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 3cw0_1_D DATA FIRST_RESID 2 DATA SEQUENCE THFSQQDNFS VAARVLGALF YYAPESAEAA PLVAVLTSDG WETQWPLPEA DATA SEQUENCE SLAPLVTAFQ TQCEETHAQA WQRLFVGPWA LPSPPWGSVW LDRESVLFGD DATA SEQUENCE STLALRQWMR EKGIQFEMKQ NEPEDHFGSL LLMAAWLAEN GRQTECEELL DATA SEQUENCE AWHLFPWSTR FLDVFIEKAE HPFYRALGEL ARLTLAQWQS QLLIPVAVKP DATA SEQUENCE LFR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.712 174.700 0.020 0.000 1.109 2 T CA 0.000 62.106 62.100 0.010 0.000 1.349 2 T CB 0.000 68.876 68.868 0.014 0.000 0.612 3 H N 2.004 121.023 119.070 -0.085 0.000 2.764 3 H HA 0.236 4.793 4.556 0.001 0.000 0.341 3 H C 1.606 176.819 175.328 -0.192 0.000 1.072 3 H CA 0.602 56.574 56.048 -0.126 0.000 1.444 3 H CB 0.672 30.302 29.762 -0.220 0.000 1.458 3 H HN 0.477 nan 8.280 nan 0.000 0.572 4 F N 3.039 122.568 119.950 -0.702 0.000 2.192 4 F HA -0.247 4.281 4.527 0.001 0.000 0.301 4 F C 2.240 177.792 175.800 -0.413 0.000 1.079 4 F CA 1.221 58.955 58.000 -0.443 0.000 1.303 4 F CB -0.763 37.988 39.000 -0.415 0.000 1.024 4 F HN 0.409 nan 8.300 nan 0.000 0.494 5 S N -0.727 114.187 115.700 -1.310 0.000 2.481 5 S HA -0.099 4.371 4.470 0.001 0.000 0.231 5 S C 1.362 175.666 174.600 -0.493 0.000 0.996 5 S CA 0.545 57.942 58.200 -1.339 0.000 0.942 5 S CB -0.504 61.877 63.200 -1.365 0.000 0.768 5 S HN 0.624 nan 8.310 nan 0.000 0.520 6 Q N 1.558 121.204 119.800 -0.256 0.000 2.201 6 Q HA 0.336 4.677 4.340 0.001 0.000 0.236 6 Q C 0.223 176.191 176.000 -0.053 0.000 0.857 6 Q CA -0.107 55.623 55.803 -0.123 0.000 1.025 6 Q CB 0.163 28.838 28.738 -0.105 0.000 1.124 6 Q HN 0.967 nan 8.270 nan 0.000 0.473 7 Q N -1.974 117.812 119.800 -0.023 0.000 2.782 7 Q HA 0.265 4.606 4.340 0.001 0.000 0.308 7 Q C -1.339 174.712 176.000 0.086 0.000 0.883 7 Q CA -0.821 54.998 55.803 0.027 0.000 0.755 7 Q CB 0.525 29.275 28.738 0.020 0.000 1.454 7 Q HN -0.116 nan 8.270 nan 0.000 0.452 8 D N 0.772 121.220 120.400 0.080 0.000 2.697 8 D HA -0.216 4.425 4.640 0.001 0.000 0.235 8 D C -0.757 175.606 176.300 0.106 0.000 1.167 8 D CA 1.526 55.586 54.000 0.101 0.000 0.656 8 D CB -1.572 39.316 40.800 0.146 0.000 1.025 8 D HN 0.868 nan 8.370 nan 0.000 0.419 9 N N -1.460 117.276 118.700 0.060 0.000 2.701 9 N HA -0.307 4.433 4.740 0.001 0.000 0.250 9 N C 1.043 176.562 175.510 0.016 0.000 1.046 9 N CA 0.474 53.533 53.050 0.015 0.000 0.733 9 N CB -0.885 37.577 38.487 -0.042 0.000 0.973 9 N HN 0.424 nan 8.380 nan 0.000 0.541 10 F N 1.806 121.723 119.950 -0.055 0.000 2.043 10 F HA -0.292 4.236 4.527 0.001 0.000 0.297 10 F C 2.553 178.249 175.800 -0.174 0.000 1.121 10 F CA 2.189 60.100 58.000 -0.149 0.000 1.199 10 F CB -0.575 38.215 39.000 -0.351 0.000 0.968 10 F HN 0.266 nan 8.300 nan 0.000 0.478 11 S N -0.103 115.522 115.700 -0.124 0.000 2.370 11 S HA -0.197 4.274 4.470 0.001 0.000 0.226 11 S C 2.068 176.562 174.600 -0.176 0.000 1.033 11 S CA 1.475 59.569 58.200 -0.177 0.000 1.011 11 S CB -1.401 61.799 63.200 -0.000 0.000 0.852 11 S HN 0.266 nan 8.310 nan 0.000 0.457 12 V N 2.460 122.307 119.914 -0.112 0.000 2.332 12 V HA -0.146 3.974 4.120 0.001 0.000 0.248 12 V C 3.095 179.123 176.094 -0.110 0.000 1.055 12 V CA 1.833 64.091 62.300 -0.069 0.000 1.038 12 V CB -1.390 30.409 31.823 -0.040 0.000 0.651 12 V HN 0.692 nan 8.190 nan 0.000 0.450 13 A N -0.438 122.231 122.820 -0.253 0.000 1.897 13 A HA 0.027 4.348 4.320 0.001 0.000 0.215 13 A C 2.398 179.989 177.584 0.012 0.000 1.181 13 A CA 1.646 53.442 52.037 -0.403 0.000 0.620 13 A CB -0.702 17.874 19.000 -0.706 0.000 0.821 13 A HN 0.549 nan 8.150 nan 0.000 0.443 14 A N -0.050 122.723 122.820 -0.077 0.000 1.933 14 A HA -0.169 4.151 4.320 0.001 0.000 0.218 14 A C 2.235 179.843 177.584 0.041 0.000 1.175 14 A CA 1.666 53.679 52.037 -0.040 0.000 0.628 14 A CB -0.409 18.258 19.000 -0.556 0.000 0.814 14 A HN 0.542 nan 8.150 nan 0.000 0.444 15 R N -0.877 119.639 120.500 0.026 0.000 2.073 15 R HA -0.033 4.308 4.340 0.001 0.000 0.229 15 R C 2.058 178.467 176.300 0.182 0.000 1.120 15 R CA 1.314 57.477 56.100 0.104 0.000 0.967 15 R CB -0.517 29.835 30.300 0.087 0.000 0.862 15 R HN 0.364 nan 8.270 nan 0.000 0.436 16 V N 1.552 121.589 119.914 0.206 0.000 2.287 16 V HA -0.269 3.852 4.120 0.001 0.000 0.248 16 V C 2.297 178.593 176.094 0.337 0.000 1.053 16 V CA 1.802 64.267 62.300 0.275 0.000 1.027 16 V CB -0.477 31.585 31.823 0.398 0.000 0.646 16 V HN 0.287 nan 8.190 nan 0.000 0.447 17 L N 0.190 121.666 121.223 0.422 0.000 2.017 17 L HA -0.085 4.255 4.340 0.001 0.000 0.208 17 L C 2.717 179.894 176.870 0.511 0.000 1.073 17 L CA 1.876 57.021 54.840 0.508 0.000 0.745 17 L CB -1.319 41.035 42.059 0.493 0.000 0.894 17 L HN 0.480 nan 8.230 nan 0.000 0.432 18 G N -0.392 108.603 108.800 0.325 0.000 2.440 18 G HA2 -0.268 3.692 3.960 0.001 0.000 0.218 18 G HA3 -0.268 3.692 3.960 0.001 0.000 0.218 18 G C 1.732 176.854 174.900 0.370 0.000 1.154 18 G CA 0.900 46.165 45.100 0.275 0.000 0.767 18 G HN 0.482 nan 8.290 nan 0.000 0.552 19 A N 0.226 123.267 122.820 0.368 0.000 1.929 19 A HA 0.236 4.556 4.320 0.001 0.000 0.216 19 A C 2.377 180.206 177.584 0.407 0.000 1.176 19 A CA 0.932 53.253 52.037 0.473 0.000 0.628 19 A CB -0.294 18.939 19.000 0.387 0.000 0.816 19 A HN 0.342 nan 8.150 nan 0.000 0.444 20 L N -2.111 119.313 121.223 0.334 0.000 2.291 20 L HA -0.054 4.287 4.340 0.001 0.000 0.214 20 L C 2.043 179.049 176.870 0.227 0.000 1.120 20 L CA 0.765 55.752 54.840 0.244 0.000 0.799 20 L CB -0.278 41.910 42.059 0.215 0.000 0.925 20 L HN 0.401 nan 8.230 nan 0.000 0.446 21 F N -2.449 117.676 119.950 0.292 0.000 2.569 21 F HA -0.112 4.416 4.527 0.001 0.000 0.295 21 F C 2.091 177.919 175.800 0.047 0.000 1.115 21 F CA 0.761 58.844 58.000 0.139 0.000 1.450 21 F CB -0.017 39.240 39.000 0.429 0.000 1.107 21 F HN -0.034 nan 8.300 nan 0.000 0.563 22 Y N -1.545 118.839 120.300 0.139 0.000 2.479 22 Y HA 0.159 4.710 4.550 0.001 0.000 0.283 22 Y C -0.214 175.546 175.900 -0.233 0.000 1.109 22 Y CA -0.008 57.983 58.100 -0.182 0.000 1.239 22 Y CB 0.118 38.264 38.460 -0.524 0.000 1.108 22 Y HN -0.174 nan 8.280 nan 0.000 0.548 23 Y N 0.059 120.435 120.300 0.127 0.000 2.487 23 Y HA 0.634 5.184 4.550 0.001 0.000 0.337 23 Y C 0.299 175.566 175.900 -1.055 0.000 1.076 23 Y CA -1.650 56.304 58.100 -0.243 0.000 1.115 23 Y CB 0.833 39.229 38.460 -0.106 0.000 1.235 23 Y HN -0.049 nan 8.280 nan 0.000 0.468 24 A N 4.013 126.122 122.820 -1.186 0.000 2.477 24 A HA 0.230 4.550 4.320 0.001 0.000 0.246 24 A C -1.555 175.580 177.584 -0.749 0.000 1.078 24 A CA -1.174 49.925 52.037 -1.563 0.000 0.770 24 A CB -0.123 18.425 19.000 -0.753 0.000 1.011 24 A HN 0.637 nan 8.150 nan 0.000 0.494 25 P HA -0.172 nan 4.420 nan 0.000 0.219 25 P C 0.624 177.784 177.300 -0.233 0.000 1.146 25 P CA 1.393 64.287 63.100 -0.344 0.000 0.808 25 P CB 0.217 31.771 31.700 -0.242 0.000 0.779 26 E N 0.053 120.144 120.200 -0.181 0.000 2.489 26 E HA 0.023 4.374 4.350 0.001 0.000 0.193 26 E C 1.052 177.580 176.600 -0.120 0.000 1.057 26 E CA -0.124 56.206 56.400 -0.116 0.000 0.866 26 E CB 0.038 29.701 29.700 -0.063 0.000 0.916 26 E HN 0.331 nan 8.360 nan 0.000 0.500 27 S N 0.053 115.656 115.700 -0.161 0.000 2.596 27 S HA 0.251 4.722 4.470 0.001 0.000 0.260 27 S C 1.374 175.892 174.600 -0.136 0.000 1.336 27 S CA -0.105 58.013 58.200 -0.138 0.000 0.993 27 S CB 1.539 64.647 63.200 -0.153 0.000 0.923 27 S HN 0.103 nan 8.310 nan 0.000 0.567 28 A N 0.809 123.550 122.820 -0.132 0.000 1.898 28 A HA -0.020 4.300 4.320 0.001 0.000 0.216 28 A C 2.015 179.497 177.584 -0.169 0.000 1.181 28 A CA 1.677 53.637 52.037 -0.128 0.000 0.620 28 A CB -1.247 17.687 19.000 -0.110 0.000 0.819 28 A HN 0.890 nan 8.150 nan 0.000 0.442 29 E N -0.080 119.958 120.200 -0.270 0.000 2.110 29 E HA -0.037 4.313 4.350 0.001 0.000 0.193 29 E C 1.964 178.452 176.600 -0.186 0.000 0.988 29 E CA 1.678 57.865 56.400 -0.355 0.000 0.804 29 E CB -0.284 28.867 29.700 -0.914 0.000 0.745 29 E HN 0.612 nan 8.360 nan 0.000 0.458 30 A N -0.130 122.598 122.820 -0.154 0.000 2.070 30 A HA 0.474 4.795 4.320 0.001 0.000 0.202 30 A C 2.165 179.668 177.584 -0.135 0.000 1.277 30 A CA 0.639 52.614 52.037 -0.105 0.000 0.872 30 A CB -0.325 18.600 19.000 -0.124 0.000 0.933 30 A HN 0.212 nan 8.150 nan 0.000 0.475 31 A N 1.248 123.981 122.820 -0.145 0.000 1.903 31 A HA -0.101 4.220 4.320 0.001 0.000 0.219 31 A C 0.072 177.585 177.584 -0.117 0.000 1.191 31 A CA 2.258 54.211 52.037 -0.140 0.000 0.638 31 A CB -1.731 17.203 19.000 -0.110 0.000 0.823 31 A HN 0.437 nan 8.150 nan 0.000 0.451 32 P HA -0.078 nan 4.420 nan 0.000 0.220 32 P C 1.354 178.614 177.300 -0.065 0.000 1.148 32 P CA 0.769 63.831 63.100 -0.063 0.000 0.803 32 P CB -0.127 31.547 31.700 -0.044 0.000 0.782 33 L N -1.510 119.670 121.223 -0.072 0.000 2.095 33 L HA -0.091 4.249 4.340 0.001 0.000 0.204 33 L C 2.388 179.177 176.870 -0.136 0.000 1.080 33 L CA 0.986 55.785 54.840 -0.068 0.000 0.759 33 L CB -1.276 40.772 42.059 -0.018 0.000 0.914 33 L HN -0.176 nan 8.230 nan 0.000 0.439 34 V N 0.754 120.558 119.914 -0.182 0.000 2.282 34 V HA -0.365 3.756 4.120 0.001 0.000 0.249 34 V C 2.854 178.810 176.094 -0.230 0.000 1.057 34 V CA 2.089 64.199 62.300 -0.316 0.000 1.032 34 V CB -1.026 30.468 31.823 -0.550 0.000 0.645 34 V HN 0.509 nan 8.190 nan 0.000 0.447 35 A N -0.737 121.988 122.820 -0.158 0.000 1.933 35 A HA -0.160 4.161 4.320 0.001 0.000 0.218 35 A C 2.398 179.944 177.584 -0.064 0.000 1.175 35 A CA 2.103 54.087 52.037 -0.089 0.000 0.628 35 A CB -0.608 18.358 19.000 -0.057 0.000 0.814 35 A HN 0.345 nan 8.150 nan 0.000 0.444 36 V N -0.044 119.822 119.914 -0.080 0.000 2.323 36 V HA -0.189 3.932 4.120 0.001 0.000 0.244 36 V C 2.456 178.457 176.094 -0.156 0.000 1.041 36 V CA 1.817 64.091 62.300 -0.043 0.000 1.025 36 V CB -0.554 31.264 31.823 -0.008 0.000 0.656 36 V HN 0.587 nan 8.190 nan 0.000 0.451 37 L N 0.588 121.554 121.223 -0.429 0.000 2.362 37 L HA -0.087 4.254 4.340 0.001 0.000 0.219 37 L C 2.137 178.697 176.870 -0.517 0.000 1.134 37 L CA 1.694 55.940 54.840 -0.990 0.000 0.807 37 L CB -0.755 40.409 42.059 -1.492 0.000 0.927 37 L HN 0.557 nan 8.230 nan 0.000 0.447 38 T N -4.460 110.006 114.554 -0.146 0.000 3.145 38 T HA 0.186 4.536 4.350 0.001 0.000 0.255 38 T C 0.486 175.249 174.700 0.105 0.000 1.039 38 T CA -0.254 61.877 62.100 0.052 0.000 0.928 38 T CB -0.017 68.890 68.868 0.066 0.000 1.029 38 T HN 0.197 nan 8.240 nan 0.000 0.554 39 S N 0.300 116.076 115.700 0.127 0.000 2.599 39 S HA 0.604 5.075 4.470 0.001 0.000 0.287 39 S C -1.339 173.411 174.600 0.250 0.000 1.105 39 S CA -1.072 57.222 58.200 0.156 0.000 0.899 39 S CB 1.448 64.709 63.200 0.101 0.000 1.100 39 S HN 0.079 nan 8.310 nan 0.000 0.482 40 D N 0.404 120.908 120.400 0.172 0.000 2.400 40 D HA 0.490 5.131 4.640 0.001 0.000 0.238 40 D C 1.397 177.758 176.300 0.102 0.000 1.157 40 D CA 1.916 55.990 54.000 0.123 0.000 0.889 40 D CB 0.520 41.355 40.800 0.058 0.000 1.199 40 D HN 1.010 nan 8.370 nan 0.000 0.436 41 G N 1.279 110.074 108.800 -0.007 0.000 2.436 41 G HA2 -0.249 3.712 3.960 0.001 0.000 0.204 41 G HA3 -0.249 3.712 3.960 0.001 0.000 0.204 41 G C 1.292 176.186 174.900 -0.009 0.000 1.026 41 G CA 0.288 45.383 45.100 -0.008 0.000 0.658 41 G HN 0.558 nan 8.290 nan 0.000 0.499 42 W N 2.586 123.912 121.300 0.044 0.000 2.325 42 W HA -0.119 4.542 4.660 0.001 0.000 0.299 42 W C 1.860 178.454 176.519 0.125 0.000 1.215 42 W CA 2.220 59.609 57.345 0.073 0.000 1.244 42 W CB -1.019 28.447 29.460 0.011 0.000 1.140 42 W HN 0.539 nan 8.180 nan 0.000 0.523 43 E N 1.287 120.838 120.200 -1.082 0.000 2.209 43 E HA -0.216 4.135 4.350 0.001 0.000 0.196 43 E C 1.670 178.120 176.600 -0.250 0.000 0.993 43 E CA 2.235 58.083 56.400 -0.920 0.000 0.819 43 E CB -1.383 27.680 29.700 -1.061 0.000 0.745 43 E HN 0.210 nan 8.360 nan 0.000 0.477 44 T N 1.157 115.620 114.554 -0.151 0.000 2.849 44 T HA -0.124 4.227 4.350 0.001 0.000 0.270 44 T C 1.651 176.378 174.700 0.045 0.000 1.066 44 T CA 1.589 63.667 62.100 -0.036 0.000 1.130 44 T CB -0.022 68.836 68.868 -0.016 0.000 0.864 44 T HN 0.310 nan 8.240 nan 0.000 0.481 45 Q N -1.462 118.408 119.800 0.117 0.000 2.317 45 Q HA 0.088 4.429 4.340 0.001 0.000 0.220 45 Q C 0.378 176.509 176.000 0.218 0.000 0.873 45 Q CA -0.282 55.613 55.803 0.153 0.000 0.936 45 Q CB 0.524 29.359 28.738 0.161 0.000 1.105 45 Q HN 0.544 nan 8.270 nan 0.000 0.520 46 W N 4.841 126.212 121.300 0.118 0.000 2.216 46 W HA 0.129 4.790 4.660 0.001 0.000 0.326 46 W C -2.318 174.272 176.519 0.118 0.000 1.319 46 W CA -1.459 55.991 57.345 0.175 0.000 1.213 46 W CB 0.839 30.475 29.460 0.295 0.000 1.171 46 W HN -0.090 nan 8.180 nan 0.000 0.557 47 P HA 0.243 nan 4.420 nan 0.000 0.231 47 P C -0.955 176.425 177.300 0.133 0.000 1.811 47 P CA 0.407 63.528 63.100 0.035 0.000 1.051 47 P CB 0.022 31.730 31.700 0.013 0.000 1.951 48 L N 2.385 123.738 121.223 0.217 0.000 2.506 48 L HA 0.448 4.788 4.340 0.001 0.000 0.257 48 L C -2.536 174.406 176.870 0.119 0.000 0.964 48 L CA -2.544 52.407 54.840 0.186 0.000 0.836 48 L CB 2.992 45.225 42.059 0.288 0.000 1.384 48 L HN -0.074 nan 8.230 nan 0.000 0.410 49 P HA 0.002 nan 4.420 nan 0.000 0.267 49 P C 0.359 177.672 177.300 0.022 0.000 1.200 49 P CA 0.017 63.139 63.100 0.037 0.000 0.772 49 P CB 0.687 32.399 31.700 0.020 0.000 0.855 50 E N 2.524 122.724 120.200 0.001 0.000 2.097 50 E HA -0.290 4.061 4.350 0.001 0.000 0.196 50 E C 1.694 178.274 176.600 -0.033 0.000 1.000 50 E CA 1.660 58.043 56.400 -0.030 0.000 0.804 50 E CB -0.365 29.315 29.700 -0.033 0.000 0.740 50 E HN 0.505 nan 8.360 nan 0.000 0.454 51 A N 0.328 123.137 122.820 -0.019 0.000 1.972 51 A HA -0.139 4.182 4.320 0.001 0.000 0.219 51 A C 2.306 179.880 177.584 -0.015 0.000 1.169 51 A CA 1.688 53.714 52.037 -0.019 0.000 0.635 51 A CB -0.395 18.596 19.000 -0.014 0.000 0.810 51 A HN 0.305 nan 8.150 nan 0.000 0.446 52 S N -0.320 115.377 115.700 -0.004 0.000 2.447 52 S HA 0.019 4.489 4.470 0.001 0.000 0.233 52 S C 1.595 176.200 174.600 0.007 0.000 1.006 52 S CA 1.191 59.392 58.200 0.003 0.000 0.957 52 S CB -0.250 62.962 63.200 0.020 0.000 0.773 52 S HN 0.530 nan 8.310 nan 0.000 0.507 53 L N 0.603 121.822 121.223 -0.007 0.000 2.253 53 L HA 0.196 4.536 4.340 0.001 0.000 0.205 53 L C 2.719 179.570 176.870 -0.031 0.000 1.078 53 L CA 0.586 55.412 54.840 -0.022 0.000 0.805 53 L CB -0.798 41.176 42.059 -0.140 0.000 0.963 53 L HN 0.255 nan 8.230 nan 0.000 0.459 54 A N 1.807 124.598 122.820 -0.049 0.000 1.882 54 A HA -0.233 4.087 4.320 0.001 0.000 0.220 54 A C 0.041 177.622 177.584 -0.006 0.000 1.253 54 A CA 2.624 54.638 52.037 -0.038 0.000 0.664 54 A CB -2.219 16.762 19.000 -0.033 0.000 0.838 54 A HN 0.304 nan 8.150 nan 0.000 0.460 55 P HA -0.121 nan 4.420 nan 0.000 0.218 55 P C 1.498 178.792 177.300 -0.010 0.000 1.148 55 P CA 1.116 64.207 63.100 -0.015 0.000 0.822 55 P CB -0.243 31.436 31.700 -0.035 0.000 0.784 56 L N -1.089 120.144 121.223 0.017 0.000 2.156 56 L HA -0.083 4.258 4.340 0.001 0.000 0.208 56 L C 2.677 179.711 176.870 0.272 0.000 1.095 56 L CA 0.782 55.626 54.840 0.007 0.000 0.770 56 L CB -1.004 41.082 42.059 0.044 0.000 0.914 56 L HN -0.179 nan 8.230 nan 0.000 0.439 57 V N 0.184 120.335 119.914 0.394 0.000 2.252 57 V HA -0.339 3.781 4.120 0.001 0.000 0.249 57 V C 2.607 178.882 176.094 0.302 0.000 1.056 57 V CA 2.631 65.215 62.300 0.473 0.000 1.022 57 V CB -1.004 30.918 31.823 0.165 0.000 0.641 57 V HN 0.544 nan 8.190 nan 0.000 0.445 58 T N 0.310 114.951 114.554 0.145 0.000 2.737 58 T HA -0.121 4.230 4.350 0.001 0.000 0.265 58 T C 2.074 176.814 174.700 0.067 0.000 1.038 58 T CA 1.451 63.606 62.100 0.092 0.000 1.144 58 T CB -0.562 68.329 68.868 0.039 0.000 0.866 58 T HN 0.559 nan 8.240 nan 0.000 0.434 59 A N 1.268 124.082 122.820 -0.009 0.000 1.908 59 A HA -0.026 4.295 4.320 0.001 0.000 0.218 59 A C 1.975 179.507 177.584 -0.086 0.000 1.181 59 A CA 1.315 53.288 52.037 -0.107 0.000 0.627 59 A CB -1.121 17.734 19.000 -0.241 0.000 0.818 59 A HN 0.414 nan 8.150 nan 0.000 0.445 60 F N 0.158 120.099 119.950 -0.014 0.000 2.269 60 F HA -0.146 4.381 4.527 0.001 0.000 0.301 60 F C 2.519 178.394 175.800 0.124 0.000 1.082 60 F CA 1.671 59.658 58.000 -0.022 0.000 1.360 60 F CB -0.296 38.622 39.000 -0.138 0.000 1.041 60 F HN 0.355 nan 8.300 nan 0.000 0.512 61 Q N -1.038 118.927 119.800 0.275 0.000 2.360 61 Q HA 0.055 4.395 4.340 0.001 0.000 0.202 61 Q C 0.310 176.394 176.000 0.139 0.000 0.915 61 Q CA 0.154 56.080 55.803 0.206 0.000 0.943 61 Q CB -0.024 28.815 28.738 0.169 0.000 1.064 61 Q HN 0.104 nan 8.270 nan 0.000 0.511 62 T N 2.786 117.405 114.554 0.107 0.000 2.793 62 T HA 0.018 4.369 4.350 0.001 0.000 0.289 62 T C 0.280 175.000 174.700 0.034 0.000 0.956 62 T CA 0.060 62.187 62.100 0.045 0.000 1.177 62 T CB 0.456 69.323 68.868 -0.002 0.000 0.897 62 T HN 0.090 nan 8.240 nan 0.000 0.533 63 Q N 1.245 121.052 119.800 0.013 0.000 2.396 63 Q HA 0.500 4.841 4.340 0.001 0.000 0.221 63 Q C 0.049 176.010 176.000 -0.065 0.000 1.025 63 Q CA -0.430 55.365 55.803 -0.013 0.000 0.946 63 Q CB 1.154 29.889 28.738 -0.004 0.000 1.224 63 Q HN 0.763 nan 8.270 nan 0.000 0.539 64 C N 0.235 119.484 119.300 -0.085 0.000 3.146 64 C HA 0.107 4.567 4.460 0.001 0.000 0.405 64 C C 1.433 176.387 174.990 -0.060 0.000 1.012 64 C CA -0.437 58.507 59.018 -0.124 0.000 1.217 64 C CB 1.068 28.617 27.740 -0.317 0.000 1.599 64 C HN 1.061 nan 8.230 nan 0.000 0.567 65 E N 2.490 122.671 120.200 -0.032 0.000 2.097 65 E HA -0.189 4.161 4.350 0.001 0.000 0.196 65 E C 0.780 177.398 176.600 0.031 0.000 1.000 65 E CA 1.730 58.130 56.400 -0.000 0.000 0.804 65 E CB 0.041 29.745 29.700 0.006 0.000 0.740 65 E HN 0.774 nan 8.360 nan 0.000 0.454 66 E N 0.601 120.845 120.200 0.073 0.000 2.316 66 E HA 0.040 4.391 4.350 0.001 0.000 0.275 66 E C -0.825 175.898 176.600 0.205 0.000 1.029 66 E CA -0.242 56.249 56.400 0.151 0.000 0.871 66 E CB 0.732 30.572 29.700 0.234 0.000 1.022 66 E HN 0.079 nan 8.360 nan 0.000 0.418 67 T N 3.820 118.435 114.554 0.102 0.000 2.898 67 T HA 0.025 4.375 4.350 0.001 0.000 0.301 67 T C 0.923 175.625 174.700 0.003 0.000 1.049 67 T CA -0.097 62.013 62.100 0.017 0.000 1.095 67 T CB 0.436 69.317 68.868 0.021 0.000 0.976 67 T HN 0.580 nan 8.240 nan 0.000 0.539 68 H N 1.328 120.413 119.070 0.025 0.000 2.321 68 H HA -0.167 4.390 4.556 0.001 0.000 0.295 68 H C 2.401 177.794 175.328 0.109 0.000 1.102 68 H CA 1.505 57.520 56.048 -0.055 0.000 1.266 68 H CB -0.127 29.509 29.762 -0.211 0.000 1.363 68 H HN 0.731 nan 8.280 nan 0.000 0.492 69 A N 0.958 123.891 122.820 0.188 0.000 1.883 69 A HA -0.274 4.046 4.320 0.001 0.000 0.217 69 A C 2.216 179.929 177.584 0.214 0.000 1.186 69 A CA 1.964 54.110 52.037 0.181 0.000 0.624 69 A CB -0.541 18.520 19.000 0.102 0.000 0.822 69 A HN 0.495 nan 8.150 nan 0.000 0.444 70 Q N -0.744 119.145 119.800 0.147 0.000 2.079 70 Q HA -0.049 4.291 4.340 0.001 0.000 0.200 70 Q C 2.451 178.526 176.000 0.126 0.000 0.974 70 Q CA 1.334 57.213 55.803 0.127 0.000 0.840 70 Q CB -0.386 28.413 28.738 0.101 0.000 0.898 70 Q HN 0.682 nan 8.270 nan 0.000 0.430 71 A N 0.249 123.133 122.820 0.106 0.000 1.877 71 A HA -0.204 4.117 4.320 0.001 0.000 0.216 71 A C 1.738 179.349 177.584 0.045 0.000 1.186 71 A CA 1.214 53.284 52.037 0.054 0.000 0.620 71 A CB -1.098 17.845 19.000 -0.095 0.000 0.822 71 A HN 0.623 nan 8.150 nan 0.000 0.443 72 W N 0.567 121.833 121.300 -0.057 0.000 2.363 72 W HA -0.219 4.441 4.660 0.001 0.000 0.296 72 W C 2.369 178.954 176.519 0.110 0.000 1.212 72 W CA 2.174 59.495 57.345 -0.040 0.000 1.260 72 W CB -0.114 29.379 29.460 0.056 0.000 1.131 72 W HN 0.480 nan 8.180 nan 0.000 0.530 73 Q N 0.656 120.603 119.800 0.246 0.000 2.020 73 Q HA -0.227 4.113 4.340 0.001 0.000 0.202 73 Q C 2.369 178.353 176.000 -0.027 0.000 0.982 73 Q CA 2.396 58.266 55.803 0.112 0.000 0.838 73 Q CB -0.697 28.133 28.738 0.153 0.000 0.899 73 Q HN 0.296 nan 8.270 nan 0.000 0.423 74 R N -0.632 119.868 120.500 -0.001 0.000 2.103 74 R HA -0.150 4.190 4.340 0.001 0.000 0.242 74 R C 2.159 178.393 176.300 -0.109 0.000 1.142 74 R CA 1.835 57.924 56.100 -0.018 0.000 0.960 74 R CB -0.304 30.005 30.300 0.015 0.000 0.858 74 R HN 0.394 nan 8.270 nan 0.000 0.439 75 L N -1.453 119.634 121.223 -0.227 0.000 2.209 75 L HA 0.005 4.346 4.340 0.001 0.000 0.207 75 L C 1.308 177.778 176.870 -0.667 0.000 1.094 75 L CA 0.764 55.344 54.840 -0.432 0.000 0.790 75 L CB 0.064 41.800 42.059 -0.537 0.000 0.932 75 L HN 0.168 nan 8.230 nan 0.000 0.447 76 F N -2.887 116.789 119.950 -0.457 0.000 2.789 76 F HA 0.155 4.682 4.527 0.001 0.000 0.320 76 F C 1.509 177.054 175.800 -0.424 0.000 1.079 76 F CA 0.071 57.729 58.000 -0.569 0.000 1.205 76 F CB 0.452 38.737 39.000 -1.193 0.000 1.046 76 F HN -0.297 nan 8.300 nan 0.000 0.586 77 V N -1.549 118.255 119.914 -0.184 0.000 3.054 77 V HA 0.721 4.842 4.120 0.001 0.000 0.227 77 V C 1.086 177.166 176.094 -0.024 0.000 1.252 77 V CA 0.659 62.912 62.300 -0.079 0.000 1.279 77 V CB 0.229 32.011 31.823 -0.068 0.000 1.118 77 V HN 0.289 nan 8.190 nan 0.000 0.504 78 G N 0.685 109.452 108.800 -0.056 0.000 2.250 78 G HA2 -0.001 3.960 3.960 0.001 0.000 0.252 78 G HA3 -0.001 3.960 3.960 0.001 0.000 0.252 78 G C -2.393 172.398 174.900 -0.182 0.000 1.325 78 G CA 0.176 45.224 45.100 -0.087 0.000 1.091 78 G HN 0.122 nan 8.290 nan 0.000 0.476 79 P HA 0.119 nan 4.420 nan 0.000 0.224 79 P C 0.482 177.512 177.300 -0.450 0.000 1.157 79 P CA 0.788 63.568 63.100 -0.533 0.000 0.799 79 P CB 0.119 31.280 31.700 -0.899 0.000 0.809 80 W N 1.021 122.331 121.300 0.017 0.000 2.086 80 W HA 0.484 5.145 4.660 0.001 0.000 0.355 80 W C 0.779 177.306 176.519 0.014 0.000 1.313 80 W CA -1.300 56.053 57.345 0.012 0.000 1.358 80 W CB -0.070 29.394 29.460 0.006 0.000 1.166 80 W HN -0.118 nan 8.180 nan 0.000 0.630 81 A N 1.678 124.683 122.820 0.307 0.000 2.587 81 A HA 0.139 4.459 4.320 0.001 0.000 0.235 81 A C -0.324 177.337 177.584 0.129 0.000 1.044 81 A CA -0.065 52.072 52.037 0.168 0.000 0.754 81 A CB -0.345 18.727 19.000 0.121 0.000 0.968 81 A HN 0.605 nan 8.150 nan 0.000 0.509 82 L N 4.260 125.543 121.223 0.099 0.000 2.349 82 L HA 0.220 4.561 4.340 0.001 0.000 0.275 82 L C -1.247 175.657 176.870 0.056 0.000 1.115 82 L CA -1.629 53.243 54.840 0.053 0.000 0.820 82 L CB 0.864 42.949 42.059 0.043 0.000 1.135 82 L HN 0.565 nan 8.230 nan 0.000 0.445 83 P HA -0.094 nan 4.420 nan 0.000 0.217 83 P C 0.394 177.766 177.300 0.121 0.000 1.150 83 P CA 0.817 63.942 63.100 0.042 0.000 0.832 83 P CB 0.345 32.034 31.700 -0.018 0.000 0.787 84 S N -0.511 115.297 115.700 0.181 0.000 2.539 84 S HA 0.449 4.920 4.470 0.001 0.000 0.235 84 S C -2.856 172.032 174.600 0.479 0.000 1.326 84 S CA -1.712 56.739 58.200 0.419 0.000 1.183 84 S CB 0.158 63.603 63.200 0.408 0.000 1.073 84 S HN -0.208 nan 8.310 nan 0.000 0.480 85 P HA 0.200 nan 4.420 nan 0.000 0.267 85 P C -2.281 175.157 177.300 0.230 0.000 1.209 85 P CA -1.273 61.960 63.100 0.222 0.000 0.763 85 P CB 0.361 32.191 31.700 0.217 0.000 0.816 86 P HA 0.063 nan 4.420 nan 0.000 0.249 86 P C -0.719 176.117 177.300 -0.773 0.000 1.544 86 P CA 0.257 62.891 63.100 -0.778 0.000 0.932 86 P CB 0.175 31.308 31.700 -0.944 0.000 1.524 87 W N -0.160 121.056 121.300 -0.139 0.000 2.429 87 W HA 0.348 5.009 4.660 0.001 0.000 0.314 87 W C 1.411 177.605 176.519 -0.541 0.000 1.062 87 W CA -0.424 56.763 57.345 -0.264 0.000 1.211 87 W CB 1.367 30.712 29.460 -0.191 0.000 1.305 87 W HN -0.020 nan 8.180 nan 0.000 0.476 88 G N 1.578 109.856 108.800 -0.871 0.000 2.513 88 G HA2 -0.352 3.608 3.960 0.001 0.000 0.219 88 G HA3 -0.352 3.608 3.960 0.001 0.000 0.219 88 G C 1.584 176.160 174.900 -0.541 0.000 1.160 88 G CA 1.782 45.965 45.100 -1.529 0.000 0.767 88 G HN 0.489 nan 8.290 nan 0.000 0.571 89 S N 0.156 115.696 115.700 -0.267 0.000 2.442 89 S HA -0.055 4.416 4.470 0.001 0.000 0.236 89 S C 2.204 176.730 174.600 -0.123 0.000 1.007 89 S CA 1.185 59.304 58.200 -0.135 0.000 0.965 89 S CB -0.286 62.853 63.200 -0.102 0.000 0.773 89 S HN 0.134 nan 8.310 nan 0.000 0.504 90 V N 0.307 120.107 119.914 -0.190 0.000 2.380 90 V HA -0.195 3.926 4.120 0.001 0.000 0.251 90 V C 2.131 177.972 176.094 -0.421 0.000 1.063 90 V CA 2.003 64.088 62.300 -0.359 0.000 1.055 90 V CB -1.013 30.486 31.823 -0.540 0.000 0.657 90 V HN 0.695 nan 8.190 nan 0.000 0.455 91 W N -1.257 120.050 121.300 0.010 0.000 2.630 91 W HA 0.255 4.915 4.660 0.001 0.000 0.271 91 W C 2.010 178.653 176.519 0.207 0.000 1.244 91 W CA 0.031 57.454 57.345 0.130 0.000 1.353 91 W CB -0.176 29.400 29.460 0.194 0.000 1.080 91 W HN 0.079 nan 8.180 nan 0.000 0.594 92 L N -0.453 120.952 121.223 0.304 0.000 2.513 92 L HA 0.140 4.480 4.340 0.001 0.000 0.222 92 L C 0.519 177.598 176.870 0.348 0.000 1.096 92 L CA 0.317 55.360 54.840 0.338 0.000 0.857 92 L CB -0.118 42.059 42.059 0.196 0.000 1.026 92 L HN -0.181 nan 8.230 nan 0.000 0.469 93 D N 0.457 120.936 120.400 0.131 0.000 2.198 93 D HA 0.060 4.700 4.640 0.001 0.000 0.245 93 D C 0.997 177.003 176.300 -0.489 0.000 1.079 93 D CA -0.287 53.648 54.000 -0.107 0.000 0.854 93 D CB 2.058 42.800 40.800 -0.097 0.000 1.148 93 D HN -0.053 nan 8.370 nan 0.000 0.456 94 R N 2.767 122.685 120.500 -0.969 0.000 2.134 94 R HA -0.237 4.104 4.340 0.001 0.000 0.248 94 R C 1.020 176.945 176.300 -0.625 0.000 1.143 94 R CA 1.916 57.158 56.100 -1.429 0.000 0.957 94 R CB 0.120 29.930 30.300 -0.818 0.000 0.867 94 R HN 0.384 nan 8.270 nan 0.000 0.441 95 E N -0.253 119.738 120.200 -0.348 0.000 2.502 95 E HA 0.082 4.433 4.350 0.001 0.000 0.194 95 E C 0.056 176.569 176.600 -0.145 0.000 1.062 95 E CA 0.487 56.773 56.400 -0.190 0.000 0.867 95 E CB 0.585 30.203 29.700 -0.137 0.000 0.888 95 E HN 0.299 nan 8.360 nan 0.000 0.510 96 S N -0.823 114.783 115.700 -0.156 0.000 3.561 96 S HA -0.177 4.293 4.470 0.001 0.000 0.318 96 S C 0.365 174.891 174.600 -0.124 0.000 1.181 96 S CA 0.494 58.613 58.200 -0.135 0.000 0.916 96 S CB -2.162 60.954 63.200 -0.140 0.000 0.966 96 S HN 0.388 nan 8.310 nan 0.000 0.550 97 V N -0.468 119.382 119.914 -0.106 0.000 3.003 97 V HA 0.526 4.646 4.120 0.001 0.000 0.305 97 V C 0.920 176.958 176.094 -0.094 0.000 1.078 97 V CA -0.850 61.399 62.300 -0.085 0.000 1.083 97 V CB 0.711 32.499 31.823 -0.059 0.000 1.039 97 V HN 0.346 nan 8.190 nan 0.000 0.481 98 L N 2.519 123.678 121.223 -0.106 0.000 2.466 98 L HA 0.399 4.740 4.340 0.001 0.000 0.257 98 L C 0.442 177.313 176.870 0.001 0.000 1.189 98 L CA -0.422 54.313 54.840 -0.174 0.000 0.813 98 L CB -0.059 41.806 42.059 -0.323 0.000 1.118 98 L HN 0.860 nan 8.230 nan 0.000 0.471 99 F N -0.246 119.622 119.950 -0.138 0.000 3.004 99 F HA -0.214 4.313 4.527 0.001 0.000 0.264 99 F C 1.178 176.942 175.800 -0.060 0.000 0.979 99 F CA 0.472 58.424 58.000 -0.079 0.000 0.896 99 F CB -1.836 37.116 39.000 -0.079 0.000 0.813 99 F HN 0.611 nan 8.300 nan 0.000 0.804 100 G N 0.769 109.590 108.800 0.034 0.000 2.508 100 G HA2 0.325 4.286 3.960 0.001 0.000 0.278 100 G HA3 0.325 4.286 3.960 0.001 0.000 0.278 100 G C 0.792 175.711 174.900 0.032 0.000 1.389 100 G CA 0.168 45.277 45.100 0.014 0.000 1.050 100 G HN 0.308 nan 8.290 nan 0.000 0.522 101 D N -0.866 119.546 120.400 0.020 0.000 2.117 101 D HA -0.181 4.460 4.640 0.001 0.000 0.197 101 D C 2.421 178.759 176.300 0.063 0.000 0.987 101 D CA 1.944 55.967 54.000 0.039 0.000 0.829 101 D CB -0.802 40.015 40.800 0.028 0.000 0.961 101 D HN 0.357 nan 8.370 nan 0.000 0.460 102 S N -0.225 115.511 115.700 0.060 0.000 2.383 102 S HA -0.156 4.314 4.470 0.001 0.000 0.227 102 S C 2.006 176.660 174.600 0.090 0.000 1.026 102 S CA 1.497 59.752 58.200 0.092 0.000 0.981 102 S CB -1.185 62.061 63.200 0.077 0.000 0.818 102 S HN 0.320 nan 8.310 nan 0.000 0.472 103 T N 3.090 117.669 114.554 0.041 0.000 2.708 103 T HA 0.010 4.360 4.350 0.001 0.000 0.266 103 T C 1.695 176.442 174.700 0.078 0.000 1.037 103 T CA 1.302 63.423 62.100 0.035 0.000 1.146 103 T CB -0.667 68.183 68.868 -0.029 0.000 0.865 103 T HN 0.290 nan 8.240 nan 0.000 0.435 104 L N 1.709 122.986 121.223 0.091 0.000 2.042 104 L HA -0.023 4.317 4.340 0.001 0.000 0.210 104 L C 2.642 179.575 176.870 0.106 0.000 1.076 104 L CA 1.978 56.877 54.840 0.098 0.000 0.749 104 L CB -1.101 41.008 42.059 0.084 0.000 0.893 104 L HN 0.250 nan 8.230 nan 0.000 0.432 105 A N -0.767 122.126 122.820 0.122 0.000 1.940 105 A HA -0.212 4.109 4.320 0.001 0.000 0.219 105 A C 2.242 179.927 177.584 0.168 0.000 1.176 105 A CA 1.931 54.071 52.037 0.173 0.000 0.631 105 A CB -1.015 18.110 19.000 0.209 0.000 0.814 105 A HN 0.518 nan 8.150 nan 0.000 0.446 106 L N -0.214 121.029 121.223 0.033 0.000 2.046 106 L HA -0.096 4.245 4.340 0.001 0.000 0.208 106 L C 2.393 179.295 176.870 0.053 0.000 1.077 106 L CA 2.478 57.181 54.840 -0.227 0.000 0.747 106 L CB -0.664 41.320 42.059 -0.125 0.000 0.896 106 L HN 0.453 nan 8.230 nan 0.000 0.432 107 R N -0.974 119.579 120.500 0.089 0.000 2.073 107 R HA -0.186 4.154 4.340 0.001 0.000 0.234 107 R C 2.346 178.706 176.300 0.101 0.000 1.134 107 R CA 1.868 58.028 56.100 0.101 0.000 0.952 107 R CB -0.246 30.114 30.300 0.100 0.000 0.850 107 R HN 0.533 nan 8.270 nan 0.000 0.433 108 Q N -0.849 119.022 119.800 0.119 0.000 2.045 108 Q HA -0.254 4.087 4.340 0.001 0.000 0.206 108 Q C 1.717 177.806 176.000 0.148 0.000 0.991 108 Q CA 2.180 58.055 55.803 0.120 0.000 0.851 108 Q CB -0.377 28.440 28.738 0.132 0.000 0.911 108 Q HN 0.509 nan 8.270 nan 0.000 0.418 109 W N 0.881 122.209 121.300 0.048 0.000 2.338 109 W HA -0.201 4.460 4.660 0.001 0.000 0.304 109 W C 1.816 178.378 176.519 0.071 0.000 1.212 109 W CA 1.560 58.967 57.345 0.104 0.000 1.264 109 W CB -0.158 29.419 29.460 0.194 0.000 1.142 109 W HN 0.072 nan 8.180 nan 0.000 0.512 110 M N 0.079 119.620 119.600 -0.100 0.000 2.108 110 M HA -0.234 4.246 4.480 0.001 0.000 0.261 110 M C 2.259 178.405 176.300 -0.258 0.000 1.066 110 M CA 2.238 57.347 55.300 -0.317 0.000 1.107 110 M CB -0.583 32.002 32.600 -0.025 0.000 1.356 110 M HN -0.016 nan 8.290 nan 0.000 0.406 111 R N 0.465 120.895 120.500 -0.117 0.000 2.066 111 R HA -0.118 4.222 4.340 0.001 0.000 0.232 111 R C 2.032 178.272 176.300 -0.099 0.000 1.131 111 R CA 1.372 57.428 56.100 -0.074 0.000 0.955 111 R CB -0.114 30.177 30.300 -0.015 0.000 0.851 111 R HN 0.241 nan 8.270 nan 0.000 0.432 112 E N 0.924 121.061 120.200 -0.105 0.000 2.070 112 E HA -0.207 4.144 4.350 0.001 0.000 0.197 112 E C 1.354 177.859 176.600 -0.158 0.000 1.004 112 E CA 1.283 57.627 56.400 -0.092 0.000 0.805 112 E CB -0.105 29.572 29.700 -0.038 0.000 0.744 112 E HN 0.267 nan 8.360 nan 0.000 0.451 113 K N -0.216 119.991 120.400 -0.323 0.000 2.458 113 K HA 0.098 4.418 4.320 0.001 0.000 0.194 113 K C 0.828 177.304 176.600 -0.205 0.000 1.024 113 K CA 0.558 56.653 56.287 -0.320 0.000 1.108 113 K CB 0.089 32.226 32.500 -0.606 0.000 0.846 113 K HN 0.271 nan 8.250 nan 0.000 0.518 114 G N 2.365 111.074 108.800 -0.150 0.000 2.323 114 G HA2 -0.270 3.691 3.960 0.001 0.000 0.292 114 G HA3 -0.270 3.691 3.960 0.001 0.000 0.292 114 G C -0.024 174.851 174.900 -0.041 0.000 1.040 114 G CA 0.031 45.086 45.100 -0.075 0.000 0.942 114 G HN 0.340 nan 8.290 nan 0.000 0.506 115 I N -0.072 120.448 120.570 -0.084 0.000 2.325 115 I HA 0.212 4.382 4.170 0.001 0.000 0.291 115 I C 1.085 177.227 176.117 0.041 0.000 1.019 115 I CA -0.448 60.866 61.300 0.023 0.000 1.302 115 I CB 1.487 39.446 38.000 -0.068 0.000 1.401 115 I HN 0.047 nan 8.210 nan 0.000 0.485 116 Q N 5.286 125.151 119.800 0.108 0.000 2.219 116 Q HA 0.190 4.531 4.340 0.001 0.000 0.209 116 Q C -0.036 175.898 176.000 -0.110 0.000 0.854 116 Q CA -0.366 55.452 55.803 0.026 0.000 0.960 116 Q CB 0.384 29.167 28.738 0.075 0.000 1.116 116 Q HN 0.573 nan 8.270 nan 0.000 0.500 117 F N 2.724 122.392 119.950 -0.470 0.000 2.623 117 F HA -0.104 4.424 4.527 0.001 0.000 0.383 117 F C 0.289 175.865 175.800 -0.373 0.000 1.077 117 F CA 0.663 58.212 58.000 -0.752 0.000 1.268 117 F CB 0.547 38.989 39.000 -0.928 0.000 1.053 117 F HN -0.107 nan 8.300 nan 0.000 0.571 118 E N 6.253 125.979 120.200 -0.789 0.000 2.222 118 E HA 0.335 4.686 4.350 0.001 0.000 0.267 118 E C -0.811 175.497 176.600 -0.488 0.000 0.884 118 E CA -1.090 55.046 56.400 -0.439 0.000 0.764 118 E CB 2.205 31.731 29.700 -0.290 0.000 1.169 118 E HN 0.520 nan 8.360 nan 0.000 0.413 119 M N 1.381 120.864 119.600 -0.194 0.000 2.371 119 M HA 0.237 4.718 4.480 0.001 0.000 0.301 119 M C 0.361 176.638 176.300 -0.037 0.000 1.173 119 M CA -0.280 54.958 55.300 -0.103 0.000 1.020 119 M CB 0.684 33.304 32.600 0.034 0.000 1.490 119 M HN 0.169 nan 8.290 nan 0.000 0.485 120 K N 1.294 121.722 120.400 0.048 0.000 2.336 120 K HA -0.005 4.316 4.320 0.001 0.000 0.262 120 K C -0.238 176.423 176.600 0.101 0.000 0.992 120 K CA 0.035 56.382 56.287 0.100 0.000 0.927 120 K CB 0.444 33.066 32.500 0.203 0.000 0.956 120 K HN 0.775 nan 8.250 nan 0.000 0.495 121 Q N 1.727 121.576 119.800 0.081 0.000 2.300 121 Q HA -0.051 4.289 4.340 0.001 0.000 0.280 121 Q C -0.640 175.419 176.000 0.098 0.000 1.033 121 Q CA 0.648 56.494 55.803 0.071 0.000 0.903 121 Q CB 0.012 28.776 28.738 0.043 0.000 1.195 121 Q HN 0.742 nan 8.270 nan 0.000 0.386 122 N N 0.154 118.919 118.700 0.108 0.000 2.909 122 N HA -0.158 4.582 4.740 0.001 0.000 0.242 122 N C -1.195 174.489 175.510 0.289 0.000 0.975 122 N CA 0.906 54.040 53.050 0.140 0.000 0.921 122 N CB -0.431 38.099 38.487 0.071 0.000 1.112 122 N HN 0.694 nan 8.380 nan 0.000 0.581 123 E N 0.755 121.117 120.200 0.269 0.000 2.266 123 E HA 0.322 4.672 4.350 0.001 0.000 0.277 123 E C -2.293 174.408 176.600 0.168 0.000 1.018 123 E CA -1.680 54.864 56.400 0.240 0.000 0.840 123 E CB 0.762 30.614 29.700 0.253 0.000 1.082 123 E HN 0.059 nan 8.360 nan 0.000 0.395 124 P HA 0.095 nan 4.420 nan 0.000 0.271 124 P C 0.060 177.338 177.300 -0.038 0.000 1.218 124 P CA -0.060 62.665 63.100 -0.625 0.000 0.780 124 P CB 0.626 31.718 31.700 -1.013 0.000 0.901 125 E N 0.816 121.022 120.200 0.010 0.000 2.338 125 E HA -0.144 4.206 4.350 0.001 0.000 0.197 125 E C 0.653 177.351 176.600 0.163 0.000 1.007 125 E CA 1.067 57.536 56.400 0.114 0.000 0.849 125 E CB -0.408 29.359 29.700 0.111 0.000 0.774 125 E HN 0.539 nan 8.360 nan 0.000 0.506 126 D N -0.532 119.962 120.400 0.157 0.000 2.561 126 D HA -0.076 4.564 4.640 0.001 0.000 0.232 126 D C -0.099 176.388 176.300 0.311 0.000 1.198 126 D CA -0.317 53.806 54.000 0.205 0.000 0.826 126 D CB -0.541 40.300 40.800 0.068 0.000 0.992 126 D HN 0.098 nan 8.370 nan 0.000 0.490 127 H N 0.585 119.825 119.070 0.283 0.000 2.803 127 H HA -0.022 4.535 4.556 0.001 0.000 0.330 127 H C 0.617 176.068 175.328 0.206 0.000 1.057 127 H CA -0.206 55.939 56.048 0.161 0.000 1.458 127 H CB 0.530 30.437 29.762 0.241 0.000 1.470 127 H HN 0.039 nan 8.280 nan 0.000 0.560 128 F N 4.746 124.632 119.950 -0.106 0.000 2.085 128 F HA -0.270 4.258 4.527 0.001 0.000 0.299 128 F C 2.134 177.963 175.800 0.049 0.000 1.096 128 F CA 2.516 60.440 58.000 -0.127 0.000 1.227 128 F CB -0.535 38.085 39.000 -0.634 0.000 0.983 128 F HN 0.673 nan 8.300 nan 0.000 0.482 129 G N -1.345 107.717 108.800 0.437 0.000 2.394 129 G HA2 -0.168 3.792 3.960 0.001 0.000 0.215 129 G HA3 -0.168 3.792 3.960 0.001 0.000 0.215 129 G C 1.676 176.642 174.900 0.110 0.000 1.165 129 G CA 0.809 46.109 45.100 0.334 0.000 0.784 129 G HN 0.468 nan 8.290 nan 0.000 0.535 130 S N 0.966 116.737 115.700 0.119 0.000 2.368 130 S HA -0.028 4.443 4.470 0.001 0.000 0.225 130 S C 2.274 176.841 174.600 -0.054 0.000 1.030 130 S CA 0.788 58.950 58.200 -0.063 0.000 0.999 130 S CB -0.381 62.793 63.200 -0.043 0.000 0.844 130 S HN 0.271 nan 8.310 nan 0.000 0.459 131 L N 0.989 122.202 121.223 -0.016 0.000 2.043 131 L HA -0.140 4.200 4.340 0.001 0.000 0.212 131 L C 2.410 179.172 176.870 -0.181 0.000 1.075 131 L CA 1.280 56.067 54.840 -0.088 0.000 0.752 131 L CB -0.607 41.436 42.059 -0.027 0.000 0.891 131 L HN 0.299 nan 8.230 nan 0.000 0.432 132 L N -0.860 120.227 121.223 -0.227 0.000 2.093 132 L HA -0.218 4.123 4.340 0.001 0.000 0.208 132 L C 2.488 179.285 176.870 -0.121 0.000 1.085 132 L CA 0.959 55.690 54.840 -0.183 0.000 0.755 132 L CB -0.347 41.591 42.059 -0.201 0.000 0.904 132 L HN 0.267 nan 8.230 nan 0.000 0.435 133 L N -0.971 120.195 121.223 -0.096 0.000 2.046 133 L HA -0.269 4.072 4.340 0.001 0.000 0.208 133 L C 2.641 179.354 176.870 -0.262 0.000 1.077 133 L CA 1.391 56.201 54.840 -0.050 0.000 0.747 133 L CB -0.348 41.766 42.059 0.092 0.000 0.896 133 L HN 0.338 nan 8.230 nan 0.000 0.432 134 M N -0.511 118.709 119.600 -0.633 0.000 2.132 134 M HA -0.187 4.293 4.480 0.001 0.000 0.263 134 M C 2.411 178.557 176.300 -0.257 0.000 1.065 134 M CA 1.886 56.606 55.300 -0.965 0.000 1.122 134 M CB -0.097 31.965 32.600 -0.897 0.000 1.365 134 M HN 0.256 nan 8.290 nan 0.000 0.411 135 A N 0.450 123.181 122.820 -0.148 0.000 1.873 135 A HA -0.179 4.142 4.320 0.001 0.000 0.218 135 A C 2.322 179.956 177.584 0.083 0.000 1.193 135 A CA 2.304 54.337 52.037 -0.006 0.000 0.629 135 A CB -1.435 17.567 19.000 0.004 0.000 0.826 135 A HN 0.666 nan 8.150 nan 0.000 0.447 136 A N -1.827 121.000 122.820 0.012 0.000 1.908 136 A HA -0.197 4.124 4.320 0.001 0.000 0.218 136 A C 2.005 179.657 177.584 0.114 0.000 1.181 136 A CA 1.718 53.773 52.037 0.031 0.000 0.627 136 A CB -0.950 18.037 19.000 -0.023 0.000 0.818 136 A HN 0.877 nan 8.150 nan 0.000 0.445 137 W N 0.507 121.760 121.300 -0.079 0.000 2.354 137 W HA -0.149 4.512 4.660 0.001 0.000 0.315 137 W C 1.856 178.351 176.519 -0.040 0.000 1.206 137 W CA 1.962 59.290 57.345 -0.028 0.000 1.290 137 W CB -0.404 29.046 29.460 -0.017 0.000 1.152 137 W HN 0.257 nan 8.180 nan 0.000 0.489 138 L N 0.445 121.752 121.223 0.140 0.000 2.042 138 L HA -0.239 4.102 4.340 0.001 0.000 0.210 138 L C 2.719 179.494 176.870 -0.157 0.000 1.076 138 L CA 1.590 56.402 54.840 -0.046 0.000 0.749 138 L CB -1.382 40.714 42.059 0.062 0.000 0.893 138 L HN 0.123 nan 8.230 nan 0.000 0.432 139 A N -0.104 122.662 122.820 -0.090 0.000 1.877 139 A HA -0.238 4.082 4.320 0.001 0.000 0.216 139 A C 2.151 179.654 177.584 -0.135 0.000 1.186 139 A CA 1.772 53.730 52.037 -0.132 0.000 0.620 139 A CB -0.531 18.480 19.000 0.018 0.000 0.822 139 A HN 0.433 nan 8.150 nan 0.000 0.443 140 E N 0.081 120.217 120.200 -0.107 0.000 2.160 140 E HA -0.180 4.171 4.350 0.001 0.000 0.195 140 E C 0.953 177.427 176.600 -0.209 0.000 0.991 140 E CA 1.265 57.586 56.400 -0.132 0.000 0.810 140 E CB -0.143 29.492 29.700 -0.108 0.000 0.742 140 E HN 0.556 nan 8.360 nan 0.000 0.466 141 N N -0.660 117.850 118.700 -0.317 0.000 2.398 141 N HA 0.041 4.782 4.740 0.001 0.000 0.188 141 N C 0.746 176.099 175.510 -0.261 0.000 1.122 141 N CA 0.886 53.722 53.050 -0.356 0.000 0.866 141 N CB 1.031 39.161 38.487 -0.595 0.000 0.970 141 N HN 0.253 nan 8.380 nan 0.000 0.462 142 G N 0.968 109.633 108.800 -0.226 0.000 2.148 142 G HA2 -0.330 3.631 3.960 0.001 0.000 0.254 142 G HA3 -0.330 3.631 3.960 0.001 0.000 0.254 142 G C 0.084 174.851 174.900 -0.223 0.000 0.981 142 G CA -0.283 44.694 45.100 -0.204 0.000 0.670 142 G HN 0.374 nan 8.290 nan 0.000 0.528 143 R N 0.682 121.041 120.500 -0.235 0.000 3.570 143 R HA 0.248 4.588 4.340 0.001 0.000 0.233 143 R C 1.947 178.083 176.300 -0.274 0.000 1.492 143 R CA 0.270 56.240 56.100 -0.216 0.000 1.504 143 R CB 0.067 30.268 30.300 -0.165 0.000 1.314 143 R HN 0.752 nan 8.270 nan 0.000 0.687 144 Q N -0.404 119.159 119.800 -0.396 0.000 2.079 144 Q HA -0.114 4.226 4.340 0.001 0.000 0.200 144 Q C 0.965 176.618 176.000 -0.578 0.000 0.974 144 Q CA 1.614 57.004 55.803 -0.687 0.000 0.840 144 Q CB -0.263 27.818 28.738 -1.094 0.000 0.898 144 Q HN 0.202 nan 8.270 nan 0.000 0.430 145 T N 1.357 115.688 114.554 -0.371 0.000 2.708 145 T HA -0.144 4.206 4.350 0.001 0.000 0.266 145 T C 1.419 176.041 174.700 -0.130 0.000 1.037 145 T CA 1.729 63.699 62.100 -0.217 0.000 1.146 145 T CB -0.173 68.623 68.868 -0.120 0.000 0.865 145 T HN 0.324 nan 8.240 nan 0.000 0.435 146 E N 0.312 120.483 120.200 -0.048 0.000 2.106 146 E HA -0.052 4.298 4.350 0.001 0.000 0.192 146 E C 2.347 179.027 176.600 0.132 0.000 0.984 146 E CA 0.568 57.075 56.400 0.178 0.000 0.806 146 E CB -0.793 28.992 29.700 0.141 0.000 0.750 146 E HN 0.512 nan 8.360 nan 0.000 0.458 147 C N 0.863 120.124 119.300 -0.065 0.000 2.429 147 C HA -0.125 4.335 4.460 0.001 0.000 0.277 147 C C 2.616 177.491 174.990 -0.192 0.000 1.262 147 C CA 1.357 60.294 59.018 -0.134 0.000 1.733 147 C CB -0.722 26.850 27.740 -0.281 0.000 2.010 147 C HN 0.558 nan 8.230 nan 0.000 0.483 148 E N 0.301 120.380 120.200 -0.203 0.000 2.077 148 E HA -0.222 4.129 4.350 0.001 0.000 0.193 148 E C 2.064 178.452 176.600 -0.354 0.000 0.989 148 E CA 1.599 57.929 56.400 -0.116 0.000 0.800 148 E CB -0.252 29.476 29.700 0.047 0.000 0.746 148 E HN 0.722 nan 8.360 nan 0.000 0.452 149 E N 0.610 120.516 120.200 -0.490 0.000 2.085 149 E HA -0.216 4.135 4.350 0.001 0.000 0.194 149 E C 2.271 178.311 176.600 -0.933 0.000 0.994 149 E CA 1.245 57.044 56.400 -1.002 0.000 0.801 149 E CB -0.213 29.024 29.700 -0.773 0.000 0.743 149 E HN 0.369 nan 8.360 nan 0.000 0.453 150 L N 0.869 121.716 121.223 -0.626 0.000 2.017 150 L HA -0.218 4.122 4.340 0.001 0.000 0.208 150 L C 2.211 178.816 176.870 -0.442 0.000 1.073 150 L CA 1.246 55.765 54.840 -0.536 0.000 0.745 150 L CB -0.127 41.802 42.059 -0.216 0.000 0.894 150 L HN 0.157 nan 8.230 nan 0.000 0.432 151 L N -0.049 120.878 121.223 -0.493 0.000 1.994 151 L HA -0.186 4.155 4.340 0.001 0.000 0.208 151 L C 2.928 179.336 176.870 -0.770 0.000 1.071 151 L CA 1.257 55.599 54.840 -0.830 0.000 0.745 151 L CB -0.997 40.577 42.059 -0.808 0.000 0.892 151 L HN 0.361 nan 8.230 nan 0.000 0.431 152 A N -0.535 121.988 122.820 -0.497 0.000 1.877 152 A HA -0.208 4.112 4.320 0.001 0.000 0.216 152 A C 1.875 179.436 177.584 -0.038 0.000 1.186 152 A CA 1.766 53.662 52.037 -0.235 0.000 0.620 152 A CB -0.638 18.109 19.000 -0.421 0.000 0.822 152 A HN 0.562 nan 8.150 nan 0.000 0.443 153 W N -2.172 118.883 121.300 -0.408 0.000 2.808 153 W HA 0.253 4.913 4.660 0.001 0.000 0.266 153 W C 1.497 177.621 176.519 -0.659 0.000 1.247 153 W CA 0.532 57.529 57.345 -0.580 0.000 1.440 153 W CB -0.516 28.402 29.460 -0.904 0.000 1.040 153 W HN 0.493 nan 8.180 nan 0.000 0.606 154 H N -1.543 117.542 119.070 0.025 0.000 2.986 154 H HA 0.222 4.778 4.556 0.001 0.000 0.267 154 H C 1.395 176.871 175.328 0.247 0.000 1.072 154 H CA 0.320 56.427 56.048 0.099 0.000 1.202 154 H CB 0.671 30.405 29.762 -0.045 0.000 1.535 154 H HN 0.082 nan 8.280 nan 0.000 0.522 155 L N -0.852 120.404 121.223 0.054 0.000 2.738 155 L HA 0.158 4.499 4.340 0.001 0.000 0.175 155 L C 1.420 178.095 176.870 -0.326 0.000 1.125 155 L CA 0.587 55.305 54.840 -0.204 0.000 0.857 155 L CB -0.583 41.263 42.059 -0.356 0.000 1.300 155 L HN -0.189 nan 8.230 nan 0.000 0.499 156 F N 1.312 121.165 119.950 -0.161 0.000 2.202 156 F HA -0.025 4.503 4.527 0.001 0.000 0.301 156 F C -0.513 175.248 175.800 -0.064 0.000 1.082 156 F CA 0.707 58.631 58.000 -0.126 0.000 1.313 156 F CB -2.528 36.446 39.000 -0.044 0.000 1.024 156 F HN 0.212 nan 8.300 nan 0.000 0.495 157 P HA -0.156 nan 4.420 nan 0.000 0.222 157 P C 1.373 178.842 177.300 0.281 0.000 1.147 157 P CA 1.636 64.879 63.100 0.238 0.000 0.790 157 P CB -0.279 31.585 31.700 0.273 0.000 0.780 158 W N -1.990 119.390 121.300 0.133 0.000 2.773 158 W HA 0.290 4.950 4.660 0.001 0.000 0.297 158 W C 1.196 177.706 176.519 -0.016 0.000 1.050 158 W CA 0.607 57.994 57.345 0.070 0.000 1.467 158 W CB -1.089 28.456 29.460 0.141 0.000 0.977 158 W HN -0.038 nan 8.180 nan 0.000 0.573 159 S N 1.317 116.677 115.700 -0.566 0.000 2.399 159 S HA -0.177 4.293 4.470 0.001 0.000 0.231 159 S C 1.536 176.015 174.600 -0.200 0.000 1.022 159 S CA 2.070 59.958 58.200 -0.519 0.000 0.983 159 S CB -1.046 62.004 63.200 -0.249 0.000 0.803 159 S HN 0.135 nan 8.310 nan 0.000 0.480 160 T N 1.876 116.340 114.554 -0.149 0.000 2.812 160 T HA 0.044 4.395 4.350 0.001 0.000 0.264 160 T C 1.918 176.506 174.700 -0.187 0.000 1.042 160 T CA 1.403 63.415 62.100 -0.146 0.000 1.140 160 T CB -0.305 68.495 68.868 -0.114 0.000 0.870 160 T HN 0.384 nan 8.240 nan 0.000 0.445 161 R N 1.240 121.628 120.500 -0.186 0.000 2.073 161 R HA -0.044 4.296 4.340 0.001 0.000 0.234 161 R C 1.988 177.961 176.300 -0.546 0.000 1.134 161 R CA 1.480 57.422 56.100 -0.263 0.000 0.952 161 R CB -1.275 28.930 30.300 -0.158 0.000 0.850 161 R HN 0.441 nan 8.270 nan 0.000 0.433 162 F N 0.445 119.839 119.950 -0.927 0.000 2.126 162 F HA -0.143 4.384 4.527 0.001 0.000 0.299 162 F C 1.641 177.183 175.800 -0.431 0.000 1.096 162 F CA 1.651 59.080 58.000 -0.951 0.000 1.255 162 F CB -0.408 38.196 39.000 -0.660 0.000 0.997 162 F HN 0.068 nan 8.300 nan 0.000 0.479 163 L N 0.008 120.796 121.223 -0.725 0.000 2.056 163 L HA -0.183 4.158 4.340 0.001 0.000 0.207 163 L C 2.266 178.936 176.870 -0.334 0.000 1.078 163 L CA 1.333 55.778 54.840 -0.658 0.000 0.749 163 L CB -0.838 40.992 42.059 -0.383 0.000 0.901 163 L HN 0.093 nan 8.230 nan 0.000 0.433 164 D N -0.197 120.049 120.400 -0.256 0.000 2.092 164 D HA -0.167 4.473 4.640 0.001 0.000 0.193 164 D C 2.296 178.524 176.300 -0.120 0.000 0.994 164 D CA 1.277 55.186 54.000 -0.151 0.000 0.828 164 D CB -0.319 40.412 40.800 -0.115 0.000 0.963 164 D HN 0.086 nan 8.370 nan 0.000 0.450 165 V N 0.793 120.639 119.914 -0.113 0.000 2.407 165 V HA -0.223 3.897 4.120 0.001 0.000 0.248 165 V C 2.174 178.240 176.094 -0.048 0.000 1.055 165 V CA 1.263 63.558 62.300 -0.009 0.000 1.049 165 V CB -0.582 31.347 31.823 0.177 0.000 0.662 165 V HN 0.091 nan 8.190 nan 0.000 0.455 166 F N 0.457 120.215 119.950 -0.320 0.000 2.146 166 F HA -0.118 4.410 4.527 0.001 0.000 0.298 166 F C 2.078 177.757 175.800 -0.203 0.000 1.096 166 F CA 1.501 59.297 58.000 -0.339 0.000 1.275 166 F CB -0.172 38.415 39.000 -0.688 0.000 1.008 166 F HN 0.044 nan 8.300 nan 0.000 0.480 167 I N 0.384 120.872 120.570 -0.138 0.000 2.179 167 I HA -0.304 3.866 4.170 0.001 0.000 0.242 167 I C 2.499 178.504 176.117 -0.186 0.000 1.088 167 I CA 1.925 63.129 61.300 -0.160 0.000 1.357 167 I CB -0.622 37.329 38.000 -0.082 0.000 1.051 167 I HN 0.236 nan 8.210 nan 0.000 0.409 168 E N 0.962 121.078 120.200 -0.140 0.000 2.153 168 E HA -0.214 4.136 4.350 0.001 0.000 0.194 168 E C 1.568 178.092 176.600 -0.127 0.000 0.988 168 E CA 1.081 57.417 56.400 -0.107 0.000 0.811 168 E CB 0.261 29.922 29.700 -0.066 0.000 0.746 168 E HN 0.295 nan 8.360 nan 0.000 0.466 169 K N -0.796 119.496 120.400 -0.180 0.000 2.358 169 K HA 0.204 4.525 4.320 0.001 0.000 0.200 169 K C 1.515 177.954 176.600 -0.268 0.000 1.030 169 K CA 0.522 56.706 56.287 -0.171 0.000 1.097 169 K CB 0.986 33.418 32.500 -0.114 0.000 0.862 169 K HN 0.074 nan 8.250 nan 0.000 0.534 170 A N 1.591 124.158 122.820 -0.423 0.000 1.883 170 A HA -0.200 4.120 4.320 0.001 0.000 0.217 170 A C 0.974 178.461 177.584 -0.162 0.000 1.186 170 A CA 1.766 53.504 52.037 -0.499 0.000 0.624 170 A CB -0.350 18.297 19.000 -0.589 0.000 0.822 170 A HN 0.491 nan 8.150 nan 0.000 0.444 171 E N -1.895 118.249 120.200 -0.094 0.000 2.586 171 E HA -0.231 4.120 4.350 0.001 0.000 0.259 171 E C -0.089 176.574 176.600 0.105 0.000 1.107 171 E CA 0.878 57.272 56.400 -0.011 0.000 0.754 171 E CB -1.366 28.323 29.700 -0.018 0.000 1.335 171 E HN 0.815 nan 8.360 nan 0.000 0.411 172 H N -2.212 116.874 119.070 0.026 0.000 3.029 172 H HA 0.177 4.733 4.556 0.001 0.000 0.358 172 H C -2.401 172.993 175.328 0.110 0.000 1.129 172 H CA -1.210 54.908 56.048 0.116 0.000 1.230 172 H CB 1.932 31.847 29.762 0.255 0.000 1.827 172 H HN -0.163 nan 8.280 nan 0.000 0.530 173 P HA -0.130 nan 4.420 nan 0.000 0.217 173 P C 1.530 178.884 177.300 0.090 0.000 1.151 173 P CA 0.766 63.848 63.100 -0.031 0.000 0.828 173 P CB 0.102 31.747 31.700 -0.092 0.000 0.788 174 F N -0.173 119.914 119.950 0.228 0.000 2.134 174 F HA -0.176 4.352 4.527 0.001 0.000 0.299 174 F C 2.211 178.020 175.800 0.015 0.000 1.097 174 F CA 1.544 59.648 58.000 0.173 0.000 1.264 174 F CB -0.707 38.431 39.000 0.231 0.000 1.001 174 F HN -0.234 nan 8.300 nan 0.000 0.479 175 Y N -0.591 119.953 120.300 0.407 0.000 2.420 175 Y HA 0.011 4.562 4.550 0.001 0.000 0.292 175 Y C 2.644 178.571 175.900 0.045 0.000 1.119 175 Y CA 0.902 59.151 58.100 0.248 0.000 1.229 175 Y CB -0.393 38.270 38.460 0.339 0.000 1.026 175 Y HN -0.096 nan 8.280 nan 0.000 0.554 176 R N 0.470 121.009 120.500 0.065 0.000 2.070 176 R HA -0.204 4.136 4.340 0.001 0.000 0.233 176 R C 2.449 178.651 176.300 -0.164 0.000 1.137 176 R CA 1.425 57.480 56.100 -0.077 0.000 0.945 176 R CB -0.515 29.725 30.300 -0.099 0.000 0.845 176 R HN 0.316 nan 8.270 nan 0.000 0.430 177 A N 1.061 123.664 122.820 -0.362 0.000 1.892 177 A HA -0.217 4.103 4.320 0.001 0.000 0.218 177 A C 2.058 179.241 177.584 -0.669 0.000 1.188 177 A CA 1.538 53.115 52.037 -0.767 0.000 0.631 177 A CB -0.751 17.371 19.000 -1.463 0.000 0.822 177 A HN 0.388 nan 8.150 nan 0.000 0.447 178 L N 0.048 121.033 121.223 -0.397 0.000 2.012 178 L HA -0.095 4.245 4.340 0.001 0.000 0.210 178 L C 2.469 179.461 176.870 0.203 0.000 1.073 178 L CA 2.527 57.358 54.840 -0.013 0.000 0.748 178 L CB -1.105 40.917 42.059 -0.063 0.000 0.891 178 L HN 0.325 nan 8.230 nan 0.000 0.431 179 G N -1.577 107.417 108.800 0.323 0.000 2.418 179 G HA2 -0.326 3.634 3.960 0.001 0.000 0.217 179 G HA3 -0.326 3.634 3.960 0.001 0.000 0.217 179 G C 1.457 176.444 174.900 0.145 0.000 1.158 179 G CA 0.877 46.222 45.100 0.409 0.000 0.771 179 G HN 0.457 nan 8.290 nan 0.000 0.545 180 E N -0.218 119.994 120.200 0.020 0.000 2.033 180 E HA -0.163 4.187 4.350 0.001 0.000 0.199 180 E C 2.356 178.937 176.600 -0.030 0.000 1.011 180 E CA 1.156 57.526 56.400 -0.051 0.000 0.815 180 E CB -0.412 29.204 29.700 -0.139 0.000 0.755 180 E HN 0.290 nan 8.360 nan 0.000 0.451 181 L N 0.137 121.335 121.223 -0.042 0.000 2.042 181 L HA -0.167 4.173 4.340 0.001 0.000 0.210 181 L C 2.087 179.005 176.870 0.080 0.000 1.076 181 L CA 2.299 57.129 54.840 -0.017 0.000 0.749 181 L CB -0.731 41.276 42.059 -0.086 0.000 0.893 181 L HN 0.207 nan 8.230 nan 0.000 0.432 182 A N -0.609 122.307 122.820 0.161 0.000 1.898 182 A HA -0.221 4.100 4.320 0.001 0.000 0.216 182 A C 2.521 180.153 177.584 0.081 0.000 1.181 182 A CA 1.656 53.821 52.037 0.215 0.000 0.620 182 A CB -0.603 18.616 19.000 0.364 0.000 0.819 182 A HN 0.504 nan 8.150 nan 0.000 0.442 183 R N -0.392 120.125 120.500 0.029 0.000 2.075 183 R HA -0.019 4.321 4.340 0.001 0.000 0.232 183 R C 1.959 178.214 176.300 -0.076 0.000 1.126 183 R CA 1.371 57.447 56.100 -0.041 0.000 0.963 183 R CB -0.376 29.887 30.300 -0.061 0.000 0.858 183 R HN 0.512 nan 8.270 nan 0.000 0.435 184 L N -0.300 120.892 121.223 -0.052 0.000 2.017 184 L HA -0.161 4.180 4.340 0.001 0.000 0.208 184 L C 2.379 179.179 176.870 -0.118 0.000 1.073 184 L CA 1.755 56.558 54.840 -0.062 0.000 0.745 184 L CB -0.549 41.502 42.059 -0.013 0.000 0.894 184 L HN 0.289 nan 8.230 nan 0.000 0.432 185 T N 0.011 114.491 114.554 -0.123 0.000 2.737 185 T HA -0.140 4.211 4.350 0.001 0.000 0.265 185 T C 1.856 176.126 174.700 -0.717 0.000 1.038 185 T CA 1.118 62.975 62.100 -0.404 0.000 1.144 185 T CB -0.188 68.468 68.868 -0.353 0.000 0.866 185 T HN 0.026 nan 8.240 nan 0.000 0.434 186 L N 1.197 122.169 121.223 -0.418 0.000 2.093 186 L HA 0.114 4.455 4.340 0.001 0.000 0.208 186 L C 2.801 179.457 176.870 -0.356 0.000 1.085 186 L CA 1.287 55.989 54.840 -0.229 0.000 0.755 186 L CB -1.198 40.887 42.059 0.044 0.000 0.904 186 L HN 0.232 nan 8.230 nan 0.000 0.435 187 A N -0.890 121.745 122.820 -0.309 0.000 1.908 187 A HA -0.304 4.016 4.320 0.001 0.000 0.218 187 A C 2.309 179.749 177.584 -0.240 0.000 1.181 187 A CA 1.922 53.786 52.037 -0.290 0.000 0.627 187 A CB -0.568 18.315 19.000 -0.195 0.000 0.818 187 A HN 0.488 nan 8.150 nan 0.000 0.445 188 Q N -1.239 118.433 119.800 -0.215 0.000 2.046 188 Q HA -0.177 4.164 4.340 0.001 0.000 0.200 188 Q C 1.839 177.810 176.000 -0.049 0.000 0.975 188 Q CA 1.975 57.695 55.803 -0.138 0.000 0.836 188 Q CB -0.304 28.354 28.738 -0.135 0.000 0.896 188 Q HN 0.735 nan 8.270 nan 0.000 0.428 189 W N 1.067 122.321 121.300 -0.077 0.000 2.358 189 W HA -0.133 4.528 4.660 0.001 0.000 0.303 189 W C 2.251 178.573 176.519 -0.327 0.000 1.208 189 W CA 1.206 58.470 57.345 -0.135 0.000 1.274 189 W CB -1.186 28.441 29.460 0.279 0.000 1.138 189 W HN 0.475 nan 8.180 nan 0.000 0.515 190 Q N 1.024 120.735 119.800 -0.148 0.000 2.096 190 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 190 Q C 2.312 178.193 176.000 -0.199 0.000 0.982 190 Q CA 3.106 58.730 55.803 -0.300 0.000 0.850 190 Q CB -0.336 28.002 28.738 -0.668 0.000 0.901 190 Q HN 0.175 nan 8.270 nan 0.000 0.422 191 S N -0.582 115.007 115.700 -0.184 0.000 2.447 191 S HA -0.156 4.314 4.470 0.001 0.000 0.233 191 S C 1.484 175.987 174.600 -0.162 0.000 1.006 191 S CA 1.115 59.231 58.200 -0.141 0.000 0.957 191 S CB -0.131 63.004 63.200 -0.108 0.000 0.773 191 S HN 0.539 nan 8.310 nan 0.000 0.507 192 Q N 0.467 120.109 119.800 -0.263 0.000 2.403 192 Q HA 0.371 4.712 4.340 0.001 0.000 0.203 192 Q C -0.032 175.703 176.000 -0.443 0.000 0.932 192 Q CA -0.194 55.395 55.803 -0.358 0.000 0.945 192 Q CB -0.064 28.405 28.738 -0.447 0.000 1.045 192 Q HN 0.541 nan 8.270 nan 0.000 0.511 193 L N 0.428 121.447 121.223 -0.341 0.000 2.473 193 L HA -0.006 4.334 4.340 0.001 0.000 0.268 193 L C 1.000 177.839 176.870 -0.051 0.000 1.215 193 L CA 0.112 54.852 54.840 -0.167 0.000 0.823 193 L CB 0.519 42.554 42.059 -0.039 0.000 1.099 193 L HN 0.178 nan 8.230 nan 0.000 0.483 194 L N 1.927 123.166 121.223 0.027 0.000 2.547 194 L HA 0.243 4.583 4.340 0.001 0.000 0.218 194 L C 0.444 177.348 176.870 0.056 0.000 1.048 194 L CA 0.025 54.891 54.840 0.044 0.000 0.859 194 L CB 0.400 42.502 42.059 0.072 0.000 1.128 194 L HN 0.437 nan 8.230 nan 0.000 0.483 195 I N 0.147 120.755 120.570 0.063 0.000 2.638 195 I HA 0.222 4.393 4.170 0.001 0.000 0.286 195 I C -2.002 174.173 176.117 0.097 0.000 1.088 195 I CA -2.038 59.316 61.300 0.090 0.000 1.397 195 I CB -0.230 37.824 38.000 0.090 0.000 1.414 195 I HN -0.114 nan 8.210 nan 0.000 0.566 196 P HA 0.129 nan 4.420 nan 0.000 0.274 196 P C -0.396 177.013 177.300 0.181 0.000 1.237 196 P CA -0.318 62.857 63.100 0.124 0.000 0.793 196 P CB 0.836 32.601 31.700 0.108 0.000 0.977 197 V N 1.240 121.251 119.914 0.161 0.000 2.637 197 V HA 0.190 4.310 4.120 0.001 0.000 0.296 197 V C 1.150 177.360 176.094 0.193 0.000 1.046 197 V CA -0.303 62.118 62.300 0.203 0.000 1.066 197 V CB 0.112 32.044 31.823 0.183 0.000 0.968 197 V HN 0.783 nan 8.190 nan 0.000 0.483 198 A N 4.999 127.959 122.820 0.234 0.000 2.565 198 A HA 0.306 4.626 4.320 0.001 0.000 0.237 198 A C -0.062 177.583 177.584 0.102 0.000 1.053 198 A CA 0.056 52.166 52.037 0.121 0.000 0.755 198 A CB -0.035 19.012 19.000 0.078 0.000 0.980 198 A HN 0.714 nan 8.150 nan 0.000 0.506 199 V N 4.520 124.472 119.914 0.064 0.000 2.364 199 V HA 0.331 4.451 4.120 0.001 0.000 0.272 199 V C 0.295 176.424 176.094 0.059 0.000 1.036 199 V CA -0.052 62.284 62.300 0.060 0.000 0.880 199 V CB 0.753 32.601 31.823 0.041 0.000 0.991 199 V HN 0.893 nan 8.190 nan 0.000 0.460 200 K N 5.835 126.282 120.400 0.079 0.000 2.422 200 K HA 0.578 4.899 4.320 0.001 0.000 0.251 200 K C -2.634 173.995 176.600 0.050 0.000 0.933 200 K CA -1.629 54.711 56.287 0.089 0.000 0.798 200 K CB 2.539 35.125 32.500 0.144 0.000 1.238 200 K HN 0.431 nan 8.250 nan 0.000 0.428 201 P HA 0.198 nan 4.420 nan 0.000 0.275 201 P C -0.927 176.195 177.300 -0.298 0.000 1.228 201 P CA -0.301 62.689 63.100 -0.182 0.000 0.786 201 P CB 0.716 32.251 31.700 -0.275 0.000 0.927 202 L N 2.183 123.220 121.223 -0.310 0.000 2.322 202 L HA 0.382 4.722 4.340 0.001 0.000 0.279 202 L C 0.514 177.145 176.870 -0.398 0.000 1.036 202 L CA -0.559 54.194 54.840 -0.145 0.000 0.807 202 L CB 0.785 42.907 42.059 0.105 0.000 1.226 202 L HN 0.307 nan 8.230 nan 0.000 0.433 203 F N 1.355 121.401 119.950 0.160 0.000 2.698 203 F HA 0.411 4.939 4.527 0.001 0.000 0.304 203 F C 0.557 176.397 175.800 0.067 0.000 1.108 203 F CA -0.322 57.731 58.000 0.089 0.000 1.263 203 F CB 0.361 39.386 39.000 0.043 0.000 1.013 203 F HN 0.387 nan 8.300 nan 0.000 0.532 204 R N 0.000 120.654 120.500 0.257 0.000 2.786 204 R HA 0.000 4.340 4.340 0.001 0.000 0.208 204 R CA 0.000 56.209 56.100 0.181 0.000 0.921 204 R CB 0.000 30.217 30.300 -0.139 0.000 0.687 204 R HN 0.000 nan 8.270 nan 0.000 0.535