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 1ged_1_A DATA FIRST_RESID 5 DATA SEQUENCE APSFPFSRAS GPEPPAEFAK LRATNPVSQV KLFDGSLAWL VTKHKDVCFV DATA SEQUENCE ATSEKLSKVR TRQGFPELSA SGKQAAKAKP TFVDMDPPEH MHQRSMVEPT DATA SEQUENCE FTPEAVKNLQ PYIQRTVDDL LEQMKQKGCA NGPVDLVKEF ALPVPSYIIY DATA SEQUENCE TLLGVPFNDL EYLTQQNAIR TNGSSTAREA SAANQELLDY LAILVEQRLV DATA SEQUENCE EPKDDIISKL CTEQVKPGNI DKSDAVQIAF LLLVAGNATM VNMIALGVAT DATA SEQUENCE LAQHPDQLAQ LKANPSLAPQ FVEELCRYHT ASALAIKRTA KEDVMIGDKL DATA SEQUENCE VRANEGIIAS NQSANRDEEV FENPDEFNMN RKWPPQDPLG FGFGDHRCIA DATA SEQUENCE EHLAKAELTT VFSTLYQKFP DLKVAVPLGK INYTPLNRDV GIVDLPVIF 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.607 177.584 0.039 0.000 1.274 5 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 5 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 6 P HA 0.512 nan 4.420 nan 0.000 0.276 6 P C -0.213 177.214 177.300 0.211 0.000 1.244 6 P CA -0.169 63.037 63.100 0.176 0.000 0.801 6 P CB 1.055 32.914 31.700 0.265 0.000 1.006 7 S N 1.196 117.013 115.700 0.195 0.000 2.528 7 S HA 0.408 4.877 4.470 -0.002 0.000 0.277 7 S C -0.347 174.359 174.600 0.176 0.000 1.297 7 S CA -0.267 58.024 58.200 0.153 0.000 1.052 7 S CB -0.131 63.128 63.200 0.098 0.000 0.917 7 S HN 0.464 nan 8.310 nan 0.000 0.492 8 F N 3.143 123.035 119.950 -0.097 0.000 2.546 8 F HA 0.544 5.070 4.527 -0.002 0.000 0.320 8 F C -2.663 173.058 175.800 -0.133 0.000 1.076 8 F CA -2.386 55.441 58.000 -0.288 0.000 0.928 8 F CB 1.328 40.036 39.000 -0.487 0.000 1.189 8 F HN 0.338 nan 8.300 nan 0.000 0.465 9 P HA 0.029 nan 4.420 nan 0.000 0.266 9 P C -0.741 176.016 177.300 -0.906 0.000 1.195 9 P CA 0.281 62.390 63.100 -1.653 0.000 0.768 9 P CB 0.189 31.381 31.700 -0.845 0.000 0.838 10 F N 0.097 119.533 119.950 -0.856 0.000 2.390 10 F HA 0.229 4.755 4.527 -0.001 0.000 0.307 10 F C 1.490 177.087 175.800 -0.338 0.000 1.227 10 F CA -0.232 57.542 58.000 -0.376 0.000 1.179 10 F CB -0.115 38.694 39.000 -0.320 0.000 1.280 10 F HN 0.130 nan 8.300 nan 0.000 0.548 11 S N 0.692 116.381 115.700 -0.018 0.000 2.489 11 S HA 0.413 4.882 4.470 -0.002 0.000 0.291 11 S C -0.163 174.367 174.600 -0.116 0.000 1.151 11 S CA -0.831 57.319 58.200 -0.084 0.000 1.082 11 S CB 0.711 63.871 63.200 -0.067 0.000 1.019 11 S HN 0.345 nan 8.310 nan 0.000 0.492 12 R N 1.581 122.013 120.500 -0.114 0.000 2.585 12 R HA 0.043 4.382 4.340 -0.002 0.000 0.275 12 R C 1.399 177.626 176.300 -0.120 0.000 1.018 12 R CA 0.190 56.218 56.100 -0.121 0.000 1.072 12 R CB 0.132 30.368 30.300 -0.107 0.000 0.953 12 R HN 0.777 nan 8.270 nan 0.000 0.419 13 A N 2.009 124.754 122.820 -0.125 0.000 2.024 13 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 13 A C 0.695 178.224 177.584 -0.093 0.000 1.164 13 A CA 1.792 53.764 52.037 -0.107 0.000 0.643 13 A CB -0.177 18.767 19.000 -0.095 0.000 0.806 13 A HN 0.826 nan 8.150 nan 0.000 0.451 14 S N -5.673 109.961 115.700 -0.110 0.000 2.611 14 S HA 0.465 4.934 4.470 -0.002 0.000 0.270 14 S C 0.996 175.466 174.600 -0.217 0.000 1.131 14 S CA 0.329 58.454 58.200 -0.124 0.000 0.826 14 S CB 0.459 63.601 63.200 -0.096 0.000 1.095 14 S HN 1.283 nan 8.310 nan 0.000 0.461 15 G N 1.629 110.256 108.800 -0.289 0.000 2.783 15 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.225 15 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.225 15 G C -0.536 173.747 174.900 -1.028 0.000 1.191 15 G CA 2.053 46.747 45.100 -0.676 0.000 0.774 15 G HN 0.736 nan 8.290 nan 0.000 0.632 16 P HA 0.171 nan 4.420 nan 0.000 0.238 16 P C 0.193 177.460 177.300 -0.055 0.000 1.183 16 P CA 0.354 63.237 63.100 -0.362 0.000 0.813 16 P CB 0.383 32.032 31.700 -0.085 0.000 0.944 17 E N 2.025 122.160 120.200 -0.109 0.000 2.318 17 E HA 0.332 4.681 4.350 -0.002 0.000 0.265 17 E C -2.251 174.300 176.600 -0.082 0.000 1.069 17 E CA -2.491 53.857 56.400 -0.087 0.000 0.893 17 E CB -0.093 29.565 29.700 -0.070 0.000 1.076 17 E HN 0.158 nan 8.360 nan 0.000 0.414 18 P HA 0.149 nan 4.420 nan 0.000 0.275 18 P C -2.599 174.646 177.300 -0.092 0.000 1.266 18 P CA -1.748 61.348 63.100 -0.008 0.000 0.793 18 P CB -0.551 31.217 31.700 0.114 0.000 1.074 19 P HA 0.024 nan 4.420 nan 0.000 0.267 19 P C 0.670 177.770 177.300 -0.333 0.000 1.209 19 P CA 0.423 63.290 63.100 -0.388 0.000 0.763 19 P CB -0.055 31.234 31.700 -0.686 0.000 0.816 20 A N 3.889 126.569 122.820 -0.234 0.000 2.024 20 A HA -0.238 4.081 4.320 -0.002 0.000 0.220 20 A C 1.851 179.331 177.584 -0.174 0.000 1.164 20 A CA 1.674 53.616 52.037 -0.158 0.000 0.643 20 A CB -0.904 18.014 19.000 -0.137 0.000 0.806 20 A HN 0.512 nan 8.150 nan 0.000 0.451 21 E N -0.405 119.595 120.200 -0.332 0.000 2.077 21 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 21 E C 1.543 178.127 176.600 -0.028 0.000 0.989 21 E CA 1.342 57.538 56.400 -0.340 0.000 0.800 21 E CB -0.470 28.702 29.700 -0.880 0.000 0.746 21 E HN 0.761 nan 8.360 nan 0.000 0.452 22 F N 0.873 120.842 119.950 0.033 0.000 2.032 22 F HA -0.361 4.165 4.527 -0.002 0.000 0.297 22 F C 2.514 178.344 175.800 0.050 0.000 1.125 22 F CA 0.601 58.659 58.000 0.097 0.000 1.202 22 F CB -0.484 38.585 39.000 0.114 0.000 0.958 22 F HN 0.123 nan 8.300 nan 0.000 0.491 23 A N -0.290 122.669 122.820 0.232 0.000 1.948 23 A HA -0.267 4.052 4.320 -0.002 0.000 0.220 23 A C 1.957 179.593 177.584 0.087 0.000 1.177 23 A CA 2.051 54.164 52.037 0.127 0.000 0.636 23 A CB -0.631 18.417 19.000 0.079 0.000 0.815 23 A HN 0.253 nan 8.150 nan 0.000 0.449 24 K N -0.212 120.226 120.400 0.063 0.000 2.002 24 K HA -0.008 4.311 4.320 -0.002 0.000 0.209 24 K C 1.823 178.458 176.600 0.058 0.000 1.048 24 K CA 1.491 57.798 56.287 0.033 0.000 0.930 24 K CB -0.545 31.948 32.500 -0.012 0.000 0.714 24 K HN 0.512 nan 8.250 nan 0.000 0.438 25 L N 0.217 121.498 121.223 0.097 0.000 2.046 25 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 25 L C 2.372 179.301 176.870 0.099 0.000 1.077 25 L CA 1.261 56.171 54.840 0.117 0.000 0.747 25 L CB -0.374 41.804 42.059 0.198 0.000 0.896 25 L HN 0.155 nan 8.230 nan 0.000 0.432 26 R N -0.102 120.461 120.500 0.105 0.000 2.159 26 R HA -0.140 4.199 4.340 -0.002 0.000 0.237 26 R C 2.192 178.523 176.300 0.052 0.000 1.131 26 R CA 1.332 57.476 56.100 0.073 0.000 0.982 26 R CB -0.284 30.062 30.300 0.077 0.000 0.868 26 R HN 0.403 nan 8.270 nan 0.000 0.453 27 A N -0.754 122.096 122.820 0.050 0.000 1.997 27 A HA 0.030 4.349 4.320 -0.002 0.000 0.212 27 A C 1.728 179.330 177.584 0.029 0.000 1.178 27 A CA 0.858 52.915 52.037 0.034 0.000 0.698 27 A CB 0.316 19.334 19.000 0.030 0.000 0.842 27 A HN 0.182 nan 8.150 nan 0.000 0.458 28 T N -1.159 113.417 114.554 0.036 0.000 3.056 28 T HA 0.140 4.489 4.350 -0.002 0.000 0.243 28 T C 0.412 175.136 174.700 0.041 0.000 0.995 28 T CA 0.506 62.626 62.100 0.033 0.000 1.091 28 T CB 0.041 68.927 68.868 0.029 0.000 0.990 28 T HN 0.308 nan 8.240 nan 0.000 0.464 29 N N 1.555 120.290 118.700 0.058 0.000 2.752 29 N HA 0.290 5.029 4.740 -0.002 0.000 0.260 29 N C -2.342 173.222 175.510 0.090 0.000 1.562 29 N CA -2.010 51.085 53.050 0.075 0.000 0.788 29 N CB 1.456 39.996 38.487 0.088 0.000 1.192 29 N HN -0.036 nan 8.380 nan 0.000 0.503 30 P HA -0.117 nan 4.420 nan 0.000 0.218 30 P C -0.209 177.132 177.300 0.067 0.000 1.146 30 P CA 0.976 64.110 63.100 0.056 0.000 0.813 30 P CB 0.567 32.280 31.700 0.023 0.000 0.778 31 V N 0.045 120.012 119.914 0.090 0.000 2.447 31 V HA 0.343 4.462 4.120 -0.002 0.000 0.292 31 V C 0.176 176.441 176.094 0.286 0.000 1.021 31 V CA -0.414 61.971 62.300 0.142 0.000 0.850 31 V CB 1.561 33.400 31.823 0.027 0.000 1.005 31 V HN 0.171 nan 8.190 nan 0.000 0.426 32 S N 3.897 119.794 115.700 0.327 0.000 2.732 32 S HA 0.736 5.205 4.470 -0.002 0.000 0.293 32 S C -1.003 173.646 174.600 0.081 0.000 1.159 32 S CA -0.930 57.436 58.200 0.276 0.000 0.847 32 S CB 2.334 65.634 63.200 0.166 0.000 1.169 32 S HN 0.542 nan 8.310 nan 0.000 0.501 33 Q N 0.119 119.788 119.800 -0.218 0.000 2.235 33 Q HA 0.705 5.044 4.340 -0.002 0.000 0.256 33 Q C -0.799 175.070 176.000 -0.217 0.000 0.951 33 Q CA -0.915 54.588 55.803 -0.500 0.000 0.890 33 Q CB 1.916 30.207 28.738 -0.745 0.000 1.279 33 Q HN 0.754 nan 8.270 nan 0.000 0.444 34 V N -1.590 118.183 119.914 -0.234 0.000 3.130 34 V HA 0.612 4.731 4.120 -0.002 0.000 0.310 34 V C -1.192 174.844 176.094 -0.097 0.000 1.158 34 V CA -1.103 61.139 62.300 -0.096 0.000 1.029 34 V CB 2.097 33.840 31.823 -0.134 0.000 1.057 34 V HN 0.627 nan 8.190 nan 0.000 0.436 35 K N 2.026 122.420 120.400 -0.010 0.000 2.213 35 K HA 0.668 4.987 4.320 -0.002 0.000 0.270 35 K C -1.073 175.549 176.600 0.037 0.000 1.002 35 K CA -0.647 55.633 56.287 -0.011 0.000 0.868 35 K CB 1.362 33.865 32.500 0.004 0.000 1.093 35 K HN 0.736 nan 8.250 nan 0.000 0.454 36 L N 4.702 125.937 121.223 0.020 0.000 2.375 36 L HA 0.257 4.596 4.340 -0.002 0.000 0.268 36 L C 1.580 178.502 176.870 0.086 0.000 1.058 36 L CA -0.737 54.164 54.840 0.102 0.000 0.803 36 L CB 0.405 42.525 42.059 0.100 0.000 1.212 36 L HN 0.737 nan 8.230 nan 0.000 0.451 37 F N 0.877 120.828 119.950 0.002 0.000 2.204 37 F HA -0.299 4.227 4.527 -0.002 0.000 0.301 37 F C 1.407 177.206 175.800 -0.001 0.000 1.058 37 F CA 1.524 59.523 58.000 -0.002 0.000 1.313 37 F CB -0.856 38.143 39.000 -0.002 0.000 1.051 37 F HN 0.666 nan 8.300 nan 0.000 0.505 38 D N -1.234 118.615 120.400 -0.918 0.000 2.427 38 D HA 0.290 4.929 4.640 -0.002 0.000 0.224 38 D C 1.844 177.946 176.300 -0.331 0.000 1.157 38 D CA 0.279 53.830 54.000 -0.750 0.000 0.828 38 D CB -0.098 40.134 40.800 -0.947 0.000 0.974 38 D HN 0.552 nan 8.370 nan 0.000 0.498 39 G N 0.676 109.352 108.800 -0.207 0.000 2.320 39 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.242 39 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.242 39 G C 0.566 175.401 174.900 -0.109 0.000 1.033 39 G CA 0.417 45.444 45.100 -0.122 0.000 0.620 39 G HN 0.877 nan 8.290 nan 0.000 0.517 40 S N 0.954 116.576 115.700 -0.130 0.000 2.573 40 S HA 0.587 5.056 4.470 -0.002 0.000 0.277 40 S C 0.457 174.995 174.600 -0.103 0.000 1.346 40 S CA -0.140 57.998 58.200 -0.104 0.000 1.034 40 S CB 1.189 64.332 63.200 -0.096 0.000 0.879 40 S HN 0.792 nan 8.310 nan 0.000 0.528 41 L N 1.475 122.625 121.223 -0.122 0.000 2.344 41 L HA 0.822 5.161 4.340 -0.002 0.000 0.272 41 L C 0.309 177.055 176.870 -0.207 0.000 1.035 41 L CA -0.824 53.906 54.840 -0.183 0.000 0.807 41 L CB 1.475 43.391 42.059 -0.240 0.000 1.237 41 L HN 0.962 nan 8.230 nan 0.000 0.442 42 A N 0.935 123.589 122.820 -0.276 0.000 2.556 42 A HA 0.665 4.984 4.320 -0.002 0.000 0.294 42 A C -2.232 175.143 177.584 -0.348 0.000 1.091 42 A CA -0.512 51.380 52.037 -0.243 0.000 0.704 42 A CB 0.973 19.862 19.000 -0.185 0.000 1.300 42 A HN 0.660 nan 8.150 nan 0.000 0.406 43 W N 0.623 121.848 121.300 -0.125 0.000 2.361 43 W HA 0.561 5.220 4.660 -0.002 0.000 0.309 43 W C -0.262 176.154 176.519 -0.172 0.000 1.122 43 W CA -0.044 57.233 57.345 -0.112 0.000 1.208 43 W CB 1.628 31.046 29.460 -0.071 0.000 1.246 43 W HN 0.530 nan 8.180 nan 0.000 0.490 44 L N 5.349 126.604 121.223 0.052 0.000 2.280 44 L HA 0.570 4.909 4.340 -0.002 0.000 0.287 44 L C -0.746 176.135 176.870 0.019 0.000 1.023 44 L CA -0.539 54.240 54.840 -0.102 0.000 0.819 44 L CB 0.788 42.708 42.059 -0.232 0.000 1.212 44 L HN 0.154 nan 8.230 nan 0.000 0.420 45 V N 4.461 124.358 119.914 -0.028 0.000 2.427 45 V HA 0.403 4.522 4.120 -0.002 0.000 0.286 45 V C 0.983 177.035 176.094 -0.069 0.000 1.034 45 V CA 0.353 62.644 62.300 -0.014 0.000 0.893 45 V CB 1.367 33.185 31.823 -0.008 0.000 0.982 45 V HN 0.945 nan 8.190 nan 0.000 0.452 46 T N 0.612 115.140 114.554 -0.044 0.000 2.955 46 T HA 0.244 4.594 4.350 -0.002 0.000 0.251 46 T C 0.580 175.242 174.700 -0.062 0.000 1.002 46 T CA -0.276 61.767 62.100 -0.096 0.000 0.970 46 T CB 0.306 69.165 68.868 -0.016 0.000 1.091 46 T HN 0.393 nan 8.240 nan 0.000 0.495 47 K N 1.756 122.145 120.400 -0.018 0.000 2.185 47 K HA 0.223 4.542 4.320 -0.002 0.000 0.271 47 K C 0.845 177.460 176.600 0.026 0.000 1.013 47 K CA -0.582 55.716 56.287 0.018 0.000 0.943 47 K CB 0.898 33.408 32.500 0.017 0.000 0.998 47 K HN 0.151 nan 8.250 nan 0.000 0.468 48 H N 4.071 123.124 119.070 -0.028 0.000 2.319 48 H HA -0.171 4.384 4.556 -0.002 0.000 0.299 48 H C 1.502 176.784 175.328 -0.077 0.000 1.092 48 H CA 2.488 58.509 56.048 -0.045 0.000 1.302 48 H CB 0.515 30.261 29.762 -0.027 0.000 1.373 48 H HN 0.594 nan 8.280 nan 0.000 0.497 49 K N 0.044 120.516 120.400 0.120 0.000 2.032 49 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 49 K C 1.686 178.304 176.600 0.031 0.000 1.048 49 K CA 1.855 58.181 56.287 0.065 0.000 0.927 49 K CB -0.148 32.374 32.500 0.036 0.000 0.712 49 K HN 0.144 nan 8.250 nan 0.000 0.441 50 D N 0.974 121.380 120.400 0.009 0.000 2.178 50 D HA -0.077 4.562 4.640 -0.002 0.000 0.202 50 D C 2.070 178.414 176.300 0.072 0.000 0.974 50 D CA 0.751 54.767 54.000 0.025 0.000 0.841 50 D CB -0.090 40.695 40.800 -0.025 0.000 0.953 50 D HN 0.066 nan 8.370 nan 0.000 0.478 51 V N 0.233 120.129 119.914 -0.030 0.000 2.453 51 V HA -0.213 3.906 4.120 -0.002 0.000 0.247 51 V C 2.550 178.602 176.094 -0.071 0.000 1.048 51 V CA 1.052 63.308 62.300 -0.073 0.000 1.049 51 V CB -0.300 31.418 31.823 -0.175 0.000 0.672 51 V HN 0.294 nan 8.190 nan 0.000 0.457 52 C N -0.447 118.759 119.300 -0.156 0.000 2.440 52 C HA -0.134 4.325 4.460 -0.002 0.000 0.278 52 C C 2.556 177.625 174.990 0.132 0.000 1.295 52 C CA 1.026 59.964 59.018 -0.133 0.000 1.738 52 C CB -1.146 26.377 27.740 -0.362 0.000 1.987 52 C HN 0.683 nan 8.230 nan 0.000 0.492 53 F N 1.527 121.478 119.950 0.002 0.000 2.075 53 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 53 F C 2.263 178.082 175.800 0.032 0.000 1.113 53 F CA 1.959 59.976 58.000 0.028 0.000 1.218 53 F CB -0.584 38.412 39.000 -0.006 0.000 0.984 53 F HN 0.007 nan 8.300 nan 0.000 0.472 54 V N 0.864 120.798 119.914 0.034 0.000 2.287 54 V HA -0.345 3.774 4.120 -0.002 0.000 0.248 54 V C 2.712 178.748 176.094 -0.096 0.000 1.053 54 V CA 2.018 64.278 62.300 -0.067 0.000 1.027 54 V CB -1.492 30.365 31.823 0.057 0.000 0.646 54 V HN 0.536 nan 8.190 nan 0.000 0.447 55 A N -0.213 122.606 122.820 -0.001 0.000 2.172 55 A HA -0.124 4.195 4.320 -0.002 0.000 0.216 55 A C 2.206 179.819 177.584 0.048 0.000 1.154 55 A CA 2.037 54.109 52.037 0.058 0.000 0.701 55 A CB -0.496 18.603 19.000 0.165 0.000 0.789 55 A HN 0.684 nan 8.150 nan 0.000 0.465 56 T N -4.757 109.783 114.554 -0.024 0.000 2.958 56 T HA 0.224 4.573 4.350 -0.002 0.000 0.256 56 T C 0.869 175.479 174.700 -0.151 0.000 0.983 56 T CA 0.578 62.649 62.100 -0.048 0.000 0.924 56 T CB -0.438 68.440 68.868 0.017 0.000 1.136 56 T HN 0.227 nan 8.240 nan 0.000 0.506 57 S N 1.596 117.094 115.700 -0.337 0.000 2.544 57 S HA 0.060 4.529 4.470 -0.002 0.000 0.290 57 S C 0.819 175.306 174.600 -0.188 0.000 1.276 57 S CA -0.211 57.749 58.200 -0.401 0.000 1.075 57 S CB 0.540 63.280 63.200 -0.767 0.000 0.849 57 S HN 0.453 nan 8.310 nan 0.000 0.494 58 E N 3.410 123.540 120.200 -0.117 0.000 2.511 58 E HA 0.037 4.386 4.350 -0.002 0.000 0.196 58 E C 1.110 177.689 176.600 -0.036 0.000 1.066 58 E CA 0.570 56.938 56.400 -0.052 0.000 0.871 58 E CB 0.144 29.827 29.700 -0.028 0.000 0.863 58 E HN 0.627 nan 8.360 nan 0.000 0.520 59 K N 0.083 120.451 120.400 -0.054 0.000 2.404 59 K HA 0.184 4.503 4.320 -0.002 0.000 0.194 59 K C -0.112 176.481 176.600 -0.013 0.000 1.023 59 K CA 0.143 56.418 56.287 -0.019 0.000 1.094 59 K CB 0.499 32.999 32.500 0.000 0.000 0.841 59 K HN 0.044 nan 8.250 nan 0.000 0.523 60 L N 0.017 121.221 121.223 -0.031 0.000 2.342 60 L HA 0.387 4.726 4.340 -0.002 0.000 0.271 60 L C -0.235 176.646 176.870 0.017 0.000 1.008 60 L CA -0.820 54.015 54.840 -0.008 0.000 0.818 60 L CB 1.941 43.976 42.059 -0.040 0.000 1.296 60 L HN -0.125 nan 8.230 nan 0.000 0.427 61 S N 0.598 116.328 115.700 0.049 0.000 2.600 61 S HA 0.434 4.903 4.470 -0.002 0.000 0.300 61 S C 0.173 174.834 174.600 0.101 0.000 1.087 61 S CA -0.627 57.612 58.200 0.064 0.000 0.965 61 S CB 1.989 65.228 63.200 0.064 0.000 1.089 61 S HN 0.682 nan 8.310 nan 0.000 0.496 62 K N 1.447 121.878 120.400 0.050 0.000 2.355 62 K HA 0.231 4.550 4.320 -0.002 0.000 0.198 62 K C -0.316 176.203 176.600 -0.135 0.000 1.039 62 K CA 0.123 56.418 56.287 0.013 0.000 1.075 62 K CB 0.600 33.010 32.500 -0.150 0.000 0.870 62 K HN 0.480 nan 8.250 nan 0.000 0.540 63 V N 2.876 122.738 119.914 -0.086 0.000 2.434 63 V HA -0.018 4.101 4.120 -0.002 0.000 0.281 63 V C 1.227 177.143 176.094 -0.297 0.000 1.005 63 V CA 0.553 62.765 62.300 -0.147 0.000 1.089 63 V CB 0.334 32.129 31.823 -0.047 0.000 0.978 63 V HN 0.245 nan 8.190 nan 0.000 0.474 64 R N 2.376 122.574 120.500 -0.503 0.000 2.276 64 R HA -0.047 4.292 4.340 -0.002 0.000 0.203 64 R C 1.940 178.103 176.300 -0.229 0.000 1.017 64 R CA 1.044 56.740 56.100 -0.673 0.000 1.010 64 R CB -0.156 29.685 30.300 -0.766 0.000 0.900 64 R HN 0.917 nan 8.270 nan 0.000 0.469 65 T N -1.766 112.710 114.554 -0.129 0.000 3.088 65 T HA 0.016 4.366 4.350 -0.002 0.000 0.259 65 T C 0.996 175.694 174.700 -0.004 0.000 1.122 65 T CA -0.118 61.955 62.100 -0.045 0.000 1.095 65 T CB 0.074 68.922 68.868 -0.034 0.000 0.930 65 T HN 0.043 nan 8.240 nan 0.000 0.508 66 R N 1.982 122.484 120.500 0.002 0.000 2.442 66 R HA 0.189 4.529 4.340 -0.002 0.000 0.291 66 R C 0.124 176.475 176.300 0.086 0.000 1.069 66 R CA -0.284 55.842 56.100 0.044 0.000 1.022 66 R CB 0.372 30.706 30.300 0.057 0.000 0.976 66 R HN 0.377 nan 8.270 nan 0.000 0.443 67 Q N 1.924 121.768 119.800 0.072 0.000 2.392 67 Q HA 0.176 4.515 4.340 -0.002 0.000 0.262 67 Q C 0.620 176.680 176.000 0.100 0.000 1.003 67 Q CA 1.403 57.255 55.803 0.082 0.000 0.888 67 Q CB 0.871 29.642 28.738 0.054 0.000 1.260 67 Q HN 0.943 nan 8.270 nan 0.000 0.435 68 G N 2.654 111.516 108.800 0.102 0.000 2.195 68 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.224 68 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.224 68 G C -0.272 174.685 174.900 0.096 0.000 0.990 68 G CA -0.174 44.975 45.100 0.082 0.000 0.639 68 G HN 0.619 nan 8.290 nan 0.000 0.514 69 F N 4.333 124.298 119.950 0.024 0.000 2.578 69 F HA 0.451 4.978 4.527 -0.001 0.000 0.381 69 F C -1.180 174.641 175.800 0.036 0.000 1.069 69 F CA -1.396 56.620 58.000 0.026 0.000 1.231 69 F CB 0.741 39.754 39.000 0.021 0.000 1.086 69 F HN 0.002 nan 8.300 nan 0.000 0.564 70 P HA 0.028 nan 4.420 nan 0.000 0.263 70 P C -0.963 176.180 177.300 -0.262 0.000 1.601 70 P CA 0.072 62.936 63.100 -0.392 0.000 1.161 70 P CB 0.210 31.666 31.700 -0.408 0.000 1.730 71 E N 2.304 122.549 120.200 0.074 0.000 2.301 71 E HA 0.197 4.546 4.350 -0.002 0.000 0.275 71 E C 0.929 177.684 176.600 0.258 0.000 1.030 71 E CA -0.545 55.995 56.400 0.233 0.000 0.852 71 E CB 1.687 31.597 29.700 0.350 0.000 1.060 71 E HN 0.432 nan 8.360 nan 0.000 0.401 72 L N 0.847 122.136 121.223 0.110 0.000 2.693 72 L HA 0.094 4.433 4.340 -0.002 0.000 0.235 72 L C 0.722 177.338 176.870 -0.424 0.000 1.127 72 L CA 0.008 54.867 54.840 0.032 0.000 0.914 72 L CB 0.285 42.360 42.059 0.027 0.000 1.193 72 L HN 0.389 nan 8.230 nan 0.000 0.502 73 S N -2.065 113.212 115.700 -0.704 0.000 2.607 73 S HA 0.648 5.117 4.470 -0.002 0.000 0.273 73 S C 0.541 174.563 174.600 -0.963 0.000 1.148 73 S CA -0.151 57.392 58.200 -1.094 0.000 0.833 73 S CB 1.854 64.782 63.200 -0.453 0.000 1.130 73 S HN -0.061 nan 8.310 nan 0.000 0.470 74 A N 1.683 124.101 122.820 -0.671 0.000 1.930 74 A HA 0.029 4.348 4.320 -0.002 0.000 0.217 74 A C 2.237 179.814 177.584 -0.012 0.000 1.175 74 A CA 2.087 54.085 52.037 -0.066 0.000 0.627 74 A CB -1.537 17.490 19.000 0.045 0.000 0.815 74 A HN 1.548 nan 8.150 nan 0.000 0.443 75 S N -0.411 115.246 115.700 -0.072 0.000 2.423 75 S HA 0.036 4.505 4.470 -0.002 0.000 0.231 75 S C 1.932 176.533 174.600 0.001 0.000 1.014 75 S CA 1.054 59.241 58.200 -0.022 0.000 0.965 75 S CB -0.881 62.300 63.200 -0.032 0.000 0.785 75 S HN 0.633 nan 8.310 nan 0.000 0.495 76 G N 1.865 110.656 108.800 -0.014 0.000 2.414 76 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.215 76 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.215 76 G C 1.411 176.365 174.900 0.090 0.000 1.188 76 G CA 0.582 45.706 45.100 0.040 0.000 0.783 76 G HN 0.493 nan 8.290 nan 0.000 0.537 77 K N -0.482 120.003 120.400 0.142 0.000 2.281 77 K HA -0.105 4.214 4.320 -0.002 0.000 0.203 77 K C 2.574 179.230 176.600 0.094 0.000 1.046 77 K CA 1.153 57.534 56.287 0.158 0.000 0.938 77 K CB 0.053 32.690 32.500 0.228 0.000 0.737 77 K HN 0.207 nan 8.250 nan 0.000 0.458 78 Q N -0.968 118.876 119.800 0.074 0.000 2.250 78 Q HA 0.126 4.465 4.340 -0.002 0.000 0.200 78 Q C 1.383 177.402 176.000 0.031 0.000 0.941 78 Q CA 0.935 56.767 55.803 0.048 0.000 0.872 78 Q CB 0.369 29.133 28.738 0.043 0.000 0.965 78 Q HN 0.280 nan 8.270 nan 0.000 0.480 79 A N -0.383 122.455 122.820 0.031 0.000 2.238 79 A HA 0.294 4.613 4.320 -0.002 0.000 0.208 79 A C 1.689 179.274 177.584 0.002 0.000 1.177 79 A CA 0.908 52.957 52.037 0.020 0.000 0.804 79 A CB -0.262 18.756 19.000 0.028 0.000 0.823 79 A HN 0.261 nan 8.150 nan 0.000 0.482 80 A N -0.576 122.245 122.820 0.001 0.000 2.275 80 A HA 0.157 4.476 4.320 -0.002 0.000 0.212 80 A C 1.796 179.364 177.584 -0.026 0.000 1.201 80 A CA 0.426 52.443 52.037 -0.033 0.000 0.843 80 A CB -0.032 18.952 19.000 -0.026 0.000 0.873 80 A HN 0.257 nan 8.150 nan 0.000 0.492 81 K N 0.532 120.928 120.400 -0.006 0.000 2.186 81 K HA 0.222 4.541 4.320 -0.002 0.000 0.202 81 K C 1.110 177.706 176.600 -0.008 0.000 1.052 81 K CA 0.847 57.132 56.287 -0.004 0.000 0.965 81 K CB -0.784 31.719 32.500 0.005 0.000 0.746 81 K HN 0.393 nan 8.250 nan 0.000 0.457 82 A N 2.180 124.995 122.820 -0.008 0.000 2.406 82 A HA 0.057 4.376 4.320 -0.002 0.000 0.243 82 A C 0.139 177.719 177.584 -0.007 0.000 1.082 82 A CA -0.264 51.769 52.037 -0.007 0.000 0.786 82 A CB 0.058 19.054 19.000 -0.007 0.000 1.029 82 A HN 0.176 nan 8.150 nan 0.000 0.495 83 K N 1.736 122.136 120.400 -0.000 0.000 2.466 83 K HA 0.082 4.401 4.320 -0.002 0.000 0.278 83 K C -2.021 174.584 176.600 0.009 0.000 1.048 83 K CA -0.818 55.474 56.287 0.007 0.000 1.088 83 K CB 0.126 32.635 32.500 0.016 0.000 0.884 83 K HN 0.509 nan 8.250 nan 0.000 0.478 84 P HA 0.035 nan 4.420 nan 0.000 0.275 84 P C -0.659 176.659 177.300 0.031 0.000 1.227 84 P CA -0.323 62.777 63.100 0.001 0.000 0.781 84 P CB 1.048 32.741 31.700 -0.011 0.000 0.906 85 T N -1.076 113.482 114.554 0.007 0.000 2.923 85 T HA 0.341 4.690 4.350 -0.002 0.000 0.281 85 T C 1.252 175.983 174.700 0.050 0.000 0.995 85 T CA -0.675 61.437 62.100 0.020 0.000 0.985 85 T CB 0.285 69.100 68.868 -0.088 0.000 1.114 85 T HN 0.354 nan 8.240 nan 0.000 0.548 86 F N -0.121 119.908 119.950 0.132 0.000 2.287 86 F HA -0.054 4.472 4.527 -0.002 0.000 0.301 86 F C 2.096 178.084 175.800 0.313 0.000 1.069 86 F CA 0.820 58.958 58.000 0.230 0.000 1.372 86 F CB -1.298 37.814 39.000 0.187 0.000 1.056 86 F HN 0.313 nan 8.300 nan 0.000 0.523 87 V N 1.248 121.045 119.914 -0.194 0.000 2.594 87 V HA -0.208 3.911 4.120 -0.002 0.000 0.253 87 V C 1.039 177.120 176.094 -0.023 0.000 1.069 87 V CA 2.400 64.662 62.300 -0.065 0.000 1.082 87 V CB -0.591 31.086 31.823 -0.244 0.000 0.680 87 V HN 0.412 nan 8.190 nan 0.000 0.469 88 D N -0.021 120.364 120.400 -0.025 0.000 2.525 88 D HA 0.302 4.941 4.640 -0.002 0.000 0.229 88 D C 0.264 176.568 176.300 0.007 0.000 1.202 88 D CA 0.176 54.132 54.000 -0.073 0.000 0.828 88 D CB 0.444 41.166 40.800 -0.129 0.000 1.008 88 D HN 0.445 nan 8.370 nan 0.000 0.493 89 M N -0.026 119.662 119.600 0.146 0.000 2.777 89 M HA 0.302 4.781 4.480 -0.002 0.000 0.307 89 M C -0.525 175.896 176.300 0.203 0.000 1.228 89 M CA -0.735 54.677 55.300 0.186 0.000 0.871 89 M CB 2.095 34.866 32.600 0.286 0.000 1.721 89 M HN -0.307 nan 8.290 nan 0.000 0.487 90 D N 0.187 120.688 120.400 0.168 0.000 2.497 90 D HA 0.557 5.196 4.640 -0.002 0.000 0.243 90 D C -2.558 173.834 176.300 0.154 0.000 1.039 90 D CA -1.301 52.786 54.000 0.144 0.000 1.052 90 D CB 1.020 41.873 40.800 0.089 0.000 1.344 90 D HN 0.144 nan 8.370 nan 0.000 0.553 91 P HA 0.182 nan 4.420 nan 0.000 0.271 91 P C -1.826 175.511 177.300 0.062 0.000 1.218 91 P CA -0.835 62.321 63.100 0.093 0.000 0.780 91 P CB 0.312 32.048 31.700 0.059 0.000 0.901 92 P HA 0.057 nan 4.420 nan 0.000 0.252 92 P C 0.768 178.114 177.300 0.076 0.000 1.218 92 P CA 0.715 63.842 63.100 0.045 0.000 0.807 92 P CB 0.382 32.088 31.700 0.010 0.000 1.072 93 E N -0.432 119.817 120.200 0.081 0.000 2.130 93 E HA -0.235 4.114 4.350 -0.002 0.000 0.196 93 E C 2.142 178.858 176.600 0.193 0.000 0.998 93 E CA 1.096 57.570 56.400 0.123 0.000 0.806 93 E CB -0.993 28.769 29.700 0.103 0.000 0.738 93 E HN 0.501 nan 8.360 nan 0.000 0.459 94 H N 0.016 119.146 119.070 0.099 0.000 2.251 94 H HA -0.154 4.401 4.556 -0.001 0.000 0.294 94 H C 1.733 177.069 175.328 0.013 0.000 1.078 94 H CA 1.711 57.818 56.048 0.098 0.000 1.246 94 H CB 0.045 29.829 29.762 0.036 0.000 1.358 94 H HN 0.118 nan 8.280 nan 0.000 0.488 95 M N 0.215 119.612 119.600 -0.339 0.000 2.319 95 M HA -0.114 4.366 4.480 -0.002 0.000 0.265 95 M C 2.236 178.404 176.300 -0.220 0.000 1.068 95 M CA 1.279 56.332 55.300 -0.410 0.000 1.118 95 M CB -1.354 31.110 32.600 -0.228 0.000 1.395 95 M HN 0.461 nan 8.290 nan 0.000 0.435 96 H N 0.073 119.054 119.070 -0.148 0.000 2.387 96 H HA -0.169 4.386 4.556 -0.002 0.000 0.299 96 H C 2.149 177.415 175.328 -0.102 0.000 1.099 96 H CA 2.382 58.375 56.048 -0.092 0.000 1.315 96 H CB 0.167 29.908 29.762 -0.035 0.000 1.380 96 H HN 0.520 nan 8.280 nan 0.000 0.513 97 Q N -0.372 119.353 119.800 -0.124 0.000 2.226 97 Q HA -0.036 4.303 4.340 -0.002 0.000 0.199 97 Q C 2.520 178.304 176.000 -0.360 0.000 0.945 97 Q CA 0.334 56.050 55.803 -0.144 0.000 0.861 97 Q CB 0.076 28.884 28.738 0.117 0.000 0.953 97 Q HN 0.399 nan 8.270 nan 0.000 0.490 98 R N 0.018 120.122 120.500 -0.660 0.000 2.117 98 R HA -0.121 4.218 4.340 -0.002 0.000 0.243 98 R C 1.971 177.918 176.300 -0.588 0.000 1.143 98 R CA 1.906 57.332 56.100 -1.124 0.000 0.968 98 R CB -0.186 29.438 30.300 -1.126 0.000 0.863 98 R HN 0.136 nan 8.270 nan 0.000 0.444 99 S N 0.455 115.914 115.700 -0.401 0.000 2.465 99 S HA -0.126 4.343 4.470 -0.002 0.000 0.241 99 S C 1.664 176.149 174.600 -0.191 0.000 1.000 99 S CA 1.391 59.440 58.200 -0.253 0.000 0.964 99 S CB -0.104 62.966 63.200 -0.216 0.000 0.763 99 S HN 0.392 nan 8.310 nan 0.000 0.512 100 M N 0.609 120.085 119.600 -0.205 0.000 2.394 100 M HA -0.012 4.467 4.480 -0.002 0.000 0.264 100 M C 1.768 178.035 176.300 -0.055 0.000 1.073 100 M CA 0.949 56.176 55.300 -0.121 0.000 1.111 100 M CB -0.183 32.357 32.600 -0.100 0.000 1.401 100 M HN 0.384 nan 8.290 nan 0.000 0.448 101 V N -4.788 115.098 119.914 -0.046 0.000 3.502 101 V HA 0.174 4.293 4.120 -0.002 0.000 0.288 101 V C 1.452 177.652 176.094 0.176 0.000 1.461 101 V CA 0.113 62.465 62.300 0.087 0.000 1.029 101 V CB -0.246 31.713 31.823 0.227 0.000 0.843 101 V HN 0.257 nan 8.190 nan 0.000 0.438 102 E N 1.868 122.107 120.200 0.065 0.000 2.085 102 E HA -0.137 4.212 4.350 -0.002 0.000 0.194 102 E C -0.279 176.404 176.600 0.137 0.000 0.994 102 E CA 2.350 58.831 56.400 0.134 0.000 0.801 102 E CB -1.001 28.687 29.700 -0.021 0.000 0.743 102 E HN 0.544 nan 8.360 nan 0.000 0.453 103 P HA -0.202 nan 4.420 nan 0.000 0.218 103 P C 1.044 178.307 177.300 -0.063 0.000 1.154 103 P CA 1.956 65.045 63.100 -0.019 0.000 0.872 103 P CB -0.162 31.513 31.700 -0.043 0.000 0.790 104 T N -1.953 112.500 114.554 -0.169 0.000 2.915 104 T HA -0.066 4.283 4.350 -0.002 0.000 0.269 104 T C 0.901 175.329 174.700 -0.453 0.000 1.071 104 T CA 1.061 62.920 62.100 -0.402 0.000 1.132 104 T CB -0.728 67.716 68.868 -0.706 0.000 0.878 104 T HN 0.133 nan 8.240 nan 0.000 0.479 105 F N 1.869 121.840 119.950 0.034 0.000 2.641 105 F HA 0.232 4.759 4.527 -0.001 0.000 0.302 105 F C 1.443 177.302 175.800 0.099 0.000 1.098 105 F CA -0.821 57.219 58.000 0.067 0.000 1.318 105 F CB -0.601 38.440 39.000 0.068 0.000 1.035 105 F HN 0.007 nan 8.300 nan 0.000 0.551 106 T N -2.266 112.382 114.554 0.157 0.000 2.860 106 T HA 0.113 4.462 4.350 -0.002 0.000 0.299 106 T C -1.654 173.022 174.700 -0.041 0.000 1.045 106 T CA -1.475 60.669 62.100 0.072 0.000 1.071 106 T CB 1.224 70.096 68.868 0.006 0.000 0.985 106 T HN -0.172 nan 8.240 nan 0.000 0.537 107 P HA -0.136 nan 4.420 nan 0.000 0.214 107 P C 1.562 178.773 177.300 -0.147 0.000 1.163 107 P CA 1.221 64.102 63.100 -0.366 0.000 0.889 107 P CB 0.055 31.496 31.700 -0.432 0.000 0.790 108 E N -0.141 119.997 120.200 -0.104 0.000 2.058 108 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 108 E C 1.995 178.571 176.600 -0.040 0.000 0.997 108 E CA 1.728 58.092 56.400 -0.061 0.000 0.801 108 E CB -1.172 28.497 29.700 -0.051 0.000 0.746 108 E HN 0.067 nan 8.360 nan 0.000 0.450 109 A N -0.036 122.762 122.820 -0.036 0.000 1.940 109 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 109 A C 2.486 180.063 177.584 -0.012 0.000 1.176 109 A CA 1.711 53.730 52.037 -0.032 0.000 0.631 109 A CB -0.690 18.282 19.000 -0.047 0.000 0.814 109 A HN 0.225 nan 8.150 nan 0.000 0.446 110 V N -0.087 119.831 119.914 0.007 0.000 2.453 110 V HA -0.215 3.904 4.120 -0.002 0.000 0.247 110 V C 2.406 178.521 176.094 0.035 0.000 1.048 110 V CA 2.070 64.396 62.300 0.043 0.000 1.049 110 V CB -0.586 31.290 31.823 0.088 0.000 0.672 110 V HN 0.513 nan 8.190 nan 0.000 0.457 111 K N 0.436 120.840 120.400 0.007 0.000 2.063 111 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 111 K C 1.894 178.506 176.600 0.020 0.000 1.048 111 K CA 1.656 57.949 56.287 0.009 0.000 0.928 111 K CB -0.285 32.209 32.500 -0.010 0.000 0.713 111 K HN 0.456 nan 8.250 nan 0.000 0.442 112 N N 0.884 119.592 118.700 0.014 0.000 2.459 112 N HA -0.086 4.653 4.740 -0.002 0.000 0.181 112 N C 1.614 177.152 175.510 0.046 0.000 1.046 112 N CA 0.735 53.797 53.050 0.020 0.000 0.904 112 N CB 0.003 38.491 38.487 0.003 0.000 0.964 112 N HN 0.194 nan 8.380 nan 0.000 0.444 113 L N 0.347 121.608 121.223 0.064 0.000 2.341 113 L HA -0.037 4.302 4.340 -0.002 0.000 0.214 113 L C 2.357 179.310 176.870 0.139 0.000 1.115 113 L CA 0.256 55.173 54.840 0.127 0.000 0.820 113 L CB -0.166 41.976 42.059 0.138 0.000 0.944 113 L HN -0.002 nan 8.230 nan 0.000 0.452 114 Q N 1.298 121.147 119.800 0.081 0.000 2.065 114 Q HA -0.226 4.113 4.340 -0.002 0.000 0.213 114 Q C -0.629 175.400 176.000 0.048 0.000 1.012 114 Q CA 2.530 58.366 55.803 0.056 0.000 0.876 114 Q CB -1.473 27.291 28.738 0.043 0.000 0.954 114 Q HN 0.225 nan 8.270 nan 0.000 0.413 115 P HA -0.152 nan 4.420 nan 0.000 0.216 115 P C 0.863 178.210 177.300 0.078 0.000 1.150 115 P CA 1.403 64.538 63.100 0.058 0.000 0.837 115 P CB -0.359 31.378 31.700 0.061 0.000 0.786 116 Y N 0.170 120.481 120.300 0.019 0.000 2.163 116 Y HA -0.147 4.402 4.550 -0.002 0.000 0.288 116 Y C 2.077 177.998 175.900 0.036 0.000 1.136 116 Y CA 1.325 59.440 58.100 0.026 0.000 1.147 116 Y CB -0.651 37.824 38.460 0.025 0.000 0.987 116 Y HN -0.217 nan 8.280 nan 0.000 0.509 117 I N 0.378 120.779 120.570 -0.282 0.000 2.286 117 I HA -0.297 3.872 4.170 -0.002 0.000 0.248 117 I C 2.387 178.370 176.117 -0.223 0.000 1.115 117 I CA 1.573 62.677 61.300 -0.327 0.000 1.392 117 I CB -0.431 37.508 38.000 -0.102 0.000 1.065 117 I HN 0.311 nan 8.210 nan 0.000 0.418 118 Q N 1.251 120.983 119.800 -0.114 0.000 2.079 118 Q HA -0.211 4.128 4.340 -0.002 0.000 0.200 118 Q C 2.274 178.231 176.000 -0.071 0.000 0.974 118 Q CA 1.621 57.386 55.803 -0.064 0.000 0.840 118 Q CB -0.258 28.467 28.738 -0.022 0.000 0.898 118 Q HN 0.279 nan 8.270 nan 0.000 0.430 119 R N -1.053 119.402 120.500 -0.076 0.000 2.120 119 R HA -0.106 4.233 4.340 -0.002 0.000 0.234 119 R C 1.752 178.014 176.300 -0.063 0.000 1.123 119 R CA 1.770 57.845 56.100 -0.041 0.000 0.975 119 R CB -0.237 30.073 30.300 0.015 0.000 0.866 119 R HN 0.286 nan 8.270 nan 0.000 0.446 120 T N 0.210 114.656 114.554 -0.179 0.000 2.737 120 T HA -0.074 4.275 4.350 -0.002 0.000 0.265 120 T C 1.798 176.450 174.700 -0.080 0.000 1.038 120 T CA 1.422 63.432 62.100 -0.149 0.000 1.144 120 T CB -0.085 68.574 68.868 -0.348 0.000 0.866 120 T HN 0.030 nan 8.240 nan 0.000 0.434 121 V N 1.987 121.846 119.914 -0.091 0.000 2.307 121 V HA -0.159 3.960 4.120 -0.002 0.000 0.245 121 V C 2.397 178.531 176.094 0.067 0.000 1.045 121 V CA 1.689 63.995 62.300 0.010 0.000 1.024 121 V CB -0.582 31.253 31.823 0.019 0.000 0.651 121 V HN 0.397 nan 8.190 nan 0.000 0.449 122 D N 0.201 120.601 120.400 -0.000 0.000 2.116 122 D HA -0.180 4.459 4.640 -0.002 0.000 0.193 122 D C 1.936 178.230 176.300 -0.009 0.000 0.998 122 D CA 1.592 55.577 54.000 -0.025 0.000 0.836 122 D CB -0.364 40.416 40.800 -0.034 0.000 0.951 122 D HN 0.418 nan 8.370 nan 0.000 0.449 123 D N -0.042 120.369 120.400 0.018 0.000 2.144 123 D HA -0.078 4.561 4.640 -0.002 0.000 0.199 123 D C 2.355 178.697 176.300 0.070 0.000 0.984 123 D CA 0.365 54.393 54.000 0.046 0.000 0.834 123 D CB -0.244 40.602 40.800 0.078 0.000 0.955 123 D HN 0.236 nan 8.370 nan 0.000 0.465 124 L N 0.167 121.442 121.223 0.086 0.000 2.109 124 L HA -0.062 4.277 4.340 -0.002 0.000 0.207 124 L C 2.519 179.466 176.870 0.128 0.000 1.086 124 L CA 0.440 55.349 54.840 0.115 0.000 0.760 124 L CB -0.208 41.909 42.059 0.097 0.000 0.910 124 L HN 0.004 nan 8.230 nan 0.000 0.437 125 L N -0.292 120.988 121.223 0.095 0.000 2.131 125 L HA -0.224 4.115 4.340 -0.002 0.000 0.210 125 L C 2.581 179.418 176.870 -0.054 0.000 1.092 125 L CA 1.110 55.914 54.840 -0.060 0.000 0.759 125 L CB -0.283 41.636 42.059 -0.233 0.000 0.903 125 L HN 0.308 nan 8.230 nan 0.000 0.435 126 E N 0.125 120.302 120.200 -0.038 0.000 2.112 126 E HA -0.204 4.145 4.350 -0.002 0.000 0.190 126 E C 2.119 178.743 176.600 0.040 0.000 0.979 126 E CA 1.074 57.463 56.400 -0.018 0.000 0.814 126 E CB 0.008 29.697 29.700 -0.019 0.000 0.762 126 E HN 0.345 nan 8.360 nan 0.000 0.460 127 Q N -0.468 119.365 119.800 0.056 0.000 2.291 127 Q HA -0.072 4.267 4.340 -0.002 0.000 0.206 127 Q C 2.011 178.051 176.000 0.067 0.000 0.976 127 Q CA 1.446 57.292 55.803 0.073 0.000 0.875 127 Q CB -0.076 28.719 28.738 0.094 0.000 0.927 127 Q HN 0.389 nan 8.270 nan 0.000 0.450 128 M N 0.081 119.708 119.600 0.045 0.000 2.115 128 M HA -0.159 4.320 4.480 -0.002 0.000 0.261 128 M C 2.183 178.486 176.300 0.005 0.000 1.079 128 M CA 1.362 56.649 55.300 -0.022 0.000 1.143 128 M CB -0.046 32.466 32.600 -0.147 0.000 1.332 128 M HN -0.042 nan 8.290 nan 0.000 0.421 129 K N 0.086 120.552 120.400 0.110 0.000 2.074 129 K HA -0.269 4.050 4.320 -0.002 0.000 0.209 129 K C 1.742 178.481 176.600 0.232 0.000 1.048 129 K CA 1.922 58.371 56.287 0.271 0.000 0.926 129 K CB -0.295 32.396 32.500 0.319 0.000 0.713 129 K HN 0.485 nan 8.250 nan 0.000 0.444 130 Q N 0.169 120.054 119.800 0.141 0.000 2.291 130 Q HA -0.099 4.240 4.340 -0.002 0.000 0.205 130 Q C 1.976 178.045 176.000 0.115 0.000 0.970 130 Q CA 1.189 57.059 55.803 0.113 0.000 0.876 130 Q CB 0.154 28.940 28.738 0.080 0.000 0.935 130 Q HN 0.274 nan 8.270 nan 0.000 0.455 131 K N -0.417 120.060 120.400 0.128 0.000 2.076 131 K HA -0.021 4.298 4.320 -0.002 0.000 0.204 131 K C 0.505 177.193 176.600 0.146 0.000 1.051 131 K CA 0.810 57.169 56.287 0.120 0.000 0.949 131 K CB -0.013 32.553 32.500 0.109 0.000 0.726 131 K HN 0.303 nan 8.250 nan 0.000 0.443 132 G N 0.008 108.964 108.800 0.260 0.000 2.881 132 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.681 132 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.681 132 G C 0.143 175.065 174.900 0.036 0.000 1.567 132 G CA -0.266 44.952 45.100 0.196 0.000 1.013 132 G HN 0.495 nan 8.290 nan 0.000 0.580 133 C N 0.194 119.332 119.300 -0.270 0.000 2.638 133 C HA 0.817 5.276 4.460 -0.002 0.000 0.282 133 C C 2.276 177.138 174.990 -0.212 0.000 1.473 133 C CA 0.176 59.020 59.018 -0.289 0.000 1.781 133 C CB -0.627 26.771 27.740 -0.570 0.000 2.780 133 C HN 1.915 nan 8.230 nan 0.000 0.531 134 A N 2.990 125.730 122.820 -0.135 0.000 1.873 134 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 134 A C 1.976 179.513 177.584 -0.077 0.000 1.193 134 A CA 2.139 54.119 52.037 -0.096 0.000 0.629 134 A CB -0.555 18.413 19.000 -0.053 0.000 0.826 134 A HN 0.745 nan 8.150 nan 0.000 0.447 135 N N -0.124 118.541 118.700 -0.059 0.000 2.398 135 N HA 0.277 5.016 4.740 -0.002 0.000 0.188 135 N C 0.696 176.176 175.510 -0.051 0.000 1.122 135 N CA 0.949 53.972 53.050 -0.045 0.000 0.866 135 N CB 0.579 39.049 38.487 -0.028 0.000 0.970 135 N HN 0.647 nan 8.380 nan 0.000 0.462 136 G N 0.937 109.693 108.800 -0.073 0.000 2.356 136 G HA2 0.057 4.016 3.960 -0.002 0.000 0.288 136 G HA3 0.057 4.016 3.960 -0.002 0.000 0.288 136 G C -3.318 171.526 174.900 -0.093 0.000 1.302 136 G CA -0.842 44.214 45.100 -0.073 0.000 0.887 136 G HN -0.122 nan 8.290 nan 0.000 0.521 137 P HA 0.588 nan 4.420 nan 0.000 0.278 137 P C -0.141 177.141 177.300 -0.030 0.000 1.258 137 P CA -0.458 62.599 63.100 -0.072 0.000 0.811 137 P CB 1.678 33.343 31.700 -0.058 0.000 1.063 138 V N -2.768 117.148 119.914 0.005 0.000 2.864 138 V HA 0.503 4.622 4.120 -0.002 0.000 0.314 138 V C -0.221 175.888 176.094 0.024 0.000 1.073 138 V CA -1.061 61.257 62.300 0.030 0.000 0.956 138 V CB 1.662 33.531 31.823 0.077 0.000 1.023 138 V HN 0.340 nan 8.190 nan 0.000 0.435 139 D N 1.590 122.000 120.400 0.016 0.000 2.382 139 D HA 0.114 4.753 4.640 -0.002 0.000 0.259 139 D C 0.662 176.974 176.300 0.019 0.000 1.224 139 D CA 0.184 54.189 54.000 0.010 0.000 0.894 139 D CB 1.377 42.180 40.800 0.005 0.000 1.127 139 D HN 0.737 nan 8.370 nan 0.000 0.487 140 L N 4.701 125.935 121.223 0.018 0.000 2.141 140 L HA -0.134 4.205 4.340 -0.002 0.000 0.209 140 L C 1.917 178.834 176.870 0.078 0.000 1.094 140 L CA 1.006 55.870 54.840 0.039 0.000 0.763 140 L CB 0.151 42.231 42.059 0.035 0.000 0.908 140 L HN 0.356 nan 8.230 nan 0.000 0.437 141 V N 0.018 119.956 119.914 0.040 0.000 2.261 141 V HA -0.317 3.802 4.120 -0.002 0.000 0.246 141 V C 2.532 178.630 176.094 0.007 0.000 1.047 141 V CA 2.274 64.587 62.300 0.021 0.000 1.015 141 V CB -0.716 31.106 31.823 -0.002 0.000 0.642 141 V HN 0.501 nan 8.190 nan 0.000 0.446 142 K N -0.132 120.272 120.400 0.008 0.000 2.097 142 K HA -0.172 4.147 4.320 -0.002 0.000 0.205 142 K C 1.978 178.585 176.600 0.010 0.000 1.050 142 K CA 1.433 57.722 56.287 0.004 0.000 0.938 142 K CB -0.012 32.493 32.500 0.009 0.000 0.718 142 K HN 0.421 nan 8.250 nan 0.000 0.442 143 E N -1.093 119.128 120.200 0.034 0.000 2.385 143 E HA -0.047 4.302 4.350 -0.002 0.000 0.194 143 E C 0.981 177.647 176.600 0.110 0.000 1.013 143 E CA 0.616 57.046 56.400 0.051 0.000 0.866 143 E CB 0.232 29.956 29.700 0.041 0.000 0.832 143 E HN 0.340 nan 8.360 nan 0.000 0.500 144 F N -0.225 119.661 119.950 -0.106 0.000 1.975 144 F HA 0.343 4.869 4.527 -0.002 0.000 0.259 144 F C 1.920 177.640 175.800 -0.132 0.000 1.011 144 F CA 0.712 58.632 58.000 -0.133 0.000 1.196 144 F CB -0.491 38.435 39.000 -0.124 0.000 1.427 144 F HN -0.116 nan 8.300 nan 0.000 0.669 145 A N 0.848 123.633 122.820 -0.057 0.000 1.986 145 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 145 A C 1.940 179.406 177.584 -0.196 0.000 1.171 145 A CA 2.215 54.162 52.037 -0.151 0.000 0.640 145 A CB -1.031 17.968 19.000 -0.001 0.000 0.811 145 A HN 0.509 nan 8.150 nan 0.000 0.451 146 L N 0.036 121.168 121.223 -0.152 0.000 2.084 146 L HA 0.102 4.441 4.340 -0.002 0.000 0.202 146 L C -0.986 175.765 176.870 -0.198 0.000 1.074 146 L CA 1.814 56.574 54.840 -0.134 0.000 0.757 146 L CB -1.077 40.939 42.059 -0.072 0.000 0.918 146 L HN 0.128 nan 8.230 nan 0.000 0.444 147 P HA -0.086 nan 4.420 nan 0.000 0.218 147 P C 2.101 179.020 177.300 -0.636 0.000 1.149 147 P CA 1.171 63.921 63.100 -0.583 0.000 0.817 147 P CB -0.026 31.206 31.700 -0.780 0.000 0.785 148 V N 1.956 121.540 119.914 -0.550 0.000 2.233 148 V HA -0.163 3.956 4.120 -0.002 0.000 0.247 148 V C -0.191 175.758 176.094 -0.241 0.000 1.050 148 V CA 3.124 65.144 62.300 -0.467 0.000 1.010 148 V CB -2.393 29.036 31.823 -0.657 0.000 0.637 148 V HN 0.221 nan 8.190 nan 0.000 0.444 149 P HA -0.049 nan 4.420 nan 0.000 0.218 149 P C 1.849 179.121 177.300 -0.046 0.000 1.152 149 P CA 1.500 64.546 63.100 -0.091 0.000 0.826 149 P CB -0.043 31.602 31.700 -0.092 0.000 0.790 150 S N -0.568 115.105 115.700 -0.046 0.000 2.356 150 S HA -0.165 4.304 4.470 -0.002 0.000 0.223 150 S C 1.971 176.729 174.600 0.263 0.000 1.032 150 S CA 1.209 59.415 58.200 0.011 0.000 1.005 150 S CB -1.241 62.031 63.200 0.119 0.000 0.867 150 S HN 0.076 nan 8.310 nan 0.000 0.449 151 Y N 1.363 121.718 120.300 0.091 0.000 2.274 151 Y HA 0.042 4.591 4.550 -0.001 0.000 0.290 151 Y C 2.068 178.099 175.900 0.217 0.000 1.145 151 Y CA -0.252 57.955 58.100 0.179 0.000 1.203 151 Y CB -0.806 37.728 38.460 0.124 0.000 0.984 151 Y HN 0.237 nan 8.280 nan 0.000 0.533 152 I N -1.313 119.443 120.570 0.310 0.000 2.233 152 I HA -0.236 3.933 4.170 -0.002 0.000 0.243 152 I C 2.242 178.509 176.117 0.249 0.000 1.093 152 I CA 0.890 62.381 61.300 0.317 0.000 1.380 152 I CB -0.314 37.796 38.000 0.183 0.000 1.067 152 I HN 0.074 nan 8.210 nan 0.000 0.413 153 I N -0.021 120.629 120.570 0.133 0.000 2.394 153 I HA -0.287 3.882 4.170 -0.002 0.000 0.251 153 I C 2.200 178.382 176.117 0.108 0.000 1.136 153 I CA 1.761 63.112 61.300 0.084 0.000 1.425 153 I CB -0.422 37.559 38.000 -0.031 0.000 1.079 153 I HN 0.111 nan 8.210 nan 0.000 0.425 154 Y N 0.501 120.869 120.300 0.113 0.000 2.220 154 Y HA -0.151 4.398 4.550 -0.001 0.000 0.291 154 Y C 2.737 178.681 175.900 0.074 0.000 1.129 154 Y CA 1.716 59.862 58.100 0.076 0.000 1.161 154 Y CB -1.324 37.155 38.460 0.032 0.000 0.997 154 Y HN 0.117 nan 8.280 nan 0.000 0.522 155 T N 0.474 115.188 114.554 0.266 0.000 2.777 155 T HA -0.135 4.214 4.350 -0.002 0.000 0.266 155 T C 2.181 176.919 174.700 0.064 0.000 1.040 155 T CA 1.143 63.330 62.100 0.144 0.000 1.141 155 T CB -0.515 68.447 68.868 0.157 0.000 0.868 155 T HN 0.193 nan 8.240 nan 0.000 0.444 156 L N 0.432 121.704 121.223 0.081 0.000 2.083 156 L HA -0.040 4.300 4.340 -0.002 0.000 0.209 156 L C 2.414 179.307 176.870 0.038 0.000 1.083 156 L CA 1.102 55.952 54.840 0.017 0.000 0.752 156 L CB -0.508 41.565 42.059 0.023 0.000 0.899 156 L HN 0.279 nan 8.230 nan 0.000 0.433 157 L N -0.868 120.422 121.223 0.110 0.000 2.141 157 L HA -0.070 4.269 4.340 -0.002 0.000 0.209 157 L C 1.558 178.499 176.870 0.119 0.000 1.094 157 L CA 1.254 56.175 54.840 0.136 0.000 0.763 157 L CB -0.347 41.837 42.059 0.209 0.000 0.908 157 L HN 0.539 nan 8.230 nan 0.000 0.437 158 G N -1.428 107.442 108.800 0.117 0.000 2.370 158 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.174 158 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.174 158 G C -0.001 174.969 174.900 0.116 0.000 1.002 158 G CA -0.358 44.797 45.100 0.092 0.000 0.730 158 G HN -0.019 nan 8.290 nan 0.000 0.497 159 V N 3.658 123.659 119.914 0.145 0.000 2.521 159 V HA 0.354 4.473 4.120 -0.002 0.000 0.286 159 V C -1.063 175.070 176.094 0.064 0.000 1.034 159 V CA -0.839 61.531 62.300 0.116 0.000 1.045 159 V CB 0.974 32.781 31.823 -0.026 0.000 0.974 159 V HN 0.282 nan 8.190 nan 0.000 0.480 160 P HA 0.051 nan 4.420 nan 0.000 0.275 160 P C 0.777 178.093 177.300 0.027 0.000 1.228 160 P CA -0.342 62.798 63.100 0.067 0.000 0.786 160 P CB 0.669 32.412 31.700 0.072 0.000 0.927 161 F N 4.376 124.303 119.950 -0.039 0.000 2.063 161 F HA -0.350 4.176 4.527 -0.002 0.000 0.297 161 F C 1.625 177.363 175.800 -0.103 0.000 1.099 161 F CA 2.347 60.306 58.000 -0.069 0.000 1.220 161 F CB -1.489 37.494 39.000 -0.028 0.000 0.972 161 F HN 0.273 nan 8.300 nan 0.000 0.487 162 N N -0.089 118.230 118.700 -0.634 0.000 2.513 162 N HA -0.148 4.591 4.740 -0.002 0.000 0.187 162 N C 0.760 175.995 175.510 -0.459 0.000 1.056 162 N CA 1.272 53.897 53.050 -0.707 0.000 0.907 162 N CB -0.197 38.147 38.487 -0.238 0.000 0.954 162 N HN 0.421 nan 8.380 nan 0.000 0.445 163 D N -0.852 119.335 120.400 -0.354 0.000 2.379 163 D HA 0.110 4.749 4.640 -0.002 0.000 0.208 163 D C 1.683 177.745 176.300 -0.398 0.000 1.065 163 D CA -0.005 53.816 54.000 -0.298 0.000 0.848 163 D CB 0.207 40.876 40.800 -0.218 0.000 0.949 163 D HN 0.236 nan 8.370 nan 0.000 0.509 164 L N 0.707 121.644 121.223 -0.475 0.000 2.042 164 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 164 L C 2.390 179.033 176.870 -0.378 0.000 1.076 164 L CA 1.322 55.846 54.840 -0.528 0.000 0.749 164 L CB -0.308 41.263 42.059 -0.814 0.000 0.893 164 L HN 0.032 nan 8.230 nan 0.000 0.432 165 E N -0.444 119.567 120.200 -0.315 0.000 2.023 165 E HA -0.290 4.059 4.350 -0.002 0.000 0.196 165 E C 2.148 178.750 176.600 0.004 0.000 1.003 165 E CA 1.767 58.135 56.400 -0.054 0.000 0.809 165 E CB -0.248 29.427 29.700 -0.042 0.000 0.755 165 E HN 0.399 nan 8.360 nan 0.000 0.449 166 Y N 1.092 121.302 120.300 -0.150 0.000 2.097 166 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 166 Y C 1.947 177.767 175.900 -0.133 0.000 1.152 166 Y CA 1.653 59.680 58.100 -0.121 0.000 1.136 166 Y CB -0.325 38.051 38.460 -0.139 0.000 0.975 166 Y HN 0.029 nan 8.280 nan 0.000 0.498 167 L N -0.839 120.210 121.223 -0.290 0.000 2.131 167 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 167 L C 2.356 179.138 176.870 -0.146 0.000 1.092 167 L CA 1.751 56.326 54.840 -0.442 0.000 0.759 167 L CB -0.827 40.710 42.059 -0.870 0.000 0.903 167 L HN 0.250 nan 8.230 nan 0.000 0.435 168 T N -1.188 113.375 114.554 0.015 0.000 2.821 168 T HA -0.250 4.099 4.350 -0.002 0.000 0.267 168 T C 1.858 176.602 174.700 0.073 0.000 1.046 168 T CA 1.303 63.551 62.100 0.247 0.000 1.139 168 T CB -0.042 69.030 68.868 0.340 0.000 0.871 168 T HN 0.368 nan 8.240 nan 0.000 0.454 169 Q N 0.021 119.797 119.800 -0.041 0.000 2.123 169 Q HA -0.118 4.221 4.340 -0.002 0.000 0.199 169 Q C 2.312 178.225 176.000 -0.145 0.000 0.966 169 Q CA 0.921 56.673 55.803 -0.085 0.000 0.845 169 Q CB 0.047 28.724 28.738 -0.101 0.000 0.907 169 Q HN 0.376 nan 8.270 nan 0.000 0.439 170 Q N 0.570 120.204 119.800 -0.276 0.000 2.050 170 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 170 Q C 1.728 177.684 176.000 -0.073 0.000 0.980 170 Q CA 1.520 57.176 55.803 -0.245 0.000 0.840 170 Q CB -0.539 27.974 28.738 -0.374 0.000 0.898 170 Q HN 0.376 nan 8.270 nan 0.000 0.424 171 N N 0.504 119.202 118.700 -0.003 0.000 2.289 171 N HA -0.110 4.629 4.740 -0.002 0.000 0.184 171 N C 1.400 176.908 175.510 -0.003 0.000 1.016 171 N CA 1.243 54.315 53.050 0.036 0.000 0.872 171 N CB -0.032 38.501 38.487 0.076 0.000 0.973 171 N HN 0.231 nan 8.380 nan 0.000 0.433 172 A N 0.645 123.458 122.820 -0.013 0.000 1.855 172 A HA 0.022 4.341 4.320 -0.002 0.000 0.213 172 A C 2.169 179.741 177.584 -0.019 0.000 1.195 172 A CA 0.882 52.907 52.037 -0.019 0.000 0.610 172 A CB -0.625 18.364 19.000 -0.018 0.000 0.837 172 A HN 0.317 nan 8.150 nan 0.000 0.444 173 I N -0.436 120.119 120.570 -0.025 0.000 2.248 173 I HA -0.298 3.871 4.170 -0.002 0.000 0.248 173 I C 2.668 178.780 176.117 -0.007 0.000 1.107 173 I CA 1.828 63.116 61.300 -0.019 0.000 1.373 173 I CB -0.709 37.274 38.000 -0.028 0.000 1.055 173 I HN 0.440 nan 8.210 nan 0.000 0.418 174 R N 1.161 121.660 120.500 -0.001 0.000 2.103 174 R HA -0.195 4.145 4.340 -0.002 0.000 0.242 174 R C 1.953 178.258 176.300 0.009 0.000 1.142 174 R CA 2.367 58.478 56.100 0.018 0.000 0.960 174 R CB -0.163 30.162 30.300 0.042 0.000 0.858 174 R HN 0.513 nan 8.270 nan 0.000 0.439 175 T N -1.927 112.624 114.554 -0.006 0.000 3.054 175 T HA 0.187 4.536 4.350 -0.002 0.000 0.255 175 T C 0.300 174.990 174.700 -0.016 0.000 1.035 175 T CA -0.616 61.476 62.100 -0.014 0.000 0.941 175 T CB -0.017 68.835 68.868 -0.027 0.000 1.026 175 T HN 0.003 nan 8.240 nan 0.000 0.533 176 N N 2.057 120.749 118.700 -0.013 0.000 2.454 176 N HA 0.255 4.994 4.740 -0.002 0.000 0.260 176 N C 1.494 176.997 175.510 -0.011 0.000 1.218 176 N CA 0.329 53.371 53.050 -0.013 0.000 0.904 176 N CB 1.166 39.647 38.487 -0.011 0.000 1.065 176 N HN 0.411 nan 8.380 nan 0.000 0.462 177 G N 0.574 109.367 108.800 -0.013 0.000 2.448 177 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.218 177 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.218 177 G C 1.328 176.223 174.900 -0.009 0.000 1.135 177 G CA 0.893 45.985 45.100 -0.013 0.000 0.784 177 G HN 0.600 nan 8.290 nan 0.000 0.543 178 S N -0.094 115.602 115.700 -0.007 0.000 2.527 178 S HA 0.203 4.672 4.470 -0.002 0.000 0.222 178 S C 1.162 175.760 174.600 -0.003 0.000 0.985 178 S CA 0.188 58.385 58.200 -0.005 0.000 0.921 178 S CB -0.045 63.153 63.200 -0.004 0.000 0.772 178 S HN 0.068 nan 8.310 nan 0.000 0.529 179 S N 2.987 118.686 115.700 -0.003 0.000 2.572 179 S HA 0.357 4.826 4.470 -0.002 0.000 0.279 179 S C 0.645 175.246 174.600 0.001 0.000 1.341 179 S CA -0.064 58.136 58.200 -0.000 0.000 1.043 179 S CB 0.880 64.080 63.200 -0.001 0.000 0.887 179 S HN 0.749 nan 8.310 nan 0.000 0.516 180 T N -0.050 114.506 114.554 0.004 0.000 2.816 180 T HA 0.549 4.898 4.350 -0.002 0.000 0.282 180 T C 1.481 176.185 174.700 0.006 0.000 0.993 180 T CA -0.407 61.695 62.100 0.005 0.000 0.994 180 T CB 0.815 69.687 68.868 0.006 0.000 1.025 180 T HN 0.534 nan 8.240 nan 0.000 0.529 181 A N 1.186 124.010 122.820 0.007 0.000 1.892 181 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 181 A C 2.559 180.150 177.584 0.011 0.000 1.188 181 A CA 1.870 53.912 52.037 0.008 0.000 0.631 181 A CB -0.911 18.094 19.000 0.009 0.000 0.822 181 A HN 0.912 nan 8.150 nan 0.000 0.447 182 R N -0.826 119.681 120.500 0.011 0.000 2.115 182 R HA -0.070 4.269 4.340 -0.002 0.000 0.230 182 R C 2.188 178.497 176.300 0.015 0.000 1.111 182 R CA 1.385 57.493 56.100 0.013 0.000 0.976 182 R CB -0.190 30.118 30.300 0.012 0.000 0.870 182 R HN 0.732 nan 8.270 nan 0.000 0.445 183 E N -0.187 120.021 120.200 0.013 0.000 2.031 183 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 183 E C 1.943 178.551 176.600 0.014 0.000 0.994 183 E CA 1.272 57.680 56.400 0.013 0.000 0.800 183 E CB -0.071 29.634 29.700 0.009 0.000 0.752 183 E HN 0.373 nan 8.360 nan 0.000 0.447 184 A N 0.671 123.499 122.820 0.013 0.000 1.933 184 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 184 A C 2.283 179.883 177.584 0.026 0.000 1.175 184 A CA 1.736 53.784 52.037 0.018 0.000 0.628 184 A CB -0.391 18.618 19.000 0.015 0.000 0.814 184 A HN 0.165 nan 8.150 nan 0.000 0.444 185 S N 0.290 116.003 115.700 0.022 0.000 2.355 185 S HA -0.020 4.449 4.470 -0.002 0.000 0.222 185 S C 2.321 176.935 174.600 0.024 0.000 1.031 185 S CA 1.152 59.365 58.200 0.021 0.000 0.993 185 S CB -0.581 62.629 63.200 0.015 0.000 0.859 185 S HN 0.807 nan 8.310 nan 0.000 0.453 186 A N 1.734 124.569 122.820 0.025 0.000 1.933 186 A HA 0.120 4.439 4.320 -0.002 0.000 0.218 186 A C 2.356 179.963 177.584 0.039 0.000 1.175 186 A CA 1.717 53.773 52.037 0.031 0.000 0.628 186 A CB -1.088 17.932 19.000 0.033 0.000 0.814 186 A HN 0.522 nan 8.150 nan 0.000 0.444 187 A N 0.103 122.942 122.820 0.032 0.000 1.873 187 A HA -0.192 4.127 4.320 -0.002 0.000 0.215 187 A C 1.960 179.583 177.584 0.064 0.000 1.186 187 A CA 1.956 54.010 52.037 0.028 0.000 0.616 187 A CB -0.816 18.190 19.000 0.010 0.000 0.823 187 A HN 0.638 nan 8.150 nan 0.000 0.442 188 N N -1.000 117.746 118.700 0.076 0.000 2.069 188 N HA -0.256 4.483 4.740 -0.002 0.000 0.191 188 N C 1.975 177.513 175.510 0.047 0.000 1.031 188 N CA 1.933 55.050 53.050 0.112 0.000 0.852 188 N CB -0.205 38.336 38.487 0.090 0.000 1.018 188 N HN 0.417 nan 8.380 nan 0.000 0.423 189 Q N 0.878 120.689 119.800 0.019 0.000 2.061 189 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 189 Q C 1.822 177.843 176.000 0.036 0.000 0.984 189 Q CA 1.766 57.569 55.803 0.000 0.000 0.846 189 Q CB -0.545 28.199 28.738 0.009 0.000 0.902 189 Q HN 0.414 nan 8.270 nan 0.000 0.421 190 E N -0.487 119.755 120.200 0.071 0.000 2.097 190 E HA -0.179 4.170 4.350 -0.002 0.000 0.196 190 E C 1.862 178.553 176.600 0.152 0.000 1.000 190 E CA 1.551 58.020 56.400 0.116 0.000 0.804 190 E CB -0.333 29.440 29.700 0.121 0.000 0.740 190 E HN 0.449 nan 8.360 nan 0.000 0.454 191 L N -0.242 121.072 121.223 0.151 0.000 2.017 191 L HA -0.202 4.138 4.340 -0.002 0.000 0.208 191 L C 2.574 179.579 176.870 0.224 0.000 1.073 191 L CA 1.086 56.065 54.840 0.232 0.000 0.745 191 L CB -0.565 41.713 42.059 0.364 0.000 0.894 191 L HN 0.214 nan 8.230 nan 0.000 0.432 192 L N -0.392 120.871 121.223 0.067 0.000 2.046 192 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 192 L C 2.332 179.224 176.870 0.037 0.000 1.077 192 L CA 1.150 55.966 54.840 -0.041 0.000 0.747 192 L CB -0.614 41.315 42.059 -0.217 0.000 0.896 192 L HN 0.284 nan 8.230 nan 0.000 0.432 193 D N -0.952 119.481 120.400 0.056 0.000 2.097 193 D HA -0.247 4.392 4.640 -0.002 0.000 0.195 193 D C 1.909 178.250 176.300 0.070 0.000 0.989 193 D CA 1.345 55.376 54.000 0.052 0.000 0.827 193 D CB -0.299 40.537 40.800 0.060 0.000 0.966 193 D HN 0.274 nan 8.370 nan 0.000 0.456 194 Y N 1.302 121.626 120.300 0.041 0.000 2.128 194 Y HA -0.171 4.378 4.550 -0.002 0.000 0.284 194 Y C 2.287 178.214 175.900 0.046 0.000 1.154 194 Y CA 1.379 59.503 58.100 0.040 0.000 1.149 194 Y CB -0.357 38.132 38.460 0.047 0.000 0.976 194 Y HN -0.074 nan 8.280 nan 0.000 0.505 195 L N -0.675 120.706 121.223 0.263 0.000 2.079 195 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 195 L C 2.704 179.611 176.870 0.062 0.000 1.081 195 L CA 1.153 56.114 54.840 0.200 0.000 0.752 195 L CB -0.964 41.241 42.059 0.244 0.000 0.896 195 L HN 0.355 nan 8.230 nan 0.000 0.433 196 A N 0.141 122.976 122.820 0.026 0.000 1.930 196 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 196 A C 2.154 179.707 177.584 -0.052 0.000 1.175 196 A CA 1.365 53.397 52.037 -0.009 0.000 0.627 196 A CB -0.519 18.473 19.000 -0.013 0.000 0.815 196 A HN 0.332 nan 8.150 nan 0.000 0.443 197 I N -0.486 120.016 120.570 -0.113 0.000 2.394 197 I HA -0.198 3.972 4.170 -0.002 0.000 0.251 197 I C 2.373 178.385 176.117 -0.175 0.000 1.136 197 I CA 0.721 61.922 61.300 -0.165 0.000 1.425 197 I CB -0.122 37.724 38.000 -0.257 0.000 1.079 197 I HN 0.306 nan 8.210 nan 0.000 0.425 198 L N -0.233 120.871 121.223 -0.198 0.000 2.046 198 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 198 L C 2.549 179.392 176.870 -0.045 0.000 1.077 198 L CA 1.206 55.972 54.840 -0.123 0.000 0.747 198 L CB -0.230 41.803 42.059 -0.043 0.000 0.896 198 L HN 0.077 nan 8.230 nan 0.000 0.432 199 V N -0.415 119.486 119.914 -0.021 0.000 2.407 199 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 199 V C 2.461 178.546 176.094 -0.015 0.000 1.055 199 V CA 1.491 63.790 62.300 -0.001 0.000 1.049 199 V CB -0.434 31.397 31.823 0.014 0.000 0.662 199 V HN 0.437 nan 8.190 nan 0.000 0.455 200 E N -0.066 120.115 120.200 -0.032 0.000 2.153 200 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 200 E C 2.275 178.855 176.600 -0.034 0.000 0.988 200 E CA 1.140 57.521 56.400 -0.032 0.000 0.811 200 E CB -0.215 29.460 29.700 -0.042 0.000 0.746 200 E HN 0.700 nan 8.360 nan 0.000 0.466 201 Q N -0.039 119.734 119.800 -0.045 0.000 2.137 201 Q HA 0.005 4.344 4.340 -0.002 0.000 0.198 201 Q C 1.888 177.873 176.000 -0.024 0.000 0.960 201 Q CA 0.554 56.333 55.803 -0.041 0.000 0.847 201 Q CB 0.064 28.767 28.738 -0.058 0.000 0.915 201 Q HN 0.034 nan 8.270 nan 0.000 0.448 202 R N 0.537 121.026 120.500 -0.017 0.000 2.299 202 R HA 0.110 4.449 4.340 -0.002 0.000 0.197 202 R C 1.923 178.219 176.300 -0.005 0.000 0.971 202 R CA 0.310 56.406 56.100 -0.007 0.000 1.030 202 R CB -0.184 30.117 30.300 0.002 0.000 0.932 202 R HN 0.292 nan 8.270 nan 0.000 0.477 203 L N -0.346 120.872 121.223 -0.008 0.000 2.209 203 L HA -0.054 4.285 4.340 -0.002 0.000 0.207 203 L C 2.014 178.879 176.870 -0.008 0.000 1.094 203 L CA 0.576 55.413 54.840 -0.005 0.000 0.790 203 L CB -0.103 41.952 42.059 -0.005 0.000 0.932 203 L HN -0.115 nan 8.230 nan 0.000 0.447 204 V N 0.004 119.912 119.914 -0.011 0.000 2.231 204 V HA -0.161 3.958 4.120 -0.002 0.000 0.240 204 V C 0.747 176.835 176.094 -0.010 0.000 1.039 204 V CA 1.303 63.596 62.300 -0.011 0.000 0.998 204 V CB -0.376 31.439 31.823 -0.014 0.000 0.639 204 V HN 0.491 nan 8.190 nan 0.000 0.451 205 E N 1.942 122.135 120.200 -0.011 0.000 2.267 205 E HA 0.379 4.728 4.350 -0.002 0.000 0.248 205 E C -2.924 173.671 176.600 -0.008 0.000 0.899 205 E CA -2.178 54.217 56.400 -0.009 0.000 0.764 205 E CB 1.558 31.253 29.700 -0.010 0.000 1.227 205 E HN 0.303 nan 8.360 nan 0.000 0.421 206 P HA 0.125 nan 4.420 nan 0.000 0.274 206 P C -0.519 176.777 177.300 -0.008 0.000 1.231 206 P CA -0.341 62.755 63.100 -0.006 0.000 0.790 206 P CB 1.286 32.982 31.700 -0.007 0.000 0.951 207 K N 0.433 120.829 120.400 -0.007 0.000 1.995 207 K HA 0.296 4.615 4.320 -0.002 0.000 0.244 207 K C -0.379 176.211 176.600 -0.016 0.000 1.045 207 K CA -0.550 55.730 56.287 -0.010 0.000 0.905 207 K CB 0.120 32.617 32.500 -0.006 0.000 1.543 207 K HN 0.341 nan 8.250 nan 0.000 0.609 208 D N 2.375 122.761 120.400 -0.023 0.000 2.781 208 D HA 0.165 4.804 4.640 -0.002 0.000 0.254 208 D C -1.296 174.979 176.300 -0.041 0.000 1.213 208 D CA -0.005 53.973 54.000 -0.036 0.000 0.994 208 D CB -0.419 40.353 40.800 -0.046 0.000 1.019 208 D HN 0.397 nan 8.370 nan 0.000 0.514 209 D N -1.250 119.133 120.400 -0.027 0.000 2.599 209 D HA 0.189 4.828 4.640 -0.002 0.000 0.252 209 D C 1.408 177.702 176.300 -0.011 0.000 1.232 209 D CA -0.711 53.276 54.000 -0.022 0.000 0.819 209 D CB 0.541 41.344 40.800 0.005 0.000 1.401 209 D HN -0.076 nan 8.370 nan 0.000 0.429 210 I N 0.015 120.582 120.570 -0.005 0.000 2.194 210 I HA -0.241 3.928 4.170 -0.002 0.000 0.246 210 I C 2.042 178.184 176.117 0.042 0.000 1.093 210 I CA 1.174 62.483 61.300 0.014 0.000 1.355 210 I CB -0.320 37.707 38.000 0.045 0.000 1.046 210 I HN 0.429 nan 8.210 nan 0.000 0.413 211 I N 0.024 120.629 120.570 0.058 0.000 2.286 211 I HA -0.265 3.905 4.170 -0.002 0.000 0.248 211 I C 2.528 178.667 176.117 0.036 0.000 1.115 211 I CA 1.217 62.554 61.300 0.061 0.000 1.392 211 I CB -0.183 37.861 38.000 0.074 0.000 1.065 211 I HN 0.155 nan 8.210 nan 0.000 0.418 212 S N 0.483 116.197 115.700 0.022 0.000 2.402 212 S HA -0.117 4.352 4.470 -0.002 0.000 0.229 212 S C 1.894 176.497 174.600 0.004 0.000 1.021 212 S CA 0.952 59.157 58.200 0.009 0.000 0.974 212 S CB -0.089 63.112 63.200 0.001 0.000 0.800 212 S HN 0.383 nan 8.310 nan 0.000 0.484 213 K N 1.211 121.612 120.400 0.002 0.000 2.057 213 K HA 0.044 4.363 4.320 -0.002 0.000 0.206 213 K C 2.007 178.609 176.600 0.002 0.000 1.050 213 K CA 0.798 57.083 56.287 -0.005 0.000 0.935 213 K CB -0.474 32.018 32.500 -0.013 0.000 0.715 213 K HN 0.347 nan 8.250 nan 0.000 0.439 214 L N 0.689 121.923 121.223 0.017 0.000 2.027 214 L HA -0.200 4.139 4.340 -0.002 0.000 0.206 214 L C 2.804 179.686 176.870 0.019 0.000 1.074 214 L CA 0.913 55.768 54.840 0.024 0.000 0.745 214 L CB -0.601 41.486 42.059 0.048 0.000 0.898 214 L HN 0.229 nan 8.230 nan 0.000 0.433 215 C N -0.478 118.833 119.300 0.019 0.000 2.413 215 C HA -0.188 4.271 4.460 -0.002 0.000 0.277 215 C C 2.988 177.982 174.990 0.007 0.000 1.228 215 C CA 1.639 60.665 59.018 0.014 0.000 1.731 215 C CB -0.829 26.917 27.740 0.011 0.000 2.042 215 C HN 0.527 nan 8.230 nan 0.000 0.468 216 T N 0.227 114.783 114.554 0.002 0.000 2.777 216 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 216 T C 1.469 176.167 174.700 -0.004 0.000 1.040 216 T CA 1.382 63.481 62.100 -0.002 0.000 1.141 216 T CB -0.253 68.611 68.868 -0.006 0.000 0.868 216 T HN 0.669 nan 8.240 nan 0.000 0.444 217 E N -0.091 120.106 120.200 -0.006 0.000 2.472 217 E HA 0.091 4.440 4.350 -0.002 0.000 0.196 217 E C 1.867 178.461 176.600 -0.010 0.000 1.033 217 E CA 0.250 56.642 56.400 -0.012 0.000 0.886 217 E CB 0.357 30.044 29.700 -0.021 0.000 0.944 217 E HN 0.315 nan 8.360 nan 0.000 0.492 218 Q N -0.645 119.153 119.800 -0.002 0.000 2.577 218 Q HA 0.096 4.435 4.340 -0.002 0.000 0.242 218 Q C 2.290 178.299 176.000 0.015 0.000 0.818 218 Q CA 0.395 56.200 55.803 0.004 0.000 0.962 218 Q CB 0.142 28.882 28.738 0.004 0.000 1.272 218 Q HN 0.083 nan 8.270 nan 0.000 0.593 219 V N 2.668 122.591 119.914 0.017 0.000 2.244 219 V HA -0.195 3.924 4.120 -0.002 0.000 0.244 219 V C 2.330 178.432 176.094 0.014 0.000 1.042 219 V CA 1.772 64.083 62.300 0.018 0.000 1.006 219 V CB -0.475 31.358 31.823 0.018 0.000 0.641 219 V HN 0.256 nan 8.190 nan 0.000 0.446 220 K N 0.141 120.547 120.400 0.009 0.000 1.991 220 K HA -0.145 4.174 4.320 -0.002 0.000 0.212 220 K C 0.139 176.744 176.600 0.007 0.000 1.049 220 K CA 1.849 58.139 56.287 0.006 0.000 0.932 220 K CB -1.740 30.762 32.500 0.003 0.000 0.717 220 K HN 0.442 nan 8.250 nan 0.000 0.441 221 P HA -0.010 nan 4.420 nan 0.000 0.236 221 P C 0.383 177.692 177.300 0.015 0.000 1.172 221 P CA 0.988 64.093 63.100 0.009 0.000 0.759 221 P CB -0.051 31.653 31.700 0.006 0.000 0.843 222 G N -0.203 108.607 108.800 0.017 0.000 2.143 222 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.248 222 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.248 222 G C 1.039 175.959 174.900 0.033 0.000 0.991 222 G CA 0.188 45.301 45.100 0.022 0.000 0.689 222 G HN 0.303 nan 8.290 nan 0.000 0.522 223 N N -0.105 118.617 118.700 0.037 0.000 2.409 223 N HA 0.117 4.856 4.740 -0.002 0.000 0.179 223 N C 1.195 176.747 175.510 0.069 0.000 1.032 223 N CA 1.645 54.731 53.050 0.060 0.000 0.898 223 N CB 0.239 38.753 38.487 0.045 0.000 0.971 223 N HN 0.982 nan 8.380 nan 0.000 0.441 224 I N -2.885 117.715 120.570 0.050 0.000 3.066 224 I HA 0.338 4.507 4.170 -0.002 0.000 0.307 224 I C -1.699 174.442 176.117 0.040 0.000 1.366 224 I CA -1.172 60.160 61.300 0.053 0.000 0.972 224 I CB 2.163 40.198 38.000 0.059 0.000 1.307 224 I HN -0.286 nan 8.210 nan 0.000 0.470 225 D N 2.412 122.835 120.400 0.038 0.000 2.440 225 D HA 0.376 5.016 4.640 -0.002 0.000 0.258 225 D C 0.388 176.706 176.300 0.030 0.000 1.092 225 D CA -0.621 53.397 54.000 0.029 0.000 1.016 225 D CB 1.489 42.303 40.800 0.024 0.000 1.141 225 D HN 0.699 nan 8.370 nan 0.000 0.552 226 K N -0.096 120.317 120.400 0.022 0.000 2.034 226 K HA -0.184 4.135 4.320 -0.002 0.000 0.214 226 K C 2.067 178.682 176.600 0.025 0.000 1.051 226 K CA 2.308 58.608 56.287 0.021 0.000 0.931 226 K CB -0.468 32.039 32.500 0.011 0.000 0.715 226 K HN 0.574 nan 8.250 nan 0.000 0.446 227 S N 1.586 117.298 115.700 0.020 0.000 2.383 227 S HA -0.177 4.292 4.470 -0.002 0.000 0.229 227 S C 1.535 176.155 174.600 0.034 0.000 1.030 227 S CA 1.547 59.758 58.200 0.018 0.000 1.002 227 S CB -0.380 62.826 63.200 0.009 0.000 0.829 227 S HN 0.209 nan 8.310 nan 0.000 0.467 228 D N 2.267 122.693 120.400 0.043 0.000 2.117 228 D HA 0.031 4.670 4.640 -0.002 0.000 0.197 228 D C 2.243 178.590 176.300 0.078 0.000 0.987 228 D CA 1.393 55.430 54.000 0.061 0.000 0.829 228 D CB -0.618 40.221 40.800 0.064 0.000 0.961 228 D HN 0.490 nan 8.370 nan 0.000 0.460 229 A N 0.434 123.296 122.820 0.070 0.000 1.877 229 A HA -0.131 4.188 4.320 -0.002 0.000 0.216 229 A C 2.529 180.172 177.584 0.098 0.000 1.186 229 A CA 1.178 53.263 52.037 0.081 0.000 0.620 229 A CB -0.756 18.280 19.000 0.061 0.000 0.822 229 A HN 0.149 nan 8.150 nan 0.000 0.443 230 V N 0.116 120.080 119.914 0.082 0.000 2.407 230 V HA -0.234 3.885 4.120 -0.002 0.000 0.248 230 V C 2.689 178.864 176.094 0.135 0.000 1.055 230 V CA 1.988 64.347 62.300 0.097 0.000 1.049 230 V CB -0.635 31.218 31.823 0.050 0.000 0.662 230 V HN 0.550 nan 8.190 nan 0.000 0.455 231 Q N -0.693 119.172 119.800 0.108 0.000 2.172 231 Q HA -0.006 4.333 4.340 -0.002 0.000 0.200 231 Q C 2.206 178.311 176.000 0.175 0.000 0.964 231 Q CA 1.401 57.287 55.803 0.137 0.000 0.855 231 Q CB -0.160 28.625 28.738 0.080 0.000 0.918 231 Q HN 0.591 nan 8.270 nan 0.000 0.444 232 I N 0.515 121.178 120.570 0.156 0.000 2.252 232 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 232 I C 2.327 178.556 176.117 0.186 0.000 1.102 232 I CA 0.954 62.358 61.300 0.174 0.000 1.385 232 I CB -0.404 37.722 38.000 0.211 0.000 1.064 232 I HN 0.043 nan 8.210 nan 0.000 0.414 233 A N 0.631 123.569 122.820 0.196 0.000 1.902 233 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 233 A C 2.274 179.985 177.584 0.211 0.000 1.181 233 A CA 1.449 53.608 52.037 0.203 0.000 0.623 233 A CB -1.041 18.081 19.000 0.203 0.000 0.818 233 A HN 0.460 nan 8.150 nan 0.000 0.443 234 F N 0.034 120.033 119.950 0.083 0.000 2.171 234 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 234 F C 1.918 177.732 175.800 0.025 0.000 1.090 234 F CA 1.584 59.622 58.000 0.062 0.000 1.293 234 F CB -0.088 38.943 39.000 0.051 0.000 1.013 234 F HN 0.255 nan 8.300 nan 0.000 0.486 235 L N 0.777 122.024 121.223 0.040 0.000 1.989 235 L HA -0.220 4.119 4.340 -0.002 0.000 0.211 235 L C 2.027 178.817 176.870 -0.134 0.000 1.071 235 L CA 1.937 56.716 54.840 -0.101 0.000 0.749 235 L CB -1.056 40.931 42.059 -0.120 0.000 0.890 235 L HN 0.222 nan 8.230 nan 0.000 0.431 236 L N -0.910 120.298 121.223 -0.024 0.000 2.187 236 L HA -0.211 4.128 4.340 -0.002 0.000 0.213 236 L C 2.478 179.314 176.870 -0.056 0.000 1.100 236 L CA 1.184 56.034 54.840 0.017 0.000 0.765 236 L CB -0.725 41.436 42.059 0.169 0.000 0.904 236 L HN 0.451 nan 8.230 nan 0.000 0.437 237 L N -0.125 121.016 121.223 -0.137 0.000 2.102 237 L HA -0.058 4.281 4.340 -0.002 0.000 0.202 237 L C 2.306 178.993 176.870 -0.304 0.000 1.076 237 L CA 1.597 56.294 54.840 -0.238 0.000 0.761 237 L CB -0.214 41.696 42.059 -0.249 0.000 0.921 237 L HN 0.111 nan 8.230 nan 0.000 0.444 238 V N -2.752 116.916 119.914 -0.409 0.000 3.235 238 V HA 0.253 4.373 4.120 -0.002 0.000 0.259 238 V C 2.342 178.300 176.094 -0.226 0.000 1.133 238 V CA 0.903 62.981 62.300 -0.370 0.000 1.128 238 V CB -1.213 30.279 31.823 -0.553 0.000 0.757 238 V HN 0.367 nan 8.190 nan 0.000 0.469 239 A N 0.985 123.691 122.820 -0.190 0.000 2.015 239 A HA 0.300 4.619 4.320 -0.002 0.000 0.219 239 A C 2.153 179.681 177.584 -0.094 0.000 1.163 239 A CA 1.653 53.613 52.037 -0.129 0.000 0.646 239 A CB -0.729 18.199 19.000 -0.120 0.000 0.806 239 A HN 0.851 nan 8.150 nan 0.000 0.448 240 G N -1.757 106.988 108.800 -0.091 0.000 3.443 240 G HA2 0.075 4.034 3.960 -0.002 0.000 0.252 240 G HA3 0.075 4.034 3.960 -0.002 0.000 0.252 240 G C 0.943 175.805 174.900 -0.063 0.000 1.015 240 G CA 0.676 45.740 45.100 -0.059 0.000 0.891 240 G HN 0.445 nan 8.290 nan 0.000 0.510 241 N N 1.359 120.000 118.700 -0.097 0.000 2.120 241 N HA -0.038 4.701 4.740 -0.002 0.000 0.188 241 N C 2.409 177.869 175.510 -0.084 0.000 1.024 241 N CA 1.739 54.727 53.050 -0.104 0.000 0.852 241 N CB -0.025 38.366 38.487 -0.160 0.000 1.003 241 N HN 0.220 nan 8.380 nan 0.000 0.424 242 A N -1.004 121.766 122.820 -0.082 0.000 1.969 242 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 242 A C 2.196 179.751 177.584 -0.049 0.000 1.169 242 A CA 1.769 53.768 52.037 -0.063 0.000 0.635 242 A CB -0.876 18.087 19.000 -0.061 0.000 0.810 242 A HN 0.374 nan 8.150 nan 0.000 0.445 243 T N -0.284 114.239 114.554 -0.051 0.000 2.812 243 T HA -0.083 4.266 4.350 -0.002 0.000 0.264 243 T C 1.990 176.675 174.700 -0.025 0.000 1.042 243 T CA 1.364 63.437 62.100 -0.045 0.000 1.140 243 T CB -0.217 68.611 68.868 -0.068 0.000 0.870 243 T HN 0.239 nan 8.240 nan 0.000 0.445 244 M N 1.121 120.709 119.600 -0.020 0.000 2.067 244 M HA -0.052 4.427 4.480 -0.002 0.000 0.260 244 M C 2.487 178.781 176.300 -0.009 0.000 1.069 244 M CA 1.223 56.523 55.300 0.001 0.000 1.117 244 M CB -1.281 31.312 32.600 -0.011 0.000 1.334 244 M HN 0.113 nan 8.290 nan 0.000 0.407 245 V N 1.043 120.935 119.914 -0.038 0.000 2.380 245 V HA -0.291 3.828 4.120 -0.002 0.000 0.251 245 V C 2.184 178.276 176.094 -0.004 0.000 1.063 245 V CA 1.632 63.906 62.300 -0.043 0.000 1.055 245 V CB -0.874 30.916 31.823 -0.054 0.000 0.657 245 V HN 0.459 nan 8.190 nan 0.000 0.455 246 N N -0.751 117.950 118.700 0.002 0.000 2.207 246 N HA -0.052 4.687 4.740 -0.002 0.000 0.182 246 N C 1.764 177.305 175.510 0.052 0.000 1.020 246 N CA 1.093 54.153 53.050 0.016 0.000 0.858 246 N CB -0.238 38.249 38.487 0.000 0.000 0.991 246 N HN 0.256 nan 8.380 nan 0.000 0.427 247 M N 0.842 120.485 119.600 0.071 0.000 2.159 247 M HA -0.028 4.451 4.480 -0.002 0.000 0.263 247 M C 2.100 178.554 176.300 0.256 0.000 1.063 247 M CA 0.842 56.225 55.300 0.138 0.000 1.110 247 M CB -0.891 31.790 32.600 0.133 0.000 1.374 247 M HN 0.095 nan 8.290 nan 0.000 0.411 248 I N -0.296 120.406 120.570 0.220 0.000 2.163 248 I HA -0.259 3.910 4.170 -0.002 0.000 0.240 248 I C 2.475 178.806 176.117 0.356 0.000 1.081 248 I CA 1.258 62.737 61.300 0.298 0.000 1.353 248 I CB -0.497 37.539 38.000 0.060 0.000 1.054 248 I HN 0.211 nan 8.210 nan 0.000 0.407 249 A N 0.653 123.588 122.820 0.191 0.000 1.902 249 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 249 A C 2.265 179.937 177.584 0.147 0.000 1.181 249 A CA 1.351 53.477 52.037 0.148 0.000 0.623 249 A CB -0.866 18.166 19.000 0.053 0.000 0.818 249 A HN 0.390 nan 8.150 nan 0.000 0.443 250 L N -0.690 120.601 121.223 0.113 0.000 2.201 250 L HA -0.101 4.238 4.340 -0.002 0.000 0.212 250 L C 2.732 179.696 176.870 0.156 0.000 1.105 250 L CA 0.818 55.684 54.840 0.044 0.000 0.775 250 L CB -0.570 41.410 42.059 -0.131 0.000 0.913 250 L HN 0.507 nan 8.230 nan 0.000 0.440 251 G N -0.674 108.294 108.800 0.281 0.000 2.404 251 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.215 251 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.215 251 G C 1.601 176.645 174.900 0.239 0.000 1.174 251 G CA 0.699 45.917 45.100 0.196 0.000 0.780 251 G HN 0.152 nan 8.290 nan 0.000 0.537 252 V N 1.457 121.653 119.914 0.470 0.000 2.343 252 V HA -0.100 4.020 4.120 -0.002 0.000 0.247 252 V C 3.302 179.531 176.094 0.224 0.000 1.051 252 V CA 2.041 64.604 62.300 0.438 0.000 1.036 252 V CB -0.584 31.465 31.823 0.376 0.000 0.654 252 V HN 0.460 nan 8.190 nan 0.000 0.451 253 A N -0.910 122.001 122.820 0.151 0.000 2.015 253 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 253 A C 2.345 179.956 177.584 0.044 0.000 1.163 253 A CA 2.207 54.289 52.037 0.075 0.000 0.646 253 A CB -0.702 18.325 19.000 0.045 0.000 0.806 253 A HN 0.503 nan 8.150 nan 0.000 0.448 254 T N 0.155 114.745 114.554 0.061 0.000 2.857 254 T HA 0.023 4.372 4.350 -0.002 0.000 0.266 254 T C 1.667 176.279 174.700 -0.147 0.000 1.048 254 T CA 1.075 63.149 62.100 -0.043 0.000 1.139 254 T CB -0.258 68.560 68.868 -0.083 0.000 0.874 254 T HN 0.362 nan 8.240 nan 0.000 0.455 255 L N 0.584 121.759 121.223 -0.079 0.000 2.291 255 L HA 0.096 4.436 4.340 -0.002 0.000 0.214 255 L C 2.607 179.398 176.870 -0.131 0.000 1.120 255 L CA 0.575 55.330 54.840 -0.142 0.000 0.799 255 L CB -0.335 41.593 42.059 -0.219 0.000 0.925 255 L HN 0.218 nan 8.230 nan 0.000 0.446 256 A N -1.297 121.472 122.820 -0.085 0.000 2.218 256 A HA -0.018 4.301 4.320 -0.002 0.000 0.209 256 A C 1.978 179.469 177.584 -0.156 0.000 1.168 256 A CA 0.309 52.301 52.037 -0.074 0.000 0.804 256 A CB 0.013 19.008 19.000 -0.009 0.000 0.834 256 A HN 0.385 nan 8.150 nan 0.000 0.482 257 Q N -0.329 119.279 119.800 -0.320 0.000 2.384 257 Q HA 0.063 4.402 4.340 -0.002 0.000 0.207 257 Q C -0.552 174.991 176.000 -0.761 0.000 0.904 257 Q CA 0.475 55.957 55.803 -0.536 0.000 0.933 257 Q CB 0.360 28.687 28.738 -0.685 0.000 1.077 257 Q HN 0.797 nan 8.270 nan 0.000 0.522 258 H N -0.497 118.505 119.070 -0.113 0.000 2.607 258 H HA 0.211 4.767 4.556 -0.001 0.000 0.248 258 H C -2.157 173.107 175.328 -0.106 0.000 1.355 258 H CA -1.846 54.139 56.048 -0.106 0.000 1.524 258 H CB 1.178 30.855 29.762 -0.141 0.000 1.563 258 H HN -0.031 nan 8.280 nan 0.000 0.509 259 P HA -0.145 nan 4.420 nan 0.000 0.222 259 P C 1.342 178.622 177.300 -0.034 0.000 1.147 259 P CA 1.084 64.157 63.100 -0.045 0.000 0.790 259 P CB 0.618 32.297 31.700 -0.035 0.000 0.780 260 D N -0.389 120.012 120.400 0.002 0.000 2.088 260 D HA -0.197 4.442 4.640 -0.002 0.000 0.191 260 D C 2.076 178.366 176.300 -0.017 0.000 0.992 260 D CA 1.376 55.376 54.000 -0.000 0.000 0.831 260 D CB -0.392 40.420 40.800 0.020 0.000 0.973 260 D HN 0.088 nan 8.370 nan 0.000 0.447 261 Q N -0.310 119.492 119.800 0.002 0.000 2.096 261 Q HA -0.170 4.170 4.340 -0.002 0.000 0.204 261 Q C 2.358 178.289 176.000 -0.114 0.000 0.982 261 Q CA 0.758 56.552 55.803 -0.016 0.000 0.850 261 Q CB -0.600 28.175 28.738 0.062 0.000 0.901 261 Q HN 0.341 nan 8.270 nan 0.000 0.422 262 L N 1.096 122.219 121.223 -0.165 0.000 2.129 262 L HA -0.166 4.174 4.340 -0.002 0.000 0.212 262 L C 2.125 178.860 176.870 -0.225 0.000 1.087 262 L CA 1.979 56.640 54.840 -0.298 0.000 0.757 262 L CB -0.899 40.980 42.059 -0.301 0.000 0.896 262 L HN 0.164 nan 8.230 nan 0.000 0.434 263 A N -0.667 122.077 122.820 -0.127 0.000 1.832 263 A HA -0.229 4.090 4.320 -0.002 0.000 0.214 263 A C 2.011 179.552 177.584 -0.071 0.000 1.200 263 A CA 1.482 53.470 52.037 -0.081 0.000 0.610 263 A CB -0.726 18.246 19.000 -0.047 0.000 0.842 263 A HN 0.641 nan 8.150 nan 0.000 0.444 264 Q N -0.776 118.991 119.800 -0.056 0.000 2.268 264 Q HA -0.221 4.118 4.340 -0.002 0.000 0.210 264 Q C 1.892 177.864 176.000 -0.046 0.000 0.988 264 Q CA 1.587 57.368 55.803 -0.035 0.000 0.883 264 Q CB -0.510 28.218 28.738 -0.017 0.000 0.911 264 Q HN 0.587 nan 8.270 nan 0.000 0.430 265 L N 0.423 121.586 121.223 -0.101 0.000 2.168 265 L HA 0.014 4.353 4.340 -0.002 0.000 0.203 265 L C 2.092 178.916 176.870 -0.077 0.000 1.078 265 L CA 1.481 56.251 54.840 -0.117 0.000 0.780 265 L CB -0.075 41.817 42.059 -0.279 0.000 0.939 265 L HN -0.116 nan 8.230 nan 0.000 0.451 266 K N -0.458 119.882 120.400 -0.101 0.000 2.147 266 K HA -0.051 4.268 4.320 -0.002 0.000 0.205 266 K C 1.851 178.448 176.600 -0.006 0.000 1.049 266 K CA 1.078 57.344 56.287 -0.035 0.000 0.936 266 K CB -0.124 32.349 32.500 -0.045 0.000 0.722 266 K HN 0.481 nan 8.250 nan 0.000 0.446 267 A N 0.760 123.570 122.820 -0.017 0.000 2.167 267 A HA -0.039 4.280 4.320 -0.002 0.000 0.214 267 A C 0.478 178.067 177.584 0.008 0.000 1.151 267 A CA 0.679 52.715 52.037 -0.002 0.000 0.735 267 A CB 0.062 19.058 19.000 -0.007 0.000 0.802 267 A HN 0.275 nan 8.150 nan 0.000 0.467 268 N N -1.348 117.358 118.700 0.010 0.000 2.969 268 N HA 0.163 4.902 4.740 -0.002 0.000 0.230 268 N C -2.623 172.910 175.510 0.038 0.000 1.397 268 N CA -1.251 51.814 53.050 0.025 0.000 0.762 268 N CB 1.213 39.716 38.487 0.027 0.000 1.495 268 N HN -0.160 nan 8.380 nan 0.000 0.583 269 P HA -0.097 nan 4.420 nan 0.000 0.218 269 P C 0.693 178.048 177.300 0.091 0.000 1.148 269 P CA 0.965 64.110 63.100 0.074 0.000 0.822 269 P CB 0.191 31.936 31.700 0.074 0.000 0.784 270 S N -0.443 115.301 115.700 0.075 0.000 2.571 270 S HA -0.022 4.447 4.470 -0.002 0.000 0.245 270 S C 1.635 176.293 174.600 0.097 0.000 0.976 270 S CA 0.537 58.785 58.200 0.080 0.000 0.954 270 S CB -0.852 62.385 63.200 0.061 0.000 0.756 270 S HN 0.209 nan 8.310 nan 0.000 0.535 271 L N 0.027 121.314 121.223 0.107 0.000 2.590 271 L HA 0.192 4.531 4.340 -0.002 0.000 0.227 271 L C 2.491 179.483 176.870 0.203 0.000 1.099 271 L CA 0.395 55.313 54.840 0.131 0.000 0.872 271 L CB -0.544 41.574 42.059 0.098 0.000 1.088 271 L HN 0.346 nan 8.230 nan 0.000 0.479 272 A N 1.699 124.649 122.820 0.217 0.000 1.881 272 A HA -0.218 4.101 4.320 -0.002 0.000 0.219 272 A C -0.266 177.535 177.584 0.363 0.000 1.215 272 A CA 2.088 54.332 52.037 0.345 0.000 0.648 272 A CB -1.932 17.258 19.000 0.317 0.000 0.832 272 A HN 0.242 nan 8.150 nan 0.000 0.455 273 P HA -0.281 nan 4.420 nan 0.000 0.216 273 P C 1.587 179.006 177.300 0.199 0.000 1.167 273 P CA 2.163 65.379 63.100 0.195 0.000 0.914 273 P CB -0.329 31.453 31.700 0.136 0.000 0.793 274 Q N -1.934 117.996 119.800 0.217 0.000 2.369 274 Q HA -0.131 4.208 4.340 -0.002 0.000 0.206 274 Q C 1.961 178.139 176.000 0.297 0.000 0.963 274 Q CA 0.857 56.813 55.803 0.255 0.000 0.894 274 Q CB -1.028 27.872 28.738 0.269 0.000 0.965 274 Q HN 0.243 nan 8.270 nan 0.000 0.475 275 F N 1.234 121.281 119.950 0.163 0.000 2.187 275 F HA -0.017 4.509 4.527 -0.002 0.000 0.295 275 F C 1.793 177.706 175.800 0.188 0.000 1.091 275 F CA 0.745 58.840 58.000 0.157 0.000 1.308 275 F CB -0.221 38.872 39.000 0.155 0.000 1.030 275 F HN -0.117 nan 8.300 nan 0.000 0.487 276 V N 0.897 120.822 119.914 0.019 0.000 2.407 276 V HA -0.218 3.901 4.120 -0.002 0.000 0.248 276 V C 2.428 178.521 176.094 -0.002 0.000 1.055 276 V CA 2.048 64.313 62.300 -0.058 0.000 1.049 276 V CB -0.612 31.331 31.823 0.199 0.000 0.662 276 V HN 0.330 nan 8.190 nan 0.000 0.455 277 E N -0.200 120.039 120.200 0.064 0.000 2.204 277 E HA -0.230 4.119 4.350 -0.002 0.000 0.194 277 E C 2.184 178.903 176.600 0.199 0.000 0.989 277 E CA 1.191 57.619 56.400 0.047 0.000 0.824 277 E CB 0.087 29.738 29.700 -0.081 0.000 0.756 277 E HN 0.660 nan 8.360 nan 0.000 0.477 278 E N 0.457 120.752 120.200 0.159 0.000 2.250 278 E HA -0.066 4.283 4.350 -0.002 0.000 0.192 278 E C 1.904 178.413 176.600 -0.151 0.000 0.986 278 E CA 0.137 56.517 56.400 -0.033 0.000 0.849 278 E CB -0.077 29.322 29.700 -0.502 0.000 0.797 278 E HN 0.098 nan 8.360 nan 0.000 0.482 279 L N -0.155 120.994 121.223 -0.123 0.000 2.072 279 L HA -0.068 4.271 4.340 -0.002 0.000 0.205 279 L C 1.950 178.906 176.870 0.142 0.000 1.079 279 L CA 1.500 56.376 54.840 0.060 0.000 0.752 279 L CB -0.511 41.405 42.059 -0.238 0.000 0.906 279 L HN 0.254 nan 8.230 nan 0.000 0.436 280 C N -0.471 118.887 119.300 0.097 0.000 2.432 280 C HA -0.050 4.409 4.460 -0.002 0.000 0.282 280 C C 2.858 177.893 174.990 0.075 0.000 1.388 280 C CA 0.781 59.857 59.018 0.097 0.000 1.777 280 C CB -1.190 26.662 27.740 0.187 0.000 1.882 280 C HN 0.533 nan 8.230 nan 0.000 0.520 281 R N -0.923 119.635 120.500 0.097 0.000 2.087 281 R HA -0.022 4.317 4.340 -0.002 0.000 0.216 281 R C 2.210 178.494 176.300 -0.027 0.000 1.114 281 R CA 0.835 56.952 56.100 0.028 0.000 1.002 281 R CB -0.516 29.837 30.300 0.090 0.000 0.903 281 R HN 0.574 nan 8.270 nan 0.000 0.445 282 Y N 0.583 120.812 120.300 -0.119 0.000 2.114 282 Y HA -0.137 4.412 4.550 -0.002 0.000 0.284 282 Y C 0.537 176.344 175.900 -0.156 0.000 1.143 282 Y CA 1.421 59.423 58.100 -0.162 0.000 1.135 282 Y CB 0.192 38.590 38.460 -0.104 0.000 0.980 282 Y HN 0.094 nan 8.280 nan 0.000 0.499 283 H N 0.773 119.946 119.070 0.172 0.000 2.680 283 H HA 0.241 4.796 4.556 -0.001 0.000 0.260 283 H C -0.574 174.763 175.328 0.014 0.000 1.328 283 H CA -0.312 55.781 56.048 0.076 0.000 1.269 283 H CB 0.214 30.085 29.762 0.180 0.000 1.446 283 H HN 0.070 nan 8.280 nan 0.000 0.527 284 T N 2.816 117.419 114.554 0.082 0.000 3.185 284 T HA 0.158 4.507 4.350 -0.002 0.000 0.287 284 T C 1.442 176.152 174.700 0.018 0.000 1.051 284 T CA -0.225 61.882 62.100 0.012 0.000 1.051 284 T CB 0.077 68.941 68.868 -0.006 0.000 1.034 284 T HN 0.565 nan 8.240 nan 0.000 0.685 285 A N 2.371 125.190 122.820 -0.002 0.000 2.239 285 A HA 0.226 4.545 4.320 -0.002 0.000 0.209 285 A C 1.427 178.989 177.584 -0.038 0.000 1.171 285 A CA 0.067 52.097 52.037 -0.011 0.000 0.768 285 A CB 0.164 19.155 19.000 -0.016 0.000 0.790 285 A HN 0.543 nan 8.150 nan 0.000 0.478 286 S N -0.942 114.724 115.700 -0.057 0.000 2.312 286 S HA 0.540 5.010 4.470 -0.002 0.000 0.173 286 S C 0.219 174.800 174.600 -0.031 0.000 1.488 286 S CA 0.178 58.345 58.200 -0.056 0.000 1.239 286 S CB 0.410 63.550 63.200 -0.100 0.000 1.215 286 S HN 0.657 nan 8.310 nan 0.000 0.438 287 A N 3.513 126.339 122.820 0.010 0.000 2.390 287 A HA 0.481 4.800 4.320 -0.002 0.000 0.232 287 A C 0.552 178.180 177.584 0.074 0.000 1.233 287 A CA -0.020 52.042 52.037 0.042 0.000 0.907 287 A CB 0.004 19.061 19.000 0.094 0.000 0.967 287 A HN 0.673 nan 8.150 nan 0.000 0.512 288 L N -1.201 120.056 121.223 0.057 0.000 3.218 288 L HA 0.394 4.733 4.340 -0.002 0.000 0.279 288 L C 1.405 178.297 176.870 0.038 0.000 1.287 288 L CA 0.394 55.282 54.840 0.080 0.000 1.024 288 L CB 0.722 42.832 42.059 0.085 0.000 1.409 288 L HN 0.250 nan 8.230 nan 0.000 0.580 289 A N -0.180 122.650 122.820 0.016 0.000 2.288 289 A HA 0.377 4.696 4.320 -0.002 0.000 0.216 289 A C 1.067 178.649 177.584 -0.003 0.000 1.199 289 A CA 0.040 52.081 52.037 0.007 0.000 0.891 289 A CB 0.255 19.253 19.000 -0.003 0.000 0.923 289 A HN 0.285 nan 8.150 nan 0.000 0.500 290 I N 1.867 122.430 120.570 -0.010 0.000 2.206 290 I HA 0.171 4.341 4.170 -0.002 0.000 0.292 290 I C -0.652 175.437 176.117 -0.047 0.000 1.156 290 I CA 0.200 61.486 61.300 -0.023 0.000 1.356 290 I CB -0.369 37.620 38.000 -0.017 0.000 1.494 290 I HN 0.182 nan 8.210 nan 0.000 0.601 291 K N 5.420 125.789 120.400 -0.052 0.000 2.318 291 K HA 0.749 5.068 4.320 -0.002 0.000 0.249 291 K C -0.410 176.143 176.600 -0.079 0.000 0.942 291 K CA -1.009 55.200 56.287 -0.130 0.000 0.808 291 K CB 2.717 35.064 32.500 -0.255 0.000 1.189 291 K HN 0.275 nan 8.250 nan 0.000 0.428 292 R N 0.243 120.668 120.500 -0.125 0.000 2.766 292 R HA 0.435 4.774 4.340 -0.002 0.000 0.270 292 R C -0.982 175.303 176.300 -0.025 0.000 1.035 292 R CA -0.821 55.279 56.100 0.001 0.000 0.911 292 R CB 1.836 32.140 30.300 0.006 0.000 1.243 292 R HN 0.881 nan 8.270 nan 0.000 0.460 293 T N -2.279 112.327 114.554 0.087 0.000 2.881 293 T HA 0.682 5.031 4.350 -0.002 0.000 0.290 293 T C -0.254 174.492 174.700 0.076 0.000 1.000 293 T CA -0.728 61.424 62.100 0.087 0.000 0.978 293 T CB 1.812 70.779 68.868 0.165 0.000 0.997 293 T HN 0.652 nan 8.240 nan 0.000 0.443 294 A N 3.212 126.071 122.820 0.064 0.000 2.488 294 A HA 0.348 4.667 4.320 -0.002 0.000 0.249 294 A C 1.270 178.884 177.584 0.050 0.000 1.083 294 A CA -0.400 51.666 52.037 0.049 0.000 0.768 294 A CB 0.107 19.134 19.000 0.044 0.000 1.017 294 A HN 0.980 nan 8.150 nan 0.000 0.496 295 K N 0.551 120.975 120.400 0.039 0.000 2.305 295 K HA 0.012 4.331 4.320 -0.002 0.000 0.199 295 K C 0.418 177.037 176.600 0.031 0.000 1.047 295 K CA 1.368 57.676 56.287 0.036 0.000 0.976 295 K CB 0.184 32.701 32.500 0.029 0.000 0.765 295 K HN 0.963 nan 8.250 nan 0.000 0.474 296 E N -0.184 120.034 120.200 0.029 0.000 2.429 296 E HA 0.147 4.496 4.350 -0.002 0.000 0.280 296 E C -1.751 174.862 176.600 0.023 0.000 1.068 296 E CA -0.942 55.473 56.400 0.025 0.000 0.837 296 E CB 0.617 30.330 29.700 0.022 0.000 1.357 296 E HN -0.238 nan 8.360 nan 0.000 0.455 297 D N 0.394 120.804 120.400 0.017 0.000 2.533 297 D HA 0.263 4.902 4.640 -0.002 0.000 0.236 297 D C -0.971 175.332 176.300 0.005 0.000 1.137 297 D CA 0.549 54.551 54.000 0.004 0.000 0.867 297 D CB 1.268 42.068 40.800 -0.000 0.000 1.170 297 D HN 0.316 nan 8.370 nan 0.000 0.474 298 V N 3.610 123.517 119.914 -0.012 0.000 2.888 298 V HA 0.424 4.543 4.120 -0.002 0.000 0.309 298 V C -1.124 174.935 176.094 -0.059 0.000 1.114 298 V CA -0.776 61.533 62.300 0.015 0.000 0.940 298 V CB 1.976 33.853 31.823 0.091 0.000 1.021 298 V HN 0.469 nan 8.190 nan 0.000 0.426 299 M N 6.586 126.144 119.600 -0.071 0.000 2.180 299 M HA 0.597 5.076 4.480 -0.002 0.000 0.350 299 M C -1.006 175.138 176.300 -0.260 0.000 1.125 299 M CA -0.103 55.097 55.300 -0.166 0.000 1.031 299 M CB 1.496 34.012 32.600 -0.140 0.000 1.623 299 M HN 0.423 nan 8.290 nan 0.000 0.451 300 I N 2.890 123.281 120.570 -0.300 0.000 2.439 300 I HA 0.530 4.699 4.170 -0.002 0.000 0.285 300 I C 0.779 176.729 176.117 -0.278 0.000 1.021 300 I CA -0.288 60.803 61.300 -0.348 0.000 1.091 300 I CB 1.579 39.433 38.000 -0.243 0.000 1.242 300 I HN 0.965 nan 8.210 nan 0.000 0.439 301 G N 5.816 114.461 108.800 -0.259 0.000 2.596 301 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.304 301 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.304 301 G C 0.459 175.269 174.900 -0.150 0.000 1.189 301 G CA 0.668 45.665 45.100 -0.171 0.000 0.986 301 G HN 0.840 nan 8.290 nan 0.000 0.548 302 D N 1.020 121.350 120.400 -0.116 0.000 2.368 302 D HA 0.231 4.870 4.640 -0.002 0.000 0.218 302 D C 0.479 176.708 176.300 -0.119 0.000 1.112 302 D CA 0.377 54.321 54.000 -0.094 0.000 0.834 302 D CB 0.191 40.962 40.800 -0.048 0.000 0.953 302 D HN 0.384 nan 8.370 nan 0.000 0.505 303 K N 0.510 120.786 120.400 -0.206 0.000 2.267 303 K HA 0.448 4.767 4.320 -0.002 0.000 0.246 303 K C -0.815 175.553 176.600 -0.387 0.000 0.954 303 K CA -1.115 54.974 56.287 -0.332 0.000 0.824 303 K CB 2.636 34.781 32.500 -0.592 0.000 1.167 303 K HN 0.050 nan 8.250 nan 0.000 0.431 304 L N 1.825 122.825 121.223 -0.370 0.000 2.294 304 L HA 0.293 4.633 4.340 -0.002 0.000 0.283 304 L C -1.143 175.505 176.870 -0.369 0.000 1.015 304 L CA -0.582 54.088 54.840 -0.283 0.000 0.831 304 L CB 1.352 43.331 42.059 -0.133 0.000 1.217 304 L HN 0.266 nan 8.230 nan 0.000 0.420 305 V N 5.767 125.439 119.914 -0.405 0.000 2.389 305 V HA 0.401 4.520 4.120 -0.002 0.000 0.264 305 V C 0.695 176.738 176.094 -0.085 0.000 1.049 305 V CA -0.519 61.571 62.300 -0.350 0.000 0.932 305 V CB 0.635 32.246 31.823 -0.353 0.000 1.011 305 V HN 0.706 nan 8.190 nan 0.000 0.475 306 R N 3.572 124.084 120.500 0.021 0.000 2.582 306 R HA 0.557 4.897 4.340 -0.002 0.000 0.271 306 R C 0.596 176.929 176.300 0.056 0.000 1.078 306 R CA 0.265 56.391 56.100 0.043 0.000 1.127 306 R CB 0.651 30.994 30.300 0.071 0.000 1.038 306 R HN 0.891 nan 8.270 nan 0.000 0.500 307 A N 3.101 125.947 122.820 0.042 0.000 2.587 307 A HA -0.023 4.296 4.320 -0.002 0.000 0.235 307 A C -0.031 177.588 177.584 0.058 0.000 1.044 307 A CA 0.419 52.483 52.037 0.045 0.000 0.754 307 A CB -0.142 18.879 19.000 0.036 0.000 0.968 307 A HN 0.945 nan 8.150 nan 0.000 0.509 308 N N -0.060 118.677 118.700 0.063 0.000 2.776 308 N HA -0.128 4.611 4.740 -0.002 0.000 0.250 308 N C -0.380 175.177 175.510 0.079 0.000 1.112 308 N CA 1.626 54.718 53.050 0.070 0.000 0.733 308 N CB -1.036 37.487 38.487 0.059 0.000 1.097 308 N HN 0.895 nan 8.380 nan 0.000 0.558 309 E N -0.144 120.115 120.200 0.099 0.000 2.214 309 E HA 0.541 4.890 4.350 -0.002 0.000 0.274 309 E C 0.815 177.485 176.600 0.118 0.000 0.977 309 E CA -0.600 55.880 56.400 0.133 0.000 0.827 309 E CB 1.257 31.102 29.700 0.241 0.000 1.130 309 E HN 0.265 nan 8.360 nan 0.000 0.394 310 G N 1.907 110.750 108.800 0.071 0.000 2.476 310 G HA2 0.526 4.485 3.960 -0.002 0.000 0.269 310 G HA3 0.526 4.485 3.960 -0.002 0.000 0.269 310 G C -0.435 174.488 174.900 0.039 0.000 1.195 310 G CA -0.322 44.770 45.100 -0.012 0.000 0.843 310 G HN 0.377 nan 8.290 nan 0.000 0.545 311 I N 0.790 121.338 120.570 -0.037 0.000 2.582 311 I HA 0.373 4.542 4.170 -0.002 0.000 0.292 311 I C -0.641 175.412 176.117 -0.107 0.000 1.066 311 I CA -0.570 60.729 61.300 -0.001 0.000 1.053 311 I CB 2.488 40.509 38.000 0.036 0.000 1.241 311 I HN 0.216 nan 8.210 nan 0.000 0.421 312 I N 5.278 125.770 120.570 -0.130 0.000 2.410 312 I HA 0.523 4.692 4.170 -0.002 0.000 0.286 312 I C -0.103 175.919 176.117 -0.159 0.000 1.009 312 I CA -0.591 60.596 61.300 -0.188 0.000 1.111 312 I CB 1.890 39.690 38.000 -0.334 0.000 1.262 312 I HN 0.585 nan 8.210 nan 0.000 0.443 313 A N 4.432 127.188 122.820 -0.106 0.000 2.253 313 A HA 0.463 4.782 4.320 -0.002 0.000 0.316 313 A C 0.093 177.610 177.584 -0.111 0.000 1.327 313 A CA -0.353 51.627 52.037 -0.094 0.000 0.917 313 A CB 0.877 19.844 19.000 -0.054 0.000 1.162 313 A HN 0.636 nan 8.150 nan 0.000 0.535 314 S N 2.403 118.002 115.700 -0.169 0.000 2.430 314 S HA 0.076 4.546 4.470 -0.002 0.000 0.282 314 S C 1.254 175.736 174.600 -0.197 0.000 1.186 314 S CA -0.408 57.670 58.200 -0.204 0.000 1.060 314 S CB -0.117 62.794 63.200 -0.481 0.000 0.966 314 S HN 0.775 nan 8.310 nan 0.000 0.501 315 N N 4.840 123.472 118.700 -0.112 0.000 2.446 315 N HA -0.126 4.613 4.740 -0.002 0.000 0.179 315 N C 1.426 176.892 175.510 -0.075 0.000 1.054 315 N CA 0.411 53.408 53.050 -0.088 0.000 0.905 315 N CB -0.309 38.150 38.487 -0.047 0.000 0.973 315 N HN 0.799 nan 8.380 nan 0.000 0.448 316 Q N 0.740 120.490 119.800 -0.084 0.000 2.083 316 Q HA -0.054 4.285 4.340 -0.002 0.000 0.198 316 Q C 1.934 177.879 176.000 -0.091 0.000 0.969 316 Q CA 1.346 57.128 55.803 -0.036 0.000 0.838 316 Q CB -0.016 28.779 28.738 0.096 0.000 0.900 316 Q HN 0.337 nan 8.270 nan 0.000 0.436 317 S N -0.227 115.273 115.700 -0.334 0.000 2.357 317 S HA -0.078 4.391 4.470 -0.002 0.000 0.221 317 S C 2.042 176.581 174.600 -0.101 0.000 1.031 317 S CA 1.110 59.101 58.200 -0.349 0.000 0.982 317 S CB -0.431 62.280 63.200 -0.815 0.000 0.853 317 S HN 0.536 nan 8.310 nan 0.000 0.458 318 A N 1.769 124.539 122.820 -0.083 0.000 1.986 318 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 318 A C 1.884 179.631 177.584 0.272 0.000 1.171 318 A CA 1.865 53.955 52.037 0.088 0.000 0.640 318 A CB -0.891 18.096 19.000 -0.022 0.000 0.811 318 A HN 0.612 nan 8.150 nan 0.000 0.451 319 N N -0.675 118.089 118.700 0.105 0.000 2.521 319 N HA 0.001 4.740 4.740 -0.002 0.000 0.188 319 N C 0.904 176.299 175.510 -0.192 0.000 1.146 319 N CA 0.428 53.453 53.050 -0.042 0.000 0.893 319 N CB 0.059 38.479 38.487 -0.111 0.000 0.975 319 N HN 0.345 nan 8.380 nan 0.000 0.451 320 R N -0.189 120.312 120.500 0.003 0.000 2.596 320 R HA 0.136 4.475 4.340 -0.002 0.000 0.369 320 R C -0.568 175.808 176.300 0.126 0.000 1.042 320 R CA -0.290 55.820 56.100 0.017 0.000 1.120 320 R CB 0.185 30.489 30.300 0.007 0.000 1.353 320 R HN 0.044 nan 8.270 nan 0.000 0.564 321 D N 3.110 123.647 120.400 0.228 0.000 2.346 321 D HA -0.045 4.594 4.640 -0.002 0.000 0.260 321 D C 1.271 177.683 176.300 0.186 0.000 1.252 321 D CA 0.216 54.329 54.000 0.189 0.000 0.895 321 D CB 1.004 41.921 40.800 0.195 0.000 1.097 321 D HN 0.148 nan 8.370 nan 0.000 0.489 322 E N 2.926 123.191 120.200 0.109 0.000 2.401 322 E HA -0.208 4.141 4.350 -0.002 0.000 0.199 322 E C 0.871 177.489 176.600 0.029 0.000 1.023 322 E CA 0.681 57.127 56.400 0.076 0.000 0.859 322 E CB -0.061 29.669 29.700 0.049 0.000 0.780 322 E HN 0.621 nan 8.360 nan 0.000 0.523 323 E N 0.233 120.440 120.200 0.011 0.000 2.489 323 E HA 0.048 4.397 4.350 -0.002 0.000 0.193 323 E C 1.042 177.572 176.600 -0.116 0.000 1.057 323 E CA 0.026 56.404 56.400 -0.037 0.000 0.866 323 E CB 0.543 30.228 29.700 -0.024 0.000 0.916 323 E HN 0.111 nan 8.360 nan 0.000 0.500 324 V N -0.555 119.255 119.914 -0.174 0.000 3.102 324 V HA 0.134 4.253 4.120 -0.002 0.000 0.225 324 V C -0.119 175.671 176.094 -0.508 0.000 1.301 324 V CA 0.177 62.201 62.300 -0.460 0.000 1.308 324 V CB 0.385 31.711 31.823 -0.829 0.000 1.129 324 V HN 0.023 nan 8.190 nan 0.000 0.502 325 F N 1.244 121.149 119.950 -0.075 0.000 2.415 325 F HA 0.466 4.992 4.527 -0.002 0.000 0.348 325 F C 0.475 176.226 175.800 -0.082 0.000 1.119 325 F CA -0.570 57.382 58.000 -0.080 0.000 1.069 325 F CB 0.687 39.646 39.000 -0.068 0.000 1.124 325 F HN -0.037 nan 8.300 nan 0.000 0.472 326 E N 2.347 122.578 120.200 0.053 0.000 2.360 326 E HA 0.039 4.388 4.350 -0.002 0.000 0.269 326 E C -0.271 176.330 176.600 0.003 0.000 1.022 326 E CA -0.059 56.344 56.400 0.005 0.000 0.887 326 E CB 0.213 29.892 29.700 -0.035 0.000 0.990 326 E HN 0.720 nan 8.360 nan 0.000 0.426 327 N N 3.664 122.368 118.700 0.006 0.000 2.688 327 N HA -0.173 4.567 4.740 -0.002 0.000 0.258 327 N C -2.121 173.394 175.510 0.007 0.000 1.016 327 N CA -0.001 53.050 53.050 0.001 0.000 0.747 327 N CB -0.410 38.063 38.487 -0.023 0.000 0.895 327 N HN 0.480 nan 8.380 nan 0.000 0.543 328 P HA -0.208 nan 4.420 nan 0.000 0.217 328 P C 0.294 177.607 177.300 0.022 0.000 1.151 328 P CA 1.414 64.529 63.100 0.026 0.000 0.849 328 P CB 0.148 31.887 31.700 0.065 0.000 0.787 329 D N -0.405 120.026 120.400 0.052 0.000 2.324 329 D HA -0.004 4.635 4.640 -0.002 0.000 0.235 329 D C 0.682 177.116 176.300 0.224 0.000 1.095 329 D CA 0.437 54.502 54.000 0.107 0.000 0.871 329 D CB 0.167 41.005 40.800 0.063 0.000 0.906 329 D HN 0.416 nan 8.370 nan 0.000 0.522 330 E N 0.775 121.054 120.200 0.130 0.000 2.145 330 E HA 0.095 4.444 4.350 -0.002 0.000 0.270 330 E C -1.051 175.493 176.600 -0.094 0.000 0.906 330 E CA -0.716 55.712 56.400 0.046 0.000 0.761 330 E CB 0.944 30.634 29.700 -0.016 0.000 1.116 330 E HN -0.142 nan 8.360 nan 0.000 0.408 331 F N 5.604 125.263 119.950 -0.485 0.000 2.512 331 F HA 0.167 4.693 4.527 -0.001 0.000 0.350 331 F C -0.253 175.258 175.800 -0.481 0.000 1.212 331 F CA -0.161 57.389 58.000 -0.751 0.000 1.099 331 F CB 0.149 38.395 39.000 -1.257 0.000 1.238 331 F HN 0.362 nan 8.300 nan 0.000 0.600 332 N N 7.042 125.396 118.700 -0.577 0.000 2.621 332 N HA 0.087 4.826 4.740 -0.002 0.000 0.237 332 N C 0.846 176.098 175.510 -0.430 0.000 0.997 332 N CA -0.455 52.368 53.050 -0.379 0.000 0.918 332 N CB 0.852 39.160 38.487 -0.299 0.000 1.122 332 N HN 0.855 nan 8.380 nan 0.000 0.510 333 M N 2.661 122.118 119.600 -0.237 0.000 2.279 333 M HA -0.067 4.412 4.480 -0.002 0.000 0.264 333 M C -0.391 175.903 176.300 -0.011 0.000 1.062 333 M CA 1.755 57.024 55.300 -0.052 0.000 1.099 333 M CB -0.026 32.729 32.600 0.258 0.000 1.394 333 M HN 0.317 nan 8.290 nan 0.000 0.426 334 N N 0.521 119.187 118.700 -0.056 0.000 2.322 334 N HA 0.097 4.836 4.740 -0.002 0.000 0.194 334 N C -0.001 175.437 175.510 -0.119 0.000 1.126 334 N CA -0.277 52.752 53.050 -0.037 0.000 0.845 334 N CB 0.005 38.477 38.487 -0.026 0.000 0.976 334 N HN 0.327 nan 8.380 nan 0.000 0.475 335 R N 2.438 122.782 120.500 -0.260 0.000 2.505 335 R HA -0.139 4.201 4.340 -0.002 0.000 0.274 335 R C 0.060 176.092 176.300 -0.447 0.000 0.955 335 R CA 0.484 56.311 56.100 -0.454 0.000 1.109 335 R CB 0.393 30.200 30.300 -0.822 0.000 0.890 335 R HN 0.061 nan 8.270 nan 0.000 0.415 336 K N 5.674 125.879 120.400 -0.324 0.000 2.250 336 K HA 0.060 4.379 4.320 -0.002 0.000 0.280 336 K C -1.058 175.432 176.600 -0.183 0.000 1.098 336 K CA -0.526 55.663 56.287 -0.163 0.000 0.916 336 K CB 0.436 32.885 32.500 -0.085 0.000 1.209 336 K HN 0.410 nan 8.250 nan 0.000 0.461 337 W N 5.233 126.550 121.300 0.027 0.000 2.158 337 W HA 0.135 4.794 4.660 -0.002 0.000 0.339 337 W C -1.313 175.203 176.519 -0.004 0.000 1.294 337 W CA -1.044 56.326 57.345 0.042 0.000 1.231 337 W CB 0.246 29.741 29.460 0.057 0.000 1.143 337 W HN 0.572 nan 8.180 nan 0.000 0.571 338 P HA 0.324 nan 4.420 nan 0.000 0.317 338 P C -1.980 175.352 177.300 0.054 0.000 1.307 338 P CA -0.704 62.418 63.100 0.037 0.000 0.749 338 P CB 0.352 31.965 31.700 -0.144 0.000 1.377 339 P HA 0.177 nan 4.420 nan 0.000 0.252 339 P C 0.033 177.330 177.300 -0.006 0.000 1.218 339 P CA 0.552 63.655 63.100 0.005 0.000 0.807 339 P CB 0.476 32.174 31.700 -0.003 0.000 1.072 340 Q N 0.867 120.613 119.800 -0.090 0.000 2.267 340 Q HA 0.227 4.566 4.340 -0.002 0.000 0.255 340 Q C -0.368 175.631 176.000 -0.001 0.000 0.923 340 Q CA -0.105 55.633 55.803 -0.107 0.000 0.925 340 Q CB 0.270 28.773 28.738 -0.392 0.000 1.195 340 Q HN -0.023 nan 8.270 nan 0.000 0.417 341 D N 4.535 125.024 120.400 0.149 0.000 2.417 341 D HA 0.087 4.727 4.640 -0.002 0.000 0.250 341 D C -2.166 174.359 176.300 0.375 0.000 1.166 341 D CA -1.267 52.873 54.000 0.233 0.000 0.881 341 D CB 0.475 41.481 40.800 0.343 0.000 1.164 341 D HN 0.262 nan 8.370 nan 0.000 0.467 342 P HA 0.071 nan 4.420 nan 0.000 0.272 342 P C 0.139 177.627 177.300 0.313 0.000 1.223 342 P CA -0.186 63.222 63.100 0.513 0.000 0.784 342 P CB 0.821 32.715 31.700 0.324 0.000 0.923 343 L N 1.203 122.567 121.223 0.234 0.000 2.848 343 L HA 0.243 4.582 4.340 -0.002 0.000 0.240 343 L C 2.237 179.163 176.870 0.093 0.000 1.232 343 L CA 0.014 54.930 54.840 0.127 0.000 1.031 343 L CB -0.609 41.438 42.059 -0.020 0.000 1.338 343 L HN 0.478 nan 8.230 nan 0.000 0.509 344 G N 0.242 109.100 108.800 0.097 0.000 2.462 344 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.220 344 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.220 344 G C 0.952 175.706 174.900 -0.243 0.000 1.121 344 G CA 0.673 45.732 45.100 -0.069 0.000 0.758 344 G HN 0.373 nan 8.290 nan 0.000 0.559 345 F N 0.782 120.756 119.950 0.041 0.000 2.668 345 F HA 0.451 4.977 4.527 -0.002 0.000 0.301 345 F C 1.437 177.269 175.800 0.053 0.000 1.106 345 F CA 0.156 58.173 58.000 0.027 0.000 1.289 345 F CB 0.713 39.710 39.000 -0.004 0.000 1.006 345 F HN 0.377 nan 8.300 nan 0.000 0.535 346 G N 0.883 109.798 108.800 0.192 0.000 2.681 346 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.220 346 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.220 346 G C -1.248 173.841 174.900 0.315 0.000 1.353 346 G CA -0.650 44.563 45.100 0.190 0.000 0.872 346 G HN 0.103 nan 8.290 nan 0.000 0.557 347 F N -0.131 119.849 119.950 0.051 0.000 2.686 347 F HA 0.678 5.204 4.527 -0.001 0.000 0.311 347 F C 0.886 176.714 175.800 0.046 0.000 1.128 347 F CA 1.416 59.439 58.000 0.039 0.000 0.946 347 F CB 1.382 40.385 39.000 0.005 0.000 1.336 347 F HN 2.481 nan 8.300 nan 0.000 0.457 348 G N 3.005 111.537 108.800 -0.446 0.000 2.645 348 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.239 348 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.239 348 G C 0.277 175.104 174.900 -0.123 0.000 1.331 348 G CA 0.147 45.097 45.100 -0.250 0.000 0.890 348 G HN 0.686 nan 8.290 nan 0.000 0.572 349 D N -0.408 119.949 120.400 -0.072 0.000 2.149 349 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 349 D C 1.862 178.146 176.300 -0.026 0.000 1.001 349 D CA 1.774 55.738 54.000 -0.060 0.000 0.849 349 D CB -0.259 40.486 40.800 -0.092 0.000 0.939 349 D HN 0.555 nan 8.370 nan 0.000 0.449 350 H N 0.076 119.171 119.070 0.040 0.000 2.547 350 H HA 0.098 4.654 4.556 -0.002 0.000 0.266 350 H C 0.632 176.009 175.328 0.081 0.000 0.988 350 H CA -0.089 55.996 56.048 0.060 0.000 1.147 350 H CB 0.161 29.898 29.762 -0.042 0.000 1.365 350 H HN 0.063 nan 8.280 nan 0.000 0.589 351 R N 0.986 121.565 120.500 0.131 0.000 2.538 351 R HA -0.101 4.238 4.340 -0.002 0.000 0.273 351 R C 0.094 176.457 176.300 0.104 0.000 0.967 351 R CA 0.002 56.166 56.100 0.107 0.000 1.101 351 R CB 0.158 30.471 30.300 0.022 0.000 0.908 351 R HN 0.261 nan 8.270 nan 0.000 0.411 352 C N 6.028 125.411 119.300 0.140 0.000 2.155 352 C HA -0.116 4.343 4.460 -0.002 0.000 0.396 352 C C 2.270 177.251 174.990 -0.015 0.000 1.545 352 C CA 0.085 59.173 59.018 0.116 0.000 1.442 352 C CB -1.477 26.436 27.740 0.288 0.000 2.553 352 C HN 0.931 nan 8.230 nan 0.000 0.598 353 I N 5.069 125.607 120.570 -0.053 0.000 2.361 353 I HA -0.095 4.074 4.170 -0.002 0.000 0.251 353 I C 1.988 177.878 176.117 -0.379 0.000 1.133 353 I CA 1.961 63.140 61.300 -0.200 0.000 1.413 353 I CB 0.090 37.942 38.000 -0.247 0.000 1.073 353 I HN 0.870 nan 8.210 nan 0.000 0.424 354 A N -0.201 122.400 122.820 -0.365 0.000 2.507 354 A HA 0.045 4.364 4.320 -0.002 0.000 0.270 354 A C 1.797 179.313 177.584 -0.114 0.000 1.318 354 A CA -0.017 51.869 52.037 -0.251 0.000 0.924 354 A CB -0.488 18.383 19.000 -0.215 0.000 1.061 354 A HN 0.554 nan 8.150 nan 0.000 0.516 355 E N 0.088 120.106 120.200 -0.302 0.000 2.097 355 E HA -0.278 4.071 4.350 -0.002 0.000 0.196 355 E C 1.380 177.598 176.600 -0.638 0.000 1.000 355 E CA 1.785 57.729 56.400 -0.759 0.000 0.804 355 E CB -0.207 28.937 29.700 -0.927 0.000 0.740 355 E HN 0.770 nan 8.360 nan 0.000 0.454 356 H N -0.327 118.635 119.070 -0.181 0.000 2.428 356 H HA -0.082 4.474 4.556 -0.002 0.000 0.296 356 H C 2.221 177.546 175.328 -0.005 0.000 1.062 356 H CA 1.196 57.189 56.048 -0.091 0.000 1.350 356 H CB -0.185 29.561 29.762 -0.026 0.000 1.403 356 H HN 0.256 nan 8.280 nan 0.000 0.533 357 L N 1.090 122.413 121.223 0.166 0.000 2.156 357 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 357 L C 2.443 179.396 176.870 0.138 0.000 1.095 357 L CA 1.450 56.402 54.840 0.187 0.000 0.770 357 L CB -0.617 41.624 42.059 0.303 0.000 0.914 357 L HN 0.130 nan 8.230 nan 0.000 0.439 358 A N -0.361 122.529 122.820 0.118 0.000 1.855 358 A HA -0.202 4.117 4.320 -0.002 0.000 0.215 358 A C 2.366 180.053 177.584 0.171 0.000 1.191 358 A CA 1.835 53.982 52.037 0.184 0.000 0.613 358 A CB -0.512 18.723 19.000 0.391 0.000 0.829 358 A HN 0.440 nan 8.150 nan 0.000 0.442 359 K N -0.316 120.141 120.400 0.096 0.000 2.063 359 K HA -0.086 4.233 4.320 -0.002 0.000 0.208 359 K C 2.260 178.934 176.600 0.123 0.000 1.048 359 K CA 1.167 57.519 56.287 0.109 0.000 0.928 359 K CB -0.323 32.184 32.500 0.012 0.000 0.713 359 K HN 0.449 nan 8.250 nan 0.000 0.442 360 A N 1.409 124.291 122.820 0.103 0.000 1.908 360 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 360 A C 1.891 179.527 177.584 0.086 0.000 1.181 360 A CA 1.652 53.747 52.037 0.096 0.000 0.627 360 A CB -0.401 18.654 19.000 0.092 0.000 0.818 360 A HN 0.315 nan 8.150 nan 0.000 0.445 361 E N -0.339 119.909 120.200 0.080 0.000 2.072 361 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 361 E C 2.013 178.641 176.600 0.045 0.000 0.985 361 E CA 1.078 57.500 56.400 0.036 0.000 0.801 361 E CB -0.256 29.459 29.700 0.024 0.000 0.750 361 E HN 0.625 nan 8.360 nan 0.000 0.452 362 L N 0.492 121.790 121.223 0.127 0.000 2.027 362 L HA -0.158 4.181 4.340 -0.002 0.000 0.206 362 L C 2.617 179.664 176.870 0.294 0.000 1.074 362 L CA 1.208 56.181 54.840 0.221 0.000 0.745 362 L CB -0.530 41.730 42.059 0.335 0.000 0.898 362 L HN 0.145 nan 8.230 nan 0.000 0.433 363 T N -1.234 113.478 114.554 0.264 0.000 2.803 363 T HA -0.180 4.169 4.350 -0.002 0.000 0.269 363 T C 1.808 176.629 174.700 0.202 0.000 1.052 363 T CA 1.863 64.127 62.100 0.273 0.000 1.136 363 T CB -0.177 68.808 68.868 0.195 0.000 0.864 363 T HN 0.337 nan 8.240 nan 0.000 0.467 364 T N 1.075 115.700 114.554 0.118 0.000 2.985 364 T HA 0.044 4.393 4.350 -0.002 0.000 0.266 364 T C 2.053 176.778 174.700 0.041 0.000 1.076 364 T CA 0.373 62.513 62.100 0.066 0.000 1.135 364 T CB -0.122 68.759 68.868 0.022 0.000 0.890 364 T HN 0.154 nan 8.240 nan 0.000 0.480 365 V N 0.414 120.318 119.914 -0.016 0.000 2.346 365 V HA 0.043 4.162 4.120 -0.002 0.000 0.244 365 V C 1.694 177.699 176.094 -0.148 0.000 1.037 365 V CA 1.377 63.603 62.300 -0.123 0.000 1.029 365 V CB -0.484 31.110 31.823 -0.381 0.000 0.663 365 V HN 0.487 nan 8.190 nan 0.000 0.454 366 F N 0.527 120.648 119.950 0.285 0.000 2.811 366 F HA 0.017 4.543 4.527 -0.001 0.000 0.301 366 F C 2.061 177.988 175.800 0.211 0.000 1.151 366 F CA 0.738 58.922 58.000 0.305 0.000 1.412 366 F CB -0.030 39.244 39.000 0.458 0.000 1.113 366 F HN 0.265 nan 8.300 nan 0.000 0.579 367 S N -2.424 113.434 115.700 0.264 0.000 2.593 367 S HA 0.157 4.626 4.470 -0.002 0.000 0.236 367 S C 0.856 175.522 174.600 0.110 0.000 0.991 367 S CA 0.160 58.469 58.200 0.182 0.000 0.963 367 S CB 0.071 63.366 63.200 0.159 0.000 0.865 367 S HN 0.127 nan 8.310 nan 0.000 0.488 368 T N 0.712 115.317 114.554 0.085 0.000 3.074 368 T HA 0.243 4.592 4.350 -0.002 0.000 0.258 368 T C 1.030 175.687 174.700 -0.073 0.000 0.891 368 T CA 0.198 62.300 62.100 0.005 0.000 0.867 368 T CB -0.089 68.772 68.868 -0.012 0.000 1.261 368 T HN 0.213 nan 8.240 nan 0.000 0.537 369 L N 0.986 122.159 121.223 -0.084 0.000 2.005 369 L HA 0.071 4.411 4.340 -0.002 0.000 0.207 369 L C 1.785 178.486 176.870 -0.283 0.000 1.072 369 L CA 2.013 56.684 54.840 -0.281 0.000 0.744 369 L CB -0.556 41.259 42.059 -0.407 0.000 0.895 369 L HN 0.286 nan 8.230 nan 0.000 0.433 370 Y N -0.916 119.402 120.300 0.030 0.000 2.561 370 Y HA -0.027 4.522 4.550 -0.001 0.000 0.291 370 Y C 2.357 178.264 175.900 0.010 0.000 1.141 370 Y CA 0.485 58.614 58.100 0.048 0.000 1.303 370 Y CB -0.217 38.273 38.460 0.050 0.000 1.015 370 Y HN 0.305 nan 8.280 nan 0.000 0.547 371 Q N 0.066 119.912 119.800 0.077 0.000 2.432 371 Q HA -0.071 4.268 4.340 -0.002 0.000 0.205 371 Q C 1.696 177.647 176.000 -0.082 0.000 0.945 371 Q CA 0.838 56.650 55.803 0.016 0.000 0.924 371 Q CB 0.298 29.042 28.738 0.011 0.000 1.016 371 Q HN 0.443 nan 8.270 nan 0.000 0.503 372 K N -0.799 119.477 120.400 -0.206 0.000 2.391 372 K HA 0.127 4.446 4.320 -0.002 0.000 0.197 372 K C -0.302 175.957 176.600 -0.567 0.000 1.087 372 K CA 0.205 56.224 56.287 -0.447 0.000 1.012 372 K CB 0.757 32.847 32.500 -0.683 0.000 0.925 372 K HN -0.091 nan 8.250 nan 0.000 0.547 373 F N 1.282 121.172 119.950 -0.100 0.000 2.931 373 F HA 0.327 4.853 4.527 -0.002 0.000 0.375 373 F C -2.089 173.720 175.800 0.016 0.000 1.243 373 F CA -1.942 56.020 58.000 -0.064 0.000 1.206 373 F CB 2.096 40.983 39.000 -0.189 0.000 1.643 373 F HN -0.068 nan 8.300 nan 0.000 0.593 374 P HA -0.003 nan 4.420 nan 0.000 0.235 374 P C 0.334 177.753 177.300 0.200 0.000 1.177 374 P CA 0.939 64.165 63.100 0.211 0.000 0.785 374 P CB 0.420 32.200 31.700 0.133 0.000 0.885 375 D N -0.190 120.324 120.400 0.190 0.000 2.427 375 D HA 0.122 4.761 4.640 -0.002 0.000 0.224 375 D C 0.378 176.758 176.300 0.134 0.000 1.157 375 D CA -0.199 53.883 54.000 0.137 0.000 0.828 375 D CB 0.025 40.887 40.800 0.103 0.000 0.974 375 D HN 0.211 nan 8.370 nan 0.000 0.498 376 L N 0.730 122.060 121.223 0.178 0.000 2.319 376 L HA 0.267 4.607 4.340 -0.002 0.000 0.280 376 L C -0.275 176.673 176.870 0.131 0.000 1.099 376 L CA 0.204 55.118 54.840 0.123 0.000 0.828 376 L CB 0.412 42.493 42.059 0.037 0.000 1.150 376 L HN -0.286 nan 8.230 nan 0.000 0.442 377 K N 3.095 123.538 120.400 0.072 0.000 2.512 377 K HA 0.487 4.806 4.320 -0.002 0.000 0.263 377 K C -1.435 175.184 176.600 0.032 0.000 0.966 377 K CA -0.951 55.375 56.287 0.064 0.000 0.851 377 K CB 2.375 34.898 32.500 0.038 0.000 1.395 377 K HN 0.347 nan 8.250 nan 0.000 0.440 378 V N 1.964 121.896 119.914 0.030 0.000 2.439 378 V HA 0.116 4.235 4.120 -0.002 0.000 0.271 378 V C 0.898 176.986 176.094 -0.010 0.000 1.040 378 V CA -0.204 62.100 62.300 0.008 0.000 1.002 378 V CB 0.626 32.452 31.823 0.006 0.000 1.000 378 V HN 0.933 nan 8.190 nan 0.000 0.477 379 A N 4.857 127.664 122.820 -0.021 0.000 2.236 379 A HA 0.424 4.743 4.320 -0.002 0.000 0.214 379 A C 0.602 178.169 177.584 -0.028 0.000 1.287 379 A CA 0.572 52.590 52.037 -0.030 0.000 0.909 379 A CB -0.654 18.321 19.000 -0.042 0.000 0.839 379 A HN 1.305 nan 8.150 nan 0.000 0.486 380 V N -4.929 114.970 119.914 -0.025 0.000 2.971 380 V HA 0.654 4.773 4.120 -0.002 0.000 0.309 380 V C -3.311 172.772 176.094 -0.018 0.000 1.130 380 V CA -2.763 59.523 62.300 -0.024 0.000 0.964 380 V CB 1.430 33.234 31.823 -0.032 0.000 1.029 380 V HN 0.066 nan 8.190 nan 0.000 0.427 381 P HA 0.264 nan 4.420 nan 0.000 0.266 381 P C 1.123 178.424 177.300 0.001 0.000 1.195 381 P CA -0.109 62.988 63.100 -0.005 0.000 0.768 381 P CB 0.482 32.182 31.700 -0.001 0.000 0.838 382 L N 1.276 122.503 121.223 0.007 0.000 2.447 382 L HA -0.097 4.242 4.340 -0.002 0.000 0.225 382 L C 1.860 178.768 176.870 0.064 0.000 1.148 382 L CA 1.652 56.507 54.840 0.025 0.000 0.808 382 L CB -0.900 41.168 42.059 0.016 0.000 0.928 382 L HN 0.596 nan 8.230 nan 0.000 0.448 383 G N -0.788 108.041 108.800 0.049 0.000 3.159 383 G HA2 0.045 4.004 3.960 -0.002 0.000 0.232 383 G HA3 0.045 4.004 3.960 -0.002 0.000 0.232 383 G C 1.148 176.085 174.900 0.061 0.000 1.116 383 G CA -0.242 44.899 45.100 0.068 0.000 0.767 383 G HN 0.242 nan 8.290 nan 0.000 0.547 384 K N 0.424 120.846 120.400 0.036 0.000 2.478 384 K HA 0.326 4.645 4.320 -0.002 0.000 0.205 384 K C 0.031 176.625 176.600 -0.009 0.000 1.033 384 K CA -0.351 55.947 56.287 0.018 0.000 1.091 384 K CB 0.977 33.479 32.500 0.002 0.000 0.844 384 K HN 0.225 nan 8.250 nan 0.000 0.507 385 I N 2.218 122.774 120.570 -0.023 0.000 2.556 385 I HA -0.049 4.120 4.170 -0.002 0.000 0.284 385 I C 0.421 176.422 176.117 -0.193 0.000 1.114 385 I CA -0.221 60.976 61.300 -0.173 0.000 1.418 385 I CB 0.335 38.114 38.000 -0.369 0.000 1.394 385 I HN 0.059 nan 8.210 nan 0.000 0.552 386 N N 6.785 125.366 118.700 -0.199 0.000 2.605 386 N HA 0.106 4.845 4.740 -0.002 0.000 0.258 386 N C -0.859 174.556 175.510 -0.159 0.000 1.156 386 N CA 0.117 53.098 53.050 -0.114 0.000 1.008 386 N CB -0.104 38.339 38.487 -0.074 0.000 1.354 386 N HN 0.234 nan 8.380 nan 0.000 0.509 387 Y N 0.033 120.325 120.300 -0.013 0.000 2.295 387 Y HA 0.173 4.722 4.550 -0.001 0.000 0.331 387 Y C 1.712 177.598 175.900 -0.023 0.000 1.311 387 Y CA -0.566 57.522 58.100 -0.020 0.000 1.430 387 Y CB 0.479 38.928 38.460 -0.019 0.000 1.339 387 Y HN 0.289 nan 8.280 nan 0.000 0.552 388 T N -0.390 114.261 114.554 0.161 0.000 2.813 388 T HA 0.260 4.610 4.350 -0.002 0.000 0.297 388 T C -2.553 172.179 174.700 0.054 0.000 1.036 388 T CA -1.835 60.306 62.100 0.068 0.000 1.044 388 T CB 0.431 69.322 68.868 0.039 0.000 0.993 388 T HN 0.243 nan 8.240 nan 0.000 0.535 389 P HA 0.011 nan 4.420 nan 0.000 0.264 389 P C 0.768 178.058 177.300 -0.017 0.000 1.179 389 P CA -0.324 62.776 63.100 -0.001 0.000 0.763 389 P CB 0.213 31.902 31.700 -0.018 0.000 0.806 390 L N 2.849 124.056 121.223 -0.027 0.000 2.187 390 L HA -0.157 4.182 4.340 -0.002 0.000 0.213 390 L C 1.839 178.667 176.870 -0.070 0.000 1.100 390 L CA 1.740 56.550 54.840 -0.051 0.000 0.765 390 L CB -1.372 40.654 42.059 -0.054 0.000 0.904 390 L HN 0.533 nan 8.230 nan 0.000 0.437 391 N N -1.201 117.457 118.700 -0.070 0.000 2.383 391 N HA -0.034 4.706 4.740 -0.002 0.000 0.192 391 N C 0.608 176.046 175.510 -0.120 0.000 1.141 391 N CA 0.044 53.032 53.050 -0.103 0.000 0.851 391 N CB 0.589 39.022 38.487 -0.090 0.000 0.976 391 N HN 0.304 nan 8.380 nan 0.000 0.465 392 R N 0.115 120.564 120.500 -0.086 0.000 2.943 392 R HA 0.265 4.604 4.340 -0.002 0.000 0.246 392 R C -0.799 175.468 176.300 -0.056 0.000 1.201 392 R CA -0.851 55.203 56.100 -0.077 0.000 1.056 392 R CB 0.663 30.929 30.300 -0.056 0.000 1.243 392 R HN 0.020 nan 8.270 nan 0.000 0.498 393 D N 1.122 121.497 120.400 -0.041 0.000 2.472 393 D HA -0.028 4.612 4.640 -0.002 0.000 0.237 393 D C -0.341 175.956 176.300 -0.006 0.000 1.141 393 D CA 0.296 54.286 54.000 -0.018 0.000 0.875 393 D CB 0.960 41.749 40.800 -0.018 0.000 1.192 393 D HN 0.040 nan 8.370 nan 0.000 0.450 394 V N 1.965 121.885 119.914 0.008 0.000 2.673 394 V HA 0.483 4.602 4.120 -0.002 0.000 0.303 394 V C 0.752 176.859 176.094 0.021 0.000 1.046 394 V CA 1.166 63.476 62.300 0.017 0.000 1.126 394 V CB 0.493 32.335 31.823 0.032 0.000 0.934 394 V HN 0.712 nan 8.190 nan 0.000 0.487 395 G N 5.635 114.471 108.800 0.060 0.000 2.428 395 G HA2 0.503 4.462 3.960 -0.002 0.000 0.304 395 G HA3 0.503 4.462 3.960 -0.002 0.000 0.304 395 G C -1.721 173.237 174.900 0.097 0.000 1.303 395 G CA -0.647 44.483 45.100 0.049 0.000 0.825 395 G HN 0.747 nan 8.290 nan 0.000 0.484 396 I N 0.619 121.197 120.570 0.013 0.000 2.571 396 I HA 0.243 4.412 4.170 -0.002 0.000 0.289 396 I C 0.914 177.000 176.117 -0.052 0.000 1.115 396 I CA -0.818 60.443 61.300 -0.065 0.000 1.045 396 I CB 2.359 40.265 38.000 -0.156 0.000 1.238 396 I HN 0.302 nan 8.210 nan 0.000 0.424 397 V N 3.323 123.205 119.914 -0.053 0.000 2.255 397 V HA -0.138 3.981 4.120 -0.002 0.000 0.243 397 V C 0.285 176.354 176.094 -0.042 0.000 1.038 397 V CA 1.637 63.914 62.300 -0.037 0.000 1.008 397 V CB -0.586 31.220 31.823 -0.027 0.000 0.645 397 V HN 0.963 nan 8.190 nan 0.000 0.449 398 D N -1.423 118.943 120.400 -0.058 0.000 2.819 398 D HA 0.509 5.148 4.640 -0.002 0.000 0.232 398 D C -1.187 175.073 176.300 -0.066 0.000 1.160 398 D CA -0.499 53.472 54.000 -0.047 0.000 0.858 398 D CB 2.025 42.805 40.800 -0.034 0.000 1.610 398 D HN 0.026 nan 8.370 nan 0.000 0.481 399 L N 2.543 123.739 121.223 -0.045 0.000 2.442 399 L HA 0.519 4.858 4.340 -0.002 0.000 0.261 399 L C -2.763 174.093 176.870 -0.024 0.000 1.000 399 L CA -1.775 53.037 54.840 -0.047 0.000 0.882 399 L CB 1.770 43.809 42.059 -0.033 0.000 1.207 399 L HN 0.328 nan 8.230 nan 0.000 0.443 400 P HA 0.401 nan 4.420 nan 0.000 0.275 400 P C -1.059 176.233 177.300 -0.015 0.000 1.227 400 P CA -0.143 62.946 63.100 -0.019 0.000 0.781 400 P CB 1.303 32.987 31.700 -0.027 0.000 0.906 401 V N 0.526 120.437 119.914 -0.005 0.000 3.182 401 V HA 0.835 4.954 4.120 -0.002 0.000 0.308 401 V C -0.699 175.384 176.094 -0.019 0.000 1.240 401 V CA -1.282 61.019 62.300 0.002 0.000 1.063 401 V CB 1.870 33.703 31.823 0.016 0.000 1.076 401 V HN 0.508 nan 8.190 nan 0.000 0.446 402 I N -0.296 120.248 120.570 -0.043 0.000 2.894 402 I HA 0.998 5.167 4.170 -0.002 0.000 0.302 402 I C -0.807 175.220 176.117 -0.150 0.000 1.188 402 I CA -0.655 60.511 61.300 -0.223 0.000 1.014 402 I CB 2.171 40.048 38.000 -0.203 0.000 1.242 402 I HN 0.939 nan 8.210 nan 0.000 0.430 403 F N 0.000 119.812 119.950 -0.229 0.000 2.286 403 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 403 F CA 0.000 57.851 58.000 -0.248 0.000 1.383 403 F CB 0.000 38.584 39.000 -0.693 0.000 1.145 403 F HN 0.000 nan 8.300 nan 0.000 0.574