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 2xzn_1_4 DATA FIRST_RESID 15 DATA SEQUENCE KKGAKKRTID PLSRKEWYDF RAPIPFSSKS FGKTLVTKSS GNRIASEEIK DATA SEQUENCE GRVVESTLAD LKDNSNDKAW RKVKLVIDEV DGRNAKTSFY GLDITRDRLC DATA SEQUENCE SMIRKWQTLI EARVDCKTND GYIIRVFTLA FTKKTSAGKQ SSTSTCYAKS DATA SEQUENCE SQVRAIRRKI NTFITNEAAK LGIAEFSKNL IGEDYTKKIE KETKNIFPLQ DATA SEQUENCE NITIRKVKVL KRPKL 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.601 176.600 0.002 0.000 0.988 15 K CA 0.000 56.288 56.287 0.002 0.000 0.838 15 K CB 0.000 32.501 32.500 0.002 0.000 1.064 16 K N 1.290 121.691 120.400 0.002 0.000 2.675 16 K HA 0.284 4.604 4.320 0.000 0.000 0.224 16 K C -0.223 176.378 176.600 0.002 0.000 1.003 16 K CA -0.314 55.974 56.287 0.002 0.000 1.034 16 K CB 1.050 33.551 32.500 0.002 0.000 1.218 16 K HN 0.790 nan 8.250 nan 0.000 0.507 17 G N 1.345 110.147 108.800 0.002 0.000 2.720 17 G HA2 0.162 4.122 3.960 0.000 0.000 0.237 17 G HA3 0.162 4.122 3.960 0.000 0.000 0.237 17 G C 0.603 175.504 174.900 0.002 0.000 1.239 17 G CA 0.208 45.309 45.100 0.003 0.000 0.847 17 G HN 0.664 nan 8.290 nan 0.000 0.593 18 A N 0.093 122.914 122.820 0.003 0.000 2.390 18 A HA 0.437 4.757 4.320 0.000 0.000 0.232 18 A C 0.930 178.515 177.584 0.003 0.000 1.233 18 A CA 0.461 52.500 52.037 0.002 0.000 0.907 18 A CB 0.266 19.268 19.000 0.002 0.000 0.967 18 A HN 0.616 nan 8.150 nan 0.000 0.512 19 K N -0.507 119.895 120.400 0.003 0.000 2.533 19 K HA 0.595 4.915 4.320 0.000 0.000 0.284 19 K C -1.484 175.119 176.600 0.004 0.000 1.025 19 K CA -0.972 55.317 56.287 0.004 0.000 0.900 19 K CB 1.803 34.305 32.500 0.005 0.000 1.519 19 K HN 0.208 nan 8.250 nan 0.000 0.432 20 K N 0.269 120.672 120.400 0.005 0.000 2.578 20 K HA 0.226 4.546 4.320 0.000 0.000 0.263 20 K C -1.641 174.963 176.600 0.006 0.000 0.973 20 K CA -0.831 55.459 56.287 0.005 0.000 0.909 20 K CB 1.608 34.111 32.500 0.004 0.000 1.326 20 K HN 0.524 nan 8.250 nan 0.000 0.440 21 R N 2.235 122.740 120.500 0.008 0.000 2.404 21 R HA 0.151 4.491 4.340 0.000 0.000 0.315 21 R C -1.056 175.249 176.300 0.009 0.000 1.032 21 R CA 0.554 56.660 56.100 0.009 0.000 0.992 21 R CB 0.525 30.831 30.300 0.011 0.000 0.959 21 R HN 0.668 nan 8.270 nan 0.000 0.428 22 T N 6.412 120.971 114.554 0.008 0.000 2.906 22 T HA 0.336 4.686 4.350 0.000 0.000 0.302 22 T C -0.470 174.234 174.700 0.008 0.000 1.002 22 T CA -0.515 61.589 62.100 0.007 0.000 0.988 22 T CB 0.364 69.235 68.868 0.005 0.000 0.972 22 T HN 0.697 nan 8.240 nan 0.000 0.447 23 I N 2.522 123.097 120.570 0.009 0.000 8.182 23 I HA -0.190 3.980 4.170 0.000 0.000 0.126 23 I C 0.286 176.410 176.117 0.012 0.000 1.835 23 I CA 0.061 61.367 61.300 0.010 0.000 2.072 23 I CB -0.244 37.761 38.000 0.007 0.000 3.753 23 I HN 0.719 nan 8.210 nan 0.000 0.180 24 D N 9.278 129.688 120.400 0.016 0.000 2.399 24 D HA 0.118 4.758 4.640 0.000 0.000 0.241 24 D C -0.907 175.403 176.300 0.016 0.000 1.133 24 D CA -1.023 52.989 54.000 0.020 0.000 0.890 24 D CB 1.268 42.086 40.800 0.030 0.000 1.201 24 D HN 0.314 nan 8.370 nan 0.000 0.432 25 P HA 0.010 nan 4.420 nan 0.000 0.226 25 P C 1.134 178.435 177.300 0.002 0.000 1.161 25 P CA 0.387 63.489 63.100 0.005 0.000 0.804 25 P CB 0.356 32.057 31.700 0.002 0.000 0.829 26 L N 1.039 122.271 121.223 0.015 0.000 2.777 26 L HA 0.062 4.402 4.340 0.000 0.000 0.244 26 L C 2.202 179.090 176.870 0.029 0.000 1.235 26 L CA -0.056 54.794 54.840 0.016 0.000 1.062 26 L CB -0.829 41.261 42.059 0.052 0.000 1.340 26 L HN 0.058 nan 8.230 nan 0.000 0.439 27 S N 0.937 116.648 115.700 0.018 0.000 2.326 27 S HA -0.179 4.291 4.470 0.000 0.000 0.211 27 S C 1.492 176.102 174.600 0.016 0.000 1.031 27 S CA 0.257 58.472 58.200 0.024 0.000 0.985 27 S CB -0.343 62.867 63.200 0.016 0.000 0.961 27 S HN 0.613 nan 8.310 nan 0.000 0.436 28 R N 1.980 122.478 120.500 -0.003 0.000 4.980 28 R HA 0.264 4.604 4.340 0.000 0.000 0.190 28 R C -0.715 175.561 176.300 -0.040 0.000 2.095 28 R CA 0.009 56.102 56.100 -0.012 0.000 1.717 28 R CB -0.535 29.757 30.300 -0.015 0.000 1.337 28 R HN 0.115 nan 8.270 nan 0.000 0.820 29 K N 1.949 122.318 120.400 -0.051 0.000 2.307 29 K HA 0.282 4.602 4.320 0.000 0.000 0.263 29 K C -0.396 176.096 176.600 -0.180 0.000 0.973 29 K CA -0.445 55.748 56.287 -0.157 0.000 0.846 29 K CB 2.076 34.441 32.500 -0.226 0.000 1.100 29 K HN 0.332 nan 8.250 nan 0.000 0.438 30 E N 1.696 121.781 120.200 -0.192 0.000 2.214 30 E HA 0.330 4.680 4.350 0.000 0.000 0.274 30 E C -0.709 175.756 176.600 -0.226 0.000 0.977 30 E CA -0.692 55.654 56.400 -0.089 0.000 0.827 30 E CB 1.279 31.033 29.700 0.090 0.000 1.130 30 E HN 0.316 nan 8.360 nan 0.000 0.394 31 W N 1.104 122.393 121.300 -0.019 0.000 2.578 31 W HA 0.457 5.117 4.660 0.000 0.000 0.353 31 W C -0.587 175.821 176.519 -0.184 0.000 1.088 31 W CA -0.191 57.168 57.345 0.023 0.000 1.235 31 W CB 0.824 30.275 29.460 -0.016 0.000 1.362 31 W HN 0.465 nan 8.180 nan 0.000 0.592 32 Y N -0.139 120.336 120.300 0.293 0.000 2.689 32 Y HA 0.329 4.879 4.550 0.000 0.000 0.333 32 Y C -0.522 175.491 175.900 0.189 0.000 1.190 32 Y CA -1.420 56.786 58.100 0.176 0.000 1.063 32 Y CB 1.676 40.192 38.460 0.093 0.000 1.294 32 Y HN 0.172 nan 8.280 nan 0.000 0.466 33 D N 1.073 121.655 120.400 0.304 0.000 2.505 33 D HA 0.190 4.830 4.640 0.000 0.000 0.249 33 D C -1.320 175.120 176.300 0.233 0.000 1.082 33 D CA -0.460 53.682 54.000 0.237 0.000 0.839 33 D CB 2.366 43.258 40.800 0.154 0.000 1.317 33 D HN 0.337 nan 8.370 nan 0.000 0.497 34 F N 3.189 123.193 119.950 0.090 0.000 2.472 34 F HA 0.295 4.822 4.527 0.000 0.000 0.364 34 F C -0.313 175.521 175.800 0.057 0.000 1.090 34 F CA 0.010 58.032 58.000 0.036 0.000 1.188 34 F CB 0.352 39.330 39.000 -0.036 0.000 1.105 34 F HN 0.140 nan 8.300 nan 0.000 0.536 35 R N 4.836 125.043 120.500 -0.489 0.000 2.548 35 R HA 0.760 5.100 4.340 0.000 0.000 0.280 35 R C -1.708 174.343 176.300 -0.414 0.000 1.061 35 R CA -1.068 54.730 56.100 -0.503 0.000 0.915 35 R CB 1.911 32.100 30.300 -0.185 0.000 1.210 35 R HN 0.742 nan 8.270 nan 0.000 0.442 36 A N 4.195 126.764 122.820 -0.418 0.000 2.402 36 A HA 0.553 4.873 4.320 0.000 0.000 0.291 36 A C -2.311 175.205 177.584 -0.113 0.000 1.051 36 A CA -1.376 50.514 52.037 -0.245 0.000 0.716 36 A CB 1.290 20.099 19.000 -0.318 0.000 1.223 36 A HN 0.469 nan 8.150 nan 0.000 0.425 37 P HA 0.041 nan 4.420 nan 0.000 0.206 37 P C 0.890 178.297 177.300 0.178 0.000 1.085 37 P CA 0.849 63.985 63.100 0.060 0.000 0.746 37 P CB -0.271 31.453 31.700 0.041 0.000 0.586 38 I N -3.020 117.647 120.570 0.162 0.000 7.190 38 I HA -0.234 3.936 4.170 0.000 0.000 0.127 38 I C -1.469 174.789 176.117 0.235 0.000 1.500 38 I CA 0.643 62.081 61.300 0.230 0.000 2.399 38 I CB -2.573 35.658 38.000 0.386 0.000 2.977 38 I HN 0.231 nan 8.210 nan 0.000 0.271 39 P HA 0.216 nan 4.420 nan 0.000 0.249 39 P C -0.496 176.732 177.300 -0.120 0.000 1.544 39 P CA 0.506 63.582 63.100 -0.039 0.000 0.932 39 P CB -0.413 31.190 31.700 -0.161 0.000 1.524 40 F N -0.046 119.910 119.950 0.010 0.000 2.399 40 F HA 0.330 4.857 4.527 0.000 0.000 0.334 40 F C 1.592 177.393 175.800 0.002 0.000 1.097 40 F CA -1.074 56.938 58.000 0.021 0.000 1.076 40 F CB 0.506 39.535 39.000 0.049 0.000 1.162 40 F HN -0.217 nan 8.300 nan 0.000 0.495 41 S N 0.982 116.785 115.700 0.173 0.000 2.536 41 S HA -0.106 4.364 4.470 0.000 0.000 0.290 41 S C 1.325 175.966 174.600 0.069 0.000 1.302 41 S CA 0.172 58.425 58.200 0.089 0.000 1.037 41 S CB 0.339 63.578 63.200 0.066 0.000 0.804 41 S HN 0.721 nan 8.310 nan 0.000 0.506 42 S N 2.812 118.533 115.700 0.036 0.000 2.402 42 S HA -0.064 4.406 4.470 0.000 0.000 0.229 42 S C 0.900 175.503 174.600 0.005 0.000 1.021 42 S CA 1.014 59.223 58.200 0.016 0.000 0.974 42 S CB -0.384 62.824 63.200 0.012 0.000 0.800 42 S HN 0.839 nan 8.310 nan 0.000 0.484 43 K N 2.863 123.274 120.400 0.018 0.000 2.534 43 K HA -0.140 4.180 4.320 0.000 0.000 0.270 43 K C 0.280 176.899 176.600 0.032 0.000 0.977 43 K CA 1.168 57.472 56.287 0.029 0.000 0.952 43 K CB 0.091 32.613 32.500 0.036 0.000 0.881 43 K HN 0.198 nan 8.250 nan 0.000 0.519 44 S N 3.470 119.216 115.700 0.077 0.000 2.449 44 S HA 0.207 4.677 4.470 0.000 0.000 0.237 44 S C -0.137 174.634 174.600 0.286 0.000 1.214 44 S CA -0.928 57.335 58.200 0.105 0.000 1.226 44 S CB -0.480 62.776 63.200 0.092 0.000 0.904 44 S HN 0.467 nan 8.310 nan 0.000 0.490 45 F N 3.744 123.794 119.950 0.167 0.000 2.517 45 F HA 0.303 4.830 4.527 0.000 0.000 0.398 45 F C 1.179 177.256 175.800 0.462 0.000 1.005 45 F CA 1.422 59.629 58.000 0.344 0.000 1.221 45 F CB -1.019 38.292 39.000 0.518 0.000 0.936 45 F HN 0.944 nan 8.300 nan 0.000 0.557 46 G N 5.984 115.186 108.800 0.670 0.000 3.085 46 G HA2 -0.221 3.739 3.960 0.000 0.000 0.455 46 G HA3 -0.221 3.739 3.960 0.000 0.000 0.455 46 G C -0.813 174.227 174.900 0.234 0.000 1.592 46 G CA -0.141 45.106 45.100 0.244 0.000 1.083 46 G HN 0.883 nan 8.290 nan 0.000 0.574 47 K N 0.327 120.837 120.400 0.184 0.000 2.385 47 K HA 0.711 5.031 4.320 0.000 0.000 0.248 47 K C -0.001 176.766 176.600 0.278 0.000 0.955 47 K CA -0.751 55.694 56.287 0.263 0.000 0.816 47 K CB 2.277 34.945 32.500 0.280 0.000 1.250 47 K HN 0.594 nan 8.250 nan 0.000 0.434 48 T N 0.679 115.418 114.554 0.309 0.000 2.864 48 T HA 0.622 4.972 4.350 0.000 0.000 0.276 48 T C -0.933 173.844 174.700 0.128 0.000 1.006 48 T CA -0.681 61.527 62.100 0.179 0.000 0.970 48 T CB 0.759 69.678 68.868 0.085 0.000 1.420 48 T HN 0.451 nan 8.240 nan 0.000 0.601 49 L N 0.490 121.647 121.223 -0.110 0.000 2.556 49 L HA 0.770 5.110 4.340 0.000 0.000 0.257 49 L C -1.876 174.829 176.870 -0.275 0.000 0.955 49 L CA -0.459 54.130 54.840 -0.419 0.000 0.850 49 L CB 1.874 43.521 42.059 -0.686 0.000 1.398 49 L HN 0.510 nan 8.230 nan 0.000 0.412 50 V N 1.032 120.789 119.914 -0.261 0.000 3.216 50 V HA 0.550 4.670 4.120 0.000 0.000 0.302 50 V C -0.500 175.511 176.094 -0.139 0.000 1.286 50 V CA -0.747 61.450 62.300 -0.171 0.000 1.048 50 V CB 2.445 34.177 31.823 -0.151 0.000 1.081 50 V HN 0.756 nan 8.190 nan 0.000 0.442 51 T N 2.949 117.441 114.554 -0.104 0.000 2.780 51 T HA 0.275 4.625 4.350 0.000 0.000 0.294 51 T C 0.210 174.886 174.700 -0.040 0.000 0.949 51 T CA -0.472 61.584 62.100 -0.074 0.000 1.074 51 T CB 0.430 69.259 68.868 -0.066 0.000 0.910 51 T HN 0.488 nan 8.240 nan 0.000 0.501 52 K N 2.347 122.732 120.400 -0.025 0.000 2.544 52 K HA 0.021 4.341 4.320 0.000 0.000 0.274 52 K C 0.737 177.334 176.600 -0.004 0.000 0.962 52 K CA 0.272 56.557 56.287 -0.003 0.000 0.946 52 K CB 0.177 32.676 32.500 -0.001 0.000 0.905 52 K HN 0.576 nan 8.250 nan 0.000 0.521 53 S N 0.185 115.889 115.700 0.006 0.000 2.614 53 S HA 0.101 4.571 4.470 0.000 0.000 0.265 53 S C 0.751 175.349 174.600 -0.003 0.000 1.303 53 S CA -0.515 57.686 58.200 0.001 0.000 1.000 53 S CB 1.109 64.314 63.200 0.009 0.000 0.935 53 S HN 0.581 nan 8.310 nan 0.000 0.551 54 S N -0.210 115.486 115.700 -0.007 0.000 2.949 54 S HA 0.461 4.931 4.470 0.000 0.000 0.246 54 S C 0.826 175.422 174.600 -0.007 0.000 0.899 54 S CA 0.432 58.628 58.200 -0.007 0.000 1.091 54 S CB -0.945 62.249 63.200 -0.011 0.000 1.199 54 S HN 1.298 nan 8.310 nan 0.000 0.507 55 G N 3.154 111.951 108.800 -0.005 0.000 4.655 55 G HA2 -0.392 3.568 3.960 0.000 0.000 0.220 55 G HA3 -0.392 3.568 3.960 0.000 0.000 0.220 55 G C 1.055 175.951 174.900 -0.007 0.000 1.403 55 G CA 0.622 45.719 45.100 -0.005 0.000 0.931 55 G HN 0.531 nan 8.290 nan 0.000 0.654 56 N N 1.409 120.103 118.700 -0.009 0.000 2.109 56 N HA -0.009 4.731 4.740 0.000 0.000 0.188 56 N C 1.150 176.651 175.510 -0.015 0.000 1.034 56 N CA 0.774 53.817 53.050 -0.012 0.000 0.846 56 N CB -0.157 38.322 38.487 -0.013 0.000 1.010 56 N HN 0.518 nan 8.380 nan 0.000 0.425 57 R N 1.267 121.757 120.500 -0.016 0.000 2.401 57 R HA 0.252 4.592 4.340 0.000 0.000 0.299 57 R C -0.101 176.189 176.300 -0.016 0.000 1.064 57 R CA 0.148 56.236 56.100 -0.021 0.000 1.000 57 R CB 0.654 30.940 30.300 -0.023 0.000 0.973 57 R HN 0.142 nan 8.270 nan 0.000 0.438 58 I N 3.670 124.228 120.570 -0.020 0.000 2.337 58 I HA 0.126 4.296 4.170 0.000 0.000 0.285 58 I C 1.352 177.460 176.117 -0.015 0.000 1.041 58 I CA -0.341 60.951 61.300 -0.013 0.000 1.199 58 I CB 1.315 39.306 38.000 -0.015 0.000 1.370 58 I HN 0.801 nan 8.210 nan 0.000 0.470 59 A N 4.682 127.505 122.820 0.004 0.000 2.714 59 A HA -0.317 4.003 4.320 0.000 0.000 0.243 59 A C 1.544 179.124 177.584 -0.007 0.000 1.409 59 A CA 2.194 54.247 52.037 0.027 0.000 1.062 59 A CB -1.033 18.012 19.000 0.076 0.000 0.547 59 A HN 0.668 nan 8.150 nan 0.000 0.459 60 S N 0.351 116.069 115.700 0.029 0.000 3.517 60 S HA 0.351 4.821 4.470 0.000 0.000 0.284 60 S C 0.454 175.018 174.600 -0.059 0.000 1.260 60 S CA 0.728 58.899 58.200 -0.049 0.000 0.975 60 S CB -0.418 62.829 63.200 0.078 0.000 1.540 60 S HN 0.542 nan 8.310 nan 0.000 0.506 61 E N 1.722 121.868 120.200 -0.090 0.000 2.321 61 E HA 0.004 4.354 4.350 0.000 0.000 0.158 61 E C 0.202 176.753 176.600 -0.082 0.000 0.877 61 E CA 0.060 56.418 56.400 -0.070 0.000 1.344 61 E CB 0.162 29.838 29.700 -0.041 0.000 1.630 61 E HN 0.542 nan 8.360 nan 0.000 0.669 62 E N 0.147 120.284 120.200 -0.105 0.000 2.340 62 E HA 0.116 4.466 4.350 0.000 0.000 0.198 62 E C 1.777 178.302 176.600 -0.125 0.000 0.961 62 E CA 0.359 56.698 56.400 -0.102 0.000 0.905 62 E CB 0.266 29.907 29.700 -0.098 0.000 0.884 62 E HN 0.414 nan 8.360 nan 0.000 0.491 63 I N 2.084 122.555 120.570 -0.165 0.000 3.555 63 I HA -0.064 4.106 4.170 0.000 0.000 0.304 63 I C 2.012 178.037 176.117 -0.153 0.000 1.246 63 I CA 0.285 61.474 61.300 -0.185 0.000 1.220 63 I CB -0.646 37.187 38.000 -0.279 0.000 1.001 63 I HN -0.095 nan 8.210 nan 0.000 0.513 64 K N 2.456 122.780 120.400 -0.126 0.000 1.973 64 K HA -0.114 4.206 4.320 0.000 0.000 0.212 64 K C 1.618 178.138 176.600 -0.134 0.000 1.047 64 K CA 2.005 58.225 56.287 -0.112 0.000 0.937 64 K CB -1.317 31.130 32.500 -0.089 0.000 0.721 64 K HN 0.336 nan 8.250 nan 0.000 0.440 65 G N 2.550 111.267 108.800 -0.138 0.000 3.279 65 G HA2 -0.013 3.947 3.960 0.000 0.000 0.230 65 G HA3 -0.013 3.947 3.960 0.000 0.000 0.230 65 G C 0.281 175.061 174.900 -0.200 0.000 1.230 65 G CA -0.501 44.492 45.100 -0.177 0.000 0.891 65 G HN 0.103 nan 8.290 nan 0.000 0.518 66 R N -0.203 120.192 120.500 -0.175 0.000 2.734 66 R HA 0.267 4.607 4.340 0.000 0.000 0.266 66 R C -0.592 175.593 176.300 -0.192 0.000 1.044 66 R CA 0.158 56.161 56.100 -0.161 0.000 1.128 66 R CB 1.176 31.392 30.300 -0.141 0.000 1.010 66 R HN 0.024 nan 8.270 nan 0.000 0.461 67 V N 1.960 121.780 119.914 -0.155 0.000 2.569 67 V HA 0.314 4.434 4.120 0.000 0.000 0.301 67 V C -0.240 175.793 176.094 -0.103 0.000 1.044 67 V CA -0.931 61.286 62.300 -0.139 0.000 0.874 67 V CB 2.062 33.824 31.823 -0.102 0.000 1.002 67 V HN 0.374 nan 8.190 nan 0.000 0.424 68 V N 3.882 123.734 119.914 -0.104 0.000 2.513 68 V HA 0.582 4.702 4.120 0.000 0.000 0.299 68 V C -0.250 175.738 176.094 -0.177 0.000 1.035 68 V CA -0.621 61.571 62.300 -0.179 0.000 0.889 68 V CB 2.110 33.753 31.823 -0.301 0.000 0.988 68 V HN 1.116 nan 8.190 nan 0.000 0.440 69 E N 3.110 123.195 120.200 -0.193 0.000 2.174 69 E HA 0.641 4.991 4.350 0.000 0.000 0.282 69 E C -0.428 176.036 176.600 -0.228 0.000 0.992 69 E CA -0.475 55.837 56.400 -0.148 0.000 0.803 69 E CB 1.507 31.148 29.700 -0.099 0.000 1.090 69 E HN 0.606 nan 8.360 nan 0.000 0.396 70 S N 1.842 117.443 115.700 -0.166 0.000 2.538 70 S HA 0.612 5.082 4.470 0.000 0.000 0.288 70 S C -0.363 174.252 174.600 0.025 0.000 1.108 70 S CA -0.948 57.145 58.200 -0.179 0.000 0.971 70 S CB 1.432 64.476 63.200 -0.260 0.000 1.041 70 S HN 0.409 nan 8.310 nan 0.000 0.483 71 T N 3.491 118.093 114.554 0.080 0.000 2.909 71 T HA 0.380 4.730 4.350 0.000 0.000 0.286 71 T C 0.256 175.086 174.700 0.216 0.000 1.002 71 T CA -0.715 61.464 62.100 0.131 0.000 1.074 71 T CB 0.409 69.349 68.868 0.119 0.000 0.984 71 T HN 0.621 nan 8.240 nan 0.000 0.495 72 L N 2.710 124.012 121.223 0.132 0.000 2.678 72 L HA 0.290 4.630 4.340 0.000 0.000 0.276 72 L C 0.804 177.735 176.870 0.102 0.000 1.142 72 L CA -0.022 54.895 54.840 0.129 0.000 0.961 72 L CB -0.463 41.586 42.059 -0.017 0.000 1.291 72 L HN 0.877 nan 8.230 nan 0.000 0.476 73 A N 2.120 125.043 122.820 0.173 0.000 2.519 73 A HA 0.229 4.549 4.320 0.000 0.000 0.236 73 A C 0.171 177.763 177.584 0.013 0.000 0.875 73 A CA -0.437 51.607 52.037 0.011 0.000 1.172 73 A CB 0.014 18.966 19.000 -0.080 0.000 1.211 73 A HN 0.608 nan 8.150 nan 0.000 0.454 74 D N 0.390 120.920 120.400 0.217 0.000 2.427 74 D HA 0.453 5.093 4.640 0.000 0.000 0.224 74 D C -0.289 176.126 176.300 0.191 0.000 1.157 74 D CA 0.468 54.675 54.000 0.345 0.000 0.828 74 D CB 0.483 41.692 40.800 0.681 0.000 0.974 74 D HN 0.378 nan 8.370 nan 0.000 0.498 75 L N 0.225 121.483 121.223 0.057 0.000 2.592 75 L HA 0.206 4.546 4.340 0.000 0.000 0.258 75 L C 0.603 177.456 176.870 -0.028 0.000 0.926 75 L CA -0.703 54.135 54.840 -0.004 0.000 0.885 75 L CB 2.451 44.478 42.059 -0.053 0.000 1.380 75 L HN -0.318 nan 8.230 nan 0.000 0.415 76 K N 0.973 121.353 120.400 -0.033 0.000 2.155 76 K HA -0.011 4.309 4.320 0.000 0.000 0.203 76 K C 0.773 177.351 176.600 -0.038 0.000 1.052 76 K CA 1.356 57.618 56.287 -0.042 0.000 0.948 76 K CB 0.147 32.624 32.500 -0.037 0.000 0.728 76 K HN 0.519 nan 8.250 nan 0.000 0.448 77 D N 0.261 120.640 120.400 -0.035 0.000 1.880 77 D HA -0.143 4.497 4.640 0.000 0.000 0.265 77 D C 0.379 176.658 176.300 -0.034 0.000 1.095 77 D CA 0.404 54.385 54.000 -0.032 0.000 0.954 77 D CB -0.500 40.282 40.800 -0.031 0.000 1.234 77 D HN 0.123 nan 8.370 nan 0.000 0.465 78 N N -0.166 118.513 118.700 -0.033 0.000 2.799 78 N HA -0.084 4.656 4.740 0.000 0.000 0.205 78 N C 0.642 176.120 175.510 -0.054 0.000 1.640 78 N CA 0.272 53.302 53.050 -0.033 0.000 0.942 78 N CB -0.065 38.405 38.487 -0.027 0.000 1.262 78 N HN 0.041 nan 8.380 nan 0.000 0.485 79 S N -0.465 115.202 115.700 -0.055 0.000 2.421 79 S HA -0.057 4.413 4.470 0.000 0.000 0.224 79 S C 1.631 176.195 174.600 -0.060 0.000 1.035 79 S CA 0.371 58.531 58.200 -0.067 0.000 0.953 79 S CB -0.163 63.009 63.200 -0.046 0.000 0.810 79 S HN 0.690 nan 8.310 nan 0.000 0.497 80 N N 2.337 121.014 118.700 -0.038 0.000 2.289 80 N HA -0.175 4.565 4.740 0.000 0.000 0.184 80 N C 1.264 176.768 175.510 -0.010 0.000 1.016 80 N CA 1.175 54.213 53.050 -0.020 0.000 0.872 80 N CB -0.482 37.998 38.487 -0.013 0.000 0.973 80 N HN 0.433 nan 8.380 nan 0.000 0.433 81 D N 1.362 121.752 120.400 -0.018 0.000 2.087 81 D HA -0.114 4.526 4.640 0.000 0.000 0.201 81 D C 0.164 176.449 176.300 -0.025 0.000 0.980 81 D CA 0.937 54.944 54.000 0.011 0.000 0.849 81 D CB 0.026 40.835 40.800 0.016 0.000 1.001 81 D HN -0.058 nan 8.370 nan 0.000 0.452 82 K N 1.158 121.462 120.400 -0.159 0.000 2.715 82 K HA 0.229 4.549 4.320 0.000 0.000 0.248 82 K C -0.127 176.137 176.600 -0.559 0.000 1.276 82 K CA -0.085 55.892 56.287 -0.518 0.000 1.209 82 K CB 0.124 32.325 32.500 -0.498 0.000 1.509 82 K HN 0.157 nan 8.250 nan 0.000 0.261 83 A N 1.541 124.165 122.820 -0.326 0.000 2.833 83 A HA 0.142 4.462 4.320 0.000 0.000 0.293 83 A C 0.644 178.226 177.584 -0.004 0.000 1.338 83 A CA -0.675 51.287 52.037 -0.124 0.000 0.959 83 A CB -0.410 18.597 19.000 0.012 0.000 1.094 83 A HN 0.692 nan 8.150 nan 0.000 0.569 84 W N -1.817 119.514 121.300 0.053 0.000 2.714 84 W HA 0.379 5.039 4.660 0.000 0.000 0.353 84 W C -0.214 176.334 176.519 0.048 0.000 0.999 84 W CA -0.578 56.792 57.345 0.041 0.000 1.629 84 W CB 0.121 29.596 29.460 0.025 0.000 1.106 84 W HN 0.054 nan 8.180 nan 0.000 0.545 85 R N 3.103 123.592 120.500 -0.019 0.000 2.220 85 R HA 0.188 4.528 4.340 0.000 0.000 0.340 85 R C -0.246 176.111 176.300 0.095 0.000 1.076 85 R CA -0.103 56.037 56.100 0.067 0.000 0.920 85 R CB 1.162 31.396 30.300 -0.111 0.000 1.062 85 R HN 0.015 nan 8.270 nan 0.000 0.469 86 K N 3.194 123.668 120.400 0.124 0.000 2.310 86 K HA 0.168 4.488 4.320 0.000 0.000 0.290 86 K C -0.573 176.079 176.600 0.086 0.000 1.077 86 K CA -0.297 56.041 56.287 0.084 0.000 0.922 86 K CB 0.639 33.173 32.500 0.057 0.000 1.057 86 K HN 0.187 nan 8.250 nan 0.000 0.479 87 V N 5.343 125.321 119.914 0.108 0.000 2.407 87 V HA 0.243 4.363 4.120 0.000 0.000 0.278 87 V C -0.134 175.976 176.094 0.027 0.000 1.037 87 V CA -0.639 61.743 62.300 0.136 0.000 0.900 87 V CB 1.226 33.208 31.823 0.265 0.000 0.983 87 V HN 0.675 nan 8.190 nan 0.000 0.459 88 K N 5.773 126.144 120.400 -0.048 0.000 2.307 88 K HA 0.703 5.023 4.320 0.000 0.000 0.263 88 K C -1.216 175.357 176.600 -0.044 0.000 0.973 88 K CA -0.460 55.796 56.287 -0.051 0.000 0.846 88 K CB 1.766 34.237 32.500 -0.048 0.000 1.100 88 K HN 0.502 nan 8.250 nan 0.000 0.438 89 L N 2.194 123.420 121.223 0.004 0.000 2.333 89 L HA 0.586 4.926 4.340 0.000 0.000 0.269 89 L C -0.513 176.331 176.870 -0.043 0.000 1.010 89 L CA -1.388 53.461 54.840 0.014 0.000 0.818 89 L CB 1.962 44.068 42.059 0.079 0.000 1.306 89 L HN 0.211 nan 8.230 nan 0.000 0.430 90 V N 2.684 122.537 119.914 -0.102 0.000 2.459 90 V HA 0.368 4.488 4.120 0.000 0.000 0.295 90 V C 0.262 176.290 176.094 -0.111 0.000 1.029 90 V CA -0.581 61.590 62.300 -0.215 0.000 0.874 90 V CB 2.012 33.592 31.823 -0.404 0.000 0.985 90 V HN 0.490 nan 8.190 nan 0.000 0.438 91 I N 3.854 124.360 120.570 -0.107 0.000 2.581 91 I HA 0.031 4.201 4.170 0.000 0.000 0.285 91 I C 0.995 177.065 176.117 -0.078 0.000 1.129 91 I CA 0.445 61.703 61.300 -0.071 0.000 1.397 91 I CB 0.257 38.204 38.000 -0.090 0.000 1.399 91 I HN 0.709 nan 8.210 nan 0.000 0.537 92 D N 4.910 125.283 120.400 -0.044 0.000 2.388 92 D HA 0.101 4.741 4.640 0.000 0.000 0.208 92 D C 0.425 176.713 176.300 -0.020 0.000 1.035 92 D CA 0.700 54.682 54.000 -0.030 0.000 0.875 92 D CB 0.921 41.723 40.800 0.003 0.000 0.984 92 D HN 0.676 nan 8.370 nan 0.000 0.508 93 E N -0.433 119.757 120.200 -0.017 0.000 2.388 93 E HA 0.301 4.651 4.350 0.000 0.000 0.281 93 E C -1.929 174.674 176.600 0.004 0.000 1.046 93 E CA -0.552 55.844 56.400 -0.006 0.000 0.825 93 E CB 2.078 31.782 29.700 0.006 0.000 1.243 93 E HN -0.288 nan 8.360 nan 0.000 0.438 94 V N 2.691 122.614 119.914 0.016 0.000 2.531 94 V HA 0.309 4.429 4.120 0.000 0.000 0.301 94 V C -0.909 175.226 176.094 0.069 0.000 1.034 94 V CA -0.703 61.629 62.300 0.054 0.000 0.865 94 V CB 1.797 33.656 31.823 0.060 0.000 0.995 94 V HN 0.643 nan 8.190 nan 0.000 0.424 95 D N 4.459 124.907 120.400 0.080 0.000 2.479 95 D HA 0.307 4.947 4.640 0.000 0.000 0.247 95 D C 0.695 177.039 176.300 0.073 0.000 1.119 95 D CA 0.075 54.112 54.000 0.062 0.000 0.922 95 D CB 1.112 41.937 40.800 0.043 0.000 1.014 95 D HN 0.891 nan 8.370 nan 0.000 0.510 96 G N 3.408 112.257 108.800 0.081 0.000 2.601 96 G HA2 -0.302 3.658 3.960 0.000 0.000 0.276 96 G HA3 -0.302 3.658 3.960 0.000 0.000 0.276 96 G C 0.867 175.778 174.900 0.019 0.000 0.099 96 G CA 0.823 45.959 45.100 0.060 0.000 1.165 96 G HN 0.740 nan 8.290 nan 0.000 0.553 97 R N -0.357 120.112 120.500 -0.052 0.000 3.922 97 R HA -0.192 4.148 4.340 0.000 0.000 0.447 97 R C 0.443 176.710 176.300 -0.056 0.000 1.035 97 R CA 2.007 57.953 56.100 -0.257 0.000 1.289 97 R CB -1.820 28.383 30.300 -0.162 0.000 1.906 97 R HN 0.873 nan 8.270 nan 0.000 0.540 98 N N -0.994 117.781 118.700 0.125 0.000 2.284 98 N HA 0.640 5.380 4.740 0.000 0.000 0.300 98 N C -1.241 174.402 175.510 0.221 0.000 1.047 98 N CA -0.025 53.122 53.050 0.161 0.000 0.821 98 N CB 1.821 40.356 38.487 0.080 0.000 1.337 98 N HN 0.207 nan 8.380 nan 0.000 0.482 99 A N 2.446 125.383 122.820 0.196 0.000 2.249 99 A HA 0.313 4.633 4.320 0.000 0.000 0.314 99 A C -0.235 177.375 177.584 0.043 0.000 1.290 99 A CA -0.486 51.622 52.037 0.119 0.000 0.893 99 A CB 0.291 19.363 19.000 0.121 0.000 1.165 99 A HN 0.575 nan 8.150 nan 0.000 0.530 100 K N 1.542 121.953 120.400 0.020 0.000 2.143 100 K HA 0.599 4.919 4.320 0.000 0.000 0.272 100 K C -0.658 175.930 176.600 -0.019 0.000 1.001 100 K CA -0.153 56.127 56.287 -0.010 0.000 0.915 100 K CB 1.506 34.007 32.500 0.002 0.000 1.047 100 K HN 0.661 nan 8.250 nan 0.000 0.458 101 T N 0.501 115.031 114.554 -0.040 0.000 2.912 101 T HA 0.279 4.629 4.350 0.000 0.000 0.299 101 T C -0.562 174.135 174.700 -0.005 0.000 1.052 101 T CA -0.894 61.191 62.100 -0.025 0.000 0.996 101 T CB 1.666 70.524 68.868 -0.017 0.000 1.070 101 T HN 0.680 nan 8.240 nan 0.000 0.465 102 S N 1.473 117.195 115.700 0.037 0.000 2.739 102 S HA 0.794 5.264 4.470 0.000 0.000 0.306 102 S C -0.484 174.222 174.600 0.176 0.000 1.115 102 S CA -0.842 57.426 58.200 0.113 0.000 0.985 102 S CB 0.852 64.142 63.200 0.150 0.000 1.133 102 S HN 0.488 nan 8.310 nan 0.000 0.541 103 F N 1.776 121.790 119.950 0.107 0.000 2.529 103 F HA 0.376 4.903 4.527 0.000 0.000 0.365 103 F C 0.466 176.418 175.800 0.252 0.000 1.102 103 F CA -0.121 57.966 58.000 0.145 0.000 1.271 103 F CB 0.530 39.623 39.000 0.155 0.000 1.120 103 F HN 0.765 nan 8.300 nan 0.000 0.579 104 Y N 3.077 122.928 120.300 -0.749 0.000 2.912 104 Y HA 0.511 5.061 4.550 0.000 0.000 0.250 104 Y C 0.325 175.796 175.900 -0.715 0.000 1.073 104 Y CA 0.461 58.247 58.100 -0.524 0.000 1.275 104 Y CB 0.426 38.711 38.460 -0.291 0.000 1.470 104 Y HN 0.531 nan 8.280 nan 0.000 0.447 105 G N 0.841 109.105 108.800 -0.893 0.000 2.718 105 G HA2 0.534 4.494 3.960 0.000 0.000 0.295 105 G HA3 0.534 4.494 3.960 0.000 0.000 0.295 105 G C -2.415 172.256 174.900 -0.382 0.000 1.421 105 G CA -0.606 44.097 45.100 -0.662 0.000 0.902 105 G HN 0.129 nan 8.290 nan 0.000 0.501 106 L N 0.973 122.151 121.223 -0.075 0.000 2.408 106 L HA 0.686 5.026 4.340 0.000 0.000 0.268 106 L C -1.179 175.731 176.870 0.067 0.000 0.986 106 L CA -0.750 54.176 54.840 0.144 0.000 0.820 106 L CB 2.376 44.648 42.059 0.355 0.000 1.303 106 L HN 0.617 nan 8.230 nan 0.000 0.411 107 D N 2.015 122.466 120.400 0.085 0.000 2.946 107 D HA 0.586 5.226 4.640 0.000 0.000 0.337 107 D C -1.159 175.222 176.300 0.135 0.000 1.332 107 D CA -0.198 53.842 54.000 0.066 0.000 0.935 107 D CB 2.267 43.067 40.800 0.001 0.000 1.440 107 D HN 0.322 nan 8.370 nan 0.000 0.540 108 I N -0.632 120.008 120.570 0.117 0.000 3.516 108 I HA 0.447 4.617 4.170 0.000 0.000 0.307 108 I C -0.068 176.113 176.117 0.107 0.000 1.157 108 I CA -0.726 60.681 61.300 0.179 0.000 0.983 108 I CB 2.098 40.187 38.000 0.147 0.000 1.351 108 I HN 0.458 nan 8.210 nan 0.000 0.484 109 T N -2.372 112.244 114.554 0.104 0.000 2.864 109 T HA 0.456 4.806 4.350 0.000 0.000 0.289 109 T C 0.625 175.331 174.700 0.010 0.000 1.082 109 T CA -0.833 61.301 62.100 0.056 0.000 1.009 109 T CB 2.017 70.936 68.868 0.085 0.000 1.234 109 T HN 0.354 nan 8.240 nan 0.000 0.526 110 R N 1.070 121.572 120.500 0.002 0.000 2.127 110 R HA -0.081 4.259 4.340 0.000 0.000 0.238 110 R C 1.655 177.937 176.300 -0.030 0.000 1.134 110 R CA 1.668 57.759 56.100 -0.016 0.000 0.975 110 R CB -0.991 29.302 30.300 -0.010 0.000 0.865 110 R HN 0.760 nan 8.270 nan 0.000 0.447 111 D N 0.501 120.889 120.400 -0.020 0.000 2.087 111 D HA -0.182 4.458 4.640 0.000 0.000 0.192 111 D C 1.923 178.163 176.300 -0.099 0.000 0.993 111 D CA 1.052 55.029 54.000 -0.039 0.000 0.828 111 D CB -0.185 40.611 40.800 -0.008 0.000 0.968 111 D HN 0.113 nan 8.370 nan 0.000 0.448 112 R N 0.350 120.763 120.500 -0.144 0.000 2.062 112 R HA -0.030 4.310 4.340 0.000 0.000 0.231 112 R C 2.513 178.687 176.300 -0.209 0.000 1.136 112 R CA 0.225 56.164 56.100 -0.268 0.000 0.948 112 R CB -1.357 28.687 30.300 -0.427 0.000 0.845 112 R HN 0.216 nan 8.270 nan 0.000 0.430 113 L N 1.013 122.159 121.223 -0.128 0.000 1.971 113 L HA -0.194 4.146 4.340 0.000 0.000 0.215 113 L C 2.258 179.085 176.870 -0.072 0.000 1.072 113 L CA 1.764 56.556 54.840 -0.080 0.000 0.758 113 L CB -0.960 41.079 42.059 -0.035 0.000 0.889 113 L HN 0.157 nan 8.230 nan 0.000 0.433 114 C N -1.121 118.143 119.300 -0.060 0.000 2.432 114 C HA -0.086 4.374 4.460 0.000 0.000 0.280 114 C C 3.135 178.079 174.990 -0.077 0.000 1.353 114 C CA 0.871 59.860 59.018 -0.049 0.000 1.766 114 C CB -1.098 26.620 27.740 -0.036 0.000 1.924 114 C HN 0.771 nan 8.230 nan 0.000 0.509 115 S N 1.388 117.020 115.700 -0.113 0.000 2.398 115 S HA -0.147 4.323 4.470 0.000 0.000 0.220 115 S C 0.805 175.299 174.600 -0.176 0.000 1.038 115 S CA 1.436 59.552 58.200 -0.139 0.000 1.080 115 S CB -0.266 62.824 63.200 -0.183 0.000 1.039 115 S HN 0.568 nan 8.310 nan 0.000 0.419 116 M N 2.348 121.777 119.600 -0.285 0.000 2.775 116 M HA 0.412 4.892 4.480 0.000 0.000 0.313 116 M C -0.946 175.115 176.300 -0.397 0.000 1.429 116 M CA 0.538 55.576 55.300 -0.436 0.000 1.494 116 M CB 0.267 32.420 32.600 -0.744 0.000 1.274 116 M HN 0.122 nan 8.290 nan 0.000 0.491 117 I N 3.001 123.495 120.570 -0.127 0.000 2.602 117 I HA 0.292 4.462 4.170 0.000 0.000 0.274 117 I C -0.879 175.262 176.117 0.040 0.000 1.191 117 I CA -0.219 61.117 61.300 0.060 0.000 1.068 117 I CB 0.590 38.620 38.000 0.049 0.000 1.274 117 I HN 0.530 nan 8.210 nan 0.000 0.485 118 R N 2.993 123.539 120.500 0.078 0.000 2.668 118 R HA 0.404 4.744 4.340 0.000 0.000 0.279 118 R C 0.458 176.764 176.300 0.009 0.000 0.976 118 R CA -0.745 55.398 56.100 0.070 0.000 0.978 118 R CB 1.656 32.033 30.300 0.128 0.000 1.133 118 R HN 0.319 nan 8.270 nan 0.000 0.484 119 K N 1.198 121.537 120.400 -0.102 0.000 3.041 119 K HA 0.121 4.441 4.320 0.000 0.000 0.243 119 K C -0.400 175.729 176.600 -0.786 0.000 1.167 119 K CA 0.147 56.170 56.287 -0.439 0.000 1.235 119 K CB 0.181 32.328 32.500 -0.589 0.000 1.205 119 K HN 0.518 nan 8.250 nan 0.000 0.448 120 W N -0.060 121.307 121.300 0.112 0.000 1.213 120 W HA 0.051 4.711 4.660 0.000 0.000 0.194 120 W C 0.022 176.699 176.519 0.264 0.000 0.748 120 W CA -0.664 56.822 57.345 0.235 0.000 0.971 120 W CB 0.437 29.996 29.460 0.166 0.000 0.862 120 W HN 0.112 nan 8.180 nan 0.000 0.427 121 Q N -0.449 119.452 119.800 0.167 0.000 2.852 121 Q HA 0.825 5.165 4.340 0.000 0.000 0.262 121 Q C -0.289 175.519 176.000 -0.319 0.000 1.051 121 Q CA -0.686 55.133 55.803 0.027 0.000 0.894 121 Q CB 1.519 30.315 28.738 0.096 0.000 1.381 121 Q HN -0.252 nan 8.270 nan 0.000 0.501 122 T N 0.951 115.310 114.554 -0.325 0.000 2.912 122 T HA 0.546 4.896 4.350 0.000 0.000 0.288 122 T C -1.332 173.090 174.700 -0.464 0.000 1.030 122 T CA -0.647 61.187 62.100 -0.443 0.000 1.020 122 T CB 1.262 69.886 68.868 -0.407 0.000 1.056 122 T HN 0.436 nan 8.240 nan 0.000 0.480 123 L N 3.637 124.565 121.223 -0.491 0.000 2.333 123 L HA 0.720 5.060 4.340 0.000 0.000 0.280 123 L C -1.393 175.200 176.870 -0.462 0.000 1.004 123 L CA -0.659 53.768 54.840 -0.687 0.000 0.820 123 L CB 0.642 42.352 42.059 -0.582 0.000 1.247 123 L HN 0.610 nan 8.230 nan 0.000 0.416 124 I N 3.307 123.602 120.570 -0.458 0.000 2.646 124 I HA 0.586 4.756 4.170 0.000 0.000 0.299 124 I C -0.548 175.477 176.117 -0.154 0.000 1.036 124 I CA -0.664 60.492 61.300 -0.240 0.000 1.074 124 I CB 2.089 39.985 38.000 -0.174 0.000 1.258 124 I HN 0.539 nan 8.210 nan 0.000 0.430 125 E N 3.448 123.601 120.200 -0.077 0.000 2.292 125 E HA 0.705 5.055 4.350 0.000 0.000 0.272 125 E C -1.384 175.216 176.600 0.001 0.000 0.881 125 E CA -0.954 55.441 56.400 -0.008 0.000 0.754 125 E CB 2.816 32.529 29.700 0.022 0.000 1.201 125 E HN 0.736 nan 8.360 nan 0.000 0.425 126 A N 3.528 126.359 122.820 0.019 0.000 2.335 126 A HA 0.556 4.876 4.320 0.000 0.000 0.304 126 A C -0.580 176.952 177.584 -0.086 0.000 1.118 126 A CA -0.710 51.319 52.037 -0.013 0.000 0.757 126 A CB 0.777 19.789 19.000 0.021 0.000 1.188 126 A HN 0.529 nan 8.150 nan 0.000 0.460 127 R N 1.119 121.517 120.500 -0.170 0.000 2.407 127 R HA 0.690 5.030 4.340 0.000 0.000 0.303 127 R C -1.132 175.012 176.300 -0.259 0.000 0.981 127 R CA -0.576 55.289 56.100 -0.391 0.000 0.905 127 R CB 1.870 31.925 30.300 -0.409 0.000 1.099 127 R HN 0.454 nan 8.270 nan 0.000 0.459 128 V N 1.111 120.851 119.914 -0.290 0.000 2.888 128 V HA 0.226 4.346 4.120 0.000 0.000 0.309 128 V C -1.246 174.778 176.094 -0.116 0.000 1.114 128 V CA -1.137 61.078 62.300 -0.141 0.000 0.940 128 V CB 2.452 34.239 31.823 -0.060 0.000 1.021 128 V HN 0.671 nan 8.190 nan 0.000 0.426 129 D N 2.354 122.718 120.400 -0.061 0.000 2.473 129 D HA 0.536 5.176 4.640 0.000 0.000 0.226 129 D C -0.374 175.935 176.300 0.016 0.000 1.089 129 D CA 0.006 53.990 54.000 -0.027 0.000 0.883 129 D CB 1.037 41.822 40.800 -0.026 0.000 1.029 129 D HN 0.628 nan 8.370 nan 0.000 0.517 130 C N 2.490 121.822 119.300 0.054 0.000 2.382 130 C HA 0.493 4.953 4.460 0.000 0.000 0.363 130 C C 0.252 175.310 174.990 0.114 0.000 1.213 130 C CA -0.816 58.265 59.018 0.106 0.000 2.363 130 C CB 0.610 28.484 27.740 0.224 0.000 2.397 130 C HN 0.346 nan 8.230 nan 0.000 0.573 131 K N 2.192 122.655 120.400 0.105 0.000 2.483 131 K HA 0.405 4.725 4.320 0.000 0.000 0.256 131 K C -0.354 176.309 176.600 0.105 0.000 0.961 131 K CA 0.055 56.401 56.287 0.098 0.000 0.873 131 K CB 1.591 34.126 32.500 0.059 0.000 1.107 131 K HN 0.898 nan 8.250 nan 0.000 0.432 132 T N -0.616 114.027 114.554 0.148 0.000 2.907 132 T HA 0.168 4.518 4.350 0.000 0.000 0.284 132 T C 1.116 175.869 174.700 0.088 0.000 1.004 132 T CA -0.890 61.285 62.100 0.125 0.000 1.063 132 T CB 0.813 69.794 68.868 0.189 0.000 0.992 132 T HN 0.424 nan 8.240 nan 0.000 0.483 133 N N 0.810 119.536 118.700 0.043 0.000 2.519 133 N HA -0.094 4.646 4.740 0.000 0.000 0.186 133 N C 0.434 175.968 175.510 0.040 0.000 1.062 133 N CA 0.632 53.702 53.050 0.033 0.000 0.910 133 N CB -0.449 38.043 38.487 0.008 0.000 0.958 133 N HN 0.640 nan 8.380 nan 0.000 0.445 134 D N -0.183 120.242 120.400 0.041 0.000 2.348 134 D HA 0.133 4.773 4.640 0.000 0.000 0.216 134 D C 0.793 177.170 176.300 0.127 0.000 0.970 134 D CA 0.959 54.971 54.000 0.020 0.000 0.889 134 D CB -0.353 40.367 40.800 -0.132 0.000 0.912 134 D HN 0.408 nan 8.370 nan 0.000 0.524 135 G N 0.423 109.327 108.800 0.175 0.000 2.545 135 G HA2 -0.231 3.729 3.960 0.000 0.000 0.279 135 G HA3 -0.231 3.729 3.960 0.000 0.000 0.279 135 G C -0.901 174.239 174.900 0.401 0.000 1.131 135 G CA -0.558 44.667 45.100 0.208 0.000 1.100 135 G HN 0.215 nan 8.290 nan 0.000 0.525 136 Y N -0.886 119.455 120.300 0.068 0.000 2.479 136 Y HA 0.622 5.172 4.550 0.000 0.000 0.338 136 Y C 0.205 176.152 175.900 0.079 0.000 1.055 136 Y CA -1.334 56.816 58.100 0.082 0.000 1.023 136 Y CB 1.639 40.164 38.460 0.109 0.000 1.287 136 Y HN 0.314 nan 8.280 nan 0.000 0.447 137 I N 5.716 126.349 120.570 0.105 0.000 2.433 137 I HA 0.566 4.736 4.170 0.000 0.000 0.292 137 I C -0.648 175.509 176.117 0.066 0.000 1.001 137 I CA -0.638 60.709 61.300 0.078 0.000 1.119 137 I CB 1.326 39.340 38.000 0.023 0.000 1.289 137 I HN 0.394 nan 8.210 nan 0.000 0.438 138 I N 4.210 124.827 120.570 0.079 0.000 3.067 138 I HA 0.658 4.828 4.170 0.000 0.000 0.312 138 I C -0.396 175.729 176.117 0.014 0.000 1.073 138 I CA -1.003 60.325 61.300 0.047 0.000 1.016 138 I CB 2.036 40.053 38.000 0.028 0.000 1.227 138 I HN 0.497 nan 8.210 nan 0.000 0.456 139 R N 2.361 122.866 120.500 0.007 0.000 2.514 139 R HA 0.705 5.045 4.340 0.000 0.000 0.296 139 R C -1.809 174.498 176.300 0.011 0.000 1.012 139 R CA -0.566 55.515 56.100 -0.031 0.000 0.897 139 R CB 1.939 32.257 30.300 0.029 0.000 1.184 139 R HN 0.668 nan 8.270 nan 0.000 0.440 140 V N 1.364 121.222 119.914 -0.094 0.000 2.487 140 V HA 0.658 4.778 4.120 0.000 0.000 0.298 140 V C -0.950 175.100 176.094 -0.073 0.000 1.028 140 V CA -0.900 61.411 62.300 0.019 0.000 0.860 140 V CB 1.273 33.094 31.823 -0.005 0.000 0.991 140 V HN 0.485 nan 8.190 nan 0.000 0.427 141 F N 2.077 122.035 119.950 0.014 0.000 2.421 141 F HA 0.782 5.309 4.527 0.000 0.000 0.337 141 F C 0.919 176.750 175.800 0.051 0.000 1.105 141 F CA -0.375 57.641 58.000 0.027 0.000 1.049 141 F CB 2.122 41.132 39.000 0.017 0.000 1.139 141 F HN 0.633 nan 8.300 nan 0.000 0.479 142 T N 3.352 118.023 114.554 0.195 0.000 2.885 142 T HA 0.679 5.029 4.350 0.000 0.000 0.285 142 T C -1.200 173.593 174.700 0.155 0.000 1.019 142 T CA -0.666 61.534 62.100 0.168 0.000 1.010 142 T CB 1.979 70.932 68.868 0.141 0.000 1.022 142 T HN 0.319 nan 8.240 nan 0.000 0.466 143 L N 2.234 123.558 121.223 0.168 0.000 2.372 143 L HA 0.747 5.087 4.340 0.000 0.000 0.274 143 L C -0.542 176.468 176.870 0.233 0.000 0.988 143 L CA -0.353 54.603 54.840 0.193 0.000 0.833 143 L CB 1.049 43.269 42.059 0.269 0.000 1.236 143 L HN 0.964 nan 8.230 nan 0.000 0.410 144 A N 3.909 126.778 122.820 0.082 0.000 2.365 144 A HA 0.892 5.212 4.320 0.000 0.000 0.318 144 A C -1.514 175.981 177.584 -0.147 0.000 1.091 144 A CA -0.324 51.764 52.037 0.085 0.000 0.763 144 A CB 0.852 19.851 19.000 -0.001 0.000 1.248 144 A HN 0.440 nan 8.150 nan 0.000 0.442 145 F N 0.363 120.280 119.950 -0.054 0.000 2.556 145 F HA 0.451 4.978 4.527 0.000 0.000 0.314 145 F C 0.604 176.346 175.800 -0.096 0.000 1.106 145 F CA -0.356 57.596 58.000 -0.080 0.000 0.911 145 F CB 2.327 41.292 39.000 -0.058 0.000 1.190 145 F HN 0.522 nan 8.300 nan 0.000 0.448 146 T N 1.931 116.453 114.554 -0.052 0.000 2.919 146 T HA 0.215 4.565 4.350 0.000 0.000 0.302 146 T C -0.219 174.496 174.700 0.024 0.000 1.031 146 T CA -0.527 61.477 62.100 -0.161 0.000 1.127 146 T CB 0.821 69.456 68.868 -0.388 0.000 0.952 146 T HN 0.464 nan 8.240 nan 0.000 0.540 147 K N 1.980 122.435 120.400 0.092 0.000 2.221 147 K HA 0.316 4.636 4.320 0.000 0.000 0.258 147 K C 0.399 177.117 176.600 0.196 0.000 0.944 147 K CA -0.995 55.378 56.287 0.143 0.000 0.823 147 K CB 1.069 33.648 32.500 0.132 0.000 1.113 147 K HN 0.726 nan 8.250 nan 0.000 0.431 148 K N 1.148 121.640 120.400 0.153 0.000 2.136 148 K HA 0.200 4.520 4.320 0.000 0.000 0.237 148 K C -0.561 176.111 176.600 0.120 0.000 1.048 148 K CA -0.149 56.226 56.287 0.147 0.000 0.880 148 K CB 0.725 33.288 32.500 0.106 0.000 1.105 148 K HN 0.506 nan 8.250 nan 0.000 0.507 149 T N -0.427 114.181 114.554 0.091 0.000 4.168 149 T HA 0.087 4.437 4.350 0.000 0.000 0.322 149 T C -0.480 174.243 174.700 0.038 0.000 0.896 149 T CA -0.338 61.799 62.100 0.061 0.000 0.949 149 T CB -0.083 68.817 68.868 0.054 0.000 1.125 149 T HN 0.636 nan 8.240 nan 0.000 0.504 150 S N 0.387 116.109 115.700 0.037 0.000 2.937 150 S HA 0.674 5.144 4.470 0.000 0.000 0.252 150 S C 1.550 176.158 174.600 0.014 0.000 1.022 150 S CA 0.140 58.353 58.200 0.021 0.000 1.079 150 S CB 0.596 63.807 63.200 0.018 0.000 1.035 150 S HN 0.932 nan 8.310 nan 0.000 0.594 151 A N 0.763 123.594 122.820 0.018 0.000 4.159 151 A HA -0.131 4.189 4.320 0.000 0.000 0.263 151 A C 1.170 178.758 177.584 0.006 0.000 0.889 151 A CA 0.980 53.024 52.037 0.011 0.000 1.227 151 A CB -2.288 16.716 19.000 0.006 0.000 1.051 151 A HN 1.562 nan 8.150 nan 0.000 0.820 152 G N 0.817 109.619 108.800 0.004 0.000 2.396 152 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 152 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 152 G C 0.027 174.923 174.900 -0.007 0.000 1.106 152 G CA 0.197 45.291 45.100 -0.010 0.000 1.055 152 G HN 0.685 nan 8.290 nan 0.000 0.424 153 K N 3.556 123.950 120.400 -0.011 0.000 2.430 153 K HA -0.023 4.297 4.320 0.000 0.000 0.280 153 K C 0.494 177.080 176.600 -0.023 0.000 1.063 153 K CA 0.192 56.477 56.287 -0.003 0.000 1.071 153 K CB 0.664 33.160 32.500 -0.006 0.000 0.899 153 K HN 0.614 nan 8.250 nan 0.000 0.473 154 Q N 1.990 121.799 119.800 0.014 0.000 3.448 154 Q HA -0.153 4.187 4.340 0.000 0.000 0.375 154 Q C 0.361 176.251 176.000 -0.183 0.000 1.050 154 Q CA 0.402 56.208 55.803 0.005 0.000 1.262 154 Q CB -0.274 28.564 28.738 0.166 0.000 0.969 154 Q HN 0.743 nan 8.270 nan 0.000 0.434 155 S N -0.053 115.406 115.700 -0.402 0.000 2.786 155 S HA 0.341 4.811 4.470 0.000 0.000 0.302 155 S C 0.862 174.590 174.600 -1.453 0.000 1.080 155 S CA -0.260 57.537 58.200 -0.673 0.000 0.925 155 S CB 1.446 64.419 63.200 -0.379 0.000 1.325 155 S HN 0.415 nan 8.310 nan 0.000 0.576 156 S N -0.559 114.379 115.700 -1.270 0.000 2.489 156 S HA 0.051 4.521 4.470 0.000 0.000 0.228 156 S C 1.288 175.448 174.600 -0.735 0.000 0.995 156 S CA 1.237 58.488 58.200 -1.582 0.000 0.934 156 S CB -1.001 61.839 63.200 -0.600 0.000 0.771 156 S HN 0.763 nan 8.310 nan 0.000 0.522 157 T N 0.927 115.187 114.554 -0.491 0.000 3.067 157 T HA 0.211 4.561 4.350 0.000 0.000 0.257 157 T C 0.517 175.099 174.700 -0.198 0.000 1.105 157 T CA 0.151 62.098 62.100 -0.256 0.000 1.104 157 T CB 0.149 68.908 68.868 -0.181 0.000 0.925 157 T HN 0.191 nan 8.240 nan 0.000 0.498 158 S N 1.917 117.470 115.700 -0.245 0.000 2.457 158 S HA 0.504 4.974 4.470 0.000 0.000 0.289 158 S C -0.151 174.449 174.600 -0.001 0.000 1.163 158 S CA -0.599 57.540 58.200 -0.101 0.000 1.078 158 S CB 1.286 64.439 63.200 -0.079 0.000 0.987 158 S HN 0.170 nan 8.310 nan 0.000 0.482 159 T N 1.700 116.284 114.554 0.050 0.000 2.809 159 T HA 0.271 4.621 4.350 0.000 0.000 0.284 159 T C -0.287 174.554 174.700 0.234 0.000 0.992 159 T CA -0.400 61.762 62.100 0.103 0.000 0.957 159 T CB 0.945 69.751 68.868 -0.103 0.000 0.942 159 T HN 0.661 nan 8.240 nan 0.000 0.439 160 C N 4.680 124.232 119.300 0.420 0.000 2.660 160 C HA 0.420 4.880 4.460 0.000 0.000 0.265 160 C C -0.334 174.866 174.990 0.350 0.000 1.573 160 C CA -0.661 58.572 59.018 0.359 0.000 1.751 160 C CB -2.035 25.856 27.740 0.253 0.000 3.033 160 C HN 0.778 nan 8.230 nan 0.000 0.511 161 Y N 0.927 121.279 120.300 0.087 0.000 2.299 161 Y HA 0.464 5.014 4.550 0.000 0.000 0.335 161 Y C 0.687 176.598 175.900 0.019 0.000 1.287 161 Y CA -0.703 57.406 58.100 0.016 0.000 1.424 161 Y CB 0.446 38.938 38.460 0.053 0.000 1.326 161 Y HN 0.367 nan 8.280 nan 0.000 0.567 162 A N 2.448 125.304 122.820 0.059 0.000 2.522 162 A HA 0.418 4.738 4.320 0.000 0.000 0.285 162 A C -0.547 177.107 177.584 0.116 0.000 1.198 162 A CA -1.157 50.932 52.037 0.087 0.000 0.742 162 A CB 0.048 18.848 19.000 -0.333 0.000 1.176 162 A HN 0.760 nan 8.150 nan 0.000 0.444 163 K N 1.717 122.224 120.400 0.179 0.000 2.454 163 K HA -0.139 4.181 4.320 0.000 0.000 0.261 163 K C 1.506 178.150 176.600 0.074 0.000 1.053 163 K CA 0.750 57.108 56.287 0.118 0.000 1.159 163 K CB 0.229 32.798 32.500 0.114 0.000 0.786 163 K HN 0.950 nan 8.250 nan 0.000 0.485 164 S N 1.306 117.034 115.700 0.046 0.000 2.428 164 S HA -0.293 4.177 4.470 0.000 0.000 0.240 164 S C 1.851 176.464 174.600 0.023 0.000 1.036 164 S CA 1.743 59.954 58.200 0.018 0.000 1.009 164 S CB -0.443 62.765 63.200 0.012 0.000 0.803 164 S HN 0.728 nan 8.310 nan 0.000 0.486 165 S N 1.936 117.659 115.700 0.038 0.000 2.383 165 S HA -0.139 4.331 4.470 0.000 0.000 0.227 165 S C 1.976 176.604 174.600 0.046 0.000 1.026 165 S CA 0.866 59.089 58.200 0.038 0.000 0.981 165 S CB -0.623 62.601 63.200 0.041 0.000 0.818 165 S HN 0.710 nan 8.310 nan 0.000 0.472 166 Q N 0.707 120.548 119.800 0.069 0.000 2.123 166 Q HA 0.045 4.385 4.340 0.000 0.000 0.199 166 Q C 2.320 178.354 176.000 0.057 0.000 0.966 166 Q CA 1.126 56.985 55.803 0.093 0.000 0.845 166 Q CB -0.520 28.327 28.738 0.183 0.000 0.907 166 Q HN 0.437 nan 8.270 nan 0.000 0.439 167 V N 2.380 122.307 119.914 0.021 0.000 2.214 167 V HA -0.351 3.769 4.120 0.000 0.000 0.244 167 V C 2.453 178.544 176.094 -0.005 0.000 1.045 167 V CA 2.512 64.800 62.300 -0.020 0.000 0.993 167 V CB -0.782 31.012 31.823 -0.048 0.000 0.633 167 V HN 0.477 nan 8.190 nan 0.000 0.449 168 R N 1.307 121.806 120.500 -0.001 0.000 2.170 168 R HA -0.154 4.186 4.340 0.000 0.000 0.242 168 R C 2.149 178.460 176.300 0.017 0.000 1.145 168 R CA 1.677 57.780 56.100 0.004 0.000 0.984 168 R CB -0.970 29.332 30.300 0.005 0.000 0.869 168 R HN 0.447 nan 8.270 nan 0.000 0.455 169 A N 2.091 124.927 122.820 0.027 0.000 1.908 169 A HA -0.123 4.197 4.320 0.000 0.000 0.218 169 A C 2.249 179.856 177.584 0.039 0.000 1.181 169 A CA 1.579 53.637 52.037 0.036 0.000 0.627 169 A CB -0.451 18.578 19.000 0.047 0.000 0.818 169 A HN 0.352 nan 8.150 nan 0.000 0.445 170 I N -1.533 119.059 120.570 0.037 0.000 2.233 170 I HA -0.206 3.964 4.170 0.000 0.000 0.243 170 I C 2.738 178.880 176.117 0.043 0.000 1.093 170 I CA 1.124 62.449 61.300 0.041 0.000 1.380 170 I CB -0.504 37.515 38.000 0.032 0.000 1.067 170 I HN 0.269 nan 8.210 nan 0.000 0.413 171 R N 0.824 121.341 120.500 0.027 0.000 2.122 171 R HA -0.262 4.078 4.340 0.000 0.000 0.236 171 R C 2.466 178.790 176.300 0.040 0.000 1.129 171 R CA 2.218 58.334 56.100 0.027 0.000 0.925 171 R CB -0.552 29.753 30.300 0.007 0.000 0.850 171 R HN 0.238 nan 8.270 nan 0.000 0.431 172 R N 1.079 121.598 120.500 0.032 0.000 2.140 172 R HA -0.242 4.098 4.340 0.000 0.000 0.250 172 R C 2.098 178.431 176.300 0.055 0.000 1.150 172 R CA 2.206 58.328 56.100 0.036 0.000 0.966 172 R CB -0.116 30.201 30.300 0.030 0.000 0.869 172 R HN 0.107 nan 8.270 nan 0.000 0.445 173 K N -0.125 120.312 120.400 0.062 0.000 2.031 173 K HA -0.026 4.294 4.320 0.000 0.000 0.205 173 K C 2.121 178.800 176.600 0.131 0.000 1.049 173 K CA 1.397 57.732 56.287 0.080 0.000 0.939 173 K CB -0.034 32.501 32.500 0.058 0.000 0.717 173 K HN 0.179 nan 8.250 nan 0.000 0.438 174 I N 1.445 122.094 120.570 0.132 0.000 2.099 174 I HA -0.358 3.812 4.170 0.000 0.000 0.239 174 I C 1.859 178.112 176.117 0.226 0.000 1.066 174 I CA 1.683 63.107 61.300 0.207 0.000 1.324 174 I CB -0.525 37.571 38.000 0.160 0.000 1.037 174 I HN 0.344 nan 8.210 nan 0.000 0.401 175 N N -0.031 118.746 118.700 0.127 0.000 2.036 175 N HA -0.199 4.541 4.740 0.000 0.000 0.195 175 N C 1.681 177.240 175.510 0.082 0.000 1.037 175 N CA 1.930 55.030 53.050 0.083 0.000 0.855 175 N CB -0.292 38.215 38.487 0.034 0.000 1.033 175 N HN 0.319 nan 8.380 nan 0.000 0.423 176 T N 0.875 115.484 114.554 0.092 0.000 2.778 176 T HA -0.176 4.174 4.350 0.000 0.000 0.269 176 T C 1.508 176.279 174.700 0.119 0.000 1.050 176 T CA 0.992 63.143 62.100 0.084 0.000 1.137 176 T CB -0.370 68.546 68.868 0.081 0.000 0.860 176 T HN 0.293 nan 8.240 nan 0.000 0.468 177 F N 1.759 121.733 119.950 0.040 0.000 2.146 177 F HA 0.066 4.593 4.527 0.000 0.000 0.298 177 F C 1.776 177.613 175.800 0.062 0.000 1.096 177 F CA 0.805 58.828 58.000 0.037 0.000 1.275 177 F CB -0.540 38.482 39.000 0.037 0.000 1.008 177 F HN 0.143 nan 8.300 nan 0.000 0.480 178 I N -0.069 120.277 120.570 -0.374 0.000 2.439 178 I HA -0.201 3.969 4.170 0.000 0.000 0.251 178 I C 2.085 178.092 176.117 -0.185 0.000 1.139 178 I CA 1.416 62.467 61.300 -0.416 0.000 1.438 178 I CB -1.145 36.821 38.000 -0.057 0.000 1.085 178 I HN 0.087 nan 8.210 nan 0.000 0.427 179 T N 0.919 115.426 114.554 -0.079 0.000 2.881 179 T HA -0.087 4.263 4.350 0.000 0.000 0.270 179 T C 1.688 176.348 174.700 -0.068 0.000 1.068 179 T CA 1.192 63.273 62.100 -0.031 0.000 1.131 179 T CB -0.282 68.584 68.868 -0.004 0.000 0.871 179 T HN 0.344 nan 8.240 nan 0.000 0.479 180 N N 0.880 119.518 118.700 -0.104 0.000 2.290 180 N HA -0.028 4.712 4.740 0.000 0.000 0.179 180 N C 1.935 177.342 175.510 -0.171 0.000 1.016 180 N CA 0.684 53.677 53.050 -0.095 0.000 0.871 180 N CB -0.232 38.230 38.487 -0.042 0.000 0.987 180 N HN 0.326 nan 8.380 nan 0.000 0.431 181 E N 1.518 121.532 120.200 -0.311 0.000 2.077 181 E HA -0.018 4.332 4.350 0.000 0.000 0.193 181 E C 1.739 178.047 176.600 -0.486 0.000 0.989 181 E CA 1.243 57.401 56.400 -0.404 0.000 0.800 181 E CB -0.241 29.102 29.700 -0.595 0.000 0.746 181 E HN 0.314 nan 8.360 nan 0.000 0.452 182 A N 0.488 123.032 122.820 -0.460 0.000 1.897 182 A HA 0.111 4.431 4.320 0.000 0.000 0.215 182 A C 2.363 179.852 177.584 -0.158 0.000 1.181 182 A CA 1.502 53.297 52.037 -0.404 0.000 0.620 182 A CB -0.818 18.239 19.000 0.094 0.000 0.821 182 A HN 0.329 nan 8.150 nan 0.000 0.443 183 A N -0.845 121.918 122.820 -0.096 0.000 2.186 183 A HA -0.113 4.207 4.320 0.000 0.000 0.219 183 A C 1.875 179.422 177.584 -0.061 0.000 1.159 183 A CA 1.754 53.763 52.037 -0.046 0.000 0.680 183 A CB -0.299 18.682 19.000 -0.032 0.000 0.787 183 A HN 0.427 nan 8.150 nan 0.000 0.467 184 K N -0.601 119.735 120.400 -0.108 0.000 2.478 184 K HA 0.480 4.800 4.320 0.000 0.000 0.205 184 K C -0.707 175.829 176.600 -0.108 0.000 1.033 184 K CA -0.082 56.150 56.287 -0.092 0.000 1.091 184 K CB 0.018 32.466 32.500 -0.088 0.000 0.844 184 K HN 0.439 nan 8.250 nan 0.000 0.507 185 L N -1.011 120.135 121.223 -0.128 0.000 2.397 185 L HA 0.534 4.874 4.340 0.000 0.000 0.251 185 L C -0.008 176.831 176.870 -0.053 0.000 1.064 185 L CA -1.411 53.361 54.840 -0.113 0.000 0.859 185 L CB 2.022 43.954 42.059 -0.212 0.000 1.468 185 L HN -0.017 nan 8.230 nan 0.000 0.411 186 G N -0.334 108.445 108.800 -0.035 0.000 2.371 186 G HA2 0.502 4.462 3.960 0.000 0.000 0.326 186 G HA3 0.502 4.462 3.960 0.000 0.000 0.326 186 G C 0.643 175.535 174.900 -0.014 0.000 1.127 186 G CA -0.487 44.592 45.100 -0.036 0.000 0.885 186 G HN 0.573 nan 8.290 nan 0.000 0.477 187 I N 1.777 122.300 120.570 -0.077 0.000 2.300 187 I HA -0.311 3.859 4.170 0.000 0.000 0.252 187 I C 2.973 179.042 176.117 -0.081 0.000 1.119 187 I CA 1.834 63.086 61.300 -0.080 0.000 1.384 187 I CB -0.136 37.685 38.000 -0.298 0.000 1.062 187 I HN 0.524 nan 8.210 nan 0.000 0.426 188 A N 0.151 122.932 122.820 -0.064 0.000 1.930 188 A HA -0.156 4.164 4.320 0.000 0.000 0.217 188 A C 2.296 179.867 177.584 -0.021 0.000 1.175 188 A CA 1.456 53.474 52.037 -0.032 0.000 0.627 188 A CB -0.319 18.673 19.000 -0.013 0.000 0.815 188 A HN 0.355 nan 8.150 nan 0.000 0.443 189 E N -0.930 119.269 120.200 -0.002 0.000 2.051 189 E HA -0.072 4.278 4.350 0.000 0.000 0.189 189 E C 1.808 178.453 176.600 0.075 0.000 0.979 189 E CA 0.605 57.016 56.400 0.018 0.000 0.803 189 E CB -0.588 29.113 29.700 0.002 0.000 0.761 189 E HN 0.544 nan 8.360 nan 0.000 0.451 190 F N 2.682 122.572 119.950 -0.100 0.000 2.069 190 F HA -0.229 4.298 4.527 0.000 0.000 0.298 190 F C 2.622 178.286 175.800 -0.228 0.000 1.113 190 F CA 1.617 59.539 58.000 -0.130 0.000 1.214 190 F CB -0.934 37.996 39.000 -0.116 0.000 0.978 190 F HN 0.010 nan 8.300 nan 0.000 0.474 191 S N 0.027 115.639 115.700 -0.146 0.000 2.359 191 S HA -0.298 4.172 4.470 0.000 0.000 0.224 191 S C 2.202 176.683 174.600 -0.197 0.000 1.035 191 S CA 1.519 59.471 58.200 -0.413 0.000 1.018 191 S CB -0.936 61.807 63.200 -0.762 0.000 0.876 191 S HN 0.535 nan 8.310 nan 0.000 0.448 192 K N 1.745 122.072 120.400 -0.122 0.000 2.063 192 K HA -0.184 4.136 4.320 0.000 0.000 0.208 192 K C 1.814 178.385 176.600 -0.050 0.000 1.048 192 K CA 1.776 57.997 56.287 -0.110 0.000 0.928 192 K CB -0.385 32.075 32.500 -0.067 0.000 0.713 192 K HN 0.379 nan 8.250 nan 0.000 0.442 193 N N 0.770 119.485 118.700 0.025 0.000 2.171 193 N HA -0.125 4.615 4.740 0.000 0.000 0.184 193 N C 1.806 177.260 175.510 -0.093 0.000 1.021 193 N CA 0.812 53.930 53.050 0.114 0.000 0.854 193 N CB -0.247 38.440 38.487 0.334 0.000 0.994 193 N HN 0.110 nan 8.380 nan 0.000 0.426 194 L N 1.542 122.633 121.223 -0.220 0.000 2.083 194 L HA -0.016 4.324 4.340 0.000 0.000 0.209 194 L C 2.082 178.896 176.870 -0.093 0.000 1.083 194 L CA 1.100 55.778 54.840 -0.270 0.000 0.752 194 L CB -0.603 41.302 42.059 -0.257 0.000 0.899 194 L HN 0.140 nan 8.230 nan 0.000 0.433 195 I N -1.323 119.204 120.570 -0.071 0.000 2.761 195 I HA -0.027 4.143 4.170 0.000 0.000 0.261 195 I C 1.338 177.438 176.117 -0.029 0.000 1.198 195 I CA 0.306 61.575 61.300 -0.053 0.000 1.482 195 I CB -0.669 37.269 38.000 -0.104 0.000 1.100 195 I HN 0.245 nan 8.210 nan 0.000 0.445 196 G N 1.328 110.133 108.800 0.008 0.000 2.420 196 G HA2 0.152 4.112 3.960 0.000 0.000 0.284 196 G HA3 0.152 4.112 3.960 0.000 0.000 0.284 196 G C 0.742 175.729 174.900 0.144 0.000 1.177 196 G CA -0.398 44.738 45.100 0.060 0.000 0.841 196 G HN 0.344 nan 8.290 nan 0.000 0.527 197 E N 1.841 122.119 120.200 0.130 0.000 2.495 197 E HA -0.092 4.258 4.350 0.000 0.000 0.204 197 E C 0.165 176.870 176.600 0.175 0.000 1.163 197 E CA 0.254 56.748 56.400 0.158 0.000 0.922 197 E CB 0.199 29.971 29.700 0.121 0.000 0.918 197 E HN 0.508 nan 8.360 nan 0.000 0.537 198 D N 0.840 121.380 120.400 0.234 0.000 2.084 198 D HA -0.146 4.494 4.640 0.000 0.000 0.196 198 D C 1.376 177.807 176.300 0.218 0.000 0.985 198 D CA 1.226 55.358 54.000 0.220 0.000 0.826 198 D CB -0.198 40.775 40.800 0.289 0.000 0.978 198 D HN 0.341 nan 8.370 nan 0.000 0.456 199 Y N 1.261 121.654 120.300 0.155 0.000 2.439 199 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 199 Y C 2.636 178.620 175.900 0.141 0.000 1.130 199 Y CA 0.596 58.822 58.100 0.210 0.000 1.254 199 Y CB -0.739 37.907 38.460 0.309 0.000 1.000 199 Y HN -0.096 nan 8.280 nan 0.000 0.554 200 T N -0.044 114.675 114.554 0.275 0.000 2.746 200 T HA -0.164 4.186 4.350 0.000 0.000 0.267 200 T C 1.819 176.580 174.700 0.102 0.000 1.039 200 T CA 1.535 63.743 62.100 0.181 0.000 1.142 200 T CB -0.088 68.879 68.868 0.164 0.000 0.866 200 T HN 0.333 nan 8.240 nan 0.000 0.444 201 K N 0.623 121.068 120.400 0.075 0.000 2.062 201 K HA 0.013 4.333 4.320 0.000 0.000 0.205 201 K C 2.482 179.052 176.600 -0.051 0.000 1.051 201 K CA 0.692 56.988 56.287 0.016 0.000 0.941 201 K CB -0.021 32.486 32.500 0.012 0.000 0.719 201 K HN 0.037 nan 8.250 nan 0.000 0.440 202 K N 1.378 121.710 120.400 -0.114 0.000 2.002 202 K HA -0.069 4.251 4.320 0.000 0.000 0.209 202 K C 2.105 178.521 176.600 -0.306 0.000 1.048 202 K CA 1.271 57.381 56.287 -0.294 0.000 0.930 202 K CB -0.456 31.715 32.500 -0.548 0.000 0.714 202 K HN 0.177 nan 8.250 nan 0.000 0.438 203 I N 0.955 121.407 120.570 -0.196 0.000 2.264 203 I HA -0.281 3.889 4.170 0.000 0.000 0.248 203 I C 2.507 178.596 176.117 -0.046 0.000 1.111 203 I CA 1.262 62.504 61.300 -0.097 0.000 1.382 203 I CB -0.344 37.695 38.000 0.065 0.000 1.060 203 I HN 0.352 nan 8.210 nan 0.000 0.418 204 E N 1.269 121.459 120.200 -0.017 0.000 2.160 204 E HA -0.251 4.099 4.350 0.000 0.000 0.195 204 E C 2.117 178.708 176.600 -0.015 0.000 0.991 204 E CA 1.186 57.590 56.400 0.006 0.000 0.810 204 E CB 0.201 29.913 29.700 0.019 0.000 0.742 204 E HN 0.254 nan 8.360 nan 0.000 0.466 205 K N 0.547 120.912 120.400 -0.059 0.000 2.001 205 K HA -0.114 4.206 4.320 0.000 0.000 0.208 205 K C 2.011 178.575 176.600 -0.060 0.000 1.048 205 K CA 1.243 57.490 56.287 -0.065 0.000 0.932 205 K CB -0.201 32.237 32.500 -0.104 0.000 0.715 205 K HN 0.259 nan 8.250 nan 0.000 0.437 206 E N 0.153 120.299 120.200 -0.090 0.000 2.150 206 E HA -0.082 4.268 4.350 0.000 0.000 0.193 206 E C 1.994 178.586 176.600 -0.013 0.000 0.985 206 E CA 1.015 57.378 56.400 -0.062 0.000 0.814 206 E CB -0.395 29.251 29.700 -0.091 0.000 0.752 206 E HN 0.241 nan 8.360 nan 0.000 0.466 207 T N 2.171 116.726 114.554 0.001 0.000 2.812 207 T HA -0.114 4.236 4.350 0.000 0.000 0.264 207 T C 1.771 176.511 174.700 0.068 0.000 1.042 207 T CA 1.594 63.720 62.100 0.043 0.000 1.140 207 T CB -0.116 68.784 68.868 0.054 0.000 0.870 207 T HN 0.324 nan 8.240 nan 0.000 0.445 208 K N 1.563 121.995 120.400 0.052 0.000 2.442 208 K HA -0.098 4.222 4.320 0.000 0.000 0.200 208 K C 1.799 178.424 176.600 0.042 0.000 1.045 208 K CA 1.252 57.574 56.287 0.060 0.000 0.937 208 K CB -0.190 32.331 32.500 0.035 0.000 0.757 208 K HN 0.188 nan 8.250 nan 0.000 0.474 209 N N 0.742 119.461 118.700 0.032 0.000 2.300 209 N HA 0.013 4.753 4.740 0.000 0.000 0.179 209 N C 1.678 177.206 175.510 0.031 0.000 1.016 209 N CA 1.050 54.111 53.050 0.019 0.000 0.876 209 N CB 0.060 38.553 38.487 0.011 0.000 0.979 209 N HN 0.312 nan 8.380 nan 0.000 0.432 210 I N -1.351 119.259 120.570 0.067 0.000 2.556 210 I HA 0.025 4.195 4.170 0.000 0.000 0.251 210 I C -0.449 175.777 176.117 0.182 0.000 1.105 210 I CA 0.447 61.808 61.300 0.101 0.000 1.436 210 I CB 0.495 38.562 38.000 0.112 0.000 1.139 210 I HN -0.106 nan 8.210 nan 0.000 0.438 211 F N 2.221 122.182 119.950 0.018 0.000 2.770 211 F HA 0.247 4.774 4.527 0.000 0.000 0.334 211 F C -2.724 173.093 175.800 0.029 0.000 1.116 211 F CA -2.711 55.304 58.000 0.025 0.000 1.152 211 F CB 0.765 39.782 39.000 0.028 0.000 1.418 211 F HN -0.213 nan 8.300 nan 0.000 0.618 212 P HA 0.054 nan 4.420 nan 0.000 0.256 212 P C -0.448 177.007 177.300 0.257 0.000 1.173 212 P CA 0.597 63.870 63.100 0.289 0.000 0.768 212 P CB 0.601 32.429 31.700 0.213 0.000 0.758 213 L N 3.182 124.493 121.223 0.147 0.000 2.397 213 L HA 0.535 4.875 4.340 0.000 0.000 0.266 213 L C 1.067 177.997 176.870 0.101 0.000 1.040 213 L CA -0.812 54.087 54.840 0.099 0.000 0.800 213 L CB 1.034 43.142 42.059 0.082 0.000 1.324 213 L HN 0.452 nan 8.230 nan 0.000 0.469 214 Q N -1.038 118.828 119.800 0.109 0.000 2.687 214 Q HA 0.349 4.689 4.340 0.000 0.000 0.305 214 Q C -1.169 174.879 176.000 0.080 0.000 1.006 214 Q CA -1.030 54.822 55.803 0.082 0.000 0.763 214 Q CB 1.186 29.965 28.738 0.068 0.000 1.506 214 Q HN 0.466 nan 8.270 nan 0.000 0.459 215 N N 0.629 119.329 118.700 -0.000 0.000 2.777 215 N HA -0.181 4.559 4.740 0.000 0.000 0.301 215 N C -1.085 174.448 175.510 0.039 0.000 1.107 215 N CA 1.098 54.107 53.050 -0.069 0.000 0.790 215 N CB -0.934 37.378 38.487 -0.292 0.000 0.980 215 N HN 0.493 nan 8.380 nan 0.000 0.584 216 I N 0.990 121.607 120.570 0.079 0.000 2.437 216 I HA 0.341 4.511 4.170 0.000 0.000 0.298 216 I C 0.676 176.868 176.117 0.125 0.000 0.984 216 I CA -0.239 61.143 61.300 0.135 0.000 1.214 216 I CB 1.700 39.780 38.000 0.135 0.000 1.365 216 I HN 0.149 nan 8.210 nan 0.000 0.469 217 T N 5.344 119.989 114.554 0.151 0.000 2.843 217 T HA 0.522 4.872 4.350 0.000 0.000 0.302 217 T C -0.301 174.505 174.700 0.176 0.000 1.232 217 T CA -0.532 61.658 62.100 0.150 0.000 1.009 217 T CB 1.916 70.835 68.868 0.086 0.000 1.254 217 T HN 0.318 nan 8.240 nan 0.000 0.504 218 I N 1.895 122.576 120.570 0.184 0.000 2.523 218 I HA 0.350 4.520 4.170 0.000 0.000 0.281 218 I C 1.851 178.071 176.117 0.172 0.000 1.126 218 I CA -0.657 60.747 61.300 0.173 0.000 1.187 218 I CB 0.270 38.350 38.000 0.134 0.000 1.478 218 I HN 0.601 nan 8.210 nan 0.000 0.522 219 R N 2.957 123.558 120.500 0.168 0.000 2.159 219 R HA -0.180 4.160 4.340 0.000 0.000 0.252 219 R C 0.714 177.059 176.300 0.074 0.000 1.144 219 R CA 1.873 58.045 56.100 0.120 0.000 0.961 219 R CB 0.224 30.590 30.300 0.110 0.000 0.877 219 R HN 0.546 nan 8.270 nan 0.000 0.444 220 K N -1.299 119.165 120.400 0.106 0.000 2.568 220 K HA 0.295 4.615 4.320 0.000 0.000 0.273 220 K C -1.975 174.736 176.600 0.185 0.000 0.951 220 K CA -0.647 55.654 56.287 0.022 0.000 0.854 220 K CB 2.297 34.622 32.500 -0.292 0.000 1.424 220 K HN -0.080 nan 8.250 nan 0.000 0.427 221 V N 2.946 122.919 119.914 0.100 0.000 2.623 221 V HA 0.443 4.563 4.120 0.000 0.000 0.304 221 V C -1.156 174.944 176.094 0.010 0.000 1.054 221 V CA -0.868 61.500 62.300 0.113 0.000 0.882 221 V CB 1.899 33.780 31.823 0.096 0.000 1.002 221 V HN 0.685 nan 8.190 nan 0.000 0.424 222 K N 3.010 123.425 120.400 0.025 0.000 2.324 222 K HA 0.646 4.966 4.320 0.000 0.000 0.253 222 K C -1.016 175.517 176.600 -0.112 0.000 0.932 222 K CA -0.869 55.351 56.287 -0.112 0.000 0.799 222 K CB 2.793 35.257 32.500 -0.061 0.000 1.154 222 K HN 0.406 nan 8.250 nan 0.000 0.425 223 V N 5.687 125.459 119.914 -0.237 0.000 2.370 223 V HA 0.008 4.128 4.120 0.000 0.000 0.257 223 V C 1.433 177.450 176.094 -0.128 0.000 1.064 223 V CA 0.212 62.426 62.300 -0.143 0.000 0.975 223 V CB -0.179 31.558 31.823 -0.144 0.000 1.067 223 V HN 0.778 nan 8.190 nan 0.000 0.485 224 L N 3.909 125.088 121.223 -0.073 0.000 1.988 224 L HA 0.036 4.376 4.340 0.000 0.000 0.207 224 L C 0.883 177.716 176.870 -0.062 0.000 1.071 224 L CA 1.427 56.235 54.840 -0.054 0.000 0.744 224 L CB -0.022 42.022 42.059 -0.025 0.000 0.893 224 L HN 0.507 nan 8.230 nan 0.000 0.433 225 K N -0.047 120.299 120.400 -0.089 0.000 2.656 225 K HA 0.260 4.580 4.320 0.000 0.000 0.253 225 K C -1.148 175.326 176.600 -0.209 0.000 1.002 225 K CA -0.390 55.834 56.287 -0.105 0.000 0.880 225 K CB 1.658 34.126 32.500 -0.053 0.000 1.232 225 K HN 0.066 nan 8.250 nan 0.000 0.456 226 R N 1.988 122.300 120.500 -0.314 0.000 2.272 226 R HA 0.399 4.739 4.340 0.000 0.000 0.323 226 R C -2.657 173.501 176.300 -0.237 0.000 1.002 226 R CA -1.811 53.922 56.100 -0.612 0.000 0.900 226 R CB 0.180 29.872 30.300 -1.015 0.000 1.151 226 R HN 0.104 nan 8.270 nan 0.000 0.507 227 P HA -0.080 nan 4.420 nan 0.000 0.267 227 P C -0.663 176.691 177.300 0.090 0.000 1.201 227 P CA -0.092 63.030 63.100 0.038 0.000 0.775 227 P CB 0.614 32.365 31.700 0.086 0.000 0.854 228 K N 2.601 123.040 120.400 0.065 0.000 3.135 228 K HA 0.215 4.535 4.320 0.000 0.000 0.210 228 K C 0.227 176.864 176.600 0.063 0.000 1.176 228 K CA -0.241 56.090 56.287 0.074 0.000 1.064 228 K CB -0.356 32.168 32.500 0.041 0.000 1.009 228 K HN 0.356 nan 8.250 nan 0.000 0.472 229 L N 0.000 121.267 121.223 0.073 0.000 2.949 229 L HA 0.000 4.340 4.340 0.000 0.000 0.249 229 L CA 0.000 54.873 54.840 0.055 0.000 0.813 229 L CB 0.000 42.095 42.059 0.060 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502