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 1hg0_1_B DATA FIRST_RESID 1 DATA SEQUENCE ADKLPNIVIL ATGGTIAGSA ATGTQTTGYK AGALGVDTLI NAVPEVKKLA DATA SEQUENCE NVKGEQFSNM ASENMTGDVV LKLSQRVNEL LARDDVDGVV ITHGTDTVEE DATA SEQUENCE SAYFLHLTVK SDKPVVFVAA MRPATAISAD GPMNLLEAVR VAGDKQSRGR DATA SEQUENCE GVMVVINDRI GSARYITKTN ASTLDTFRAN EEGYLGVIIG NRIYYQNRID DATA SEQUENCE KLHTTRSVFD VRGLTSLPKV DILYGYQDDP EYLYDAAIQH GVKGIVYAGM DATA SEQUENCE GAGSVSVRGI AGMRKALEKG VVVMRSTRTG NGIVPPDEEL PGLVSDSLNP DATA SEQUENCE AHARILLMLA LTRTSDPKVI QEYFHTY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 2 D N 1.215 121.614 120.400 -0.002 0.000 2.441 2 D HA 0.330 4.972 4.640 0.003 0.000 0.243 2 D C 0.497 176.796 176.300 -0.002 0.000 1.257 2 D CA 0.835 54.834 54.000 -0.001 0.000 1.027 2 D CB -0.289 40.510 40.800 -0.001 0.000 1.084 2 D HN 0.623 nan 8.370 nan 0.000 0.514 3 K N 0.813 121.211 120.400 -0.002 0.000 1.731 3 K HA 0.173 4.495 4.320 0.003 0.000 0.306 3 K C -0.339 176.259 176.600 -0.003 0.000 0.908 3 K CA -0.844 55.441 56.287 -0.003 0.000 0.436 3 K CB 0.139 32.638 32.500 -0.003 0.000 3.321 3 K HN -0.080 nan 8.250 nan 0.000 1.185 4 L N 4.145 125.366 121.223 -0.003 0.000 2.653 4 L HA 0.078 4.420 4.340 0.003 0.000 0.288 4 L C -1.991 174.878 176.870 -0.003 0.000 1.243 4 L CA -0.514 54.324 54.840 -0.003 0.000 0.906 4 L CB -0.729 41.328 42.059 -0.004 0.000 1.154 4 L HN 0.476 nan 8.230 nan 0.000 0.498 5 P HA 0.178 nan 4.420 nan 0.000 0.278 5 P C -1.001 176.297 177.300 -0.003 0.000 1.258 5 P CA -0.681 62.418 63.100 -0.002 0.000 0.811 5 P CB 0.780 32.480 31.700 -0.000 0.000 1.063 6 N N 0.955 119.653 118.700 -0.004 0.000 2.426 6 N HA 0.327 5.069 4.740 0.003 0.000 0.257 6 N C -0.521 174.984 175.510 -0.008 0.000 1.002 6 N CA -0.215 52.832 53.050 -0.005 0.000 0.942 6 N CB 0.141 38.626 38.487 -0.004 0.000 1.112 6 N HN 0.252 nan 8.380 nan 0.000 0.499 7 I N 2.290 122.854 120.570 -0.010 0.000 2.509 7 I HA 0.392 4.564 4.170 0.003 0.000 0.293 7 I C -0.245 175.861 176.117 -0.018 0.000 1.020 7 I CA -0.908 60.383 61.300 -0.015 0.000 1.088 7 I CB 1.625 39.615 38.000 -0.016 0.000 1.267 7 I HN 0.072 nan 8.210 nan 0.000 0.430 8 V N 6.776 126.675 119.914 -0.025 0.000 2.435 8 V HA 0.451 4.573 4.120 0.003 0.000 0.290 8 V C 0.218 176.288 176.094 -0.041 0.000 1.030 8 V CA -0.541 61.743 62.300 -0.026 0.000 0.881 8 V CB 2.159 33.967 31.823 -0.025 0.000 0.983 8 V HN 0.432 nan 8.190 nan 0.000 0.445 9 I N 5.856 126.406 120.570 -0.035 0.000 2.330 9 I HA 0.349 4.521 4.170 0.003 0.000 0.286 9 I C -0.431 175.662 176.117 -0.040 0.000 1.025 9 I CA -0.248 61.025 61.300 -0.045 0.000 1.197 9 I CB 1.172 39.153 38.000 -0.032 0.000 1.358 9 I HN 0.368 nan 8.210 nan 0.000 0.467 10 L N 6.468 127.648 121.223 -0.071 0.000 2.261 10 L HA 0.507 4.849 4.340 0.003 0.000 0.289 10 L C 0.458 177.306 176.870 -0.037 0.000 1.059 10 L CA -0.324 54.484 54.840 -0.052 0.000 0.816 10 L CB 1.168 43.150 42.059 -0.129 0.000 1.191 10 L HN 0.635 nan 8.230 nan 0.000 0.431 11 A N 1.965 124.803 122.820 0.030 0.000 2.289 11 A HA 0.512 4.834 4.320 0.003 0.000 0.298 11 A C 0.770 178.421 177.584 0.111 0.000 1.208 11 A CA -0.142 51.921 52.037 0.044 0.000 0.845 11 A CB 0.660 19.682 19.000 0.036 0.000 1.125 11 A HN 0.807 nan 8.150 nan 0.000 0.517 12 T N -0.628 113.982 114.554 0.092 0.000 2.959 12 T HA 0.540 4.892 4.350 0.003 0.000 0.254 12 T C 0.956 175.682 174.700 0.043 0.000 1.003 12 T CA 1.036 63.221 62.100 0.141 0.000 0.950 12 T CB -0.048 68.897 68.868 0.127 0.000 1.090 12 T HN 2.409 nan 8.240 nan 0.000 0.503 13 G N -0.027 108.782 108.800 0.015 0.000 2.265 13 G HA2 0.456 4.418 3.960 0.003 0.000 0.246 13 G HA3 0.456 4.418 3.960 0.003 0.000 0.246 13 G C 0.057 174.953 174.900 -0.007 0.000 1.299 13 G CA -0.087 45.012 45.100 -0.001 0.000 1.117 13 G HN 1.877 nan 8.290 nan 0.000 0.485 14 G N -3.024 105.778 108.800 0.002 0.000 2.662 14 G HA2 0.330 4.292 3.960 0.003 0.000 0.686 14 G HA3 0.330 4.292 3.960 0.003 0.000 0.686 14 G C 0.769 175.706 174.900 0.061 0.000 1.271 14 G CA 0.615 45.737 45.100 0.036 0.000 0.816 14 G HN 1.856 nan 8.290 nan 0.000 0.608 15 T N 0.598 115.204 114.554 0.086 0.000 2.849 15 T HA -0.162 4.190 4.350 0.003 0.000 0.270 15 T C 2.438 177.089 174.700 -0.081 0.000 1.066 15 T CA 1.684 63.779 62.100 -0.009 0.000 1.130 15 T CB -0.188 68.638 68.868 -0.071 0.000 0.864 15 T HN 0.699 nan 8.240 nan 0.000 0.481 16 I N 0.505 121.063 120.570 -0.020 0.000 2.657 16 I HA -0.122 4.050 4.170 0.003 0.000 0.261 16 I C 1.741 177.843 176.117 -0.025 0.000 1.212 16 I CA 0.980 62.266 61.300 -0.023 0.000 1.453 16 I CB -0.134 37.871 38.000 0.008 0.000 1.092 16 I HN 0.195 nan 8.210 nan 0.000 0.452 17 A N 0.107 122.921 122.820 -0.011 0.000 2.564 17 A HA 0.510 4.832 4.320 0.003 0.000 0.279 17 A C 0.798 178.384 177.584 0.004 0.000 1.232 17 A CA 0.099 52.135 52.037 -0.003 0.000 0.950 17 A CB -0.414 18.592 19.000 0.010 0.000 1.138 17 A HN 0.383 nan 8.150 nan 0.000 0.526 18 G N -0.367 108.422 108.800 -0.018 0.000 2.448 18 G HA2 0.507 4.469 3.960 0.003 0.000 0.285 18 G HA3 0.507 4.469 3.960 0.003 0.000 0.285 18 G C -0.380 174.513 174.900 -0.012 0.000 1.176 18 G CA -0.087 45.024 45.100 0.019 0.000 0.852 18 G HN 0.216 nan 8.290 nan 0.000 0.530 19 S N -0.920 114.820 115.700 0.068 0.000 2.541 19 S HA 0.803 5.275 4.470 0.003 0.000 0.280 19 S C -0.076 174.590 174.600 0.111 0.000 1.112 19 S CA -0.258 57.973 58.200 0.051 0.000 0.925 19 S CB 1.940 65.161 63.200 0.036 0.000 1.067 19 S HN 1.198 nan 8.310 nan 0.000 0.479 20 A N 1.123 123.995 122.820 0.086 0.000 2.437 20 A HA 0.949 5.271 4.320 0.003 0.000 0.292 20 A C 0.956 178.573 177.584 0.055 0.000 1.173 20 A CA -0.152 51.946 52.037 0.102 0.000 0.785 20 A CB 0.285 19.365 19.000 0.133 0.000 1.351 20 A HN 0.961 nan 8.150 nan 0.000 0.431 21 A N -0.256 122.593 122.820 0.048 0.000 1.835 21 A HA 0.266 4.588 4.320 0.003 0.000 0.215 21 A C 1.433 179.031 177.584 0.024 0.000 1.199 21 A CA 2.451 54.506 52.037 0.030 0.000 0.615 21 A CB -1.120 17.895 19.000 0.025 0.000 0.838 21 A HN 1.649 nan 8.150 nan 0.000 0.444 22 T N -5.301 109.269 114.554 0.026 0.000 2.938 22 T HA 0.555 4.907 4.350 0.003 0.000 0.285 22 T C 1.091 175.802 174.700 0.019 0.000 1.028 22 T CA 0.026 62.137 62.100 0.019 0.000 1.005 22 T CB 1.379 70.257 68.868 0.016 0.000 1.157 22 T HN 0.421 nan 8.240 nan 0.000 0.550 23 G N -0.219 108.588 108.800 0.011 0.000 2.572 23 G HA2 0.022 3.984 3.960 0.003 0.000 0.216 23 G HA3 0.022 3.984 3.960 0.003 0.000 0.216 23 G C 1.147 176.053 174.900 0.011 0.000 1.133 23 G CA 0.648 45.752 45.100 0.006 0.000 0.791 23 G HN 0.791 nan 8.290 nan 0.000 0.538 24 T N 0.487 115.051 114.554 0.016 0.000 3.072 24 T HA 0.056 4.408 4.350 0.003 0.000 0.266 24 T C 1.066 175.784 174.700 0.030 0.000 1.127 24 T CA 0.386 62.497 62.100 0.019 0.000 1.107 24 T CB 0.083 68.961 68.868 0.016 0.000 0.910 24 T HN 0.317 nan 8.240 nan 0.000 0.513 25 Q N 1.784 121.608 119.800 0.041 0.000 2.314 25 Q HA 0.261 4.603 4.340 0.003 0.000 0.257 25 Q C 0.768 176.823 176.000 0.091 0.000 0.975 25 Q CA -0.122 55.724 55.803 0.071 0.000 0.933 25 Q CB 0.907 29.696 28.738 0.086 0.000 1.195 25 Q HN 0.380 nan 8.270 nan 0.000 0.426 26 T N -2.474 112.150 114.554 0.116 0.000 3.040 26 T HA 0.125 4.477 4.350 0.003 0.000 0.266 26 T C 0.399 175.288 174.700 0.317 0.000 1.005 26 T CA -0.061 62.113 62.100 0.124 0.000 0.906 26 T CB 0.372 69.281 68.868 0.069 0.000 1.082 26 T HN 0.585 nan 8.240 nan 0.000 0.531 27 T N -2.403 112.336 114.554 0.309 0.000 2.923 27 T HA 0.604 4.956 4.350 0.003 0.000 0.311 27 T C 0.685 175.407 174.700 0.037 0.000 1.183 27 T CA -0.124 62.096 62.100 0.200 0.000 1.020 27 T CB 1.333 70.246 68.868 0.076 0.000 1.165 27 T HN 0.939 nan 8.240 nan 0.000 0.482 28 G N 1.159 109.811 108.800 -0.247 0.000 2.132 28 G HA2 -0.162 3.800 3.960 0.003 0.000 0.228 28 G HA3 -0.162 3.800 3.960 0.003 0.000 0.228 28 G C -0.190 174.621 174.900 -0.147 0.000 1.000 28 G CA 0.426 45.413 45.100 -0.189 0.000 0.693 28 G HN 1.407 nan 8.290 nan 0.000 0.515 29 Y N -1.330 118.972 120.300 0.003 0.000 2.518 29 Y HA 0.837 5.389 4.550 0.003 0.000 0.332 29 Y C 0.551 176.452 175.900 0.003 0.000 1.276 29 Y CA -1.556 56.546 58.100 0.004 0.000 1.418 29 Y CB 0.925 39.389 38.460 0.007 0.000 1.527 29 Y HN 0.120 nan 8.280 nan 0.000 0.549 30 K N 1.212 121.762 120.400 0.249 0.000 2.394 30 K HA 0.707 5.029 4.320 0.003 0.000 0.260 30 K C -0.968 175.768 176.600 0.228 0.000 0.967 30 K CA -0.710 55.662 56.287 0.143 0.000 0.855 30 K CB 1.088 33.632 32.500 0.073 0.000 1.101 30 K HN 0.974 nan 8.250 nan 0.000 0.433 31 A N 2.379 125.326 122.820 0.211 0.000 2.386 31 A HA 0.463 4.785 4.320 0.003 0.000 0.248 31 A C 0.867 178.502 177.584 0.085 0.000 1.082 31 A CA 0.508 52.653 52.037 0.180 0.000 0.789 31 A CB -0.128 18.968 19.000 0.161 0.000 1.025 31 A HN 1.131 nan 8.150 nan 0.000 0.490 32 G N -0.444 108.391 108.800 0.058 0.000 2.338 32 G HA2 0.105 4.067 3.960 0.003 0.000 0.296 32 G HA3 0.105 4.067 3.960 0.003 0.000 0.296 32 G C 0.676 175.594 174.900 0.029 0.000 1.040 32 G CA 0.783 45.902 45.100 0.031 0.000 1.004 32 G HN 1.943 nan 8.290 nan 0.000 0.509 33 A N -0.955 121.886 122.820 0.035 0.000 2.108 33 A HA 0.668 4.990 4.320 0.003 0.000 0.206 33 A C 1.178 178.773 177.584 0.018 0.000 1.212 33 A CA 0.616 52.670 52.037 0.028 0.000 0.843 33 A CB 0.355 19.380 19.000 0.041 0.000 0.902 33 A HN 0.637 nan 8.150 nan 0.000 0.477 34 L N 0.136 121.367 121.223 0.015 0.000 2.343 34 L HA 0.589 4.931 4.340 0.003 0.000 0.275 34 L C 0.871 177.746 176.870 0.007 0.000 1.056 34 L CA -0.822 54.023 54.840 0.008 0.000 0.804 34 L CB 1.326 43.387 42.059 0.004 0.000 1.203 34 L HN 0.249 nan 8.230 nan 0.000 0.440 35 G N 0.226 109.029 108.800 0.005 0.000 2.537 35 G HA2 0.307 4.269 3.960 0.003 0.000 0.273 35 G HA3 0.307 4.269 3.960 0.003 0.000 0.273 35 G C 0.794 175.697 174.900 0.005 0.000 1.189 35 G CA -0.448 44.655 45.100 0.005 0.000 0.881 35 G HN 0.481 nan 8.290 nan 0.000 0.535 36 V N 0.168 120.087 119.914 0.007 0.000 2.343 36 V HA -0.135 3.987 4.120 0.003 0.000 0.247 36 V C 2.197 178.292 176.094 0.001 0.000 1.051 36 V CA 2.627 64.931 62.300 0.006 0.000 1.036 36 V CB -0.458 31.371 31.823 0.010 0.000 0.654 36 V HN 0.721 nan 8.190 nan 0.000 0.451 37 D N -0.634 119.767 120.400 0.001 0.000 2.218 37 D HA -0.132 4.510 4.640 0.003 0.000 0.204 37 D C 2.146 178.445 176.300 -0.002 0.000 0.976 37 D CA 1.831 55.830 54.000 -0.001 0.000 0.853 37 D CB -0.153 40.646 40.800 -0.000 0.000 0.939 37 D HN 0.484 nan 8.370 nan 0.000 0.481 38 T N 1.260 115.814 114.554 -0.001 0.000 2.821 38 T HA -0.036 4.316 4.350 0.003 0.000 0.267 38 T C 2.234 176.931 174.700 -0.004 0.000 1.046 38 T CA 0.420 62.519 62.100 -0.002 0.000 1.139 38 T CB -0.045 68.822 68.868 -0.001 0.000 0.871 38 T HN 0.146 nan 8.240 nan 0.000 0.454 39 L N 0.200 121.421 121.223 -0.004 0.000 2.093 39 L HA 0.022 4.364 4.340 0.003 0.000 0.208 39 L C 2.373 179.238 176.870 -0.008 0.000 1.085 39 L CA 1.087 55.923 54.840 -0.006 0.000 0.755 39 L CB -0.575 41.481 42.059 -0.006 0.000 0.904 39 L HN 0.275 nan 8.230 nan 0.000 0.435 40 I N 0.013 120.579 120.570 -0.007 0.000 2.233 40 I HA -0.235 3.937 4.170 0.003 0.000 0.243 40 I C 2.046 178.158 176.117 -0.007 0.000 1.093 40 I CA 1.033 62.329 61.300 -0.007 0.000 1.380 40 I CB -0.391 37.605 38.000 -0.006 0.000 1.067 40 I HN 0.324 nan 8.210 nan 0.000 0.413 41 N N 1.280 119.977 118.700 -0.006 0.000 2.381 41 N HA -0.082 4.660 4.740 0.003 0.000 0.182 41 N C 1.784 177.291 175.510 -0.006 0.000 1.025 41 N CA 1.274 54.321 53.050 -0.005 0.000 0.888 41 N CB -0.204 38.280 38.487 -0.004 0.000 0.965 41 N HN 0.347 nan 8.380 nan 0.000 0.438 42 A N 0.319 123.135 122.820 -0.007 0.000 1.968 42 A HA 0.016 4.338 4.320 0.003 0.000 0.217 42 A C 1.114 178.693 177.584 -0.008 0.000 1.169 42 A CA 0.803 52.835 52.037 -0.008 0.000 0.638 42 A CB 0.175 19.169 19.000 -0.009 0.000 0.812 42 A HN 0.078 nan 8.150 nan 0.000 0.446 43 V N -0.130 119.779 119.914 -0.009 0.000 2.454 43 V HA 0.179 4.301 4.120 0.003 0.000 0.255 43 V C -1.812 174.277 176.094 -0.009 0.000 1.009 43 V CA -0.786 61.508 62.300 -0.009 0.000 1.149 43 V CB 0.531 32.347 31.823 -0.011 0.000 1.418 43 V HN 0.288 nan 8.190 nan 0.000 0.567 44 P HA -0.199 nan 4.420 nan 0.000 0.218 44 P C 1.125 178.420 177.300 -0.007 0.000 1.146 44 P CA 1.427 64.523 63.100 -0.007 0.000 0.820 44 P CB 0.599 32.296 31.700 -0.006 0.000 0.778 45 E N -0.017 120.178 120.200 -0.008 0.000 2.219 45 E HA -0.127 4.225 4.350 0.003 0.000 0.198 45 E C 2.053 178.647 176.600 -0.009 0.000 0.998 45 E CA 0.582 56.977 56.400 -0.008 0.000 0.818 45 E CB -1.445 28.250 29.700 -0.008 0.000 0.741 45 E HN 0.105 nan 8.360 nan 0.000 0.477 46 V N 0.882 120.790 119.914 -0.010 0.000 2.469 46 V HA -0.290 3.832 4.120 0.003 0.000 0.251 46 V C 1.506 177.594 176.094 -0.010 0.000 1.064 46 V CA 1.804 64.098 62.300 -0.011 0.000 1.066 46 V CB -0.156 31.660 31.823 -0.012 0.000 0.667 46 V HN 0.192 nan 8.190 nan 0.000 0.461 47 K N 0.080 120.475 120.400 -0.008 0.000 2.555 47 K HA -0.059 4.263 4.320 0.003 0.000 0.193 47 K C 1.715 178.311 176.600 -0.007 0.000 1.032 47 K CA 0.957 57.240 56.287 -0.007 0.000 1.004 47 K CB -0.028 32.468 32.500 -0.006 0.000 0.804 47 K HN 0.692 nan 8.250 nan 0.000 0.496 48 K N -0.177 120.219 120.400 -0.007 0.000 2.358 48 K HA 0.094 4.416 4.320 0.003 0.000 0.197 48 K C 1.236 177.832 176.600 -0.008 0.000 1.025 48 K CA 0.177 56.460 56.287 -0.007 0.000 1.104 48 K CB 0.409 32.904 32.500 -0.007 0.000 0.855 48 K HN 0.035 nan 8.250 nan 0.000 0.531 49 L N 0.436 121.654 121.223 -0.009 0.000 2.515 49 L HA 0.374 4.716 4.340 0.003 0.000 0.223 49 L C 0.726 177.591 176.870 -0.008 0.000 1.079 49 L CA 0.049 54.883 54.840 -0.009 0.000 0.857 49 L CB 0.640 42.693 42.059 -0.011 0.000 1.050 49 L HN 0.312 nan 8.230 nan 0.000 0.476 50 A N -0.472 122.344 122.820 -0.008 0.000 2.515 50 A HA 0.407 4.729 4.320 0.003 0.000 0.292 50 A C -1.468 176.111 177.584 -0.007 0.000 1.065 50 A CA -0.686 51.347 52.037 -0.007 0.000 0.641 50 A CB 0.518 19.513 19.000 -0.007 0.000 1.306 50 A HN 0.128 nan 8.150 nan 0.000 0.441 51 N N 0.361 119.058 118.700 -0.006 0.000 2.469 51 N HA 0.446 5.188 4.740 0.003 0.000 0.239 51 N C -0.295 175.211 175.510 -0.007 0.000 1.053 51 N CA -0.316 52.730 53.050 -0.006 0.000 0.937 51 N CB 1.463 39.947 38.487 -0.005 0.000 1.163 51 N HN 0.734 nan 8.380 nan 0.000 0.509 52 V N -0.066 119.843 119.914 -0.008 0.000 2.539 52 V HA 0.528 4.650 4.120 0.003 0.000 0.292 52 V C -0.219 175.870 176.094 -0.008 0.000 1.045 52 V CA -0.710 61.585 62.300 -0.009 0.000 0.945 52 V CB 1.344 33.160 31.823 -0.011 0.000 0.993 52 V HN 0.431 nan 8.190 nan 0.000 0.464 53 K N 3.273 123.668 120.400 -0.008 0.000 2.397 53 K HA 0.715 5.037 4.320 0.003 0.000 0.253 53 K C -0.051 176.546 176.600 -0.005 0.000 0.932 53 K CA -0.357 55.926 56.287 -0.005 0.000 0.795 53 K CB 2.346 34.844 32.500 -0.004 0.000 1.159 53 K HN 1.061 nan 8.250 nan 0.000 0.424 54 G N 1.457 110.256 108.800 -0.002 0.000 2.371 54 G HA2 0.366 4.328 3.960 0.003 0.000 0.326 54 G HA3 0.366 4.328 3.960 0.003 0.000 0.326 54 G C -1.168 173.737 174.900 0.009 0.000 1.127 54 G CA -0.231 44.869 45.100 0.000 0.000 0.885 54 G HN 0.607 nan 8.290 nan 0.000 0.477 55 E N 0.706 120.916 120.200 0.017 0.000 2.263 55 E HA 0.259 4.611 4.350 0.003 0.000 0.268 55 E C -1.096 175.538 176.600 0.057 0.000 0.884 55 E CA -0.717 55.703 56.400 0.035 0.000 0.766 55 E CB 1.837 31.563 29.700 0.043 0.000 1.196 55 E HN 0.315 nan 8.360 nan 0.000 0.416 56 Q N 4.433 124.264 119.800 0.050 0.000 2.441 56 Q HA 0.174 4.516 4.340 0.003 0.000 0.234 56 Q C -0.309 175.739 176.000 0.079 0.000 1.078 56 Q CA 0.006 55.842 55.803 0.056 0.000 0.907 56 Q CB 0.177 28.927 28.738 0.019 0.000 1.269 56 Q HN 0.698 nan 8.270 nan 0.000 0.502 57 F N 2.063 122.002 119.950 -0.018 0.000 2.234 57 F HA 0.097 4.626 4.527 0.003 0.000 0.296 57 F C 0.309 176.100 175.800 -0.015 0.000 1.089 57 F CA 1.048 59.039 58.000 -0.015 0.000 1.343 57 F CB 0.461 39.452 39.000 -0.016 0.000 1.040 57 F HN 0.534 nan 8.300 nan 0.000 0.498 58 S N -0.940 114.794 115.700 0.056 0.000 2.656 58 S HA 0.304 4.776 4.470 0.003 0.000 0.265 58 S C -1.461 173.159 174.600 0.033 0.000 1.132 58 S CA -1.062 57.118 58.200 -0.034 0.000 0.819 58 S CB 1.140 64.322 63.200 -0.029 0.000 1.119 58 S HN 0.108 nan 8.310 nan 0.000 0.476 59 N N 0.843 119.545 118.700 0.004 0.000 2.751 59 N HA 0.451 5.193 4.740 0.003 0.000 0.238 59 N C -1.149 174.360 175.510 -0.002 0.000 1.351 59 N CA -0.107 52.947 53.050 0.008 0.000 0.751 59 N CB 0.928 39.417 38.487 0.003 0.000 1.342 59 N HN 0.902 nan 8.380 nan 0.000 0.540 60 M N -0.266 119.331 119.600 -0.006 0.000 2.631 60 M HA 0.825 5.307 4.480 0.003 0.000 0.288 60 M C -0.745 175.541 176.300 -0.024 0.000 1.260 60 M CA -1.084 54.209 55.300 -0.013 0.000 0.842 60 M CB 1.746 34.337 32.600 -0.015 0.000 1.743 60 M HN 0.053 nan 8.290 nan 0.000 0.461 61 A N 1.353 124.167 122.820 -0.010 0.000 2.440 61 A HA 0.422 4.744 4.320 0.003 0.000 0.251 61 A C 1.112 178.680 177.584 -0.028 0.000 1.089 61 A CA 0.052 52.089 52.037 -0.001 0.000 0.779 61 A CB 0.078 19.085 19.000 0.011 0.000 1.022 61 A HN 1.124 nan 8.150 nan 0.000 0.492 62 S N 1.531 117.205 115.700 -0.045 0.000 2.440 62 S HA -0.186 4.286 4.470 0.003 0.000 0.238 62 S C 1.353 175.969 174.600 0.027 0.000 1.010 62 S CA 1.327 59.492 58.200 -0.057 0.000 0.972 62 S CB -0.347 62.848 63.200 -0.008 0.000 0.774 62 S HN 0.848 nan 8.310 nan 0.000 0.501 63 E N 1.597 121.814 120.200 0.028 0.000 2.333 63 E HA -0.120 4.232 4.350 0.003 0.000 0.198 63 E C 0.713 177.322 176.600 0.015 0.000 1.007 63 E CA 0.798 57.214 56.400 0.026 0.000 0.845 63 E CB -0.541 29.167 29.700 0.014 0.000 0.766 63 E HN 0.552 nan 8.360 nan 0.000 0.507 64 N N 0.345 119.049 118.700 0.007 0.000 2.236 64 N HA 0.077 4.819 4.740 0.003 0.000 0.196 64 N C 0.050 175.564 175.510 0.008 0.000 1.114 64 N CA -0.150 52.902 53.050 0.003 0.000 0.859 64 N CB 0.143 38.627 38.487 -0.005 0.000 0.982 64 N HN 0.170 nan 8.380 nan 0.000 0.493 65 M N 1.725 121.335 119.600 0.018 0.000 2.239 65 M HA 0.045 4.527 4.480 0.003 0.000 0.348 65 M C 0.250 176.566 176.300 0.027 0.000 1.239 65 M CA 0.063 55.385 55.300 0.036 0.000 1.114 65 M CB 0.338 32.987 32.600 0.082 0.000 1.641 65 M HN 0.130 nan 8.290 nan 0.000 0.453 66 T N 1.431 115.994 114.554 0.016 0.000 2.930 66 T HA 0.676 5.028 4.350 0.003 0.000 0.290 66 T C 0.994 175.665 174.700 -0.049 0.000 1.052 66 T CA -0.561 61.534 62.100 -0.008 0.000 1.017 66 T CB 1.338 70.204 68.868 -0.003 0.000 1.137 66 T HN 0.697 nan 8.240 nan 0.000 0.511 67 G N 1.155 109.915 108.800 -0.066 0.000 2.469 67 G HA2 -0.290 3.672 3.960 0.003 0.000 0.219 67 G HA3 -0.290 3.672 3.960 0.003 0.000 0.219 67 G C 0.970 175.786 174.900 -0.140 0.000 1.150 67 G CA 1.448 46.466 45.100 -0.136 0.000 0.763 67 G HN 0.977 nan 8.290 nan 0.000 0.561 68 D N 0.108 120.476 120.400 -0.055 0.000 2.178 68 D HA -0.080 4.562 4.640 0.003 0.000 0.201 68 D C 2.230 178.525 176.300 -0.007 0.000 0.980 68 D CA 0.971 54.956 54.000 -0.025 0.000 0.842 68 D CB -0.355 40.444 40.800 -0.001 0.000 0.948 68 D HN 0.268 nan 8.370 nan 0.000 0.472 69 V N 0.401 120.319 119.914 0.007 0.000 2.407 69 V HA -0.157 3.965 4.120 0.003 0.000 0.245 69 V C 2.584 178.743 176.094 0.109 0.000 1.041 69 V CA 0.908 63.271 62.300 0.104 0.000 1.040 69 V CB -0.180 31.716 31.823 0.123 0.000 0.671 69 V HN 0.188 nan 8.190 nan 0.000 0.455 70 V N 0.018 119.887 119.914 -0.075 0.000 2.407 70 V HA -0.244 3.878 4.120 0.003 0.000 0.248 70 V C 2.406 178.299 176.094 -0.335 0.000 1.055 70 V CA 1.981 64.134 62.300 -0.245 0.000 1.049 70 V CB -0.585 30.938 31.823 -0.501 0.000 0.662 70 V HN 0.503 nan 8.190 nan 0.000 0.455 71 L N 0.290 121.318 121.223 -0.325 0.000 2.012 71 L HA -0.180 4.162 4.340 0.003 0.000 0.210 71 L C 2.391 179.288 176.870 0.045 0.000 1.073 71 L CA 2.015 56.785 54.840 -0.117 0.000 0.748 71 L CB -0.752 41.292 42.059 -0.025 0.000 0.891 71 L HN 0.207 nan 8.230 nan 0.000 0.431 72 K N -0.990 119.464 120.400 0.090 0.000 2.097 72 K HA -0.173 4.149 4.320 0.003 0.000 0.206 72 K C 2.029 178.743 176.600 0.191 0.000 1.049 72 K CA 1.460 57.856 56.287 0.181 0.000 0.933 72 K CB -0.407 32.244 32.500 0.252 0.000 0.717 72 K HN 0.262 nan 8.250 nan 0.000 0.442 73 L N 0.920 122.180 121.223 0.062 0.000 2.046 73 L HA -0.169 4.173 4.340 0.003 0.000 0.208 73 L C 2.353 179.143 176.870 -0.133 0.000 1.077 73 L CA 1.720 56.347 54.840 -0.355 0.000 0.747 73 L CB -0.707 41.029 42.059 -0.538 0.000 0.896 73 L HN 0.026 nan 8.230 nan 0.000 0.432 74 S N -1.144 114.562 115.700 0.009 0.000 2.356 74 S HA -0.245 4.227 4.470 0.003 0.000 0.223 74 S C 1.941 176.585 174.600 0.073 0.000 1.032 74 S CA 1.611 59.871 58.200 0.101 0.000 1.005 74 S CB -0.230 63.135 63.200 0.275 0.000 0.867 74 S HN 0.695 nan 8.310 nan 0.000 0.449 75 Q N 0.028 119.878 119.800 0.084 0.000 2.084 75 Q HA -0.113 4.229 4.340 0.003 0.000 0.202 75 Q C 2.418 178.452 176.000 0.056 0.000 0.978 75 Q CA 1.533 57.380 55.803 0.074 0.000 0.844 75 Q CB -0.241 28.548 28.738 0.085 0.000 0.898 75 Q HN 0.329 nan 8.270 nan 0.000 0.426 76 R N 0.749 121.285 120.500 0.060 0.000 2.081 76 R HA -0.096 4.246 4.340 0.003 0.000 0.235 76 R C 1.905 178.212 176.300 0.011 0.000 1.131 76 R CA 1.232 57.365 56.100 0.055 0.000 0.960 76 R CB -0.681 29.681 30.300 0.104 0.000 0.856 76 R HN 0.108 nan 8.270 nan 0.000 0.436 77 V N 1.459 121.360 119.914 -0.022 0.000 2.427 77 V HA -0.194 3.928 4.120 0.003 0.000 0.248 77 V C 1.927 178.018 176.094 -0.003 0.000 1.051 77 V CA 1.903 64.184 62.300 -0.032 0.000 1.048 77 V CB -0.631 31.162 31.823 -0.050 0.000 0.666 77 V HN 0.394 nan 8.190 nan 0.000 0.456 78 N N 0.169 118.878 118.700 0.014 0.000 2.188 78 N HA -0.153 4.589 4.740 0.003 0.000 0.184 78 N C 1.853 177.372 175.510 0.015 0.000 1.018 78 N CA 1.410 54.470 53.050 0.017 0.000 0.858 78 N CB -0.074 38.429 38.487 0.026 0.000 0.989 78 N HN 0.622 nan 8.380 nan 0.000 0.426 79 E N 0.244 120.455 120.200 0.019 0.000 2.072 79 E HA -0.118 4.234 4.350 0.003 0.000 0.191 79 E C 1.814 178.421 176.600 0.012 0.000 0.985 79 E CA 0.490 56.901 56.400 0.018 0.000 0.801 79 E CB -0.034 29.681 29.700 0.025 0.000 0.750 79 E HN 0.085 nan 8.360 nan 0.000 0.452 80 L N 0.835 122.063 121.223 0.008 0.000 2.012 80 L HA -0.170 4.172 4.340 0.003 0.000 0.210 80 L C 2.172 179.041 176.870 -0.001 0.000 1.073 80 L CA 1.579 56.420 54.840 0.002 0.000 0.748 80 L CB -0.494 41.561 42.059 -0.007 0.000 0.891 80 L HN 0.164 nan 8.230 nan 0.000 0.431 81 L N -1.321 119.901 121.223 -0.002 0.000 2.465 81 L HA -0.087 4.255 4.340 0.003 0.000 0.224 81 L C 2.325 179.197 176.870 0.002 0.000 1.145 81 L CA 0.644 55.483 54.840 -0.001 0.000 0.834 81 L CB -0.643 41.416 42.059 0.001 0.000 0.944 81 L HN 0.261 nan 8.230 nan 0.000 0.451 82 A N -0.014 122.808 122.820 0.004 0.000 2.067 82 A HA -0.021 4.301 4.320 0.003 0.000 0.217 82 A C 1.207 178.793 177.584 0.004 0.000 1.156 82 A CA 0.198 52.237 52.037 0.004 0.000 0.683 82 A CB -0.171 18.833 19.000 0.006 0.000 0.808 82 A HN 0.263 nan 8.150 nan 0.000 0.455 83 R N 0.518 121.020 120.500 0.003 0.000 2.594 83 R HA 0.197 4.539 4.340 0.003 0.000 0.272 83 R C -0.177 176.123 176.300 0.001 0.000 1.074 83 R CA -0.115 55.987 56.100 0.003 0.000 1.105 83 R CB 0.386 30.688 30.300 0.003 0.000 1.008 83 R HN 0.154 nan 8.270 nan 0.000 0.472 84 D N 0.973 121.374 120.400 0.001 0.000 2.317 84 D HA -0.111 4.531 4.640 0.003 0.000 0.211 84 D C 0.602 176.902 176.300 0.000 0.000 0.966 84 D CA 1.072 55.072 54.000 0.001 0.000 0.876 84 D CB 0.117 40.918 40.800 0.001 0.000 0.927 84 D HN 0.567 nan 8.370 nan 0.000 0.519 85 D N -0.079 120.321 120.400 0.000 0.000 2.342 85 D HA -0.015 4.627 4.640 0.003 0.000 0.221 85 D C -0.024 176.275 176.300 -0.001 0.000 1.101 85 D CA -0.097 53.903 54.000 -0.000 0.000 0.837 85 D CB 0.230 41.030 40.800 0.000 0.000 0.938 85 D HN -0.128 nan 8.370 nan 0.000 0.508 86 V N 1.382 121.295 119.914 -0.002 0.000 2.407 86 V HA 0.152 4.274 4.120 0.003 0.000 0.291 86 V C 0.230 176.323 176.094 -0.003 0.000 1.018 86 V CA -0.660 61.638 62.300 -0.004 0.000 0.842 86 V CB 2.062 33.882 31.823 -0.005 0.000 0.996 86 V HN -0.067 nan 8.190 nan 0.000 0.426 87 D N 3.300 123.698 120.400 -0.004 0.000 2.327 87 D HA 0.272 4.914 4.640 0.003 0.000 0.205 87 D C 0.811 177.110 176.300 -0.001 0.000 0.989 87 D CA 1.064 55.063 54.000 -0.001 0.000 0.873 87 D CB 1.571 42.370 40.800 -0.000 0.000 0.955 87 D HN 0.727 nan 8.370 nan 0.000 0.515 88 G N -0.402 108.394 108.800 -0.007 0.000 2.466 88 G HA2 0.434 4.396 3.960 0.003 0.000 0.291 88 G HA3 0.434 4.396 3.960 0.003 0.000 0.291 88 G C -1.863 173.022 174.900 -0.024 0.000 1.460 88 G CA -0.480 44.614 45.100 -0.010 0.000 0.791 88 G HN -0.064 nan 8.290 nan 0.000 0.505 89 V N -0.324 119.567 119.914 -0.038 0.000 2.789 89 V HA 0.714 4.836 4.120 0.003 0.000 0.311 89 V C -0.486 175.549 176.094 -0.098 0.000 1.073 89 V CA -0.738 61.520 62.300 -0.070 0.000 0.921 89 V CB 1.941 33.710 31.823 -0.091 0.000 1.009 89 V HN 0.701 nan 8.190 nan 0.000 0.426 90 V N 5.556 125.402 119.914 -0.112 0.000 2.495 90 V HA 0.557 4.679 4.120 0.003 0.000 0.298 90 V C -0.476 175.498 176.094 -0.199 0.000 1.031 90 V CA -0.389 61.831 62.300 -0.132 0.000 0.871 90 V CB 1.858 33.635 31.823 -0.078 0.000 0.988 90 V HN 0.680 nan 8.190 nan 0.000 0.432 91 I N 4.356 124.733 120.570 -0.322 0.000 2.410 91 I HA 0.338 4.510 4.170 0.003 0.000 0.286 91 I C 0.450 176.439 176.117 -0.213 0.000 1.009 91 I CA -0.411 60.654 61.300 -0.392 0.000 1.111 91 I CB 2.165 39.635 38.000 -0.883 0.000 1.262 91 I HN 0.677 nan 8.210 nan 0.000 0.443 92 T N 2.291 116.799 114.554 -0.077 0.000 2.869 92 T HA 0.354 4.706 4.350 0.003 0.000 0.295 92 T C -0.397 174.376 174.700 0.122 0.000 0.987 92 T CA -0.277 61.836 62.100 0.021 0.000 1.109 92 T CB 1.257 70.132 68.868 0.012 0.000 0.932 92 T HN 0.565 nan 8.240 nan 0.000 0.518 93 H N 0.544 119.651 119.070 0.062 0.000 3.037 93 H HA 0.456 5.014 4.556 0.003 0.000 0.355 93 H C 0.192 175.586 175.328 0.110 0.000 1.263 93 H CA -0.385 55.734 56.048 0.119 0.000 1.129 93 H CB 1.781 31.694 29.762 0.252 0.000 1.861 93 H HN 1.022 nan 8.280 nan 0.000 0.546 94 G N 0.266 109.089 108.800 0.038 0.000 2.544 94 G HA2 0.162 4.124 3.960 0.003 0.000 0.242 94 G HA3 0.162 4.124 3.960 0.003 0.000 0.242 94 G C 1.119 176.227 174.900 0.347 0.000 1.247 94 G CA 0.309 45.498 45.100 0.148 0.000 0.840 94 G HN 0.666 nan 8.290 nan 0.000 0.578 95 T N -1.502 113.228 114.554 0.293 0.000 2.985 95 T HA -0.073 4.279 4.350 0.003 0.000 0.266 95 T C 1.488 176.403 174.700 0.358 0.000 1.076 95 T CA 1.425 63.769 62.100 0.406 0.000 1.135 95 T CB -0.085 69.051 68.868 0.446 0.000 0.890 95 T HN 0.368 nan 8.240 nan 0.000 0.480 96 D N 2.569 123.108 120.400 0.231 0.000 2.116 96 D HA -0.093 4.549 4.640 0.003 0.000 0.193 96 D C 1.958 178.349 176.300 0.152 0.000 0.998 96 D CA 2.185 56.276 54.000 0.153 0.000 0.836 96 D CB -0.443 40.420 40.800 0.104 0.000 0.951 96 D HN 0.723 nan 8.370 nan 0.000 0.449 97 T N -2.436 112.240 114.554 0.204 0.000 3.288 97 T HA 0.230 4.582 4.350 0.003 0.000 0.293 97 T C 1.327 176.092 174.700 0.109 0.000 1.008 97 T CA -0.265 61.927 62.100 0.153 0.000 0.929 97 T CB 0.227 69.180 68.868 0.141 0.000 1.152 97 T HN -0.084 nan 8.240 nan 0.000 0.517 98 V N 2.501 122.465 119.914 0.084 0.000 2.490 98 V HA -0.158 3.964 4.120 0.003 0.000 0.250 98 V C 2.579 178.432 176.094 -0.402 0.000 1.061 98 V CA 2.570 64.649 62.300 -0.368 0.000 1.064 98 V CB -0.372 31.336 31.823 -0.192 0.000 0.670 98 V HN 0.815 nan 8.190 nan 0.000 0.461 99 E N -0.736 119.370 120.200 -0.158 0.000 2.204 99 E HA -0.282 4.070 4.350 0.003 0.000 0.195 99 E C 1.825 178.207 176.600 -0.364 0.000 0.990 99 E CA 1.718 57.987 56.400 -0.218 0.000 0.821 99 E CB -0.291 29.366 29.700 -0.072 0.000 0.750 99 E HN 0.757 nan 8.360 nan 0.000 0.477 100 E N 0.961 121.006 120.200 -0.258 0.000 2.033 100 E HA -0.043 4.309 4.350 0.003 0.000 0.189 100 E C 2.230 178.750 176.600 -0.133 0.000 0.979 100 E CA 1.082 57.378 56.400 -0.174 0.000 0.802 100 E CB 0.102 29.755 29.700 -0.078 0.000 0.763 100 E HN 0.131 nan 8.360 nan 0.000 0.449 101 S N 0.875 116.442 115.700 -0.222 0.000 2.368 101 S HA -0.175 4.297 4.470 0.003 0.000 0.225 101 S C 2.121 176.495 174.600 -0.376 0.000 1.030 101 S CA 1.032 59.101 58.200 -0.219 0.000 0.999 101 S CB -0.240 62.828 63.200 -0.220 0.000 0.844 101 S HN 0.368 nan 8.310 nan 0.000 0.459 102 A N 0.455 122.756 122.820 -0.865 0.000 1.902 102 A HA -0.130 4.192 4.320 0.003 0.000 0.217 102 A C 1.997 179.425 177.584 -0.259 0.000 1.181 102 A CA 1.559 52.971 52.037 -1.042 0.000 0.623 102 A CB -0.892 17.448 19.000 -1.099 0.000 0.818 102 A HN 0.561 nan 8.150 nan 0.000 0.443 103 Y N -1.050 119.080 120.300 -0.283 0.000 2.293 103 Y HA -0.115 4.437 4.550 0.003 0.000 0.291 103 Y C 1.880 177.769 175.900 -0.017 0.000 1.137 103 Y CA 0.922 58.950 58.100 -0.120 0.000 1.202 103 Y CB -0.629 37.754 38.460 -0.128 0.000 0.990 103 Y HN 0.347 nan 8.280 nan 0.000 0.537 104 F N -0.322 119.507 119.950 -0.202 0.000 2.102 104 F HA -0.221 4.308 4.527 0.003 0.000 0.298 104 F C 1.849 177.548 175.800 -0.168 0.000 1.105 104 F CA 1.591 59.444 58.000 -0.245 0.000 1.239 104 F CB -0.476 38.437 39.000 -0.145 0.000 0.991 104 F HN 0.029 nan 8.300 nan 0.000 0.474 105 L N -0.445 120.901 121.223 0.205 0.000 2.141 105 L HA -0.188 4.154 4.340 0.003 0.000 0.209 105 L C 2.273 179.194 176.870 0.085 0.000 1.094 105 L CA 1.636 56.584 54.840 0.180 0.000 0.763 105 L CB -1.236 41.002 42.059 0.297 0.000 0.908 105 L HN 0.212 nan 8.230 nan 0.000 0.437 106 H N -0.550 118.492 119.070 -0.047 0.000 2.422 106 H HA -0.119 4.439 4.556 0.003 0.000 0.298 106 H C 1.826 177.107 175.328 -0.079 0.000 1.098 106 H CA 1.691 57.715 56.048 -0.039 0.000 1.315 106 H CB 0.094 29.863 29.762 0.012 0.000 1.382 106 H HN 0.273 nan 8.280 nan 0.000 0.523 107 L N -0.928 120.150 121.223 -0.242 0.000 2.554 107 L HA 0.110 4.452 4.340 0.003 0.000 0.225 107 L C 1.712 178.442 176.870 -0.234 0.000 1.104 107 L CA 1.013 55.654 54.840 -0.331 0.000 0.866 107 L CB 0.252 41.870 42.059 -0.735 0.000 1.047 107 L HN 0.401 nan 8.230 nan 0.000 0.468 108 T N -4.970 109.453 114.554 -0.219 0.000 2.975 108 T HA 0.204 4.556 4.350 0.003 0.000 0.257 108 T C 0.527 175.207 174.700 -0.033 0.000 1.003 108 T CA -0.120 61.899 62.100 -0.136 0.000 0.932 108 T CB 0.137 68.884 68.868 -0.202 0.000 1.087 108 T HN -0.116 nan 8.240 nan 0.000 0.512 109 V N 3.571 123.481 119.914 -0.007 0.000 2.427 109 V HA 0.296 4.418 4.120 0.003 0.000 0.268 109 V C 0.118 176.218 176.094 0.010 0.000 1.046 109 V CA -0.484 61.828 62.300 0.020 0.000 0.970 109 V CB 0.541 32.390 31.823 0.043 0.000 1.001 109 V HN 0.279 nan 8.190 nan 0.000 0.476 110 K N 3.840 124.244 120.400 0.007 0.000 2.518 110 K HA 0.436 4.758 4.320 0.003 0.000 0.244 110 K C -0.078 176.526 176.600 0.006 0.000 1.232 110 K CA 0.154 56.442 56.287 0.001 0.000 1.189 110 K CB 0.641 33.139 32.500 -0.004 0.000 1.737 110 K HN 0.632 nan 8.250 nan 0.000 0.333 111 S N 0.233 115.940 115.700 0.013 0.000 2.552 111 S HA 0.242 4.714 4.470 0.003 0.000 0.272 111 S C -0.651 173.964 174.600 0.025 0.000 1.150 111 S CA -0.610 57.599 58.200 0.014 0.000 0.849 111 S CB 1.092 64.299 63.200 0.012 0.000 1.113 111 S HN 0.301 nan 8.310 nan 0.000 0.458 112 D N 1.543 121.955 120.400 0.020 0.000 2.354 112 D HA 0.156 4.798 4.640 0.003 0.000 0.209 112 D C 0.000 176.313 176.300 0.022 0.000 1.015 112 D CA 0.399 54.416 54.000 0.027 0.000 0.867 112 D CB 0.242 41.051 40.800 0.016 0.000 0.933 112 D HN 0.424 nan 8.370 nan 0.000 0.520 113 K N 1.697 122.107 120.400 0.016 0.000 2.355 113 K HA 0.169 4.491 4.320 0.003 0.000 0.270 113 K C -2.480 174.131 176.600 0.018 0.000 1.003 113 K CA -1.333 54.961 56.287 0.013 0.000 0.957 113 K CB 0.237 32.742 32.500 0.007 0.000 0.939 113 K HN -0.145 nan 8.250 nan 0.000 0.482 114 P HA -0.021 nan 4.420 nan 0.000 0.263 114 P C -1.064 176.246 177.300 0.018 0.000 1.195 114 P CA -0.006 63.110 63.100 0.026 0.000 0.762 114 P CB 0.547 32.267 31.700 0.033 0.000 0.799 115 V N 5.595 125.530 119.914 0.035 0.000 2.349 115 V HA 0.230 4.352 4.120 0.003 0.000 0.284 115 V C -0.087 176.044 176.094 0.061 0.000 1.014 115 V CA -0.502 61.812 62.300 0.023 0.000 0.826 115 V CB 1.892 33.753 31.823 0.063 0.000 1.009 115 V HN 0.198 nan 8.190 nan 0.000 0.431 116 V N 5.730 125.642 119.914 -0.003 0.000 2.378 116 V HA 0.500 4.622 4.120 0.003 0.000 0.288 116 V C -0.472 175.605 176.094 -0.029 0.000 1.016 116 V CA -0.550 61.772 62.300 0.036 0.000 0.840 116 V CB 1.527 33.360 31.823 0.016 0.000 0.994 116 V HN 0.613 nan 8.190 nan 0.000 0.431 117 F N 3.872 123.785 119.950 -0.062 0.000 2.394 117 F HA 0.650 5.179 4.527 0.004 0.000 0.340 117 F C 0.254 175.998 175.800 -0.095 0.000 1.105 117 F CA -0.127 57.822 58.000 -0.084 0.000 1.124 117 F CB 1.772 40.690 39.000 -0.137 0.000 1.145 117 F HN 0.307 nan 8.300 nan 0.000 0.505 118 V N 2.794 122.751 119.914 0.071 0.000 2.962 118 V HA 0.958 5.080 4.120 0.003 0.000 0.313 118 V C -1.128 174.990 176.094 0.040 0.000 1.099 118 V CA -0.367 61.942 62.300 0.016 0.000 0.971 118 V CB 1.731 33.548 31.823 -0.010 0.000 1.028 118 V HN 1.005 nan 8.190 nan 0.000 0.430 119 A N 3.929 126.754 122.820 0.008 0.000 2.529 119 A HA 1.078 5.400 4.320 0.003 0.000 0.296 119 A C -0.912 176.698 177.584 0.043 0.000 1.205 119 A CA -0.264 51.804 52.037 0.051 0.000 0.671 119 A CB 1.547 20.598 19.000 0.085 0.000 1.301 119 A HN 2.312 nan 8.150 nan 0.000 0.450 120 A N -0.666 122.194 122.820 0.066 0.000 2.488 120 A HA 0.608 4.930 4.320 0.003 0.000 0.298 120 A C 0.022 177.641 177.584 0.060 0.000 1.044 120 A CA -0.444 51.620 52.037 0.044 0.000 0.693 120 A CB 1.012 20.008 19.000 -0.007 0.000 1.272 120 A HN 0.696 nan 8.150 nan 0.000 0.402 121 M N 0.568 120.207 119.600 0.066 0.000 2.447 121 M HA 0.123 4.605 4.480 0.003 0.000 0.264 121 M C 0.767 177.060 176.300 -0.011 0.000 1.095 121 M CA 1.200 56.540 55.300 0.067 0.000 1.125 121 M CB -0.648 32.003 32.600 0.085 0.000 1.389 121 M HN 0.700 nan 8.290 nan 0.000 0.459 122 R N 0.635 121.096 120.500 -0.064 0.000 2.664 122 R HA 0.403 4.745 4.340 0.003 0.000 0.286 122 R C -2.328 173.819 176.300 -0.255 0.000 0.967 122 R CA -1.732 54.284 56.100 -0.141 0.000 0.933 122 R CB 1.085 31.342 30.300 -0.072 0.000 1.146 122 R HN -0.033 nan 8.270 nan 0.000 0.468 123 P HA -0.001 nan 4.420 nan 0.000 0.272 123 P C -0.084 177.105 177.300 -0.186 0.000 1.223 123 P CA 0.077 62.925 63.100 -0.419 0.000 0.784 123 P CB 0.952 32.324 31.700 -0.548 0.000 0.923 124 A N 2.607 125.349 122.820 -0.129 0.000 2.024 124 A HA -0.159 4.163 4.320 0.003 0.000 0.220 124 A C 1.750 179.304 177.584 -0.051 0.000 1.164 124 A CA 2.330 54.325 52.037 -0.070 0.000 0.643 124 A CB -1.740 17.232 19.000 -0.046 0.000 0.806 124 A HN 0.684 nan 8.150 nan 0.000 0.451 125 T N -3.062 111.462 114.554 -0.050 0.000 3.144 125 T HA 0.581 4.933 4.350 0.003 0.000 0.249 125 T C 0.584 175.270 174.700 -0.024 0.000 1.089 125 T CA 0.350 62.435 62.100 -0.026 0.000 0.989 125 T CB -0.287 68.576 68.868 -0.008 0.000 0.992 125 T HN 0.578 nan 8.240 nan 0.000 0.540 126 A N 1.254 124.050 122.820 -0.041 0.000 2.302 126 A HA 0.678 5.000 4.320 0.003 0.000 0.285 126 A C 0.222 177.794 177.584 -0.021 0.000 1.105 126 A CA -0.898 51.122 52.037 -0.029 0.000 0.816 126 A CB 0.159 19.132 19.000 -0.045 0.000 1.067 126 A HN 0.550 nan 8.150 nan 0.000 0.489 127 I N 1.322 121.886 120.570 -0.010 0.000 2.618 127 I HA 0.022 4.194 4.170 0.003 0.000 0.284 127 I C 0.668 176.779 176.117 -0.009 0.000 1.146 127 I CA 0.763 62.058 61.300 -0.007 0.000 1.425 127 I CB 0.407 38.406 38.000 -0.002 0.000 1.383 127 I HN 0.803 nan 8.210 nan 0.000 0.562 128 S N 3.685 119.379 115.700 -0.010 0.000 3.749 128 S HA -0.171 4.301 4.470 0.003 0.000 0.348 128 S C 0.279 174.870 174.600 -0.014 0.000 1.045 128 S CA 0.353 58.548 58.200 -0.009 0.000 1.051 128 S CB -1.100 62.097 63.200 -0.005 0.000 0.898 128 S HN 0.887 nan 8.310 nan 0.000 0.472 129 A N 1.363 124.170 122.820 -0.021 0.000 2.462 129 A HA 0.412 4.734 4.320 0.003 0.000 0.243 129 A C 1.230 178.801 177.584 -0.022 0.000 1.076 129 A CA 0.260 52.278 52.037 -0.031 0.000 0.773 129 A CB 0.272 19.247 19.000 -0.041 0.000 1.010 129 A HN 0.563 nan 8.150 nan 0.000 0.493 130 D N 2.226 122.614 120.400 -0.020 0.000 2.354 130 D HA -0.000 4.642 4.640 0.003 0.000 0.209 130 D C 1.454 177.746 176.300 -0.012 0.000 1.015 130 D CA 0.904 54.898 54.000 -0.010 0.000 0.867 130 D CB -0.681 40.121 40.800 0.004 0.000 0.933 130 D HN 0.558 nan 8.370 nan 0.000 0.520 131 G N 2.286 111.074 108.800 -0.020 0.000 2.514 131 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 131 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 131 G C -0.545 174.345 174.900 -0.016 0.000 1.198 131 G CA 1.030 46.119 45.100 -0.018 0.000 0.780 131 G HN 0.319 nan 8.290 nan 0.000 0.565 132 P HA -0.186 nan 4.420 nan 0.000 0.215 132 P C 2.032 179.323 177.300 -0.015 0.000 1.163 132 P CA 1.731 64.822 63.100 -0.015 0.000 0.894 132 P CB -0.125 31.566 31.700 -0.015 0.000 0.791 133 M N -1.008 118.583 119.600 -0.015 0.000 2.175 133 M HA -0.098 4.384 4.480 0.003 0.000 0.264 133 M C 1.446 177.735 176.300 -0.019 0.000 1.063 133 M CA 1.727 57.018 55.300 -0.016 0.000 1.119 133 M CB -1.178 31.413 32.600 -0.015 0.000 1.377 133 M HN -0.200 nan 8.290 nan 0.000 0.415 134 N N 0.253 118.943 118.700 -0.017 0.000 2.084 134 N HA -0.150 4.591 4.740 0.003 0.000 0.190 134 N C 1.652 177.149 175.510 -0.021 0.000 1.030 134 N CA 1.538 54.576 53.050 -0.020 0.000 0.849 134 N CB -0.779 37.700 38.487 -0.014 0.000 1.012 134 N HN 0.369 nan 8.380 nan 0.000 0.423 135 L N 0.679 121.891 121.223 -0.018 0.000 2.046 135 L HA -0.027 4.315 4.340 0.003 0.000 0.208 135 L C 1.986 178.845 176.870 -0.019 0.000 1.077 135 L CA 1.189 56.018 54.840 -0.018 0.000 0.747 135 L CB -0.774 41.275 42.059 -0.016 0.000 0.896 135 L HN 0.074 nan 8.230 nan 0.000 0.432 136 L N -0.217 120.995 121.223 -0.018 0.000 2.046 136 L HA -0.204 4.138 4.340 0.003 0.000 0.208 136 L C 2.416 179.273 176.870 -0.021 0.000 1.077 136 L CA 1.842 56.672 54.840 -0.018 0.000 0.747 136 L CB -0.752 41.297 42.059 -0.016 0.000 0.896 136 L HN 0.421 nan 8.230 nan 0.000 0.432 137 E N -0.885 119.301 120.200 -0.024 0.000 2.106 137 E HA -0.153 4.199 4.350 0.003 0.000 0.192 137 E C 2.160 178.744 176.600 -0.027 0.000 0.984 137 E CA 0.943 57.325 56.400 -0.030 0.000 0.806 137 E CB -0.243 29.435 29.700 -0.037 0.000 0.750 137 E HN 0.616 nan 8.360 nan 0.000 0.458 138 A N 0.973 123.778 122.820 -0.024 0.000 1.902 138 A HA -0.133 4.189 4.320 0.003 0.000 0.217 138 A C 2.475 180.050 177.584 -0.015 0.000 1.181 138 A CA 1.062 53.087 52.037 -0.019 0.000 0.623 138 A CB -0.564 18.423 19.000 -0.022 0.000 0.818 138 A HN 0.111 nan 8.150 nan 0.000 0.443 139 V N -0.025 119.878 119.914 -0.018 0.000 2.427 139 V HA -0.216 3.906 4.120 0.003 0.000 0.248 139 V C 2.637 178.725 176.094 -0.010 0.000 1.051 139 V CA 2.159 64.449 62.300 -0.016 0.000 1.048 139 V CB -0.768 31.044 31.823 -0.017 0.000 0.666 139 V HN 0.668 nan 8.190 nan 0.000 0.456 140 R N -0.116 120.376 120.500 -0.014 0.000 2.075 140 R HA -0.124 4.218 4.340 0.003 0.000 0.232 140 R C 2.203 178.500 176.300 -0.005 0.000 1.126 140 R CA 1.601 57.693 56.100 -0.014 0.000 0.963 140 R CB -0.245 30.040 30.300 -0.025 0.000 0.858 140 R HN 0.390 nan 8.270 nan 0.000 0.435 141 V N 1.095 121.008 119.914 -0.002 0.000 2.295 141 V HA -0.209 3.913 4.120 0.003 0.000 0.246 141 V C 2.502 178.628 176.094 0.054 0.000 1.049 141 V CA 1.952 64.269 62.300 0.028 0.000 1.024 141 V CB -0.745 31.095 31.823 0.029 0.000 0.648 141 V HN 0.543 nan 8.190 nan 0.000 0.447 142 A N 0.342 123.180 122.820 0.030 0.000 1.972 142 A HA -0.075 4.247 4.320 0.003 0.000 0.219 142 A C 2.260 179.856 177.584 0.021 0.000 1.169 142 A CA 1.849 53.900 52.037 0.024 0.000 0.635 142 A CB -0.910 18.090 19.000 0.001 0.000 0.810 142 A HN 0.570 nan 8.150 nan 0.000 0.446 143 G N -1.301 107.508 108.800 0.015 0.000 2.880 143 G HA2 0.061 4.023 3.960 0.003 0.000 0.209 143 G HA3 0.061 4.023 3.960 0.003 0.000 0.209 143 G C 0.332 175.243 174.900 0.019 0.000 1.157 143 G CA 0.358 45.465 45.100 0.011 0.000 0.779 143 G HN 0.449 nan 8.290 nan 0.000 0.539 144 D N 0.759 121.180 120.400 0.034 0.000 2.304 144 D HA 0.085 4.727 4.640 0.003 0.000 0.250 144 D C 1.462 177.793 176.300 0.052 0.000 1.107 144 D CA -0.422 53.605 54.000 0.045 0.000 0.885 144 D CB 1.285 42.127 40.800 0.070 0.000 1.192 144 D HN 0.080 nan 8.370 nan 0.000 0.436 145 K N 3.257 123.679 120.400 0.037 0.000 2.211 145 K HA -0.175 4.147 4.320 0.003 0.000 0.203 145 K C 1.321 177.936 176.600 0.026 0.000 1.050 145 K CA 1.088 57.390 56.287 0.025 0.000 0.945 145 K CB -0.335 32.174 32.500 0.015 0.000 0.732 145 K HN 0.526 nan 8.250 nan 0.000 0.451 146 Q N 0.976 120.809 119.800 0.054 0.000 2.364 146 Q HA 0.036 4.378 4.340 0.003 0.000 0.207 146 Q C 1.473 177.443 176.000 -0.049 0.000 0.970 146 Q CA 1.035 56.860 55.803 0.037 0.000 0.888 146 Q CB -0.033 28.797 28.738 0.154 0.000 0.951 146 Q HN 0.329 nan 8.270 nan 0.000 0.469 147 S N 0.231 115.958 115.700 0.044 0.000 2.527 147 S HA 0.038 4.510 4.470 0.003 0.000 0.222 147 S C 0.511 175.088 174.600 -0.037 0.000 0.985 147 S CA 0.080 58.289 58.200 0.015 0.000 0.921 147 S CB 0.097 63.386 63.200 0.148 0.000 0.772 147 S HN 0.275 nan 8.310 nan 0.000 0.529 148 R N 0.750 121.233 120.500 -0.029 0.000 2.679 148 R HA 0.307 4.649 4.340 0.003 0.000 0.268 148 R C 1.246 177.531 176.300 -0.026 0.000 1.044 148 R CA 0.620 56.711 56.100 -0.016 0.000 1.105 148 R CB -0.069 30.227 30.300 -0.007 0.000 0.989 148 R HN 0.285 nan 8.270 nan 0.000 0.447 149 G N 1.798 110.605 108.800 0.012 0.000 2.283 149 G HA2 -0.340 3.622 3.960 0.003 0.000 0.280 149 G HA3 -0.340 3.622 3.960 0.003 0.000 0.280 149 G C 0.536 175.478 174.900 0.070 0.000 1.029 149 G CA 0.566 45.701 45.100 0.058 0.000 0.840 149 G HN 0.678 nan 8.290 nan 0.000 0.505 150 R N -0.386 120.105 120.500 -0.015 0.000 2.437 150 R HA 0.457 4.799 4.340 0.003 0.000 0.257 150 R C 1.425 177.587 176.300 -0.230 0.000 0.927 150 R CA 0.453 56.507 56.100 -0.078 0.000 1.078 150 R CB 0.564 30.787 30.300 -0.129 0.000 1.161 150 R HN 1.449 nan 8.270 nan 0.000 0.529 151 G N 0.658 109.250 108.800 -0.347 0.000 2.757 151 G HA2 -0.233 3.729 3.960 0.003 0.000 0.638 151 G HA3 -0.233 3.729 3.960 0.003 0.000 0.638 151 G C -0.459 174.437 174.900 -0.007 0.000 1.344 151 G CA -0.867 43.940 45.100 -0.488 0.000 0.855 151 G HN -0.011 nan 8.290 nan 0.000 0.537 152 V N 1.195 121.261 119.914 0.253 0.000 2.655 152 V HA 0.483 4.605 4.120 0.003 0.000 0.300 152 V C 1.112 177.269 176.094 0.105 0.000 1.044 152 V CA 0.758 63.180 62.300 0.203 0.000 1.095 152 V CB 1.032 33.013 31.823 0.264 0.000 0.952 152 V HN 0.681 nan 8.190 nan 0.000 0.485 153 M N 4.333 124.005 119.600 0.121 0.000 2.662 153 M HA 0.608 5.090 4.480 0.003 0.000 0.310 153 M C -1.139 175.218 176.300 0.094 0.000 1.204 153 M CA -0.781 54.571 55.300 0.086 0.000 0.891 153 M CB 2.391 35.055 32.600 0.106 0.000 1.732 153 M HN 0.288 nan 8.290 nan 0.000 0.467 154 V N 2.439 122.371 119.914 0.029 0.000 2.407 154 V HA 0.452 4.574 4.120 0.003 0.000 0.291 154 V C -0.738 175.327 176.094 -0.049 0.000 1.018 154 V CA -0.744 61.535 62.300 -0.035 0.000 0.842 154 V CB 1.800 33.517 31.823 -0.176 0.000 0.996 154 V HN 0.610 nan 8.190 nan 0.000 0.426 155 V N 6.865 126.751 119.914 -0.047 0.000 2.398 155 V HA 0.663 4.785 4.120 0.003 0.000 0.286 155 V C -0.267 175.776 176.094 -0.086 0.000 1.026 155 V CA -0.429 61.837 62.300 -0.057 0.000 0.868 155 V CB 1.570 33.376 31.823 -0.030 0.000 0.982 155 V HN 0.774 nan 8.190 nan 0.000 0.443 156 I N 3.812 124.329 120.570 -0.088 0.000 2.746 156 I HA 0.302 4.474 4.170 0.003 0.000 0.290 156 I C 0.072 176.163 176.117 -0.043 0.000 1.600 156 I CA -0.337 60.929 61.300 -0.057 0.000 1.019 156 I CB 1.658 39.619 38.000 -0.066 0.000 1.426 156 I HN 0.837 nan 8.210 nan 0.000 0.460 157 N N 5.082 123.769 118.700 -0.021 0.000 2.727 157 N HA -0.182 4.560 4.740 0.003 0.000 0.249 157 N C -0.297 175.163 175.510 -0.083 0.000 1.048 157 N CA 1.156 54.190 53.050 -0.027 0.000 0.714 157 N CB -0.547 37.947 38.487 0.012 0.000 0.959 157 N HN 0.891 nan 8.380 nan 0.000 0.544 158 D N -2.447 117.902 120.400 -0.086 0.000 2.978 158 D HA -0.198 4.444 4.640 0.003 0.000 0.205 158 D C -0.360 175.834 176.300 -0.177 0.000 1.093 158 D CA 1.240 55.177 54.000 -0.105 0.000 1.006 158 D CB -0.530 40.220 40.800 -0.085 0.000 1.116 158 D HN 0.539 nan 8.370 nan 0.000 0.419 159 R N 0.244 120.590 120.500 -0.257 0.000 2.664 159 R HA 0.702 5.044 4.340 0.003 0.000 0.286 159 R C 0.432 176.586 176.300 -0.243 0.000 0.967 159 R CA -0.702 55.133 56.100 -0.442 0.000 0.933 159 R CB 1.184 30.853 30.300 -1.052 0.000 1.146 159 R HN 0.092 nan 8.270 nan 0.000 0.468 160 I N 1.032 121.518 120.570 -0.141 0.000 2.355 160 I HA 0.408 4.580 4.170 0.003 0.000 0.288 160 I C 0.523 176.747 176.117 0.180 0.000 0.999 160 I CA -0.573 60.740 61.300 0.021 0.000 1.163 160 I CB 2.030 40.055 38.000 0.042 0.000 1.316 160 I HN 0.571 nan 8.210 nan 0.000 0.454 161 G N 3.151 112.064 108.800 0.188 0.000 2.448 161 G HA2 0.434 4.396 3.960 0.003 0.000 0.324 161 G HA3 0.434 4.396 3.960 0.003 0.000 0.324 161 G C -0.856 174.116 174.900 0.120 0.000 1.203 161 G CA -0.460 44.793 45.100 0.255 0.000 0.954 161 G HN 0.470 nan 8.290 nan 0.000 0.480 162 S N 0.282 116.037 115.700 0.091 0.000 2.548 162 S HA 0.401 4.873 4.470 0.003 0.000 0.277 162 S C 1.724 176.224 174.600 -0.167 0.000 1.315 162 S CA 0.237 58.399 58.200 -0.064 0.000 1.050 162 S CB 0.962 64.086 63.200 -0.126 0.000 0.918 162 S HN 1.166 nan 8.310 nan 0.000 0.497 163 A N 4.828 127.477 122.820 -0.284 0.000 2.024 163 A HA -0.100 4.222 4.320 0.003 0.000 0.220 163 A C 2.065 179.485 177.584 -0.272 0.000 1.164 163 A CA 1.818 53.701 52.037 -0.256 0.000 0.643 163 A CB -0.538 18.303 19.000 -0.265 0.000 0.806 163 A HN 0.873 nan 8.150 nan 0.000 0.451 164 R N -1.656 118.486 120.500 -0.596 0.000 2.115 164 R HA -0.066 4.276 4.340 0.003 0.000 0.226 164 R C 1.180 177.058 176.300 -0.702 0.000 1.100 164 R CA 1.754 57.429 56.100 -0.709 0.000 0.980 164 R CB -0.482 29.387 30.300 -0.718 0.000 0.875 164 R HN 0.543 nan 8.270 nan 0.000 0.445 165 Y N -1.270 118.853 120.300 -0.296 0.000 2.535 165 Y HA 0.334 4.886 4.550 0.003 0.000 0.266 165 Y C 0.532 176.324 175.900 -0.180 0.000 1.088 165 Y CA -1.391 56.547 58.100 -0.271 0.000 1.285 165 Y CB -0.219 38.145 38.460 -0.161 0.000 1.166 165 Y HN -0.071 nan 8.280 nan 0.000 0.525 166 I N 0.531 121.151 120.570 0.082 0.000 2.754 166 I HA 0.252 4.424 4.170 0.003 0.000 0.285 166 I C 0.455 176.717 176.117 0.241 0.000 1.166 166 I CA 0.730 62.130 61.300 0.166 0.000 1.417 166 I CB 0.733 38.848 38.000 0.190 0.000 1.382 166 I HN 0.102 nan 8.210 nan 0.000 0.588 167 T N 5.978 120.696 114.554 0.273 0.000 2.885 167 T HA 0.262 4.614 4.350 0.003 0.000 0.322 167 T C -1.085 173.645 174.700 0.049 0.000 1.387 167 T CA -0.958 61.281 62.100 0.231 0.000 1.041 167 T CB 0.744 69.700 68.868 0.146 0.000 1.287 167 T HN 0.631 nan 8.240 nan 0.000 0.491 168 K N 2.437 122.746 120.400 -0.153 0.000 2.338 168 K HA 0.296 4.618 4.320 0.003 0.000 0.290 168 K C 1.346 177.786 176.600 -0.266 0.000 1.069 168 K CA 0.272 56.205 56.287 -0.590 0.000 0.941 168 K CB 0.321 32.507 32.500 -0.524 0.000 1.023 168 K HN 0.739 nan 8.250 nan 0.000 0.477 169 T N 0.496 114.910 114.554 -0.234 0.000 3.037 169 T HA 0.054 4.405 4.350 0.003 0.000 0.251 169 T C 0.510 175.148 174.700 -0.102 0.000 1.079 169 T CA -0.133 61.897 62.100 -0.116 0.000 1.067 169 T CB 0.080 68.905 68.868 -0.072 0.000 0.948 169 T HN 0.418 nan 8.240 nan 0.000 0.496 170 N N -0.035 118.583 118.700 -0.136 0.000 2.238 170 N HA 0.566 5.308 4.740 0.003 0.000 0.302 170 N C 0.880 176.333 175.510 -0.094 0.000 1.072 170 N CA 0.075 53.072 53.050 -0.089 0.000 0.792 170 N CB 2.199 40.647 38.487 -0.064 0.000 1.425 170 N HN 0.102 nan 8.380 nan 0.000 0.478 171 A N 1.885 124.671 122.820 -0.058 0.000 1.969 171 A HA -0.015 4.307 4.320 0.003 0.000 0.218 171 A C 1.155 178.727 177.584 -0.020 0.000 1.169 171 A CA 1.594 53.606 52.037 -0.041 0.000 0.635 171 A CB 0.021 19.004 19.000 -0.028 0.000 0.810 171 A HN 0.622 nan 8.150 nan 0.000 0.445 172 S N -1.567 114.125 115.700 -0.014 0.000 2.817 172 S HA 0.117 4.589 4.470 0.003 0.000 0.262 172 S C 0.529 175.138 174.600 0.015 0.000 1.051 172 S CA 0.211 58.418 58.200 0.012 0.000 1.185 172 S CB 0.284 63.495 63.200 0.018 0.000 1.152 172 S HN 0.740 nan 8.310 nan 0.000 0.653 173 T N 0.112 114.666 114.554 -0.000 0.000 2.902 173 T HA 0.575 4.927 4.350 0.003 0.000 0.280 173 T C 1.204 175.918 174.700 0.023 0.000 0.992 173 T CA -0.730 61.376 62.100 0.010 0.000 1.015 173 T CB 0.696 69.566 68.868 0.004 0.000 1.044 173 T HN 0.024 nan 8.240 nan 0.000 0.520 174 L N 0.598 121.842 121.223 0.035 0.000 2.217 174 L HA 0.024 4.366 4.340 0.003 0.000 0.211 174 L C 1.835 178.752 176.870 0.078 0.000 1.107 174 L CA 1.183 56.057 54.840 0.056 0.000 0.783 174 L CB -0.367 41.716 42.059 0.040 0.000 0.919 174 L HN 0.824 nan 8.230 nan 0.000 0.442 175 D N -1.847 118.588 120.400 0.059 0.000 2.561 175 D HA -0.069 4.573 4.640 0.003 0.000 0.232 175 D C 1.500 177.843 176.300 0.072 0.000 1.198 175 D CA 0.177 54.225 54.000 0.080 0.000 0.826 175 D CB 0.270 41.108 40.800 0.062 0.000 0.992 175 D HN -0.018 nan 8.370 nan 0.000 0.490 176 T N -0.423 114.143 114.554 0.019 0.000 2.788 176 T HA -0.091 4.261 4.350 0.003 0.000 0.268 176 T C 0.328 174.920 174.700 -0.180 0.000 1.044 176 T CA 0.503 62.530 62.100 -0.122 0.000 1.139 176 T CB -0.396 68.314 68.868 -0.262 0.000 0.867 176 T HN 0.079 nan 8.240 nan 0.000 0.454 177 F N 2.956 122.962 119.950 0.094 0.000 2.466 177 F HA 0.456 4.985 4.527 0.004 0.000 0.363 177 F C 0.958 176.884 175.800 0.210 0.000 1.109 177 F CA -0.155 57.921 58.000 0.127 0.000 1.161 177 F CB 0.311 39.386 39.000 0.125 0.000 1.117 177 F HN -0.016 nan 8.300 nan 0.000 0.539 178 R N 1.757 122.397 120.500 0.233 0.000 2.764 178 R HA 0.823 5.165 4.340 0.003 0.000 0.270 178 R C -1.295 174.985 176.300 -0.033 0.000 1.014 178 R CA -1.336 54.818 56.100 0.090 0.000 0.904 178 R CB 2.024 32.343 30.300 0.032 0.000 1.236 178 R HN 0.477 nan 8.270 nan 0.000 0.466 179 A N 1.659 124.348 122.820 -0.219 0.000 2.893 179 A HA 0.261 4.583 4.320 0.003 0.000 0.333 179 A C 0.050 177.498 177.584 -0.227 0.000 1.152 179 A CA -0.718 51.211 52.037 -0.181 0.000 0.782 179 A CB 0.089 18.985 19.000 -0.175 0.000 1.108 179 A HN 0.766 nan 8.150 nan 0.000 0.469 180 N N 1.019 119.626 118.700 -0.156 0.000 2.037 180 N HA -0.194 4.548 4.740 0.003 0.000 0.196 180 N C 1.052 176.471 175.510 -0.150 0.000 1.034 180 N CA 1.881 54.849 53.050 -0.136 0.000 0.861 180 N CB 0.197 38.629 38.487 -0.091 0.000 1.039 180 N HN 0.708 nan 8.380 nan 0.000 0.427 181 E N 0.465 120.564 120.200 -0.167 0.000 2.250 181 E HA -0.033 4.319 4.350 0.003 0.000 0.192 181 E C 1.003 177.460 176.600 -0.238 0.000 0.986 181 E CA 0.564 56.858 56.400 -0.177 0.000 0.849 181 E CB 0.104 29.704 29.700 -0.166 0.000 0.797 181 E HN 0.466 nan 8.360 nan 0.000 0.482 182 E N -0.082 119.922 120.200 -0.327 0.000 2.476 182 E HA 0.248 4.600 4.350 0.003 0.000 0.199 182 E C 0.802 177.251 176.600 -0.251 0.000 1.021 182 E CA 0.441 56.593 56.400 -0.414 0.000 0.907 182 E CB 0.647 29.791 29.700 -0.927 0.000 0.974 182 E HN 0.205 nan 8.360 nan 0.000 0.489 183 G N 0.359 109.004 108.800 -0.258 0.000 2.749 183 G HA2 -0.296 3.666 3.960 0.003 0.000 0.242 183 G HA3 -0.296 3.666 3.960 0.003 0.000 0.242 183 G C -0.815 173.925 174.900 -0.265 0.000 1.364 183 G CA -0.455 44.480 45.100 -0.276 0.000 0.888 183 G HN 0.118 nan 8.290 nan 0.000 0.566 184 Y N -0.700 119.637 120.300 0.060 0.000 2.403 184 Y HA 0.574 5.126 4.550 0.004 0.000 0.323 184 Y C 1.803 177.771 175.900 0.114 0.000 1.226 184 Y CA -0.755 57.396 58.100 0.086 0.000 1.235 184 Y CB 1.131 39.630 38.460 0.065 0.000 1.248 184 Y HN 0.396 nan 8.280 nan 0.000 0.489 185 L N 1.040 122.457 121.223 0.323 0.000 2.156 185 L HA 0.119 4.461 4.340 0.003 0.000 0.208 185 L C 1.032 178.107 176.870 0.342 0.000 1.095 185 L CA 1.189 56.212 54.840 0.304 0.000 0.770 185 L CB -0.380 41.869 42.059 0.316 0.000 0.914 185 L HN 0.872 nan 8.230 nan 0.000 0.439 186 G N -1.120 107.826 108.800 0.243 0.000 2.428 186 G HA2 0.460 4.422 3.960 0.003 0.000 0.304 186 G HA3 0.460 4.422 3.960 0.003 0.000 0.304 186 G C -1.753 173.142 174.900 -0.009 0.000 1.303 186 G CA 0.097 45.253 45.100 0.092 0.000 0.825 186 G HN -0.116 nan 8.290 nan 0.000 0.484 187 V N -2.569 117.316 119.914 -0.049 0.000 3.114 187 V HA 0.867 4.989 4.120 0.003 0.000 0.308 187 V C -1.008 175.076 176.094 -0.018 0.000 1.168 187 V CA -1.229 61.028 62.300 -0.072 0.000 1.015 187 V CB 1.831 33.613 31.823 -0.068 0.000 1.050 187 V HN 0.813 nan 8.190 nan 0.000 0.433 188 I N 4.081 124.628 120.570 -0.037 0.000 2.382 188 I HA 0.601 4.773 4.170 0.003 0.000 0.285 188 I C -0.845 175.294 176.117 0.037 0.000 1.007 188 I CA -0.256 61.046 61.300 0.002 0.000 1.142 188 I CB 1.522 39.493 38.000 -0.050 0.000 1.289 188 I HN 0.404 nan 8.210 nan 0.000 0.453 189 I N 5.058 125.710 120.570 0.137 0.000 2.499 189 I HA 0.375 4.547 4.170 0.003 0.000 0.288 189 I C 0.846 177.043 176.117 0.133 0.000 1.048 189 I CA -0.690 60.668 61.300 0.096 0.000 1.062 189 I CB 1.324 39.337 38.000 0.022 0.000 1.238 189 I HN 0.788 nan 8.210 nan 0.000 0.426 190 G N 6.426 115.263 108.800 0.061 0.000 2.323 190 G HA2 -0.307 3.655 3.960 0.003 0.000 0.292 190 G HA3 -0.307 3.655 3.960 0.003 0.000 0.292 190 G C 0.563 175.486 174.900 0.038 0.000 1.040 190 G CA 0.471 45.601 45.100 0.050 0.000 0.942 190 G HN 0.822 nan 8.290 nan 0.000 0.506 191 N N -1.894 116.817 118.700 0.018 0.000 2.714 191 N HA -0.206 4.536 4.740 0.003 0.000 0.250 191 N C 0.380 175.872 175.510 -0.030 0.000 1.117 191 N CA 2.013 55.059 53.050 -0.007 0.000 0.719 191 N CB -0.553 37.928 38.487 -0.009 0.000 1.081 191 N HN 1.116 nan 8.380 nan 0.000 0.557 192 R N 0.436 120.917 120.500 -0.030 0.000 2.628 192 R HA 0.572 4.914 4.340 0.003 0.000 0.288 192 R C -0.673 175.500 176.300 -0.211 0.000 0.980 192 R CA -0.595 55.414 56.100 -0.152 0.000 0.891 192 R CB 1.226 31.392 30.300 -0.223 0.000 1.188 192 R HN 0.059 nan 8.270 nan 0.000 0.450 193 I N 4.311 124.700 120.570 -0.301 0.000 2.342 193 I HA 0.226 4.398 4.170 0.003 0.000 0.291 193 I C -0.899 174.956 176.117 -0.438 0.000 1.010 193 I CA -0.591 60.523 61.300 -0.311 0.000 1.308 193 I CB 0.976 38.783 38.000 -0.321 0.000 1.400 193 I HN 0.590 nan 8.210 nan 0.000 0.488 194 Y N 5.908 126.076 120.300 -0.219 0.000 2.575 194 Y HA 0.361 4.913 4.550 0.003 0.000 0.326 194 Y C -0.527 175.292 175.900 -0.136 0.000 0.979 194 Y CA -0.677 57.353 58.100 -0.116 0.000 1.286 194 Y CB 0.520 38.944 38.460 -0.060 0.000 1.093 194 Y HN 0.352 nan 8.280 nan 0.000 0.501 195 Y N 2.374 122.749 120.300 0.124 0.000 2.335 195 Y HA 0.139 4.691 4.550 0.003 0.000 0.331 195 Y C 1.102 177.068 175.900 0.111 0.000 1.094 195 Y CA -0.064 58.097 58.100 0.102 0.000 1.253 195 Y CB 1.205 39.704 38.460 0.064 0.000 1.203 195 Y HN 0.635 nan 8.280 nan 0.000 0.508 196 Q N 1.073 121.050 119.800 0.296 0.000 2.471 196 Q HA 0.212 4.554 4.340 0.003 0.000 0.241 196 Q C -0.259 175.839 176.000 0.163 0.000 0.886 196 Q CA 0.227 56.147 55.803 0.195 0.000 0.953 196 Q CB 0.775 29.610 28.738 0.162 0.000 1.108 196 Q HN 0.558 nan 8.270 nan 0.000 0.575 197 N N 0.392 119.202 118.700 0.183 0.000 2.405 197 N HA 0.453 5.195 4.740 0.003 0.000 0.285 197 N C -1.232 174.353 175.510 0.124 0.000 1.262 197 N CA -0.520 52.613 53.050 0.138 0.000 0.773 197 N CB 1.951 40.519 38.487 0.136 0.000 1.490 197 N HN -0.068 nan 8.380 nan 0.000 0.486 198 R N 0.905 121.465 120.500 0.100 0.000 2.532 198 R HA 0.463 4.804 4.340 0.003 0.000 0.297 198 R C -0.006 176.369 176.300 0.126 0.000 0.984 198 R CA -0.711 55.439 56.100 0.083 0.000 0.884 198 R CB 1.913 32.244 30.300 0.052 0.000 1.182 198 R HN 0.617 nan 8.270 nan 0.000 0.442 199 I N -0.921 119.740 120.570 0.151 0.000 2.754 199 I HA 0.154 4.326 4.170 0.003 0.000 0.285 199 I C 0.029 176.251 176.117 0.176 0.000 1.166 199 I CA 0.097 61.519 61.300 0.203 0.000 1.417 199 I CB 0.708 38.794 38.000 0.144 0.000 1.382 199 I HN 0.446 nan 8.210 nan 0.000 0.588 200 D N 5.442 125.949 120.400 0.178 0.000 3.139 200 D HA 0.281 4.923 4.640 0.003 0.000 0.268 200 D C -0.720 175.647 176.300 0.111 0.000 1.322 200 D CA -0.057 54.014 54.000 0.119 0.000 0.940 200 D CB 0.134 40.993 40.800 0.098 0.000 1.050 200 D HN 0.414 nan 8.370 nan 0.000 0.503 201 K N 0.347 120.815 120.400 0.114 0.000 2.512 201 K HA 0.394 4.716 4.320 0.003 0.000 0.263 201 K C -0.225 176.381 176.600 0.010 0.000 0.966 201 K CA -0.799 55.532 56.287 0.072 0.000 0.851 201 K CB 1.829 34.405 32.500 0.126 0.000 1.395 201 K HN 0.088 nan 8.250 nan 0.000 0.440 202 L N 2.294 123.413 121.223 -0.173 0.000 2.417 202 L HA 0.296 4.638 4.340 0.003 0.000 0.268 202 L C 0.161 176.972 176.870 -0.099 0.000 1.158 202 L CA 0.086 54.730 54.840 -0.326 0.000 0.819 202 L CB 0.117 41.757 42.059 -0.698 0.000 1.112 202 L HN 0.801 nan 8.230 nan 0.000 0.458 203 H N -1.436 117.578 119.070 -0.094 0.000 2.904 203 H HA 0.294 4.852 4.556 0.003 0.000 0.290 203 H C 0.220 175.446 175.328 -0.169 0.000 1.437 203 H CA -0.502 55.406 56.048 -0.232 0.000 1.147 203 H CB 0.295 29.638 29.762 -0.699 0.000 1.824 203 H HN 0.675 nan 8.280 nan 0.000 0.505 204 T N -1.907 112.654 114.554 0.011 0.000 12.930 204 T HA -0.420 3.932 4.350 0.003 0.000 0.400 204 T C 1.862 176.557 174.700 -0.010 0.000 1.463 204 T CA 4.227 66.345 62.100 0.031 0.000 2.252 204 T CB -2.504 66.439 68.868 0.126 0.000 2.673 204 T HN 1.616 nan 8.240 nan 0.000 0.523 205 T N 0.058 114.602 114.554 -0.017 0.000 2.977 205 T HA 0.015 4.367 4.350 0.003 0.000 0.271 205 T C 1.663 176.321 174.700 -0.070 0.000 1.105 205 T CA 1.257 63.333 62.100 -0.040 0.000 1.116 205 T CB -0.297 68.552 68.868 -0.033 0.000 0.878 205 T HN 0.686 nan 8.240 nan 0.000 0.509 206 R N 0.960 121.390 120.500 -0.116 0.000 2.432 206 R HA 0.381 4.723 4.340 0.003 0.000 0.260 206 R C 0.748 177.018 176.300 -0.049 0.000 0.935 206 R CA -0.063 55.967 56.100 -0.117 0.000 1.080 206 R CB -0.012 30.168 30.300 -0.200 0.000 1.155 206 R HN 0.420 nan 8.270 nan 0.000 0.531 207 S N 0.770 116.477 115.700 0.011 0.000 2.562 207 S HA 0.170 4.642 4.470 0.003 0.000 0.275 207 S C 1.412 175.965 174.600 -0.078 0.000 1.281 207 S CA -0.583 57.692 58.200 0.125 0.000 1.045 207 S CB 1.450 64.746 63.200 0.161 0.000 0.962 207 S HN 0.104 nan 8.310 nan 0.000 0.503 208 V N 2.644 122.382 119.914 -0.292 0.000 3.406 208 V HA 0.393 4.515 4.120 0.003 0.000 0.263 208 V C 0.146 175.917 176.094 -0.539 0.000 1.172 208 V CA 0.202 62.253 62.300 -0.415 0.000 1.140 208 V CB -1.183 30.369 31.823 -0.452 0.000 0.784 208 V HN 0.667 nan 8.190 nan 0.000 0.467 209 F N 2.271 122.052 119.950 -0.281 0.000 2.502 209 F HA 0.499 5.028 4.527 0.003 0.000 0.371 209 F C 0.512 176.188 175.800 -0.208 0.000 1.083 209 F CA -0.333 57.483 58.000 -0.307 0.000 1.174 209 F CB 0.072 38.784 39.000 -0.480 0.000 1.096 209 F HN 0.051 nan 8.300 nan 0.000 0.545 210 D N 3.366 123.759 120.400 -0.011 0.000 2.481 210 D HA 0.270 4.912 4.640 0.003 0.000 0.246 210 D C 0.440 176.749 176.300 0.014 0.000 1.109 210 D CA -0.181 53.814 54.000 -0.009 0.000 0.845 210 D CB 2.009 42.798 40.800 -0.018 0.000 1.160 210 D HN 0.380 nan 8.370 nan 0.000 0.534 211 V N 1.808 121.736 119.914 0.024 0.000 3.621 211 V HA 0.379 4.501 4.120 0.003 0.000 0.285 211 V C 0.768 176.903 176.094 0.068 0.000 1.346 211 V CA -0.270 62.067 62.300 0.062 0.000 1.104 211 V CB -0.380 31.513 31.823 0.118 0.000 0.913 211 V HN 0.161 nan 8.190 nan 0.000 0.432 212 R N 1.910 122.438 120.500 0.048 0.000 2.449 212 R HA 0.529 4.871 4.340 0.003 0.000 0.296 212 R C 1.417 177.741 176.300 0.040 0.000 1.047 212 R CA 1.211 57.338 56.100 0.045 0.000 1.018 212 R CB 0.346 30.665 30.300 0.031 0.000 0.962 212 R HN 0.648 nan 8.270 nan 0.000 0.428 213 G N 1.755 110.580 108.800 0.043 0.000 2.254 213 G HA2 -0.258 3.704 3.960 0.003 0.000 0.225 213 G HA3 -0.258 3.704 3.960 0.003 0.000 0.225 213 G C 0.019 174.945 174.900 0.043 0.000 1.003 213 G CA -0.443 44.679 45.100 0.037 0.000 0.622 213 G HN 0.423 nan 8.290 nan 0.000 0.507 214 L N 1.490 122.746 121.223 0.055 0.000 2.371 214 L HA 0.538 4.880 4.340 0.003 0.000 0.272 214 L C 1.849 178.756 176.870 0.062 0.000 1.124 214 L CA 0.617 55.494 54.840 0.062 0.000 0.816 214 L CB 1.469 43.576 42.059 0.080 0.000 1.129 214 L HN 0.391 nan 8.230 nan 0.000 0.448 215 T N -3.664 110.923 114.554 0.054 0.000 2.958 215 T HA 0.163 4.515 4.350 0.003 0.000 0.256 215 T C 0.389 175.116 174.700 0.045 0.000 0.983 215 T CA 0.132 62.260 62.100 0.046 0.000 0.924 215 T CB 0.376 69.265 68.868 0.036 0.000 1.136 215 T HN 0.571 nan 8.240 nan 0.000 0.506 216 S N 0.468 116.199 115.700 0.051 0.000 2.618 216 S HA 0.829 5.301 4.470 0.003 0.000 0.277 216 S C -1.372 173.267 174.600 0.065 0.000 1.138 216 S CA -0.993 57.237 58.200 0.050 0.000 0.844 216 S CB 1.825 65.050 63.200 0.042 0.000 1.127 216 S HN 0.283 nan 8.310 nan 0.000 0.474 217 L N 0.758 122.020 121.223 0.065 0.000 2.354 217 L HA 0.623 4.965 4.340 0.003 0.000 0.264 217 L C -2.559 174.353 176.870 0.070 0.000 1.008 217 L CA -2.329 52.560 54.840 0.082 0.000 0.819 217 L CB 1.863 43.983 42.059 0.102 0.000 1.339 217 L HN 0.515 nan 8.230 nan 0.000 0.420 218 P HA 0.075 nan 4.420 nan 0.000 0.268 218 P C -0.959 176.383 177.300 0.069 0.000 1.205 218 P CA -0.334 62.808 63.100 0.070 0.000 0.771 218 P CB 0.482 32.227 31.700 0.076 0.000 0.858 219 K N 2.168 122.607 120.400 0.064 0.000 2.339 219 K HA 0.315 4.637 4.320 0.003 0.000 0.286 219 K C -1.133 175.507 176.600 0.067 0.000 1.050 219 K CA -0.233 56.092 56.287 0.062 0.000 0.956 219 K CB 0.232 32.770 32.500 0.062 0.000 0.990 219 K HN 0.188 nan 8.250 nan 0.000 0.475 220 V N 4.538 124.492 119.914 0.066 0.000 2.623 220 V HA 0.224 4.346 4.120 0.003 0.000 0.304 220 V C -0.767 175.363 176.094 0.060 0.000 1.054 220 V CA -1.007 61.336 62.300 0.071 0.000 0.882 220 V CB 1.937 33.813 31.823 0.088 0.000 1.002 220 V HN 0.804 nan 8.190 nan 0.000 0.424 221 D N 3.258 123.689 120.400 0.051 0.000 2.340 221 D HA 0.681 5.323 4.640 0.003 0.000 0.243 221 D C -0.592 175.733 176.300 0.042 0.000 0.988 221 D CA -0.281 53.740 54.000 0.035 0.000 0.959 221 D CB 2.621 43.428 40.800 0.011 0.000 1.226 221 D HN 0.345 nan 8.370 nan 0.000 0.509 222 I N 1.171 121.764 120.570 0.038 0.000 2.436 222 I HA 0.331 4.503 4.170 0.003 0.000 0.289 222 I C -0.575 175.571 176.117 0.048 0.000 1.010 222 I CA -0.648 60.687 61.300 0.058 0.000 1.098 222 I CB 1.578 39.623 38.000 0.075 0.000 1.266 222 I HN -0.002 nan 8.210 nan 0.000 0.434 223 L N 5.666 126.924 121.223 0.060 0.000 2.346 223 L HA 0.475 4.817 4.340 0.003 0.000 0.276 223 L C -0.838 176.156 176.870 0.206 0.000 1.006 223 L CA -0.880 53.994 54.840 0.057 0.000 0.817 223 L CB 1.910 43.862 42.059 -0.179 0.000 1.272 223 L HN 0.436 nan 8.230 nan 0.000 0.421 224 Y N 0.747 121.111 120.300 0.106 0.000 2.307 224 Y HA 0.545 5.096 4.550 0.003 0.000 0.324 224 Y C 0.628 176.696 175.900 0.280 0.000 1.238 224 Y CA -0.128 58.061 58.100 0.149 0.000 1.280 224 Y CB 1.794 40.356 38.460 0.169 0.000 1.248 224 Y HN 0.524 nan 8.280 nan 0.000 0.508 225 G N 3.687 112.454 108.800 -0.055 0.000 2.478 225 G HA2 0.540 4.502 3.960 0.003 0.000 0.317 225 G HA3 0.540 4.502 3.960 0.003 0.000 0.317 225 G C -2.144 172.864 174.900 0.179 0.000 1.259 225 G CA -0.436 44.714 45.100 0.083 0.000 0.933 225 G HN 0.684 nan 8.290 nan 0.000 0.478 226 Y N -1.443 118.924 120.300 0.111 0.000 2.741 226 Y HA 0.520 5.072 4.550 0.003 0.000 0.339 226 Y C -0.297 175.659 175.900 0.094 0.000 1.226 226 Y CA -1.613 56.552 58.100 0.108 0.000 1.072 226 Y CB 0.580 39.155 38.460 0.191 0.000 1.331 226 Y HN 0.491 nan 8.280 nan 0.000 0.453 227 Q N 1.881 121.808 119.800 0.212 0.000 2.286 227 Q HA 0.100 4.442 4.340 0.003 0.000 0.290 227 Q C -0.619 175.431 176.000 0.084 0.000 1.049 227 Q CA 1.434 57.300 55.803 0.106 0.000 0.923 227 Q CB 0.044 28.857 28.738 0.125 0.000 1.183 227 Q HN 0.751 nan 8.270 nan 0.000 0.383 228 D N 0.929 121.322 120.400 -0.013 0.000 3.041 228 D HA -0.137 4.505 4.640 0.003 0.000 0.220 228 D C -0.760 175.454 176.300 -0.144 0.000 1.157 228 D CA 1.169 55.161 54.000 -0.014 0.000 0.876 228 D CB -0.992 39.862 40.800 0.090 0.000 1.107 228 D HN 0.726 nan 8.370 nan 0.000 0.422 229 D N 0.670 120.796 120.400 -0.456 0.000 2.455 229 D HA 0.174 4.815 4.640 0.003 0.000 0.241 229 D C -2.095 174.056 176.300 -0.248 0.000 1.138 229 D CA -0.904 52.672 54.000 -0.707 0.000 0.877 229 D CB 0.316 40.624 40.800 -0.820 0.000 1.187 229 D HN 0.109 nan 8.370 nan 0.000 0.451 230 P HA 0.088 nan 4.420 nan 0.000 0.279 230 P C 0.255 177.471 177.300 -0.141 0.000 1.239 230 P CA -0.323 62.661 63.100 -0.193 0.000 0.789 230 P CB 1.474 32.866 31.700 -0.512 0.000 0.933 231 E N 2.823 123.012 120.200 -0.018 0.000 2.158 231 E HA -0.192 4.160 4.350 0.003 0.000 0.191 231 E C 1.493 178.179 176.600 0.144 0.000 0.982 231 E CA 0.725 57.169 56.400 0.073 0.000 0.823 231 E CB -0.469 29.247 29.700 0.028 0.000 0.766 231 E HN 0.551 nan 8.360 nan 0.000 0.468 232 Y N -0.064 120.314 120.300 0.130 0.000 2.384 232 Y HA -0.105 4.446 4.550 0.002 0.000 0.289 232 Y C 1.677 177.642 175.900 0.110 0.000 1.152 232 Y CA 0.700 58.866 58.100 0.109 0.000 1.258 232 Y CB -0.572 37.933 38.460 0.075 0.000 0.979 232 Y HN -0.004 nan 8.280 nan 0.000 0.549 233 L N -1.007 120.032 121.223 -0.307 0.000 2.141 233 L HA -0.179 4.163 4.340 0.003 0.000 0.209 233 L C 2.022 178.822 176.870 -0.116 0.000 1.094 233 L CA 1.322 56.038 54.840 -0.206 0.000 0.763 233 L CB -0.615 41.233 42.059 -0.353 0.000 0.908 233 L HN 0.241 nan 8.230 nan 0.000 0.437 234 Y N 0.004 120.282 120.300 -0.037 0.000 2.220 234 Y HA -0.219 4.332 4.550 0.003 0.000 0.291 234 Y C 2.520 178.445 175.900 0.042 0.000 1.129 234 Y CA 1.102 59.200 58.100 -0.002 0.000 1.161 234 Y CB -0.375 38.065 38.460 -0.033 0.000 0.997 234 Y HN 0.196 nan 8.280 nan 0.000 0.522 235 D N -0.133 120.400 120.400 0.222 0.000 2.123 235 D HA -0.190 4.452 4.640 0.003 0.000 0.196 235 D C 2.249 178.652 176.300 0.173 0.000 0.992 235 D CA 1.457 55.562 54.000 0.175 0.000 0.833 235 D CB -0.365 40.538 40.800 0.173 0.000 0.954 235 D HN 0.369 nan 8.370 nan 0.000 0.455 236 A N 1.275 124.207 122.820 0.187 0.000 1.902 236 A HA -0.036 4.286 4.320 0.003 0.000 0.217 236 A C 2.363 180.077 177.584 0.218 0.000 1.181 236 A CA 2.116 54.279 52.037 0.211 0.000 0.623 236 A CB -0.617 18.477 19.000 0.157 0.000 0.818 236 A HN 0.242 nan 8.150 nan 0.000 0.443 237 A N 0.029 122.914 122.820 0.110 0.000 1.902 237 A HA -0.076 4.246 4.320 0.003 0.000 0.217 237 A C 2.121 179.786 177.584 0.135 0.000 1.181 237 A CA 1.522 53.612 52.037 0.088 0.000 0.623 237 A CB -0.626 18.383 19.000 0.014 0.000 0.818 237 A HN 0.500 nan 8.150 nan 0.000 0.443 238 I N -0.968 119.678 120.570 0.127 0.000 2.179 238 I HA -0.309 3.863 4.170 0.003 0.000 0.242 238 I C 2.732 178.908 176.117 0.098 0.000 1.088 238 I CA 1.698 63.062 61.300 0.107 0.000 1.357 238 I CB -0.452 37.607 38.000 0.098 0.000 1.051 238 I HN 0.336 nan 8.210 nan 0.000 0.409 239 Q N -0.116 119.752 119.800 0.115 0.000 2.234 239 Q HA -0.210 4.132 4.340 0.003 0.000 0.206 239 Q C 1.282 177.240 176.000 -0.070 0.000 0.980 239 Q CA 1.360 57.184 55.803 0.035 0.000 0.869 239 Q CB -0.112 28.652 28.738 0.042 0.000 0.912 239 Q HN 0.566 nan 8.270 nan 0.000 0.436 240 H N -1.563 117.529 119.070 0.038 0.000 2.567 240 H HA 0.305 4.863 4.556 0.003 0.000 0.294 240 H C 0.609 175.956 175.328 0.032 0.000 1.050 240 H CA 0.444 56.512 56.048 0.033 0.000 1.168 240 H CB 0.275 30.056 29.762 0.032 0.000 1.422 240 H HN 0.302 nan 8.280 nan 0.000 0.562 241 G N 1.038 109.891 108.800 0.088 0.000 2.273 241 G HA2 -0.287 3.675 3.960 0.003 0.000 0.280 241 G HA3 -0.287 3.675 3.960 0.003 0.000 0.280 241 G C 0.418 175.364 174.900 0.076 0.000 1.047 241 G CA 0.323 45.464 45.100 0.068 0.000 0.869 241 G HN 0.484 nan 8.290 nan 0.000 0.502 242 V N -3.128 116.838 119.914 0.086 0.000 2.924 242 V HA 0.622 4.744 4.120 0.003 0.000 0.305 242 V C 1.286 177.420 176.094 0.067 0.000 1.073 242 V CA -0.045 62.300 62.300 0.075 0.000 1.098 242 V CB 1.407 33.273 31.823 0.071 0.000 1.000 242 V HN 0.082 nan 8.190 nan 0.000 0.484 243 K N 2.363 122.802 120.400 0.066 0.000 2.334 243 K HA 0.349 4.671 4.320 0.003 0.000 0.195 243 K C 0.637 177.277 176.600 0.067 0.000 1.045 243 K CA 1.022 57.347 56.287 0.064 0.000 1.004 243 K CB 0.837 33.377 32.500 0.066 0.000 0.837 243 K HN 1.003 nan 8.250 nan 0.000 0.510 244 G N 0.509 109.352 108.800 0.072 0.000 2.690 244 G HA2 0.644 4.606 3.960 0.003 0.000 0.293 244 G HA3 0.644 4.606 3.960 0.003 0.000 0.293 244 G C -1.408 173.536 174.900 0.073 0.000 1.399 244 G CA -0.596 44.548 45.100 0.074 0.000 0.890 244 G HN -0.019 nan 8.290 nan 0.000 0.485 245 I N 1.058 121.673 120.570 0.075 0.000 2.447 245 I HA 0.324 4.496 4.170 0.003 0.000 0.287 245 I C -0.520 175.655 176.117 0.097 0.000 1.023 245 I CA -0.995 60.352 61.300 0.078 0.000 1.083 245 I CB 2.356 40.409 38.000 0.087 0.000 1.245 245 I HN 0.117 nan 8.210 nan 0.000 0.434 246 V N 6.669 126.644 119.914 0.102 0.000 2.407 246 V HA 0.188 4.310 4.120 0.003 0.000 0.278 246 V C -0.823 175.368 176.094 0.161 0.000 1.037 246 V CA -0.535 61.836 62.300 0.119 0.000 0.900 246 V CB 1.361 33.253 31.823 0.115 0.000 0.983 246 V HN 0.470 nan 8.190 nan 0.000 0.459 247 Y N 5.028 125.344 120.300 0.027 0.000 2.385 247 Y HA 0.636 5.187 4.550 0.002 0.000 0.341 247 Y C 0.425 176.323 175.900 -0.002 0.000 0.965 247 Y CA -1.402 56.712 58.100 0.025 0.000 1.180 247 Y CB 1.034 39.526 38.460 0.052 0.000 1.139 247 Y HN 0.659 nan 8.280 nan 0.000 0.502 248 A N 5.965 128.563 122.820 -0.370 0.000 2.915 248 A HA 0.500 4.822 4.320 0.003 0.000 0.292 248 A C 0.819 177.836 177.584 -0.945 0.000 1.632 248 A CA 0.219 51.971 52.037 -0.474 0.000 1.337 248 A CB -1.193 17.656 19.000 -0.251 0.000 1.111 248 A HN 0.983 nan 8.150 nan 0.000 0.569 249 G N 1.110 109.196 108.800 -1.189 0.000 2.599 249 G HA2 0.467 4.429 3.960 0.003 0.000 0.264 249 G HA3 0.467 4.429 3.960 0.003 0.000 0.264 249 G C 0.222 174.831 174.900 -0.484 0.000 1.200 249 G CA -0.811 43.581 45.100 -1.181 0.000 0.896 249 G HN 0.627 nan 8.290 nan 0.000 0.536 250 M N 1.227 120.681 119.600 -0.243 0.000 2.217 250 M HA 0.355 4.837 4.480 0.003 0.000 0.354 250 M C 1.355 177.613 176.300 -0.071 0.000 1.225 250 M CA 0.947 56.177 55.300 -0.116 0.000 1.137 250 M CB 0.573 33.161 32.600 -0.019 0.000 1.576 250 M HN 1.048 nan 8.290 nan 0.000 0.461 251 G N 2.307 111.070 108.800 -0.062 0.000 2.614 251 G HA2 -0.294 3.668 3.960 0.003 0.000 0.303 251 G HA3 -0.294 3.668 3.960 0.003 0.000 0.303 251 G C 0.171 175.048 174.900 -0.038 0.000 1.270 251 G CA 0.091 45.169 45.100 -0.037 0.000 0.988 251 G HN 1.116 nan 8.290 nan 0.000 0.551 252 A N 0.755 123.568 122.820 -0.013 0.000 3.077 252 A HA 0.627 4.949 4.320 0.003 0.000 0.255 252 A C 1.950 179.544 177.584 0.017 0.000 1.728 252 A CA 1.383 53.419 52.037 -0.001 0.000 1.383 252 A CB -1.337 17.668 19.000 0.008 0.000 1.097 252 A HN 2.818 nan 8.150 nan 0.000 0.634 253 G N 0.408 109.210 108.800 0.004 0.000 2.225 253 G HA2 -0.246 3.716 3.960 0.003 0.000 0.267 253 G HA3 -0.246 3.716 3.960 0.003 0.000 0.267 253 G C 0.379 175.388 174.900 0.183 0.000 1.024 253 G CA 0.431 45.578 45.100 0.078 0.000 0.784 253 G HN 0.820 nan 8.290 nan 0.000 0.507 254 S N -1.105 114.666 115.700 0.119 0.000 2.562 254 S HA 0.505 4.977 4.470 0.003 0.000 0.281 254 S C 0.568 175.284 174.600 0.194 0.000 1.333 254 S CA 0.040 58.306 58.200 0.112 0.000 1.052 254 S CB 2.058 65.291 63.200 0.055 0.000 0.884 254 S HN 0.829 nan 8.310 nan 0.000 0.506 255 V N 2.204 122.165 119.914 0.078 0.000 2.680 255 V HA 0.577 4.699 4.120 0.003 0.000 0.309 255 V C 0.357 176.426 176.094 -0.041 0.000 1.052 255 V CA -0.993 61.301 62.300 -0.010 0.000 0.908 255 V CB 1.904 33.617 31.823 -0.182 0.000 1.001 255 V HN 0.984 nan 8.190 nan 0.000 0.431 256 S N 2.149 117.814 115.700 -0.059 0.000 2.681 256 S HA 0.336 4.808 4.470 0.003 0.000 0.270 256 S C 1.342 175.882 174.600 -0.100 0.000 1.209 256 S CA 0.047 58.209 58.200 -0.063 0.000 0.988 256 S CB 1.445 64.608 63.200 -0.062 0.000 1.006 256 S HN 1.356 nan 8.310 nan 0.000 0.558 257 V N -0.683 119.183 119.914 -0.080 0.000 2.594 257 V HA -0.094 4.028 4.120 0.003 0.000 0.253 257 V C 2.326 178.350 176.094 -0.117 0.000 1.069 257 V CA 1.506 63.753 62.300 -0.088 0.000 1.082 257 V CB -1.248 30.540 31.823 -0.059 0.000 0.680 257 V HN 0.828 nan 8.190 nan 0.000 0.469 258 R N 1.111 121.540 120.500 -0.118 0.000 2.093 258 R HA 0.150 4.492 4.340 0.003 0.000 0.224 258 R C 2.574 178.725 176.300 -0.248 0.000 1.101 258 R CA 1.206 57.224 56.100 -0.137 0.000 0.979 258 R CB -0.806 29.439 30.300 -0.092 0.000 0.877 258 R HN 0.593 nan 8.270 nan 0.000 0.441 259 G N 1.090 109.727 108.800 -0.273 0.000 2.408 259 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 259 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 259 G C 1.445 175.988 174.900 -0.594 0.000 1.150 259 G CA 0.375 45.185 45.100 -0.483 0.000 0.776 259 G HN 0.123 nan 8.290 nan 0.000 0.542 260 I N 1.234 121.586 120.570 -0.364 0.000 2.226 260 I HA -0.185 3.987 4.170 0.003 0.000 0.245 260 I C 3.272 179.214 176.117 -0.291 0.000 1.100 260 I CA 0.983 62.106 61.300 -0.295 0.000 1.374 260 I CB -0.134 37.755 38.000 -0.184 0.000 1.057 260 I HN 0.255 nan 8.210 nan 0.000 0.413 261 A N 0.702 123.366 122.820 -0.261 0.000 1.933 261 A HA -0.137 4.185 4.320 0.003 0.000 0.218 261 A C 2.396 179.815 177.584 -0.275 0.000 1.175 261 A CA 1.890 53.803 52.037 -0.207 0.000 0.628 261 A CB -1.356 17.555 19.000 -0.148 0.000 0.814 261 A HN 0.475 nan 8.150 nan 0.000 0.444 262 G N -0.603 107.899 108.800 -0.496 0.000 2.404 262 G HA2 -0.209 3.753 3.960 0.003 0.000 0.215 262 G HA3 -0.209 3.753 3.960 0.003 0.000 0.215 262 G C 1.644 176.212 174.900 -0.553 0.000 1.174 262 G CA 1.150 45.832 45.100 -0.697 0.000 0.780 262 G HN 0.468 nan 8.290 nan 0.000 0.537 263 M N -0.161 119.068 119.600 -0.617 0.000 2.159 263 M HA 0.005 4.487 4.480 0.003 0.000 0.263 263 M C 2.719 178.930 176.300 -0.149 0.000 1.063 263 M CA 1.084 56.217 55.300 -0.278 0.000 1.110 263 M CB -0.199 32.238 32.600 -0.272 0.000 1.374 263 M HN 0.114 nan 8.290 nan 0.000 0.411 264 R N 0.214 120.615 120.500 -0.164 0.000 2.115 264 R HA -0.077 4.265 4.340 0.003 0.000 0.230 264 R C 2.139 178.401 176.300 -0.063 0.000 1.111 264 R CA 1.105 57.146 56.100 -0.098 0.000 0.976 264 R CB -0.119 30.122 30.300 -0.098 0.000 0.870 264 R HN 0.357 nan 8.270 nan 0.000 0.445 265 K N 0.229 120.590 120.400 -0.066 0.000 2.057 265 K HA -0.062 4.260 4.320 0.003 0.000 0.206 265 K C 2.159 178.763 176.600 0.007 0.000 1.050 265 K CA 1.264 57.538 56.287 -0.021 0.000 0.935 265 K CB -0.113 32.384 32.500 -0.006 0.000 0.715 265 K HN 0.123 nan 8.250 nan 0.000 0.439 266 A N 1.620 124.451 122.820 0.018 0.000 1.865 266 A HA -0.175 4.147 4.320 0.003 0.000 0.217 266 A C 2.147 179.746 177.584 0.026 0.000 1.191 266 A CA 1.405 53.471 52.037 0.050 0.000 0.623 266 A CB -0.782 18.271 19.000 0.088 0.000 0.826 266 A HN 0.165 nan 8.150 nan 0.000 0.444 267 L N -0.953 120.272 121.223 0.004 0.000 2.046 267 L HA -0.206 4.136 4.340 0.003 0.000 0.208 267 L C 2.681 179.552 176.870 0.001 0.000 1.077 267 L CA 1.810 56.650 54.840 -0.001 0.000 0.747 267 L CB -0.524 41.525 42.059 -0.017 0.000 0.896 267 L HN 0.575 nan 8.230 nan 0.000 0.432 268 E N 0.255 120.453 120.200 -0.004 0.000 2.204 268 E HA -0.197 4.155 4.350 0.003 0.000 0.195 268 E C 1.250 177.855 176.600 0.008 0.000 0.990 268 E CA 0.843 57.243 56.400 -0.001 0.000 0.821 268 E CB 0.305 30.002 29.700 -0.005 0.000 0.750 268 E HN 0.242 nan 8.360 nan 0.000 0.477 269 K N -0.731 119.679 120.400 0.015 0.000 2.410 269 K HA 0.106 4.428 4.320 0.003 0.000 0.200 269 K C 0.797 177.412 176.600 0.025 0.000 1.023 269 K CA 0.639 56.939 56.287 0.022 0.000 1.149 269 K CB 0.977 33.495 32.500 0.030 0.000 0.859 269 K HN 0.278 nan 8.250 nan 0.000 0.514 270 G N 0.888 109.701 108.800 0.022 0.000 2.157 270 G HA2 -0.243 3.719 3.960 0.003 0.000 0.248 270 G HA3 -0.243 3.719 3.960 0.003 0.000 0.248 270 G C 0.187 175.106 174.900 0.032 0.000 0.979 270 G CA 0.151 45.266 45.100 0.025 0.000 0.650 270 G HN 0.139 nan 8.290 nan 0.000 0.529 271 V N 0.963 120.899 119.914 0.037 0.000 2.546 271 V HA 0.487 4.609 4.120 0.003 0.000 0.284 271 V C 1.053 177.171 176.094 0.039 0.000 1.050 271 V CA -0.630 61.697 62.300 0.046 0.000 0.981 271 V CB 1.819 33.678 31.823 0.059 0.000 0.990 271 V HN 0.203 nan 8.190 nan 0.000 0.474 272 V N 5.866 125.806 119.914 0.043 0.000 2.461 272 V HA 0.230 4.352 4.120 0.003 0.000 0.275 272 V C 0.104 176.216 176.094 0.031 0.000 1.047 272 V CA -0.189 62.131 62.300 0.032 0.000 0.955 272 V CB 1.529 33.377 31.823 0.042 0.000 0.988 272 V HN 0.616 nan 8.190 nan 0.000 0.471 273 V N 6.880 126.802 119.914 0.013 0.000 2.394 273 V HA 0.479 4.601 4.120 0.003 0.000 0.282 273 V C -0.019 176.063 176.094 -0.020 0.000 1.031 273 V CA -0.512 61.799 62.300 0.018 0.000 0.881 273 V CB 1.495 33.326 31.823 0.013 0.000 0.982 273 V HN 0.861 nan 8.190 nan 0.000 0.451 274 M N 6.332 125.926 119.600 -0.010 0.000 2.125 274 M HA 0.508 4.990 4.480 0.003 0.000 0.321 274 M C -0.513 175.799 176.300 0.021 0.000 0.983 274 M CA -0.331 54.916 55.300 -0.087 0.000 0.934 274 M CB 1.241 33.739 32.600 -0.171 0.000 1.542 274 M HN 0.498 nan 8.290 nan 0.000 0.424 275 R N 3.039 123.553 120.500 0.023 0.000 2.196 275 R HA 0.493 4.835 4.340 0.003 0.000 0.340 275 R C -0.293 176.045 176.300 0.063 0.000 1.043 275 R CA -0.284 55.904 56.100 0.147 0.000 0.883 275 R CB 1.128 31.526 30.300 0.162 0.000 1.078 275 R HN 0.859 nan 8.270 nan 0.000 0.462 276 S N 1.185 116.904 115.700 0.032 0.000 2.694 276 S HA 0.492 4.964 4.470 0.003 0.000 0.286 276 S C -0.403 174.129 174.600 -0.113 0.000 1.080 276 S CA -0.399 57.791 58.200 -0.017 0.000 0.953 276 S CB 1.782 64.988 63.200 0.009 0.000 1.313 276 S HN 0.490 nan 8.310 nan 0.000 0.555 277 T N -0.392 114.090 114.554 -0.120 0.000 2.909 277 T HA 0.450 4.802 4.350 0.003 0.000 0.299 277 T C 0.430 175.019 174.700 -0.185 0.000 1.073 277 T CA -0.657 61.340 62.100 -0.173 0.000 0.999 277 T CB 1.262 70.073 68.868 -0.094 0.000 1.098 277 T HN 0.696 nan 8.240 nan 0.000 0.477 278 R N 1.442 121.784 120.500 -0.263 0.000 2.280 278 R HA 0.096 4.438 4.340 0.003 0.000 0.195 278 R C 1.704 177.947 176.300 -0.094 0.000 0.935 278 R CA 1.171 57.127 56.100 -0.241 0.000 1.033 278 R CB -0.795 29.180 30.300 -0.542 0.000 0.964 278 R HN 0.672 nan 8.270 nan 0.000 0.489 279 T N -2.585 111.917 114.554 -0.086 0.000 2.759 279 T HA 0.012 4.364 4.350 0.003 0.000 0.269 279 T C 1.743 176.429 174.700 -0.024 0.000 1.042 279 T CA 1.551 63.625 62.100 -0.043 0.000 1.140 279 T CB -0.242 68.600 68.868 -0.043 0.000 0.864 279 T HN 0.527 nan 8.240 nan 0.000 0.455 280 G N 1.025 109.810 108.800 -0.025 0.000 2.316 280 G HA2 -0.127 3.835 3.960 0.003 0.000 0.203 280 G HA3 -0.127 3.835 3.960 0.003 0.000 0.203 280 G C -0.040 174.844 174.900 -0.027 0.000 0.999 280 G CA -0.025 45.065 45.100 -0.016 0.000 0.649 280 G HN 0.729 nan 8.290 nan 0.000 0.489 281 N N -0.071 118.608 118.700 -0.034 0.000 2.610 281 N HA 0.580 5.322 4.740 0.003 0.000 0.264 281 N C 0.146 175.633 175.510 -0.038 0.000 1.348 281 N CA 0.506 53.530 53.050 -0.044 0.000 0.819 281 N CB 1.983 40.438 38.487 -0.052 0.000 1.521 281 N HN 1.559 nan 8.380 nan 0.000 0.497 282 G N 0.104 108.878 108.800 -0.043 0.000 2.631 282 G HA2 -0.114 3.848 3.960 0.003 0.000 0.504 282 G HA3 -0.114 3.848 3.960 0.003 0.000 0.504 282 G C -1.359 173.538 174.900 -0.006 0.000 1.306 282 G CA -0.874 44.209 45.100 -0.029 0.000 0.897 282 G HN 0.397 nan 8.290 nan 0.000 0.520 283 I N 0.484 121.057 120.570 0.006 0.000 2.336 283 I HA 0.406 4.578 4.170 0.003 0.000 0.292 283 I C 0.710 176.849 176.117 0.036 0.000 0.991 283 I CA -0.676 60.645 61.300 0.034 0.000 1.227 283 I CB 1.158 39.180 38.000 0.037 0.000 1.366 283 I HN 0.354 nan 8.210 nan 0.000 0.466 284 V N 9.270 129.217 119.914 0.054 0.000 2.334 284 V HA 0.244 4.366 4.120 0.003 0.000 0.267 284 V C -1.811 174.325 176.094 0.070 0.000 1.040 284 V CA -1.326 61.002 62.300 0.047 0.000 0.866 284 V CB 1.107 32.955 31.823 0.041 0.000 1.019 284 V HN 0.609 nan 8.190 nan 0.000 0.468 285 P HA 0.353 nan 4.420 nan 0.000 0.276 285 P C -2.777 174.563 177.300 0.066 0.000 1.244 285 P CA -1.943 61.196 63.100 0.065 0.000 0.801 285 P CB 0.472 32.195 31.700 0.038 0.000 1.006 286 P HA 0.154 nan 4.420 nan 0.000 0.268 286 P C -0.522 176.801 177.300 0.039 0.000 1.205 286 P CA 0.748 63.889 63.100 0.069 0.000 0.771 286 P CB 0.232 31.980 31.700 0.080 0.000 0.858 287 D N 1.904 122.321 120.400 0.029 0.000 2.375 287 D HA 0.007 4.649 4.640 0.003 0.000 0.241 287 D C 0.874 177.179 176.300 0.008 0.000 1.361 287 D CA -0.308 53.702 54.000 0.016 0.000 0.995 287 D CB 1.005 41.813 40.800 0.014 0.000 1.312 287 D HN 0.276 nan 8.370 nan 0.000 0.576 288 E N 2.348 122.552 120.200 0.007 0.000 2.331 288 E HA -0.191 4.161 4.350 0.003 0.000 0.199 288 E C 0.536 177.133 176.600 -0.005 0.000 1.008 288 E CA 1.002 57.403 56.400 0.002 0.000 0.843 288 E CB 0.122 29.824 29.700 0.002 0.000 0.761 288 E HN 0.600 nan 8.360 nan 0.000 0.507 289 E N 0.248 120.444 120.200 -0.007 0.000 2.447 289 E HA 0.196 4.548 4.350 0.003 0.000 0.195 289 E C 0.352 176.939 176.600 -0.021 0.000 1.028 289 E CA -0.020 56.372 56.400 -0.013 0.000 0.876 289 E CB 0.345 30.038 29.700 -0.012 0.000 0.885 289 E HN 0.158 nan 8.360 nan 0.000 0.500 290 L N 2.119 123.330 121.223 -0.019 0.000 2.331 290 L HA 0.415 4.757 4.340 0.003 0.000 0.275 290 L C -2.061 174.788 176.870 -0.035 0.000 1.022 290 L CA -2.373 52.448 54.840 -0.031 0.000 0.812 290 L CB 1.001 43.047 42.059 -0.022 0.000 1.257 290 L HN -0.089 nan 8.230 nan 0.000 0.435 291 P HA 0.317 nan 4.420 nan 0.000 0.274 291 P C -0.028 177.243 177.300 -0.049 0.000 1.246 291 P CA 0.165 63.233 63.100 -0.054 0.000 0.795 291 P CB 1.027 32.681 31.700 -0.076 0.000 1.006 292 G N -0.480 108.296 108.800 -0.041 0.000 2.796 292 G HA2 -0.135 3.827 3.960 0.003 0.000 0.571 292 G HA3 -0.135 3.827 3.960 0.003 0.000 0.571 292 G C -0.850 174.023 174.900 -0.044 0.000 1.370 292 G CA -0.552 44.524 45.100 -0.040 0.000 0.856 292 G HN 0.565 nan 8.290 nan 0.000 0.538 293 L N -0.675 120.503 121.223 -0.075 0.000 2.416 293 L HA 0.795 5.137 4.340 0.003 0.000 0.263 293 L C 1.098 177.894 176.870 -0.123 0.000 1.065 293 L CA -1.050 53.723 54.840 -0.111 0.000 0.798 293 L CB 1.411 43.356 42.059 -0.190 0.000 1.267 293 L HN 0.966 nan 8.230 nan 0.000 0.467 294 V N -2.433 117.404 119.914 -0.129 0.000 2.667 294 V HA 0.411 4.533 4.120 0.003 0.000 0.308 294 V C 0.574 176.577 176.094 -0.153 0.000 1.048 294 V CA -0.287 61.965 62.300 -0.079 0.000 0.928 294 V CB 1.585 33.422 31.823 0.024 0.000 1.004 294 V HN 0.865 nan 8.190 nan 0.000 0.444 295 S N 0.550 116.218 115.700 -0.053 0.000 2.605 295 S HA 0.091 4.563 4.470 0.003 0.000 0.217 295 S C 0.693 175.445 174.600 0.252 0.000 0.958 295 S CA 0.451 58.709 58.200 0.097 0.000 0.919 295 S CB -0.925 62.363 63.200 0.147 0.000 0.780 295 S HN 1.240 nan 8.310 nan 0.000 0.507 296 D N 1.717 122.227 120.400 0.184 0.000 3.639 296 D HA -0.252 4.390 4.640 0.003 0.000 0.162 296 D C 0.605 177.000 176.300 0.158 0.000 1.054 296 D CA 2.290 56.430 54.000 0.233 0.000 1.085 296 D CB -1.455 39.529 40.800 0.308 0.000 0.547 296 D HN 0.648 nan 8.370 nan 0.000 0.595 297 S N 0.232 116.019 115.700 0.145 0.000 2.582 297 S HA 0.313 4.785 4.470 0.003 0.000 0.234 297 S C 0.696 175.320 174.600 0.041 0.000 0.961 297 S CA -0.589 57.656 58.200 0.075 0.000 0.953 297 S CB 0.215 63.447 63.200 0.053 0.000 0.800 297 S HN 0.353 nan 8.310 nan 0.000 0.471 298 L N 4.617 125.890 121.223 0.083 0.000 2.360 298 L HA 0.370 4.712 4.340 0.003 0.000 0.276 298 L C 0.452 177.358 176.870 0.060 0.000 1.121 298 L CA 0.012 54.871 54.840 0.032 0.000 0.845 298 L CB -0.311 41.839 42.059 0.153 0.000 1.143 298 L HN 0.504 nan 8.230 nan 0.000 0.452 299 N N 5.380 124.089 118.700 0.016 0.000 2.381 299 N HA 0.211 4.953 4.740 0.003 0.000 0.254 299 N C -2.157 173.426 175.510 0.122 0.000 1.264 299 N CA -1.664 51.425 53.050 0.065 0.000 0.942 299 N CB -0.142 38.386 38.487 0.070 0.000 1.190 299 N HN 0.182 nan 8.380 nan 0.000 0.495 300 P HA -0.189 nan 4.420 nan 0.000 0.216 300 P C 1.024 178.397 177.300 0.122 0.000 1.154 300 P CA 2.781 65.939 63.100 0.097 0.000 0.865 300 P CB -0.114 31.624 31.700 0.063 0.000 0.789 301 A N -1.111 121.776 122.820 0.112 0.000 1.873 301 A HA -0.234 4.088 4.320 0.003 0.000 0.215 301 A C 1.985 179.605 177.584 0.060 0.000 1.186 301 A CA 1.828 53.904 52.037 0.065 0.000 0.616 301 A CB -1.797 17.209 19.000 0.010 0.000 0.823 301 A HN 0.226 nan 8.150 nan 0.000 0.442 302 H N -0.404 118.680 119.070 0.023 0.000 2.357 302 H HA 0.133 4.691 4.556 0.003 0.000 0.301 302 H C 2.436 177.846 175.328 0.135 0.000 1.082 302 H CA 1.477 57.520 56.048 -0.009 0.000 1.342 302 H CB -0.219 29.338 29.762 -0.340 0.000 1.389 302 H HN 0.502 nan 8.280 nan 0.000 0.511 303 A N 0.935 123.928 122.820 0.289 0.000 1.940 303 A HA -0.240 4.082 4.320 0.003 0.000 0.219 303 A C 2.281 180.075 177.584 0.350 0.000 1.176 303 A CA 1.850 54.129 52.037 0.403 0.000 0.631 303 A CB -0.561 18.677 19.000 0.397 0.000 0.814 303 A HN 0.404 nan 8.150 nan 0.000 0.446 304 R N -0.450 120.188 120.500 0.230 0.000 2.081 304 R HA -0.107 4.235 4.340 0.003 0.000 0.235 304 R C 1.819 178.211 176.300 0.153 0.000 1.131 304 R CA 1.605 57.811 56.100 0.177 0.000 0.960 304 R CB -0.295 30.079 30.300 0.124 0.000 0.856 304 R HN 0.422 nan 8.270 nan 0.000 0.436 305 I N 1.232 121.893 120.570 0.151 0.000 2.142 305 I HA -0.268 3.904 4.170 0.003 0.000 0.240 305 I C 2.385 178.461 176.117 -0.068 0.000 1.078 305 I CA 0.994 62.354 61.300 0.101 0.000 1.343 305 I CB -1.218 36.878 38.000 0.159 0.000 1.046 305 I HN 0.301 nan 8.210 nan 0.000 0.405 306 L N 0.593 121.770 121.223 -0.075 0.000 2.046 306 L HA -0.188 4.154 4.340 0.003 0.000 0.208 306 L C 2.326 179.096 176.870 -0.165 0.000 1.077 306 L CA 1.578 56.202 54.840 -0.360 0.000 0.747 306 L CB -0.836 40.917 42.059 -0.510 0.000 0.896 306 L HN 0.144 nan 8.230 nan 0.000 0.432 307 L N -0.965 120.366 121.223 0.180 0.000 2.046 307 L HA -0.196 4.146 4.340 0.003 0.000 0.208 307 L C 2.381 179.331 176.870 0.133 0.000 1.077 307 L CA 1.876 56.893 54.840 0.296 0.000 0.747 307 L CB -0.451 41.803 42.059 0.324 0.000 0.896 307 L HN 0.312 nan 8.230 nan 0.000 0.432 308 M N -1.498 118.146 119.600 0.073 0.000 2.086 308 M HA -0.251 4.231 4.480 0.003 0.000 0.261 308 M C 2.239 178.540 176.300 0.002 0.000 1.067 308 M CA 1.845 57.181 55.300 0.060 0.000 1.116 308 M CB -0.481 32.171 32.600 0.088 0.000 1.348 308 M HN 0.289 nan 8.290 nan 0.000 0.407 309 L N -0.390 120.735 121.223 -0.163 0.000 2.093 309 L HA -0.136 4.206 4.340 0.003 0.000 0.208 309 L C 2.820 179.639 176.870 -0.085 0.000 1.085 309 L CA 0.971 55.630 54.840 -0.302 0.000 0.755 309 L CB -0.802 40.713 42.059 -0.906 0.000 0.904 309 L HN 0.286 nan 8.230 nan 0.000 0.435 310 A N 0.137 122.941 122.820 -0.026 0.000 1.940 310 A HA -0.175 4.147 4.320 0.003 0.000 0.219 310 A C 2.166 179.924 177.584 0.291 0.000 1.176 310 A CA 1.417 53.651 52.037 0.328 0.000 0.631 310 A CB -0.710 18.570 19.000 0.467 0.000 0.814 310 A HN 0.395 nan 8.150 nan 0.000 0.446 311 L N 0.223 121.554 121.223 0.181 0.000 2.465 311 L HA -0.084 4.258 4.340 0.003 0.000 0.224 311 L C 2.486 179.428 176.870 0.120 0.000 1.145 311 L CA 1.352 56.278 54.840 0.144 0.000 0.834 311 L CB -0.471 41.657 42.059 0.115 0.000 0.944 311 L HN 0.654 nan 8.230 nan 0.000 0.451 312 T N -4.096 110.529 114.554 0.119 0.000 3.100 312 T HA 0.031 4.383 4.350 0.003 0.000 0.253 312 T C 1.736 176.498 174.700 0.103 0.000 1.118 312 T CA 0.155 62.314 62.100 0.098 0.000 1.058 312 T CB 0.101 69.019 68.868 0.085 0.000 0.953 312 T HN 0.336 nan 8.240 nan 0.000 0.515 313 R N -0.354 120.231 120.500 0.142 0.000 2.342 313 R HA 0.361 4.703 4.340 0.003 0.000 0.204 313 R C 0.634 177.009 176.300 0.124 0.000 0.882 313 R CA 0.315 56.492 56.100 0.129 0.000 1.041 313 R CB 0.739 31.130 30.300 0.151 0.000 1.188 313 R HN 0.365 nan 8.270 nan 0.000 0.598 314 T N -1.168 113.475 114.554 0.148 0.000 2.718 314 T HA 0.154 4.506 4.350 0.003 0.000 0.306 314 T C -0.797 173.962 174.700 0.099 0.000 1.485 314 T CA -0.314 61.848 62.100 0.103 0.000 0.997 314 T CB 1.618 70.535 68.868 0.082 0.000 1.504 314 T HN 0.041 nan 8.240 nan 0.000 0.497 315 S N 0.458 116.196 115.700 0.063 0.000 2.900 315 S HA 0.280 4.752 4.470 0.003 0.000 0.253 315 S C -0.344 174.276 174.600 0.033 0.000 1.029 315 S CA -0.318 57.916 58.200 0.056 0.000 1.096 315 S CB 0.209 63.437 63.200 0.047 0.000 1.067 315 S HN 0.661 nan 8.310 nan 0.000 0.610 316 D N 4.117 124.528 120.400 0.019 0.000 2.338 316 D HA 0.254 4.896 4.640 0.003 0.000 0.255 316 D C -1.045 175.246 176.300 -0.014 0.000 1.237 316 D CA -1.955 52.043 54.000 -0.004 0.000 0.883 316 D CB 1.665 42.453 40.800 -0.020 0.000 1.087 316 D HN 0.109 nan 8.370 nan 0.000 0.485 317 P HA -0.201 nan 4.420 nan 0.000 0.216 317 P C 1.196 178.482 177.300 -0.022 0.000 1.150 317 P CA 0.886 63.980 63.100 -0.011 0.000 0.843 317 P CB 0.483 32.178 31.700 -0.009 0.000 0.787 318 K N -0.137 120.249 120.400 -0.024 0.000 2.063 318 K HA -0.067 4.255 4.320 0.003 0.000 0.208 318 K C 2.181 178.747 176.600 -0.057 0.000 1.048 318 K CA 0.994 57.267 56.287 -0.022 0.000 0.928 318 K CB -1.068 31.421 32.500 -0.018 0.000 0.713 318 K HN 0.101 nan 8.250 nan 0.000 0.442 319 V N 1.580 121.424 119.914 -0.116 0.000 2.379 319 V HA -0.187 3.935 4.120 0.003 0.000 0.245 319 V C 2.348 178.174 176.094 -0.448 0.000 1.044 319 V CA 1.313 63.447 62.300 -0.277 0.000 1.036 319 V CB -0.331 31.313 31.823 -0.298 0.000 0.664 319 V HN 0.205 nan 8.190 nan 0.000 0.453 320 I N -0.027 120.414 120.570 -0.215 0.000 2.286 320 I HA -0.273 3.899 4.170 0.003 0.000 0.248 320 I C 2.642 178.873 176.117 0.189 0.000 1.115 320 I CA 1.569 62.885 61.300 0.027 0.000 1.392 320 I CB -0.315 37.773 38.000 0.147 0.000 1.065 320 I HN 0.348 nan 8.210 nan 0.000 0.418 321 Q N 1.280 121.112 119.800 0.053 0.000 2.124 321 Q HA -0.269 4.073 4.340 0.003 0.000 0.202 321 Q C 1.926 177.978 176.000 0.087 0.000 0.977 321 Q CA 1.799 57.622 55.803 0.034 0.000 0.850 321 Q CB -0.122 28.619 28.738 0.006 0.000 0.901 321 Q HN 0.356 nan 8.270 nan 0.000 0.429 322 E N -1.155 119.110 120.200 0.108 0.000 2.106 322 E HA -0.163 4.189 4.350 0.003 0.000 0.192 322 E C 1.358 178.157 176.600 0.331 0.000 0.984 322 E CA 1.127 57.642 56.400 0.193 0.000 0.806 322 E CB -0.377 29.376 29.700 0.089 0.000 0.750 322 E HN 0.467 nan 8.360 nan 0.000 0.458 323 Y N -0.406 120.078 120.300 0.306 0.000 2.128 323 Y HA -0.166 4.386 4.550 0.003 0.000 0.284 323 Y C 2.035 178.129 175.900 0.323 0.000 1.154 323 Y CA 1.057 59.405 58.100 0.413 0.000 1.149 323 Y CB -1.025 37.654 38.460 0.366 0.000 0.976 323 Y HN 0.117 nan 8.280 nan 0.000 0.505 324 F N -0.914 119.214 119.950 0.295 0.000 2.333 324 F HA -0.200 4.329 4.527 0.004 0.000 0.300 324 F C 2.190 178.042 175.800 0.087 0.000 1.083 324 F CA 1.371 59.448 58.000 0.129 0.000 1.395 324 F CB -0.331 38.646 39.000 -0.038 0.000 1.056 324 F HN 0.214 nan 8.300 nan 0.000 0.529 325 H N -1.796 117.476 119.070 0.337 0.000 2.553 325 H HA 0.132 4.690 4.556 0.003 0.000 0.265 325 H C 2.111 177.530 175.328 0.152 0.000 0.964 325 H CA 1.504 57.680 56.048 0.213 0.000 1.156 325 H CB -0.214 29.646 29.762 0.163 0.000 1.411 325 H HN 0.288 nan 8.280 nan 0.000 0.558 326 T N -3.410 111.299 114.554 0.258 0.000 2.959 326 T HA 0.124 4.476 4.350 0.003 0.000 0.254 326 T C 0.492 175.139 174.700 -0.089 0.000 1.003 326 T CA -0.169 61.962 62.100 0.053 0.000 0.950 326 T CB 0.160 68.997 68.868 -0.052 0.000 1.090 326 T HN -0.073 nan 8.240 nan 0.000 0.503 327 Y N 0.000 120.388 120.300 0.146 0.000 2.660 327 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 327 Y CA 0.000 58.181 58.100 0.136 0.000 1.940 327 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758