N 1.554 124.244 122.820 -0.216 0.000 2.612 217 A HA 0.985 5.299 4.320 -0.009 0.000 0.293 217 A C -0.974 176.395 177.584 -0.358 0.000 1.075 217 A CA -0.164 51.647 52.037 -0.377 0.000 0.680 217 A CB 1.142 19.828 19.000 -0.523 0.000 1.279 217 A HN 1.789 nan 8.150 nan 0.000 0.411 218 A N 0.017 122.585 122.820 -0.420 0.000 2.612 218 A HA 0.889 5.204 4.320 -0.009 0.000 0.293 218 A C -0.736 176.793 177.584 -0.092 0.000 1.075 218 A CA -0.268 51.649 52.037 -0.200 0.000 0.680 218 A CB 1.376 20.312 19.000 -0.106 0.000 1.279 218 A HN 1.538 nan 8.150 nan 0.000 0.411 219 S N -0.362 115.344 115.700 0.010 0.000 2.619 219 S HA 0.652 5.117 4.470 -0.009 0.000 0.280 219 S C 0.545 175.161 174.600 0.028 0.000 1.150 219 S CA -0.009 58.242 58.200 0.085 0.000 0.978 219 S CB 1.652 64.968 63.200 0.192 0.000 1.041 219 S HN 1.420 nan 8.310 nan 0.000 0.485 220 G N 1.339 110.128 108.800 -0.018 0.000 3.380 220 G HA2 0.231 4.185 3.960 -0.009 0.000 0.188 220 G HA3 0.231 4.185 3.960 -0.009 0.000 0.188 220 G C 0.594 175.480 174.900 -0.024 0.000 1.892 220 G CA -0.123 44.955 45.100 -0.036 0.000 0.912 220 G HN 0.655 nan 8.290 nan 0.000 0.609 221 E N -0.090 120.069 120.200 -0.069 0.000 2.208 221 E HA 0.008 4.353 4.350 -0.009 0.000 0.193 221 E C 0.520 177.143 176.600 0.038 0.000 0.988 221 E CA 0.486 56.877 56.400 -0.017 0.000 0.828 221 E CB 0.183 29.862 29.700 -0.035 0.000 0.763 221 E HN 0.190 nan 8.360 nan 0.000 0.478 222 Q N -0.103 119.623 119.800 -0.123 0.000 2.226 222 Q HA 0.326 4.661 4.340 -0.009 0.000 0.256 222 Q C -0.704 175.298 176.000 0.003 0.000 0.962 222 Q CA -0.480 55.228 55.803 -0.157 0.000 0.887 222 Q CB 1.351 29.851 28.738 -0.397 0.000 1.282 222 Q HN 0.075 nan 8.270 nan 0.000 0.449 223 Y N -1.942 118.328 120.300 -0.049 0.000 2.644 223 Y HA 0.690 5.234 4.550 -0.009 0.000 0.338 223 Y C -0.726 175.178 175.900 0.007 0.000 1.119 223 Y CA -1.208 56.893 58.100 0.002 0.000 1.060 223 Y CB 1.413 39.876 38.460 0.005 0.000 1.294 223 Y HN 0.596 nan 8.280 nan 0.000 0.472 224 Q N -0.807 119.082 119.800 0.149 0.000 2.721 224 Q HA 0.462 4.796 4.340 -0.009 0.000 0.282 224 Q C -1.633 174.323 176.000 -0.072 0.000 0.932 224 Q CA -0.961 54.837 55.803 -0.009 0.000 0.816 224 Q CB 1.658 30.321 28.738 -0.125 0.000 1.506 224 Q HN 0.913 nan 8.270 nan 0.000 0.399 225 T N -0.995 113.515 114.554 -0.074 0.000 2.904 225 T HA 0.478 4.823 4.350 -0.009 0.000 0.290 225 T C -0.589 173.982 174.700 -0.216 0.000 1.018 225 T CA -0.241 61.841 62.100 -0.030 0.000 1.075 225 T CB 0.382 69.268 68.868 0.030 0.000 0.986 225 T HN 0.621 nan 8.240 nan 0.000 0.523 226 H N 0.326 119.439 119.070 0.072 0.000 2.675 226 H HA 0.387 4.938 4.556 -0.009 0.000 0.258 226 H C -0.430 174.916 175.328 0.029 0.000 1.271 226 H CA -0.558 55.526 56.048 0.060 0.000 1.462 226 H CB 0.531 30.294 29.762 0.002 0.000 1.467 226 H HN 0.650 nan 8.280 nan 0.000 0.501 227 T N 3.547 118.188 114.554 0.145 0.000 2.738 227 T HA 0.162 4.507 4.350 -0.009 0.000 0.298 227 T C 0.051 174.812 174.700 0.102 0.000 0.962 227 T CA -0.607 61.552 62.100 0.097 0.000 0.972 227 T CB 0.440 69.369 68.868 0.101 0.000 0.928 227 T HN 0.210 nan 8.240 nan 0.000 0.474 228 L N 4.125 125.325 121.223 -0.038 0.000 2.278 228 L HA 0.349 4.684 4.340 -0.009 0.000 0.287 228 L C 0.968 177.881 176.870 0.071 0.000 1.072 228 L CA 0.304 55.079 54.840 -0.108 0.000 0.819 228 L CB 0.380 42.132 42.059 -0.512 0.000 1.176 228 L HN 0.610 nan 8.230 nan 0.000 0.435 229 E N 1.857 122.189 120.200 0.221 0.000 2.216 229 E HA 0.122 4.466 4.350 -0.009 0.000 0.192 229 E C -0.116 176.733 176.600 0.415 0.000 0.973 229 E CA 0.640 57.222 56.400 0.303 0.000 0.851 229 E CB 0.325 30.144 29.700 0.199 0.000 0.804 229 E HN 0.733 nan 8.360 nan 0.000 0.477 230 S N -0.849 115.111 115.700 0.434 0.000 2.565 230 S HA 0.545 5.009 4.470 -0.009 0.000 0.269 230 S C -2.069 172.871 174.600 0.567 0.000 1.153 230 S CA -1.071 57.352 58.200 0.372 0.000 0.835 230 S CB 1.758 65.095 63.200 0.228 0.000 1.122 230 S HN 0.216 nan 8.310 nan 0.000 0.462 231 W N 1.921 123.406 121.300 0.308 0.000 3.827 231 W HA 0.633 5.289 4.660 -0.007 0.000 0.307 231 W C -1.610 175.172 176.519 0.439 0.000 1.204 231 W CA -0.154 57.463 57.345 0.453 0.000 1.250 231 W CB 1.287 31.088 29.460 0.569 0.000 1.281 231 W HN 1.304 nan 8.180 nan 0.000 0.494 232 S N 4.663 120.550 115.700 0.311 0.000 2.548 232 S HA 0.894 5.358 4.470 -0.009 0.000 0.286 232 S C -1.606 172.849 174.600 -0.242 0.000 1.098 232 S CA -0.636 57.512 58.200 -0.086 0.000 0.930 232 S CB 2.630 65.822 63.200 -0.015 0.000 1.070 232 S HN 0.725 nan 8.310 nan 0.000 0.480 233 F N 0.946 120.379 119.950 -0.862 0.000 2.608 233 F HA 0.710 5.230 4.527 -0.011 0.000 0.309 233 F C -0.880 174.520 175.800 -0.667 0.000 1.103 233 F CA 0.010 57.542 58.000 -0.779 0.000 0.954 233 F CB 2.218 40.490 39.000 -1.212 0.000 1.267 233 F HN 0.876 nan 8.300 nan 0.000 0.444 234 T N 3.356 117.315 114.554 -0.990 0.000 2.993 234 T HA 0.681 5.026 4.350 -0.009 0.000 0.312 234 T C -1.696 172.625 174.700 -0.631 0.000 1.115 234 T CA -0.266 61.482 62.100 -0.587 0.000 1.027 234 T CB 1.054 69.730 68.868 -0.320 0.000 1.116 234 T HN 0.978 nan 8.240 nan 0.000 0.464 235 S N 2.541 118.084 115.700 -0.261 0.000 2.541 235 S HA 0.829 5.293 4.470 -0.009 0.000 0.280 235 S C -1.050 173.555 174.600 0.008 0.000 1.112 235 S CA -0.718 57.448 58.200 -0.057 0.000 0.925 235 S CB 2.040 65.329 63.200 0.148 0.000 1.067 235 S HN 0.717 nan 8.310 nan 0.000 0.479 236 T N 3.055 117.620 114.554 0.018 0.000 2.991 236 T HA 0.396 4.740 4.350 -0.009 0.000 0.303 236 T C -0.464 174.224 174.700 -0.020 0.000 1.015 236 T CA -0.608 61.489 62.100 -0.006 0.000 1.007 236 T CB 0.859 69.712 68.868 -0.025 0.000 1.034 236 T HN 0.672 nan 8.240 nan 0.000 0.446 237 L N 3.955 125.139 121.223 -0.065 0.000 2.410 237 L HA 0.467 4.801 4.340 -0.009 0.000 0.273 237 L C -0.407 176.366 176.870 -0.160 0.000 1.152 237 L CA -0.167 54.593 54.840 -0.133 0.000 0.855 237 L CB 0.287 42.207 42.059 -0.231 0.000 1.129 237 L HN 0.416 nan 8.230 nan 0.000 0.463 238 L N 3.143 124.274 121.223 -0.153 0.000 2.371 238 L HA 0.461 4.795 4.340 -0.009 0.000 0.262 238 L C -1.173 175.601 176.870 -0.159 0.000 1.006 238 L CA -0.887 53.869 54.840 -0.140 0.000 0.818 238 L CB 2.131 44.161 42.059 -0.048 0.000 1.354 238 L HN 0.293 nan 8.230 nan 0.000 0.415 239 Y N 0.118 120.415 120.300 -0.005 0.000 2.320 239 Y HA 0.471 5.015 4.550 -0.009 0.000 0.334 239 Y C 0.204 176.097 175.900 -0.011 0.000 1.055 239 Y CA -0.338 57.761 58.100 -0.002 0.000 1.143 239 Y CB 1.853 40.312 38.460 -0.001 0.000 1.193 239 Y HN 0.351 nan 8.280 nan 0.000 0.477 240 T N 2.831 117.471 114.554 0.144 0.000 2.881 240 T HA 0.877 5.222 4.350 -0.009 0.000 0.290 240 T C -0.821 173.911 174.700 0.053 0.000 1.000 240 T CA -0.653 61.485 62.100 0.063 0.000 0.978 240 T CB 1.386 70.261 68.868 0.012 0.000 0.997 240 T HN 0.832 nan 8.240 nan 0.000 0.443 241 A N 0.000 122.837 122.820 0.028 0.000 2.254 241 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486