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 1z7q_1_a DATA FIRST_RESID 1 DATA SEQUENCE QFNPYGDNGG TILGIAGEDF AVLAGDTRNI TDYSINSRYE PKVFDCGDNI DATA SEQUENCE VMSANGFAAD GDALVKRFKN SVKWYHFDHN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEDGKG AVYSFDPVGS YEREQCRAGG AAASLIMPFL DATA SEQUENCE DNQVNFKNQY EPGTNGKVKK PLKYLSVEEV IKLVRDSFTS ATERHIQVGD DATA SEQUENCE GLEILIVTKD GVRKEFYELK RD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.060 176.000 0.100 0.000 1.003 1 Q CA 0.000 55.831 55.803 0.047 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 2 F N 4.347 124.272 119.950 -0.042 0.000 2.444 2 F HA 0.466 4.993 4.527 0.000 0.000 0.360 2 F C -0.345 175.413 175.800 -0.071 0.000 1.106 2 F CA -0.481 57.492 58.000 -0.045 0.000 1.170 2 F CB 0.505 39.482 39.000 -0.039 0.000 1.113 2 F HN 0.640 nan 8.300 nan 0.000 0.521 3 N N 8.471 126.890 118.700 -0.468 0.000 2.457 3 N HA 0.299 5.039 4.740 0.000 0.000 0.250 3 N C -1.930 173.018 175.510 -0.937 0.000 0.982 3 N CA -1.815 50.877 53.050 -0.597 0.000 0.941 3 N CB 1.342 39.675 38.487 -0.256 0.000 1.120 3 N HN 0.413 nan 8.380 nan 0.000 0.505 4 P HA -0.002 nan 4.420 nan 0.000 0.242 4 P C -0.925 175.914 177.300 -0.769 0.000 1.197 4 P CA 0.545 63.081 63.100 -0.940 0.000 0.765 4 P CB -0.014 31.208 31.700 -0.797 0.000 0.936 5 Y N 0.103 120.055 120.300 -0.580 0.000 2.549 5 Y HA 0.700 5.250 4.550 0.000 0.000 0.339 5 Y C 0.974 176.512 175.900 -0.603 0.000 1.053 5 Y CA -0.792 56.765 58.100 -0.904 0.000 1.105 5 Y CB 1.967 39.950 38.460 -0.794 0.000 1.258 5 Y HN -0.136 nan 8.280 nan 0.000 0.478 6 G N 0.498 109.038 108.800 -0.433 0.000 2.720 6 G HA2 0.423 4.383 3.960 0.000 0.000 0.295 6 G HA3 0.423 4.383 3.960 0.000 0.000 0.295 6 G C -2.296 172.882 174.900 0.463 0.000 1.437 6 G CA -0.785 44.436 45.100 0.201 0.000 0.886 6 G HN 0.455 nan 8.290 nan 0.000 0.509 7 D N -0.538 120.048 120.400 0.310 0.000 2.381 7 D HA 0.366 5.006 4.640 0.000 0.000 0.235 7 D C -0.086 176.333 176.300 0.197 0.000 1.068 7 D CA -0.668 53.496 54.000 0.273 0.000 0.832 7 D CB 1.067 41.983 40.800 0.192 0.000 1.101 7 D HN 0.175 nan 8.370 nan 0.000 0.515 8 N N 2.914 121.722 118.700 0.179 0.000 2.558 8 N HA 0.372 5.112 4.740 0.000 0.000 0.281 8 N C 0.984 176.533 175.510 0.064 0.000 1.219 8 N CA 0.018 53.134 53.050 0.110 0.000 0.942 8 N CB 1.055 39.595 38.487 0.088 0.000 1.241 8 N HN 0.640 nan 8.380 nan 0.000 0.511 9 G N 0.693 109.528 108.800 0.058 0.000 2.652 9 G HA2 -0.045 3.915 3.960 0.000 0.000 0.318 9 G HA3 -0.045 3.915 3.960 0.000 0.000 0.318 9 G C 0.489 175.385 174.900 -0.007 0.000 1.295 9 G CA 0.156 45.267 45.100 0.019 0.000 0.999 9 G HN 1.068 nan 8.290 nan 0.000 0.548 10 G N -3.599 105.178 108.800 -0.037 0.000 2.755 10 G HA2 0.463 4.423 3.960 0.000 0.000 0.686 10 G HA3 0.463 4.423 3.960 0.000 0.000 0.686 10 G C -0.303 174.561 174.900 -0.061 0.000 1.427 10 G CA 0.470 45.547 45.100 -0.038 0.000 0.873 10 G HN 2.255 nan 8.290 nan 0.000 0.580 11 T N 0.481 115.015 114.554 -0.033 0.000 2.982 11 T HA 0.650 5.000 4.350 0.000 0.000 0.321 11 T C -0.211 174.527 174.700 0.065 0.000 1.229 11 T CA 0.229 62.305 62.100 -0.041 0.000 1.044 11 T CB 1.559 70.326 68.868 -0.167 0.000 1.184 11 T HN 1.660 nan 8.240 nan 0.000 0.477 12 I N 0.560 121.157 120.570 0.047 0.000 3.042 12 I HA 0.986 5.156 4.170 0.000 0.000 0.310 12 I C -1.573 174.612 176.117 0.114 0.000 1.117 12 I CA -1.540 59.812 61.300 0.085 0.000 1.003 12 I CB 1.682 39.657 38.000 -0.042 0.000 1.228 12 I HN 0.544 nan 8.210 nan 0.000 0.443 13 L N 1.586 122.891 121.223 0.136 0.000 2.505 13 L HA 0.943 5.283 4.340 0.000 0.000 0.259 13 L C -0.891 176.015 176.870 0.060 0.000 0.952 13 L CA -0.081 54.836 54.840 0.129 0.000 0.840 13 L CB 2.073 44.309 42.059 0.295 0.000 1.358 13 L HN 0.990 nan 8.230 nan 0.000 0.409 14 G N 4.427 113.247 108.800 0.033 0.000 2.737 14 G HA2 0.636 4.596 3.960 0.000 0.000 0.290 14 G HA3 0.636 4.596 3.960 0.000 0.000 0.290 14 G C -1.663 173.234 174.900 -0.006 0.000 1.482 14 G CA -0.253 44.850 45.100 0.004 0.000 1.017 14 G HN 0.428 nan 8.290 nan 0.000 0.529 15 I N 1.611 122.176 120.570 -0.008 0.000 2.493 15 I HA 0.649 4.819 4.170 0.000 0.000 0.298 15 I C 0.501 176.549 176.117 -0.115 0.000 0.998 15 I CA -0.868 60.415 61.300 -0.029 0.000 1.137 15 I CB 2.285 40.298 38.000 0.022 0.000 1.310 15 I HN 0.564 nan 8.210 nan 0.000 0.445 16 A N 4.456 127.174 122.820 -0.169 0.000 2.256 16 A HA 0.781 5.101 4.320 0.000 0.000 0.317 16 A C 0.261 177.546 177.584 -0.500 0.000 1.318 16 A CA -0.401 51.447 52.037 -0.314 0.000 0.894 16 A CB 0.081 18.916 19.000 -0.274 0.000 1.165 16 A HN 0.820 nan 8.150 nan 0.000 0.525 17 G N 0.161 108.397 108.800 -0.940 0.000 2.547 17 G HA2 0.356 4.316 3.960 0.000 0.000 0.291 17 G HA3 0.356 4.316 3.960 0.000 0.000 0.291 17 G C 0.745 175.097 174.900 -0.913 0.000 1.211 17 G CA -0.144 44.168 45.100 -1.313 0.000 0.950 17 G HN 0.723 nan 8.290 nan 0.000 0.504 18 E N -0.111 119.719 120.200 -0.617 0.000 2.147 18 E HA -0.183 4.167 4.350 0.000 0.000 0.199 18 E C 0.533 177.035 176.600 -0.163 0.000 1.005 18 E CA 1.807 57.998 56.400 -0.348 0.000 0.810 18 E CB 0.162 29.814 29.700 -0.080 0.000 0.736 18 E HN 0.615 nan 8.360 nan 0.000 0.460 19 D N -1.980 118.423 120.400 0.005 0.000 2.914 19 D HA 0.111 4.751 4.640 0.000 0.000 0.349 19 D C -0.182 176.250 176.300 0.219 0.000 1.540 19 D CA -0.437 53.612 54.000 0.081 0.000 0.778 19 D CB -1.104 39.769 40.800 0.120 0.000 1.213 19 D HN 0.086 nan 8.370 nan 0.000 0.451 20 F N -1.456 118.467 119.950 -0.045 0.000 2.858 20 F HA 0.856 5.383 4.527 0.000 0.000 0.319 20 F C -2.153 173.630 175.800 -0.029 0.000 1.166 20 F CA -1.502 56.485 58.000 -0.022 0.000 0.899 20 F CB 0.933 39.931 39.000 -0.003 0.000 1.332 20 F HN 0.081 nan 8.300 nan 0.000 0.461 21 A N 0.817 123.615 122.820 -0.036 0.000 2.572 21 A HA 0.876 5.196 4.320 0.000 0.000 0.295 21 A C -1.372 176.246 177.584 0.056 0.000 1.072 21 A CA -0.275 51.677 52.037 -0.141 0.000 0.691 21 A CB 1.496 20.424 19.000 -0.120 0.000 1.291 21 A HN 2.224 nan 8.150 nan 0.000 0.404 22 V N -0.771 119.163 119.914 0.032 0.000 3.074 22 V HA 0.932 5.052 4.120 0.000 0.000 0.314 22 V C -0.796 175.309 176.094 0.019 0.000 1.117 22 V CA -0.877 61.465 62.300 0.070 0.000 1.014 22 V CB 1.970 33.862 31.823 0.115 0.000 1.057 22 V HN 1.221 nan 8.190 nan 0.000 0.438 23 L N 2.080 123.308 121.223 0.008 0.000 2.676 23 L HA 0.783 5.123 4.340 0.000 0.000 0.262 23 L C -0.416 176.427 176.870 -0.045 0.000 0.965 23 L CA -0.128 54.701 54.840 -0.019 0.000 0.920 23 L CB 1.206 43.244 42.059 -0.035 0.000 1.260 23 L HN 1.233 nan 8.230 nan 0.000 0.422 24 A N 2.860 125.649 122.820 -0.052 0.000 2.313 24 A HA 1.017 5.337 4.320 0.000 0.000 0.323 24 A C -0.218 177.307 177.584 -0.098 0.000 1.133 24 A CA -0.130 51.822 52.037 -0.141 0.000 0.847 24 A CB 1.914 20.734 19.000 -0.301 0.000 1.308 24 A HN 0.848 nan 8.150 nan 0.000 0.475 25 G N 1.198 109.897 108.800 -0.168 0.000 2.596 25 G HA2 0.471 4.431 3.960 0.000 0.000 0.300 25 G HA3 0.471 4.431 3.960 0.000 0.000 0.300 25 G C -1.059 173.812 174.900 -0.049 0.000 1.370 25 G CA -0.207 44.878 45.100 -0.025 0.000 1.170 25 G HN 1.054 nan 8.290 nan 0.000 0.594 26 D N 0.973 121.435 120.400 0.104 0.000 2.370 26 D HA 0.108 4.748 4.640 0.000 0.000 0.235 26 D C 1.222 177.525 176.300 0.005 0.000 1.228 26 D CA 0.647 54.684 54.000 0.063 0.000 0.884 26 D CB 0.758 41.660 40.800 0.170 0.000 1.201 26 D HN 0.357 nan 8.370 nan 0.000 0.456 27 T N -2.062 112.503 114.554 0.019 0.000 3.022 27 T HA 0.044 4.394 4.350 0.000 0.000 0.250 27 T C 1.186 175.893 174.700 0.011 0.000 1.060 27 T CA -0.386 61.701 62.100 -0.023 0.000 1.013 27 T CB 0.120 68.998 68.868 0.015 0.000 0.982 27 T HN 0.501 nan 8.240 nan 0.000 0.508 28 R N 2.636 123.164 120.500 0.047 0.000 2.623 28 R HA 0.134 4.474 4.340 0.000 0.000 0.271 28 R C -0.490 175.829 176.300 0.032 0.000 1.043 28 R CA -0.000 56.132 56.100 0.053 0.000 1.083 28 R CB 0.232 30.566 30.300 0.056 0.000 0.974 28 R HN 0.200 nan 8.270 nan 0.000 0.436 29 N N 4.508 123.233 118.700 0.042 0.000 2.410 29 N HA 0.249 4.989 4.740 0.000 0.000 0.287 29 N C -1.363 174.178 175.510 0.052 0.000 1.044 29 N CA -0.604 52.469 53.050 0.038 0.000 0.881 29 N CB 1.106 39.612 38.487 0.033 0.000 1.405 29 N HN 0.527 nan 8.380 nan 0.000 0.490 30 I N -0.271 120.332 120.570 0.054 0.000 3.170 30 I HA 0.715 4.885 4.170 0.000 0.000 0.312 30 I C -0.429 175.730 176.117 0.071 0.000 1.085 30 I CA -0.632 60.706 61.300 0.064 0.000 0.999 30 I CB 1.957 39.995 38.000 0.063 0.000 1.233 30 I HN 0.271 nan 8.210 nan 0.000 0.467 31 T N 2.313 116.910 114.554 0.072 0.000 3.335 31 T HA 0.353 4.703 4.350 0.000 0.000 0.321 31 T C -0.645 174.087 174.700 0.053 0.000 0.960 31 T CA -0.054 62.090 62.100 0.074 0.000 1.034 31 T CB 0.311 69.230 68.868 0.086 0.000 1.040 31 T HN 0.894 nan 8.240 nan 0.000 0.454 32 D N 1.655 122.059 120.400 0.007 0.000 4.134 32 D HA -0.236 4.404 4.640 0.000 0.000 0.141 32 D C 0.219 176.438 176.300 -0.135 0.000 0.779 32 D CA 1.775 55.724 54.000 -0.085 0.000 1.126 32 D CB -0.680 40.116 40.800 -0.008 0.000 0.523 32 D HN 0.623 nan 8.370 nan 0.000 0.513 33 Y N 1.107 121.441 120.300 0.057 0.000 2.555 33 Y HA 0.399 4.949 4.550 -0.000 0.000 0.259 33 Y C 0.736 176.666 175.900 0.050 0.000 1.179 33 Y CA 0.170 58.301 58.100 0.051 0.000 1.230 33 Y CB 0.792 39.278 38.460 0.043 0.000 1.146 33 Y HN -0.054 nan 8.280 nan 0.000 0.526 34 S N -0.243 115.565 115.700 0.180 0.000 2.759 34 S HA 0.601 5.071 4.470 0.000 0.000 0.310 34 S C -0.710 173.952 174.600 0.104 0.000 1.123 34 S CA -0.582 57.696 58.200 0.130 0.000 0.959 34 S CB 1.624 64.888 63.200 0.107 0.000 1.172 34 S HN -0.121 nan 8.310 nan 0.000 0.539 35 I N 2.358 122.981 120.570 0.088 0.000 2.441 35 I HA 0.370 4.540 4.170 0.000 0.000 0.295 35 I C 0.018 176.177 176.117 0.070 0.000 0.994 35 I CA -0.395 60.952 61.300 0.078 0.000 1.144 35 I CB 1.668 39.713 38.000 0.075 0.000 1.314 35 I HN 0.593 nan 8.210 nan 0.000 0.445 36 N N 2.451 121.191 118.700 0.067 0.000 2.273 36 N HA 0.059 4.799 4.740 0.000 0.000 0.192 36 N C -0.043 175.504 175.510 0.061 0.000 1.132 36 N CA 0.254 53.341 53.050 0.061 0.000 0.887 36 N CB 1.067 39.589 38.487 0.058 0.000 1.048 36 N HN 0.579 nan 8.380 nan 0.000 0.490 37 S N -0.670 115.071 115.700 0.068 0.000 2.697 37 S HA 0.197 4.667 4.470 0.000 0.000 0.313 37 S C -0.357 174.301 174.600 0.096 0.000 0.954 37 S CA -0.587 57.662 58.200 0.081 0.000 0.831 37 S CB 0.469 63.715 63.200 0.077 0.000 1.030 37 S HN 0.092 nan 8.310 nan 0.000 0.466 38 R N 1.824 122.398 120.500 0.123 0.000 2.299 38 R HA 0.140 4.480 4.340 0.000 0.000 0.197 38 R C -0.454 175.985 176.300 0.233 0.000 0.971 38 R CA 0.525 56.716 56.100 0.151 0.000 1.030 38 R CB 0.207 30.593 30.300 0.144 0.000 0.932 38 R HN 0.544 nan 8.270 nan 0.000 0.477 39 Y N 0.777 121.125 120.300 0.079 0.000 2.317 39 Y HA 0.239 4.789 4.550 -0.000 0.000 0.329 39 Y C -1.550 174.394 175.900 0.073 0.000 1.101 39 Y CA -1.167 56.986 58.100 0.089 0.000 1.228 39 Y CB 1.206 39.701 38.460 0.058 0.000 1.123 39 Y HN -0.154 nan 8.280 nan 0.000 0.457 40 E N 8.545 128.570 120.200 -0.291 0.000 2.528 40 E HA 0.390 4.740 4.350 0.000 0.000 0.277 40 E C -3.032 173.421 176.600 -0.246 0.000 0.980 40 E CA -2.268 54.015 56.400 -0.194 0.000 0.796 40 E CB 1.375 31.053 29.700 -0.037 0.000 1.427 40 E HN 0.295 nan 8.360 nan 0.000 0.394 41 P HA 0.019 nan 4.420 nan 0.000 0.265 41 P C -0.564 176.722 177.300 -0.024 0.000 1.187 41 P CA 0.076 63.080 63.100 -0.161 0.000 0.766 41 P CB 0.810 32.501 31.700 -0.016 0.000 0.820 42 K N 1.051 121.298 120.400 -0.255 0.000 2.706 42 K HA 0.320 4.640 4.320 0.000 0.000 0.203 42 K C -0.818 175.300 176.600 -0.803 0.000 1.102 42 K CA -0.197 55.854 56.287 -0.392 0.000 1.058 42 K CB 0.948 33.337 32.500 -0.185 0.000 0.779 42 K HN 0.218 nan 8.250 nan 0.000 0.483 43 V N 1.833 121.087 119.914 -1.099 0.000 2.509 43 V HA 0.451 4.571 4.120 0.000 0.000 0.289 43 V C -1.108 174.493 176.094 -0.822 0.000 1.026 43 V CA -0.894 60.906 62.300 -0.833 0.000 0.872 43 V CB 0.511 32.123 31.823 -0.350 0.000 1.017 43 V HN 0.071 nan 8.190 nan 0.000 0.436 44 F N 1.315 121.262 119.950 -0.006 0.000 2.561 44 F HA 0.643 5.170 4.527 0.000 0.000 0.321 44 F C 0.171 175.988 175.800 0.028 0.000 1.065 44 F CA -1.308 56.699 58.000 0.012 0.000 0.934 44 F CB 1.109 40.117 39.000 0.013 0.000 1.215 44 F HN 0.416 nan 8.300 nan 0.000 0.471 45 D N 0.285 120.821 120.400 0.226 0.000 2.264 45 D HA 0.214 4.854 4.640 0.000 0.000 0.250 45 D C -0.015 176.387 176.300 0.171 0.000 1.113 45 D CA -0.191 53.899 54.000 0.150 0.000 0.871 45 D CB 1.505 42.371 40.800 0.110 0.000 1.167 45 D HN 0.620 nan 8.370 nan 0.000 0.447 46 C N 2.832 122.235 119.300 0.172 0.000 3.038 46 C HA 0.641 5.102 4.460 0.000 0.000 0.279 46 C C 1.027 176.085 174.990 0.112 0.000 1.276 46 C CA 0.175 59.302 59.018 0.181 0.000 1.697 46 C CB -0.967 26.976 27.740 0.339 0.000 2.032 46 C HN 0.869 nan 8.230 nan 0.000 0.636 47 G N 0.945 109.805 108.800 0.102 0.000 2.619 47 G HA2 0.140 4.100 3.960 0.000 0.000 0.686 47 G HA3 0.140 4.100 3.960 0.000 0.000 0.686 47 G C -0.567 174.391 174.900 0.095 0.000 1.256 47 G CA -0.197 44.953 45.100 0.083 0.000 0.826 47 G HN 0.211 nan 8.290 nan 0.000 0.619 48 D N -0.298 120.163 120.400 0.101 0.000 2.811 48 D HA -0.201 4.439 4.640 0.000 0.000 0.231 48 D C 0.709 177.057 176.300 0.081 0.000 1.157 48 D CA 1.995 56.056 54.000 0.101 0.000 0.716 48 D CB -1.240 39.622 40.800 0.104 0.000 1.077 48 D HN 1.221 nan 8.370 nan 0.000 0.428 49 N N -0.802 117.943 118.700 0.075 0.000 2.708 49 N HA -0.208 4.532 4.740 0.000 0.000 0.255 49 N C -0.996 174.561 175.510 0.078 0.000 1.046 49 N CA 0.628 53.720 53.050 0.070 0.000 0.715 49 N CB -0.647 37.876 38.487 0.061 0.000 0.895 49 N HN 0.432 nan 8.380 nan 0.000 0.545 50 I N 1.333 121.959 120.570 0.093 0.000 2.548 50 I HA 0.271 4.441 4.170 0.000 0.000 0.287 50 I C 0.241 176.416 176.117 0.096 0.000 1.103 50 I CA -0.953 60.408 61.300 0.101 0.000 1.049 50 I CB 1.918 40.004 38.000 0.143 0.000 1.232 50 I HN -0.150 nan 8.210 nan 0.000 0.429 51 V N 4.362 124.313 119.914 0.061 0.000 2.612 51 V HA 0.748 4.868 4.120 0.000 0.000 0.301 51 V C -0.258 175.834 176.094 -0.003 0.000 1.046 51 V CA -0.621 61.701 62.300 0.037 0.000 0.946 51 V CB 1.730 33.562 31.823 0.014 0.000 1.003 51 V HN 0.880 nan 8.190 nan 0.000 0.459 52 M N 3.425 123.008 119.600 -0.028 0.000 2.520 52 M HA 0.805 5.285 4.480 0.000 0.000 0.283 52 M C -1.165 175.039 176.300 -0.160 0.000 1.237 52 M CA -0.234 55.009 55.300 -0.094 0.000 0.885 52 M CB 2.352 34.881 32.600 -0.119 0.000 1.727 52 M HN 0.969 nan 8.290 nan 0.000 0.468 53 S N 2.477 118.065 115.700 -0.188 0.000 2.566 53 S HA 0.875 5.345 4.470 0.000 0.000 0.273 53 S C -1.821 172.669 174.600 -0.183 0.000 1.157 53 S CA -0.223 57.834 58.200 -0.239 0.000 0.938 53 S CB 1.778 64.823 63.200 -0.258 0.000 1.087 53 S HN 1.155 nan 8.310 nan 0.000 0.474 54 A N 4.278 127.016 122.820 -0.137 0.000 2.311 54 A HA 0.683 5.003 4.320 0.000 0.000 0.306 54 A C -0.523 177.015 177.584 -0.076 0.000 1.189 54 A CA -0.750 51.218 52.037 -0.114 0.000 0.791 54 A CB 0.698 19.637 19.000 -0.101 0.000 1.172 54 A HN 0.787 nan 8.150 nan 0.000 0.481 55 N N 2.158 120.811 118.700 -0.078 0.000 2.342 55 N HA 0.680 5.420 4.740 0.000 0.000 0.293 55 N C 0.326 175.827 175.510 -0.015 0.000 1.026 55 N CA 0.622 53.645 53.050 -0.045 0.000 0.857 55 N CB 1.998 40.447 38.487 -0.064 0.000 1.256 55 N HN 0.914 nan 8.380 nan 0.000 0.484 56 G N 2.761 111.566 108.800 0.008 0.000 1.960 56 G HA2 -0.038 3.922 3.960 0.000 0.000 0.066 56 G HA3 -0.038 3.922 3.960 0.000 0.000 0.066 56 G C -1.447 173.543 174.900 0.150 0.000 0.709 56 G CA -0.519 44.582 45.100 0.001 0.000 1.109 56 G HN 0.442 nan 8.290 nan 0.000 0.343 57 F N 3.892 123.878 119.950 0.060 0.000 2.368 57 F HA 0.708 5.235 4.527 -0.000 0.000 0.362 57 F C 1.474 177.358 175.800 0.140 0.000 1.137 57 F CA -0.258 57.847 58.000 0.175 0.000 1.161 57 F CB 0.725 39.925 39.000 0.333 0.000 1.265 57 F HN 0.814 nan 8.300 nan 0.000 0.530 58 A N 5.619 128.357 122.820 -0.137 0.000 1.883 58 A HA -0.369 3.951 4.320 0.000 0.000 0.232 58 A C 2.460 179.855 177.584 -0.316 0.000 1.671 58 A CA 3.178 55.091 52.037 -0.206 0.000 0.748 58 A CB -1.583 17.318 19.000 -0.166 0.000 0.850 58 A HN 1.121 nan 8.150 nan 0.000 0.488 59 A N -1.281 121.146 122.820 -0.655 0.000 1.892 59 A HA -0.269 4.051 4.320 0.000 0.000 0.218 59 A C 1.835 179.326 177.584 -0.154 0.000 1.188 59 A CA 2.250 54.029 52.037 -0.429 0.000 0.631 59 A CB -0.843 17.844 19.000 -0.521 0.000 0.822 59 A HN 0.596 nan 8.150 nan 0.000 0.447 60 D N -0.607 119.770 120.400 -0.038 0.000 2.144 60 D HA -0.087 4.553 4.640 0.000 0.000 0.199 60 D C 2.079 178.474 176.300 0.158 0.000 0.984 60 D CA 1.365 55.548 54.000 0.306 0.000 0.834 60 D CB -0.627 40.527 40.800 0.589 0.000 0.955 60 D HN 0.455 nan 8.370 nan 0.000 0.465 61 G N 1.312 110.146 108.800 0.057 0.000 2.480 61 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 61 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 61 G C 1.301 176.217 174.900 0.025 0.000 1.200 61 G CA 0.919 46.029 45.100 0.018 0.000 0.782 61 G HN 0.172 nan 8.290 nan 0.000 0.554 62 D N 1.210 121.622 120.400 0.020 0.000 2.133 62 D HA -0.138 4.502 4.640 0.000 0.000 0.195 62 D C 2.808 179.110 176.300 0.004 0.000 0.997 62 D CA 1.367 55.371 54.000 0.007 0.000 0.840 62 D CB -0.403 40.379 40.800 -0.030 0.000 0.947 62 D HN 0.331 nan 8.370 nan 0.000 0.452 63 A N 1.076 123.916 122.820 0.032 0.000 1.858 63 A HA -0.156 4.164 4.320 0.000 0.000 0.216 63 A C 2.207 179.811 177.584 0.033 0.000 1.190 63 A CA 1.076 53.157 52.037 0.072 0.000 0.617 63 A CB -0.829 18.279 19.000 0.180 0.000 0.827 63 A HN 0.209 nan 8.150 nan 0.000 0.443 64 L N 0.257 121.431 121.223 -0.082 0.000 1.970 64 L HA -0.161 4.179 4.340 0.000 0.000 0.212 64 L C 2.472 179.302 176.870 -0.066 0.000 1.071 64 L CA 2.342 57.028 54.840 -0.257 0.000 0.751 64 L CB -0.773 40.992 42.059 -0.491 0.000 0.889 64 L HN 0.204 nan 8.230 nan 0.000 0.432 65 V N 0.086 119.992 119.914 -0.012 0.000 2.252 65 V HA -0.397 3.723 4.120 0.000 0.000 0.249 65 V C 2.632 178.786 176.094 0.100 0.000 1.056 65 V CA 2.428 64.785 62.300 0.095 0.000 1.022 65 V CB -1.004 30.913 31.823 0.157 0.000 0.641 65 V HN 0.576 nan 8.190 nan 0.000 0.445 66 K N -0.006 120.412 120.400 0.030 0.000 2.044 66 K HA -0.262 4.058 4.320 0.000 0.000 0.210 66 K C 2.432 179.058 176.600 0.043 0.000 1.049 66 K CA 2.026 58.322 56.287 0.014 0.000 0.927 66 K CB -0.206 32.293 32.500 -0.003 0.000 0.713 66 K HN 0.280 nan 8.250 nan 0.000 0.443 67 R N -0.711 119.822 120.500 0.056 0.000 2.120 67 R HA -0.136 4.204 4.340 0.000 0.000 0.234 67 R C 2.194 178.539 176.300 0.075 0.000 1.123 67 R CA 1.561 57.700 56.100 0.065 0.000 0.975 67 R CB -0.255 30.088 30.300 0.071 0.000 0.866 67 R HN 0.258 nan 8.270 nan 0.000 0.446 68 F N 1.297 121.218 119.950 -0.048 0.000 2.128 68 F HA -0.065 4.462 4.527 0.000 0.000 0.295 68 F C 1.734 177.524 175.800 -0.016 0.000 1.100 68 F CA 1.396 59.362 58.000 -0.057 0.000 1.260 68 F CB -0.034 38.904 39.000 -0.102 0.000 1.009 68 F HN -0.198 nan 8.300 nan 0.000 0.476 69 K N 0.137 120.473 120.400 -0.108 0.000 2.103 69 K HA -0.259 4.061 4.320 0.000 0.000 0.207 69 K C 1.980 178.500 176.600 -0.133 0.000 1.048 69 K CA 1.633 57.820 56.287 -0.167 0.000 0.930 69 K CB -0.679 31.813 32.500 -0.013 0.000 0.716 69 K HN 0.458 nan 8.250 nan 0.000 0.444 70 N N 0.410 119.092 118.700 -0.030 0.000 2.453 70 N HA -0.124 4.616 4.740 0.000 0.000 0.183 70 N C 1.735 177.329 175.510 0.140 0.000 1.041 70 N CA 0.472 53.575 53.050 0.088 0.000 0.900 70 N CB 0.148 38.722 38.487 0.144 0.000 0.961 70 N HN 0.002 nan 8.380 nan 0.000 0.443 71 S N -0.558 115.110 115.700 -0.053 0.000 2.425 71 S HA 0.009 4.479 4.470 0.000 0.000 0.225 71 S C 1.864 176.388 174.600 -0.126 0.000 1.024 71 S CA 0.338 58.508 58.200 -0.049 0.000 0.951 71 S CB -0.014 63.092 63.200 -0.157 0.000 0.796 71 S HN 0.180 nan 8.310 nan 0.000 0.498 72 V N 2.564 122.254 119.914 -0.373 0.000 2.407 72 V HA -0.145 3.975 4.120 0.000 0.000 0.248 72 V C 2.519 178.489 176.094 -0.207 0.000 1.055 72 V CA 2.091 64.163 62.300 -0.379 0.000 1.049 72 V CB -0.732 30.840 31.823 -0.418 0.000 0.662 72 V HN 0.538 nan 8.190 nan 0.000 0.455 73 K N -0.700 119.645 120.400 -0.092 0.000 2.020 73 K HA -0.263 4.057 4.320 0.000 0.000 0.212 73 K C 1.905 178.459 176.600 -0.077 0.000 1.050 73 K CA 2.461 58.690 56.287 -0.098 0.000 0.929 73 K CB -0.327 32.112 32.500 -0.101 0.000 0.714 73 K HN 0.536 nan 8.250 nan 0.000 0.443 74 W N -0.285 121.090 121.300 0.126 0.000 2.678 74 W HA -0.043 4.617 4.660 0.000 0.000 0.256 74 W C 1.912 178.550 176.519 0.198 0.000 1.280 74 W CA 0.305 57.806 57.345 0.259 0.000 1.345 74 W CB -0.241 29.331 29.460 0.187 0.000 1.118 74 W HN 0.248 nan 8.180 nan 0.000 0.629 75 Y N -0.084 120.286 120.300 0.117 0.000 2.314 75 Y HA -0.254 4.296 4.550 0.000 0.000 0.293 75 Y C 2.541 178.479 175.900 0.063 0.000 1.129 75 Y CA 1.953 60.064 58.100 0.018 0.000 1.201 75 Y CB -0.559 37.770 38.460 -0.219 0.000 0.999 75 Y HN -0.052 nan 8.280 nan 0.000 0.541 76 H N -1.251 117.884 119.070 0.109 0.000 2.307 76 H HA -0.126 4.430 4.556 -0.000 0.000 0.303 76 H C 2.108 177.423 175.328 -0.022 0.000 1.073 76 H CA 1.696 57.723 56.048 -0.035 0.000 1.338 76 H CB -0.931 28.731 29.762 -0.166 0.000 1.389 76 H HN 0.336 nan 8.280 nan 0.000 0.503 77 F N 1.661 121.660 119.950 0.082 0.000 2.192 77 F HA -0.186 4.341 4.527 0.000 0.000 0.301 77 F C 1.804 177.627 175.800 0.038 0.000 1.079 77 F CA 1.402 59.393 58.000 -0.014 0.000 1.303 77 F CB -0.096 38.803 39.000 -0.168 0.000 1.024 77 F HN 0.202 nan 8.300 nan 0.000 0.494 78 D N -2.846 117.723 120.400 0.281 0.000 2.389 78 D HA 0.018 4.658 4.640 0.000 0.000 0.206 78 D C 0.492 176.691 176.300 -0.168 0.000 1.055 78 D CA 0.617 54.673 54.000 0.095 0.000 0.856 78 D CB -0.115 40.764 40.800 0.132 0.000 0.957 78 D HN 0.359 nan 8.370 nan 0.000 0.509 79 H N 0.370 119.359 119.070 -0.134 0.000 2.549 79 H HA 0.285 4.841 4.556 0.000 0.000 0.253 79 H C -0.706 174.567 175.328 -0.091 0.000 1.170 79 H CA -0.557 55.383 56.048 -0.180 0.000 0.943 79 H CB -0.460 29.048 29.762 -0.423 0.000 1.849 79 H HN -0.067 nan 8.280 nan 0.000 0.603 80 N N 1.906 120.632 118.700 0.044 0.000 2.648 80 N HA -0.200 4.540 4.740 0.000 0.000 0.265 80 N C -1.040 174.498 175.510 0.047 0.000 1.100 80 N CA 0.405 53.477 53.050 0.036 0.000 0.715 80 N CB -0.676 37.826 38.487 0.024 0.000 0.881 80 N HN 0.570 nan 8.380 nan 0.000 0.548 81 D N -0.556 119.873 120.400 0.047 0.000 2.844 81 D HA -0.239 4.401 4.640 0.000 0.000 0.227 81 D C 0.525 176.918 176.300 0.155 0.000 1.169 81 D CA 1.610 55.615 54.000 0.008 0.000 0.680 81 D CB -0.182 40.517 40.800 -0.169 0.000 1.062 81 D HN 0.572 nan 8.370 nan 0.000 0.421 82 K N 0.966 121.500 120.400 0.222 0.000 2.414 82 K HA 0.017 4.337 4.320 0.000 0.000 0.272 82 K C 0.338 177.168 176.600 0.383 0.000 0.993 82 K CA -0.269 56.152 56.287 0.223 0.000 0.964 82 K CB 0.645 33.236 32.500 0.152 0.000 0.925 82 K HN -0.005 nan 8.250 nan 0.000 0.487 83 K N 3.543 124.106 120.400 0.272 0.000 2.270 83 K HA 0.069 4.389 4.320 0.000 0.000 0.276 83 K C -0.671 176.034 176.600 0.176 0.000 1.023 83 K CA -0.549 55.885 56.287 0.245 0.000 0.955 83 K CB 0.553 33.138 32.500 0.141 0.000 0.975 83 K HN 0.401 nan 8.250 nan 0.000 0.471 84 L N 4.409 125.646 121.223 0.023 0.000 2.312 84 L HA 0.116 4.456 4.340 0.000 0.000 0.287 84 L C -0.598 176.214 176.870 -0.097 0.000 1.091 84 L CA 0.304 55.007 54.840 -0.227 0.000 0.846 84 L CB 0.427 42.259 42.059 -0.378 0.000 1.219 84 L HN 0.581 nan 8.230 nan 0.000 0.439 85 S N 4.526 120.183 115.700 -0.071 0.000 2.509 85 S HA 0.011 4.481 4.470 0.000 0.000 0.287 85 S C 1.733 176.332 174.600 -0.002 0.000 1.248 85 S CA -0.308 57.888 58.200 -0.007 0.000 1.089 85 S CB 0.008 63.217 63.200 0.014 0.000 0.900 85 S HN 0.777 nan 8.310 nan 0.000 0.496 86 I N 2.643 123.244 120.570 0.050 0.000 2.285 86 I HA -0.403 3.767 4.170 0.000 0.000 0.253 86 I C 2.329 178.495 176.117 0.080 0.000 1.104 86 I CA 2.120 63.476 61.300 0.094 0.000 1.372 86 I CB -0.234 37.864 38.000 0.165 0.000 1.057 86 I HN 0.919 nan 8.210 nan 0.000 0.431 87 N N 0.077 118.836 118.700 0.098 0.000 2.106 87 N HA -0.180 4.560 4.740 0.000 0.000 0.188 87 N C 1.672 177.150 175.510 -0.053 0.000 1.029 87 N CA 1.887 54.969 53.050 0.054 0.000 0.848 87 N CB -0.754 37.810 38.487 0.128 0.000 1.007 87 N HN 0.264 nan 8.380 nan 0.000 0.423 88 S N 1.084 116.759 115.700 -0.043 0.000 2.420 88 S HA -0.029 4.441 4.470 0.000 0.000 0.237 88 S C 2.151 176.676 174.600 -0.125 0.000 1.023 88 S CA 1.139 59.285 58.200 -0.090 0.000 0.991 88 S CB -0.408 62.707 63.200 -0.142 0.000 0.792 88 S HN 0.685 nan 8.310 nan 0.000 0.488 89 A N 1.596 124.355 122.820 -0.102 0.000 1.872 89 A HA 0.222 4.542 4.320 0.000 0.000 0.214 89 A C 2.397 179.912 177.584 -0.114 0.000 1.187 89 A CA 1.494 53.515 52.037 -0.026 0.000 0.614 89 A CB -1.176 17.865 19.000 0.068 0.000 0.826 89 A HN 0.507 nan 8.150 nan 0.000 0.442 90 A N 0.022 122.692 122.820 -0.249 0.000 1.883 90 A HA -0.191 4.129 4.320 0.000 0.000 0.217 90 A C 2.175 179.457 177.584 -0.504 0.000 1.186 90 A CA 2.329 54.158 52.037 -0.347 0.000 0.624 90 A CB -0.519 17.968 19.000 -0.855 0.000 0.822 90 A HN 0.471 nan 8.150 nan 0.000 0.444 91 R N 0.920 121.181 120.500 -0.398 0.000 2.103 91 R HA -0.192 4.148 4.340 0.000 0.000 0.242 91 R C 2.013 178.284 176.300 -0.049 0.000 1.142 91 R CA 2.246 58.213 56.100 -0.222 0.000 0.960 91 R CB -0.857 29.439 30.300 -0.007 0.000 0.858 91 R HN 0.636 nan 8.270 nan 0.000 0.439 92 N N 0.637 119.308 118.700 -0.050 0.000 2.084 92 N HA -0.136 4.604 4.740 0.000 0.000 0.190 92 N C 1.808 177.343 175.510 0.042 0.000 1.030 92 N CA 1.921 54.983 53.050 0.019 0.000 0.849 92 N CB -0.149 38.354 38.487 0.026 0.000 1.012 92 N HN 0.415 nan 8.380 nan 0.000 0.423 93 I N 0.910 121.429 120.570 -0.085 0.000 2.335 93 I HA -0.281 3.889 4.170 0.000 0.000 0.251 93 I C 2.660 178.681 176.117 -0.161 0.000 1.129 93 I CA 0.923 62.076 61.300 -0.246 0.000 1.402 93 I CB -0.325 37.233 38.000 -0.737 0.000 1.069 93 I HN 0.365 nan 8.210 nan 0.000 0.424 94 Q N 0.734 120.485 119.800 -0.081 0.000 1.975 94 Q HA -0.289 4.051 4.340 0.000 0.000 0.205 94 Q C 2.225 178.252 176.000 0.045 0.000 0.990 94 Q CA 2.185 57.985 55.803 -0.006 0.000 0.845 94 Q CB -0.129 28.552 28.738 -0.094 0.000 0.913 94 Q HN 0.513 nan 8.270 nan 0.000 0.420 95 H N 0.270 119.357 119.070 0.028 0.000 2.357 95 H HA -0.179 4.377 4.556 -0.000 0.000 0.296 95 H C 2.003 177.393 175.328 0.103 0.000 1.108 95 H CA 1.847 57.944 56.048 0.082 0.000 1.273 95 H CB -0.262 29.531 29.762 0.051 0.000 1.367 95 H HN 0.240 nan 8.280 nan 0.000 0.498 96 L N -0.364 120.962 121.223 0.172 0.000 1.989 96 L HA -0.229 4.111 4.340 0.000 0.000 0.211 96 L C 2.303 179.274 176.870 0.168 0.000 1.071 96 L CA 1.309 56.227 54.840 0.130 0.000 0.749 96 L CB -0.549 41.533 42.059 0.039 0.000 0.890 96 L HN 0.254 nan 8.230 nan 0.000 0.431 97 L N -1.660 119.623 121.223 0.100 0.000 1.994 97 L HA -0.285 4.055 4.340 0.000 0.000 0.208 97 L C 2.522 179.500 176.870 0.179 0.000 1.071 97 L CA 1.485 56.422 54.840 0.163 0.000 0.745 97 L CB -0.625 41.480 42.059 0.076 0.000 0.892 97 L HN 0.173 nan 8.230 nan 0.000 0.431 98 Y N 0.656 120.979 120.300 0.037 0.000 2.497 98 Y HA -0.121 4.429 4.550 -0.000 0.000 0.292 98 Y C 2.219 178.117 175.900 -0.003 0.000 1.137 98 Y CA 0.869 58.959 58.100 -0.018 0.000 1.285 98 Y CB -0.308 38.105 38.460 -0.078 0.000 0.991 98 Y HN 0.117 nan 8.280 nan 0.000 0.556 99 G N -0.023 108.858 108.800 0.135 0.000 2.442 99 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 99 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 99 G C 1.306 176.206 174.900 0.001 0.000 1.141 99 G CA 0.709 45.872 45.100 0.105 0.000 0.763 99 G HN 0.341 nan 8.290 nan 0.000 0.554 100 K N 0.194 120.575 120.400 -0.031 0.000 2.675 100 K HA 0.214 4.534 4.320 0.000 0.000 0.213 100 K C 1.741 178.227 176.600 -0.189 0.000 1.074 100 K CA -0.488 55.739 56.287 -0.100 0.000 1.172 100 K CB 0.672 33.040 32.500 -0.221 0.000 0.927 100 K HN 0.078 nan 8.250 nan 0.000 0.471 101 R N 0.544 120.766 120.500 -0.463 0.000 2.154 101 R HA -0.157 4.183 4.340 0.000 0.000 0.248 101 R C 0.599 176.459 176.300 -0.734 0.000 1.155 101 R CA 1.834 57.438 56.100 -0.825 0.000 0.979 101 R CB -0.183 29.177 30.300 -1.566 0.000 0.869 101 R HN 0.137 nan 8.270 nan 0.000 0.452 102 F N -1.585 118.326 119.950 -0.064 0.000 2.641 102 F HA 0.324 4.851 4.527 0.000 0.000 0.302 102 F C -0.020 175.833 175.800 0.088 0.000 1.098 102 F CA -0.243 57.756 58.000 -0.002 0.000 1.318 102 F CB 0.295 39.282 39.000 -0.020 0.000 1.035 102 F HN -0.044 nan 8.300 nan 0.000 0.551 103 F N 1.408 121.371 119.950 0.021 0.000 2.866 103 F HA 0.274 4.801 4.527 0.000 0.000 0.411 103 F C -2.875 172.905 175.800 -0.033 0.000 1.271 103 F CA -2.012 55.992 58.000 0.007 0.000 1.136 103 F CB 0.365 39.347 39.000 -0.029 0.000 2.430 103 F HN -0.196 nan 8.300 nan 0.000 0.544 104 P HA -0.076 nan 4.420 nan 0.000 0.266 104 P C -1.090 176.316 177.300 0.177 0.000 1.193 104 P CA 0.587 63.771 63.100 0.140 0.000 0.770 104 P CB 0.354 32.141 31.700 0.146 0.000 0.836 105 Y N 0.806 121.186 120.300 0.134 0.000 2.480 105 Y HA 0.081 4.632 4.550 0.000 0.000 0.341 105 Y C 0.926 176.943 175.900 0.195 0.000 1.031 105 Y CA 0.163 58.365 58.100 0.169 0.000 1.295 105 Y CB -0.038 38.475 38.460 0.089 0.000 1.162 105 Y HN 0.372 nan 8.280 nan 0.000 0.523 106 Y N 5.184 125.608 120.300 0.208 0.000 2.937 106 Y HA 0.348 4.898 4.550 0.000 0.000 0.364 106 Y C -0.237 175.732 175.900 0.115 0.000 1.164 106 Y CA -0.882 57.203 58.100 -0.024 0.000 2.025 106 Y CB -0.860 37.346 38.460 -0.424 0.000 2.155 106 Y HN 0.297 nan 8.280 nan 0.000 0.409 107 V N -0.438 119.483 119.914 0.013 0.000 3.087 107 V HA 0.396 4.516 4.120 0.000 0.000 0.306 107 V C -1.265 174.853 176.094 0.040 0.000 1.187 107 V CA -1.198 61.092 62.300 -0.017 0.000 0.999 107 V CB 1.874 33.725 31.823 0.047 0.000 1.049 107 V HN 0.320 nan 8.190 nan 0.000 0.431 108 H N 1.991 121.012 119.070 -0.081 0.000 2.597 108 H HA 0.726 5.282 4.556 -0.000 0.000 0.303 108 H C -0.138 175.179 175.328 -0.018 0.000 1.057 108 H CA 0.577 56.606 56.048 -0.032 0.000 1.261 108 H CB 0.969 30.705 29.762 -0.043 0.000 1.397 108 H HN 1.186 nan 8.280 nan 0.000 0.461 109 T N 4.796 119.363 114.554 0.023 0.000 2.929 109 T HA 0.632 4.982 4.350 0.000 0.000 0.284 109 T C -0.315 174.360 174.700 -0.042 0.000 1.014 109 T CA -0.716 61.308 62.100 -0.127 0.000 1.051 109 T CB 0.327 69.042 68.868 -0.255 0.000 1.028 109 T HN 0.560 nan 8.240 nan 0.000 0.485 110 I N 4.634 125.152 120.570 -0.087 0.000 2.610 110 I HA 0.425 4.595 4.170 0.000 0.000 0.289 110 I C -0.300 175.822 176.117 0.009 0.000 1.163 110 I CA -1.081 60.235 61.300 0.028 0.000 1.044 110 I CB 2.015 39.961 38.000 -0.091 0.000 1.251 110 I HN 0.745 nan 8.210 nan 0.000 0.424 111 I N 2.866 123.514 120.570 0.130 0.000 3.133 111 I HA 1.044 5.214 4.170 0.000 0.000 0.311 111 I C -0.609 175.567 176.117 0.098 0.000 1.072 111 I CA -0.603 60.733 61.300 0.059 0.000 1.015 111 I CB 2.287 40.307 38.000 0.033 0.000 1.233 111 I HN 0.621 nan 8.210 nan 0.000 0.473 112 A N 1.279 124.139 122.820 0.066 0.000 2.594 112 A HA 0.859 5.179 4.320 0.000 0.000 0.296 112 A C -0.508 177.099 177.584 0.039 0.000 1.056 112 A CA 0.160 52.219 52.037 0.036 0.000 0.693 112 A CB 1.031 20.028 19.000 -0.005 0.000 1.278 112 A HN 1.539 nan 8.150 nan 0.000 0.408 113 G N -0.450 108.361 108.800 0.019 0.000 2.586 113 G HA2 0.535 4.495 3.960 0.000 0.000 0.105 113 G HA3 0.535 4.495 3.960 0.000 0.000 0.105 113 G C -1.828 173.075 174.900 0.004 0.000 1.129 113 G CA -0.106 45.011 45.100 0.028 0.000 1.127 113 G HN 1.131 nan 8.290 nan 0.000 0.532 114 L N 1.763 123.000 121.223 0.023 0.000 2.408 114 L HA 0.463 4.803 4.340 0.000 0.000 0.268 114 L C -0.337 176.546 176.870 0.022 0.000 0.986 114 L CA -0.988 53.857 54.840 0.008 0.000 0.820 114 L CB 2.244 44.316 42.059 0.021 0.000 1.303 114 L HN 0.895 nan 8.230 nan 0.000 0.411 115 D N 0.267 120.670 120.400 0.005 0.000 2.403 115 D HA 0.029 4.669 4.640 0.000 0.000 0.278 115 D C 0.236 176.552 176.300 0.026 0.000 1.230 115 D CA -0.252 53.763 54.000 0.025 0.000 1.062 115 D CB 0.508 41.313 40.800 0.010 0.000 1.119 115 D HN 0.501 nan 8.370 nan 0.000 0.557 116 E N -0.951 119.266 120.200 0.029 0.000 2.359 116 E HA 0.065 4.415 4.350 0.000 0.000 0.187 116 E C -0.291 176.321 176.600 0.019 0.000 1.081 116 E CA 0.091 56.508 56.400 0.028 0.000 0.929 116 E CB -0.045 29.675 29.700 0.034 0.000 1.086 116 E HN 0.371 nan 8.360 nan 0.000 0.462 117 D N -0.644 119.762 120.400 0.010 0.000 2.516 117 D HA 0.083 4.723 4.640 0.000 0.000 0.241 117 D C 1.111 177.412 176.300 0.001 0.000 1.246 117 D CA 0.355 54.358 54.000 0.004 0.000 0.808 117 D CB 1.484 42.282 40.800 -0.004 0.000 1.147 117 D HN 0.298 nan 8.370 nan 0.000 0.527 118 G N 1.739 110.541 108.800 0.003 0.000 2.176 118 G HA2 -0.244 3.716 3.960 0.000 0.000 0.253 118 G HA3 -0.244 3.716 3.960 0.000 0.000 0.253 118 G C 0.379 175.272 174.900 -0.011 0.000 0.979 118 G CA 0.007 45.110 45.100 0.005 0.000 0.641 118 G HN 0.054 nan 8.290 nan 0.000 0.530 119 K N 1.228 121.606 120.400 -0.037 0.000 2.185 119 K HA 0.556 4.876 4.320 0.000 0.000 0.271 119 K C 1.174 177.708 176.600 -0.111 0.000 1.013 119 K CA 0.051 56.290 56.287 -0.081 0.000 0.943 119 K CB 0.687 33.127 32.500 -0.099 0.000 0.998 119 K HN 0.418 nan 8.250 nan 0.000 0.468 120 G N 0.152 108.842 108.800 -0.184 0.000 2.690 120 G HA2 0.393 4.353 3.960 0.000 0.000 0.239 120 G HA3 0.393 4.353 3.960 0.000 0.000 0.239 120 G C -0.785 173.990 174.900 -0.208 0.000 1.233 120 G CA -0.103 44.864 45.100 -0.222 0.000 0.847 120 G HN 0.609 nan 8.290 nan 0.000 0.588 121 A N -0.039 122.667 122.820 -0.189 0.000 2.532 121 A HA 0.602 4.922 4.320 0.000 0.000 0.296 121 A C -0.896 176.550 177.584 -0.231 0.000 1.058 121 A CA -0.422 51.477 52.037 -0.230 0.000 0.729 121 A CB 1.459 20.352 19.000 -0.178 0.000 1.285 121 A HN 1.136 nan 8.150 nan 0.000 0.396 122 V N 1.413 121.126 119.914 -0.335 0.000 3.046 122 V HA 0.738 4.858 4.120 0.000 0.000 0.316 122 V C -1.216 174.620 176.094 -0.430 0.000 1.104 122 V CA -0.536 61.619 62.300 -0.242 0.000 1.006 122 V CB 2.069 33.799 31.823 -0.155 0.000 1.058 122 V HN 0.839 nan 8.190 nan 0.000 0.440 123 Y N 0.700 120.987 120.300 -0.022 0.000 2.323 123 Y HA 0.447 4.997 4.550 0.000 0.000 0.322 123 Y C 0.037 175.895 175.900 -0.069 0.000 1.133 123 Y CA -0.305 57.748 58.100 -0.078 0.000 1.093 123 Y CB 2.240 40.673 38.460 -0.044 0.000 1.203 123 Y HN 0.572 nan 8.280 nan 0.000 0.427 124 S N 3.480 119.194 115.700 0.023 0.000 2.578 124 S HA 0.778 5.248 4.470 0.000 0.000 0.283 124 S C -1.236 173.345 174.600 -0.031 0.000 1.195 124 S CA -0.258 58.011 58.200 0.116 0.000 1.050 124 S CB 0.393 63.686 63.200 0.155 0.000 1.012 124 S HN 0.405 nan 8.310 nan 0.000 0.511 125 F N 1.720 121.812 119.950 0.236 0.000 2.551 125 F HA 0.393 4.920 4.527 0.000 0.000 0.316 125 F C 0.423 176.332 175.800 0.182 0.000 1.089 125 F CA -0.995 57.116 58.000 0.185 0.000 0.915 125 F CB 1.442 40.491 39.000 0.081 0.000 1.186 125 F HN 0.500 nan 8.300 nan 0.000 0.456 126 D N 2.914 123.494 120.400 0.300 0.000 2.363 126 D HA 0.174 4.814 4.640 0.000 0.000 0.240 126 D C -1.590 174.813 176.300 0.173 0.000 1.236 126 D CA -1.340 52.755 54.000 0.159 0.000 0.927 126 D CB 0.848 41.736 40.800 0.147 0.000 1.150 126 D HN 0.177 nan 8.370 nan 0.000 0.458 127 P HA 0.010 nan 4.420 nan 0.000 0.249 127 P C 0.483 177.862 177.300 0.132 0.000 1.229 127 P CA 0.443 63.608 63.100 0.108 0.000 0.788 127 P CB 0.140 31.873 31.700 0.054 0.000 1.072 128 V N -5.335 114.658 119.914 0.131 0.000 3.252 128 V HA 0.697 4.817 4.120 0.000 0.000 0.320 128 V C 1.053 177.273 176.094 0.209 0.000 1.459 128 V CA 0.400 62.772 62.300 0.119 0.000 1.095 128 V CB -0.073 31.770 31.823 0.033 0.000 0.997 128 V HN 0.207 nan 8.190 nan 0.000 0.469 129 G N 0.385 109.329 108.800 0.240 0.000 2.255 129 G HA2 -0.222 3.738 3.960 0.000 0.000 0.196 129 G HA3 -0.222 3.738 3.960 0.000 0.000 0.196 129 G C 0.369 175.463 174.900 0.323 0.000 0.998 129 G CA 0.162 45.437 45.100 0.292 0.000 0.656 129 G HN 1.157 nan 8.290 nan 0.000 0.490 130 S N 1.313 117.164 115.700 0.251 0.000 2.466 130 S HA 0.555 5.025 4.470 0.000 0.000 0.286 130 S C 0.136 174.848 174.600 0.187 0.000 1.221 130 S CA 0.065 58.377 58.200 0.186 0.000 1.091 130 S CB -0.284 62.974 63.200 0.098 0.000 0.956 130 S HN 1.350 nan 8.310 nan 0.000 0.501 131 Y N 2.093 122.316 120.300 -0.128 0.000 2.524 131 Y HA 0.901 5.451 4.550 -0.000 0.000 0.344 131 Y C -0.505 175.261 175.900 -0.224 0.000 1.012 131 Y CA -1.656 56.209 58.100 -0.391 0.000 1.068 131 Y CB 1.077 38.998 38.460 -0.900 0.000 1.249 131 Y HN 0.499 nan 8.280 nan 0.000 0.468 132 E N 0.994 121.067 120.200 -0.212 0.000 2.366 132 E HA 0.437 4.787 4.350 0.000 0.000 0.278 132 E C -1.744 174.837 176.600 -0.032 0.000 0.923 132 E CA -0.955 55.332 56.400 -0.188 0.000 0.761 132 E CB 1.660 31.275 29.700 -0.142 0.000 1.231 132 E HN 0.666 nan 8.360 nan 0.000 0.443 133 R N 2.578 123.037 120.500 -0.068 0.000 2.248 133 R HA 0.202 4.542 4.340 0.000 0.000 0.337 133 R C -0.587 175.571 176.300 -0.236 0.000 1.085 133 R CA 0.210 56.139 56.100 -0.285 0.000 0.934 133 R CB 0.203 30.339 30.300 -0.273 0.000 1.034 133 R HN 0.365 nan 8.270 nan 0.000 0.465 134 E N 2.444 122.504 120.200 -0.233 0.000 2.232 134 E HA 0.057 4.407 4.350 0.000 0.000 0.265 134 E C -0.212 176.282 176.600 -0.177 0.000 1.001 134 E CA -0.632 55.677 56.400 -0.152 0.000 0.870 134 E CB 1.742 31.390 29.700 -0.085 0.000 1.175 134 E HN 0.619 nan 8.360 nan 0.000 0.407 135 Q N 0.601 120.327 119.800 -0.124 0.000 2.280 135 Q HA 0.094 4.434 4.340 0.000 0.000 0.228 135 Q C -0.500 175.454 176.000 -0.076 0.000 0.857 135 Q CA 0.197 55.927 55.803 -0.122 0.000 0.939 135 Q CB 0.752 29.431 28.738 -0.099 0.000 1.114 135 Q HN 0.449 nan 8.270 nan 0.000 0.514 136 C N 1.132 120.399 119.300 -0.054 0.000 3.029 136 C HA 0.642 5.102 4.460 0.000 0.000 0.396 136 C C -1.625 173.357 174.990 -0.013 0.000 1.072 136 C CA -0.621 58.382 59.018 -0.026 0.000 1.269 136 C CB 0.543 28.273 27.740 -0.017 0.000 1.684 136 C HN 0.498 nan 8.230 nan 0.000 0.510 137 R N 4.518 125.019 120.500 0.002 0.000 2.515 137 R HA 0.760 5.100 4.340 0.000 0.000 0.291 137 R C -0.693 175.634 176.300 0.045 0.000 1.046 137 R CA 0.056 56.173 56.100 0.027 0.000 0.914 137 R CB 1.589 31.915 30.300 0.043 0.000 1.191 137 R HN 1.017 nan 8.270 nan 0.000 0.435 138 A N 2.578 125.429 122.820 0.051 0.000 2.290 138 A HA 0.756 5.076 4.320 0.000 0.000 0.310 138 A C -0.284 177.356 177.584 0.093 0.000 1.202 138 A CA -0.185 51.879 52.037 0.046 0.000 0.837 138 A CB 1.313 20.320 19.000 0.013 0.000 1.139 138 A HN 0.833 nan 8.150 nan 0.000 0.509 139 G N -0.069 108.785 108.800 0.091 0.000 2.620 139 G HA2 0.822 4.782 3.960 0.000 0.000 0.301 139 G HA3 0.822 4.782 3.960 0.000 0.000 0.301 139 G C -0.122 174.846 174.900 0.114 0.000 1.347 139 G CA 0.068 45.309 45.100 0.237 0.000 0.971 139 G HN 2.143 nan 8.290 nan 0.000 0.488 140 G N -0.666 108.214 108.800 0.133 0.000 2.298 140 G HA2 0.454 4.414 3.960 0.000 0.000 0.309 140 G HA3 0.454 4.414 3.960 0.000 0.000 0.309 140 G C 0.991 175.893 174.900 0.004 0.000 1.279 140 G CA 0.578 45.698 45.100 0.032 0.000 1.042 140 G HN 1.777 nan 8.290 nan 0.000 0.480 141 A N -0.677 122.120 122.820 -0.038 0.000 1.898 141 A HA 0.460 4.780 4.320 0.000 0.000 0.216 141 A C 2.381 180.008 177.584 0.070 0.000 1.181 141 A CA 3.042 55.078 52.037 0.000 0.000 0.620 141 A CB -0.626 18.305 19.000 -0.115 0.000 0.819 141 A HN 2.334 nan 8.150 nan 0.000 0.442 142 A N -1.085 121.689 122.820 -0.077 0.000 2.545 142 A HA 0.635 4.955 4.320 0.000 0.000 0.277 142 A C 1.763 179.319 177.584 -0.046 0.000 1.301 142 A CA 0.873 52.918 52.037 0.012 0.000 0.935 142 A CB -0.600 18.352 19.000 -0.080 0.000 1.093 142 A HN 0.872 nan 8.150 nan 0.000 0.519 143 A N 0.605 123.404 122.820 -0.036 0.000 1.986 143 A HA -0.159 4.161 4.320 0.000 0.000 0.220 143 A C 2.320 179.896 177.584 -0.015 0.000 1.171 143 A CA 2.066 54.086 52.037 -0.029 0.000 0.640 143 A CB -0.702 18.305 19.000 0.012 0.000 0.811 143 A HN 1.197 nan 8.150 nan 0.000 0.451 144 S N -1.606 114.093 115.700 -0.000 0.000 2.603 144 S HA 0.127 4.597 4.470 0.000 0.000 0.229 144 S C 1.113 175.712 174.600 -0.003 0.000 0.972 144 S CA 1.013 59.214 58.200 0.001 0.000 0.935 144 S CB -0.215 62.987 63.200 0.003 0.000 0.769 144 S HN 0.253 nan 8.310 nan 0.000 0.536 145 L N -0.098 121.115 121.223 -0.016 0.000 2.701 145 L HA 0.548 4.888 4.340 0.000 0.000 0.238 145 L C 1.568 178.410 176.870 -0.047 0.000 1.106 145 L CA 0.549 55.370 54.840 -0.031 0.000 0.898 145 L CB 0.132 42.167 42.059 -0.040 0.000 1.188 145 L HN 0.333 nan 8.230 nan 0.000 0.508 146 I N -2.130 118.415 120.570 -0.043 0.000 4.032 146 I HA -0.002 4.168 4.170 0.000 0.000 0.313 146 I C 1.898 178.060 176.117 0.075 0.000 1.272 146 I CA 0.077 61.372 61.300 -0.008 0.000 1.307 146 I CB 0.065 38.009 38.000 -0.093 0.000 1.155 146 I HN 0.087 nan 8.210 nan 0.000 0.431 147 M N 0.967 120.590 119.600 0.037 0.000 2.175 147 M HA -0.038 4.442 4.480 0.000 0.000 0.264 147 M C -0.383 175.944 176.300 0.044 0.000 1.063 147 M CA 1.901 57.222 55.300 0.035 0.000 1.119 147 M CB -2.153 30.456 32.600 0.016 0.000 1.377 147 M HN 0.014 nan 8.290 nan 0.000 0.415 148 P HA -0.142 nan 4.420 nan 0.000 0.218 148 P C 1.591 178.947 177.300 0.093 0.000 1.149 148 P CA 1.045 64.181 63.100 0.060 0.000 0.817 148 P CB -0.250 31.486 31.700 0.061 0.000 0.785 149 F N -0.012 119.914 119.950 -0.040 0.000 2.098 149 F HA -0.111 4.416 4.527 -0.000 0.000 0.294 149 F C 1.781 177.544 175.800 -0.063 0.000 1.107 149 F CA 1.335 59.308 58.000 -0.045 0.000 1.234 149 F CB -0.896 38.078 39.000 -0.043 0.000 1.002 149 F HN -0.282 nan 8.300 nan 0.000 0.472 150 L N 0.473 121.676 121.223 -0.033 0.000 2.083 150 L HA -0.194 4.146 4.340 0.000 0.000 0.209 150 L C 2.117 178.864 176.870 -0.205 0.000 1.083 150 L CA 1.582 56.322 54.840 -0.167 0.000 0.752 150 L CB -1.449 40.588 42.059 -0.037 0.000 0.899 150 L HN 0.087 nan 8.230 nan 0.000 0.433 151 D N -0.330 120.001 120.400 -0.115 0.000 2.127 151 D HA -0.265 4.375 4.640 0.000 0.000 0.190 151 D C 2.054 178.259 176.300 -0.159 0.000 1.000 151 D CA 1.654 55.591 54.000 -0.105 0.000 0.839 151 D CB -0.201 40.570 40.800 -0.048 0.000 0.955 151 D HN 0.422 nan 8.370 nan 0.000 0.446 152 N N -0.903 117.698 118.700 -0.166 0.000 2.025 152 N HA -0.185 4.555 4.740 0.000 0.000 0.194 152 N C 1.732 177.056 175.510 -0.310 0.000 1.044 152 N CA 1.023 53.965 53.050 -0.180 0.000 0.851 152 N CB 0.175 38.570 38.487 -0.152 0.000 1.036 152 N HN 0.100 nan 8.380 nan 0.000 0.422 153 Q N 0.337 119.843 119.800 -0.489 0.000 1.984 153 Q HA -0.029 4.311 4.340 0.000 0.000 0.196 153 Q C 2.409 177.964 176.000 -0.742 0.000 0.975 153 Q CA 0.932 56.379 55.803 -0.594 0.000 0.827 153 Q CB -0.752 27.551 28.738 -0.725 0.000 0.894 153 Q HN 0.278 nan 8.270 nan 0.000 0.438 154 V N 2.343 121.914 119.914 -0.571 0.000 2.490 154 V HA -0.170 3.950 4.120 0.000 0.000 0.250 154 V C 1.389 177.094 176.094 -0.649 0.000 1.061 154 V CA 1.528 63.490 62.300 -0.565 0.000 1.064 154 V CB -0.334 31.301 31.823 -0.313 0.000 0.670 154 V HN 0.367 nan 8.190 nan 0.000 0.461 155 N N -0.975 117.423 118.700 -0.502 0.000 2.187 155 N HA 0.156 4.896 4.740 0.000 0.000 0.212 155 N C -0.192 175.214 175.510 -0.174 0.000 1.152 155 N CA -0.118 52.749 53.050 -0.305 0.000 0.872 155 N CB 0.659 39.064 38.487 -0.137 0.000 1.025 155 N HN 0.385 nan 8.380 nan 0.000 0.514 156 F N 1.199 121.067 119.950 -0.138 0.000 2.773 156 F HA -0.280 4.247 4.527 0.000 0.000 0.251 156 F C 0.314 176.048 175.800 -0.110 0.000 1.020 156 F CA 0.553 58.477 58.000 -0.126 0.000 0.924 156 F CB -1.840 37.084 39.000 -0.127 0.000 0.919 156 F HN -0.182 nan 8.300 nan 0.000 0.846 157 K N 0.466 120.875 120.400 0.015 0.000 2.118 157 K HA 0.441 4.761 4.320 0.000 0.000 0.267 157 K C 0.846 177.469 176.600 0.038 0.000 0.991 157 K CA -0.549 55.745 56.287 0.011 0.000 0.916 157 K CB 0.850 33.342 32.500 -0.013 0.000 1.041 157 K HN 0.377 nan 8.250 nan 0.000 0.455 158 N N 0.744 119.480 118.700 0.060 0.000 2.782 158 N HA -0.213 4.527 4.740 0.000 0.000 0.251 158 N C -1.119 174.506 175.510 0.192 0.000 1.101 158 N CA 0.822 53.960 53.050 0.146 0.000 0.764 158 N CB -0.808 37.740 38.487 0.102 0.000 1.122 158 N HN 0.553 nan 8.380 nan 0.000 0.561 159 Q N -0.082 119.786 119.800 0.113 0.000 2.316 159 Q HA 0.539 4.879 4.340 0.000 0.000 0.264 159 Q C -1.085 174.928 176.000 0.022 0.000 0.987 159 Q CA -0.485 55.389 55.803 0.117 0.000 0.852 159 Q CB 1.281 30.068 28.738 0.082 0.000 1.287 159 Q HN 0.197 nan 8.270 nan 0.000 0.448 160 Y N 0.117 120.407 120.300 -0.016 0.000 2.602 160 Y HA 0.218 4.768 4.550 -0.000 0.000 0.342 160 Y C 0.091 175.965 175.900 -0.043 0.000 1.029 160 Y CA -1.065 57.017 58.100 -0.029 0.000 1.080 160 Y CB 1.436 39.885 38.460 -0.019 0.000 1.284 160 Y HN 0.421 nan 8.280 nan 0.000 0.485 161 E N 3.133 123.395 120.200 0.104 0.000 2.265 161 E HA 0.183 4.533 4.350 0.000 0.000 0.272 161 E C -2.399 174.233 176.600 0.054 0.000 1.067 161 E CA -1.710 54.710 56.400 0.033 0.000 0.900 161 E CB 0.388 30.089 29.700 0.002 0.000 1.017 161 E HN 0.287 nan 8.360 nan 0.000 0.431 162 P HA -0.075 nan 4.420 nan 0.000 0.269 162 P C 0.596 177.904 177.300 0.014 0.000 1.205 162 P CA 0.589 63.701 63.100 0.021 0.000 0.780 162 P CB 0.426 32.131 31.700 0.008 0.000 0.858 163 G N 0.953 109.757 108.800 0.007 0.000 2.321 163 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 163 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 163 G C 0.510 175.414 174.900 0.006 0.000 1.018 163 G CA 0.865 45.966 45.100 0.002 0.000 0.855 163 G HN 0.790 nan 8.290 nan 0.000 0.507 164 T N -4.075 110.488 114.554 0.014 0.000 3.186 164 T HA 0.340 4.690 4.350 0.000 0.000 0.292 164 T C 0.517 175.228 174.700 0.018 0.000 0.915 164 T CA 0.965 63.078 62.100 0.021 0.000 0.902 164 T CB 0.044 68.935 68.868 0.039 0.000 1.192 164 T HN 1.040 nan 8.240 nan 0.000 0.563 165 N N 0.164 118.860 118.700 -0.007 0.000 4.307 165 N HA -0.196 4.544 4.740 0.000 0.000 0.264 165 N C 0.705 176.152 175.510 -0.105 0.000 0.892 165 N CA 0.628 53.642 53.050 -0.059 0.000 0.997 165 N CB -1.235 37.219 38.487 -0.055 0.000 0.808 165 N HN 0.517 nan 8.380 nan 0.000 0.600 166 G N -0.084 108.574 108.800 -0.237 0.000 3.352 166 G HA2 -0.033 3.927 3.960 0.000 0.000 0.236 166 G HA3 -0.033 3.927 3.960 0.000 0.000 0.236 166 G C 0.839 175.742 174.900 0.004 0.000 1.324 166 G CA 0.279 45.085 45.100 -0.489 0.000 1.404 166 G HN 0.323 nan 8.290 nan 0.000 0.542 167 K N -0.570 119.915 120.400 0.140 0.000 2.313 167 K HA 0.159 4.479 4.320 0.000 0.000 0.197 167 K C 0.419 177.128 176.600 0.181 0.000 1.061 167 K CA 0.295 56.675 56.287 0.155 0.000 0.980 167 K CB 0.948 33.488 32.500 0.067 0.000 0.888 167 K HN 0.183 nan 8.250 nan 0.000 0.502 168 V N 3.627 123.666 119.914 0.209 0.000 2.378 168 V HA 0.219 4.339 4.120 0.000 0.000 0.288 168 V C -0.068 175.991 176.094 -0.057 0.000 1.016 168 V CA -1.034 61.306 62.300 0.066 0.000 0.840 168 V CB 1.730 33.568 31.823 0.025 0.000 0.994 168 V HN 0.022 nan 8.190 nan 0.000 0.431 169 K N 3.489 123.744 120.400 -0.241 0.000 2.326 169 K HA 0.203 4.523 4.320 0.000 0.000 0.275 169 K C 0.208 176.639 176.600 -0.280 0.000 1.018 169 K CA -0.417 55.592 56.287 -0.464 0.000 0.962 169 K CB 1.121 33.381 32.500 -0.399 0.000 0.953 169 K HN 0.574 nan 8.250 nan 0.000 0.475 170 K N 4.897 125.120 120.400 -0.295 0.000 2.447 170 K HA 0.056 4.376 4.320 0.000 0.000 0.281 170 K C -2.024 174.359 176.600 -0.362 0.000 1.031 170 K CA -1.117 54.989 56.287 -0.301 0.000 1.019 170 K CB 0.381 32.684 32.500 -0.329 0.000 0.918 170 K HN 0.300 nan 8.250 nan 0.000 0.476 171 P HA 0.050 nan 4.420 nan 0.000 0.271 171 P C -1.021 176.044 177.300 -0.392 0.000 1.216 171 P CA -0.471 62.468 63.100 -0.269 0.000 0.776 171 P CB 0.498 32.091 31.700 -0.178 0.000 0.881 172 L N 1.870 123.030 121.223 -0.105 0.000 2.292 172 L HA 0.639 4.979 4.340 0.000 0.000 0.284 172 L C 0.474 177.417 176.870 0.123 0.000 1.065 172 L CA -0.105 54.842 54.840 0.178 0.000 0.806 172 L CB -0.181 42.060 42.059 0.304 0.000 1.175 172 L HN 0.261 nan 8.230 nan 0.000 0.431 173 K N 1.581 122.086 120.400 0.176 0.000 2.306 173 K HA 0.469 4.789 4.320 0.000 0.000 0.236 173 K C -1.714 174.939 176.600 0.088 0.000 1.013 173 K CA -0.870 55.484 56.287 0.111 0.000 0.857 173 K CB 1.695 34.235 32.500 0.066 0.000 1.214 173 K HN 0.571 nan 8.250 nan 0.000 0.449 174 Y N 1.266 121.624 120.300 0.096 0.000 2.335 174 Y HA 0.293 4.843 4.550 0.000 0.000 0.338 174 Y C -0.286 175.676 175.900 0.104 0.000 0.977 174 Y CA -0.773 57.380 58.100 0.088 0.000 1.114 174 Y CB 0.910 39.408 38.460 0.064 0.000 1.182 174 Y HN 0.330 nan 8.280 nan 0.000 0.463 175 L N 4.160 125.378 121.223 -0.007 0.000 2.525 175 L HA 0.131 4.471 4.340 0.000 0.000 0.278 175 L C 0.585 177.648 176.870 0.321 0.000 1.218 175 L CA 0.189 55.099 54.840 0.117 0.000 0.878 175 L CB -0.087 41.965 42.059 -0.012 0.000 1.127 175 L HN 0.634 nan 8.230 nan 0.000 0.492 176 S N 1.534 117.325 115.700 0.151 0.000 2.565 176 S HA 0.181 4.651 4.470 0.000 0.000 0.276 176 S C 1.216 175.773 174.600 -0.071 0.000 1.326 176 S CA -0.380 57.839 58.200 0.031 0.000 1.045 176 S CB 1.438 64.627 63.200 -0.018 0.000 0.918 176 S HN 0.596 nan 8.310 nan 0.000 0.505 177 V N 2.093 121.697 119.914 -0.516 0.000 2.428 177 V HA -0.280 3.840 4.120 0.000 0.000 0.255 177 V C 2.153 178.155 176.094 -0.153 0.000 1.080 177 V CA 2.750 64.705 62.300 -0.575 0.000 1.083 177 V CB -1.032 30.247 31.823 -0.907 0.000 0.665 177 V HN 0.981 nan 8.190 nan 0.000 0.461 178 E N -0.008 120.116 120.200 -0.126 0.000 2.023 178 E HA -0.233 4.117 4.350 0.000 0.000 0.196 178 E C 2.209 178.797 176.600 -0.021 0.000 1.003 178 E CA 1.799 58.165 56.400 -0.055 0.000 0.809 178 E CB -0.363 29.310 29.700 -0.045 0.000 0.755 178 E HN 0.713 nan 8.360 nan 0.000 0.449 179 E N -0.129 120.068 120.200 -0.005 0.000 2.077 179 E HA -0.126 4.224 4.350 0.000 0.000 0.193 179 E C 1.965 178.576 176.600 0.019 0.000 0.989 179 E CA 0.761 57.164 56.400 0.005 0.000 0.800 179 E CB -0.169 29.535 29.700 0.008 0.000 0.746 179 E HN 0.077 nan 8.360 nan 0.000 0.452 180 V N 0.786 120.740 119.914 0.067 0.000 2.332 180 V HA -0.265 3.855 4.120 0.000 0.000 0.248 180 V C 2.272 178.404 176.094 0.062 0.000 1.055 180 V CA 1.844 64.204 62.300 0.100 0.000 1.038 180 V CB -0.462 31.511 31.823 0.250 0.000 0.651 180 V HN 0.333 nan 8.190 nan 0.000 0.450 181 I N -0.675 119.916 120.570 0.035 0.000 2.614 181 I HA -0.193 3.977 4.170 0.000 0.000 0.258 181 I C 2.377 178.448 176.117 -0.077 0.000 1.189 181 I CA 1.284 62.571 61.300 -0.022 0.000 1.462 181 I CB -0.354 37.630 38.000 -0.027 0.000 1.092 181 I HN 0.300 nan 8.210 nan 0.000 0.442 182 K N 0.695 121.068 120.400 -0.045 0.000 2.116 182 K HA 0.000 4.320 4.320 0.000 0.000 0.203 182 K C 2.074 178.674 176.600 0.001 0.000 1.052 182 K CA 0.856 57.113 56.287 -0.050 0.000 0.952 182 K CB 0.055 32.540 32.500 -0.026 0.000 0.729 182 K HN 0.218 nan 8.250 nan 0.000 0.446 183 L N 0.507 121.750 121.223 0.033 0.000 1.976 183 L HA -0.215 4.125 4.340 0.000 0.000 0.209 183 L C 2.254 179.214 176.870 0.150 0.000 1.071 183 L CA 1.182 56.085 54.840 0.104 0.000 0.746 183 L CB -0.528 41.559 42.059 0.047 0.000 0.890 183 L HN 0.003 nan 8.230 nan 0.000 0.432 184 V N -0.061 119.911 119.914 0.097 0.000 2.324 184 V HA -0.352 3.768 4.120 0.000 0.000 0.250 184 V C 2.626 178.779 176.094 0.099 0.000 1.060 184 V CA 1.923 64.295 62.300 0.120 0.000 1.042 184 V CB -0.689 31.150 31.823 0.027 0.000 0.650 184 V HN 0.429 nan 8.190 nan 0.000 0.450 185 R N -0.476 119.997 120.500 -0.045 0.000 2.075 185 R HA -0.130 4.210 4.340 0.000 0.000 0.232 185 R C 2.157 178.451 176.300 -0.010 0.000 1.126 185 R CA 1.584 57.618 56.100 -0.110 0.000 0.963 185 R CB -0.427 29.702 30.300 -0.286 0.000 0.858 185 R HN 0.557 nan 8.270 nan 0.000 0.435 186 D N 0.187 120.591 120.400 0.006 0.000 2.117 186 D HA -0.095 4.545 4.640 0.000 0.000 0.197 186 D C 1.893 178.126 176.300 -0.112 0.000 0.987 186 D CA 1.285 55.270 54.000 -0.026 0.000 0.829 186 D CB -0.007 40.815 40.800 0.037 0.000 0.961 186 D HN 0.083 nan 8.370 nan 0.000 0.460 187 S N 0.432 116.104 115.700 -0.047 0.000 2.359 187 S HA -0.153 4.317 4.470 0.000 0.000 0.224 187 S C 1.824 176.347 174.600 -0.128 0.000 1.035 187 S CA 0.815 58.915 58.200 -0.167 0.000 1.018 187 S CB -0.418 62.823 63.200 0.068 0.000 0.876 187 S HN 0.202 nan 8.310 nan 0.000 0.448 188 F N 2.248 122.125 119.950 -0.121 0.000 2.234 188 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 188 F C 2.856 178.594 175.800 -0.104 0.000 1.087 188 F CA 1.328 59.266 58.000 -0.104 0.000 1.340 188 F CB -1.249 37.695 39.000 -0.093 0.000 1.031 188 F HN 0.291 nan 8.300 nan 0.000 0.500 189 T N -3.289 111.296 114.554 0.050 0.000 2.770 189 T HA -0.143 4.207 4.350 0.000 0.000 0.263 189 T C 2.209 176.877 174.700 -0.054 0.000 1.039 189 T CA 1.364 63.462 62.100 -0.003 0.000 1.142 189 T CB -0.883 67.972 68.868 -0.021 0.000 0.868 189 T HN 0.125 nan 8.240 nan 0.000 0.435 190 S N 2.515 118.144 115.700 -0.119 0.000 2.359 190 S HA -0.071 4.399 4.470 0.000 0.000 0.223 190 S C 2.690 177.220 174.600 -0.116 0.000 1.039 190 S CA 1.240 59.352 58.200 -0.148 0.000 1.042 190 S CB -1.104 61.935 63.200 -0.267 0.000 0.915 190 S HN 0.756 nan 8.310 nan 0.000 0.439 191 A N 1.377 124.106 122.820 -0.152 0.000 1.917 191 A HA -0.186 4.134 4.320 0.000 0.000 0.219 191 A C 2.329 179.881 177.584 -0.054 0.000 1.182 191 A CA 2.265 54.223 52.037 -0.131 0.000 0.633 191 A CB -1.478 17.363 19.000 -0.264 0.000 0.819 191 A HN 0.520 nan 8.150 nan 0.000 0.448 192 T N -0.183 114.346 114.554 -0.042 0.000 2.867 192 T HA -0.091 4.259 4.350 0.000 0.000 0.268 192 T C 1.751 176.461 174.700 0.017 0.000 1.057 192 T CA 1.349 63.450 62.100 0.001 0.000 1.136 192 T CB -0.188 68.690 68.868 0.017 0.000 0.874 192 T HN 0.482 nan 8.240 nan 0.000 0.466 193 E N 1.242 121.440 120.200 -0.002 0.000 2.077 193 E HA -0.023 4.327 4.350 0.000 0.000 0.193 193 E C 2.103 178.710 176.600 0.012 0.000 0.989 193 E CA 0.935 57.335 56.400 0.000 0.000 0.800 193 E CB -0.031 29.657 29.700 -0.019 0.000 0.746 193 E HN 0.274 nan 8.360 nan 0.000 0.452 194 R N -0.288 120.219 120.500 0.012 0.000 2.397 194 R HA 0.163 4.503 4.340 0.000 0.000 0.241 194 R C 0.106 176.441 176.300 0.058 0.000 0.914 194 R CA 0.030 56.140 56.100 0.017 0.000 1.071 194 R CB 0.063 30.357 30.300 -0.010 0.000 1.116 194 R HN 0.250 nan 8.270 nan 0.000 0.524 195 H N 0.362 119.417 119.070 -0.025 0.000 2.744 195 H HA 0.203 4.759 4.556 -0.000 0.000 0.339 195 H C 1.418 176.749 175.328 0.005 0.000 1.004 195 H CA -0.379 55.660 56.048 -0.016 0.000 1.257 195 H CB 1.266 31.004 29.762 -0.040 0.000 1.552 195 H HN -0.002 nan 8.280 nan 0.000 0.522 196 I N 1.076 121.840 120.570 0.323 0.000 3.176 196 I HA -0.063 4.107 4.170 0.000 0.000 0.275 196 I C 0.521 176.762 176.117 0.208 0.000 1.298 196 I CA 0.874 62.308 61.300 0.224 0.000 1.445 196 I CB 0.031 38.147 38.000 0.192 0.000 1.075 196 I HN 0.580 nan 8.210 nan 0.000 0.482 197 Q N 0.942 120.890 119.800 0.247 0.000 2.319 197 Q HA 0.330 4.670 4.340 0.000 0.000 0.202 197 Q C -0.262 175.666 176.000 -0.120 0.000 0.896 197 Q CA -0.058 55.756 55.803 0.019 0.000 0.942 197 Q CB 1.395 30.132 28.738 -0.001 0.000 1.083 197 Q HN 0.382 nan 8.270 nan 0.000 0.510 198 V N 0.167 120.007 119.914 -0.124 0.000 2.540 198 V HA 0.822 4.942 4.120 0.000 0.000 0.302 198 V C 0.206 176.299 176.094 -0.002 0.000 1.035 198 V CA -0.330 61.908 62.300 -0.102 0.000 0.873 198 V CB 1.585 33.286 31.823 -0.203 0.000 0.992 198 V HN 0.374 nan 8.190 nan 0.000 0.428 199 G N 2.632 111.452 108.800 0.033 0.000 2.327 199 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 199 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 199 G C -0.647 174.296 174.900 0.072 0.000 1.290 199 G CA 0.320 45.453 45.100 0.055 0.000 0.857 199 G HN 0.555 nan 8.290 nan 0.000 0.520 200 D N -1.582 118.867 120.400 0.081 0.000 3.507 200 D HA -0.162 4.478 4.640 0.000 0.000 0.208 200 D C 0.830 177.212 176.300 0.138 0.000 1.223 200 D CA 3.096 57.164 54.000 0.114 0.000 2.248 200 D CB -1.330 39.547 40.800 0.127 0.000 1.247 200 D HN 1.920 nan 8.370 nan 0.000 0.475 201 G N -0.130 108.730 108.800 0.100 0.000 2.646 201 G HA2 0.531 4.491 3.960 0.000 0.000 0.291 201 G HA3 0.531 4.491 3.960 0.000 0.000 0.291 201 G C -2.207 172.599 174.900 -0.157 0.000 1.445 201 G CA -0.271 44.818 45.100 -0.018 0.000 0.814 201 G HN 0.307 nan 8.290 nan 0.000 0.495 202 L N 0.289 121.222 121.223 -0.484 0.000 2.406 202 L HA 0.728 5.068 4.340 0.000 0.000 0.270 202 L C -0.431 176.216 176.870 -0.372 0.000 0.982 202 L CA -0.666 53.940 54.840 -0.389 0.000 0.843 202 L CB 1.820 43.629 42.059 -0.416 0.000 1.225 202 L HN 0.654 nan 8.230 nan 0.000 0.412 203 E N 5.269 125.383 120.200 -0.143 0.000 2.166 203 E HA 0.592 4.942 4.350 0.000 0.000 0.275 203 E C -1.363 175.209 176.600 -0.047 0.000 0.941 203 E CA -0.617 55.806 56.400 0.039 0.000 0.784 203 E CB 1.282 31.088 29.700 0.176 0.000 1.115 203 E HN 0.709 nan 8.360 nan 0.000 0.399 204 I N 4.625 125.203 120.570 0.012 0.000 2.498 204 I HA 0.268 4.438 4.170 0.000 0.000 0.290 204 I C -1.154 174.981 176.117 0.030 0.000 1.032 204 I CA -1.069 60.227 61.300 -0.007 0.000 1.073 204 I CB 1.437 39.450 38.000 0.022 0.000 1.251 204 I HN 0.382 nan 8.210 nan 0.000 0.426 205 L N 7.172 128.404 121.223 0.014 0.000 2.305 205 L HA 0.491 4.831 4.340 0.000 0.000 0.284 205 L C -0.523 176.378 176.870 0.051 0.000 1.013 205 L CA -0.279 54.582 54.840 0.034 0.000 0.819 205 L CB 1.344 43.415 42.059 0.020 0.000 1.227 205 L HN 0.362 nan 8.230 nan 0.000 0.417 206 I N 4.175 124.786 120.570 0.069 0.000 2.336 206 I HA 0.390 4.560 4.170 0.000 0.000 0.292 206 I C -0.184 175.992 176.117 0.099 0.000 0.991 206 I CA -0.455 60.907 61.300 0.102 0.000 1.227 206 I CB 1.589 39.647 38.000 0.097 0.000 1.366 206 I HN 0.118 nan 8.210 nan 0.000 0.466 207 V N 5.888 125.873 119.914 0.118 0.000 2.394 207 V HA 0.715 4.835 4.120 0.000 0.000 0.282 207 V C 0.257 176.430 176.094 0.131 0.000 1.031 207 V CA -0.301 62.058 62.300 0.099 0.000 0.881 207 V CB 1.172 33.038 31.823 0.073 0.000 0.982 207 V HN 0.944 nan 8.190 nan 0.000 0.451 208 T N 0.780 115.394 114.554 0.100 0.000 2.812 208 T HA 0.428 4.778 4.350 0.000 0.000 0.294 208 T C 0.068 174.808 174.700 0.066 0.000 1.159 208 T CA -1.044 61.116 62.100 0.100 0.000 1.008 208 T CB 1.716 70.631 68.868 0.078 0.000 1.289 208 T HN 0.670 nan 8.240 nan 0.000 0.514 209 K N 0.138 120.573 120.400 0.058 0.000 3.077 209 K HA 0.148 4.468 4.320 0.000 0.000 0.269 209 K C -0.377 176.243 176.600 0.034 0.000 0.973 209 K CA 0.262 56.575 56.287 0.043 0.000 1.162 209 K CB -0.395 32.128 32.500 0.038 0.000 1.079 209 K HN 0.520 nan 8.250 nan 0.000 0.456 210 D N -0.406 120.015 120.400 0.034 0.000 2.453 210 D HA 0.108 4.748 4.640 0.000 0.000 0.256 210 D C 0.541 176.857 176.300 0.027 0.000 1.152 210 D CA 0.544 54.559 54.000 0.026 0.000 0.818 210 D CB 1.419 42.232 40.800 0.021 0.000 1.259 210 D HN 0.501 nan 8.370 nan 0.000 0.531 211 G N 0.540 109.361 108.800 0.035 0.000 2.260 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.250 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.250 211 G C -1.596 173.331 174.900 0.045 0.000 1.340 211 G CA -0.546 44.577 45.100 0.038 0.000 1.056 211 G HN -0.010 nan 8.290 nan 0.000 0.471 212 V N 1.100 121.040 119.914 0.045 0.000 2.459 212 V HA 0.754 4.874 4.120 0.000 0.000 0.295 212 V C 0.520 176.641 176.094 0.045 0.000 1.029 212 V CA -0.485 61.845 62.300 0.050 0.000 0.874 212 V CB 1.455 33.312 31.823 0.055 0.000 0.985 212 V HN 0.924 nan 8.190 nan 0.000 0.438 213 R N 4.527 125.055 120.500 0.047 0.000 2.668 213 R HA 0.695 5.035 4.340 0.000 0.000 0.279 213 R C -0.870 175.459 176.300 0.048 0.000 0.976 213 R CA -0.740 55.385 56.100 0.041 0.000 0.978 213 R CB 1.460 31.781 30.300 0.036 0.000 1.133 213 R HN 0.775 nan 8.270 nan 0.000 0.484 214 K N 2.519 122.946 120.400 0.046 0.000 2.427 214 K HA 0.429 4.749 4.320 0.000 0.000 0.252 214 K C -1.244 175.387 176.600 0.051 0.000 0.931 214 K CA -0.890 55.431 56.287 0.056 0.000 0.793 214 K CB 2.632 35.171 32.500 0.065 0.000 1.211 214 K HN 0.603 nan 8.250 nan 0.000 0.426 215 E N 1.662 121.902 120.200 0.067 0.000 2.340 215 E HA 0.479 4.829 4.350 0.000 0.000 0.273 215 E C -1.787 174.836 176.600 0.038 0.000 0.891 215 E CA -0.865 55.550 56.400 0.025 0.000 0.757 215 E CB 2.367 32.123 29.700 0.093 0.000 1.231 215 E HN 0.492 nan 8.360 nan 0.000 0.439 216 F N 1.635 121.365 119.950 -0.366 0.000 2.603 216 F HA 0.609 5.136 4.527 -0.000 0.000 0.317 216 F C -1.789 173.575 175.800 -0.726 0.000 1.066 216 F CA -0.461 57.361 58.000 -0.297 0.000 0.941 216 F CB 1.410 40.324 39.000 -0.144 0.000 1.291 216 F HN 0.423 nan 8.300 nan 0.000 0.472 217 Y N 1.928 121.753 120.300 -0.791 0.000 2.442 217 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 217 Y C -0.715 174.769 175.900 -0.694 0.000 1.100 217 Y CA -1.088 56.752 58.100 -0.434 0.000 1.034 217 Y CB 1.645 39.943 38.460 -0.271 0.000 1.285 217 Y HN 0.477 nan 8.280 nan 0.000 0.440 218 E N 3.641 123.791 120.200 -0.084 0.000 2.354 218 E HA 0.430 4.780 4.350 0.000 0.000 0.269 218 E C -0.785 175.815 176.600 -0.000 0.000 1.036 218 E CA -0.253 56.152 56.400 0.009 0.000 0.876 218 E CB 1.120 30.935 29.700 0.191 0.000 1.009 218 E HN 0.470 nan 8.360 nan 0.000 0.416 219 L N 2.123 123.350 121.223 0.007 0.000 2.298 219 L HA 0.412 4.752 4.340 0.000 0.000 0.268 219 L C 0.200 177.101 176.870 0.053 0.000 1.010 219 L CA -1.050 53.806 54.840 0.026 0.000 0.812 219 L CB 1.094 43.171 42.059 0.029 0.000 1.331 219 L HN 0.315 nan 8.230 nan 0.000 0.450 220 K N 0.618 121.046 120.400 0.046 0.000 2.350 220 K HA 0.162 4.482 4.320 0.000 0.000 0.279 220 K C -0.196 176.438 176.600 0.056 0.000 1.027 220 K CA -0.060 56.256 56.287 0.048 0.000 0.969 220 K CB 0.553 33.076 32.500 0.037 0.000 0.954 220 K HN 0.368 nan 8.250 nan 0.000 0.474 221 R N 2.476 123.011 120.500 0.059 0.000 4.031 221 R HA 0.009 4.349 4.340 0.000 0.000 0.269 221 R C -0.341 175.992 176.300 0.055 0.000 1.668 221 R CA -0.397 55.741 56.100 0.064 0.000 1.432 221 R CB -0.735 29.605 30.300 0.067 0.000 1.374 221 R HN 0.715 nan 8.270 nan 0.000 0.681 222 D N 0.000 120.431 120.400 0.052 0.000 6.856 222 D HA 0.000 4.640 4.640 0.000 0.000 0.175 222 D CA 0.000 54.029 54.000 0.048 0.000 0.868 222 D CB 0.000 40.829 40.800 0.048 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683