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_M 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 0.099 0.000 1.003 1 Q CA 0.000 55.832 55.803 0.048 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 2 F N 4.346 124.272 119.950 -0.041 0.000 2.444 2 F HA 0.463 4.990 4.527 -0.000 0.000 0.360 2 F C -0.340 175.417 175.800 -0.070 0.000 1.106 2 F CA -0.476 57.498 58.000 -0.044 0.000 1.170 2 F CB 0.500 39.476 39.000 -0.039 0.000 1.113 2 F HN 0.641 nan 8.300 nan 0.000 0.521 3 N N 8.474 126.881 118.700 -0.489 0.000 2.457 3 N HA 0.300 5.040 4.740 -0.000 0.000 0.250 3 N C -1.939 173.006 175.510 -0.942 0.000 0.982 3 N CA -1.816 50.870 53.050 -0.605 0.000 0.941 3 N CB 1.347 39.678 38.487 -0.259 0.000 1.120 3 N HN 0.410 nan 8.380 nan 0.000 0.505 4 P HA -0.001 nan 4.420 nan 0.000 0.242 4 P C -0.924 175.911 177.300 -0.775 0.000 1.197 4 P CA 0.534 63.070 63.100 -0.941 0.000 0.765 4 P CB -0.018 31.205 31.700 -0.794 0.000 0.936 5 Y N 0.101 120.055 120.300 -0.577 0.000 2.549 5 Y HA 0.701 5.251 4.550 -0.000 0.000 0.339 5 Y C 0.983 176.524 175.900 -0.599 0.000 1.053 5 Y CA -0.755 56.806 58.100 -0.897 0.000 1.105 5 Y CB 1.963 39.948 38.460 -0.792 0.000 1.258 5 Y HN -0.133 nan 8.280 nan 0.000 0.478 6 G N 0.461 109.011 108.800 -0.417 0.000 2.720 6 G HA2 0.424 4.384 3.960 -0.000 0.000 0.295 6 G HA3 0.424 4.384 3.960 -0.000 0.000 0.295 6 G C -2.304 172.873 174.900 0.461 0.000 1.437 6 G CA -0.782 44.440 45.100 0.203 0.000 0.886 6 G HN 0.453 nan 8.290 nan 0.000 0.509 7 D N -0.589 119.997 120.400 0.310 0.000 2.381 7 D HA 0.365 5.004 4.640 -0.000 0.000 0.235 7 D C -0.103 176.314 176.300 0.195 0.000 1.068 7 D CA -0.675 53.487 54.000 0.271 0.000 0.832 7 D CB 1.074 41.988 40.800 0.191 0.000 1.101 7 D HN 0.174 nan 8.370 nan 0.000 0.515 8 N N 2.901 121.707 118.700 0.177 0.000 2.451 8 N HA 0.371 5.111 4.740 -0.000 0.000 0.264 8 N C 1.008 176.555 175.510 0.063 0.000 1.167 8 N CA 0.036 53.150 53.050 0.108 0.000 0.898 8 N CB 1.038 39.577 38.487 0.086 0.000 1.176 8 N HN 0.641 nan 8.380 nan 0.000 0.507 9 G N 0.702 109.536 108.800 0.057 0.000 2.652 9 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.318 9 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.318 9 G C 0.494 175.388 174.900 -0.009 0.000 1.295 9 G CA 0.155 45.266 45.100 0.018 0.000 0.999 9 G HN 1.061 nan 8.290 nan 0.000 0.548 10 G N -3.554 105.223 108.800 -0.039 0.000 2.755 10 G HA2 0.460 4.420 3.960 -0.000 0.000 0.686 10 G HA3 0.460 4.420 3.960 -0.000 0.000 0.686 10 G C -0.292 174.568 174.900 -0.066 0.000 1.427 10 G CA 0.480 45.556 45.100 -0.040 0.000 0.873 10 G HN 2.259 nan 8.290 nan 0.000 0.580 11 T N 0.462 114.993 114.554 -0.040 0.000 2.982 11 T HA 0.643 4.993 4.350 -0.000 0.000 0.321 11 T C -0.223 174.512 174.700 0.058 0.000 1.229 11 T CA 0.230 62.300 62.100 -0.050 0.000 1.044 11 T CB 1.551 70.310 68.868 -0.182 0.000 1.184 11 T HN 1.659 nan 8.240 nan 0.000 0.477 12 I N 0.571 121.167 120.570 0.043 0.000 3.042 12 I HA 0.985 5.155 4.170 -0.000 0.000 0.310 12 I C -1.573 174.613 176.117 0.115 0.000 1.117 12 I CA -1.535 59.816 61.300 0.085 0.000 1.003 12 I CB 1.689 39.665 38.000 -0.040 0.000 1.228 12 I HN 0.541 nan 8.210 nan 0.000 0.443 13 L N 1.657 122.964 121.223 0.141 0.000 2.513 13 L HA 0.944 5.284 4.340 -0.000 0.000 0.261 13 L C -0.879 176.029 176.870 0.064 0.000 0.945 13 L CA -0.083 54.837 54.840 0.132 0.000 0.848 13 L CB 2.048 44.286 42.059 0.298 0.000 1.334 13 L HN 0.988 nan 8.230 nan 0.000 0.407 14 G N 4.460 113.281 108.800 0.035 0.000 2.737 14 G HA2 0.643 4.603 3.960 -0.000 0.000 0.290 14 G HA3 0.643 4.603 3.960 -0.000 0.000 0.290 14 G C -1.674 173.224 174.900 -0.003 0.000 1.482 14 G CA -0.262 44.843 45.100 0.007 0.000 1.017 14 G HN 0.431 nan 8.290 nan 0.000 0.529 15 I N 1.565 122.131 120.570 -0.005 0.000 2.493 15 I HA 0.655 4.825 4.170 -0.000 0.000 0.298 15 I C 0.474 176.525 176.117 -0.109 0.000 0.998 15 I CA -0.872 60.413 61.300 -0.025 0.000 1.137 15 I CB 2.303 40.319 38.000 0.026 0.000 1.310 15 I HN 0.570 nan 8.210 nan 0.000 0.445 16 A N 4.378 127.100 122.820 -0.164 0.000 2.256 16 A HA 0.787 5.107 4.320 -0.000 0.000 0.317 16 A C 0.237 177.526 177.584 -0.493 0.000 1.318 16 A CA -0.401 51.450 52.037 -0.310 0.000 0.894 16 A CB 0.130 18.968 19.000 -0.270 0.000 1.165 16 A HN 0.819 nan 8.150 nan 0.000 0.525 17 G N 0.138 108.380 108.800 -0.930 0.000 2.547 17 G HA2 0.362 4.322 3.960 -0.000 0.000 0.291 17 G HA3 0.362 4.322 3.960 -0.000 0.000 0.291 17 G C 0.738 175.088 174.900 -0.918 0.000 1.211 17 G CA -0.142 44.177 45.100 -1.302 0.000 0.950 17 G HN 0.720 nan 8.290 nan 0.000 0.504 18 E N -0.125 119.693 120.200 -0.636 0.000 2.130 18 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 18 E C 0.535 177.032 176.600 -0.172 0.000 0.998 18 E CA 1.802 57.985 56.400 -0.362 0.000 0.806 18 E CB 0.162 29.806 29.700 -0.093 0.000 0.738 18 E HN 0.612 nan 8.360 nan 0.000 0.459 19 D N -1.960 118.435 120.400 -0.007 0.000 2.914 19 D HA 0.112 4.752 4.640 -0.000 0.000 0.349 19 D C -0.166 176.261 176.300 0.212 0.000 1.540 19 D CA -0.440 53.605 54.000 0.076 0.000 0.778 19 D CB -1.097 39.774 40.800 0.117 0.000 1.213 19 D HN 0.089 nan 8.370 nan 0.000 0.451 20 F N -1.483 118.440 119.950 -0.045 0.000 2.858 20 F HA 0.855 5.382 4.527 -0.000 0.000 0.319 20 F C -2.167 173.616 175.800 -0.028 0.000 1.166 20 F CA -1.483 56.504 58.000 -0.021 0.000 0.899 20 F CB 0.925 39.923 39.000 -0.003 0.000 1.332 20 F HN 0.083 nan 8.300 nan 0.000 0.461 21 A N 0.789 123.593 122.820 -0.026 0.000 2.594 21 A HA 0.868 5.188 4.320 -0.000 0.000 0.295 21 A C -1.399 176.224 177.584 0.065 0.000 1.071 21 A CA -0.267 51.693 52.037 -0.129 0.000 0.685 21 A CB 1.465 20.398 19.000 -0.113 0.000 1.285 21 A HN 2.236 nan 8.150 nan 0.000 0.405 22 V N -0.784 119.154 119.914 0.040 0.000 3.074 22 V HA 0.933 5.053 4.120 -0.000 0.000 0.314 22 V C -0.814 175.294 176.094 0.022 0.000 1.117 22 V CA -0.880 61.465 62.300 0.074 0.000 1.014 22 V CB 1.979 33.871 31.823 0.116 0.000 1.057 22 V HN 1.219 nan 8.190 nan 0.000 0.438 23 L N 2.080 123.309 121.223 0.010 0.000 2.676 23 L HA 0.791 5.131 4.340 -0.000 0.000 0.262 23 L C -0.413 176.432 176.870 -0.043 0.000 0.965 23 L CA -0.143 54.687 54.840 -0.017 0.000 0.920 23 L CB 1.236 43.275 42.059 -0.033 0.000 1.260 23 L HN 1.232 nan 8.230 nan 0.000 0.422 24 A N 2.865 125.656 122.820 -0.049 0.000 2.322 24 A HA 1.017 5.337 4.320 -0.000 0.000 0.327 24 A C -0.245 177.286 177.584 -0.087 0.000 1.134 24 A CA -0.144 51.812 52.037 -0.135 0.000 0.831 24 A CB 1.930 20.754 19.000 -0.294 0.000 1.288 24 A HN 0.836 nan 8.150 nan 0.000 0.472 25 G N 1.202 109.911 108.800 -0.153 0.000 2.596 25 G HA2 0.473 4.433 3.960 -0.000 0.000 0.300 25 G HA3 0.473 4.433 3.960 -0.000 0.000 0.300 25 G C -1.064 173.817 174.900 -0.032 0.000 1.370 25 G CA -0.215 44.880 45.100 -0.009 0.000 1.170 25 G HN 1.047 nan 8.290 nan 0.000 0.594 26 D N 0.961 121.438 120.400 0.128 0.000 2.370 26 D HA 0.109 4.748 4.640 -0.000 0.000 0.235 26 D C 1.231 177.537 176.300 0.011 0.000 1.228 26 D CA 0.637 54.683 54.000 0.077 0.000 0.884 26 D CB 0.766 41.673 40.800 0.178 0.000 1.201 26 D HN 0.359 nan 8.370 nan 0.000 0.456 27 T N -2.096 112.471 114.554 0.023 0.000 3.022 27 T HA 0.043 4.393 4.350 -0.000 0.000 0.250 27 T C 1.190 175.897 174.700 0.011 0.000 1.060 27 T CA -0.379 61.708 62.100 -0.022 0.000 1.013 27 T CB 0.121 68.995 68.868 0.011 0.000 0.982 27 T HN 0.502 nan 8.240 nan 0.000 0.508 28 R N 2.617 123.146 120.500 0.048 0.000 2.679 28 R HA 0.133 4.473 4.340 -0.000 0.000 0.268 28 R C -0.494 175.825 176.300 0.032 0.000 1.044 28 R CA 0.001 56.133 56.100 0.053 0.000 1.105 28 R CB 0.230 30.564 30.300 0.057 0.000 0.989 28 R HN 0.202 nan 8.270 nan 0.000 0.447 29 N N 4.479 123.204 118.700 0.041 0.000 2.410 29 N HA 0.247 4.987 4.740 -0.000 0.000 0.287 29 N C -1.364 174.177 175.510 0.052 0.000 1.044 29 N CA -0.610 52.463 53.050 0.038 0.000 0.881 29 N CB 1.106 39.612 38.487 0.032 0.000 1.405 29 N HN 0.527 nan 8.380 nan 0.000 0.490 30 I N -0.257 120.345 120.570 0.054 0.000 3.170 30 I HA 0.716 4.886 4.170 -0.000 0.000 0.312 30 I C -0.428 175.731 176.117 0.071 0.000 1.085 30 I CA -0.624 60.714 61.300 0.064 0.000 0.999 30 I CB 1.962 40.000 38.000 0.063 0.000 1.233 30 I HN 0.273 nan 8.210 nan 0.000 0.467 31 T N 2.373 116.970 114.554 0.071 0.000 3.170 31 T HA 0.354 4.704 4.350 -0.000 0.000 0.315 31 T C -0.639 174.093 174.700 0.053 0.000 0.967 31 T CA -0.052 62.092 62.100 0.073 0.000 1.024 31 T CB 0.291 69.210 68.868 0.085 0.000 1.018 31 T HN 0.894 nan 8.240 nan 0.000 0.449 32 D N 1.663 122.067 120.400 0.007 0.000 4.134 32 D HA -0.235 4.405 4.640 -0.000 0.000 0.141 32 D C 0.197 176.417 176.300 -0.133 0.000 0.779 32 D CA 1.771 55.722 54.000 -0.083 0.000 1.126 32 D CB -0.681 40.115 40.800 -0.006 0.000 0.523 32 D HN 0.622 nan 8.370 nan 0.000 0.513 33 Y N 1.106 121.440 120.300 0.056 0.000 2.555 33 Y HA 0.406 4.956 4.550 -0.000 0.000 0.259 33 Y C 0.725 176.655 175.900 0.050 0.000 1.179 33 Y CA 0.157 58.288 58.100 0.051 0.000 1.230 33 Y CB 0.810 39.295 38.460 0.042 0.000 1.146 33 Y HN -0.054 nan 8.280 nan 0.000 0.526 34 S N -0.255 115.551 115.700 0.178 0.000 2.759 34 S HA 0.610 5.080 4.470 -0.000 0.000 0.310 34 S C -0.737 173.925 174.600 0.103 0.000 1.123 34 S CA -0.577 57.701 58.200 0.129 0.000 0.959 34 S CB 1.625 64.889 63.200 0.106 0.000 1.172 34 S HN -0.120 nan 8.310 nan 0.000 0.539 35 I N 2.322 122.945 120.570 0.088 0.000 2.441 35 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 35 I C -0.013 176.146 176.117 0.070 0.000 0.994 35 I CA -0.406 60.941 61.300 0.078 0.000 1.144 35 I CB 1.722 39.767 38.000 0.075 0.000 1.314 35 I HN 0.591 nan 8.210 nan 0.000 0.445 36 N N 2.406 121.146 118.700 0.067 0.000 2.273 36 N HA 0.061 4.801 4.740 -0.000 0.000 0.192 36 N C -0.028 175.519 175.510 0.061 0.000 1.132 36 N CA 0.259 53.345 53.050 0.061 0.000 0.887 36 N CB 1.091 39.612 38.487 0.057 0.000 1.048 36 N HN 0.581 nan 8.380 nan 0.000 0.490 37 S N -0.691 115.050 115.700 0.068 0.000 2.709 37 S HA 0.215 4.685 4.470 -0.000 0.000 0.305 37 S C -0.366 174.291 174.600 0.095 0.000 0.974 37 S CA -0.584 57.664 58.200 0.081 0.000 0.837 37 S CB 0.535 63.781 63.200 0.077 0.000 1.032 37 S HN 0.083 nan 8.310 nan 0.000 0.461 38 R N 1.747 122.321 120.500 0.123 0.000 2.297 38 R HA 0.145 4.485 4.340 -0.000 0.000 0.197 38 R C -0.478 175.960 176.300 0.231 0.000 0.943 38 R CA 0.513 56.703 56.100 0.150 0.000 1.038 38 R CB 0.229 30.614 30.300 0.143 0.000 0.957 38 R HN 0.551 nan 8.270 nan 0.000 0.484 39 Y N 0.792 121.138 120.300 0.077 0.000 2.317 39 Y HA 0.239 4.789 4.550 -0.000 0.000 0.329 39 Y C -1.538 174.404 175.900 0.070 0.000 1.101 39 Y CA -1.148 57.003 58.100 0.086 0.000 1.228 39 Y CB 1.221 39.713 38.460 0.053 0.000 1.123 39 Y HN -0.160 nan 8.280 nan 0.000 0.457 40 E N 8.553 128.580 120.200 -0.288 0.000 2.528 40 E HA 0.384 4.734 4.350 -0.000 0.000 0.277 40 E C -3.029 173.423 176.600 -0.247 0.000 0.980 40 E CA -2.274 54.010 56.400 -0.192 0.000 0.796 40 E CB 1.347 31.025 29.700 -0.037 0.000 1.427 40 E HN 0.296 nan 8.360 nan 0.000 0.394 41 P HA 0.021 nan 4.420 nan 0.000 0.265 41 P C -0.562 176.719 177.300 -0.032 0.000 1.187 41 P CA 0.076 63.075 63.100 -0.168 0.000 0.766 41 P CB 0.813 32.498 31.700 -0.025 0.000 0.820 42 K N 1.035 121.284 120.400 -0.252 0.000 2.706 42 K HA 0.319 4.639 4.320 -0.000 0.000 0.203 42 K C -0.815 175.322 176.600 -0.772 0.000 1.102 42 K CA -0.200 55.857 56.287 -0.384 0.000 1.058 42 K CB 0.958 33.349 32.500 -0.182 0.000 0.779 42 K HN 0.217 nan 8.250 nan 0.000 0.483 43 V N 1.833 121.117 119.914 -1.050 0.000 2.509 43 V HA 0.456 4.576 4.120 -0.000 0.000 0.289 43 V C -1.097 174.526 176.094 -0.785 0.000 1.026 43 V CA -0.888 60.931 62.300 -0.802 0.000 0.872 43 V CB 0.525 32.144 31.823 -0.340 0.000 1.017 43 V HN 0.069 nan 8.190 nan 0.000 0.436 44 F N 1.298 121.244 119.950 -0.007 0.000 2.561 44 F HA 0.639 5.165 4.527 -0.000 0.000 0.321 44 F C 0.168 175.984 175.800 0.026 0.000 1.065 44 F CA -1.309 56.697 58.000 0.011 0.000 0.934 44 F CB 1.108 40.115 39.000 0.011 0.000 1.215 44 F HN 0.413 nan 8.300 nan 0.000 0.471 45 D N 0.253 120.785 120.400 0.220 0.000 2.264 45 D HA 0.212 4.851 4.640 -0.000 0.000 0.250 45 D C -0.001 176.399 176.300 0.167 0.000 1.113 45 D CA -0.178 53.910 54.000 0.147 0.000 0.871 45 D CB 1.493 42.358 40.800 0.108 0.000 1.167 45 D HN 0.615 nan 8.370 nan 0.000 0.447 46 C N 2.853 122.254 119.300 0.169 0.000 3.038 46 C HA 0.632 5.092 4.460 -0.000 0.000 0.279 46 C C 1.036 176.093 174.990 0.113 0.000 1.276 46 C CA 0.202 59.328 59.018 0.180 0.000 1.697 46 C CB -0.984 26.959 27.740 0.338 0.000 2.032 46 C HN 0.868 nan 8.230 nan 0.000 0.636 47 G N 0.915 109.775 108.800 0.101 0.000 2.619 47 G HA2 0.142 4.102 3.960 -0.000 0.000 0.686 47 G HA3 0.142 4.102 3.960 -0.000 0.000 0.686 47 G C -0.557 174.399 174.900 0.094 0.000 1.256 47 G CA -0.187 44.962 45.100 0.082 0.000 0.826 47 G HN 0.208 nan 8.290 nan 0.000 0.619 48 D N -0.312 120.148 120.400 0.100 0.000 2.837 48 D HA -0.199 4.440 4.640 -0.000 0.000 0.230 48 D C 0.698 177.046 176.300 0.080 0.000 1.152 48 D CA 1.999 56.058 54.000 0.100 0.000 0.736 48 D CB -1.249 39.611 40.800 0.101 0.000 1.084 48 D HN 1.231 nan 8.370 nan 0.000 0.429 49 N N -0.801 117.944 118.700 0.074 0.000 2.708 49 N HA -0.207 4.533 4.740 -0.000 0.000 0.255 49 N C -1.004 174.552 175.510 0.076 0.000 1.046 49 N CA 0.654 53.745 53.050 0.069 0.000 0.715 49 N CB -0.651 37.871 38.487 0.060 0.000 0.895 49 N HN 0.432 nan 8.380 nan 0.000 0.545 50 I N 1.274 121.898 120.570 0.090 0.000 2.548 50 I HA 0.273 4.443 4.170 -0.000 0.000 0.287 50 I C 0.208 176.380 176.117 0.092 0.000 1.103 50 I CA -0.958 60.400 61.300 0.097 0.000 1.049 50 I CB 1.942 40.025 38.000 0.137 0.000 1.232 50 I HN -0.149 nan 8.210 nan 0.000 0.429 51 V N 4.303 124.252 119.914 0.058 0.000 2.532 51 V HA 0.748 4.868 4.120 -0.000 0.000 0.295 51 V C -0.269 175.821 176.094 -0.006 0.000 1.041 51 V CA -0.621 61.700 62.300 0.035 0.000 0.926 51 V CB 1.731 33.563 31.823 0.014 0.000 0.992 51 V HN 0.878 nan 8.190 nan 0.000 0.457 52 M N 3.468 123.051 119.600 -0.029 0.000 2.531 52 M HA 0.815 5.295 4.480 -0.000 0.000 0.286 52 M C -1.116 175.086 176.300 -0.163 0.000 1.232 52 M CA -0.240 55.002 55.300 -0.097 0.000 0.877 52 M CB 2.362 34.886 32.600 -0.127 0.000 1.726 52 M HN 0.970 nan 8.290 nan 0.000 0.463 53 S N 2.437 118.024 115.700 -0.189 0.000 2.566 53 S HA 0.865 5.335 4.470 -0.000 0.000 0.273 53 S C -1.831 172.659 174.600 -0.183 0.000 1.157 53 S CA -0.250 57.807 58.200 -0.238 0.000 0.938 53 S CB 1.738 64.785 63.200 -0.255 0.000 1.087 53 S HN 1.142 nan 8.310 nan 0.000 0.474 54 A N 4.288 127.025 122.820 -0.138 0.000 2.291 54 A HA 0.684 5.004 4.320 -0.000 0.000 0.311 54 A C -0.504 177.033 177.584 -0.078 0.000 1.224 54 A CA -0.749 51.219 52.037 -0.116 0.000 0.821 54 A CB 0.691 19.630 19.000 -0.101 0.000 1.172 54 A HN 0.785 nan 8.150 nan 0.000 0.494 55 N N 2.173 120.824 118.700 -0.080 0.000 2.342 55 N HA 0.678 5.418 4.740 -0.000 0.000 0.293 55 N C 0.322 175.823 175.510 -0.015 0.000 1.026 55 N CA 0.619 53.641 53.050 -0.046 0.000 0.857 55 N CB 1.988 40.436 38.487 -0.065 0.000 1.256 55 N HN 0.910 nan 8.380 nan 0.000 0.484 56 G N 2.770 111.574 108.800 0.008 0.000 1.960 56 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.066 56 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.066 56 G C -1.447 173.542 174.900 0.149 0.000 0.709 56 G CA -0.523 44.579 45.100 0.002 0.000 1.109 56 G HN 0.442 nan 8.290 nan 0.000 0.343 57 F N 3.889 123.878 119.950 0.065 0.000 2.368 57 F HA 0.706 5.233 4.527 -0.000 0.000 0.362 57 F C 1.475 177.360 175.800 0.141 0.000 1.137 57 F CA -0.248 57.859 58.000 0.178 0.000 1.161 57 F CB 0.750 39.954 39.000 0.340 0.000 1.265 57 F HN 0.817 nan 8.300 nan 0.000 0.530 58 A N 5.655 128.390 122.820 -0.143 0.000 1.883 58 A HA -0.368 3.952 4.320 -0.000 0.000 0.232 58 A C 2.453 179.849 177.584 -0.313 0.000 1.671 58 A CA 3.178 55.090 52.037 -0.207 0.000 0.748 58 A CB -1.585 17.314 19.000 -0.168 0.000 0.850 58 A HN 1.124 nan 8.150 nan 0.000 0.488 59 A N -1.305 121.125 122.820 -0.649 0.000 1.892 59 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 59 A C 1.840 179.331 177.584 -0.155 0.000 1.188 59 A CA 2.240 54.021 52.037 -0.426 0.000 0.631 59 A CB -0.834 17.856 19.000 -0.517 0.000 0.822 59 A HN 0.590 nan 8.150 nan 0.000 0.447 60 D N -0.597 119.778 120.400 -0.042 0.000 2.144 60 D HA -0.087 4.553 4.640 -0.000 0.000 0.199 60 D C 2.080 178.477 176.300 0.162 0.000 0.984 60 D CA 1.366 55.549 54.000 0.304 0.000 0.834 60 D CB -0.624 40.525 40.800 0.583 0.000 0.955 60 D HN 0.451 nan 8.370 nan 0.000 0.465 61 G N 1.284 110.118 108.800 0.058 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 1.300 176.215 174.900 0.025 0.000 1.200 61 G CA 0.919 46.030 45.100 0.018 0.000 0.782 61 G HN 0.177 nan 8.290 nan 0.000 0.554 62 D N 1.202 121.614 120.400 0.021 0.000 2.158 62 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 62 D C 2.799 179.102 176.300 0.005 0.000 0.995 62 D CA 1.334 55.339 54.000 0.009 0.000 0.846 62 D CB -0.369 40.415 40.800 -0.028 0.000 0.941 62 D HN 0.334 nan 8.370 nan 0.000 0.456 63 A N 1.095 123.935 122.820 0.033 0.000 1.858 63 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 63 A C 2.208 179.811 177.584 0.032 0.000 1.190 63 A CA 1.032 53.113 52.037 0.073 0.000 0.617 63 A CB -0.827 18.283 19.000 0.183 0.000 0.827 63 A HN 0.206 nan 8.150 nan 0.000 0.443 64 L N 0.268 121.442 121.223 -0.082 0.000 1.970 64 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 64 L C 2.471 179.298 176.870 -0.070 0.000 1.071 64 L CA 2.334 57.020 54.840 -0.257 0.000 0.751 64 L CB -0.741 41.027 42.059 -0.486 0.000 0.889 64 L HN 0.203 nan 8.230 nan 0.000 0.432 65 V N 0.024 119.929 119.914 -0.015 0.000 2.252 65 V HA -0.385 3.735 4.120 -0.000 0.000 0.249 65 V C 2.627 178.779 176.094 0.097 0.000 1.056 65 V CA 2.388 64.742 62.300 0.090 0.000 1.022 65 V CB -0.992 30.922 31.823 0.152 0.000 0.641 65 V HN 0.567 nan 8.190 nan 0.000 0.445 66 K N 0.037 120.455 120.400 0.029 0.000 2.044 66 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 66 K C 2.439 179.064 176.600 0.042 0.000 1.049 66 K CA 1.988 58.283 56.287 0.014 0.000 0.927 66 K CB -0.204 32.295 32.500 -0.002 0.000 0.713 66 K HN 0.275 nan 8.250 nan 0.000 0.443 67 R N -0.692 119.840 120.500 0.054 0.000 2.120 67 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 67 R C 2.203 178.545 176.300 0.070 0.000 1.123 67 R CA 1.624 57.762 56.100 0.063 0.000 0.975 67 R CB -0.268 30.072 30.300 0.068 0.000 0.866 67 R HN 0.261 nan 8.270 nan 0.000 0.446 68 F N 1.307 121.226 119.950 -0.050 0.000 2.128 68 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 68 F C 1.749 177.537 175.800 -0.020 0.000 1.100 68 F CA 1.409 59.372 58.000 -0.061 0.000 1.260 68 F CB -0.032 38.904 39.000 -0.106 0.000 1.009 68 F HN -0.194 nan 8.300 nan 0.000 0.476 69 K N 0.140 120.481 120.400 -0.097 0.000 2.103 69 K HA -0.259 4.061 4.320 -0.000 0.000 0.207 69 K C 1.992 178.514 176.600 -0.130 0.000 1.048 69 K CA 1.632 57.824 56.287 -0.158 0.000 0.930 69 K CB -0.683 31.811 32.500 -0.010 0.000 0.716 69 K HN 0.460 nan 8.250 nan 0.000 0.444 70 N N 0.425 119.108 118.700 -0.028 0.000 2.453 70 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 70 N C 1.762 177.354 175.510 0.138 0.000 1.041 70 N CA 0.520 53.622 53.050 0.088 0.000 0.900 70 N CB 0.137 38.710 38.487 0.143 0.000 0.961 70 N HN 0.004 nan 8.380 nan 0.000 0.443 71 S N -0.515 115.153 115.700 -0.053 0.000 2.414 71 S HA 0.002 4.472 4.470 -0.000 0.000 0.227 71 S C 1.868 176.389 174.600 -0.131 0.000 1.022 71 S CA 0.395 58.562 58.200 -0.055 0.000 0.958 71 S CB -0.027 63.072 63.200 -0.169 0.000 0.797 71 S HN 0.186 nan 8.310 nan 0.000 0.493 72 V N 2.522 122.213 119.914 -0.373 0.000 2.407 72 V HA -0.138 3.982 4.120 -0.000 0.000 0.248 72 V C 2.513 178.478 176.094 -0.214 0.000 1.055 72 V CA 2.061 64.132 62.300 -0.381 0.000 1.049 72 V CB -0.732 30.841 31.823 -0.418 0.000 0.662 72 V HN 0.534 nan 8.190 nan 0.000 0.455 73 K N -0.664 119.677 120.400 -0.099 0.000 2.020 73 K HA -0.261 4.059 4.320 -0.000 0.000 0.212 73 K C 1.920 178.471 176.600 -0.082 0.000 1.050 73 K CA 2.451 58.674 56.287 -0.106 0.000 0.929 73 K CB -0.328 32.108 32.500 -0.107 0.000 0.714 73 K HN 0.531 nan 8.250 nan 0.000 0.443 74 W N -0.245 121.126 121.300 0.119 0.000 2.595 74 W HA -0.056 4.604 4.660 -0.000 0.000 0.257 74 W C 1.943 178.579 176.519 0.195 0.000 1.267 74 W CA 0.384 57.881 57.345 0.255 0.000 1.300 74 W CB -0.258 29.313 29.460 0.186 0.000 1.120 74 W HN 0.255 nan 8.180 nan 0.000 0.618 75 Y N -0.071 120.298 120.300 0.116 0.000 2.293 75 Y HA -0.260 4.290 4.550 -0.000 0.000 0.291 75 Y C 2.538 178.477 175.900 0.066 0.000 1.137 75 Y CA 1.963 60.073 58.100 0.017 0.000 1.202 75 Y CB -0.567 37.762 38.460 -0.218 0.000 0.990 75 Y HN -0.049 nan 8.280 nan 0.000 0.537 76 H N -1.241 117.894 119.070 0.108 0.000 2.307 76 H HA -0.126 4.430 4.556 -0.000 0.000 0.303 76 H C 2.109 177.425 175.328 -0.019 0.000 1.073 76 H CA 1.693 57.721 56.048 -0.034 0.000 1.338 76 H CB -0.936 28.726 29.762 -0.167 0.000 1.389 76 H HN 0.337 nan 8.280 nan 0.000 0.503 77 F N 1.670 121.671 119.950 0.086 0.000 2.184 77 F HA -0.189 4.338 4.527 -0.000 0.000 0.301 77 F C 1.817 177.642 175.800 0.043 0.000 1.076 77 F CA 1.412 59.407 58.000 -0.009 0.000 1.295 77 F CB -0.112 38.792 39.000 -0.160 0.000 1.026 77 F HN 0.203 nan 8.300 nan 0.000 0.494 78 D N -2.842 117.731 120.400 0.287 0.000 2.389 78 D HA 0.015 4.655 4.640 -0.000 0.000 0.206 78 D C 0.508 176.715 176.300 -0.156 0.000 1.055 78 D CA 0.629 54.691 54.000 0.103 0.000 0.856 78 D CB -0.122 40.764 40.800 0.144 0.000 0.957 78 D HN 0.358 nan 8.370 nan 0.000 0.509 79 H N 0.375 119.367 119.070 -0.130 0.000 2.562 79 H HA 0.286 4.842 4.556 -0.000 0.000 0.249 79 H C -0.706 174.569 175.328 -0.088 0.000 1.195 79 H CA -0.562 55.381 56.048 -0.175 0.000 0.938 79 H CB -0.472 29.040 29.762 -0.416 0.000 1.891 79 H HN -0.066 nan 8.280 nan 0.000 0.595 80 N N 1.912 120.640 118.700 0.046 0.000 2.648 80 N HA -0.200 4.540 4.740 -0.000 0.000 0.265 80 N C -1.041 174.497 175.510 0.046 0.000 1.100 80 N CA 0.402 53.474 53.050 0.036 0.000 0.715 80 N CB -0.668 37.833 38.487 0.024 0.000 0.881 80 N HN 0.572 nan 8.380 nan 0.000 0.548 81 D N -0.524 119.901 120.400 0.043 0.000 2.844 81 D HA -0.238 4.402 4.640 -0.000 0.000 0.227 81 D C 0.519 176.904 176.300 0.142 0.000 1.169 81 D CA 1.593 55.588 54.000 -0.007 0.000 0.680 81 D CB -0.181 40.513 40.800 -0.178 0.000 1.062 81 D HN 0.565 nan 8.370 nan 0.000 0.421 82 K N 0.962 121.496 120.400 0.223 0.000 2.414 82 K HA 0.017 4.336 4.320 -0.000 0.000 0.272 82 K C 0.345 177.178 176.600 0.389 0.000 0.993 82 K CA -0.267 56.156 56.287 0.226 0.000 0.964 82 K CB 0.644 33.236 32.500 0.153 0.000 0.925 82 K HN -0.004 nan 8.250 nan 0.000 0.487 83 K N 3.563 124.127 120.400 0.274 0.000 2.270 83 K HA 0.069 4.389 4.320 -0.000 0.000 0.276 83 K C -0.663 176.044 176.600 0.178 0.000 1.023 83 K CA -0.548 55.888 56.287 0.247 0.000 0.955 83 K CB 0.555 33.140 32.500 0.142 0.000 0.975 83 K HN 0.396 nan 8.250 nan 0.000 0.471 84 L N 4.435 125.671 121.223 0.023 0.000 2.312 84 L HA 0.112 4.452 4.340 -0.000 0.000 0.287 84 L C -0.602 176.207 176.870 -0.101 0.000 1.091 84 L CA 0.307 55.009 54.840 -0.230 0.000 0.846 84 L CB 0.331 42.163 42.059 -0.379 0.000 1.219 84 L HN 0.576 nan 8.230 nan 0.000 0.439 85 S N 4.399 120.057 115.700 -0.070 0.000 2.509 85 S HA 0.001 4.471 4.470 -0.000 0.000 0.287 85 S C 1.740 176.337 174.600 -0.005 0.000 1.248 85 S CA -0.294 57.902 58.200 -0.007 0.000 1.089 85 S CB 0.018 63.227 63.200 0.014 0.000 0.900 85 S HN 0.769 nan 8.310 nan 0.000 0.496 86 I N 2.610 123.208 120.570 0.047 0.000 2.285 86 I HA -0.399 3.770 4.170 -0.000 0.000 0.253 86 I C 2.311 178.471 176.117 0.071 0.000 1.104 86 I CA 2.101 63.455 61.300 0.089 0.000 1.372 86 I CB -0.229 37.868 38.000 0.163 0.000 1.057 86 I HN 0.918 nan 8.210 nan 0.000 0.431 87 N N 0.041 118.794 118.700 0.088 0.000 2.135 87 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 87 N C 1.670 177.145 175.510 -0.059 0.000 1.027 87 N CA 1.850 54.925 53.050 0.042 0.000 0.849 87 N CB -0.735 37.825 38.487 0.121 0.000 1.002 87 N HN 0.263 nan 8.380 nan 0.000 0.425 88 S N 1.098 116.771 115.700 -0.046 0.000 2.419 88 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 88 S C 2.157 176.681 174.600 -0.127 0.000 1.019 88 S CA 1.134 59.279 58.200 -0.091 0.000 0.982 88 S CB -0.405 62.712 63.200 -0.140 0.000 0.789 88 S HN 0.682 nan 8.310 nan 0.000 0.490 89 A N 1.600 124.358 122.820 -0.104 0.000 1.872 89 A HA 0.223 4.543 4.320 -0.000 0.000 0.214 89 A C 2.396 179.914 177.584 -0.109 0.000 1.187 89 A CA 1.493 53.514 52.037 -0.026 0.000 0.614 89 A CB -1.164 17.875 19.000 0.065 0.000 0.826 89 A HN 0.507 nan 8.150 nan 0.000 0.442 90 A N -0.018 122.655 122.820 -0.244 0.000 1.877 90 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 90 A C 2.173 179.460 177.584 -0.496 0.000 1.186 90 A CA 2.285 54.123 52.037 -0.332 0.000 0.620 90 A CB -0.506 18.007 19.000 -0.813 0.000 0.822 90 A HN 0.467 nan 8.150 nan 0.000 0.443 91 R N 0.966 121.230 120.500 -0.393 0.000 2.096 91 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 91 R C 2.020 178.291 176.300 -0.048 0.000 1.139 91 R CA 2.244 58.212 56.100 -0.220 0.000 0.952 91 R CB -0.877 29.419 30.300 -0.006 0.000 0.854 91 R HN 0.629 nan 8.270 nan 0.000 0.436 92 N N 0.662 119.334 118.700 -0.047 0.000 2.084 92 N HA -0.144 4.596 4.740 -0.000 0.000 0.190 92 N C 1.815 177.350 175.510 0.043 0.000 1.030 92 N CA 1.969 55.031 53.050 0.020 0.000 0.849 92 N CB -0.162 38.338 38.487 0.021 0.000 1.012 92 N HN 0.418 nan 8.380 nan 0.000 0.423 93 I N 0.902 121.424 120.570 -0.080 0.000 2.335 93 I HA -0.284 3.886 4.170 -0.000 0.000 0.251 93 I C 2.667 178.689 176.117 -0.159 0.000 1.129 93 I CA 0.947 62.102 61.300 -0.241 0.000 1.402 93 I CB -0.343 37.217 38.000 -0.733 0.000 1.069 93 I HN 0.366 nan 8.210 nan 0.000 0.424 94 Q N 0.748 120.499 119.800 -0.081 0.000 1.975 94 Q HA -0.293 4.047 4.340 -0.000 0.000 0.205 94 Q C 2.223 178.245 176.000 0.038 0.000 0.990 94 Q CA 2.210 58.009 55.803 -0.007 0.000 0.845 94 Q CB -0.137 28.541 28.738 -0.100 0.000 0.913 94 Q HN 0.517 nan 8.270 nan 0.000 0.420 95 H N 0.242 119.329 119.070 0.027 0.000 2.390 95 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 95 H C 1.996 177.385 175.328 0.102 0.000 1.106 95 H CA 1.823 57.919 56.048 0.080 0.000 1.297 95 H CB -0.241 29.550 29.762 0.049 0.000 1.375 95 H HN 0.242 nan 8.280 nan 0.000 0.509 96 L N -0.370 120.952 121.223 0.165 0.000 1.989 96 L HA -0.223 4.117 4.340 -0.000 0.000 0.211 96 L C 2.280 179.248 176.870 0.163 0.000 1.071 96 L CA 1.298 56.213 54.840 0.125 0.000 0.749 96 L CB -0.529 41.549 42.059 0.033 0.000 0.890 96 L HN 0.257 nan 8.230 nan 0.000 0.431 97 L N -1.685 119.596 121.223 0.097 0.000 2.017 97 L HA -0.280 4.060 4.340 -0.000 0.000 0.208 97 L C 2.509 179.486 176.870 0.179 0.000 1.073 97 L CA 1.443 56.379 54.840 0.161 0.000 0.745 97 L CB -0.609 41.496 42.059 0.077 0.000 0.894 97 L HN 0.174 nan 8.230 nan 0.000 0.432 98 Y N 0.645 120.967 120.300 0.037 0.000 2.497 98 Y HA -0.102 4.448 4.550 -0.000 0.000 0.292 98 Y C 2.218 178.118 175.900 -0.000 0.000 1.137 98 Y CA 0.832 58.922 58.100 -0.017 0.000 1.285 98 Y CB -0.294 38.119 38.460 -0.078 0.000 0.991 98 Y HN 0.108 nan 8.280 nan 0.000 0.556 99 G N 0.006 108.891 108.800 0.143 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 1.313 176.219 174.900 0.010 0.000 1.141 99 G CA 0.693 45.860 45.100 0.112 0.000 0.763 99 G HN 0.338 nan 8.290 nan 0.000 0.554 100 K N 0.222 120.610 120.400 -0.021 0.000 2.675 100 K HA 0.210 4.530 4.320 -0.000 0.000 0.213 100 K C 1.760 178.250 176.600 -0.183 0.000 1.074 100 K CA -0.480 55.752 56.287 -0.092 0.000 1.172 100 K CB 0.644 33.018 32.500 -0.211 0.000 0.927 100 K HN 0.079 nan 8.250 nan 0.000 0.471 101 R N 0.529 120.757 120.500 -0.454 0.000 2.154 101 R HA -0.154 4.186 4.340 -0.000 0.000 0.248 101 R C 0.614 176.480 176.300 -0.723 0.000 1.155 101 R CA 1.822 57.432 56.100 -0.817 0.000 0.979 101 R CB -0.177 29.184 30.300 -1.564 0.000 0.869 101 R HN 0.136 nan 8.270 nan 0.000 0.452 102 F N -1.619 118.293 119.950 -0.063 0.000 2.641 102 F HA 0.322 4.849 4.527 -0.000 0.000 0.302 102 F C 0.001 175.853 175.800 0.087 0.000 1.098 102 F CA -0.229 57.769 58.000 -0.002 0.000 1.318 102 F CB 0.306 39.295 39.000 -0.020 0.000 1.035 102 F HN -0.047 nan 8.300 nan 0.000 0.551 103 F N 1.450 121.415 119.950 0.025 0.000 2.806 103 F HA 0.280 4.807 4.527 -0.000 0.000 0.394 103 F C -2.863 172.918 175.800 -0.031 0.000 1.352 103 F CA -2.050 55.955 58.000 0.009 0.000 1.122 103 F CB 0.373 39.356 39.000 -0.028 0.000 2.253 103 F HN -0.198 nan 8.300 nan 0.000 0.553 104 P HA -0.077 nan 4.420 nan 0.000 0.266 104 P C -1.089 176.314 177.300 0.173 0.000 1.193 104 P CA 0.578 63.761 63.100 0.138 0.000 0.770 104 P CB 0.355 32.142 31.700 0.144 0.000 0.836 105 Y N 0.837 121.218 120.300 0.135 0.000 2.480 105 Y HA 0.079 4.629 4.550 -0.000 0.000 0.341 105 Y C 0.928 176.948 175.900 0.201 0.000 1.031 105 Y CA 0.184 58.386 58.100 0.171 0.000 1.295 105 Y CB -0.039 38.475 38.460 0.090 0.000 1.162 105 Y HN 0.373 nan 8.280 nan 0.000 0.523 106 Y N 5.191 125.621 120.300 0.217 0.000 3.096 106 Y HA 0.350 4.900 4.550 -0.000 0.000 0.377 106 Y C -0.241 175.730 175.900 0.119 0.000 1.107 106 Y CA -0.885 57.206 58.100 -0.015 0.000 2.045 106 Y CB -0.842 37.370 38.460 -0.412 0.000 2.203 106 Y HN 0.294 nan 8.280 nan 0.000 0.408 107 V N -0.439 119.490 119.914 0.025 0.000 3.087 107 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 107 V C -1.264 174.858 176.094 0.047 0.000 1.187 107 V CA -1.187 61.108 62.300 -0.008 0.000 0.999 107 V CB 1.873 33.727 31.823 0.052 0.000 1.049 107 V HN 0.322 nan 8.190 nan 0.000 0.431 108 H N 2.019 121.043 119.070 -0.076 0.000 2.597 108 H HA 0.725 5.281 4.556 -0.000 0.000 0.303 108 H C -0.140 175.180 175.328 -0.014 0.000 1.057 108 H CA 0.572 56.604 56.048 -0.028 0.000 1.261 108 H CB 0.980 30.717 29.762 -0.042 0.000 1.397 108 H HN 1.185 nan 8.280 nan 0.000 0.461 109 T N 4.814 119.381 114.554 0.021 0.000 2.929 109 T HA 0.631 4.981 4.350 -0.000 0.000 0.284 109 T C -0.318 174.358 174.700 -0.040 0.000 1.014 109 T CA -0.716 61.309 62.100 -0.125 0.000 1.051 109 T CB 0.324 69.042 68.868 -0.251 0.000 1.028 109 T HN 0.560 nan 8.240 nan 0.000 0.485 110 I N 4.659 125.178 120.570 -0.084 0.000 2.610 110 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 110 I C -0.304 175.820 176.117 0.012 0.000 1.163 110 I CA -1.086 60.232 61.300 0.030 0.000 1.044 110 I CB 2.017 39.964 38.000 -0.089 0.000 1.251 110 I HN 0.744 nan 8.210 nan 0.000 0.424 111 I N 2.853 123.502 120.570 0.131 0.000 3.023 111 I HA 1.041 5.211 4.170 -0.000 0.000 0.312 111 I C -0.642 175.534 176.117 0.099 0.000 1.056 111 I CA -0.602 60.733 61.300 0.059 0.000 1.033 111 I CB 2.295 40.314 38.000 0.032 0.000 1.233 111 I HN 0.620 nan 8.210 nan 0.000 0.462 112 A N 1.371 124.231 122.820 0.066 0.000 2.594 112 A HA 0.868 5.188 4.320 -0.000 0.000 0.296 112 A C -0.515 177.094 177.584 0.041 0.000 1.056 112 A CA 0.160 52.220 52.037 0.039 0.000 0.693 112 A CB 1.071 20.070 19.000 -0.002 0.000 1.278 112 A HN 1.533 nan 8.150 nan 0.000 0.408 113 G N -0.432 108.381 108.800 0.023 0.000 2.586 113 G HA2 0.538 4.498 3.960 -0.000 0.000 0.105 113 G HA3 0.538 4.498 3.960 -0.000 0.000 0.105 113 G C -1.840 173.064 174.900 0.007 0.000 1.129 113 G CA -0.168 44.951 45.100 0.031 0.000 1.127 113 G HN 1.104 nan 8.290 nan 0.000 0.532 114 L N 1.691 122.930 121.223 0.026 0.000 2.381 114 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 114 L C -0.305 176.579 176.870 0.025 0.000 0.997 114 L CA -0.979 53.867 54.840 0.011 0.000 0.818 114 L CB 2.230 44.302 42.059 0.022 0.000 1.310 114 L HN 0.897 nan 8.230 nan 0.000 0.416 115 D N 0.154 120.558 120.400 0.008 0.000 2.403 115 D HA 0.038 4.678 4.640 -0.000 0.000 0.278 115 D C 0.223 176.539 176.300 0.027 0.000 1.230 115 D CA -0.279 53.737 54.000 0.027 0.000 1.062 115 D CB 0.510 41.317 40.800 0.013 0.000 1.119 115 D HN 0.495 nan 8.370 nan 0.000 0.557 116 E N -0.952 119.266 120.200 0.030 0.000 2.359 116 E HA 0.064 4.414 4.350 -0.000 0.000 0.187 116 E C -0.287 176.324 176.600 0.020 0.000 1.081 116 E CA 0.097 56.514 56.400 0.029 0.000 0.929 116 E CB -0.039 29.681 29.700 0.034 0.000 1.086 116 E HN 0.372 nan 8.360 nan 0.000 0.462 117 D N -0.653 119.753 120.400 0.011 0.000 2.516 117 D HA 0.083 4.723 4.640 -0.000 0.000 0.241 117 D C 1.107 177.407 176.300 0.001 0.000 1.246 117 D CA 0.353 54.356 54.000 0.005 0.000 0.808 117 D CB 1.493 42.291 40.800 -0.003 0.000 1.147 117 D HN 0.297 nan 8.370 nan 0.000 0.527 118 G N 1.750 110.552 108.800 0.004 0.000 2.176 118 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.253 118 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.253 118 G C 0.369 175.262 174.900 -0.011 0.000 0.979 118 G CA 0.001 45.104 45.100 0.005 0.000 0.641 118 G HN 0.051 nan 8.290 nan 0.000 0.530 119 K N 1.190 121.568 120.400 -0.037 0.000 2.144 119 K HA 0.565 4.885 4.320 -0.000 0.000 0.270 119 K C 1.165 177.699 176.600 -0.109 0.000 1.005 119 K CA 0.042 56.280 56.287 -0.081 0.000 0.932 119 K CB 0.719 33.159 32.500 -0.099 0.000 1.021 119 K HN 0.411 nan 8.250 nan 0.000 0.462 120 G N 0.124 108.814 108.800 -0.183 0.000 2.664 120 G HA2 0.401 4.361 3.960 -0.000 0.000 0.242 120 G HA3 0.401 4.361 3.960 -0.000 0.000 0.242 120 G C -0.797 173.981 174.900 -0.203 0.000 1.225 120 G CA -0.106 44.863 45.100 -0.218 0.000 0.849 120 G HN 0.610 nan 8.290 nan 0.000 0.581 121 A N -0.150 122.560 122.820 -0.183 0.000 2.532 121 A HA 0.598 4.918 4.320 -0.000 0.000 0.296 121 A C -0.921 176.531 177.584 -0.220 0.000 1.058 121 A CA -0.419 51.486 52.037 -0.221 0.000 0.729 121 A CB 1.429 20.329 19.000 -0.168 0.000 1.285 121 A HN 1.148 nan 8.150 nan 0.000 0.396 122 V N 1.422 121.141 119.914 -0.325 0.000 3.046 122 V HA 0.742 4.862 4.120 -0.000 0.000 0.316 122 V C -1.220 174.617 176.094 -0.428 0.000 1.104 122 V CA -0.538 61.620 62.300 -0.236 0.000 1.006 122 V CB 2.074 33.806 31.823 -0.152 0.000 1.058 122 V HN 0.841 nan 8.190 nan 0.000 0.440 123 Y N 0.712 121.000 120.300 -0.020 0.000 2.362 123 Y HA 0.464 5.014 4.550 -0.000 0.000 0.326 123 Y C 0.037 175.895 175.900 -0.070 0.000 1.083 123 Y CA -0.305 57.750 58.100 -0.075 0.000 1.073 123 Y CB 2.264 40.701 38.460 -0.037 0.000 1.211 123 Y HN 0.574 nan 8.280 nan 0.000 0.433 124 S N 3.440 119.149 115.700 0.013 0.000 2.565 124 S HA 0.791 5.261 4.470 -0.000 0.000 0.290 124 S C -1.267 173.305 174.600 -0.046 0.000 1.150 124 S CA -0.267 57.998 58.200 0.109 0.000 1.058 124 S CB 0.423 63.712 63.200 0.150 0.000 1.032 124 S HN 0.403 nan 8.310 nan 0.000 0.510 125 F N 1.625 121.718 119.950 0.238 0.000 2.563 125 F HA 0.404 4.931 4.527 -0.000 0.000 0.316 125 F C 0.407 176.319 175.800 0.187 0.000 1.076 125 F CA -0.990 57.123 58.000 0.189 0.000 0.921 125 F CB 1.440 40.491 39.000 0.085 0.000 1.209 125 F HN 0.500 nan 8.300 nan 0.000 0.462 126 D N 2.709 123.290 120.400 0.302 0.000 2.371 126 D HA 0.201 4.841 4.640 -0.000 0.000 0.242 126 D C -1.620 174.786 176.300 0.176 0.000 1.218 126 D CA -1.431 52.665 54.000 0.161 0.000 0.945 126 D CB 0.885 41.773 40.800 0.147 0.000 1.137 126 D HN 0.171 nan 8.370 nan 0.000 0.464 127 P HA 0.013 nan 4.420 nan 0.000 0.253 127 P C 0.469 177.849 177.300 0.133 0.000 1.260 127 P CA 0.434 63.600 63.100 0.111 0.000 0.800 127 P CB 0.138 31.871 31.700 0.056 0.000 1.162 128 V N -5.392 114.600 119.914 0.131 0.000 3.252 128 V HA 0.694 4.814 4.120 -0.000 0.000 0.320 128 V C 1.044 177.262 176.094 0.208 0.000 1.459 128 V CA 0.408 62.778 62.300 0.116 0.000 1.095 128 V CB -0.047 31.791 31.823 0.026 0.000 0.997 128 V HN 0.206 nan 8.190 nan 0.000 0.469 129 G N 0.422 109.367 108.800 0.242 0.000 2.255 129 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.196 129 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.196 129 G C 0.371 175.466 174.900 0.325 0.000 0.998 129 G CA 0.167 45.444 45.100 0.295 0.000 0.656 129 G HN 1.175 nan 8.290 nan 0.000 0.490 130 S N 1.324 117.175 115.700 0.252 0.000 2.466 130 S HA 0.554 5.024 4.470 -0.000 0.000 0.286 130 S C 0.142 174.853 174.600 0.185 0.000 1.221 130 S CA 0.080 58.392 58.200 0.186 0.000 1.091 130 S CB -0.279 62.980 63.200 0.098 0.000 0.956 130 S HN 1.356 nan 8.310 nan 0.000 0.501 131 Y N 2.069 122.293 120.300 -0.127 0.000 2.524 131 Y HA 0.903 5.453 4.550 -0.000 0.000 0.344 131 Y C -0.501 175.268 175.900 -0.219 0.000 1.012 131 Y CA -1.676 56.193 58.100 -0.385 0.000 1.068 131 Y CB 1.063 38.996 38.460 -0.879 0.000 1.249 131 Y HN 0.501 nan 8.280 nan 0.000 0.468 132 E N 0.933 121.004 120.200 -0.215 0.000 2.366 132 E HA 0.436 4.786 4.350 -0.000 0.000 0.278 132 E C -1.747 174.828 176.600 -0.043 0.000 0.923 132 E CA -0.954 55.331 56.400 -0.192 0.000 0.761 132 E CB 1.672 31.285 29.700 -0.145 0.000 1.231 132 E HN 0.665 nan 8.360 nan 0.000 0.443 133 R N 2.564 123.014 120.500 -0.083 0.000 2.248 133 R HA 0.199 4.539 4.340 -0.000 0.000 0.337 133 R C -0.579 175.572 176.300 -0.247 0.000 1.085 133 R CA 0.216 56.133 56.100 -0.305 0.000 0.934 133 R CB 0.189 30.318 30.300 -0.285 0.000 1.034 133 R HN 0.363 nan 8.270 nan 0.000 0.465 134 E N 2.406 122.461 120.200 -0.242 0.000 2.232 134 E HA 0.056 4.406 4.350 -0.000 0.000 0.265 134 E C -0.206 176.286 176.600 -0.179 0.000 1.001 134 E CA -0.630 55.676 56.400 -0.156 0.000 0.870 134 E CB 1.730 31.377 29.700 -0.090 0.000 1.175 134 E HN 0.618 nan 8.360 nan 0.000 0.407 135 Q N 0.586 120.311 119.800 -0.125 0.000 2.280 135 Q HA 0.094 4.434 4.340 -0.000 0.000 0.228 135 Q C -0.495 175.460 176.000 -0.075 0.000 0.857 135 Q CA 0.198 55.928 55.803 -0.122 0.000 0.939 135 Q CB 0.751 29.430 28.738 -0.097 0.000 1.114 135 Q HN 0.448 nan 8.270 nan 0.000 0.514 136 C N 1.142 120.410 119.300 -0.053 0.000 3.029 136 C HA 0.642 5.102 4.460 -0.000 0.000 0.396 136 C C -1.612 173.370 174.990 -0.013 0.000 1.072 136 C CA -0.622 58.381 59.018 -0.025 0.000 1.269 136 C CB 0.552 28.282 27.740 -0.017 0.000 1.684 136 C HN 0.495 nan 8.230 nan 0.000 0.510 137 R N 4.503 125.004 120.500 0.002 0.000 2.515 137 R HA 0.762 5.102 4.340 -0.000 0.000 0.291 137 R C -0.677 175.651 176.300 0.046 0.000 1.046 137 R CA 0.048 56.164 56.100 0.027 0.000 0.914 137 R CB 1.606 31.931 30.300 0.042 0.000 1.191 137 R HN 1.008 nan 8.270 nan 0.000 0.435 138 A N 2.586 125.437 122.820 0.052 0.000 2.290 138 A HA 0.754 5.074 4.320 -0.000 0.000 0.310 138 A C -0.293 177.346 177.584 0.093 0.000 1.202 138 A CA -0.194 51.870 52.037 0.046 0.000 0.837 138 A CB 1.314 20.322 19.000 0.014 0.000 1.139 138 A HN 0.831 nan 8.150 nan 0.000 0.509 139 G N -0.044 108.811 108.800 0.091 0.000 2.620 139 G HA2 0.823 4.783 3.960 -0.000 0.000 0.301 139 G HA3 0.823 4.783 3.960 -0.000 0.000 0.301 139 G C -0.129 174.837 174.900 0.110 0.000 1.347 139 G CA 0.069 45.309 45.100 0.233 0.000 0.971 139 G HN 2.143 nan 8.290 nan 0.000 0.488 140 G N -0.673 108.203 108.800 0.128 0.000 2.298 140 G HA2 0.456 4.416 3.960 -0.000 0.000 0.309 140 G HA3 0.456 4.416 3.960 -0.000 0.000 0.309 140 G C 0.988 175.887 174.900 -0.001 0.000 1.279 140 G CA 0.573 45.689 45.100 0.027 0.000 1.042 140 G HN 1.779 nan 8.290 nan 0.000 0.480 141 A N -0.669 122.124 122.820 -0.045 0.000 1.898 141 A HA 0.451 4.771 4.320 -0.000 0.000 0.216 141 A C 2.392 180.010 177.584 0.058 0.000 1.181 141 A CA 3.068 55.098 52.037 -0.011 0.000 0.620 141 A CB -0.637 18.284 19.000 -0.130 0.000 0.819 141 A HN 2.338 nan 8.150 nan 0.000 0.442 142 A N -1.085 121.681 122.820 -0.090 0.000 2.545 142 A HA 0.633 4.953 4.320 -0.000 0.000 0.277 142 A C 1.769 179.325 177.584 -0.046 0.000 1.301 142 A CA 0.879 52.920 52.037 0.007 0.000 0.935 142 A CB -0.607 18.342 19.000 -0.084 0.000 1.093 142 A HN 0.880 nan 8.150 nan 0.000 0.519 143 A N 0.604 123.401 122.820 -0.038 0.000 1.986 143 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 143 A C 2.324 179.899 177.584 -0.014 0.000 1.171 143 A CA 2.070 54.089 52.037 -0.029 0.000 0.640 143 A CB -0.704 18.302 19.000 0.010 0.000 0.811 143 A HN 1.195 nan 8.150 nan 0.000 0.451 144 S N -1.597 114.103 115.700 0.000 0.000 2.603 144 S HA 0.123 4.593 4.470 -0.000 0.000 0.229 144 S C 1.115 175.714 174.600 -0.001 0.000 0.972 144 S CA 1.019 59.220 58.200 0.002 0.000 0.935 144 S CB -0.218 62.984 63.200 0.004 0.000 0.769 144 S HN 0.252 nan 8.310 nan 0.000 0.536 145 L N -0.069 121.146 121.223 -0.014 0.000 2.701 145 L HA 0.547 4.887 4.340 -0.000 0.000 0.238 145 L C 1.575 178.420 176.870 -0.041 0.000 1.106 145 L CA 0.546 55.369 54.840 -0.028 0.000 0.898 145 L CB 0.119 42.156 42.059 -0.037 0.000 1.188 145 L HN 0.333 nan 8.230 nan 0.000 0.508 146 I N -2.074 118.473 120.570 -0.038 0.000 3.790 146 I HA -0.006 4.164 4.170 -0.000 0.000 0.305 146 I C 1.906 178.070 176.117 0.078 0.000 1.253 146 I CA 0.092 61.391 61.300 -0.002 0.000 1.355 146 I CB 0.061 38.011 38.000 -0.084 0.000 1.137 146 I HN 0.093 nan 8.210 nan 0.000 0.435 147 M N 0.941 120.564 119.600 0.039 0.000 2.175 147 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 147 M C -0.383 175.942 176.300 0.043 0.000 1.063 147 M CA 1.879 57.200 55.300 0.035 0.000 1.119 147 M CB -2.168 30.441 32.600 0.015 0.000 1.377 147 M HN 0.013 nan 8.290 nan 0.000 0.415 148 P HA -0.142 nan 4.420 nan 0.000 0.218 148 P C 1.579 178.933 177.300 0.090 0.000 1.149 148 P CA 1.047 64.183 63.100 0.058 0.000 0.817 148 P CB -0.251 31.485 31.700 0.060 0.000 0.785 149 F N -0.050 119.876 119.950 -0.039 0.000 2.128 149 F HA -0.097 4.430 4.527 -0.000 0.000 0.295 149 F C 1.774 177.537 175.800 -0.061 0.000 1.100 149 F CA 1.304 59.278 58.000 -0.044 0.000 1.260 149 F CB -0.878 38.097 39.000 -0.042 0.000 1.009 149 F HN -0.283 nan 8.300 nan 0.000 0.476 150 L N 0.439 121.635 121.223 -0.046 0.000 2.093 150 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 150 L C 2.115 178.860 176.870 -0.208 0.000 1.085 150 L CA 1.554 56.289 54.840 -0.175 0.000 0.755 150 L CB -1.436 40.597 42.059 -0.043 0.000 0.904 150 L HN 0.079 nan 8.230 nan 0.000 0.435 151 D N -0.308 120.021 120.400 -0.118 0.000 2.127 151 D HA -0.266 4.374 4.640 -0.000 0.000 0.190 151 D C 2.054 178.258 176.300 -0.160 0.000 1.000 151 D CA 1.648 55.584 54.000 -0.107 0.000 0.839 151 D CB -0.193 40.577 40.800 -0.050 0.000 0.955 151 D HN 0.419 nan 8.370 nan 0.000 0.446 152 N N -0.907 117.693 118.700 -0.167 0.000 2.025 152 N HA -0.182 4.558 4.740 -0.000 0.000 0.194 152 N C 1.730 177.055 175.510 -0.309 0.000 1.044 152 N CA 0.999 53.942 53.050 -0.179 0.000 0.851 152 N CB 0.178 38.575 38.487 -0.149 0.000 1.036 152 N HN 0.100 nan 8.380 nan 0.000 0.422 153 Q N 0.337 119.846 119.800 -0.485 0.000 1.984 153 Q HA -0.027 4.313 4.340 -0.000 0.000 0.196 153 Q C 2.409 177.969 176.000 -0.733 0.000 0.975 153 Q CA 0.916 56.368 55.803 -0.586 0.000 0.827 153 Q CB -0.741 27.569 28.738 -0.714 0.000 0.894 153 Q HN 0.275 nan 8.270 nan 0.000 0.438 154 V N 2.343 121.916 119.914 -0.567 0.000 2.490 154 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 154 V C 1.391 177.095 176.094 -0.649 0.000 1.061 154 V CA 1.537 63.500 62.300 -0.561 0.000 1.064 154 V CB -0.329 31.308 31.823 -0.311 0.000 0.670 154 V HN 0.366 nan 8.190 nan 0.000 0.461 155 N N -0.951 117.448 118.700 -0.501 0.000 2.187 155 N HA 0.156 4.896 4.740 -0.000 0.000 0.212 155 N C -0.204 175.195 175.510 -0.184 0.000 1.152 155 N CA -0.125 52.740 53.050 -0.309 0.000 0.872 155 N CB 0.635 39.037 38.487 -0.141 0.000 1.025 155 N HN 0.384 nan 8.380 nan 0.000 0.514 156 F N 1.176 121.044 119.950 -0.137 0.000 2.773 156 F HA -0.282 4.245 4.527 -0.000 0.000 0.251 156 F C 0.308 176.043 175.800 -0.109 0.000 1.020 156 F CA 0.552 58.478 58.000 -0.124 0.000 0.924 156 F CB -1.829 37.096 39.000 -0.125 0.000 0.919 156 F HN -0.181 nan 8.300 nan 0.000 0.846 157 K N 0.521 120.928 120.400 0.013 0.000 2.143 157 K HA 0.442 4.762 4.320 -0.000 0.000 0.272 157 K C 0.836 177.458 176.600 0.037 0.000 1.001 157 K CA -0.559 55.734 56.287 0.009 0.000 0.915 157 K CB 0.879 33.370 32.500 -0.014 0.000 1.047 157 K HN 0.383 nan 8.250 nan 0.000 0.458 158 N N 0.782 119.517 118.700 0.059 0.000 2.782 158 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 158 N C -1.115 174.510 175.510 0.192 0.000 1.101 158 N CA 0.818 53.953 53.050 0.143 0.000 0.764 158 N CB -0.798 37.750 38.487 0.100 0.000 1.122 158 N HN 0.559 nan 8.380 nan 0.000 0.561 159 Q N -0.078 119.789 119.800 0.112 0.000 2.316 159 Q HA 0.540 4.880 4.340 -0.000 0.000 0.264 159 Q C -1.082 174.933 176.000 0.025 0.000 0.987 159 Q CA -0.484 55.390 55.803 0.119 0.000 0.852 159 Q CB 1.280 30.069 28.738 0.085 0.000 1.287 159 Q HN 0.194 nan 8.270 nan 0.000 0.448 160 Y N 0.087 120.378 120.300 -0.015 0.000 2.602 160 Y HA 0.224 4.773 4.550 -0.000 0.000 0.342 160 Y C 0.089 175.964 175.900 -0.042 0.000 1.029 160 Y CA -1.073 57.010 58.100 -0.028 0.000 1.080 160 Y CB 1.406 39.855 38.460 -0.019 0.000 1.284 160 Y HN 0.420 nan 8.280 nan 0.000 0.485 161 E N 3.037 123.300 120.200 0.104 0.000 2.265 161 E HA 0.191 4.540 4.350 -0.000 0.000 0.272 161 E C -2.405 174.227 176.600 0.053 0.000 1.067 161 E CA -1.739 54.681 56.400 0.034 0.000 0.900 161 E CB 0.400 30.103 29.700 0.004 0.000 1.017 161 E HN 0.283 nan 8.360 nan 0.000 0.431 162 P HA -0.071 nan 4.420 nan 0.000 0.269 162 P C 0.582 177.890 177.300 0.014 0.000 1.205 162 P CA 0.584 63.697 63.100 0.021 0.000 0.780 162 P CB 0.432 32.137 31.700 0.009 0.000 0.858 163 G N 0.965 109.769 108.800 0.007 0.000 2.321 163 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.287 163 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.287 163 G C 0.505 175.408 174.900 0.006 0.000 1.018 163 G CA 0.843 45.944 45.100 0.002 0.000 0.855 163 G HN 0.792 nan 8.290 nan 0.000 0.507 164 T N -4.048 110.514 114.554 0.014 0.000 3.186 164 T HA 0.340 4.690 4.350 -0.000 0.000 0.292 164 T C 0.516 175.227 174.700 0.018 0.000 0.915 164 T CA 0.966 63.079 62.100 0.021 0.000 0.902 164 T CB 0.024 68.915 68.868 0.038 0.000 1.192 164 T HN 1.045 nan 8.240 nan 0.000 0.563 165 N N 0.165 118.861 118.700 -0.007 0.000 4.307 165 N HA -0.197 4.543 4.740 -0.000 0.000 0.264 165 N C 0.715 176.163 175.510 -0.103 0.000 0.892 165 N CA 0.636 53.651 53.050 -0.059 0.000 0.997 165 N CB -1.222 37.232 38.487 -0.055 0.000 0.808 165 N HN 0.520 nan 8.380 nan 0.000 0.600 166 G N -0.080 108.581 108.800 -0.232 0.000 3.352 166 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.236 166 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.236 166 G C 0.844 175.750 174.900 0.009 0.000 1.324 166 G CA 0.280 45.095 45.100 -0.474 0.000 1.404 166 G HN 0.326 nan 8.290 nan 0.000 0.542 167 K N -0.571 119.912 120.400 0.139 0.000 2.313 167 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 167 K C 0.396 177.103 176.600 0.178 0.000 1.061 167 K CA 0.294 56.673 56.287 0.154 0.000 0.980 167 K CB 0.982 33.522 32.500 0.067 0.000 0.888 167 K HN 0.186 nan 8.250 nan 0.000 0.502 168 V N 3.553 123.591 119.914 0.206 0.000 2.407 168 V HA 0.222 4.342 4.120 -0.000 0.000 0.291 168 V C -0.089 175.971 176.094 -0.057 0.000 1.018 168 V CA -1.043 61.294 62.300 0.063 0.000 0.842 168 V CB 1.794 33.632 31.823 0.024 0.000 0.996 168 V HN 0.017 nan 8.190 nan 0.000 0.426 169 K N 3.448 123.705 120.400 -0.239 0.000 2.326 169 K HA 0.216 4.536 4.320 -0.000 0.000 0.275 169 K C 0.189 176.625 176.600 -0.274 0.000 1.018 169 K CA -0.444 55.569 56.287 -0.455 0.000 0.962 169 K CB 1.155 33.420 32.500 -0.392 0.000 0.953 169 K HN 0.575 nan 8.250 nan 0.000 0.475 170 K N 4.887 125.115 120.400 -0.287 0.000 2.447 170 K HA 0.054 4.374 4.320 -0.000 0.000 0.281 170 K C -2.023 174.366 176.600 -0.352 0.000 1.031 170 K CA -1.110 55.001 56.287 -0.294 0.000 1.019 170 K CB 0.379 32.686 32.500 -0.321 0.000 0.918 170 K HN 0.300 nan 8.250 nan 0.000 0.476 171 P HA 0.049 nan 4.420 nan 0.000 0.271 171 P C -1.022 176.049 177.300 -0.381 0.000 1.216 171 P CA -0.466 62.477 63.100 -0.261 0.000 0.776 171 P CB 0.506 32.101 31.700 -0.175 0.000 0.881 172 L N 1.935 123.097 121.223 -0.102 0.000 2.292 172 L HA 0.638 4.978 4.340 -0.000 0.000 0.284 172 L C 0.489 177.429 176.870 0.116 0.000 1.065 172 L CA -0.090 54.852 54.840 0.170 0.000 0.806 172 L CB -0.178 42.056 42.059 0.292 0.000 1.175 172 L HN 0.266 nan 8.230 nan 0.000 0.431 173 K N 1.550 122.051 120.400 0.168 0.000 2.306 173 K HA 0.471 4.791 4.320 -0.000 0.000 0.236 173 K C -1.723 174.928 176.600 0.085 0.000 1.013 173 K CA -0.869 55.483 56.287 0.108 0.000 0.857 173 K CB 1.720 34.259 32.500 0.064 0.000 1.214 173 K HN 0.569 nan 8.250 nan 0.000 0.449 174 Y N 1.222 121.578 120.300 0.093 0.000 2.352 174 Y HA 0.297 4.847 4.550 -0.000 0.000 0.339 174 Y C -0.294 175.668 175.900 0.103 0.000 0.992 174 Y CA -0.784 57.368 58.100 0.087 0.000 1.100 174 Y CB 0.939 39.436 38.460 0.062 0.000 1.192 174 Y HN 0.332 nan 8.280 nan 0.000 0.458 175 L N 4.174 125.397 121.223 -0.001 0.000 2.490 175 L HA 0.135 4.475 4.340 -0.000 0.000 0.274 175 L C 0.578 177.640 176.870 0.320 0.000 1.201 175 L CA 0.181 55.094 54.840 0.121 0.000 0.869 175 L CB -0.077 41.977 42.059 -0.009 0.000 1.123 175 L HN 0.637 nan 8.230 nan 0.000 0.484 176 S N 1.572 117.363 115.700 0.151 0.000 2.565 176 S HA 0.172 4.642 4.470 -0.000 0.000 0.276 176 S C 1.231 175.791 174.600 -0.067 0.000 1.326 176 S CA -0.376 57.846 58.200 0.036 0.000 1.045 176 S CB 1.413 64.604 63.200 -0.015 0.000 0.918 176 S HN 0.594 nan 8.310 nan 0.000 0.505 177 V N 2.129 121.739 119.914 -0.508 0.000 2.428 177 V HA -0.284 3.836 4.120 -0.000 0.000 0.255 177 V C 2.156 178.157 176.094 -0.155 0.000 1.080 177 V CA 2.761 64.716 62.300 -0.576 0.000 1.083 177 V CB -1.027 30.247 31.823 -0.915 0.000 0.665 177 V HN 0.984 nan 8.190 nan 0.000 0.461 178 E N -0.031 120.094 120.200 -0.126 0.000 2.038 178 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 178 E C 2.211 178.797 176.600 -0.022 0.000 1.000 178 E CA 1.773 58.139 56.400 -0.057 0.000 0.803 178 E CB -0.358 29.315 29.700 -0.045 0.000 0.750 178 E HN 0.709 nan 8.360 nan 0.000 0.448 179 E N -0.131 120.065 120.200 -0.006 0.000 2.077 179 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 179 E C 1.958 178.569 176.600 0.018 0.000 0.989 179 E CA 0.735 57.138 56.400 0.004 0.000 0.800 179 E CB -0.162 29.543 29.700 0.007 0.000 0.746 179 E HN 0.076 nan 8.360 nan 0.000 0.452 180 V N 0.778 120.731 119.914 0.065 0.000 2.332 180 V HA -0.261 3.858 4.120 -0.000 0.000 0.248 180 V C 2.264 178.394 176.094 0.060 0.000 1.055 180 V CA 1.820 64.178 62.300 0.098 0.000 1.038 180 V CB -0.455 31.515 31.823 0.246 0.000 0.651 180 V HN 0.333 nan 8.190 nan 0.000 0.450 181 I N -0.681 119.908 120.570 0.033 0.000 2.614 181 I HA -0.190 3.980 4.170 -0.000 0.000 0.258 181 I C 2.372 178.442 176.117 -0.078 0.000 1.189 181 I CA 1.270 62.556 61.300 -0.023 0.000 1.462 181 I CB -0.348 37.636 38.000 -0.028 0.000 1.092 181 I HN 0.301 nan 8.210 nan 0.000 0.442 182 K N 0.699 121.071 120.400 -0.046 0.000 2.116 182 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 182 K C 2.072 178.672 176.600 0.000 0.000 1.052 182 K CA 0.848 57.104 56.287 -0.051 0.000 0.952 182 K CB 0.059 32.543 32.500 -0.027 0.000 0.729 182 K HN 0.210 nan 8.250 nan 0.000 0.446 183 L N 0.515 121.757 121.223 0.032 0.000 1.976 183 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 183 L C 2.252 179.210 176.870 0.147 0.000 1.071 183 L CA 1.200 56.101 54.840 0.101 0.000 0.746 183 L CB -0.549 41.537 42.059 0.043 0.000 0.890 183 L HN 0.003 nan 8.230 nan 0.000 0.432 184 V N -0.050 119.922 119.914 0.096 0.000 2.317 184 V HA -0.360 3.760 4.120 -0.000 0.000 0.251 184 V C 2.628 178.782 176.094 0.099 0.000 1.065 184 V CA 1.953 64.324 62.300 0.119 0.000 1.049 184 V CB -0.702 31.137 31.823 0.025 0.000 0.651 184 V HN 0.431 nan 8.190 nan 0.000 0.450 185 R N -0.495 119.979 120.500 -0.044 0.000 2.075 185 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 185 R C 2.149 178.444 176.300 -0.008 0.000 1.126 185 R CA 1.569 57.604 56.100 -0.109 0.000 0.963 185 R CB -0.423 29.707 30.300 -0.284 0.000 0.858 185 R HN 0.561 nan 8.270 nan 0.000 0.435 186 D N 0.175 120.581 120.400 0.010 0.000 2.144 186 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 186 D C 1.876 178.115 176.300 -0.102 0.000 0.984 186 D CA 1.248 55.235 54.000 -0.022 0.000 0.834 186 D CB 0.012 40.835 40.800 0.038 0.000 0.955 186 D HN 0.083 nan 8.370 nan 0.000 0.465 187 S N 0.417 116.100 115.700 -0.029 0.000 2.359 187 S HA -0.149 4.321 4.470 -0.000 0.000 0.224 187 S C 1.809 176.343 174.600 -0.110 0.000 1.035 187 S CA 0.803 58.920 58.200 -0.139 0.000 1.018 187 S CB -0.394 62.864 63.200 0.097 0.000 0.876 187 S HN 0.202 nan 8.310 nan 0.000 0.448 188 F N 2.236 122.118 119.950 -0.114 0.000 2.234 188 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 188 F C 2.850 178.591 175.800 -0.099 0.000 1.087 188 F CA 1.307 59.247 58.000 -0.099 0.000 1.340 188 F CB -1.235 37.712 39.000 -0.088 0.000 1.031 188 F HN 0.289 nan 8.300 nan 0.000 0.500 189 T N -3.240 111.347 114.554 0.056 0.000 2.737 189 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 189 T C 2.216 176.885 174.700 -0.052 0.000 1.038 189 T CA 1.367 63.467 62.100 -0.000 0.000 1.144 189 T CB -0.901 67.956 68.868 -0.019 0.000 0.866 189 T HN 0.124 nan 8.240 nan 0.000 0.434 190 S N 2.569 118.200 115.700 -0.115 0.000 2.359 190 S HA -0.095 4.375 4.470 -0.000 0.000 0.222 190 S C 2.689 177.222 174.600 -0.113 0.000 1.038 190 S CA 1.302 59.415 58.200 -0.145 0.000 1.051 190 S CB -1.151 61.891 63.200 -0.264 0.000 0.944 190 S HN 0.764 nan 8.310 nan 0.000 0.433 191 A N 1.339 124.071 122.820 -0.147 0.000 1.927 191 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 191 A C 2.328 179.882 177.584 -0.050 0.000 1.185 191 A CA 2.299 54.260 52.037 -0.127 0.000 0.639 191 A CB -1.495 17.350 19.000 -0.258 0.000 0.820 191 A HN 0.528 nan 8.150 nan 0.000 0.451 192 T N -0.229 114.302 114.554 -0.039 0.000 2.867 192 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 192 T C 1.757 176.468 174.700 0.019 0.000 1.057 192 T CA 1.340 63.442 62.100 0.004 0.000 1.136 192 T CB -0.186 68.693 68.868 0.019 0.000 0.874 192 T HN 0.483 nan 8.240 nan 0.000 0.466 193 E N 1.287 121.486 120.200 -0.001 0.000 2.051 193 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 193 E C 2.118 178.725 176.600 0.011 0.000 0.991 193 E CA 0.951 57.351 56.400 0.001 0.000 0.799 193 E CB -0.041 29.648 29.700 -0.019 0.000 0.748 193 E HN 0.277 nan 8.360 nan 0.000 0.449 194 R N -0.255 120.252 120.500 0.012 0.000 2.362 194 R HA 0.158 4.498 4.340 -0.000 0.000 0.227 194 R C 0.122 176.453 176.300 0.053 0.000 0.905 194 R CA 0.034 56.143 56.100 0.016 0.000 1.067 194 R CB 0.025 30.318 30.300 -0.011 0.000 1.078 194 R HN 0.252 nan 8.270 nan 0.000 0.516 195 H N 0.375 119.430 119.070 -0.025 0.000 2.744 195 H HA 0.203 4.759 4.556 -0.000 0.000 0.339 195 H C 1.417 176.747 175.328 0.004 0.000 1.004 195 H CA -0.382 55.657 56.048 -0.016 0.000 1.257 195 H CB 1.241 30.979 29.762 -0.041 0.000 1.552 195 H HN -0.000 nan 8.280 nan 0.000 0.522 196 I N 1.086 121.842 120.570 0.311 0.000 3.176 196 I HA -0.061 4.109 4.170 -0.000 0.000 0.275 196 I C 0.502 176.747 176.117 0.213 0.000 1.298 196 I CA 0.875 62.308 61.300 0.222 0.000 1.445 196 I CB 0.034 38.147 38.000 0.187 0.000 1.075 196 I HN 0.582 nan 8.210 nan 0.000 0.482 197 Q N 0.918 120.878 119.800 0.266 0.000 2.282 197 Q HA 0.329 4.669 4.340 -0.000 0.000 0.206 197 Q C -0.234 175.702 176.000 -0.107 0.000 0.878 197 Q CA -0.055 55.768 55.803 0.034 0.000 0.944 197 Q CB 1.415 30.159 28.738 0.010 0.000 1.100 197 Q HN 0.383 nan 8.270 nan 0.000 0.509 198 V N 0.229 120.076 119.914 -0.112 0.000 2.487 198 V HA 0.818 4.938 4.120 -0.000 0.000 0.298 198 V C 0.219 176.314 176.094 0.001 0.000 1.028 198 V CA -0.310 61.932 62.300 -0.098 0.000 0.860 198 V CB 1.544 33.247 31.823 -0.201 0.000 0.991 198 V HN 0.377 nan 8.190 nan 0.000 0.427 199 G N 2.651 111.471 108.800 0.034 0.000 2.327 199 G HA2 0.434 4.394 3.960 -0.000 0.000 0.291 199 G HA3 0.434 4.394 3.960 -0.000 0.000 0.291 199 G C -0.623 174.322 174.900 0.075 0.000 1.290 199 G CA 0.310 45.444 45.100 0.057 0.000 0.857 199 G HN 0.546 nan 8.290 nan 0.000 0.520 200 D N -1.570 118.880 120.400 0.083 0.000 3.507 200 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 200 D C 0.831 177.216 176.300 0.142 0.000 1.223 200 D CA 3.135 57.205 54.000 0.116 0.000 2.248 200 D CB -1.310 39.567 40.800 0.128 0.000 1.247 200 D HN 1.919 nan 8.370 nan 0.000 0.475 201 G N -0.137 108.726 108.800 0.106 0.000 2.601 201 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 201 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 201 G C -2.215 172.601 174.900 -0.140 0.000 1.456 201 G CA -0.263 44.837 45.100 0.000 0.000 0.804 201 G HN 0.312 nan 8.290 nan 0.000 0.499 202 L N 0.256 121.202 121.223 -0.461 0.000 2.441 202 L HA 0.735 5.075 4.340 -0.000 0.000 0.270 202 L C -0.462 176.190 176.870 -0.363 0.000 0.973 202 L CA -0.657 53.960 54.840 -0.371 0.000 0.842 202 L CB 1.854 43.671 42.059 -0.404 0.000 1.239 202 L HN 0.655 nan 8.230 nan 0.000 0.406 203 E N 5.261 125.379 120.200 -0.137 0.000 2.166 203 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 203 E C -1.366 175.205 176.600 -0.049 0.000 0.941 203 E CA -0.626 55.796 56.400 0.036 0.000 0.784 203 E CB 1.300 31.103 29.700 0.171 0.000 1.115 203 E HN 0.712 nan 8.360 nan 0.000 0.399 204 I N 4.630 125.205 120.570 0.008 0.000 2.465 204 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 204 I C -1.146 174.988 176.117 0.027 0.000 1.014 204 I CA -1.066 60.228 61.300 -0.009 0.000 1.093 204 I CB 1.436 39.447 38.000 0.019 0.000 1.267 204 I HN 0.383 nan 8.210 nan 0.000 0.431 205 L N 7.183 128.414 121.223 0.013 0.000 2.305 205 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 205 L C -0.528 176.373 176.870 0.051 0.000 1.013 205 L CA -0.271 54.588 54.840 0.032 0.000 0.819 205 L CB 1.351 43.421 42.059 0.019 0.000 1.227 205 L HN 0.362 nan 8.230 nan 0.000 0.417 206 I N 4.207 124.818 120.570 0.068 0.000 2.321 206 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 206 I C -0.192 175.983 176.117 0.097 0.000 0.998 206 I CA -0.450 60.910 61.300 0.099 0.000 1.227 206 I CB 1.573 39.629 38.000 0.093 0.000 1.368 206 I HN 0.116 nan 8.210 nan 0.000 0.466 207 V N 5.910 125.893 119.914 0.116 0.000 2.394 207 V HA 0.712 4.832 4.120 -0.000 0.000 0.282 207 V C 0.258 176.429 176.094 0.128 0.000 1.031 207 V CA -0.300 62.059 62.300 0.098 0.000 0.881 207 V CB 1.178 33.044 31.823 0.073 0.000 0.982 207 V HN 0.943 nan 8.190 nan 0.000 0.451 208 T N 0.790 115.403 114.554 0.098 0.000 2.812 208 T HA 0.429 4.779 4.350 -0.000 0.000 0.294 208 T C 0.078 174.817 174.700 0.066 0.000 1.159 208 T CA -1.042 61.117 62.100 0.098 0.000 1.008 208 T CB 1.718 70.632 68.868 0.077 0.000 1.289 208 T HN 0.669 nan 8.240 nan 0.000 0.514 209 K N 0.132 120.567 120.400 0.057 0.000 3.077 209 K HA 0.145 4.465 4.320 -0.000 0.000 0.269 209 K C -0.372 176.248 176.600 0.034 0.000 0.973 209 K CA 0.271 56.584 56.287 0.043 0.000 1.162 209 K CB -0.393 32.130 32.500 0.038 0.000 1.079 209 K HN 0.520 nan 8.250 nan 0.000 0.456 210 D N -0.401 120.019 120.400 0.034 0.000 2.453 210 D HA 0.108 4.748 4.640 -0.000 0.000 0.256 210 D C 0.544 176.860 176.300 0.027 0.000 1.152 210 D CA 0.548 54.563 54.000 0.026 0.000 0.818 210 D CB 1.416 42.228 40.800 0.020 0.000 1.259 210 D HN 0.500 nan 8.370 nan 0.000 0.531 211 G N 0.537 109.358 108.800 0.035 0.000 2.278 211 G HA2 0.003 3.963 3.960 -0.000 0.000 0.265 211 G HA3 0.003 3.963 3.960 -0.000 0.000 0.265 211 G C -1.605 173.321 174.900 0.044 0.000 1.329 211 G CA -0.553 44.569 45.100 0.037 0.000 1.017 211 G HN -0.010 nan 8.290 nan 0.000 0.472 212 V N 1.093 121.033 119.914 0.044 0.000 2.459 212 V HA 0.756 4.875 4.120 -0.000 0.000 0.295 212 V C 0.519 176.639 176.094 0.044 0.000 1.029 212 V CA -0.489 61.840 62.300 0.049 0.000 0.874 212 V CB 1.467 33.322 31.823 0.054 0.000 0.985 212 V HN 0.926 nan 8.190 nan 0.000 0.438 213 R N 4.538 125.065 120.500 0.045 0.000 2.668 213 R HA 0.692 5.032 4.340 -0.000 0.000 0.279 213 R C -0.875 175.453 176.300 0.046 0.000 0.976 213 R CA -0.741 55.383 56.100 0.040 0.000 0.978 213 R CB 1.463 31.784 30.300 0.034 0.000 1.133 213 R HN 0.771 nan 8.270 nan 0.000 0.484 214 K N 2.545 122.972 120.400 0.044 0.000 2.378 214 K HA 0.428 4.748 4.320 -0.000 0.000 0.252 214 K C -1.225 175.405 176.600 0.049 0.000 0.931 214 K CA -0.886 55.433 56.287 0.054 0.000 0.794 214 K CB 2.630 35.168 32.500 0.063 0.000 1.181 214 K HN 0.602 nan 8.250 nan 0.000 0.425 215 E N 1.624 121.862 120.200 0.063 0.000 2.340 215 E HA 0.478 4.828 4.350 -0.000 0.000 0.273 215 E C -1.779 174.836 176.600 0.026 0.000 0.891 215 E CA -0.868 55.543 56.400 0.018 0.000 0.757 215 E CB 2.343 32.096 29.700 0.088 0.000 1.231 215 E HN 0.487 nan 8.360 nan 0.000 0.439 216 F N 1.641 121.367 119.950 -0.374 0.000 2.603 216 F HA 0.602 5.129 4.527 -0.000 0.000 0.317 216 F C -1.776 173.579 175.800 -0.742 0.000 1.066 216 F CA -0.465 57.349 58.000 -0.309 0.000 0.941 216 F CB 1.383 40.294 39.000 -0.149 0.000 1.291 216 F HN 0.416 nan 8.300 nan 0.000 0.472 217 Y N 1.981 121.799 120.300 -0.803 0.000 2.442 217 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 217 Y C -0.683 174.809 175.900 -0.679 0.000 1.100 217 Y CA -1.085 56.752 58.100 -0.438 0.000 1.034 217 Y CB 1.648 39.945 38.460 -0.271 0.000 1.285 217 Y HN 0.480 nan 8.280 nan 0.000 0.440 218 E N 3.610 123.763 120.200 -0.078 0.000 2.354 218 E HA 0.425 4.775 4.350 -0.000 0.000 0.269 218 E C -0.781 175.821 176.600 0.005 0.000 1.036 218 E CA -0.245 56.164 56.400 0.016 0.000 0.876 218 E CB 1.107 30.920 29.700 0.189 0.000 1.009 218 E HN 0.473 nan 8.360 nan 0.000 0.416 219 L N 2.101 123.332 121.223 0.013 0.000 2.298 219 L HA 0.413 4.753 4.340 -0.000 0.000 0.268 219 L C 0.189 177.092 176.870 0.056 0.000 1.010 219 L CA -1.048 53.811 54.840 0.031 0.000 0.812 219 L CB 1.091 43.171 42.059 0.035 0.000 1.331 219 L HN 0.314 nan 8.230 nan 0.000 0.450 220 K N 0.616 121.045 120.400 0.049 0.000 2.350 220 K HA 0.169 4.489 4.320 -0.000 0.000 0.279 220 K C -0.201 176.433 176.600 0.057 0.000 1.027 220 K CA -0.079 56.238 56.287 0.050 0.000 0.969 220 K CB 0.569 33.092 32.500 0.038 0.000 0.954 220 K HN 0.367 nan 8.250 nan 0.000 0.474 221 R N 2.465 123.001 120.500 0.060 0.000 4.031 221 R HA 0.008 4.348 4.340 -0.000 0.000 0.269 221 R C -0.334 175.999 176.300 0.056 0.000 1.668 221 R CA -0.395 55.744 56.100 0.064 0.000 1.432 221 R CB -0.749 29.591 30.300 0.067 0.000 1.374 221 R HN 0.717 nan 8.270 nan 0.000 0.681 222 D N 0.000 120.432 120.400 0.053 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 0.049 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