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 1ruq_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLEESGPE LVRPGTSVKI ScKASGYTFT NYWLGWVKQR PGHGFEWIGD DATA SEQUENCE IPGGVYTTNN EKFRGKAILT ADTSSSTAYM QLTSEDSAVY FcARAGGYYG DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXTWP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.524 176.600 -0.127 0.000 1.382 1 E CA 0.000 56.370 56.400 -0.051 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 V N 3.448 123.177 119.914 -0.309 0.000 2.585 2 V HA 0.170 4.265 4.120 -0.041 0.000 0.296 2 V C 0.379 176.279 176.094 -0.323 0.000 1.035 2 V CA 0.418 62.439 62.300 -0.466 0.000 1.084 2 V CB 0.523 31.567 31.823 -1.297 0.000 0.953 2 V HN 0.591 nan 8.190 nan 0.000 0.483 3 Q N 4.663 124.379 119.800 -0.140 0.000 2.359 3 Q HA 0.621 4.936 4.340 -0.041 0.000 0.274 3 Q C -1.483 174.508 176.000 -0.014 0.000 1.074 3 Q CA -0.720 55.051 55.803 -0.053 0.000 0.810 3 Q CB 2.937 31.654 28.738 -0.034 0.000 1.342 3 Q HN 0.592 nan 8.270 nan 0.000 0.427 4 L N 2.669 123.900 121.223 0.013 0.000 2.377 4 L HA 0.390 4.706 4.340 -0.041 0.000 0.270 4 L C -0.688 176.190 176.870 0.013 0.000 0.991 4 L CA -0.691 54.153 54.840 0.007 0.000 0.851 4 L CB 1.368 43.428 42.059 0.001 0.000 1.218 4 L HN 0.428 nan 8.230 nan 0.000 0.420 5 E N 3.588 123.781 120.200 -0.011 0.000 2.081 5 E HA 0.315 4.641 4.350 -0.041 0.000 0.281 5 E C -0.572 176.029 176.600 0.001 0.000 0.986 5 E CA -0.292 56.108 56.400 0.000 0.000 0.796 5 E CB 1.723 31.413 29.700 -0.016 0.000 1.085 5 E HN 0.497 nan 8.360 nan 0.000 0.398 6 E N 1.118 121.336 120.200 0.030 0.000 2.283 6 E HA 0.251 4.577 4.350 -0.041 0.000 0.271 6 E C 0.036 176.667 176.600 0.052 0.000 1.031 6 E CA -0.549 55.884 56.400 0.054 0.000 0.868 6 E CB 1.128 30.878 29.700 0.083 0.000 1.094 6 E HN 0.450 nan 8.360 nan 0.000 0.401 7 S N 0.469 116.211 115.700 0.071 0.000 2.589 7 S HA 0.273 4.718 4.470 -0.041 0.000 0.265 7 S C 0.666 175.293 174.600 0.044 0.000 1.342 7 S CA -0.679 57.554 58.200 0.055 0.000 1.005 7 S CB 0.819 64.062 63.200 0.071 0.000 0.909 7 S HN 0.603 nan 8.310 nan 0.000 0.555 8 G N 0.416 109.231 108.800 0.026 0.000 2.634 8 G HA2 0.465 4.400 3.960 -0.041 0.000 0.255 8 G HA3 0.465 4.400 3.960 -0.041 0.000 0.255 8 G C -2.708 172.198 174.900 0.010 0.000 1.205 8 G CA -1.435 43.672 45.100 0.011 0.000 0.884 8 G HN 0.564 nan 8.290 nan 0.000 0.549 9 P HA 0.105 nan 4.420 nan 0.000 0.267 9 P C -0.428 176.866 177.300 -0.009 0.000 1.201 9 P CA 0.446 63.541 63.100 -0.009 0.000 0.775 9 P CB 0.570 32.250 31.700 -0.033 0.000 0.854 10 E N 1.289 121.490 120.200 0.002 0.000 2.293 10 E HA 0.459 4.784 4.350 -0.041 0.000 0.270 10 E C -1.234 175.371 176.600 0.008 0.000 0.879 10 E CA -0.834 55.569 56.400 0.004 0.000 0.756 10 E CB 2.439 32.146 29.700 0.011 0.000 1.208 10 E HN 0.191 nan 8.360 nan 0.000 0.428 11 L N 3.158 124.389 121.223 0.013 0.000 2.372 11 L HA 0.430 4.745 4.340 -0.041 0.000 0.273 11 L C -1.161 175.743 176.870 0.057 0.000 0.989 11 L CA -0.756 54.107 54.840 0.039 0.000 0.841 11 L CB 1.381 43.465 42.059 0.042 0.000 1.225 11 L HN 0.357 nan 8.230 nan 0.000 0.414 12 V N 2.047 122.001 119.914 0.067 0.000 2.962 12 V HA 0.698 4.794 4.120 -0.041 0.000 0.313 12 V C -0.072 176.064 176.094 0.070 0.000 1.099 12 V CA -1.051 61.282 62.300 0.055 0.000 0.971 12 V CB 1.833 33.674 31.823 0.031 0.000 1.028 12 V HN 0.741 nan 8.190 nan 0.000 0.430 13 R N 3.078 123.612 120.500 0.056 0.000 2.539 13 R HA 0.460 4.776 4.340 -0.041 0.000 0.275 13 R C -2.397 173.928 176.300 0.042 0.000 1.077 13 R CA -1.533 54.599 56.100 0.053 0.000 1.097 13 R CB 0.620 30.944 30.300 0.040 0.000 1.018 13 R HN 0.634 nan 8.270 nan 0.000 0.483 14 P HA -0.063 nan 4.420 nan 0.000 0.269 14 P C 0.405 177.718 177.300 0.022 0.000 1.215 14 P CA 0.556 63.676 63.100 0.034 0.000 0.780 14 P CB 0.786 32.506 31.700 0.034 0.000 0.898 15 G N 0.725 109.535 108.800 0.017 0.000 2.225 15 G HA2 -0.231 3.704 3.960 -0.041 0.000 0.254 15 G HA3 -0.231 3.704 3.960 -0.041 0.000 0.254 15 G C 0.447 175.350 174.900 0.005 0.000 0.988 15 G CA 0.635 45.741 45.100 0.010 0.000 0.625 15 G HN 0.916 nan 8.290 nan 0.000 0.527 16 T N -1.806 112.751 114.554 0.006 0.000 2.888 16 T HA 0.762 5.087 4.350 -0.041 0.000 0.283 16 T C 0.231 174.924 174.700 -0.011 0.000 1.013 16 T CA 0.440 62.539 62.100 -0.002 0.000 0.938 16 T CB 1.969 70.838 68.868 0.002 0.000 1.298 16 T HN 0.653 nan 8.240 nan 0.000 0.580 17 S N -0.807 114.880 115.700 -0.021 0.000 2.570 17 S HA 0.749 5.195 4.470 -0.041 0.000 0.286 17 S C -1.300 173.272 174.600 -0.046 0.000 1.099 17 S CA -0.745 57.432 58.200 -0.038 0.000 0.913 17 S CB 1.812 64.984 63.200 -0.046 0.000 1.085 17 S HN 0.849 nan 8.310 nan 0.000 0.480 18 V N 2.086 121.958 119.914 -0.070 0.000 2.925 18 V HA 0.724 4.820 4.120 -0.041 0.000 0.311 18 V C -1.482 174.547 176.094 -0.108 0.000 1.104 18 V CA -0.681 61.575 62.300 -0.074 0.000 0.954 18 V CB 2.003 33.786 31.823 -0.067 0.000 1.022 18 V HN 0.839 nan 8.190 nan 0.000 0.427 19 K N 6.613 126.962 120.400 -0.085 0.000 2.463 19 K HA 0.617 4.912 4.320 -0.041 0.000 0.255 19 K C -1.003 175.586 176.600 -0.018 0.000 0.942 19 K CA -0.667 55.569 56.287 -0.085 0.000 0.814 19 K CB 1.560 34.009 32.500 -0.085 0.000 1.122 19 K HN 0.801 nan 8.250 nan 0.000 0.425 20 I N 0.549 121.094 120.570 -0.041 0.000 2.648 20 I HA 0.552 4.698 4.170 -0.041 0.000 0.304 20 I C -0.235 175.995 176.117 0.189 0.000 1.009 20 I CA -0.672 60.662 61.300 0.056 0.000 1.114 20 I CB 2.039 40.053 38.000 0.023 0.000 1.293 20 I HN 0.583 nan 8.210 nan 0.000 0.449 21 S N 3.848 119.679 115.700 0.219 0.000 2.664 21 S HA 0.678 5.124 4.470 -0.041 0.000 0.304 21 S C -0.719 173.979 174.600 0.164 0.000 1.099 21 S CA -0.710 57.561 58.200 0.117 0.000 1.003 21 S CB 1.745 64.915 63.200 -0.051 0.000 1.092 21 S HN 0.947 nan 8.310 nan 0.000 0.525 22 c N 2.103 120.718 118.600 0.025 0.000 2.789 22 c HA 0.563 5.109 4.570 -0.041 0.000 0.324 22 c C -0.505 173.521 174.090 -0.107 0.000 1.042 22 c CA -0.576 55.732 56.329 -0.034 0.000 1.396 22 c CB -0.540 41.878 42.510 -0.153 0.000 1.870 22 c HN 1.050 nan 8.230 nan 0.000 0.470 23 K N 4.186 124.515 120.400 -0.118 0.000 2.276 23 K HA 0.670 4.965 4.320 -0.041 0.000 0.285 23 K C 0.121 176.640 176.600 -0.135 0.000 1.062 23 K CA 0.043 56.226 56.287 -0.172 0.000 0.918 23 K CB 0.921 33.330 32.500 -0.151 0.000 1.055 23 K HN 0.828 nan 8.250 nan 0.000 0.477 24 A N 2.891 125.603 122.820 -0.180 0.000 2.306 24 A HA 0.646 4.942 4.320 -0.041 0.000 0.330 24 A C -0.797 176.657 177.584 -0.218 0.000 1.146 24 A CA -0.499 51.481 52.037 -0.094 0.000 0.827 24 A CB 1.048 20.113 19.000 0.108 0.000 1.178 24 A HN 0.830 nan 8.150 nan 0.000 0.490 25 S N -0.703 114.901 115.700 -0.160 0.000 2.588 25 S HA 0.708 5.154 4.470 -0.041 0.000 0.269 25 S C 0.295 174.827 174.600 -0.114 0.000 1.157 25 S CA 0.185 58.270 58.200 -0.192 0.000 0.824 25 S CB 1.007 64.127 63.200 -0.132 0.000 1.126 25 S HN 2.634 nan 8.310 nan 0.000 0.464 26 G N -0.075 108.660 108.800 -0.108 0.000 2.175 26 G HA2 -0.042 3.894 3.960 -0.041 0.000 0.244 26 G HA3 -0.042 3.894 3.960 -0.041 0.000 0.244 26 G C -0.273 174.668 174.900 0.068 0.000 0.982 26 G CA 0.925 46.008 45.100 -0.029 0.000 0.641 26 G HN 2.218 nan 8.290 nan 0.000 0.527 27 Y N -2.824 117.421 120.300 -0.092 0.000 2.779 27 Y HA 0.658 5.184 4.550 -0.041 0.000 0.340 27 Y C -0.109 175.816 175.900 0.042 0.000 1.252 27 Y CA -0.799 57.268 58.100 -0.055 0.000 1.072 27 Y CB 0.194 38.539 38.460 -0.191 0.000 1.343 27 Y HN 0.164 nan 8.280 nan 0.000 0.450 28 T N 3.658 118.336 114.554 0.207 0.000 2.840 28 T HA 0.061 4.386 4.350 -0.041 0.000 0.276 28 T C 0.614 175.405 174.700 0.151 0.000 0.912 28 T CA 0.073 62.254 62.100 0.135 0.000 1.116 28 T CB -0.477 68.509 68.868 0.196 0.000 0.895 28 T HN 0.598 nan 8.240 nan 0.000 0.570 29 F N 4.045 123.804 119.950 -0.318 0.000 2.115 29 F HA -0.238 4.265 4.527 -0.040 0.000 0.300 29 F C 2.535 178.346 175.800 0.018 0.000 1.092 29 F CA 2.222 60.063 58.000 -0.266 0.000 1.245 29 F CB -0.664 38.172 39.000 -0.272 0.000 0.995 29 F HN 0.586 nan 8.300 nan 0.000 0.481 30 T N -2.588 111.936 114.554 -0.051 0.000 3.118 30 T HA -0.037 4.289 4.350 -0.041 0.000 0.260 30 T C 1.323 175.927 174.700 -0.159 0.000 1.139 30 T CA 0.950 62.939 62.100 -0.184 0.000 1.085 30 T CB -0.491 68.323 68.868 -0.089 0.000 0.934 30 T HN 0.200 nan 8.240 nan 0.000 0.518 31 N N 0.234 118.927 118.700 -0.011 0.000 2.280 31 N HA 0.223 4.939 4.740 -0.041 0.000 0.192 31 N C -1.026 174.296 175.510 -0.312 0.000 1.109 31 N CA 0.059 53.028 53.050 -0.134 0.000 0.855 31 N CB 0.193 38.609 38.487 -0.120 0.000 0.974 31 N HN 0.517 nan 8.380 nan 0.000 0.482 32 Y N -1.592 118.668 120.300 -0.067 0.000 2.553 32 Y HA 0.390 4.916 4.550 -0.040 0.000 0.347 32 Y C -0.572 175.257 175.900 -0.118 0.000 1.019 32 Y CA -1.445 56.627 58.100 -0.047 0.000 1.032 32 Y CB 0.666 39.096 38.460 -0.049 0.000 1.284 32 Y HN -0.132 nan 8.280 nan 0.000 0.466 33 W N 2.908 124.250 121.300 0.070 0.000 2.202 33 W HA 0.608 5.244 4.660 -0.041 0.000 0.332 33 W C -0.812 175.699 176.519 -0.012 0.000 1.263 33 W CA -0.251 57.103 57.345 0.015 0.000 1.223 33 W CB 0.462 29.931 29.460 0.014 0.000 1.128 33 W HN 0.162 nan 8.180 nan 0.000 0.573 34 L N 2.851 124.199 121.223 0.207 0.000 2.341 34 L HA 0.767 5.083 4.340 -0.041 0.000 0.278 34 L C 0.563 177.492 176.870 0.098 0.000 1.005 34 L CA -0.701 54.168 54.840 0.048 0.000 0.818 34 L CB 1.382 43.440 42.059 -0.001 0.000 1.259 34 L HN 0.574 nan 8.230 nan 0.000 0.418 35 G N 1.280 110.049 108.800 -0.052 0.000 2.568 35 G HA2 0.648 4.584 3.960 -0.041 0.000 0.313 35 G HA3 0.648 4.584 3.960 -0.041 0.000 0.313 35 G C -2.309 172.513 174.900 -0.130 0.000 1.227 35 G CA -0.386 44.771 45.100 0.094 0.000 0.979 35 G HN 0.478 nan 8.290 nan 0.000 0.486 36 W N 0.008 121.333 121.300 0.042 0.000 2.883 36 W HA 0.567 5.202 4.660 -0.042 0.000 0.335 36 W C -0.253 176.310 176.519 0.074 0.000 1.083 36 W CA -0.766 56.608 57.345 0.048 0.000 1.233 36 W CB 2.230 31.678 29.460 -0.019 0.000 1.412 36 W HN 0.466 nan 8.180 nan 0.000 0.490 37 V N 0.093 120.290 119.914 0.471 0.000 2.962 37 V HA 0.699 4.794 4.120 -0.041 0.000 0.313 37 V C -0.883 175.511 176.094 0.500 0.000 1.099 37 V CA -1.593 60.988 62.300 0.469 0.000 0.971 37 V CB 1.876 34.024 31.823 0.541 0.000 1.028 37 V HN 0.529 nan 8.190 nan 0.000 0.430 38 K N 2.432 123.056 120.400 0.373 0.000 2.221 38 K HA 0.600 4.895 4.320 -0.041 0.000 0.258 38 K C -1.008 175.700 176.600 0.180 0.000 0.944 38 K CA -0.553 55.800 56.287 0.109 0.000 0.823 38 K CB 1.982 34.518 32.500 0.060 0.000 1.113 38 K HN 0.982 nan 8.250 nan 0.000 0.431 39 Q N 4.721 124.537 119.800 0.026 0.000 2.303 39 Q HA 0.264 4.580 4.340 -0.041 0.000 0.267 39 Q C -1.178 174.764 176.000 -0.097 0.000 1.011 39 Q CA -0.722 55.066 55.803 -0.025 0.000 0.740 39 Q CB 1.310 30.046 28.738 -0.004 0.000 1.250 39 Q HN 0.561 nan 8.270 nan 0.000 0.458 40 R N 3.497 123.941 120.500 -0.094 0.000 2.531 40 R HA 0.349 4.665 4.340 -0.041 0.000 0.273 40 R C -2.325 173.987 176.300 0.019 0.000 1.070 40 R CA -1.793 54.241 56.100 -0.111 0.000 1.112 40 R CB 0.572 30.688 30.300 -0.307 0.000 1.049 40 R HN 0.485 nan 8.270 nan 0.000 0.508 41 P HA -0.081 nan 4.420 nan 0.000 0.258 41 P C 0.332 177.766 177.300 0.224 0.000 1.172 41 P CA 1.203 64.367 63.100 0.107 0.000 0.762 41 P CB 0.327 32.086 31.700 0.098 0.000 0.764 42 G N 1.407 110.275 108.800 0.114 0.000 2.162 42 G HA2 -0.240 3.696 3.960 -0.041 0.000 0.260 42 G HA3 -0.240 3.696 3.960 -0.041 0.000 0.260 42 G C 0.122 174.974 174.900 -0.081 0.000 0.976 42 G CA 0.081 45.198 45.100 0.028 0.000 0.655 42 G HN 0.607 nan 8.290 nan 0.000 0.533 43 H N -0.890 118.135 119.070 -0.074 0.000 2.771 43 H HA 0.680 5.211 4.556 -0.041 0.000 0.344 43 H C 1.235 176.459 175.328 -0.174 0.000 1.260 43 H CA 0.263 56.261 56.048 -0.084 0.000 1.276 43 H CB 0.805 30.537 29.762 -0.050 0.000 1.881 43 H HN 0.333 nan 8.280 nan 0.000 0.615 44 G N -0.412 108.384 108.800 -0.007 0.000 2.624 44 G HA2 0.292 4.227 3.960 -0.041 0.000 0.217 44 G HA3 0.292 4.227 3.960 -0.041 0.000 0.217 44 G C -0.964 173.773 174.900 -0.272 0.000 1.506 44 G CA -0.246 44.761 45.100 -0.154 0.000 1.072 44 G HN 0.299 nan 8.290 nan 0.000 0.568 45 F N -0.465 119.562 119.950 0.128 0.000 2.492 45 F HA 0.529 5.032 4.527 -0.041 0.000 0.327 45 F C 0.360 176.284 175.800 0.207 0.000 1.079 45 F CA -0.550 57.549 58.000 0.165 0.000 0.967 45 F CB 2.335 41.426 39.000 0.152 0.000 1.169 45 F HN 0.228 nan 8.300 nan 0.000 0.472 46 E N 1.643 122.123 120.200 0.466 0.000 2.241 46 E HA 0.095 4.421 4.350 -0.041 0.000 0.263 46 E C -1.686 175.188 176.600 0.456 0.000 0.882 46 E CA -0.845 55.813 56.400 0.431 0.000 0.769 46 E CB 1.756 31.704 29.700 0.414 0.000 1.185 46 E HN 0.597 nan 8.360 nan 0.000 0.415 47 W N 5.587 127.050 121.300 0.271 0.000 2.266 47 W HA 0.225 4.861 4.660 -0.041 0.000 0.317 47 W C -0.161 176.441 176.519 0.139 0.000 1.310 47 W CA 0.016 57.483 57.345 0.203 0.000 1.207 47 W CB 0.427 29.983 29.460 0.160 0.000 1.199 47 W HN 0.629 nan 8.180 nan 0.000 0.544 48 I N 4.265 124.375 120.570 -0.765 0.000 2.947 48 I HA 0.399 4.545 4.170 -0.041 0.000 0.263 48 I C 1.281 176.596 176.117 -1.337 0.000 1.130 48 I CA 0.625 61.312 61.300 -1.021 0.000 1.448 48 I CB -0.228 37.322 38.000 -0.751 0.000 1.222 48 I HN 0.570 nan 8.210 nan 0.000 0.453 49 G N 0.159 108.096 108.800 -1.440 0.000 2.325 49 G HA2 0.257 4.192 3.960 -0.041 0.000 0.297 49 G HA3 0.257 4.192 3.960 -0.041 0.000 0.297 49 G C -2.331 172.615 174.900 0.076 0.000 1.448 49 G CA -0.662 43.918 45.100 -0.867 0.000 0.838 49 G HN -0.107 nan 8.290 nan 0.000 0.579 50 D N -0.481 120.182 120.400 0.439 0.000 2.433 50 D HA 0.791 5.407 4.640 -0.041 0.000 0.236 50 D C 0.153 176.793 176.300 0.566 0.000 1.026 50 D CA -0.281 54.041 54.000 0.538 0.000 0.884 50 D CB 2.755 43.862 40.800 0.512 0.000 1.384 50 D HN 0.540 nan 8.370 nan 0.000 0.477 51 I N -0.284 120.612 120.570 0.542 0.000 3.722 51 I HA 0.462 4.608 4.170 -0.041 0.000 0.285 51 I C -2.388 173.756 176.117 0.045 0.000 1.140 51 I CA -2.170 59.328 61.300 0.330 0.000 1.178 51 I CB 2.949 41.080 38.000 0.218 0.000 1.359 51 I HN 0.120 nan 8.210 nan 0.000 0.456 52 P HA 0.244 nan 4.420 nan 0.000 0.491 52 P C 0.601 177.669 177.300 -0.386 0.000 1.114 52 P CA 0.239 63.065 63.100 -0.457 0.000 2.071 52 P CB 0.951 32.157 31.700 -0.824 0.000 1.292 53 G N 0.008 108.546 108.800 -0.437 0.000 2.586 53 G HA2 0.081 4.017 3.960 -0.041 0.000 0.215 53 G HA3 0.081 4.017 3.960 -0.041 0.000 0.215 53 G C 1.079 175.731 174.900 -0.414 0.000 1.128 53 G CA 1.194 46.086 45.100 -0.346 0.000 0.774 53 G HN 0.412 nan 8.290 nan 0.000 0.543 54 G N -1.904 106.484 108.800 -0.687 0.000 2.818 54 G HA2 0.276 4.212 3.960 -0.041 0.000 0.170 54 G HA3 0.276 4.212 3.960 -0.041 0.000 0.170 54 G C 0.129 174.581 174.900 -0.746 0.000 1.345 54 G CA 0.536 45.150 45.100 -0.810 0.000 0.861 54 G HN 0.808 nan 8.290 nan 0.000 0.936 55 V N 1.068 120.549 119.914 -0.723 0.000 5.357 55 V HA -0.180 3.915 4.120 -0.041 0.000 0.346 55 V C -1.066 174.859 176.094 -0.283 0.000 0.613 55 V CA 0.043 62.116 62.300 -0.379 0.000 1.319 55 V CB -2.566 29.152 31.823 -0.176 0.000 1.571 55 V HN 0.462 nan 8.190 nan 0.000 0.485 56 Y N 1.073 121.317 120.300 -0.092 0.000 2.468 56 Y HA 0.856 5.382 4.550 -0.040 0.000 0.342 56 Y C 0.515 176.488 175.900 0.122 0.000 1.021 56 Y CA -0.725 57.385 58.100 0.017 0.000 1.079 56 Y CB 2.218 40.691 38.460 0.022 0.000 1.226 56 Y HN 0.573 nan 8.280 nan 0.000 0.460 57 T N -1.968 112.821 114.554 0.392 0.000 2.903 57 T HA 0.724 5.049 4.350 -0.041 0.000 0.299 57 T C -0.728 174.205 174.700 0.389 0.000 1.093 57 T CA -0.937 61.399 62.100 0.393 0.000 1.002 57 T CB 1.705 70.712 68.868 0.231 0.000 1.127 57 T HN 0.722 nan 8.240 nan 0.000 0.488 58 T N 0.212 115.007 114.554 0.401 0.000 2.841 58 T HA 0.713 5.039 4.350 -0.041 0.000 0.285 58 T C -0.984 173.928 174.700 0.354 0.000 0.991 58 T CA -0.835 61.479 62.100 0.356 0.000 0.966 58 T CB 0.683 69.743 68.868 0.319 0.000 0.962 58 T HN 0.731 nan 8.240 nan 0.000 0.438 59 N N 2.173 121.023 118.700 0.251 0.000 2.328 59 N HA 0.463 5.178 4.740 -0.041 0.000 0.299 59 N C -1.097 174.464 175.510 0.086 0.000 1.179 59 N CA -1.080 51.979 53.050 0.016 0.000 0.793 59 N CB 1.065 39.557 38.487 0.009 0.000 1.366 59 N HN 0.654 nan 8.380 nan 0.000 0.493 60 N N 1.283 119.889 118.700 -0.157 0.000 2.415 60 N HA 0.043 4.758 4.740 -0.041 0.000 0.246 60 N C 0.096 175.747 175.510 0.236 0.000 1.078 60 N CA 0.067 53.229 53.050 0.187 0.000 0.942 60 N CB 0.515 39.120 38.487 0.197 0.000 1.140 60 N HN 0.442 nan 8.380 nan 0.000 0.501 61 E N 2.553 122.878 120.200 0.208 0.000 2.396 61 E HA -0.221 4.104 4.350 -0.041 0.000 0.200 61 E C 1.122 177.790 176.600 0.114 0.000 1.023 61 E CA 0.647 57.135 56.400 0.146 0.000 0.857 61 E CB 0.145 29.916 29.700 0.118 0.000 0.775 61 E HN 0.681 nan 8.360 nan 0.000 0.525 62 K N -0.168 120.304 120.400 0.120 0.000 2.283 62 K HA -0.086 4.209 4.320 -0.041 0.000 0.202 62 K C 0.742 177.214 176.600 -0.214 0.000 1.048 62 K CA 0.683 56.934 56.287 -0.058 0.000 0.948 62 K CB 0.001 32.427 32.500 -0.123 0.000 0.742 62 K HN 0.007 nan 8.250 nan 0.000 0.458 63 F N 1.151 121.108 119.950 0.011 0.000 2.639 63 F HA 0.254 4.757 4.527 -0.041 0.000 0.300 63 F C 0.443 176.234 175.800 -0.015 0.000 1.109 63 F CA -0.603 57.393 58.000 -0.007 0.000 1.335 63 F CB 0.172 39.150 39.000 -0.036 0.000 1.014 63 F HN -0.152 nan 8.300 nan 0.000 0.537 64 R N 0.876 121.448 120.500 0.119 0.000 2.486 64 R HA 0.201 4.517 4.340 -0.041 0.000 0.303 64 R C 1.312 177.645 176.300 0.054 0.000 0.958 64 R CA 1.265 57.412 56.100 0.077 0.000 1.077 64 R CB -0.149 30.184 30.300 0.055 0.000 0.921 64 R HN 0.573 nan 8.270 nan 0.000 0.406 65 G N 3.572 112.399 108.800 0.045 0.000 2.179 65 G HA2 -0.339 3.596 3.960 -0.041 0.000 0.260 65 G HA3 -0.339 3.596 3.960 -0.041 0.000 0.260 65 G C 0.643 175.560 174.900 0.029 0.000 0.977 65 G CA 0.731 45.848 45.100 0.027 0.000 0.641 65 G HN 0.647 nan 8.290 nan 0.000 0.533 66 K N 0.037 120.472 120.400 0.057 0.000 2.387 66 K HA 0.727 5.022 4.320 -0.041 0.000 0.197 66 K C 0.952 177.573 176.600 0.035 0.000 1.127 66 K CA 1.564 57.892 56.287 0.069 0.000 0.950 66 K CB 0.446 33.033 32.500 0.144 0.000 1.017 66 K HN 1.141 nan 8.250 nan 0.000 0.519 67 A N 0.772 123.606 122.820 0.023 0.000 2.435 67 A HA 0.717 5.013 4.320 -0.041 0.000 0.304 67 A C -1.540 175.983 177.584 -0.102 0.000 1.064 67 A CA -0.696 51.286 52.037 -0.092 0.000 0.727 67 A CB 0.981 19.871 19.000 -0.184 0.000 1.284 67 A HN 0.264 nan 8.150 nan 0.000 0.415 68 I N 1.872 122.353 120.570 -0.148 0.000 2.607 68 I HA 0.513 4.659 4.170 -0.041 0.000 0.290 68 I C -1.725 174.303 176.117 -0.149 0.000 1.129 68 I CA -0.896 60.339 61.300 -0.110 0.000 1.042 68 I CB 1.493 39.453 38.000 -0.068 0.000 1.242 68 I HN 0.630 nan 8.210 nan 0.000 0.421 69 L N 6.537 127.702 121.223 -0.097 0.000 2.322 69 L HA 0.693 5.009 4.340 -0.041 0.000 0.279 69 L C -0.155 176.736 176.870 0.034 0.000 1.036 69 L CA -0.426 54.375 54.840 -0.065 0.000 0.807 69 L CB 1.874 43.932 42.059 -0.001 0.000 1.226 69 L HN 0.645 nan 8.230 nan 0.000 0.433 70 T N -0.622 113.993 114.554 0.101 0.000 2.841 70 T HA 0.878 5.204 4.350 -0.041 0.000 0.296 70 T C -0.894 173.964 174.700 0.264 0.000 1.166 70 T CA -0.869 61.318 62.100 0.145 0.000 1.007 70 T CB 2.348 71.277 68.868 0.102 0.000 1.253 70 T HN 0.753 nan 8.240 nan 0.000 0.511 71 A N 0.712 123.678 122.820 0.244 0.000 2.486 71 A HA 0.688 4.984 4.320 -0.041 0.000 0.300 71 A C -1.556 176.202 177.584 0.291 0.000 1.048 71 A CA -0.683 51.544 52.037 0.318 0.000 0.696 71 A CB 1.809 20.960 19.000 0.251 0.000 1.278 71 A HN 0.844 nan 8.150 nan 0.000 0.405 72 D N 2.209 122.795 120.400 0.311 0.000 2.472 72 D HA 0.319 4.934 4.640 -0.041 0.000 0.234 72 D C 0.917 177.289 176.300 0.119 0.000 1.088 72 D CA 0.036 54.156 54.000 0.200 0.000 0.882 72 D CB 1.206 42.151 40.800 0.242 0.000 1.037 72 D HN 0.369 nan 8.370 nan 0.000 0.520 73 T N 1.200 115.851 114.554 0.161 0.000 2.759 73 T HA -0.171 4.154 4.350 -0.041 0.000 0.269 73 T C 1.926 176.630 174.700 0.006 0.000 1.042 73 T CA 1.932 64.131 62.100 0.164 0.000 1.140 73 T CB 0.034 68.980 68.868 0.130 0.000 0.864 73 T HN 0.549 nan 8.240 nan 0.000 0.455 74 S N 1.439 117.133 115.700 -0.010 0.000 2.442 74 S HA -0.076 4.370 4.470 -0.041 0.000 0.236 74 S C 1.921 176.464 174.600 -0.094 0.000 1.007 74 S CA 1.295 59.471 58.200 -0.041 0.000 0.965 74 S CB -0.328 62.860 63.200 -0.021 0.000 0.773 74 S HN 0.563 nan 8.310 nan 0.000 0.504 75 S N -0.529 115.088 115.700 -0.139 0.000 2.629 75 S HA 0.380 4.826 4.470 -0.041 0.000 0.236 75 S C 0.406 174.762 174.600 -0.407 0.000 1.010 75 S CA 0.118 58.200 58.200 -0.198 0.000 0.981 75 S CB -0.237 62.895 63.200 -0.112 0.000 0.919 75 S HN 0.416 nan 8.310 nan 0.000 0.514 76 S N 1.120 116.418 115.700 -0.669 0.000 3.559 76 S HA -0.127 4.318 4.470 -0.041 0.000 0.369 76 S C -0.067 173.690 174.600 -1.405 0.000 0.987 76 S CA 1.044 58.302 58.200 -1.569 0.000 1.187 76 S CB -2.181 60.442 63.200 -0.961 0.000 0.914 76 S HN 0.783 nan 8.310 nan 0.000 0.480 77 T N 1.358 115.385 114.554 -0.878 0.000 2.848 77 T HA 0.710 5.035 4.350 -0.041 0.000 0.285 77 T C 0.060 174.621 174.700 -0.232 0.000 0.995 77 T CA 0.048 61.849 62.100 -0.498 0.000 0.970 77 T CB 1.870 70.456 68.868 -0.471 0.000 0.976 77 T HN 0.549 nan 8.240 nan 0.000 0.441 78 A N 2.913 125.692 122.820 -0.068 0.000 2.312 78 A HA 0.858 5.154 4.320 -0.041 0.000 0.328 78 A C -1.489 176.106 177.584 0.019 0.000 1.158 78 A CA -0.566 51.582 52.037 0.184 0.000 0.821 78 A CB 0.586 19.822 19.000 0.392 0.000 1.170 78 A HN 0.806 nan 8.150 nan 0.000 0.490 79 Y N -0.102 120.374 120.300 0.293 0.000 2.536 79 Y HA 0.682 5.207 4.550 -0.041 0.000 0.347 79 Y C -0.040 175.720 175.900 -0.233 0.000 1.000 79 Y CA -0.675 57.478 58.100 0.087 0.000 1.051 79 Y CB 2.434 40.898 38.460 0.005 0.000 1.259 79 Y HN 0.709 nan 8.280 nan 0.000 0.468 80 M N 2.876 122.239 119.600 -0.394 0.000 2.213 80 M HA 0.399 4.854 4.480 -0.041 0.000 0.286 80 M C -1.690 174.349 176.300 -0.434 0.000 1.008 80 M CA -0.356 54.513 55.300 -0.719 0.000 0.937 80 M CB 1.894 33.556 32.600 -1.563 0.000 1.600 80 M HN 0.860 nan 8.290 nan 0.000 0.450 81 Q N 4.057 123.671 119.800 -0.311 0.000 2.297 81 Q HA 0.908 5.224 4.340 -0.041 0.000 0.269 81 Q C -1.947 173.918 176.000 -0.226 0.000 1.051 81 Q CA -0.760 54.907 55.803 -0.226 0.000 0.869 81 Q CB 2.037 30.683 28.738 -0.153 0.000 1.346 81 Q HN 0.862 nan 8.270 nan 0.000 0.457 82 L N 0.978 122.210 121.223 0.015 0.000 2.700 82 L HA 0.414 4.730 4.340 -0.041 0.000 0.255 82 L C -0.986 175.906 176.870 0.037 0.000 0.933 82 L CA -0.648 54.210 54.840 0.030 0.000 0.920 82 L CB 2.370 44.446 42.059 0.028 0.000 1.472 82 L HN 0.909 nan 8.230 nan 0.000 0.426 83 T N -3.309 111.274 114.554 0.048 0.000 2.838 83 T HA 0.334 4.660 4.350 -0.041 0.000 0.292 83 T C 0.865 175.601 174.700 0.061 0.000 1.113 83 T CA 0.031 62.158 62.100 0.045 0.000 1.008 83 T CB 1.657 70.545 68.868 0.032 0.000 1.259 83 T HN 0.623 nan 8.240 nan 0.000 0.520 84 S N -0.031 115.704 115.700 0.057 0.000 2.465 84 S HA -0.115 4.330 4.470 -0.041 0.000 0.241 84 S C 1.318 175.953 174.600 0.059 0.000 1.000 84 S CA 0.783 59.024 58.200 0.068 0.000 0.964 84 S CB -0.638 62.599 63.200 0.061 0.000 0.763 84 S HN 0.718 nan 8.310 nan 0.000 0.512 85 E N 1.697 121.925 120.200 0.046 0.000 2.347 85 E HA -0.033 4.293 4.350 -0.041 0.000 0.196 85 E C 0.799 177.441 176.600 0.069 0.000 1.008 85 E CA 0.659 57.078 56.400 0.032 0.000 0.852 85 E CB -0.322 29.387 29.700 0.014 0.000 0.783 85 E HN 0.674 nan 8.360 nan 0.000 0.505 86 D N 0.345 120.812 120.400 0.111 0.000 2.350 86 D HA 0.028 4.644 4.640 -0.041 0.000 0.213 86 D C 0.006 176.445 176.300 0.231 0.000 1.031 86 D CA 0.141 54.263 54.000 0.203 0.000 0.861 86 D CB 0.287 41.195 40.800 0.180 0.000 0.926 86 D HN -0.127 nan 8.370 nan 0.000 0.520 87 S N 0.785 116.569 115.700 0.140 0.000 2.498 87 S HA 0.479 4.925 4.470 -0.041 0.000 0.281 87 S C 0.346 174.984 174.600 0.063 0.000 1.265 87 S CA -0.253 58.022 58.200 0.126 0.000 1.071 87 S CB 1.128 64.390 63.200 0.103 0.000 0.894 87 S HN 0.379 nan 8.310 nan 0.000 0.491 88 A N 3.154 125.999 122.820 0.042 0.000 2.361 88 A HA 0.582 4.878 4.320 -0.041 0.000 0.297 88 A C -1.609 175.866 177.584 -0.182 0.000 1.036 88 A CA -0.714 51.243 52.037 -0.133 0.000 0.589 88 A CB 0.475 19.287 19.000 -0.313 0.000 1.418 88 A HN 0.531 nan 8.150 nan 0.000 0.539 89 V N 0.815 120.563 119.914 -0.277 0.000 2.398 89 V HA 0.547 4.643 4.120 -0.041 0.000 0.286 89 V C -1.338 174.508 176.094 -0.413 0.000 1.026 89 V CA -0.184 61.955 62.300 -0.269 0.000 0.868 89 V CB 0.899 32.559 31.823 -0.272 0.000 0.982 89 V HN 0.648 nan 8.190 nan 0.000 0.443 90 Y N 4.401 124.640 120.300 -0.102 0.000 2.341 90 Y HA 0.660 5.185 4.550 -0.042 0.000 0.337 90 Y C -0.286 175.630 175.900 0.026 0.000 1.014 90 Y CA -0.622 57.533 58.100 0.092 0.000 1.111 90 Y CB 1.415 39.990 38.460 0.193 0.000 1.194 90 Y HN 0.491 nan 8.280 nan 0.000 0.462 91 F N 2.168 122.387 119.950 0.448 0.000 2.492 91 F HA 0.625 5.128 4.527 -0.040 0.000 0.327 91 F C -0.001 175.851 175.800 0.088 0.000 1.079 91 F CA -1.137 57.062 58.000 0.331 0.000 0.967 91 F CB 1.275 40.572 39.000 0.496 0.000 1.169 91 F HN 0.529 nan 8.300 nan 0.000 0.472 92 c N 1.077 119.634 118.600 -0.071 0.000 2.454 92 c HA 1.013 5.558 4.570 -0.041 0.000 0.336 92 c C -0.329 173.471 174.090 -0.483 0.000 1.189 92 c CA -0.795 55.120 56.329 -0.691 0.000 1.877 92 c CB 0.464 42.227 42.510 -1.244 0.000 2.348 92 c HN 1.094 nan 8.230 nan 0.000 0.508 93 A N 2.381 124.797 122.820 -0.674 0.000 2.572 93 A HA 0.841 5.136 4.320 -0.041 0.000 0.295 93 A C -0.827 176.432 177.584 -0.543 0.000 1.072 93 A CA -0.636 50.865 52.037 -0.892 0.000 0.691 93 A CB 1.274 19.102 19.000 -1.954 0.000 1.291 93 A HN 1.048 nan 8.150 nan 0.000 0.404 94 R N 1.088 121.336 120.500 -0.419 0.000 2.428 94 R HA 0.654 4.970 4.340 -0.041 0.000 0.294 94 R C -0.261 175.921 176.300 -0.198 0.000 1.000 94 R CA -0.174 55.778 56.100 -0.248 0.000 0.960 94 R CB 1.383 31.502 30.300 -0.302 0.000 1.076 94 R HN 0.968 nan 8.270 nan 0.000 0.475 95 A N 2.618 125.409 122.820 -0.049 0.000 2.279 95 A HA 0.292 4.588 4.320 -0.041 0.000 0.306 95 A C 1.139 178.785 177.584 0.103 0.000 1.300 95 A CA -0.169 51.874 52.037 0.010 0.000 0.925 95 A CB 0.891 19.931 19.000 0.067 0.000 1.152 95 A HN 1.019 nan 8.150 nan 0.000 0.544 96 G N 1.867 110.693 108.800 0.043 0.000 2.532 96 G HA2 0.227 4.163 3.960 -0.041 0.000 0.222 96 G HA3 0.227 4.163 3.960 -0.041 0.000 0.222 96 G C 0.898 175.948 174.900 0.249 0.000 1.102 96 G CA 1.435 46.595 45.100 0.100 0.000 0.742 96 G HN 1.759 nan 8.290 nan 0.000 0.577 97 G N -1.703 107.216 108.800 0.199 0.000 2.566 97 G HA2 0.227 4.162 3.960 -0.041 0.000 0.138 97 G HA3 0.227 4.162 3.960 -0.041 0.000 0.138 97 G C -1.270 173.697 174.900 0.113 0.000 1.133 97 G CA -0.256 44.945 45.100 0.168 0.000 1.037 97 G HN 0.197 nan 8.290 nan 0.000 0.491 98 Y N 1.867 122.158 120.300 -0.015 0.000 2.613 98 Y HA 0.519 5.045 4.550 -0.041 0.000 0.354 98 Y C -0.186 175.717 175.900 0.006 0.000 1.063 98 Y CA -0.885 57.172 58.100 -0.072 0.000 1.384 98 Y CB -1.285 37.168 38.460 -0.011 0.000 1.199 98 Y HN 0.531 nan 8.280 nan 0.000 0.517 99 Y N 1.296 121.355 120.300 -0.401 0.000 2.734 99 Y HA -0.170 4.356 4.550 -0.041 0.000 0.086 99 Y C 0.893 176.659 175.900 -0.224 0.000 1.850 99 Y CA 0.614 58.469 58.100 -0.409 0.000 1.222 99 Y CB -0.800 37.278 38.460 -0.638 0.000 1.866 99 Y HN 0.855 nan 8.280 nan 0.000 0.293 100 G N 2.859 111.641 108.800 -0.031 0.000 2.457 100 G HA2 0.384 4.320 3.960 -0.041 0.000 0.316 100 G HA3 0.384 4.320 3.960 -0.041 0.000 0.316 100 G C 0.631 175.513 174.900 -0.030 0.000 1.030 100 G CA -0.069 44.932 45.100 -0.165 0.000 1.073 100 G HN 0.645 nan 8.290 nan 0.000 0.430 101 D N 1.005 121.334 120.400 -0.118 0.000 2.323 101 D HA -0.008 4.608 4.640 -0.041 0.000 0.209 101 D C -0.262 175.802 176.300 -0.393 0.000 0.973 101 D CA 0.476 54.358 54.000 -0.197 0.000 0.874 101 D CB 0.101 40.766 40.800 -0.225 0.000 0.930 101 D HN 0.359 nan 8.370 nan 0.000 0.521 102 Y N -1.150 119.068 120.300 -0.136 0.000 2.421 102 Y HA 0.441 4.967 4.550 -0.041 0.000 0.339 102 Y C -1.016 174.748 175.900 -0.228 0.000 0.996 102 Y CA -1.173 56.878 58.100 -0.082 0.000 1.046 102 Y CB 1.501 39.868 38.460 -0.156 0.000 1.226 102 Y HN -0.232 nan 8.280 nan 0.000 0.445 103 W N 1.104 122.446 121.300 0.070 0.000 2.761 103 W HA 0.709 5.344 4.660 -0.042 0.000 0.340 103 W C 0.336 176.901 176.519 0.076 0.000 1.072 103 W CA -1.119 56.240 57.345 0.023 0.000 1.215 103 W CB 1.602 31.023 29.460 -0.065 0.000 1.420 103 W HN 0.699 nan 8.180 nan 0.000 0.519 104 G N 1.062 110.042 108.800 0.299 0.000 2.580 104 G HA2 0.242 4.178 3.960 -0.041 0.000 0.278 104 G HA3 0.242 4.178 3.960 -0.041 0.000 0.278 104 G C 0.559 175.680 174.900 0.369 0.000 1.212 104 G CA -0.405 44.837 45.100 0.237 0.000 0.939 104 G HN 0.526 nan 8.290 nan 0.000 0.513 105 Q N -0.213 119.740 119.800 0.255 0.000 2.444 105 Q HA 0.242 4.558 4.340 -0.041 0.000 0.206 105 Q C 0.800 176.944 176.000 0.241 0.000 0.948 105 Q CA 0.865 56.824 55.803 0.260 0.000 0.946 105 Q CB -0.281 28.543 28.738 0.144 0.000 1.027 105 Q HN 1.764 nan 8.270 nan 0.000 0.513 106 G N 0.371 109.255 108.800 0.140 0.000 2.721 106 G HA2 -0.153 3.783 3.960 -0.041 0.000 0.686 106 G HA3 -0.153 3.783 3.960 -0.041 0.000 0.686 106 G C -0.919 173.896 174.900 -0.142 0.000 1.236 106 G CA -0.225 44.684 45.100 -0.319 0.000 0.786 106 G HN 0.203 nan 8.290 nan 0.000 0.616 107 T N 1.144 115.634 114.554 -0.106 0.000 2.809 107 T HA 0.604 4.930 4.350 -0.041 0.000 0.284 107 T C 0.331 175.054 174.700 0.038 0.000 0.992 107 T CA 0.289 62.403 62.100 0.022 0.000 0.957 107 T CB 1.559 70.501 68.868 0.123 0.000 0.942 107 T HN 1.224 nan 8.240 nan 0.000 0.439 108 S N 3.078 118.783 115.700 0.009 0.000 2.499 108 S HA 0.515 4.961 4.470 -0.041 0.000 0.275 108 S C -0.267 174.373 174.600 0.067 0.000 1.257 108 S CA -0.493 57.717 58.200 0.017 0.000 1.050 108 S CB 0.083 63.269 63.200 -0.023 0.000 0.937 108 S HN 0.485 nan 8.310 nan 0.000 0.490 109 V N 5.504 125.496 119.914 0.131 0.000 2.444 109 V HA 0.465 4.560 4.120 -0.041 0.000 0.294 109 V C -0.087 176.075 176.094 0.114 0.000 1.022 109 V CA -0.635 61.747 62.300 0.137 0.000 0.850 109 V CB 1.998 33.955 31.823 0.223 0.000 0.992 109 V HN 0.932 nan 8.190 nan 0.000 0.426 110 T N 4.399 118.997 114.554 0.073 0.000 2.792 110 T HA 0.521 4.847 4.350 -0.041 0.000 0.280 110 T C -0.407 174.359 174.700 0.110 0.000 0.990 110 T CA -0.370 61.779 62.100 0.082 0.000 0.960 110 T CB 1.578 70.456 68.868 0.017 0.000 0.939 110 T HN 0.322 nan 8.240 nan 0.000 0.439 111 V N 3.416 123.407 119.914 0.129 0.000 2.328 111 V HA 0.758 4.854 4.120 -0.041 0.000 0.278 111 V C 0.107 176.290 176.094 0.149 0.000 1.021 111 V CA -0.351 62.021 62.300 0.119 0.000 0.838 111 V CB 1.005 32.886 31.823 0.096 0.000 0.999 111 V HN 0.929 nan 8.190 nan 0.000 0.447 112 S N 3.000 118.801 115.700 0.167 0.000 2.565 112 S HA 0.424 4.870 4.470 -0.041 0.000 0.269 112 S C 0.553 175.225 174.600 0.119 0.000 1.153 112 S CA -0.141 58.163 58.200 0.174 0.000 0.835 112 S CB 2.318 65.730 63.200 0.352 0.000 1.122 112 S HN 0.505 nan 8.310 nan 0.000 0.462 113 S N 1.250 116.980 115.700 0.049 0.000 2.524 113 S HA 0.376 4.821 4.470 -0.041 0.000 0.216 113 S C 0.904 175.493 174.600 -0.019 0.000 0.987 113 S CA 0.336 58.546 58.200 0.017 0.000 0.909 113 S CB -0.111 63.086 63.200 -0.006 0.000 0.781 113 S HN 0.991 nan 8.310 nan 0.000 0.521 114 A N 2.530 125.291 122.820 -0.098 0.000 2.466 114 A HA 0.305 4.601 4.320 -0.041 0.000 0.238 114 A C 0.349 177.885 177.584 -0.080 0.000 1.074 114 A CA 0.068 51.942 52.037 -0.271 0.000 0.774 114 A CB 0.251 18.726 19.000 -0.875 0.000 1.015 114 A HN 0.095 nan 8.150 nan 0.000 0.498 115 K N 1.246 121.607 120.400 -0.065 0.000 2.118 115 K HA 0.348 4.643 4.320 -0.041 0.000 0.264 115 K C 0.095 176.828 176.600 0.221 0.000 1.000 115 K CA -0.209 56.124 56.287 0.077 0.000 0.929 115 K CB 0.517 33.042 32.500 0.041 0.000 1.021 115 K HN 0.660 nan 8.250 nan 0.000 0.463 116 T N 2.169 116.878 114.554 0.259 0.000 2.888 116 T HA 0.178 4.503 4.350 -0.041 0.000 0.301 116 T C -0.168 174.698 174.700 0.277 0.000 1.001 116 T CA 0.232 62.528 62.100 0.327 0.000 1.147 116 T CB 0.163 69.153 68.868 0.203 0.000 0.931 116 T HN 0.383 nan 8.240 nan 0.000 0.541 117 T N 6.088 120.858 114.554 0.359 0.000 2.937 117 T HA 0.432 4.758 4.350 -0.041 0.000 0.297 117 T C -2.624 172.247 174.700 0.286 0.000 0.991 117 T CA -1.303 60.953 62.100 0.260 0.000 0.990 117 T CB 1.886 70.875 68.868 0.202 0.000 0.991 117 T HN 0.326 nan 8.240 nan 0.000 0.440 118 P HA 0.261 nan 4.420 nan 0.000 0.272 118 P C -2.696 174.641 177.300 0.062 0.000 1.230 118 P CA -1.441 61.769 63.100 0.184 0.000 0.788 118 P CB -0.157 31.623 31.700 0.132 0.000 0.949 119 P HA 0.153 nan 4.420 nan 0.000 0.281 119 P C -0.568 176.674 177.300 -0.096 0.000 1.249 119 P CA -0.225 62.836 63.100 -0.065 0.000 0.810 119 P CB 0.720 32.266 31.700 -0.258 0.000 1.008 120 S N 0.764 116.384 115.700 -0.134 0.000 2.442 120 S HA 0.373 4.819 4.470 -0.041 0.000 0.297 120 S C -0.137 174.152 174.600 -0.519 0.000 1.131 120 S CA -0.565 57.437 58.200 -0.329 0.000 1.092 120 S CB 0.620 63.615 63.200 -0.343 0.000 0.998 120 S HN 0.191 nan 8.310 nan 0.000 0.478 121 V N 5.011 124.616 119.914 -0.515 0.000 2.384 121 V HA 0.431 4.527 4.120 -0.041 0.000 0.287 121 V C -1.329 174.511 176.094 -0.423 0.000 1.020 121 V CA -0.655 61.407 62.300 -0.396 0.000 0.850 121 V CB 0.501 32.191 31.823 -0.220 0.000 0.987 121 V HN 0.763 nan 8.190 nan 0.000 0.436 122 Y N 6.162 126.475 120.300 0.022 0.000 2.364 122 Y HA 0.544 5.083 4.550 -0.020 0.000 0.340 122 Y C -2.096 173.832 175.900 0.047 0.000 0.975 122 Y CA -3.263 54.858 58.100 0.034 0.000 1.089 122 Y CB 1.760 40.243 38.460 0.038 0.000 1.192 122 Y HN 0.422 nan 8.280 nan 0.000 0.454 123 P HA 0.224 nan 4.420 nan 0.000 0.275 123 P C -0.950 176.448 177.300 0.162 0.000 1.227 123 P CA -0.108 63.095 63.100 0.172 0.000 0.781 123 P CB 1.495 33.291 31.700 0.159 0.000 0.906 124 L N 2.304 123.618 121.223 0.153 0.000 2.366 124 L HA 0.604 4.919 4.340 -0.041 0.000 0.266 124 L C 0.271 177.183 176.870 0.070 0.000 1.010 124 L CA -0.614 54.291 54.840 0.109 0.000 0.879 124 L CB 1.347 43.471 42.059 0.108 0.000 1.228 124 L HN 0.392 nan 8.230 nan 0.000 0.439 125 A N 3.740 126.604 122.820 0.074 0.000 2.356 125 A HA 0.874 5.169 4.320 -0.041 0.000 0.323 125 A C -2.460 175.159 177.584 0.057 0.000 1.119 125 A CA -1.605 50.470 52.037 0.063 0.000 0.790 125 A CB 0.664 19.774 19.000 0.184 0.000 1.273 125 A HN 0.468 nan 8.150 nan 0.000 0.452 126 P HA 0.096 nan 4.420 nan 0.000 0.253 126 P C 0.729 178.077 177.300 0.081 0.000 1.159 126 P CA 1.082 64.215 63.100 0.055 0.000 0.779 126 P CB 0.408 32.163 31.700 0.092 0.000 0.745 127 G N 1.740 110.571 108.800 0.052 0.000 3.086 127 G HA2 0.062 3.998 3.960 -0.041 0.000 0.159 127 G HA3 0.062 3.998 3.960 -0.041 0.000 0.159 127 G C 0.045 174.970 174.900 0.042 0.000 1.654 127 G CA -0.282 44.847 45.100 0.047 0.000 1.078 127 G HN 0.452 nan 8.290 nan 0.000 0.558 128 S N 0.380 116.098 115.700 0.030 0.000 4.120 128 S HA 0.518 4.964 4.470 -0.041 0.000 0.196 128 S C -0.022 174.591 174.600 0.021 0.000 1.447 128 S CA 0.421 58.636 58.200 0.025 0.000 0.939 128 S CB -0.995 62.216 63.200 0.018 0.000 1.496 128 S HN 1.583 nan 8.310 nan 0.000 0.460 129 A N 2.265 125.101 122.820 0.026 0.000 1.558 129 A HA 0.557 4.853 4.320 -0.041 0.000 0.243 129 A C 0.298 177.898 177.584 0.026 0.000 1.426 129 A CA -0.343 51.707 52.037 0.021 0.000 1.328 129 A CB -0.853 18.156 19.000 0.015 0.000 0.887 129 A HN 1.347 nan 8.150 nan 0.000 0.636 134 T N 1.428 115.991 114.554 0.014 0.000 0.543 134 T HA -0.299 4.027 4.350 -0.041 0.000 0.774 134 T C 0.447 175.161 174.700 0.024 0.000 0.992 134 T CA 1.619 63.727 62.100 0.014 0.000 4.076 134 T CB -0.884 67.987 68.868 0.005 0.000 2.302 134 T HN 0.980 nan 8.240 nan 0.000 0.398 135 N N -2.318 116.396 118.700 0.023 0.000 1.944 135 N HA 0.201 4.917 4.740 -0.041 0.000 0.255 135 N C 1.196 176.724 175.510 0.030 0.000 1.272 135 N CA 0.653 53.722 53.050 0.031 0.000 0.783 135 N CB -0.005 38.497 38.487 0.025 0.000 1.379 135 N HN 0.517 nan 8.380 nan 0.000 0.517 136 S N -0.497 115.215 115.700 0.020 0.000 2.456 136 S HA 0.413 4.859 4.470 -0.041 0.000 0.224 136 S C 0.282 174.891 174.600 0.014 0.000 1.035 136 S CA 0.219 58.429 58.200 0.017 0.000 0.940 136 S CB 0.065 63.271 63.200 0.010 0.000 0.799 136 S HN 0.242 nan 8.310 nan 0.000 0.508 137 M N 0.886 120.490 119.600 0.007 0.000 2.572 137 M HA 0.590 5.046 4.480 -0.041 0.000 0.299 137 M C -1.550 174.739 176.300 -0.018 0.000 1.205 137 M CA -0.653 54.642 55.300 -0.009 0.000 0.876 137 M CB 2.524 35.111 32.600 -0.021 0.000 1.728 137 M HN -0.055 nan 8.290 nan 0.000 0.458 138 V N 0.844 120.727 119.914 -0.052 0.000 2.760 138 V HA 0.648 4.743 4.120 -0.041 0.000 0.309 138 V C -1.103 174.881 176.094 -0.182 0.000 1.077 138 V CA -0.124 62.121 62.300 -0.092 0.000 0.910 138 V CB 2.556 34.338 31.823 -0.068 0.000 1.008 138 V HN 0.905 nan 8.190 nan 0.000 0.424 139 T N 7.846 122.296 114.554 -0.175 0.000 2.794 139 T HA 0.692 5.018 4.350 -0.041 0.000 0.280 139 T C -0.419 174.129 174.700 -0.254 0.000 0.987 139 T CA -0.155 61.828 62.100 -0.194 0.000 0.993 139 T CB 0.918 69.729 68.868 -0.096 0.000 0.939 139 T HN 0.545 nan 8.240 nan 0.000 0.449 140 L N 1.579 122.608 121.223 -0.323 0.000 2.256 140 L HA 1.003 5.319 4.340 -0.041 0.000 0.261 140 L C 0.585 177.375 176.870 -0.133 0.000 1.022 140 L CA -1.068 53.596 54.840 -0.293 0.000 0.828 140 L CB 2.107 43.883 42.059 -0.471 0.000 1.374 140 L HN 0.816 nan 8.230 nan 0.000 0.436 141 G N -1.006 107.848 108.800 0.091 0.000 2.495 141 G HA2 0.532 4.467 3.960 -0.041 0.000 0.294 141 G HA3 0.532 4.467 3.960 -0.041 0.000 0.294 141 G C -2.325 172.827 174.900 0.420 0.000 1.397 141 G CA -0.360 44.944 45.100 0.340 0.000 0.790 141 G HN 0.598 nan 8.290 nan 0.000 0.486 142 c N -0.464 118.358 118.600 0.370 0.000 2.609 142 c HA 0.715 5.260 4.570 -0.041 0.000 0.313 142 c C -0.673 173.509 174.090 0.153 0.000 1.175 142 c CA -0.589 55.847 56.329 0.177 0.000 1.434 142 c CB 0.924 43.415 42.510 -0.032 0.000 2.005 142 c HN 0.832 nan 8.230 nan 0.000 0.471 143 L N 4.482 125.791 121.223 0.145 0.000 2.287 143 L HA 0.757 5.073 4.340 -0.041 0.000 0.287 143 L C -0.704 176.226 176.870 0.100 0.000 1.022 143 L CA 0.119 55.054 54.840 0.158 0.000 0.814 143 L CB 1.264 43.456 42.059 0.223 0.000 1.217 143 L HN 0.502 nan 8.230 nan 0.000 0.420 144 V N 5.804 125.774 119.914 0.094 0.000 2.328 144 V HA 0.516 4.611 4.120 -0.041 0.000 0.278 144 V C -0.071 176.128 176.094 0.175 0.000 1.021 144 V CA -0.625 61.706 62.300 0.053 0.000 0.838 144 V CB 1.003 32.832 31.823 0.011 0.000 0.999 144 V HN 0.813 nan 8.190 nan 0.000 0.447 145 K N 3.285 123.762 120.400 0.128 0.000 2.435 145 K HA 0.666 4.962 4.320 -0.041 0.000 0.251 145 K C 0.598 177.292 176.600 0.157 0.000 0.954 145 K CA 0.055 56.448 56.287 0.176 0.000 0.820 145 K CB 2.001 34.627 32.500 0.211 0.000 1.292 145 K HN 0.912 nan 8.250 nan 0.000 0.436 146 G N 2.522 111.390 108.800 0.113 0.000 2.246 146 G HA2 -0.279 3.657 3.960 -0.041 0.000 0.273 146 G HA3 -0.279 3.657 3.960 -0.041 0.000 0.273 146 G C -0.709 174.265 174.900 0.123 0.000 1.055 146 G CA 1.042 46.190 45.100 0.079 0.000 0.851 146 G HN 0.671 nan 8.290 nan 0.000 0.500 147 Y N -2.150 118.182 120.300 0.054 0.000 2.567 147 Y HA 0.885 5.419 4.550 -0.026 0.000 0.333 147 Y C -0.439 175.610 175.900 0.247 0.000 1.106 147 Y CA -2.994 55.110 58.100 0.007 0.000 1.157 147 Y CB 1.511 39.784 38.460 -0.312 0.000 1.277 147 Y HN 0.487 nan 8.280 nan 0.000 0.490 148 F N 3.000 123.105 119.950 0.259 0.000 2.669 148 F HA 0.574 5.076 4.527 -0.042 0.000 0.315 148 F C -3.095 172.979 175.800 0.457 0.000 1.109 148 F CA -1.841 56.354 58.000 0.325 0.000 1.028 148 F CB 2.213 41.312 39.000 0.165 0.000 1.287 148 F HN 0.482 nan 8.300 nan 0.000 0.452 149 P HA 0.277 nan 4.420 nan 0.000 0.314 149 P C -1.051 176.213 177.300 -0.061 0.000 1.306 149 P CA -0.282 62.350 63.100 -0.780 0.000 0.782 149 P CB 1.348 32.501 31.700 -0.913 0.000 1.337 150 E N 0.257 120.287 120.200 -0.283 0.000 2.392 150 E HA 0.265 4.591 4.350 -0.041 0.000 0.259 150 E C -1.756 174.802 176.600 -0.069 0.000 1.108 150 E CA -0.919 55.366 56.400 -0.192 0.000 0.916 150 E CB 0.036 29.483 29.700 -0.421 0.000 0.989 150 E HN 0.436 nan 8.360 nan 0.000 0.432 151 P HA 0.383 nan 4.420 nan 0.000 0.295 151 P C -1.037 176.266 177.300 0.004 0.000 1.303 151 P CA -0.610 62.481 63.100 -0.016 0.000 0.907 151 P CB 1.514 33.188 31.700 -0.044 0.000 1.322 152 V N -4.237 115.611 119.914 -0.111 0.000 2.914 152 V HA 0.755 4.850 4.120 -0.041 0.000 0.314 152 V C -0.523 175.496 176.094 -0.125 0.000 1.084 152 V CA -0.550 61.634 62.300 -0.193 0.000 0.963 152 V CB 1.441 32.957 31.823 -0.511 0.000 1.025 152 V HN 0.485 nan 8.190 nan 0.000 0.432 153 T N 2.782 117.268 114.554 -0.113 0.000 2.779 153 T HA 0.728 5.053 4.350 -0.041 0.000 0.280 153 T C -0.196 174.435 174.700 -0.114 0.000 0.987 153 T CA -0.277 61.772 62.100 -0.086 0.000 0.966 153 T CB 1.436 70.266 68.868 -0.063 0.000 0.933 153 T HN 0.713 nan 8.240 nan 0.000 0.442 163 S N -0.428 115.297 115.700 0.043 0.000 3.521 163 S HA -0.165 4.281 4.470 -0.041 0.000 0.328 163 S C 1.317 175.934 174.600 0.029 0.000 1.165 163 S CA 1.839 60.050 58.200 0.018 0.000 0.941 163 S CB -1.384 61.825 63.200 0.015 0.000 0.951 163 S HN 1.123 nan 8.310 nan 0.000 0.539 164 G N -0.391 108.441 108.800 0.053 0.000 2.213 164 G HA2 -0.323 3.613 3.960 -0.041 0.000 0.236 164 G HA3 -0.323 3.613 3.960 -0.041 0.000 0.236 164 G C 0.901 175.835 174.900 0.058 0.000 0.991 164 G CA 0.779 45.911 45.100 0.054 0.000 0.629 164 G HN 1.639 nan 8.290 nan 0.000 0.517 165 S N -0.886 114.851 115.700 0.061 0.000 2.489 165 S HA 0.414 4.859 4.470 -0.041 0.000 0.228 165 S C 0.893 175.525 174.600 0.054 0.000 0.995 165 S CA 1.175 59.406 58.200 0.050 0.000 0.934 165 S CB 0.317 63.545 63.200 0.047 0.000 0.771 165 S HN 1.206 nan 8.310 nan 0.000 0.522 166 L N 2.511 123.784 121.223 0.084 0.000 2.295 166 L HA 0.599 4.915 4.340 -0.041 0.000 0.281 166 L C 0.586 177.491 176.870 0.059 0.000 1.018 166 L CA 0.061 54.939 54.840 0.063 0.000 0.841 166 L CB 1.357 43.470 42.059 0.090 0.000 1.218 166 L HN 0.251 nan 8.230 nan 0.000 0.424 167 S N 0.499 116.202 115.700 0.006 0.000 2.619 167 S HA 0.262 4.708 4.470 -0.041 0.000 0.238 167 S C 0.648 175.204 174.600 -0.074 0.000 1.068 167 S CA -0.112 58.083 58.200 -0.009 0.000 0.926 167 S CB -0.034 63.167 63.200 0.002 0.000 0.864 167 S HN 0.492 nan 8.310 nan 0.000 0.493 168 S N 1.916 117.566 115.700 -0.083 0.000 2.564 168 S HA 0.597 5.043 4.470 -0.041 0.000 0.278 168 S C 0.851 175.347 174.600 -0.174 0.000 1.333 168 S CA 0.271 58.404 58.200 -0.111 0.000 1.048 168 S CB 0.248 63.401 63.200 -0.079 0.000 0.900 168 S HN 1.313 nan 8.310 nan 0.000 0.505 172 H N 1.849 120.855 119.070 -0.108 0.000 2.970 172 H HA 0.477 5.009 4.556 -0.041 0.000 0.315 172 H C -0.704 174.431 175.328 -0.322 0.000 0.992 172 H CA -0.365 55.508 56.048 -0.292 0.000 1.363 172 H CB 2.132 31.664 29.762 -0.383 0.000 1.532 172 H HN 0.581 nan 8.280 nan 0.000 0.514 173 T N 5.094 119.553 114.554 -0.159 0.000 2.753 173 T HA 0.299 4.624 4.350 -0.041 0.000 0.297 173 T C 0.308 174.915 174.700 -0.155 0.000 0.981 173 T CA -0.480 61.608 62.100 -0.021 0.000 0.956 173 T CB -0.039 68.864 68.868 0.058 0.000 0.936 173 T HN 0.146 nan 8.240 nan 0.000 0.463 174 F N 3.610 123.631 119.950 0.117 0.000 2.389 174 F HA 0.398 4.899 4.527 -0.044 0.000 0.337 174 F C -1.718 174.131 175.800 0.082 0.000 1.112 174 F CA -2.615 55.438 58.000 0.089 0.000 1.192 174 F CB -0.202 38.845 39.000 0.078 0.000 1.185 174 F HN 0.321 nan 8.300 nan 0.000 0.552 175 P HA 0.146 nan 4.420 nan 0.000 0.265 175 P C -0.787 176.623 177.300 0.184 0.000 1.193 175 P CA -0.160 63.035 63.100 0.158 0.000 0.765 175 P CB 0.459 32.236 31.700 0.127 0.000 0.823 176 A N 2.913 125.830 122.820 0.162 0.000 2.366 176 A HA 0.468 4.763 4.320 -0.041 0.000 0.249 176 A C 0.043 177.765 177.584 0.229 0.000 1.084 176 A CA -0.169 51.991 52.037 0.205 0.000 0.794 176 A CB 0.022 19.131 19.000 0.182 0.000 1.034 176 A HN 0.470 nan 8.150 nan 0.000 0.491 177 V N 0.356 120.414 119.914 0.240 0.000 2.588 177 V HA 0.700 4.796 4.120 -0.041 0.000 0.304 177 V C -0.514 175.654 176.094 0.124 0.000 1.042 177 V CA -0.950 61.457 62.300 0.179 0.000 0.877 177 V CB 1.113 32.992 31.823 0.094 0.000 0.996 177 V HN 0.928 nan 8.190 nan 0.000 0.425 178 L N 3.653 124.878 121.223 0.004 0.000 2.312 178 L HA 0.721 5.037 4.340 -0.041 0.000 0.281 178 L C -0.205 176.547 176.870 -0.196 0.000 1.070 178 L CA 0.586 55.221 54.840 -0.341 0.000 0.805 178 L CB 1.208 42.982 42.059 -0.474 0.000 1.174 178 L HN 1.060 nan 8.230 nan 0.000 0.434 179 Q N 3.523 123.190 119.800 -0.223 0.000 2.352 179 Q HA 0.462 4.778 4.340 -0.041 0.000 0.270 179 Q C -0.797 175.117 176.000 -0.143 0.000 1.006 179 Q CA -0.385 55.337 55.803 -0.135 0.000 0.880 179 Q CB 1.723 30.413 28.738 -0.081 0.000 1.392 179 Q HN 0.956 nan 8.270 nan 0.000 0.401 184 L N 1.369 122.444 121.223 -0.245 0.000 2.401 184 L HA 0.476 4.792 4.340 -0.041 0.000 0.266 184 L C -0.936 175.748 176.870 -0.310 0.000 0.991 184 L CA -0.880 53.852 54.840 -0.180 0.000 0.818 184 L CB 1.977 43.981 42.059 -0.092 0.000 1.321 184 L HN -0.146 nan 8.230 nan 0.000 0.413 185 Y N 0.481 120.583 120.300 -0.330 0.000 2.335 185 Y HA 0.525 5.050 4.550 -0.042 0.000 0.323 185 Y C 0.387 176.024 175.900 -0.438 0.000 1.224 185 Y CA -0.200 57.589 58.100 -0.519 0.000 1.241 185 Y CB 2.038 39.874 38.460 -1.039 0.000 1.235 185 Y HN 0.379 nan 8.280 nan 0.000 0.492 186 T N 4.446 119.019 114.554 0.032 0.000 2.921 186 T HA 0.595 4.920 4.350 -0.041 0.000 0.297 186 T C -1.440 173.391 174.700 0.218 0.000 1.013 186 T CA -0.681 61.503 62.100 0.140 0.000 0.990 186 T CB 1.104 70.028 68.868 0.092 0.000 1.023 186 T HN 0.590 nan 8.240 nan 0.000 0.447 187 L N 1.407 122.794 121.223 0.273 0.000 2.359 187 L HA 0.961 5.276 4.340 -0.041 0.000 0.256 187 L C -1.141 175.852 176.870 0.206 0.000 1.026 187 L CA -0.412 54.577 54.840 0.248 0.000 0.828 187 L CB 2.312 44.538 42.059 0.278 0.000 1.406 187 L HN 0.668 nan 8.230 nan 0.000 0.413 188 S N 0.551 116.397 115.700 0.243 0.000 2.588 188 S HA 0.767 5.213 4.470 -0.041 0.000 0.275 188 S C -1.623 173.230 174.600 0.420 0.000 1.130 188 S CA -0.396 57.957 58.200 0.255 0.000 0.855 188 S CB 1.925 65.210 63.200 0.141 0.000 1.116 188 S HN 0.777 nan 8.310 nan 0.000 0.472 189 S N 1.528 117.472 115.700 0.407 0.000 2.614 189 S HA 0.675 5.121 4.470 -0.041 0.000 0.275 189 S C -1.054 173.876 174.600 0.551 0.000 1.161 189 S CA -0.420 58.078 58.200 0.496 0.000 0.969 189 S CB 1.085 64.540 63.200 0.425 0.000 1.059 189 S HN 0.991 nan 8.310 nan 0.000 0.482 190 S N 2.863 118.827 115.700 0.441 0.000 2.568 190 S HA 0.885 5.331 4.470 -0.041 0.000 0.302 190 S C -0.926 173.597 174.600 -0.129 0.000 1.082 190 S CA -0.750 57.568 58.200 0.197 0.000 1.009 190 S CB 1.697 65.044 63.200 0.245 0.000 1.069 190 S HN 1.110 nan 8.310 nan 0.000 0.500 191 V N 1.697 121.344 119.914 -0.444 0.000 2.733 191 V HA 0.641 4.737 4.120 -0.041 0.000 0.306 191 V C -1.062 174.770 176.094 -0.436 0.000 1.084 191 V CA -0.151 61.761 62.300 -0.647 0.000 0.905 191 V CB 2.176 33.192 31.823 -1.344 0.000 1.010 191 V HN 1.137 nan 8.190 nan 0.000 0.424 192 T N 6.477 120.850 114.554 -0.301 0.000 2.758 192 T HA 0.675 5.001 4.350 -0.041 0.000 0.285 192 T C -0.372 174.210 174.700 -0.197 0.000 0.981 192 T CA -0.237 61.737 62.100 -0.209 0.000 0.965 192 T CB 1.241 70.042 68.868 -0.112 0.000 0.927 192 T HN 1.063 nan 8.240 nan 0.000 0.448 193 V N 1.693 121.498 119.914 -0.181 0.000 3.126 193 V HA 0.811 4.907 4.120 -0.041 0.000 0.314 193 V C -3.099 172.964 176.094 -0.052 0.000 1.138 193 V CA -3.439 58.790 62.300 -0.117 0.000 1.034 193 V CB 1.661 33.414 31.823 -0.116 0.000 1.075 193 V HN 0.443 nan 8.190 nan 0.000 0.442 194 P HA 0.272 nan 4.420 nan 0.000 0.268 194 P C 0.690 178.026 177.300 0.059 0.000 1.204 194 P CA 0.292 63.403 63.100 0.017 0.000 0.768 194 P CB 0.962 32.675 31.700 0.020 0.000 0.842 195 S N 0.587 116.324 115.700 0.062 0.000 2.399 195 S HA -0.098 4.347 4.470 -0.041 0.000 0.231 195 S C 1.109 175.779 174.600 0.116 0.000 1.022 195 S CA 1.138 59.402 58.200 0.107 0.000 0.983 195 S CB -0.544 62.702 63.200 0.078 0.000 0.803 195 S HN 0.710 nan 8.310 nan 0.000 0.480 199 W N 3.863 125.161 121.300 -0.003 0.000 2.736 199 W HA 0.749 5.381 4.660 -0.047 0.000 0.335 199 W C -2.775 173.748 176.519 0.006 0.000 1.059 199 W CA -1.835 55.511 57.345 0.002 0.000 1.226 199 W CB 1.958 31.416 29.460 -0.004 0.000 1.416 199 W HN -0.033 nan 8.180 nan 0.000 0.505 203 E N 4.550 124.769 120.200 0.032 0.000 2.014 203 E HA 0.392 4.717 4.350 -0.041 0.000 0.275 203 E C -0.142 176.549 176.600 0.152 0.000 0.997 203 E CA 0.122 56.569 56.400 0.079 0.000 0.804 203 E CB 1.187 30.940 29.700 0.089 0.000 1.090 203 E HN 0.672 nan 8.360 nan 0.000 0.401 204 T N -0.766 113.862 114.554 0.123 0.000 2.908 204 T HA 0.150 4.476 4.350 -0.041 0.000 0.325 204 T C 0.478 175.333 174.700 0.258 0.000 1.092 204 T CA -0.490 61.723 62.100 0.189 0.000 1.125 204 T CB 0.589 69.532 68.868 0.125 0.000 1.016 204 T HN 0.070 nan 8.240 nan 0.000 0.550 205 V N 3.130 123.251 119.914 0.346 0.000 2.577 205 V HA 0.620 4.715 4.120 -0.041 0.000 0.303 205 V C 0.204 176.510 176.094 0.354 0.000 1.042 205 V CA -0.665 61.829 62.300 0.324 0.000 0.872 205 V CB 2.007 33.966 31.823 0.227 0.000 0.998 205 V HN 1.266 nan 8.190 nan 0.000 0.423 209 N N 1.121 119.559 118.700 -0.436 0.000 2.399 209 N HA 0.671 5.387 4.740 -0.041 0.000 0.280 209 N C -1.110 174.247 175.510 -0.257 0.000 1.008 209 N CA -0.612 52.286 53.050 -0.253 0.000 0.894 209 N CB 2.129 40.519 38.487 -0.161 0.000 1.273 209 N HN 0.709 nan 8.380 nan 0.000 0.486 210 V N 1.052 120.840 119.914 -0.211 0.000 2.350 210 V HA 0.762 4.857 4.120 -0.041 0.000 0.285 210 V C -0.232 175.775 176.094 -0.146 0.000 1.014 210 V CA -0.863 61.318 62.300 -0.199 0.000 0.831 210 V CB 1.045 32.734 31.823 -0.223 0.000 1.000 210 V HN 0.826 nan 8.190 nan 0.000 0.433 211 A N 3.345 126.091 122.820 -0.122 0.000 2.292 211 A HA 0.666 4.962 4.320 -0.041 0.000 0.319 211 A C -0.348 177.212 177.584 -0.040 0.000 1.206 211 A CA -0.431 51.561 52.037 -0.074 0.000 0.835 211 A CB 0.436 19.396 19.000 -0.066 0.000 1.164 211 A HN 0.986 nan 8.150 nan 0.000 0.505 212 H N 4.352 123.336 119.070 -0.143 0.000 2.675 212 H HA 0.269 4.794 4.556 -0.053 0.000 0.258 212 H C -2.284 172.995 175.328 -0.082 0.000 1.271 212 H CA -1.892 54.068 56.048 -0.146 0.000 1.462 212 H CB 1.418 31.085 29.762 -0.159 0.000 1.467 212 H HN 0.400 nan 8.280 nan 0.000 0.501 213 P HA -0.208 nan 4.420 nan 0.000 0.216 213 P C 1.515 178.648 177.300 -0.279 0.000 1.157 213 P CA 2.112 65.101 63.100 -0.185 0.000 0.880 213 P CB 0.213 31.837 31.700 -0.126 0.000 0.791 214 A N 0.021 122.557 122.820 -0.473 0.000 1.903 214 A HA -0.254 4.042 4.320 -0.041 0.000 0.219 214 A C 2.190 179.588 177.584 -0.311 0.000 1.191 214 A CA 2.791 54.579 52.037 -0.415 0.000 0.638 214 A CB -1.628 17.073 19.000 -0.498 0.000 0.823 214 A HN 0.388 nan 8.150 nan 0.000 0.451 215 S N -2.186 113.271 115.700 -0.404 0.000 2.577 215 S HA 0.310 4.756 4.470 -0.041 0.000 0.219 215 S C 0.553 175.126 174.600 -0.045 0.000 0.962 215 S CA 0.744 58.897 58.200 -0.077 0.000 0.921 215 S CB -0.310 62.981 63.200 0.153 0.000 0.789 215 S HN 0.795 nan 8.310 nan 0.000 0.497 216 S N 1.011 116.655 115.700 -0.093 0.000 3.614 216 S HA -0.124 4.321 4.470 -0.041 0.000 0.360 216 S C 0.004 174.590 174.600 -0.023 0.000 1.023 216 S CA 1.043 59.212 58.200 -0.053 0.000 1.114 216 S CB -2.054 61.126 63.200 -0.033 0.000 0.907 216 S HN 0.824 nan 8.310 nan 0.000 0.470 217 T N 1.267 115.816 114.554 -0.009 0.000 2.893 217 T HA 0.673 4.998 4.350 -0.041 0.000 0.291 217 T C -0.420 174.279 174.700 -0.002 0.000 1.028 217 T CA -0.784 61.322 62.100 0.011 0.000 0.995 217 T CB 2.309 71.207 68.868 0.050 0.000 1.051 217 T HN 0.314 nan 8.240 nan 0.000 0.470 218 K N 1.682 122.069 120.400 -0.021 0.000 2.535 218 K HA 0.675 4.970 4.320 -0.041 0.000 0.251 218 K C -1.650 174.919 176.600 -0.053 0.000 0.942 218 K CA -0.785 55.475 56.287 -0.044 0.000 0.798 218 K CB 1.982 34.455 32.500 -0.045 0.000 1.267 218 K HN 0.488 nan 8.250 nan 0.000 0.434 219 V N 1.771 121.638 119.914 -0.078 0.000 2.656 219 V HA 0.606 4.701 4.120 -0.041 0.000 0.307 219 V C -1.650 174.385 176.094 -0.098 0.000 1.051 219 V CA -0.489 61.764 62.300 -0.079 0.000 0.893 219 V CB 1.955 33.726 31.823 -0.087 0.000 0.999 219 V HN 0.810 nan 8.190 nan 0.000 0.426 220 D N 4.106 124.461 120.400 -0.074 0.000 2.308 220 D HA 0.497 5.113 4.640 -0.041 0.000 0.242 220 D C -0.953 175.315 176.300 -0.055 0.000 1.059 220 D CA -0.363 53.591 54.000 -0.077 0.000 0.830 220 D CB 2.289 43.061 40.800 -0.046 0.000 1.161 220 D HN 0.562 nan 8.370 nan 0.000 0.494 221 K N 1.626 121.986 120.400 -0.067 0.000 2.450 221 K HA 0.211 4.506 4.320 -0.041 0.000 0.257 221 K C -0.660 175.962 176.600 0.036 0.000 0.953 221 K CA -0.673 55.605 56.287 -0.015 0.000 0.844 221 K CB 1.451 33.936 32.500 -0.026 0.000 1.103 221 K HN 0.147 nan 8.250 nan 0.000 0.429 222 K N 5.197 125.643 120.400 0.077 0.000 2.249 222 K HA 0.271 4.567 4.320 -0.041 0.000 0.280 222 K C -0.084 176.627 176.600 0.185 0.000 1.033 222 K CA -0.596 55.773 56.287 0.136 0.000 0.946 222 K CB 0.530 33.101 32.500 0.118 0.000 1.005 222 K HN 0.438 nan 8.250 nan 0.000 0.469 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.224 63.100 0.206 0.000 0.800 227 P CB 0.000 31.672 31.700 -0.046 0.000 0.726