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 3a7f_1_A DATA FIRST_RESID 9 DATA SEQUENCE GLPGMQNLKA DPEELFTKLE KIGKGSFGEV FKGIDNRTQK VVAIKIIDLE DATA SEQUENCE EAEDEIEDIQ QEITVLSQCD SPYVTKYYGS YLKDTKLWII MEYLGGGSAL DATA SEQUENCE DLLEPGPLDE TQIATILREI LKGLDYLHSE KKIHRDIKAA NVLLSEHGEV DATA SEQUENCE KLADFGVAGQ LXXXXXXRNX FVGTPFWMAP EVIKQSAYDS KADIWSLGIT DATA SEQUENCE AIELARGEPP HSELHPMKVL FLIPKNNPPT LEGNYSKPLK EFVEACLNKE DATA SEQUENCE PSFRPTAKEL LKHKFILRNA KKTSYLTELI DRYKRWKAEQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 9 G C 0.000 174.897 174.900 -0.005 0.000 0.946 9 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 10 L N 3.356 124.580 121.223 0.001 0.000 2.257 10 L HA 0.652 4.995 4.340 0.006 0.000 0.290 10 L C -2.282 174.608 176.870 0.033 0.000 1.044 10 L CA -1.840 53.005 54.840 0.007 0.000 0.810 10 L CB 1.087 43.156 42.059 0.016 0.000 1.193 10 L HN 0.115 nan 8.230 nan 0.000 0.425 11 P HA 0.246 nan 4.420 nan 0.000 0.265 11 P C 0.572 178.000 177.300 0.213 0.000 1.193 11 P CA 0.746 63.896 63.100 0.084 0.000 0.765 11 P CB 0.759 32.490 31.700 0.052 0.000 0.823 12 G N 2.293 111.195 108.800 0.170 0.000 2.179 12 G HA2 -0.254 3.710 3.960 0.006 0.000 0.260 12 G HA3 -0.254 3.710 3.960 0.006 0.000 0.260 12 G C 0.326 175.235 174.900 0.016 0.000 0.977 12 G CA -0.472 44.706 45.100 0.131 0.000 0.641 12 G HN 0.444 nan 8.290 nan 0.000 0.533 13 M N 0.723 120.336 119.600 0.022 0.000 2.303 13 M HA 0.245 4.728 4.480 0.006 0.000 0.350 13 M C 0.860 177.069 176.300 -0.152 0.000 1.518 13 M CA 0.602 55.870 55.300 -0.054 0.000 1.070 13 M CB 0.722 33.312 32.600 -0.016 0.000 1.910 13 M HN 0.352 nan 8.290 nan 0.000 0.458 14 Q N 2.437 122.037 119.800 -0.334 0.000 2.249 14 Q HA 0.252 4.595 4.340 0.006 0.000 0.226 14 Q C -0.249 175.634 176.000 -0.195 0.000 0.983 14 Q CA -0.081 55.497 55.803 -0.375 0.000 0.930 14 Q CB 0.500 28.708 28.738 -0.883 0.000 1.193 14 Q HN 0.615 nan 8.270 nan 0.000 0.508 15 N N 0.169 118.802 118.700 -0.112 0.000 2.301 15 N HA -0.105 4.639 4.740 0.006 0.000 0.267 15 N C 0.281 175.780 175.510 -0.019 0.000 1.304 15 N CA 0.039 53.063 53.050 -0.043 0.000 0.851 15 N CB 0.236 38.714 38.487 -0.015 0.000 1.070 15 N HN 0.499 nan 8.380 nan 0.000 0.483 16 L N 2.369 123.585 121.223 -0.013 0.000 2.651 16 L HA -0.115 4.229 4.340 0.006 0.000 0.236 16 L C 1.713 178.590 176.870 0.011 0.000 1.173 16 L CA 0.807 55.650 54.840 0.004 0.000 0.843 16 L CB -0.245 41.816 42.059 0.002 0.000 0.964 16 L HN 0.527 nan 8.230 nan 0.000 0.454 17 K N 0.211 120.617 120.400 0.010 0.000 2.358 17 K HA 0.278 4.602 4.320 0.006 0.000 0.197 17 K C 0.476 177.084 176.600 0.014 0.000 1.025 17 K CA -0.043 56.247 56.287 0.006 0.000 1.104 17 K CB 0.345 32.845 32.500 -0.001 0.000 0.855 17 K HN 0.111 nan 8.250 nan 0.000 0.531 18 A N 1.275 124.126 122.820 0.051 0.000 2.409 18 A HA 0.172 4.496 4.320 0.006 0.000 0.267 18 A C -0.627 176.991 177.584 0.057 0.000 1.127 18 A CA -0.268 51.826 52.037 0.095 0.000 0.795 18 A CB 0.128 19.276 19.000 0.247 0.000 1.061 18 A HN 0.169 nan 8.150 nan 0.000 0.502 19 D N 4.179 124.552 120.400 -0.045 0.000 2.428 19 D HA 0.273 4.917 4.640 0.006 0.000 0.221 19 D C -1.335 174.793 176.300 -0.287 0.000 1.123 19 D CA -2.106 51.805 54.000 -0.147 0.000 0.869 19 D CB 1.176 41.896 40.800 -0.133 0.000 1.032 19 D HN 0.238 nan 8.370 nan 0.000 0.506 20 P HA -0.167 nan 4.420 nan 0.000 0.220 20 P C 0.695 177.587 177.300 -0.680 0.000 1.144 20 P CA 0.947 63.605 63.100 -0.737 0.000 0.800 20 P CB 0.471 31.452 31.700 -1.198 0.000 0.772 21 E N -0.264 119.549 120.200 -0.646 0.000 2.418 21 E HA -0.096 4.258 4.350 0.006 0.000 0.197 21 E C 1.900 178.384 176.600 -0.193 0.000 1.026 21 E CA 0.501 56.692 56.400 -0.349 0.000 0.862 21 E CB -0.041 29.532 29.700 -0.211 0.000 0.799 21 E HN 0.466 nan 8.360 nan 0.000 0.518 22 E N 0.024 120.092 120.200 -0.221 0.000 2.216 22 E HA 0.002 4.356 4.350 0.006 0.000 0.192 22 E C 1.925 178.385 176.600 -0.233 0.000 0.973 22 E CA 0.257 56.553 56.400 -0.174 0.000 0.851 22 E CB 0.286 29.900 29.700 -0.144 0.000 0.804 22 E HN 0.224 nan 8.360 nan 0.000 0.477 23 L N -0.145 120.877 121.223 -0.335 0.000 2.240 23 L HA 0.060 4.403 4.340 0.006 0.000 0.211 23 L C 0.261 176.575 176.870 -0.927 0.000 1.106 23 L CA 0.560 55.037 54.840 -0.605 0.000 0.793 23 L CB 0.151 41.789 42.059 -0.701 0.000 0.927 23 L HN -0.043 nan 8.230 nan 0.000 0.446 24 F N -1.629 118.220 119.950 -0.168 0.000 2.563 24 F HA 0.346 4.877 4.527 0.006 0.000 0.316 24 F C 0.241 176.048 175.800 0.010 0.000 1.076 24 F CA -0.824 57.148 58.000 -0.046 0.000 0.921 24 F CB 1.675 40.707 39.000 0.053 0.000 1.209 24 F HN -0.451 nan 8.300 nan 0.000 0.462 25 T N 2.330 116.988 114.554 0.174 0.000 2.743 25 T HA 0.199 4.553 4.350 0.006 0.000 0.292 25 T C -0.364 174.425 174.700 0.147 0.000 0.972 25 T CA -0.719 61.450 62.100 0.116 0.000 0.967 25 T CB 0.484 69.381 68.868 0.049 0.000 0.926 25 T HN 0.452 nan 8.240 nan 0.000 0.459 26 K N 5.457 125.934 120.400 0.130 0.000 2.258 26 K HA 0.476 4.799 4.320 0.006 0.000 0.284 26 K C -0.532 176.072 176.600 0.008 0.000 1.051 26 K CA -0.418 55.882 56.287 0.022 0.000 0.923 26 K CB 0.448 32.874 32.500 -0.122 0.000 1.046 26 K HN 0.513 nan 8.250 nan 0.000 0.474 27 L N 1.746 122.997 121.223 0.048 0.000 2.777 27 L HA 0.328 4.672 4.340 0.006 0.000 0.241 27 L C 0.544 177.530 176.870 0.193 0.000 1.854 27 L CA -1.094 53.797 54.840 0.085 0.000 2.070 27 L CB 0.148 42.240 42.059 0.055 0.000 2.441 27 L HN 0.740 nan 8.230 nan 0.000 0.587 28 E N 1.481 121.777 120.200 0.161 0.000 2.408 28 E HA 0.058 4.412 4.350 0.006 0.000 0.259 28 E C -1.013 175.680 176.600 0.155 0.000 1.110 28 E CA -0.194 56.310 56.400 0.174 0.000 0.929 28 E CB 0.607 30.361 29.700 0.090 0.000 0.971 28 E HN 0.278 nan 8.360 nan 0.000 0.438 29 K N 1.489 121.878 120.400 -0.018 0.000 2.326 29 K HA 0.157 4.481 4.320 0.006 0.000 0.275 29 K C 0.807 177.319 176.600 -0.147 0.000 1.018 29 K CA 0.226 56.308 56.287 -0.342 0.000 0.962 29 K CB 0.411 32.669 32.500 -0.403 0.000 0.953 29 K HN 0.587 nan 8.250 nan 0.000 0.475 30 I N -2.346 118.133 120.570 -0.151 0.000 4.557 30 I HA 0.333 4.507 4.170 0.006 0.000 0.333 30 I C 0.596 176.681 176.117 -0.052 0.000 1.332 30 I CA -0.516 60.765 61.300 -0.032 0.000 1.240 30 I CB 1.171 39.219 38.000 0.080 0.000 1.312 30 I HN 0.662 nan 8.210 nan 0.000 0.457 31 G N 2.080 110.811 108.800 -0.115 0.000 2.348 31 G HA2 0.463 4.426 3.960 0.006 0.000 0.296 31 G HA3 0.463 4.426 3.960 0.006 0.000 0.296 31 G C -2.014 172.818 174.900 -0.114 0.000 1.258 31 G CA -0.447 44.599 45.100 -0.090 0.000 0.868 31 G HN 0.370 nan 8.290 nan 0.000 0.488 32 K N -1.027 119.322 120.400 -0.084 0.000 2.542 32 K HA 0.734 5.058 4.320 0.006 0.000 0.259 32 K C -0.026 176.531 176.600 -0.071 0.000 0.932 32 K CA -0.438 55.801 56.287 -0.080 0.000 0.820 32 K CB 1.879 34.330 32.500 -0.082 0.000 1.345 32 K HN 1.167 nan 8.250 nan 0.000 0.432 33 G N 0.389 109.153 108.800 -0.060 0.000 2.828 33 G HA2 0.225 4.189 3.960 0.006 0.000 0.244 33 G HA3 0.225 4.189 3.960 0.006 0.000 0.244 33 G C 0.143 174.934 174.900 -0.182 0.000 1.365 33 G CA -0.755 44.300 45.100 -0.076 0.000 1.041 33 G HN 0.530 nan 8.290 nan 0.000 0.560 34 S N -1.080 114.422 115.700 -0.329 0.000 2.402 34 S HA 0.010 4.484 4.470 0.006 0.000 0.229 34 S C 1.341 175.370 174.600 -0.953 0.000 1.021 34 S CA 1.294 59.015 58.200 -0.798 0.000 0.974 34 S CB -0.279 62.122 63.200 -1.331 0.000 0.800 34 S HN 0.418 nan 8.310 nan 0.000 0.484 35 F N -0.374 119.578 119.950 0.004 0.000 2.746 35 F HA 0.487 5.018 4.527 0.006 0.000 0.320 35 F C 0.993 176.801 175.800 0.013 0.000 1.097 35 F CA -0.176 57.831 58.000 0.011 0.000 1.195 35 F CB 0.786 39.796 39.000 0.016 0.000 1.056 35 F HN 0.174 nan 8.300 nan 0.000 0.562 36 G N -0.222 108.649 108.800 0.118 0.000 2.634 36 G HA2 0.440 4.404 3.960 0.006 0.000 0.309 36 G HA3 0.440 4.404 3.960 0.006 0.000 0.309 36 G C -1.585 173.326 174.900 0.019 0.000 1.299 36 G CA -0.752 44.397 45.100 0.082 0.000 0.798 36 G HN -0.048 nan 8.290 nan 0.000 0.490 37 E N -1.232 118.975 120.200 0.011 0.000 2.283 37 E HA 0.576 4.930 4.350 0.006 0.000 0.267 37 E C -0.817 175.713 176.600 -0.116 0.000 1.045 37 E CA -0.570 55.762 56.400 -0.114 0.000 0.884 37 E CB 2.329 31.920 29.700 -0.181 0.000 1.106 37 E HN 0.194 nan 8.360 nan 0.000 0.408 38 V N 2.674 122.414 119.914 -0.289 0.000 2.656 38 V HA 0.448 4.572 4.120 0.006 0.000 0.307 38 V C -1.070 174.836 176.094 -0.313 0.000 1.051 38 V CA -0.685 61.535 62.300 -0.133 0.000 0.893 38 V CB 0.915 32.707 31.823 -0.051 0.000 0.999 38 V HN 0.480 nan 8.190 nan 0.000 0.426 39 F N 1.929 121.846 119.950 -0.056 0.000 2.577 39 F HA 0.569 5.099 4.527 0.006 0.000 0.318 39 F C 0.143 175.938 175.800 -0.009 0.000 1.065 39 F CA -0.996 56.977 58.000 -0.045 0.000 0.929 39 F CB 1.865 40.802 39.000 -0.105 0.000 1.237 39 F HN 0.322 nan 8.300 nan 0.000 0.468 40 K N 0.873 121.396 120.400 0.206 0.000 2.237 40 K HA 0.695 5.019 4.320 0.006 0.000 0.270 40 K C -0.211 176.425 176.600 0.059 0.000 1.015 40 K CA -0.143 56.190 56.287 0.076 0.000 0.949 40 K CB 0.809 33.303 32.500 -0.009 0.000 0.976 40 K HN 0.901 nan 8.250 nan 0.000 0.472 41 G N 2.453 111.257 108.800 0.008 0.000 2.708 41 G HA2 0.530 4.493 3.960 0.006 0.000 0.289 41 G HA3 0.530 4.493 3.960 0.006 0.000 0.289 41 G C -1.566 173.374 174.900 0.067 0.000 1.416 41 G CA -0.728 44.412 45.100 0.066 0.000 0.829 41 G HN 0.446 nan 8.290 nan 0.000 0.480 42 I N 1.272 121.919 120.570 0.128 0.000 2.465 42 I HA 0.280 4.453 4.170 0.006 0.000 0.291 42 I C -0.832 175.385 176.117 0.166 0.000 1.014 42 I CA -0.932 60.427 61.300 0.098 0.000 1.093 42 I CB 1.734 39.751 38.000 0.027 0.000 1.267 42 I HN 0.463 nan 8.210 nan 0.000 0.431 43 D N 5.422 125.903 120.400 0.134 0.000 2.358 43 D HA 0.024 4.667 4.640 0.006 0.000 0.258 43 D C 0.822 177.005 176.300 -0.195 0.000 1.223 43 D CA 0.129 54.077 54.000 -0.088 0.000 0.886 43 D CB 0.798 41.597 40.800 -0.002 0.000 1.120 43 D HN 0.303 nan 8.370 nan 0.000 0.482 44 N N 3.467 121.974 118.700 -0.321 0.000 2.453 44 N HA -0.072 4.671 4.740 0.006 0.000 0.183 44 N C 1.378 176.781 175.510 -0.178 0.000 1.041 44 N CA 0.546 53.471 53.050 -0.207 0.000 0.900 44 N CB 0.160 38.521 38.487 -0.210 0.000 0.961 44 N HN 0.508 nan 8.380 nan 0.000 0.443 45 R N -0.478 119.895 120.500 -0.212 0.000 2.090 45 R HA 0.050 4.393 4.340 0.006 0.000 0.219 45 R C 1.928 178.164 176.300 -0.106 0.000 1.100 45 R CA 1.457 57.468 56.100 -0.148 0.000 0.991 45 R CB -0.044 30.163 30.300 -0.155 0.000 0.893 45 R HN 0.309 nan 8.270 nan 0.000 0.443 46 T N -2.494 111.997 114.554 -0.105 0.000 3.014 46 T HA 0.052 4.406 4.350 0.006 0.000 0.250 46 T C 0.653 175.322 174.700 -0.052 0.000 1.060 46 T CA -0.185 61.873 62.100 -0.071 0.000 1.040 46 T CB 0.521 69.346 68.868 -0.071 0.000 0.971 46 T HN 0.024 nan 8.240 nan 0.000 0.497 47 Q N -0.028 119.740 119.800 -0.054 0.000 2.416 47 Q HA -0.138 4.205 4.340 0.006 0.000 0.235 47 Q C -0.415 175.577 176.000 -0.014 0.000 0.773 47 Q CA 0.921 56.704 55.803 -0.034 0.000 1.286 47 Q CB -1.948 26.773 28.738 -0.028 0.000 1.556 47 Q HN 0.660 nan 8.270 nan 0.000 0.650 48 K N 0.667 121.061 120.400 -0.010 0.000 2.295 48 K HA 0.399 4.723 4.320 0.006 0.000 0.270 48 K C 0.405 177.023 176.600 0.030 0.000 1.011 48 K CA -0.252 56.043 56.287 0.015 0.000 0.953 48 K CB 0.990 33.495 32.500 0.009 0.000 0.956 48 K HN -0.116 nan 8.250 nan 0.000 0.477 49 V N 3.418 123.342 119.914 0.017 0.000 2.649 49 V HA 0.179 4.303 4.120 0.006 0.000 0.292 49 V C 0.244 176.371 176.094 0.054 0.000 1.055 49 V CA -0.389 61.871 62.300 -0.066 0.000 1.023 49 V CB 1.105 32.751 31.823 -0.295 0.000 0.992 49 V HN 0.601 nan 8.190 nan 0.000 0.480 50 V N 1.393 121.346 119.914 0.065 0.000 3.141 50 V HA 1.023 5.146 4.120 0.006 0.000 0.312 50 V C -0.214 175.994 176.094 0.191 0.000 1.157 50 V CA -1.060 61.370 62.300 0.216 0.000 1.041 50 V CB 1.885 33.849 31.823 0.235 0.000 1.071 50 V HN 1.042 nan 8.190 nan 0.000 0.441 51 A N 1.842 124.816 122.820 0.257 0.000 2.304 51 A HA 0.902 5.225 4.320 0.006 0.000 0.323 51 A C -0.613 177.045 177.584 0.123 0.000 1.195 51 A CA -0.638 51.533 52.037 0.223 0.000 0.826 51 A CB 0.508 19.654 19.000 0.242 0.000 1.184 51 A HN 0.868 nan 8.150 nan 0.000 0.496 52 I N 2.148 122.773 120.570 0.093 0.000 2.410 52 I HA 0.305 4.478 4.170 0.006 0.000 0.286 52 I C -0.038 176.112 176.117 0.054 0.000 1.009 52 I CA -0.466 60.842 61.300 0.013 0.000 1.111 52 I CB 1.854 39.785 38.000 -0.115 0.000 1.262 52 I HN 0.704 nan 8.210 nan 0.000 0.443 53 K N 7.503 127.935 120.400 0.054 0.000 2.211 53 K HA 0.607 4.931 4.320 0.006 0.000 0.275 53 K C -1.064 175.539 176.600 0.005 0.000 1.024 53 K CA -0.339 55.986 56.287 0.064 0.000 0.887 53 K CB 1.023 33.574 32.500 0.086 0.000 1.084 53 K HN 0.559 nan 8.250 nan 0.000 0.463 54 I N 6.364 126.930 120.570 -0.006 0.000 2.378 54 I HA 0.332 4.505 4.170 0.006 0.000 0.291 54 I C -0.398 175.736 176.117 0.029 0.000 0.992 54 I CA -0.849 60.386 61.300 -0.109 0.000 1.154 54 I CB 1.422 39.233 38.000 -0.316 0.000 1.315 54 I HN 0.538 nan 8.210 nan 0.000 0.448 55 I N 5.028 125.634 120.570 0.061 0.000 2.433 55 I HA 0.242 4.415 4.170 0.006 0.000 0.292 55 I C -0.415 175.756 176.117 0.091 0.000 1.001 55 I CA -0.574 60.782 61.300 0.093 0.000 1.119 55 I CB 1.999 40.062 38.000 0.105 0.000 1.289 55 I HN 0.478 nan 8.210 nan 0.000 0.438 56 D N 6.628 127.080 120.400 0.086 0.000 2.347 56 D HA 0.232 4.876 4.640 0.006 0.000 0.235 56 D C 0.757 177.099 176.300 0.069 0.000 1.149 56 D CA -0.094 53.955 54.000 0.081 0.000 0.850 56 D CB 1.337 42.181 40.800 0.074 0.000 1.061 56 D HN 0.456 nan 8.370 nan 0.000 0.487 57 L N 2.940 124.202 121.223 0.065 0.000 2.313 57 L HA -0.022 4.321 4.340 0.006 0.000 0.214 57 L C 2.079 178.972 176.870 0.038 0.000 1.119 57 L CA 0.509 55.375 54.840 0.044 0.000 0.809 57 L CB -0.026 42.059 42.059 0.042 0.000 0.933 57 L HN 0.445 nan 8.230 nan 0.000 0.449 58 E N 0.549 120.777 120.200 0.046 0.000 2.208 58 E HA -0.181 4.172 4.350 0.006 0.000 0.193 58 E C 1.904 178.528 176.600 0.040 0.000 0.988 58 E CA 0.776 57.200 56.400 0.040 0.000 0.828 58 E CB 0.255 29.980 29.700 0.043 0.000 0.763 58 E HN 0.408 nan 8.360 nan 0.000 0.478 59 E N -0.166 120.062 120.200 0.047 0.000 2.385 59 E HA 0.086 4.439 4.350 0.006 0.000 0.194 59 E C 0.177 176.809 176.600 0.052 0.000 1.013 59 E CA 0.129 56.559 56.400 0.050 0.000 0.866 59 E CB 0.495 30.230 29.700 0.058 0.000 0.832 59 E HN 0.208 nan 8.360 nan 0.000 0.500 60 A N 1.516 124.364 122.820 0.046 0.000 2.271 60 A HA 0.391 4.715 4.320 0.006 0.000 0.288 60 A C -0.085 177.515 177.584 0.027 0.000 1.094 60 A CA -0.183 51.879 52.037 0.041 0.000 0.828 60 A CB 0.924 19.931 19.000 0.013 0.000 1.091 60 A HN 0.100 nan 8.150 nan 0.000 0.493 61 E N -0.106 120.108 120.200 0.024 0.000 2.649 61 E HA 0.276 4.630 4.350 0.006 0.000 0.308 61 E C -1.537 175.076 176.600 0.021 0.000 1.017 61 E CA -0.308 56.103 56.400 0.018 0.000 0.848 61 E CB 0.763 30.478 29.700 0.025 0.000 1.240 61 E HN 0.703 nan 8.360 nan 0.000 0.421 62 D N 2.851 123.256 120.400 0.008 0.000 2.751 62 D HA -0.216 4.427 4.640 0.006 0.000 0.233 62 D C 0.285 176.597 176.300 0.020 0.000 1.149 62 D CA 1.857 55.864 54.000 0.013 0.000 0.682 62 D CB -0.332 40.484 40.800 0.026 0.000 1.068 62 D HN 0.612 nan 8.370 nan 0.000 0.429 63 E N -1.405 118.783 120.200 -0.021 0.000 2.661 63 E HA 0.193 4.546 4.350 0.006 0.000 0.202 63 E C 1.880 178.319 176.600 -0.269 0.000 0.911 63 E CA -0.307 56.050 56.400 -0.072 0.000 1.581 63 E CB 0.295 30.008 29.700 0.022 0.000 1.667 63 E HN 0.172 nan 8.360 nan 0.000 0.911 64 I N 2.119 122.577 120.570 -0.187 0.000 2.181 64 I HA -0.355 3.819 4.170 0.006 0.000 0.247 64 I C 1.842 177.843 176.117 -0.194 0.000 1.081 64 I CA 1.620 62.803 61.300 -0.194 0.000 1.340 64 I CB -0.233 37.709 38.000 -0.096 0.000 1.036 64 I HN 0.114 nan 8.210 nan 0.000 0.417 65 E N 0.668 120.790 120.200 -0.130 0.000 2.160 65 E HA -0.218 4.135 4.350 0.006 0.000 0.195 65 E C 1.730 178.254 176.600 -0.127 0.000 0.991 65 E CA 1.260 57.602 56.400 -0.096 0.000 0.810 65 E CB -0.246 29.424 29.700 -0.050 0.000 0.742 65 E HN 0.475 nan 8.360 nan 0.000 0.466 66 D N -0.115 120.168 120.400 -0.195 0.000 2.123 66 D HA -0.060 4.584 4.640 0.006 0.000 0.200 66 D C 1.916 178.008 176.300 -0.346 0.000 0.976 66 D CA 0.710 54.598 54.000 -0.187 0.000 0.831 66 D CB -0.117 40.628 40.800 -0.091 0.000 0.974 66 D HN 0.207 nan 8.370 nan 0.000 0.469 67 I N 0.571 120.738 120.570 -0.671 0.000 2.226 67 I HA -0.254 3.919 4.170 0.006 0.000 0.245 67 I C 2.532 178.523 176.117 -0.210 0.000 1.100 67 I CA 0.962 61.955 61.300 -0.511 0.000 1.374 67 I CB -0.203 37.496 38.000 -0.501 0.000 1.057 67 I HN -0.026 nan 8.210 nan 0.000 0.413 68 Q N 0.358 120.050 119.800 -0.179 0.000 2.084 68 Q HA -0.295 4.048 4.340 0.006 0.000 0.202 68 Q C 2.247 178.195 176.000 -0.086 0.000 0.978 68 Q CA 1.723 57.462 55.803 -0.108 0.000 0.844 68 Q CB 0.030 28.718 28.738 -0.084 0.000 0.898 68 Q HN 0.345 nan 8.270 nan 0.000 0.426 69 Q N 0.596 120.355 119.800 -0.069 0.000 2.123 69 Q HA -0.187 4.156 4.340 0.006 0.000 0.199 69 Q C 1.622 177.608 176.000 -0.024 0.000 0.966 69 Q CA 1.764 57.547 55.803 -0.033 0.000 0.845 69 Q CB -0.035 28.701 28.738 -0.003 0.000 0.907 69 Q HN 0.414 nan 8.270 nan 0.000 0.439 70 E N -0.178 120.020 120.200 -0.003 0.000 2.038 70 E HA -0.221 4.133 4.350 0.006 0.000 0.195 70 E C 1.857 178.402 176.600 -0.092 0.000 1.000 70 E CA 1.688 58.107 56.400 0.032 0.000 0.803 70 E CB -0.275 29.498 29.700 0.122 0.000 0.750 70 E HN 0.513 nan 8.360 nan 0.000 0.448 71 I N 0.769 121.242 120.570 -0.162 0.000 2.226 71 I HA -0.258 3.916 4.170 0.006 0.000 0.245 71 I C 2.512 178.423 176.117 -0.345 0.000 1.100 71 I CA 1.469 62.554 61.300 -0.358 0.000 1.374 71 I CB -0.435 37.376 38.000 -0.315 0.000 1.057 71 I HN 0.204 nan 8.210 nan 0.000 0.413 72 T N 0.503 114.948 114.554 -0.181 0.000 2.708 72 T HA -0.135 4.218 4.350 0.006 0.000 0.266 72 T C 2.040 176.670 174.700 -0.116 0.000 1.037 72 T CA 1.320 63.346 62.100 -0.123 0.000 1.146 72 T CB -0.334 68.495 68.868 -0.064 0.000 0.865 72 T HN 0.100 nan 8.240 nan 0.000 0.435 73 V N 1.460 121.314 119.914 -0.099 0.000 2.287 73 V HA -0.141 3.983 4.120 0.006 0.000 0.248 73 V C 2.526 178.503 176.094 -0.194 0.000 1.053 73 V CA 1.520 63.770 62.300 -0.083 0.000 1.027 73 V CB -0.682 31.138 31.823 -0.004 0.000 0.646 73 V HN 0.423 nan 8.190 nan 0.000 0.447 74 L N 0.746 121.782 121.223 -0.312 0.000 2.042 74 L HA -0.212 4.132 4.340 0.006 0.000 0.210 74 L C 2.731 179.454 176.870 -0.245 0.000 1.076 74 L CA 2.088 56.677 54.840 -0.419 0.000 0.749 74 L CB -0.644 41.145 42.059 -0.451 0.000 0.893 74 L HN 0.602 nan 8.230 nan 0.000 0.432 75 S N -1.106 114.459 115.700 -0.224 0.000 2.442 75 S HA -0.227 4.246 4.470 0.006 0.000 0.236 75 S C 1.706 176.322 174.600 0.025 0.000 1.007 75 S CA 0.918 59.118 58.200 0.001 0.000 0.965 75 S CB -0.256 62.953 63.200 0.015 0.000 0.773 75 S HN 0.528 nan 8.310 nan 0.000 0.504 76 Q N -0.294 119.495 119.800 -0.018 0.000 2.425 76 Q HA 0.232 4.576 4.340 0.006 0.000 0.204 76 Q C -0.158 175.881 176.000 0.066 0.000 0.933 76 Q CA -0.069 55.747 55.803 0.022 0.000 0.939 76 Q CB 0.132 28.875 28.738 0.009 0.000 1.044 76 Q HN 0.542 nan 8.270 nan 0.000 0.513 77 C N 1.214 120.538 119.300 0.039 0.000 2.350 77 C HA 0.391 4.854 4.460 0.006 0.000 0.348 77 C C 0.033 175.052 174.990 0.048 0.000 1.260 77 C CA -0.842 58.258 59.018 0.136 0.000 1.966 77 C CB 0.780 28.545 27.740 0.041 0.000 2.380 77 C HN 0.257 nan 8.230 nan 0.000 0.535 78 D N 1.569 121.986 120.400 0.029 0.000 2.364 78 D HA 0.380 5.023 4.640 0.006 0.000 0.251 78 D C -0.873 175.226 176.300 -0.335 0.000 1.282 78 D CA 0.359 54.302 54.000 -0.096 0.000 0.927 78 D CB 0.907 41.708 40.800 0.002 0.000 1.267 78 D HN 0.553 nan 8.370 nan 0.000 0.531 79 S N 2.797 118.223 115.700 -0.457 0.000 2.541 79 S HA 0.583 5.057 4.470 0.006 0.000 0.271 79 S C -2.223 172.121 174.600 -0.428 0.000 1.133 79 S CA -1.300 56.538 58.200 -0.603 0.000 0.876 79 S CB 1.789 64.355 63.200 -1.057 0.000 1.105 79 S HN 0.061 nan 8.310 nan 0.000 0.470 80 P HA 0.043 nan 4.420 nan 0.000 0.225 80 P C -0.117 176.772 177.300 -0.685 0.000 1.148 80 P CA 0.988 63.709 63.100 -0.631 0.000 0.779 80 P CB -0.101 31.069 31.700 -0.883 0.000 0.780 81 Y N -2.142 118.099 120.300 -0.099 0.000 2.485 81 Y HA 0.250 4.803 4.550 0.006 0.000 0.260 81 Y C 0.652 176.555 175.900 0.006 0.000 1.173 81 Y CA -0.416 57.662 58.100 -0.037 0.000 1.252 81 Y CB 0.084 38.535 38.460 -0.015 0.000 1.123 81 Y HN -0.307 nan 8.280 nan 0.000 0.524 82 V N 0.542 120.477 119.914 0.035 0.000 2.638 82 V HA 0.246 4.369 4.120 0.006 0.000 0.306 82 V C 0.046 176.144 176.094 0.007 0.000 1.052 82 V CA -1.461 60.898 62.300 0.098 0.000 0.885 82 V CB 1.850 33.721 31.823 0.081 0.000 0.999 82 V HN 0.317 nan 8.190 nan 0.000 0.424 83 T N 2.424 117.014 114.554 0.060 0.000 2.905 83 T HA 0.144 4.498 4.350 0.006 0.000 0.299 83 T C 0.025 174.667 174.700 -0.096 0.000 1.024 83 T CA -0.416 61.681 62.100 -0.004 0.000 1.151 83 T CB 0.214 69.109 68.868 0.044 0.000 0.987 83 T HN 0.438 nan 8.240 nan 0.000 0.535 84 K N 2.370 122.674 120.400 -0.159 0.000 2.202 84 K HA 0.219 4.542 4.320 0.006 0.000 0.264 84 K C -0.532 175.826 176.600 -0.403 0.000 1.010 84 K CA -0.448 55.670 56.287 -0.281 0.000 0.940 84 K CB 0.773 33.061 32.500 -0.354 0.000 0.983 84 K HN 0.875 nan 8.250 nan 0.000 0.475 85 Y N 0.840 120.866 120.300 -0.457 0.000 2.335 85 Y HA 0.179 4.733 4.550 0.006 0.000 0.338 85 Y C -0.106 175.617 175.900 -0.295 0.000 0.977 85 Y CA -0.405 57.486 58.100 -0.347 0.000 1.114 85 Y CB 0.839 39.197 38.460 -0.171 0.000 1.182 85 Y HN 0.598 nan 8.280 nan 0.000 0.463 86 Y N 4.037 124.106 120.300 -0.384 0.000 2.444 86 Y HA 0.479 5.033 4.550 0.006 0.000 0.249 86 Y C 1.076 176.657 175.900 -0.531 0.000 1.134 86 Y CA -0.006 57.895 58.100 -0.333 0.000 1.261 86 Y CB 1.263 39.688 38.460 -0.057 0.000 1.143 86 Y HN 0.870 nan 8.280 nan 0.000 0.523 87 G N -0.208 107.981 108.800 -1.018 0.000 2.340 87 G HA2 0.159 4.122 3.960 0.006 0.000 0.527 87 G HA3 0.159 4.122 3.960 0.006 0.000 0.527 87 G C -1.401 173.432 174.900 -0.112 0.000 1.381 87 G CA -0.955 43.772 45.100 -0.622 0.000 1.001 87 G HN -0.099 nan 8.290 nan 0.000 0.626 88 S N -0.735 114.959 115.700 -0.010 0.000 2.548 88 S HA 0.869 5.342 4.470 0.006 0.000 0.286 88 S C -1.436 173.113 174.600 -0.086 0.000 1.098 88 S CA -0.519 57.779 58.200 0.162 0.000 0.930 88 S CB 1.618 64.958 63.200 0.233 0.000 1.070 88 S HN 0.597 nan 8.310 nan 0.000 0.480 89 Y N 0.868 121.251 120.300 0.139 0.000 2.477 89 Y HA 0.640 5.194 4.550 0.006 0.000 0.347 89 Y C -0.766 175.180 175.900 0.077 0.000 0.981 89 Y CA -1.091 57.049 58.100 0.066 0.000 1.033 89 Y CB 1.342 39.793 38.460 -0.015 0.000 1.245 89 Y HN 0.430 nan 8.280 nan 0.000 0.455 90 L N 3.668 124.987 121.223 0.160 0.000 2.313 90 L HA 0.601 4.945 4.340 0.006 0.000 0.283 90 L C -1.042 175.868 176.870 0.067 0.000 1.013 90 L CA -0.975 53.942 54.840 0.129 0.000 0.816 90 L CB 1.201 43.311 42.059 0.084 0.000 1.236 90 L HN 0.607 nan 8.230 nan 0.000 0.419 91 K N 4.559 125.009 120.400 0.082 0.000 2.559 91 K HA 0.510 4.833 4.320 0.006 0.000 0.249 91 K C -0.158 176.493 176.600 0.084 0.000 0.958 91 K CA -0.224 56.074 56.287 0.018 0.000 0.901 91 K CB 0.475 32.921 32.500 -0.090 0.000 1.124 91 K HN 0.753 nan 8.250 nan 0.000 0.437 92 D N 1.011 121.443 120.400 0.053 0.000 3.996 92 D HA -0.293 4.350 4.640 0.006 0.000 0.140 92 D C 0.610 176.954 176.300 0.073 0.000 0.829 92 D CA 2.696 56.731 54.000 0.058 0.000 1.111 92 D CB -1.098 39.739 40.800 0.062 0.000 0.516 92 D HN 0.657 nan 8.370 nan 0.000 0.517 93 T N -1.530 113.075 114.554 0.085 0.000 3.086 93 T HA 0.252 4.606 4.350 0.006 0.000 0.250 93 T C 0.637 175.404 174.700 0.112 0.000 1.074 93 T CA 0.199 62.349 62.100 0.084 0.000 0.988 93 T CB 0.324 69.234 68.868 0.069 0.000 0.988 93 T HN 0.179 nan 8.240 nan 0.000 0.530 94 K N 1.222 121.719 120.400 0.162 0.000 2.206 94 K HA 0.549 4.872 4.320 0.006 0.000 0.264 94 K C -1.303 175.481 176.600 0.307 0.000 0.967 94 K CA -0.962 55.455 56.287 0.218 0.000 0.844 94 K CB 1.942 34.600 32.500 0.264 0.000 1.099 94 K HN 0.076 nan 8.250 nan 0.000 0.441 95 L N 3.454 124.827 121.223 0.251 0.000 2.276 95 L HA 0.359 4.702 4.340 0.006 0.000 0.286 95 L C -1.515 175.576 176.870 0.367 0.000 1.061 95 L CA -0.137 54.874 54.840 0.284 0.000 0.807 95 L CB 0.294 42.453 42.059 0.167 0.000 1.177 95 L HN 0.487 nan 8.230 nan 0.000 0.429 96 W N 6.822 128.191 121.300 0.116 0.000 2.314 96 W HA 0.530 5.194 4.660 0.007 0.000 0.310 96 W C -0.496 176.108 176.519 0.141 0.000 1.075 96 W CA -0.531 56.869 57.345 0.092 0.000 1.253 96 W CB 0.797 30.281 29.460 0.039 0.000 1.238 96 W HN 0.281 nan 8.180 nan 0.000 0.440 97 I N 6.255 126.986 120.570 0.268 0.000 2.330 97 I HA 0.251 4.425 4.170 0.006 0.000 0.289 97 I C -0.233 176.006 176.117 0.203 0.000 1.001 97 I CA -0.924 60.542 61.300 0.278 0.000 1.193 97 I CB 0.767 38.902 38.000 0.224 0.000 1.345 97 I HN 0.045 nan 8.210 nan 0.000 0.461 98 I N 7.067 127.754 120.570 0.195 0.000 2.315 98 I HA 0.409 4.583 4.170 0.006 0.000 0.291 98 I C 0.088 176.295 176.117 0.150 0.000 1.006 98 I CA -0.179 61.174 61.300 0.089 0.000 1.265 98 I CB 0.941 38.945 38.000 0.006 0.000 1.387 98 I HN 0.492 nan 8.210 nan 0.000 0.475 99 M N 3.788 123.472 119.600 0.140 0.000 2.690 99 M HA 0.394 4.878 4.480 0.006 0.000 0.302 99 M C 0.027 176.391 176.300 0.106 0.000 1.234 99 M CA -0.837 54.483 55.300 0.033 0.000 0.853 99 M CB 1.714 34.360 32.600 0.077 0.000 1.748 99 M HN 0.477 nan 8.290 nan 0.000 0.469 100 E N 0.951 121.111 120.200 -0.068 0.000 2.414 100 E HA -0.012 4.342 4.350 0.006 0.000 0.263 100 E C -1.691 175.041 176.600 0.220 0.000 1.000 100 E CA 0.129 56.630 56.400 0.169 0.000 0.914 100 E CB 0.630 30.348 29.700 0.028 0.000 0.948 100 E HN 0.460 nan 8.360 nan 0.000 0.444 101 Y N 5.274 125.667 120.300 0.154 0.000 2.326 101 Y HA 0.351 4.904 4.550 0.006 0.000 0.337 101 Y C -1.073 174.874 175.900 0.078 0.000 1.023 101 Y CA -0.666 57.498 58.100 0.106 0.000 1.143 101 Y CB 0.608 39.134 38.460 0.110 0.000 1.183 101 Y HN 0.428 nan 8.280 nan 0.000 0.485 102 L N 6.593 127.437 121.223 -0.631 0.000 2.345 102 L HA 0.365 4.709 4.340 0.006 0.000 0.274 102 L C 0.992 177.385 176.870 -0.793 0.000 0.999 102 L CA -0.469 54.079 54.840 -0.487 0.000 0.849 102 L CB 1.750 43.671 42.059 -0.230 0.000 1.220 102 L HN 1.011 nan 8.230 nan 0.000 0.422 103 G N 1.527 109.930 108.800 -0.662 0.000 2.813 103 G HA2 -0.052 3.912 3.960 0.006 0.000 0.209 103 G HA3 -0.052 3.912 3.960 0.006 0.000 0.209 103 G C 1.244 176.053 174.900 -0.150 0.000 1.150 103 G CA 0.661 45.512 45.100 -0.414 0.000 0.785 103 G HN 0.790 nan 8.290 nan 0.000 0.535 104 G N -0.210 108.496 108.800 -0.157 0.000 2.511 104 G HA2 0.410 4.373 3.960 0.006 0.000 0.217 104 G HA3 0.410 4.373 3.960 0.006 0.000 0.217 104 G C 0.956 175.806 174.900 -0.083 0.000 1.133 104 G CA 0.643 45.695 45.100 -0.079 0.000 0.792 104 G HN 1.314 nan 8.290 nan 0.000 0.539 105 G N -0.857 107.865 108.800 -0.129 0.000 2.655 105 G HA2 0.247 4.211 3.960 0.006 0.000 0.680 105 G HA3 0.247 4.211 3.960 0.006 0.000 0.680 105 G C 0.038 174.834 174.900 -0.174 0.000 1.302 105 G CA 0.015 45.027 45.100 -0.145 0.000 0.872 105 G HN 1.321 nan 8.290 nan 0.000 0.540 106 S N -0.350 115.237 115.700 -0.190 0.000 2.669 106 S HA 0.752 5.226 4.470 0.006 0.000 0.270 106 S C 1.789 176.270 174.600 -0.199 0.000 1.225 106 S CA 0.563 58.661 58.200 -0.170 0.000 0.991 106 S CB 1.663 64.773 63.200 -0.151 0.000 0.987 106 S HN 2.367 nan 8.310 nan 0.000 0.552 107 A N 0.531 123.256 122.820 -0.158 0.000 1.972 107 A HA -0.031 4.293 4.320 0.006 0.000 0.219 107 A C 1.978 179.460 177.584 -0.169 0.000 1.169 107 A CA 1.449 53.395 52.037 -0.151 0.000 0.635 107 A CB -0.988 17.945 19.000 -0.113 0.000 0.810 107 A HN 0.887 nan 8.150 nan 0.000 0.446 108 L N 0.100 121.226 121.223 -0.161 0.000 2.083 108 L HA -0.149 4.195 4.340 0.006 0.000 0.209 108 L C 1.558 178.305 176.870 -0.204 0.000 1.083 108 L CA 2.365 57.118 54.840 -0.145 0.000 0.752 108 L CB -0.633 41.358 42.059 -0.113 0.000 0.899 108 L HN 0.329 nan 8.230 nan 0.000 0.433 109 D N -0.391 119.837 120.400 -0.286 0.000 2.117 109 D HA -0.175 4.469 4.640 0.006 0.000 0.197 109 D C 2.234 178.131 176.300 -0.671 0.000 0.987 109 D CA 1.496 55.203 54.000 -0.489 0.000 0.829 109 D CB -0.191 40.181 40.800 -0.714 0.000 0.961 109 D HN 0.382 nan 8.370 nan 0.000 0.460 110 L N 0.233 121.143 121.223 -0.523 0.000 2.456 110 L HA -0.043 4.300 4.340 0.006 0.000 0.224 110 L C 2.218 178.935 176.870 -0.256 0.000 1.148 110 L CA 0.197 54.806 54.840 -0.386 0.000 0.825 110 L CB -0.144 41.767 42.059 -0.247 0.000 0.937 110 L HN 0.007 nan 8.230 nan 0.000 0.450 111 L N -0.819 120.257 121.223 -0.243 0.000 2.418 111 L HA -0.059 4.284 4.340 0.006 0.000 0.218 111 L C 2.376 179.089 176.870 -0.262 0.000 1.125 111 L CA 0.395 55.118 54.840 -0.196 0.000 0.835 111 L CB -0.202 41.770 42.059 -0.145 0.000 0.953 111 L HN 0.254 nan 8.230 nan 0.000 0.454 112 E N 0.540 120.529 120.200 -0.352 0.000 2.085 112 E HA -0.224 4.129 4.350 0.006 0.000 0.194 112 E C -0.579 175.490 176.600 -0.885 0.000 0.994 112 E CA 1.313 57.386 56.400 -0.544 0.000 0.801 112 E CB -0.889 28.456 29.700 -0.592 0.000 0.743 112 E HN 0.494 nan 8.360 nan 0.000 0.453 113 P HA 0.024 nan 4.420 nan 0.000 0.229 113 P C 0.160 177.258 177.300 -0.336 0.000 1.160 113 P CA 1.005 63.554 63.100 -0.919 0.000 0.777 113 P CB 0.435 31.811 31.700 -0.540 0.000 0.814 114 G N -1.845 106.813 108.800 -0.238 0.000 2.337 114 G HA2 0.234 4.197 3.960 0.006 0.000 0.298 114 G HA3 0.234 4.197 3.960 0.006 0.000 0.298 114 G C -3.391 171.454 174.900 -0.092 0.000 1.335 114 G CA -0.906 44.125 45.100 -0.115 0.000 0.875 114 G HN -0.340 nan 8.290 nan 0.000 0.579 115 P HA 0.476 nan 4.420 nan 0.000 0.272 115 P C 0.083 177.367 177.300 -0.026 0.000 1.230 115 P CA -0.406 62.677 63.100 -0.029 0.000 0.788 115 P CB 0.550 32.251 31.700 0.002 0.000 0.949 116 L N 1.306 122.520 121.223 -0.015 0.000 2.439 116 L HA 0.356 4.699 4.340 0.006 0.000 0.259 116 L C 0.781 177.663 176.870 0.020 0.000 1.129 116 L CA -0.672 54.163 54.840 -0.009 0.000 0.803 116 L CB 0.432 42.482 42.059 -0.016 0.000 1.161 116 L HN 0.462 nan 8.230 nan 0.000 0.462 117 D N -1.172 119.238 120.400 0.017 0.000 2.387 117 D HA 0.114 4.758 4.640 0.006 0.000 0.255 117 D C 0.405 176.742 176.300 0.062 0.000 1.081 117 D CA -0.621 53.399 54.000 0.034 0.000 0.994 117 D CB 0.734 41.538 40.800 0.006 0.000 1.127 117 D HN 0.466 nan 8.370 nan 0.000 0.513 118 E N -0.750 119.509 120.200 0.099 0.000 2.268 118 E HA -0.112 4.241 4.350 0.006 0.000 0.195 118 E C 1.416 178.063 176.600 0.079 0.000 0.995 118 E CA 1.077 57.587 56.400 0.182 0.000 0.836 118 E CB -0.122 29.751 29.700 0.288 0.000 0.763 118 E HN 0.519 nan 8.360 nan 0.000 0.491 119 T N 1.240 115.791 114.554 -0.006 0.000 2.777 119 T HA -0.153 4.201 4.350 0.006 0.000 0.266 119 T C 1.826 176.497 174.700 -0.048 0.000 1.040 119 T CA 1.041 63.098 62.100 -0.071 0.000 1.141 119 T CB -0.076 68.745 68.868 -0.079 0.000 0.868 119 T HN 0.190 nan 8.240 nan 0.000 0.444 120 Q N 0.205 119.995 119.800 -0.016 0.000 2.079 120 Q HA 0.022 4.366 4.340 0.006 0.000 0.200 120 Q C 2.322 178.317 176.000 -0.008 0.000 0.974 120 Q CA 1.150 56.947 55.803 -0.009 0.000 0.840 120 Q CB -0.318 28.416 28.738 -0.007 0.000 0.898 120 Q HN 0.503 nan 8.270 nan 0.000 0.430 121 I N 0.586 121.171 120.570 0.025 0.000 2.179 121 I HA -0.277 3.897 4.170 0.006 0.000 0.242 121 I C 2.417 178.559 176.117 0.042 0.000 1.088 121 I CA 1.013 62.338 61.300 0.042 0.000 1.357 121 I CB -0.380 37.677 38.000 0.095 0.000 1.051 121 I HN 0.166 nan 8.210 nan 0.000 0.409 122 A N 0.209 123.031 122.820 0.003 0.000 1.933 122 A HA -0.195 4.128 4.320 0.006 0.000 0.218 122 A C 2.376 179.852 177.584 -0.180 0.000 1.175 122 A CA 2.399 54.277 52.037 -0.265 0.000 0.628 122 A CB -1.065 17.477 19.000 -0.764 0.000 0.814 122 A HN 0.390 nan 8.150 nan 0.000 0.444 123 T N 0.267 114.753 114.554 -0.113 0.000 2.746 123 T HA -0.077 4.276 4.350 0.006 0.000 0.267 123 T C 1.802 176.471 174.700 -0.052 0.000 1.039 123 T CA 1.524 63.584 62.100 -0.066 0.000 1.142 123 T CB -0.372 68.485 68.868 -0.019 0.000 0.866 123 T HN 0.426 nan 8.240 nan 0.000 0.444 124 I N 0.619 121.162 120.570 -0.045 0.000 2.252 124 I HA -0.104 4.069 4.170 0.006 0.000 0.245 124 I C 2.248 178.334 176.117 -0.053 0.000 1.102 124 I CA 1.108 62.383 61.300 -0.042 0.000 1.385 124 I CB -0.356 37.618 38.000 -0.043 0.000 1.064 124 I HN 0.183 nan 8.210 nan 0.000 0.414 125 L N 0.241 121.424 121.223 -0.067 0.000 2.083 125 L HA -0.224 4.119 4.340 0.006 0.000 0.209 125 L C 2.771 179.612 176.870 -0.049 0.000 1.083 125 L CA 1.248 56.048 54.840 -0.067 0.000 0.752 125 L CB -0.588 41.370 42.059 -0.168 0.000 0.899 125 L HN 0.237 nan 8.230 nan 0.000 0.433 126 R N 0.144 120.598 120.500 -0.076 0.000 2.083 126 R HA -0.181 4.163 4.340 0.006 0.000 0.237 126 R C 2.184 178.423 176.300 -0.101 0.000 1.137 126 R CA 1.539 57.597 56.100 -0.069 0.000 0.951 126 R CB -0.006 30.246 30.300 -0.081 0.000 0.851 126 R HN 0.296 nan 8.270 nan 0.000 0.434 127 E N 0.562 120.707 120.200 -0.092 0.000 2.106 127 E HA -0.155 4.199 4.350 0.006 0.000 0.192 127 E C 2.089 178.606 176.600 -0.138 0.000 0.984 127 E CA 0.972 57.294 56.400 -0.130 0.000 0.806 127 E CB -0.193 29.501 29.700 -0.010 0.000 0.750 127 E HN 0.480 nan 8.360 nan 0.000 0.458 128 I N 0.899 121.423 120.570 -0.077 0.000 2.208 128 I HA -0.283 3.891 4.170 0.006 0.000 0.245 128 I C 2.434 178.498 176.117 -0.087 0.000 1.097 128 I CA 0.937 62.195 61.300 -0.069 0.000 1.363 128 I CB -0.286 37.681 38.000 -0.056 0.000 1.051 128 I HN 0.045 nan 8.210 nan 0.000 0.413 129 L N 0.402 121.585 121.223 -0.068 0.000 2.083 129 L HA -0.228 4.116 4.340 0.006 0.000 0.209 129 L C 2.528 179.320 176.870 -0.131 0.000 1.083 129 L CA 1.484 56.291 54.840 -0.054 0.000 0.752 129 L CB -0.490 41.582 42.059 0.021 0.000 0.899 129 L HN 0.182 nan 8.230 nan 0.000 0.433 130 K N -0.269 119.970 120.400 -0.270 0.000 2.097 130 K HA -0.115 4.208 4.320 0.006 0.000 0.206 130 K C 2.132 178.548 176.600 -0.307 0.000 1.049 130 K CA 1.275 57.284 56.287 -0.464 0.000 0.933 130 K CB -0.456 31.377 32.500 -1.111 0.000 0.717 130 K HN 0.400 nan 8.250 nan 0.000 0.442 131 G N 1.177 109.866 108.800 -0.185 0.000 2.402 131 G HA2 -0.191 3.773 3.960 0.006 0.000 0.216 131 G HA3 -0.191 3.773 3.960 0.006 0.000 0.216 131 G C 1.460 176.403 174.900 0.071 0.000 1.162 131 G CA 0.401 45.565 45.100 0.107 0.000 0.777 131 G HN 0.080 nan 8.290 nan 0.000 0.539 132 L N 0.315 121.481 121.223 -0.095 0.000 2.156 132 L HA -0.012 4.332 4.340 0.006 0.000 0.208 132 L C 2.504 179.137 176.870 -0.396 0.000 1.095 132 L CA 1.195 55.832 54.840 -0.338 0.000 0.770 132 L CB -0.291 41.558 42.059 -0.351 0.000 0.914 132 L HN 0.197 nan 8.230 nan 0.000 0.439 133 D N -0.369 119.949 120.400 -0.137 0.000 2.097 133 D HA -0.290 4.354 4.640 0.006 0.000 0.195 133 D C 2.070 178.392 176.300 0.037 0.000 0.989 133 D CA 1.389 55.374 54.000 -0.024 0.000 0.827 133 D CB -0.098 40.710 40.800 0.013 0.000 0.966 133 D HN 0.294 nan 8.370 nan 0.000 0.456 134 Y N 0.807 121.110 120.300 0.005 0.000 2.097 134 Y HA -0.147 4.407 4.550 0.006 0.000 0.282 134 Y C 2.104 178.050 175.900 0.077 0.000 1.152 134 Y CA 1.673 59.816 58.100 0.071 0.000 1.136 134 Y CB -0.517 38.025 38.460 0.136 0.000 0.975 134 Y HN 0.025 nan 8.280 nan 0.000 0.498 135 L N -0.711 120.511 121.223 -0.002 0.000 2.046 135 L HA -0.284 4.059 4.340 0.006 0.000 0.208 135 L C 2.463 179.362 176.870 0.048 0.000 1.077 135 L CA 1.938 56.778 54.840 -0.001 0.000 0.747 135 L CB -0.821 41.352 42.059 0.190 0.000 0.896 135 L HN 0.396 nan 8.230 nan 0.000 0.432 136 H N -1.111 117.963 119.070 0.006 0.000 2.389 136 H HA -0.127 4.433 4.556 0.006 0.000 0.299 136 H C 2.535 177.840 175.328 -0.038 0.000 1.081 136 H CA 1.089 57.139 56.048 0.004 0.000 1.345 136 H CB 0.101 29.883 29.762 0.033 0.000 1.393 136 H HN 0.412 nan 8.280 nan 0.000 0.520 137 S N 0.691 116.415 115.700 0.040 0.000 2.447 137 S HA -0.102 4.371 4.470 0.006 0.000 0.233 137 S C 1.503 176.050 174.600 -0.089 0.000 1.006 137 S CA 0.879 59.065 58.200 -0.024 0.000 0.957 137 S CB 0.128 63.307 63.200 -0.035 0.000 0.773 137 S HN 0.349 nan 8.310 nan 0.000 0.507 138 E N 0.870 120.967 120.200 -0.171 0.000 2.444 138 E HA 0.156 4.509 4.350 0.006 0.000 0.191 138 E C -0.213 176.353 176.600 -0.056 0.000 1.041 138 E CA -0.107 56.193 56.400 -0.166 0.000 0.883 138 E CB 0.124 29.626 29.700 -0.331 0.000 1.024 138 E HN 0.321 nan 8.360 nan 0.000 0.470 139 K N 0.497 120.892 120.400 -0.009 0.000 3.129 139 K HA -0.183 4.141 4.320 0.006 0.000 0.273 139 K C -0.236 176.390 176.600 0.042 0.000 1.123 139 K CA 0.810 57.107 56.287 0.016 0.000 0.800 139 K CB -1.785 30.715 32.500 -0.000 0.000 1.238 139 K HN 0.241 nan 8.250 nan 0.000 0.492 140 K N -0.039 120.414 120.400 0.088 0.000 2.267 140 K HA 0.659 4.982 4.320 0.006 0.000 0.246 140 K C 0.221 176.960 176.600 0.233 0.000 0.954 140 K CA -0.859 55.511 56.287 0.138 0.000 0.824 140 K CB 1.555 34.147 32.500 0.153 0.000 1.167 140 K HN -0.005 nan 8.250 nan 0.000 0.431 141 I N 1.785 122.483 120.570 0.213 0.000 2.466 141 I HA 0.126 4.300 4.170 0.006 0.000 0.289 141 I C 1.145 177.387 176.117 0.208 0.000 1.026 141 I CA -0.678 60.769 61.300 0.246 0.000 1.078 141 I CB 1.678 39.787 38.000 0.182 0.000 1.249 141 I HN 0.773 nan 8.210 nan 0.000 0.429 142 H N 6.806 125.939 119.070 0.105 0.000 2.326 142 H HA -0.017 4.543 4.556 0.006 0.000 0.301 142 H C 0.968 176.219 175.328 -0.128 0.000 1.081 142 H CA 2.138 58.117 56.048 -0.115 0.000 1.334 142 H CB 0.471 30.110 29.762 -0.206 0.000 1.385 142 H HN 0.650 nan 8.280 nan 0.000 0.504 143 R N -0.937 119.639 120.500 0.125 0.000 3.884 143 R HA -0.178 4.166 4.340 0.006 0.000 0.464 143 R C -0.354 175.966 176.300 0.032 0.000 0.963 143 R CA 1.273 57.400 56.100 0.045 0.000 1.408 143 R CB -1.522 28.781 30.300 0.004 0.000 2.054 143 R HN 0.301 nan 8.270 nan 0.000 0.522 144 D N 0.276 120.779 120.400 0.172 0.000 2.952 144 D HA 0.217 4.861 4.640 0.006 0.000 0.373 144 D C -0.465 175.803 176.300 -0.053 0.000 1.360 144 D CA -0.284 53.737 54.000 0.035 0.000 0.788 144 D CB 0.353 41.110 40.800 -0.072 0.000 1.192 144 D HN 0.061 nan 8.370 nan 0.000 0.462 145 I N 2.398 122.890 120.570 -0.130 0.000 2.533 145 I HA 0.154 4.327 4.170 0.006 0.000 0.284 145 I C 0.651 176.567 176.117 -0.334 0.000 1.109 145 I CA 0.494 61.605 61.300 -0.316 0.000 1.412 145 I CB -0.052 37.826 38.000 -0.204 0.000 1.396 145 I HN 0.224 nan 8.210 nan 0.000 0.543 146 K N 3.928 124.057 120.400 -0.452 0.000 2.660 146 K HA 0.543 4.867 4.320 0.006 0.000 0.285 146 K C -0.110 176.261 176.600 -0.382 0.000 0.997 146 K CA -0.571 55.305 56.287 -0.685 0.000 0.861 146 K CB 0.838 32.334 32.500 -1.674 0.000 1.469 146 K HN 0.237 nan 8.250 nan 0.000 0.395 147 A N 1.110 123.795 122.820 -0.225 0.000 1.978 147 A HA -0.115 4.208 4.320 0.006 0.000 0.220 147 A C 2.167 179.641 177.584 -0.184 0.000 1.170 147 A CA 2.301 54.249 52.037 -0.149 0.000 0.636 147 A CB -1.021 17.940 19.000 -0.066 0.000 0.810 147 A HN 0.862 nan 8.150 nan 0.000 0.448 148 A N -0.343 122.335 122.820 -0.236 0.000 2.067 148 A HA -0.102 4.222 4.320 0.006 0.000 0.219 148 A C 1.499 178.973 177.584 -0.183 0.000 1.158 148 A CA 1.478 53.396 52.037 -0.199 0.000 0.661 148 A CB -0.357 18.516 19.000 -0.212 0.000 0.801 148 A HN 0.507 nan 8.150 nan 0.000 0.452 149 N N -0.569 118.002 118.700 -0.215 0.000 2.235 149 N HA 0.162 4.906 4.740 0.006 0.000 0.209 149 N C -0.671 174.759 175.510 -0.134 0.000 1.122 149 N CA 0.223 53.178 53.050 -0.158 0.000 0.845 149 N CB 0.889 39.276 38.487 -0.167 0.000 1.004 149 N HN 0.151 nan 8.380 nan 0.000 0.499 150 V N 2.424 122.254 119.914 -0.140 0.000 2.328 150 V HA 0.381 4.505 4.120 0.006 0.000 0.278 150 V C 0.018 176.058 176.094 -0.090 0.000 1.021 150 V CA -0.552 61.683 62.300 -0.108 0.000 0.838 150 V CB 1.346 33.100 31.823 -0.116 0.000 0.999 150 V HN 0.019 nan 8.190 nan 0.000 0.447 151 L N 5.544 126.730 121.223 -0.063 0.000 2.330 151 L HA 0.673 5.017 4.340 0.006 0.000 0.271 151 L C -0.886 175.945 176.870 -0.066 0.000 1.013 151 L CA -0.853 53.941 54.840 -0.077 0.000 0.816 151 L CB 2.002 44.019 42.059 -0.070 0.000 1.287 151 L HN 0.373 nan 8.230 nan 0.000 0.435 152 L N 0.815 121.985 121.223 -0.089 0.000 2.346 152 L HA 0.447 4.790 4.340 0.006 0.000 0.274 152 L C 0.327 177.140 176.870 -0.095 0.000 1.007 152 L CA -0.025 54.773 54.840 -0.069 0.000 0.818 152 L CB 2.080 44.101 42.059 -0.063 0.000 1.284 152 L HN 0.708 nan 8.230 nan 0.000 0.424 153 S N 0.216 115.879 115.700 -0.062 0.000 2.645 153 S HA 0.181 4.654 4.470 0.006 0.000 0.266 153 S C 0.939 175.461 174.600 -0.130 0.000 1.258 153 S CA 0.032 58.179 58.200 -0.089 0.000 0.990 153 S CB 0.601 63.803 63.200 0.003 0.000 0.967 153 S HN 0.761 nan 8.310 nan 0.000 0.556 154 E N -0.205 119.851 120.200 -0.239 0.000 2.401 154 E HA -0.186 4.168 4.350 0.006 0.000 0.199 154 E C 0.717 177.138 176.600 -0.297 0.000 1.023 154 E CA 1.101 57.344 56.400 -0.261 0.000 0.859 154 E CB -0.471 29.054 29.700 -0.293 0.000 0.780 154 E HN 0.789 nan 8.360 nan 0.000 0.523 155 H N -0.240 118.837 119.070 0.011 0.000 2.539 155 H HA 0.222 4.782 4.556 0.006 0.000 0.269 155 H C 1.378 176.705 175.328 -0.002 0.000 0.980 155 H CA 0.643 56.694 56.048 0.004 0.000 1.152 155 H CB 1.177 30.938 29.762 -0.001 0.000 1.407 155 H HN 0.462 nan 8.280 nan 0.000 0.564 156 G N 1.353 110.191 108.800 0.062 0.000 2.175 156 G HA2 -0.256 3.708 3.960 0.006 0.000 0.244 156 G HA3 -0.256 3.708 3.960 0.006 0.000 0.244 156 G C -0.004 174.924 174.900 0.048 0.000 0.982 156 G CA -0.036 45.090 45.100 0.044 0.000 0.641 156 G HN 0.437 nan 8.290 nan 0.000 0.527 157 E N -0.194 120.046 120.200 0.066 0.000 2.392 157 E HA 0.441 4.794 4.350 0.006 0.000 0.264 157 E C 0.075 176.702 176.600 0.045 0.000 1.024 157 E CA -0.119 56.318 56.400 0.062 0.000 0.903 157 E CB 1.679 31.417 29.700 0.062 0.000 0.963 157 E HN 0.144 nan 8.360 nan 0.000 0.432 158 V N 3.700 123.657 119.914 0.072 0.000 2.448 158 V HA 0.331 4.455 4.120 0.006 0.000 0.295 158 V C -0.155 175.999 176.094 0.101 0.000 1.025 158 V CA -0.632 61.702 62.300 0.058 0.000 0.859 158 V CB 1.266 33.115 31.823 0.044 0.000 0.988 158 V HN 0.579 nan 8.190 nan 0.000 0.431 159 K N 4.695 125.131 120.400 0.059 0.000 2.477 159 K HA 0.664 4.988 4.320 0.006 0.000 0.255 159 K C -1.421 175.222 176.600 0.072 0.000 0.952 159 K CA -0.903 55.437 56.287 0.089 0.000 0.826 159 K CB 2.918 35.451 32.500 0.055 0.000 1.331 159 K HN 0.417 nan 8.250 nan 0.000 0.437 160 L N 1.812 123.111 121.223 0.127 0.000 2.326 160 L HA 0.548 4.891 4.340 0.006 0.000 0.278 160 L C 0.102 177.141 176.870 0.283 0.000 1.092 160 L CA -0.388 54.526 54.840 0.124 0.000 0.810 160 L CB 1.208 43.352 42.059 0.140 0.000 1.153 160 L HN 0.760 nan 8.230 nan 0.000 0.439 161 A N 1.620 124.572 122.820 0.221 0.000 2.437 161 A HA 0.627 4.951 4.320 0.006 0.000 0.292 161 A C -0.990 176.740 177.584 0.243 0.000 1.173 161 A CA -0.488 51.717 52.037 0.281 0.000 0.785 161 A CB 1.133 20.203 19.000 0.116 0.000 1.351 161 A HN 0.763 nan 8.150 nan 0.000 0.431 162 D N -0.815 119.732 120.400 0.244 0.000 3.729 162 D HA -0.135 4.509 4.640 0.006 0.000 0.242 162 D C -0.587 175.627 176.300 -0.143 0.000 1.091 162 D CA 0.945 54.998 54.000 0.089 0.000 1.096 162 D CB -1.005 39.790 40.800 -0.009 0.000 0.901 162 D HN 0.488 nan 8.370 nan 0.000 0.416 163 F N -0.104 119.761 119.950 -0.142 0.000 2.660 163 F HA 0.233 4.763 4.527 0.006 0.000 0.297 163 F C 2.318 178.057 175.800 -0.101 0.000 1.132 163 F CA 0.059 57.929 58.000 -0.218 0.000 1.372 163 F CB 0.558 39.464 39.000 -0.156 0.000 1.003 163 F HN 0.381 nan 8.300 nan 0.000 0.524 164 G N 0.361 109.190 108.800 0.048 0.000 2.485 164 G HA2 -0.226 3.738 3.960 0.006 0.000 0.221 164 G HA3 -0.226 3.738 3.960 0.006 0.000 0.221 164 G C 1.313 176.278 174.900 0.107 0.000 1.115 164 G CA 1.612 46.784 45.100 0.120 0.000 0.751 164 G HN 0.375 nan 8.290 nan 0.000 0.567 165 V N -3.278 116.624 119.914 -0.019 0.000 3.253 165 V HA 0.756 4.879 4.120 0.006 0.000 0.320 165 V C 0.947 177.039 176.094 -0.004 0.000 1.442 165 V CA -0.521 61.780 62.300 0.003 0.000 1.097 165 V CB -0.312 31.483 31.823 -0.046 0.000 1.008 165 V HN 0.390 nan 8.190 nan 0.000 0.463 166 A N 0.976 123.785 122.820 -0.018 0.000 2.511 166 A HA 0.643 4.967 4.320 0.006 0.000 0.242 166 A C 0.807 178.438 177.584 0.078 0.000 1.069 166 A CA 0.824 52.871 52.037 0.017 0.000 0.763 166 A CB -0.072 19.027 19.000 0.166 0.000 1.001 166 A HN 0.942 nan 8.150 nan 0.000 0.498 167 G N -0.121 108.733 108.800 0.091 0.000 2.552 167 G HA2 0.549 4.513 3.960 0.006 0.000 0.324 167 G HA3 0.549 4.513 3.960 0.006 0.000 0.324 167 G C -0.721 174.224 174.900 0.074 0.000 1.217 167 G CA -0.456 44.690 45.100 0.077 0.000 0.989 167 G HN 0.864 nan 8.290 nan 0.000 0.490 168 Q N -0.619 119.204 119.800 0.039 0.000 2.263 168 Q HA 0.567 4.911 4.340 0.006 0.000 0.266 168 Q C -1.047 174.954 176.000 0.000 0.000 1.002 168 Q CA -0.422 55.398 55.803 0.027 0.000 0.790 168 Q CB 1.629 30.379 28.738 0.020 0.000 1.272 168 Q HN 0.470 nan 8.270 nan 0.000 0.435 180 V N 2.103 121.879 119.914 -0.231 0.000 3.078 180 V HA 1.121 5.244 4.120 0.006 0.000 0.311 180 V C -0.006 175.911 176.094 -0.294 0.000 1.138 180 V CA -0.428 61.752 62.300 -0.200 0.000 1.007 180 V CB 1.047 32.855 31.823 -0.025 0.000 1.045 180 V HN 1.701 nan 8.190 nan 0.000 0.432 181 G N 0.968 109.637 108.800 -0.218 0.000 2.343 181 G HA2 0.335 4.299 3.960 0.006 0.000 0.465 181 G HA3 0.335 4.299 3.960 0.006 0.000 0.465 181 G C -0.668 174.156 174.900 -0.127 0.000 1.282 181 G CA -0.274 44.726 45.100 -0.167 0.000 0.996 181 G HN 1.291 nan 8.290 nan 0.000 0.521 182 T N 3.344 117.890 114.554 -0.014 0.000 2.758 182 T HA 0.594 4.948 4.350 0.006 0.000 0.285 182 T C -0.619 174.183 174.700 0.171 0.000 0.981 182 T CA -0.480 61.681 62.100 0.100 0.000 0.965 182 T CB 2.234 71.229 68.868 0.211 0.000 0.927 182 T HN 0.535 nan 8.240 nan 0.000 0.448 183 P HA -0.277 nan 4.420 nan 0.000 0.221 183 P C 1.211 178.419 177.300 -0.154 0.000 1.160 183 P CA 1.891 64.868 63.100 -0.206 0.000 0.933 183 P CB -0.097 31.342 31.700 -0.435 0.000 0.793 184 F N -2.178 117.791 119.950 0.031 0.000 2.250 184 F HA -0.096 4.434 4.527 0.005 0.000 0.301 184 F C 2.534 178.187 175.800 -0.246 0.000 1.077 184 F CA 0.798 58.650 58.000 -0.247 0.000 1.348 184 F CB -0.968 37.592 39.000 -0.734 0.000 1.040 184 F HN 0.033 nan 8.300 nan 0.000 0.509 185 W N -0.693 120.721 121.300 0.190 0.000 3.220 185 W HA 0.285 4.948 4.660 0.005 0.000 0.328 185 W C 0.267 176.883 176.519 0.162 0.000 1.205 185 W CA -0.261 57.183 57.345 0.164 0.000 1.773 185 W CB -0.273 29.238 29.460 0.085 0.000 1.086 185 W HN -0.074 nan 8.180 nan 0.000 0.622 186 M N 0.741 120.466 119.600 0.209 0.000 2.217 186 M HA 0.318 4.802 4.480 0.006 0.000 0.354 186 M C 0.702 176.868 176.300 -0.223 0.000 1.225 186 M CA -0.038 55.244 55.300 -0.031 0.000 1.137 186 M CB 0.924 33.407 32.600 -0.195 0.000 1.576 186 M HN -0.244 nan 8.290 nan 0.000 0.461 187 A N 5.135 127.675 122.820 -0.467 0.000 2.386 187 A HA 0.354 4.677 4.320 0.006 0.000 0.248 187 A C -1.533 175.554 177.584 -0.828 0.000 1.082 187 A CA -1.330 50.056 52.037 -1.086 0.000 0.789 187 A CB -0.353 18.260 19.000 -0.644 0.000 1.025 187 A HN 0.664 nan 8.150 nan 0.000 0.490 188 P HA -0.241 nan 4.420 nan 0.000 0.216 188 P C 1.075 178.181 177.300 -0.324 0.000 1.153 188 P CA 1.801 64.578 63.100 -0.538 0.000 0.858 188 P CB -0.002 31.379 31.700 -0.531 0.000 0.789 189 E N 0.244 120.255 120.200 -0.316 0.000 2.204 189 E HA -0.073 4.280 4.350 0.006 0.000 0.194 189 E C 1.926 178.451 176.600 -0.126 0.000 0.989 189 E CA 0.953 57.257 56.400 -0.159 0.000 0.824 189 E CB -1.308 28.332 29.700 -0.100 0.000 0.756 189 E HN 0.111 nan 8.360 nan 0.000 0.477 190 V N 1.562 121.291 119.914 -0.310 0.000 2.379 190 V HA -0.168 3.956 4.120 0.006 0.000 0.245 190 V C 2.551 178.581 176.094 -0.108 0.000 1.044 190 V CA 1.327 63.401 62.300 -0.377 0.000 1.036 190 V CB -0.384 31.053 31.823 -0.643 0.000 0.664 190 V HN 0.161 nan 8.190 nan 0.000 0.453 191 I N -0.275 120.228 120.570 -0.112 0.000 2.315 191 I HA -0.158 4.016 4.170 0.006 0.000 0.248 191 I C 2.181 178.424 176.117 0.211 0.000 1.117 191 I CA 1.175 62.560 61.300 0.143 0.000 1.404 191 I CB -0.272 37.761 38.000 0.055 0.000 1.071 191 I HN 0.181 nan 8.210 nan 0.000 0.419 192 K N 0.845 121.284 120.400 0.064 0.000 2.525 192 K HA 0.025 4.349 4.320 0.006 0.000 0.192 192 K C 0.379 177.024 176.600 0.076 0.000 1.029 192 K CA 0.285 56.601 56.287 0.048 0.000 1.029 192 K CB -0.252 32.247 32.500 -0.002 0.000 0.814 192 K HN 0.426 nan 8.250 nan 0.000 0.503 193 Q N 0.305 120.190 119.800 0.141 0.000 2.487 193 Q HA -0.150 4.194 4.340 0.006 0.000 0.279 193 Q C -0.551 175.519 176.000 0.117 0.000 1.228 193 Q CA 0.332 56.235 55.803 0.168 0.000 0.873 193 Q CB -1.963 26.858 28.738 0.137 0.000 1.260 193 Q HN 0.149 nan 8.270 nan 0.000 0.471 194 S N -0.187 115.579 115.700 0.110 0.000 2.661 194 S HA 0.588 5.062 4.470 0.006 0.000 0.265 194 S C 0.439 175.100 174.600 0.102 0.000 1.225 194 S CA -0.273 57.970 58.200 0.071 0.000 0.986 194 S CB 0.981 64.203 63.200 0.037 0.000 1.008 194 S HN 0.481 nan 8.310 nan 0.000 0.565 195 A N 0.976 123.818 122.820 0.037 0.000 2.450 195 A HA 0.542 4.866 4.320 0.006 0.000 0.255 195 A C -0.539 177.084 177.584 0.065 0.000 1.096 195 A CA -0.160 51.868 52.037 -0.015 0.000 0.778 195 A CB -0.679 18.301 19.000 -0.033 0.000 1.031 195 A HN 0.756 nan 8.150 nan 0.000 0.494 196 Y N 0.532 120.810 120.300 -0.037 0.000 2.615 196 Y HA 0.783 5.337 4.550 0.006 0.000 0.341 196 Y C -0.570 175.303 175.900 -0.044 0.000 1.089 196 Y CA -1.206 56.867 58.100 -0.046 0.000 1.049 196 Y CB 1.310 39.737 38.460 -0.054 0.000 1.296 196 Y HN 0.669 nan 8.280 nan 0.000 0.470 197 D N -0.977 119.568 120.400 0.243 0.000 3.225 197 D HA 0.190 4.834 4.640 0.006 0.000 0.294 197 D C 0.855 177.195 176.300 0.068 0.000 1.306 197 D CA 0.096 54.157 54.000 0.101 0.000 1.019 197 D CB 0.038 40.836 40.800 -0.004 0.000 1.344 197 D HN 0.581 nan 8.370 nan 0.000 0.615 198 S N -0.887 114.742 115.700 -0.117 0.000 2.440 198 S HA -0.192 4.282 4.470 0.006 0.000 0.240 198 S C 1.401 175.866 174.600 -0.225 0.000 1.014 198 S CA 0.740 58.699 58.200 -0.403 0.000 0.980 198 S CB -0.512 62.139 63.200 -0.914 0.000 0.775 198 S HN 0.357 nan 8.310 nan 0.000 0.499 199 K N 1.623 121.979 120.400 -0.073 0.000 2.283 199 K HA 0.215 4.539 4.320 0.006 0.000 0.202 199 K C 2.294 178.929 176.600 0.058 0.000 1.048 199 K CA 1.008 57.302 56.287 0.012 0.000 0.948 199 K CB -0.943 31.575 32.500 0.030 0.000 0.742 199 K HN 0.560 nan 8.250 nan 0.000 0.458 200 A N 1.631 124.467 122.820 0.027 0.000 1.969 200 A HA -0.166 4.157 4.320 0.006 0.000 0.218 200 A C 1.694 179.329 177.584 0.084 0.000 1.169 200 A CA 1.608 53.637 52.037 -0.014 0.000 0.635 200 A CB -0.226 18.644 19.000 -0.217 0.000 0.810 200 A HN 0.147 nan 8.150 nan 0.000 0.445 201 D N -0.041 120.428 120.400 0.115 0.000 2.178 201 D HA -0.097 4.546 4.640 0.006 0.000 0.202 201 D C 1.809 178.214 176.300 0.175 0.000 0.974 201 D CA 0.757 54.863 54.000 0.177 0.000 0.841 201 D CB -0.141 40.854 40.800 0.325 0.000 0.953 201 D HN 0.331 nan 8.370 nan 0.000 0.478 202 I N 0.295 120.967 120.570 0.171 0.000 2.252 202 I HA -0.204 3.969 4.170 0.006 0.000 0.245 202 I C 2.357 178.539 176.117 0.108 0.000 1.102 202 I CA 0.647 62.016 61.300 0.115 0.000 1.385 202 I CB -1.162 36.889 38.000 0.085 0.000 1.064 202 I HN 0.278 nan 8.210 nan 0.000 0.414 203 W N 2.326 123.617 121.300 -0.016 0.000 2.354 203 W HA -0.216 4.448 4.660 0.006 0.000 0.315 203 W C 2.503 179.027 176.519 0.007 0.000 1.206 203 W CA 1.853 59.184 57.345 -0.023 0.000 1.290 203 W CB -0.510 28.928 29.460 -0.035 0.000 1.152 203 W HN 0.091 nan 8.180 nan 0.000 0.489 204 S N 1.481 117.390 115.700 0.348 0.000 2.400 204 S HA -0.247 4.227 4.470 0.006 0.000 0.232 204 S C 1.728 176.412 174.600 0.141 0.000 1.025 204 S CA 1.565 59.932 58.200 0.279 0.000 0.993 204 S CB -0.826 62.512 63.200 0.230 0.000 0.808 204 S HN 0.287 nan 8.310 nan 0.000 0.478 205 L N 2.118 123.387 121.223 0.076 0.000 2.046 205 L HA 0.004 4.347 4.340 0.006 0.000 0.208 205 L C 2.267 179.151 176.870 0.023 0.000 1.077 205 L CA 1.996 56.868 54.840 0.055 0.000 0.747 205 L CB -1.278 40.819 42.059 0.062 0.000 0.896 205 L HN 0.296 nan 8.230 nan 0.000 0.432 206 G N -0.176 108.561 108.800 -0.106 0.000 2.418 206 G HA2 -0.211 3.752 3.960 0.006 0.000 0.217 206 G HA3 -0.211 3.752 3.960 0.006 0.000 0.217 206 G C 1.511 176.276 174.900 -0.224 0.000 1.158 206 G CA 0.901 45.878 45.100 -0.206 0.000 0.771 206 G HN 0.368 nan 8.290 nan 0.000 0.545 207 I N 1.562 121.988 120.570 -0.240 0.000 2.286 207 I HA -0.109 4.064 4.170 0.006 0.000 0.248 207 I C 2.832 178.940 176.117 -0.016 0.000 1.115 207 I CA 1.403 62.592 61.300 -0.184 0.000 1.392 207 I CB -1.522 36.407 38.000 -0.118 0.000 1.065 207 I HN 0.103 nan 8.210 nan 0.000 0.418 208 T N 1.311 115.947 114.554 0.136 0.000 2.867 208 T HA -0.066 4.287 4.350 0.006 0.000 0.268 208 T C 2.054 176.764 174.700 0.017 0.000 1.057 208 T CA 1.321 63.512 62.100 0.152 0.000 1.136 208 T CB -0.185 68.745 68.868 0.103 0.000 0.874 208 T HN 0.447 nan 8.240 nan 0.000 0.466 209 A N 1.216 124.021 122.820 -0.024 0.000 1.898 209 A HA 0.012 4.336 4.320 0.006 0.000 0.216 209 A C 2.257 179.730 177.584 -0.185 0.000 1.181 209 A CA 1.056 53.037 52.037 -0.094 0.000 0.620 209 A CB -0.708 18.274 19.000 -0.029 0.000 0.819 209 A HN 0.512 nan 8.150 nan 0.000 0.442 210 I N -0.591 119.861 120.570 -0.198 0.000 2.226 210 I HA -0.265 3.908 4.170 0.006 0.000 0.245 210 I C 2.585 178.577 176.117 -0.208 0.000 1.100 210 I CA 1.804 62.950 61.300 -0.257 0.000 1.374 210 I CB -0.310 37.530 38.000 -0.266 0.000 1.057 210 I HN 0.545 nan 8.210 nan 0.000 0.413 211 E N 1.354 121.481 120.200 -0.123 0.000 2.077 211 E HA -0.221 4.132 4.350 0.006 0.000 0.193 211 E C 2.342 178.900 176.600 -0.071 0.000 0.989 211 E CA 1.165 57.529 56.400 -0.059 0.000 0.800 211 E CB -0.017 29.746 29.700 0.105 0.000 0.746 211 E HN 0.470 nan 8.360 nan 0.000 0.452 212 L N 0.082 121.257 121.223 -0.080 0.000 2.201 212 L HA -0.100 4.244 4.340 0.006 0.000 0.212 212 L C 2.487 179.291 176.870 -0.110 0.000 1.105 212 L CA 0.891 55.679 54.840 -0.086 0.000 0.775 212 L CB -0.249 41.761 42.059 -0.082 0.000 0.913 212 L HN 0.200 nan 8.230 nan 0.000 0.440 213 A N -0.256 122.450 122.820 -0.191 0.000 1.943 213 A HA -0.015 4.309 4.320 0.006 0.000 0.213 213 A C 2.305 179.818 177.584 -0.120 0.000 1.181 213 A CA 0.715 52.604 52.037 -0.246 0.000 0.653 213 A CB -0.056 18.537 19.000 -0.679 0.000 0.833 213 A HN 0.292 nan 8.150 nan 0.000 0.451 214 R N -2.512 117.904 120.500 -0.140 0.000 2.316 214 R HA 0.278 4.621 4.340 0.006 0.000 0.201 214 R C 1.290 177.554 176.300 -0.059 0.000 0.888 214 R CA 0.678 56.741 56.100 -0.060 0.000 1.041 214 R CB 0.527 30.763 30.300 -0.106 0.000 1.115 214 R HN 0.616 nan 8.270 nan 0.000 0.559 215 G N 0.635 109.390 108.800 -0.076 0.000 2.232 215 G HA2 -0.186 3.777 3.960 0.006 0.000 0.226 215 G HA3 -0.186 3.777 3.960 0.006 0.000 0.226 215 G C -0.087 174.770 174.900 -0.071 0.000 0.996 215 G CA -0.177 44.883 45.100 -0.067 0.000 0.626 215 G HN 0.243 nan 8.290 nan 0.000 0.509 216 E N 0.413 120.549 120.200 -0.105 0.000 2.413 216 E HA 0.456 4.809 4.350 0.006 0.000 0.277 216 E C -2.945 173.514 176.600 -0.235 0.000 0.958 216 E CA -1.526 54.781 56.400 -0.154 0.000 0.779 216 E CB 3.108 32.694 29.700 -0.189 0.000 1.278 216 E HN 0.192 nan 8.360 nan 0.000 0.456 217 P HA 0.344 nan 4.420 nan 0.000 0.278 217 P C -2.633 174.394 177.300 -0.454 0.000 1.266 217 P CA -1.771 61.022 63.100 -0.511 0.000 0.807 217 P CB -0.201 30.895 31.700 -1.007 0.000 1.094 218 P HA -0.009 nan 4.420 nan 0.000 0.267 218 P C -0.003 177.089 177.300 -0.347 0.000 1.200 218 P CA 0.898 63.724 63.100 -0.457 0.000 0.772 218 P CB -0.307 31.046 31.700 -0.578 0.000 0.855 219 H N -0.421 118.583 119.070 -0.110 0.000 3.109 219 H HA -0.149 4.411 4.556 0.006 0.000 0.245 219 H C 1.327 176.601 175.328 -0.091 0.000 1.187 219 H CA 1.102 57.136 56.048 -0.022 0.000 1.136 219 H CB -2.187 27.634 29.762 0.099 0.000 1.243 219 H HN 0.546 nan 8.280 nan 0.000 0.328 220 S N -0.006 115.521 115.700 -0.287 0.000 2.440 220 S HA -0.121 4.352 4.470 0.006 0.000 0.238 220 S C 1.460 175.877 174.600 -0.304 0.000 1.010 220 S CA 1.346 59.172 58.200 -0.624 0.000 0.972 220 S CB 0.235 63.121 63.200 -0.523 0.000 0.774 220 S HN 0.299 nan 8.310 nan 0.000 0.501 221 E N 0.815 120.953 120.200 -0.104 0.000 2.463 221 E HA 0.381 4.735 4.350 0.006 0.000 0.193 221 E C 0.153 176.785 176.600 0.054 0.000 1.041 221 E CA -0.053 56.331 56.400 -0.027 0.000 0.879 221 E CB 0.020 29.708 29.700 -0.020 0.000 0.997 221 E HN 0.606 nan 8.360 nan 0.000 0.478 222 L N 0.100 121.397 121.223 0.123 0.000 2.352 222 L HA 0.337 4.681 4.340 0.006 0.000 0.269 222 L C 0.554 177.539 176.870 0.191 0.000 1.034 222 L CA -1.116 53.814 54.840 0.150 0.000 0.806 222 L CB 0.806 42.934 42.059 0.115 0.000 1.244 222 L HN 0.002 nan 8.230 nan 0.000 0.447 223 H N 2.980 122.098 119.070 0.080 0.000 2.886 223 H HA 0.050 4.609 4.556 0.005 0.000 0.329 223 H C -1.653 173.672 175.328 -0.005 0.000 1.044 223 H CA -0.874 55.212 56.048 0.063 0.000 1.456 223 H CB 1.106 30.892 29.762 0.040 0.000 1.464 223 H HN 0.247 nan 8.280 nan 0.000 0.573 224 P HA -0.245 nan 4.420 nan 0.000 0.220 224 P C 1.462 178.721 177.300 -0.069 0.000 1.144 224 P CA 1.363 64.279 63.100 -0.307 0.000 0.800 224 P CB 0.101 31.576 31.700 -0.375 0.000 0.772 225 M N -0.841 118.953 119.600 0.323 0.000 2.254 225 M HA -0.099 4.385 4.480 0.006 0.000 0.265 225 M C 1.982 178.320 176.300 0.063 0.000 1.066 225 M CA 1.685 57.106 55.300 0.202 0.000 1.123 225 M CB -0.154 32.563 32.600 0.195 0.000 1.388 225 M HN -0.193 nan 8.290 nan 0.000 0.425 226 K N -0.572 119.828 120.400 0.001 0.000 2.057 226 K HA -0.104 4.220 4.320 0.006 0.000 0.206 226 K C 1.695 177.837 176.600 -0.762 0.000 1.050 226 K CA 1.425 57.494 56.287 -0.363 0.000 0.935 226 K CB -0.244 32.132 32.500 -0.206 0.000 0.715 226 K HN 0.207 nan 8.250 nan 0.000 0.439 227 V N 2.158 121.811 119.914 -0.434 0.000 2.380 227 V HA -0.273 3.851 4.120 0.006 0.000 0.251 227 V C 2.176 178.039 176.094 -0.385 0.000 1.063 227 V CA 1.641 63.665 62.300 -0.460 0.000 1.055 227 V CB -0.525 31.051 31.823 -0.412 0.000 0.657 227 V HN 0.327 nan 8.190 nan 0.000 0.455 228 L N -0.413 120.666 121.223 -0.241 0.000 2.187 228 L HA -0.188 4.156 4.340 0.006 0.000 0.213 228 L C 2.319 179.174 176.870 -0.024 0.000 1.100 228 L CA 1.891 56.686 54.840 -0.075 0.000 0.765 228 L CB -0.458 41.623 42.059 0.038 0.000 0.904 228 L HN 0.632 nan 8.230 nan 0.000 0.437 229 F N -2.881 117.035 119.950 -0.056 0.000 2.678 229 F HA 0.180 4.710 4.527 0.006 0.000 0.291 229 F C 1.825 177.588 175.800 -0.062 0.000 1.123 229 F CA 0.009 57.978 58.000 -0.052 0.000 1.395 229 F CB -0.726 38.247 39.000 -0.046 0.000 1.121 229 F HN -0.211 nan 8.300 nan 0.000 0.592 230 L N 0.608 121.508 121.223 -0.538 0.000 2.109 230 L HA -0.081 4.262 4.340 0.006 0.000 0.207 230 L C 2.460 179.251 176.870 -0.133 0.000 1.086 230 L CA 1.157 55.785 54.840 -0.353 0.000 0.760 230 L CB -0.566 41.092 42.059 -0.669 0.000 0.910 230 L HN 0.166 nan 8.230 nan 0.000 0.437 231 I N -0.071 120.418 120.570 -0.134 0.000 2.179 231 I HA -0.205 3.969 4.170 0.006 0.000 0.242 231 I C -0.330 175.774 176.117 -0.022 0.000 1.088 231 I CA 1.480 62.775 61.300 -0.008 0.000 1.357 231 I CB -1.259 36.723 38.000 -0.029 0.000 1.051 231 I HN 0.201 nan 8.210 nan 0.000 0.409 232 P HA -0.145 nan 4.420 nan 0.000 0.220 232 P C 1.485 178.792 177.300 0.011 0.000 1.152 232 P CA 1.254 64.332 63.100 -0.036 0.000 0.812 232 P CB -0.002 31.685 31.700 -0.023 0.000 0.792 233 K N -0.941 119.489 120.400 0.050 0.000 2.116 233 K HA -0.013 4.311 4.320 0.006 0.000 0.203 233 K C 0.377 177.022 176.600 0.076 0.000 1.052 233 K CA 0.736 57.067 56.287 0.073 0.000 0.952 233 K CB -0.087 32.492 32.500 0.131 0.000 0.729 233 K HN 0.065 nan 8.250 nan 0.000 0.446 234 N N 1.560 120.311 118.700 0.086 0.000 2.483 234 N HA 0.057 4.800 4.740 0.006 0.000 0.269 234 N C -0.473 175.105 175.510 0.112 0.000 1.209 234 N CA -0.358 52.753 53.050 0.102 0.000 0.969 234 N CB 0.446 39.011 38.487 0.131 0.000 1.173 234 N HN 0.087 nan 8.380 nan 0.000 0.475 235 N N 1.242 120.002 118.700 0.100 0.000 2.381 235 N HA 0.144 4.888 4.740 0.006 0.000 0.241 235 N C -2.204 173.389 175.510 0.138 0.000 1.279 235 N CA -0.554 52.557 53.050 0.102 0.000 0.896 235 N CB -0.192 38.338 38.487 0.071 0.000 1.118 235 N HN 0.377 nan 8.380 nan 0.000 0.438 236 P HA 0.222 nan 4.420 nan 0.000 0.272 236 P C -2.465 174.849 177.300 0.023 0.000 1.230 236 P CA -0.792 62.417 63.100 0.182 0.000 0.788 236 P CB -0.439 31.348 31.700 0.146 0.000 0.949 237 P HA 0.178 nan 4.420 nan 0.000 0.272 237 P C -0.166 177.031 177.300 -0.172 0.000 1.230 237 P CA 0.203 63.215 63.100 -0.147 0.000 0.788 237 P CB 0.179 31.733 31.700 -0.244 0.000 0.949 238 T N -1.310 113.155 114.554 -0.147 0.000 2.916 238 T HA 0.534 4.888 4.350 0.006 0.000 0.292 238 T C -0.634 173.973 174.700 -0.154 0.000 1.064 238 T CA -0.994 61.022 62.100 -0.139 0.000 1.011 238 T CB 0.837 69.654 68.868 -0.086 0.000 1.152 238 T HN 0.205 nan 8.240 nan 0.000 0.510 239 L N 1.502 122.630 121.223 -0.159 0.000 2.315 239 L HA 0.462 4.805 4.340 0.006 0.000 0.283 239 L C -0.233 176.594 176.870 -0.072 0.000 1.089 239 L CA 0.108 54.838 54.840 -0.184 0.000 0.833 239 L CB -0.170 41.722 42.059 -0.279 0.000 1.170 239 L HN 0.727 nan 8.230 nan 0.000 0.442 240 E N 4.012 124.192 120.200 -0.034 0.000 2.166 240 E HA 0.773 5.127 4.350 0.006 0.000 0.275 240 E C -0.045 176.662 176.600 0.179 0.000 0.941 240 E CA -0.298 56.130 56.400 0.046 0.000 0.784 240 E CB 1.511 31.211 29.700 0.001 0.000 1.115 240 E HN 0.939 nan 8.360 nan 0.000 0.399 241 G N 2.390 111.285 108.800 0.158 0.000 2.359 241 G HA2 -0.154 3.810 3.960 0.006 0.000 0.303 241 G HA3 -0.154 3.810 3.960 0.006 0.000 0.303 241 G C -1.182 173.667 174.900 -0.085 0.000 1.293 241 G CA -1.116 44.023 45.100 0.065 0.000 0.964 241 G HN 0.443 nan 8.290 nan 0.000 0.531 242 N N 0.480 118.950 118.700 -0.384 0.000 2.968 242 N HA 0.506 5.249 4.740 0.006 0.000 0.271 242 N C -0.918 174.256 175.510 -0.560 0.000 1.174 242 N CA -0.019 52.824 53.050 -0.346 0.000 1.096 242 N CB -0.624 37.703 38.487 -0.268 0.000 1.403 242 N HN 0.437 nan 8.380 nan 0.000 0.522 243 Y N -0.622 119.648 120.300 -0.050 0.000 2.587 243 Y HA 0.371 4.925 4.550 0.006 0.000 0.337 243 Y C 1.007 176.880 175.900 -0.045 0.000 1.065 243 Y CA -1.204 56.861 58.100 -0.060 0.000 1.126 243 Y CB 1.089 39.487 38.460 -0.103 0.000 1.279 243 Y HN 0.219 nan 8.280 nan 0.000 0.489 244 S N 0.439 116.221 115.700 0.137 0.000 2.573 244 S HA 0.059 4.533 4.470 0.006 0.000 0.277 244 S C 1.090 175.733 174.600 0.071 0.000 1.346 244 S CA -0.520 57.737 58.200 0.095 0.000 1.034 244 S CB 1.098 64.384 63.200 0.142 0.000 0.879 244 S HN 0.875 nan 8.310 nan 0.000 0.528 245 K N 1.819 122.261 120.400 0.069 0.000 2.097 245 K HA -0.029 4.295 4.320 0.006 0.000 0.206 245 K C -1.019 175.635 176.600 0.089 0.000 1.049 245 K CA 1.333 57.657 56.287 0.061 0.000 0.933 245 K CB -1.186 31.345 32.500 0.052 0.000 0.717 245 K HN 0.496 nan 8.250 nan 0.000 0.442 246 P HA -0.165 nan 4.420 nan 0.000 0.217 246 P C 1.165 178.562 177.300 0.162 0.000 1.150 246 P CA 0.849 64.114 63.100 0.274 0.000 0.832 246 P CB 0.057 31.983 31.700 0.376 0.000 0.787 247 L N 0.113 121.232 121.223 -0.174 0.000 2.027 247 L HA -0.113 4.231 4.340 0.006 0.000 0.206 247 L C 1.926 178.599 176.870 -0.328 0.000 1.074 247 L CA 2.009 56.389 54.840 -0.767 0.000 0.745 247 L CB -1.139 40.364 42.059 -0.927 0.000 0.898 247 L HN -0.200 nan 8.230 nan 0.000 0.433 248 K N -0.426 119.886 120.400 -0.148 0.000 2.097 248 K HA -0.176 4.147 4.320 0.006 0.000 0.206 248 K C 1.962 178.531 176.600 -0.051 0.000 1.049 248 K CA 1.827 58.055 56.287 -0.097 0.000 0.933 248 K CB -0.159 32.321 32.500 -0.033 0.000 0.717 248 K HN 0.490 nan 8.250 nan 0.000 0.442 249 E N -0.052 120.165 120.200 0.028 0.000 2.150 249 E HA -0.166 4.187 4.350 0.006 0.000 0.193 249 E C 1.775 178.404 176.600 0.049 0.000 0.985 249 E CA 0.714 57.163 56.400 0.082 0.000 0.814 249 E CB -0.107 29.702 29.700 0.181 0.000 0.752 249 E HN 0.229 nan 8.360 nan 0.000 0.466 250 F N 1.348 121.168 119.950 -0.217 0.000 2.102 250 F HA -0.231 4.300 4.527 0.006 0.000 0.298 250 F C 2.109 177.711 175.800 -0.329 0.000 1.105 250 F CA 1.091 58.775 58.000 -0.526 0.000 1.239 250 F CB -0.246 38.403 39.000 -0.586 0.000 0.991 250 F HN -0.217 nan 8.300 nan 0.000 0.474 251 V N 0.697 120.583 119.914 -0.045 0.000 2.287 251 V HA -0.325 3.799 4.120 0.006 0.000 0.248 251 V C 2.300 178.256 176.094 -0.229 0.000 1.053 251 V CA 2.420 64.628 62.300 -0.153 0.000 1.027 251 V CB -0.735 30.983 31.823 -0.175 0.000 0.646 251 V HN 0.371 nan 8.190 nan 0.000 0.447 252 E N -0.011 120.091 120.200 -0.164 0.000 2.110 252 E HA -0.202 4.152 4.350 0.006 0.000 0.193 252 E C 2.318 178.836 176.600 -0.136 0.000 0.988 252 E CA 1.217 57.536 56.400 -0.135 0.000 0.804 252 E CB -0.303 29.355 29.700 -0.070 0.000 0.745 252 E HN 0.620 nan 8.360 nan 0.000 0.458 253 A N 0.820 123.538 122.820 -0.171 0.000 1.877 253 A HA -0.206 4.117 4.320 0.006 0.000 0.216 253 A C 2.431 179.904 177.584 -0.184 0.000 1.186 253 A CA 1.310 53.252 52.037 -0.160 0.000 0.620 253 A CB -0.814 18.054 19.000 -0.221 0.000 0.822 253 A HN 0.357 nan 8.150 nan 0.000 0.443 254 C N -0.894 118.217 119.300 -0.316 0.000 2.457 254 C HA 0.125 4.589 4.460 0.006 0.000 0.278 254 C C 1.424 176.287 174.990 -0.212 0.000 1.309 254 C CA 0.120 58.978 59.018 -0.267 0.000 1.735 254 C CB -1.223 26.304 27.740 -0.356 0.000 1.992 254 C HN 0.492 nan 8.230 nan 0.000 0.493 255 L N 2.291 123.318 121.223 -0.327 0.000 2.598 255 L HA 0.253 4.597 4.340 0.006 0.000 0.241 255 L C 0.038 176.853 176.870 -0.091 0.000 1.244 255 L CA 0.123 54.647 54.840 -0.528 0.000 1.198 255 L CB -0.896 40.712 42.059 -0.751 0.000 1.448 255 L HN 0.421 nan 8.230 nan 0.000 0.406 256 N N 1.195 119.989 118.700 0.157 0.000 2.399 256 N HA 0.173 4.916 4.740 0.006 0.000 0.295 256 N C 0.675 176.408 175.510 0.372 0.000 1.048 256 N CA -0.495 52.702 53.050 0.245 0.000 0.886 256 N CB 1.727 40.358 38.487 0.239 0.000 1.185 256 N HN 0.164 nan 8.380 nan 0.000 0.487 257 K N 0.861 121.427 120.400 0.277 0.000 2.211 257 K HA -0.113 4.211 4.320 0.006 0.000 0.203 257 K C 0.088 176.688 176.600 0.001 0.000 1.050 257 K CA 0.833 57.203 56.287 0.140 0.000 0.945 257 K CB -0.077 32.462 32.500 0.065 0.000 0.732 257 K HN 0.557 nan 8.250 nan 0.000 0.451 258 E N 1.739 121.911 120.200 -0.047 0.000 2.105 258 E HA 0.080 4.434 4.350 0.006 0.000 0.285 258 E C -2.109 174.432 176.600 -0.098 0.000 1.055 258 E CA -2.555 53.709 56.400 -0.226 0.000 0.843 258 E CB 1.341 30.626 29.700 -0.693 0.000 1.067 258 E HN -0.159 nan 8.360 nan 0.000 0.398 259 P HA -0.182 nan 4.420 nan 0.000 0.218 259 P C 0.981 178.304 177.300 0.039 0.000 1.148 259 P CA 1.493 64.600 63.100 0.011 0.000 0.822 259 P CB 0.100 31.796 31.700 -0.007 0.000 0.784 260 S N -2.131 113.565 115.700 -0.005 0.000 2.481 260 S HA -0.068 4.405 4.470 0.006 0.000 0.231 260 S C 1.514 176.282 174.600 0.281 0.000 0.996 260 S CA 0.653 58.904 58.200 0.085 0.000 0.942 260 S CB -1.233 61.996 63.200 0.049 0.000 0.768 260 S HN -0.078 nan 8.310 nan 0.000 0.520 261 F N 2.038 122.003 119.950 0.025 0.000 2.789 261 F HA 0.412 4.942 4.527 0.006 0.000 0.300 261 F C 1.262 177.072 175.800 0.016 0.000 1.132 261 F CA -0.828 57.185 58.000 0.021 0.000 1.404 261 F CB -0.555 38.461 39.000 0.026 0.000 1.114 261 F HN 0.110 nan 8.300 nan 0.000 0.584 262 R N 0.870 121.492 120.500 0.203 0.000 2.441 262 R HA 0.261 4.605 4.340 0.006 0.000 0.284 262 R C -2.319 174.019 176.300 0.065 0.000 1.070 262 R CA -1.556 54.605 56.100 0.102 0.000 1.047 262 R CB -0.016 30.341 30.300 0.096 0.000 1.016 262 R HN -0.100 nan 8.270 nan 0.000 0.477 263 P HA 0.022 nan 4.420 nan 0.000 0.274 263 P C -0.277 177.042 177.300 0.031 0.000 1.256 263 P CA -0.405 62.707 63.100 0.020 0.000 0.795 263 P CB 0.517 32.213 31.700 -0.007 0.000 1.038 264 T N -2.919 111.665 114.554 0.049 0.000 2.816 264 T HA 0.415 4.769 4.350 0.006 0.000 0.282 264 T C 1.331 176.080 174.700 0.083 0.000 0.993 264 T CA -0.062 62.085 62.100 0.078 0.000 0.994 264 T CB 0.434 69.350 68.868 0.080 0.000 1.025 264 T HN 0.330 nan 8.240 nan 0.000 0.529 265 A N 0.682 123.580 122.820 0.129 0.000 1.902 265 A HA -0.050 4.274 4.320 0.006 0.000 0.217 265 A C 2.347 179.974 177.584 0.072 0.000 1.181 265 A CA 1.859 53.951 52.037 0.092 0.000 0.623 265 A CB -0.941 18.099 19.000 0.068 0.000 0.818 265 A HN 0.979 nan 8.150 nan 0.000 0.443 266 K N -0.182 120.262 120.400 0.074 0.000 2.063 266 K HA -0.208 4.115 4.320 0.006 0.000 0.208 266 K C 1.897 178.535 176.600 0.063 0.000 1.048 266 K CA 1.796 58.119 56.287 0.060 0.000 0.928 266 K CB -0.177 32.359 32.500 0.060 0.000 0.713 266 K HN 0.637 nan 8.250 nan 0.000 0.442 267 E N 0.478 120.717 120.200 0.065 0.000 2.077 267 E HA -0.168 4.186 4.350 0.006 0.000 0.193 267 E C 2.023 178.682 176.600 0.099 0.000 0.989 267 E CA 1.126 57.567 56.400 0.068 0.000 0.800 267 E CB -0.037 29.696 29.700 0.056 0.000 0.746 267 E HN 0.284 nan 8.360 nan 0.000 0.452 268 L N 0.705 121.987 121.223 0.098 0.000 2.191 268 L HA -0.169 4.175 4.340 0.006 0.000 0.212 268 L C 2.226 179.238 176.870 0.236 0.000 1.103 268 L CA 0.567 55.502 54.840 0.158 0.000 0.769 268 L CB -0.203 41.889 42.059 0.055 0.000 0.908 268 L HN 0.195 nan 8.230 nan 0.000 0.438 269 L N -0.456 120.853 121.223 0.143 0.000 2.353 269 L HA -0.197 4.147 4.340 0.006 0.000 0.220 269 L C 1.897 178.830 176.870 0.105 0.000 1.133 269 L CA 1.198 56.101 54.840 0.106 0.000 0.798 269 L CB -0.226 41.862 42.059 0.049 0.000 0.922 269 L HN 0.212 nan 8.230 nan 0.000 0.445 270 K N -1.836 118.637 120.400 0.121 0.000 2.399 270 K HA 0.069 4.393 4.320 0.006 0.000 0.204 270 K C 0.370 177.045 176.600 0.126 0.000 1.023 270 K CA -0.237 56.106 56.287 0.093 0.000 1.127 270 K CB 0.176 32.711 32.500 0.058 0.000 0.856 270 K HN 0.175 nan 8.250 nan 0.000 0.514 271 H N 2.463 121.608 119.070 0.125 0.000 2.815 271 H HA -0.028 4.532 4.556 0.006 0.000 0.350 271 H C 0.963 176.377 175.328 0.144 0.000 1.080 271 H CA 0.988 57.139 56.048 0.172 0.000 1.433 271 H CB 1.122 31.091 29.762 0.345 0.000 1.432 271 H HN 0.129 nan 8.280 nan 0.000 0.592 272 K N 3.922 124.237 120.400 -0.143 0.000 2.152 272 K HA -0.200 4.124 4.320 0.006 0.000 0.206 272 K C 1.822 178.527 176.600 0.174 0.000 1.048 272 K CA 1.481 57.763 56.287 -0.007 0.000 0.933 272 K CB -0.319 32.129 32.500 -0.087 0.000 0.721 272 K HN 0.414 nan 8.250 nan 0.000 0.447 273 F N 2.595 122.772 119.950 0.379 0.000 2.134 273 F HA -0.127 4.404 4.527 0.006 0.000 0.299 273 F C 1.896 177.730 175.800 0.056 0.000 1.097 273 F CA 0.990 59.112 58.000 0.203 0.000 1.264 273 F CB -0.008 39.090 39.000 0.163 0.000 1.001 273 F HN -0.098 nan 8.300 nan 0.000 0.479 274 I N 0.241 120.735 120.570 -0.128 0.000 2.233 274 I HA -0.247 3.927 4.170 0.006 0.000 0.243 274 I C 2.513 178.508 176.117 -0.204 0.000 1.093 274 I CA 1.187 62.325 61.300 -0.271 0.000 1.380 274 I CB -1.522 36.462 38.000 -0.026 0.000 1.067 274 I HN 0.210 nan 8.210 nan 0.000 0.413 275 L N 0.199 121.376 121.223 -0.075 0.000 2.083 275 L HA -0.158 4.185 4.340 0.006 0.000 0.209 275 L C 2.596 179.411 176.870 -0.092 0.000 1.083 275 L CA 1.260 56.062 54.840 -0.064 0.000 0.752 275 L CB -0.549 41.498 42.059 -0.019 0.000 0.899 275 L HN 0.217 nan 8.230 nan 0.000 0.433 276 R N -0.281 120.153 120.500 -0.111 0.000 2.240 276 R HA -0.005 4.338 4.340 0.006 0.000 0.203 276 R C 1.149 177.358 176.300 -0.152 0.000 1.011 276 R CA 0.888 56.930 56.100 -0.098 0.000 1.007 276 R CB -0.014 30.256 30.300 -0.050 0.000 0.911 276 R HN 0.465 nan 8.270 nan 0.000 0.468 277 N N -0.297 118.233 118.700 -0.282 0.000 2.360 277 N HA 0.122 4.866 4.740 0.006 0.000 0.211 277 N C -0.340 175.010 175.510 -0.267 0.000 1.147 277 N CA -0.002 52.861 53.050 -0.313 0.000 0.866 277 N CB 0.652 38.820 38.487 -0.533 0.000 1.206 277 N HN 0.030 nan 8.380 nan 0.000 0.478 278 A N 1.047 123.705 122.820 -0.270 0.000 2.445 278 A HA 0.408 4.732 4.320 0.006 0.000 0.242 278 A C 0.231 177.772 177.584 -0.071 0.000 1.075 278 A CA 0.386 52.322 52.037 -0.169 0.000 0.777 278 A CB 0.404 19.311 19.000 -0.155 0.000 1.013 278 A HN 0.108 nan 8.150 nan 0.000 0.493 279 K N 0.346 120.744 120.400 -0.002 0.000 2.213 279 K HA 0.394 4.718 4.320 0.006 0.000 0.254 279 K C -0.835 175.838 176.600 0.121 0.000 1.062 279 K CA -1.035 55.312 56.287 0.100 0.000 0.884 279 K CB 1.139 33.749 32.500 0.183 0.000 1.437 279 K HN 0.612 nan 8.250 nan 0.000 0.464 280 K N 0.973 121.459 120.400 0.144 0.000 2.380 280 K HA -0.032 4.292 4.320 0.006 0.000 0.267 280 K C 1.176 177.775 176.600 -0.002 0.000 0.990 280 K CA 0.374 56.653 56.287 -0.013 0.000 0.946 280 K CB 0.396 32.776 32.500 -0.200 0.000 0.937 280 K HN 0.708 nan 8.250 nan 0.000 0.491 281 T N -2.387 112.159 114.554 -0.014 0.000 2.962 281 T HA -0.176 4.177 4.350 0.006 0.000 0.270 281 T C 1.794 176.489 174.700 -0.009 0.000 1.088 281 T CA 1.207 63.314 62.100 0.012 0.000 1.127 281 T CB -0.351 68.534 68.868 0.029 0.000 0.883 281 T HN 0.556 nan 8.240 nan 0.000 0.493 282 S N 0.791 116.432 115.700 -0.098 0.000 2.419 282 S HA -0.148 4.326 4.470 0.006 0.000 0.235 282 S C 1.729 176.283 174.600 -0.075 0.000 1.019 282 S CA 0.578 58.712 58.200 -0.109 0.000 0.982 282 S CB -1.243 61.840 63.200 -0.196 0.000 0.789 282 S HN 0.717 nan 8.310 nan 0.000 0.490 283 Y N 1.615 121.923 120.300 0.013 0.000 2.497 283 Y HA 0.153 4.707 4.550 0.006 0.000 0.292 283 Y C 2.052 177.957 175.900 0.008 0.000 1.137 283 Y CA 0.363 58.468 58.100 0.008 0.000 1.285 283 Y CB -0.411 38.048 38.460 -0.002 0.000 0.991 283 Y HN 0.246 nan 8.280 nan 0.000 0.556 284 L N -0.068 121.237 121.223 0.137 0.000 2.456 284 L HA -0.160 4.184 4.340 0.006 0.000 0.224 284 L C 2.403 179.311 176.870 0.063 0.000 1.148 284 L CA 1.349 56.237 54.840 0.079 0.000 0.825 284 L CB -0.907 41.179 42.059 0.045 0.000 0.937 284 L HN 0.369 nan 8.230 nan 0.000 0.450 285 T N -3.354 111.243 114.554 0.072 0.000 2.929 285 T HA -0.210 4.144 4.350 0.006 0.000 0.271 285 T C 1.633 176.375 174.700 0.069 0.000 1.085 285 T CA 1.243 63.380 62.100 0.061 0.000 1.125 285 T CB -0.100 68.805 68.868 0.062 0.000 0.874 285 T HN 0.264 nan 8.240 nan 0.000 0.494 286 E N 1.100 121.350 120.200 0.083 0.000 2.106 286 E HA -0.044 4.310 4.350 0.006 0.000 0.192 286 E C 1.921 178.556 176.600 0.060 0.000 0.984 286 E CA 0.692 57.135 56.400 0.072 0.000 0.806 286 E CB -0.721 29.022 29.700 0.072 0.000 0.750 286 E HN 0.461 nan 8.360 nan 0.000 0.458 287 L N 0.236 121.488 121.223 0.049 0.000 2.046 287 L HA -0.023 4.321 4.340 0.006 0.000 0.208 287 L C 2.192 179.098 176.870 0.059 0.000 1.077 287 L CA 1.557 56.417 54.840 0.034 0.000 0.747 287 L CB -0.369 41.695 42.059 0.007 0.000 0.896 287 L HN 0.268 nan 8.230 nan 0.000 0.432 288 I N -0.545 120.061 120.570 0.060 0.000 2.226 288 I HA -0.277 3.897 4.170 0.006 0.000 0.245 288 I C 1.981 178.179 176.117 0.135 0.000 1.100 288 I CA 1.249 62.605 61.300 0.093 0.000 1.374 288 I CB -0.533 37.499 38.000 0.055 0.000 1.057 288 I HN 0.261 nan 8.210 nan 0.000 0.413 289 D N 0.527 120.985 120.400 0.098 0.000 2.117 289 D HA -0.205 4.438 4.640 0.006 0.000 0.197 289 D C 2.177 178.542 176.300 0.109 0.000 0.987 289 D CA 1.034 55.089 54.000 0.092 0.000 0.829 289 D CB -0.358 40.484 40.800 0.071 0.000 0.961 289 D HN 0.235 nan 8.370 nan 0.000 0.460 290 R N -0.537 120.030 120.500 0.111 0.000 2.105 290 R HA -0.219 4.125 4.340 0.006 0.000 0.239 290 R C 2.285 178.699 176.300 0.190 0.000 1.135 290 R CA 1.131 57.303 56.100 0.120 0.000 0.967 290 R CB -0.363 29.984 30.300 0.079 0.000 0.861 290 R HN 0.231 nan 8.270 nan 0.000 0.442 291 Y N 1.276 121.615 120.300 0.064 0.000 2.263 291 Y HA -0.111 4.442 4.550 0.006 0.000 0.292 291 Y C 1.835 177.854 175.900 0.197 0.000 1.130 291 Y CA 1.345 59.507 58.100 0.104 0.000 1.179 291 Y CB 0.077 38.555 38.460 0.031 0.000 0.998 291 Y HN -0.102 nan 8.280 nan 0.000 0.532 292 K N 0.585 121.043 120.400 0.097 0.000 2.025 292 K HA -0.116 4.207 4.320 0.006 0.000 0.207 292 K C 2.182 178.782 176.600 -0.001 0.000 1.049 292 K CA 1.540 57.823 56.287 -0.006 0.000 0.933 292 K CB -0.453 32.079 32.500 0.053 0.000 0.714 292 K HN 0.394 nan 8.250 nan 0.000 0.438 293 R N -0.771 119.765 120.500 0.061 0.000 2.081 293 R HA -0.165 4.179 4.340 0.006 0.000 0.235 293 R C 2.220 178.562 176.300 0.069 0.000 1.131 293 R CA 1.565 57.698 56.100 0.056 0.000 0.960 293 R CB -0.413 29.933 30.300 0.076 0.000 0.856 293 R HN 0.308 nan 8.270 nan 0.000 0.436 294 W N 2.184 123.436 121.300 -0.080 0.000 2.355 294 W HA -0.206 4.458 4.660 0.006 0.000 0.309 294 W C 2.204 178.637 176.519 -0.143 0.000 1.206 294 W CA 1.503 58.797 57.345 -0.084 0.000 1.284 294 W CB -0.059 29.376 29.460 -0.041 0.000 1.145 294 W HN -0.129 nan 8.180 nan 0.000 0.502 295 K N 0.469 120.827 120.400 -0.070 0.000 2.148 295 K HA -0.085 4.239 4.320 0.006 0.000 0.204 295 K C 2.093 178.531 176.600 -0.269 0.000 1.050 295 K CA 1.714 57.824 56.287 -0.296 0.000 0.942 295 K CB -0.609 31.668 32.500 -0.371 0.000 0.724 295 K HN 0.099 nan 8.250 nan 0.000 0.446 296 A N 0.400 123.115 122.820 -0.175 0.000 1.972 296 A HA -0.144 4.179 4.320 0.006 0.000 0.219 296 A C 1.532 179.023 177.584 -0.156 0.000 1.169 296 A CA 1.532 53.492 52.037 -0.129 0.000 0.635 296 A CB -0.338 18.618 19.000 -0.073 0.000 0.810 296 A HN 0.472 nan 8.150 nan 0.000 0.446 297 E N -0.975 119.099 120.200 -0.210 0.000 2.726 297 E HA 0.154 4.507 4.350 0.006 0.000 0.329 297 E C -0.005 176.420 176.600 -0.292 0.000 0.595 297 E CA -0.165 56.106 56.400 -0.215 0.000 1.965 297 E CB -0.143 29.435 29.700 -0.204 0.000 1.717 297 E HN 0.352 nan 8.360 nan 0.000 0.531 298 Q N 0.000 119.548 119.800 -0.419 0.000 2.315 298 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 298 Q CA 0.000 55.546 55.803 -0.429 0.000 1.022 298 Q CB 0.000 28.379 28.738 -0.598 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481