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 1ykl_1_G DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.561 122.132 120.570 0.003 0.000 2.379 2 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 2 I C 0.406 176.525 176.117 0.003 0.000 1.063 2 I CA -0.032 61.269 61.300 0.003 0.000 1.351 2 I CB 0.428 38.429 38.000 0.003 0.000 1.410 2 I HN 0.102 nan 8.210 nan 0.000 0.505 3 E N 6.223 126.424 120.200 0.002 0.000 2.266 3 E HA 0.451 4.801 4.350 -0.000 0.000 0.277 3 E C -0.424 176.178 176.600 0.002 0.000 1.018 3 E CA -0.627 55.774 56.400 0.002 0.000 0.840 3 E CB 1.787 31.488 29.700 0.002 0.000 1.082 3 E HN 0.228 nan 8.360 nan 0.000 0.395 4 L N 1.208 122.433 121.223 0.003 0.000 2.464 4 L HA 0.445 4.785 4.340 -0.000 0.000 0.264 4 L C 0.196 177.068 176.870 0.002 0.000 1.062 4 L CA -0.949 53.893 54.840 0.003 0.000 0.935 4 L CB 0.154 42.216 42.059 0.004 0.000 1.603 4 L HN 0.443 nan 8.230 nan 0.000 0.528 5 L N 2.679 123.903 121.223 0.002 0.000 2.416 5 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 5 L C -1.800 175.071 176.870 0.003 0.000 1.161 5 L CA -1.543 53.298 54.840 0.002 0.000 0.845 5 L CB 0.175 42.235 42.059 0.002 0.000 1.119 5 L HN 0.464 nan 8.230 nan 0.000 0.464 6 P HA 0.073 nan 4.420 nan 0.000 0.275 6 P C -0.587 176.715 177.300 0.004 0.000 1.227 6 P CA -0.498 62.604 63.100 0.003 0.000 0.781 6 P CB 0.843 32.544 31.700 0.002 0.000 0.906 7 E N 1.190 121.394 120.200 0.006 0.000 2.452 7 E HA 0.032 4.382 4.350 -0.000 0.000 0.261 7 E C -0.345 176.261 176.600 0.011 0.000 0.987 7 E CA -0.038 56.368 56.400 0.010 0.000 0.926 7 E CB 0.314 30.022 29.700 0.014 0.000 0.934 7 E HN 0.348 nan 8.360 nan 0.000 0.452 8 T N 6.430 120.991 114.554 0.012 0.000 2.908 8 T HA 0.075 4.425 4.350 -0.000 0.000 0.301 8 T C -2.170 172.540 174.700 0.017 0.000 1.019 8 T CA -0.852 61.255 62.100 0.012 0.000 1.152 8 T CB 0.364 69.239 68.868 0.012 0.000 0.966 8 T HN 0.391 nan 8.240 nan 0.000 0.540 9 P HA 0.188 nan 4.420 nan 0.000 0.271 9 P C -0.054 177.262 177.300 0.025 0.000 1.216 9 P CA -0.313 62.796 63.100 0.015 0.000 0.776 9 P CB 0.533 32.237 31.700 0.008 0.000 0.881 10 S N 2.356 118.078 115.700 0.037 0.000 2.576 10 S HA 0.102 4.572 4.470 -0.000 0.000 0.272 10 S C -0.346 174.279 174.600 0.041 0.000 1.352 10 S CA -0.049 58.187 58.200 0.060 0.000 1.021 10 S CB -0.135 63.113 63.200 0.079 0.000 0.887 10 S HN 0.303 nan 8.310 nan 0.000 0.542 11 Q N 1.233 121.064 119.800 0.052 0.000 2.416 11 Q HA 0.248 4.588 4.340 -0.000 0.000 0.281 11 Q C -0.340 175.689 176.000 0.048 0.000 1.067 11 Q CA -0.607 55.216 55.803 0.033 0.000 0.809 11 Q CB 1.600 30.348 28.738 0.016 0.000 1.418 11 Q HN 0.820 nan 8.270 nan 0.000 0.411 12 T N 0.124 114.696 114.554 0.031 0.000 2.906 12 T HA 0.049 4.399 4.350 -0.000 0.000 0.329 12 T C 1.171 175.891 174.700 0.032 0.000 1.091 12 T CA 0.933 63.056 62.100 0.038 0.000 1.127 12 T CB 0.446 69.320 68.868 0.010 0.000 1.035 12 T HN 0.652 nan 8.240 nan 0.000 0.547 13 A N 3.364 126.214 122.820 0.050 0.000 2.016 13 A HA 0.502 4.822 4.320 -0.000 0.000 0.217 13 A C 1.444 178.997 177.584 -0.052 0.000 1.162 13 A CA 1.016 53.049 52.037 -0.008 0.000 0.662 13 A CB -1.239 17.777 19.000 0.027 0.000 0.812 13 A HN 2.083 nan 8.150 nan 0.000 0.450 14 G N -1.475 107.299 108.800 -0.045 0.000 2.733 14 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 14 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 14 G C -1.356 173.443 174.900 -0.167 0.000 1.373 14 G CA -0.264 44.778 45.100 -0.096 0.000 0.838 14 G HN 0.139 nan 8.290 nan 0.000 0.588 15 P HA -0.077 nan 4.420 nan 0.000 0.218 15 P C 0.793 177.876 177.300 -0.361 0.000 1.148 15 P CA 1.669 64.514 63.100 -0.425 0.000 0.822 15 P CB -0.058 31.128 31.700 -0.856 0.000 0.784 16 Y N -1.481 118.781 120.300 -0.063 0.000 2.683 16 Y HA 0.200 4.750 4.550 -0.000 0.000 0.297 16 Y C 2.107 177.908 175.900 -0.165 0.000 1.147 16 Y CA -0.763 57.291 58.100 -0.076 0.000 1.274 16 Y CB -1.066 37.368 38.460 -0.045 0.000 1.143 16 Y HN -0.236 nan 8.280 nan 0.000 0.527 17 V N 0.223 120.019 119.914 -0.196 0.000 2.527 17 V HA -0.383 3.736 4.120 -0.000 0.000 0.255 17 V C 1.782 177.682 176.094 -0.323 0.000 1.081 17 V CA 2.379 64.491 62.300 -0.313 0.000 1.092 17 V CB -0.324 31.262 31.823 -0.396 0.000 0.673 17 V HN 0.631 nan 8.190 nan 0.000 0.470 18 H N 0.067 119.118 119.070 -0.031 0.000 2.457 18 H HA -0.125 4.431 4.556 0.000 0.000 0.297 18 H C 2.159 177.444 175.328 -0.072 0.000 1.092 18 H CA 1.827 57.856 56.048 -0.031 0.000 1.309 18 H CB -0.315 29.483 29.762 0.060 0.000 1.382 18 H HN 0.711 nan 8.280 nan 0.000 0.535 19 I N -1.930 118.670 120.570 0.051 0.000 2.439 19 I HA 0.031 4.201 4.170 -0.000 0.000 0.251 19 I C 2.235 178.321 176.117 -0.053 0.000 1.139 19 I CA 1.850 63.148 61.300 -0.004 0.000 1.438 19 I CB -0.013 37.980 38.000 -0.011 0.000 1.085 19 I HN 0.123 nan 8.210 nan 0.000 0.427 20 G N 0.569 109.313 108.800 -0.093 0.000 2.850 20 G HA2 0.311 4.271 3.960 -0.000 0.000 0.211 20 G HA3 0.311 4.271 3.960 -0.000 0.000 0.211 20 G C 1.245 176.059 174.900 -0.143 0.000 1.124 20 G CA -0.005 45.027 45.100 -0.113 0.000 0.769 20 G HN 0.384 nan 8.290 nan 0.000 0.535 21 L N -0.205 120.890 121.223 -0.213 0.000 2.966 21 L HA 0.505 4.845 4.340 -0.000 0.000 0.262 21 L C 0.972 177.836 176.870 -0.010 0.000 1.165 21 L CA 0.204 54.906 54.840 -0.229 0.000 0.978 21 L CB 1.153 42.790 42.059 -0.703 0.000 1.337 21 L HN 0.157 nan 8.230 nan 0.000 0.563 22 A N -0.468 122.344 122.820 -0.012 0.000 3.339 22 A HA 0.351 4.671 4.320 -0.000 0.000 0.219 22 A C 0.673 178.129 177.584 -0.213 0.000 0.974 22 A CA -0.294 51.722 52.037 -0.036 0.000 1.050 22 A CB -0.024 19.200 19.000 0.374 0.000 1.271 22 A HN 0.072 nan 8.150 nan 0.000 0.565 23 L N 0.473 121.575 121.223 -0.202 0.000 2.034 23 L HA -0.274 4.066 4.340 -0.000 0.000 0.217 23 L C 2.449 179.198 176.870 -0.201 0.000 1.077 23 L CA 2.733 57.473 54.840 -0.165 0.000 0.769 23 L CB -0.433 41.550 42.059 -0.127 0.000 0.890 23 L HN 0.820 nan 8.230 nan 0.000 0.435 24 E N -0.760 119.236 120.200 -0.339 0.000 2.072 24 E HA -0.165 4.185 4.350 -0.000 0.000 0.190 24 E C 2.231 178.680 176.600 -0.251 0.000 0.982 24 E CA 0.920 57.139 56.400 -0.302 0.000 0.803 24 E CB -0.112 29.340 29.700 -0.414 0.000 0.755 24 E HN 0.396 nan 8.360 nan 0.000 0.453 25 A N 1.322 123.931 122.820 -0.351 0.000 1.908 25 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 25 A C 2.313 179.806 177.584 -0.152 0.000 1.181 25 A CA 1.830 53.746 52.037 -0.201 0.000 0.627 25 A CB -0.762 18.135 19.000 -0.171 0.000 0.818 25 A HN 0.413 nan 8.150 nan 0.000 0.445 26 A N -1.183 121.571 122.820 -0.109 0.000 2.259 26 A HA 0.422 4.742 4.320 -0.000 0.000 0.208 26 A C 1.593 179.161 177.584 -0.027 0.000 1.201 26 A CA 0.970 53.003 52.037 -0.007 0.000 0.824 26 A CB -1.306 17.738 19.000 0.074 0.000 0.838 26 A HN 1.912 nan 8.150 nan 0.000 0.485 27 G N 0.108 108.874 108.800 -0.057 0.000 2.393 27 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.299 27 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.299 27 G C -0.318 174.555 174.900 -0.045 0.000 0.990 27 G CA 0.471 45.542 45.100 -0.047 0.000 1.118 27 G HN 0.489 nan 8.290 nan 0.000 0.513 28 N N 0.224 118.889 118.700 -0.058 0.000 2.335 28 N HA 0.620 5.360 4.740 -0.000 0.000 0.304 28 N C -2.095 173.380 175.510 -0.059 0.000 1.135 28 N CA -1.739 51.279 53.050 -0.053 0.000 0.817 28 N CB 2.021 40.476 38.487 -0.054 0.000 1.294 28 N HN 0.100 nan 8.380 nan 0.000 0.497 29 P HA 0.037 nan 4.420 nan 0.000 0.266 29 P C -0.137 177.132 177.300 -0.051 0.000 1.195 29 P CA -0.033 63.040 63.100 -0.044 0.000 0.768 29 P CB 0.234 31.914 31.700 -0.033 0.000 0.838 30 T N 1.206 115.729 114.554 -0.052 0.000 2.849 30 T HA 0.520 4.870 4.350 -0.000 0.000 0.276 30 T C 0.500 175.183 174.700 -0.029 0.000 0.971 30 T CA -0.723 61.345 62.100 -0.053 0.000 0.949 30 T CB 1.166 69.996 68.868 -0.064 0.000 1.093 30 T HN 0.310 nan 8.240 nan 0.000 0.545 31 R N -0.352 120.138 120.500 -0.018 0.000 2.705 31 R HA 0.378 4.717 4.340 -0.000 0.000 0.246 31 R C 1.140 177.447 176.300 0.012 0.000 1.142 31 R CA -0.842 55.256 56.100 -0.002 0.000 1.114 31 R CB 0.369 30.670 30.300 0.001 0.000 1.256 31 R HN 0.643 nan 8.270 nan 0.000 0.536 32 D N 1.028 121.439 120.400 0.019 0.000 2.133 32 D HA -0.167 4.473 4.640 -0.000 0.000 0.192 32 D C -0.095 176.232 176.300 0.046 0.000 1.001 32 D CA 1.758 55.775 54.000 0.028 0.000 0.844 32 D CB 0.282 41.099 40.800 0.028 0.000 0.944 32 D HN 0.338 nan 8.370 nan 0.000 0.447 33 Q N 0.485 120.320 119.800 0.058 0.000 2.330 33 Q HA 0.359 4.698 4.340 -0.000 0.000 0.269 33 Q C -0.723 175.344 176.000 0.111 0.000 1.022 33 Q CA -0.503 55.357 55.803 0.095 0.000 0.796 33 Q CB 2.435 31.236 28.738 0.104 0.000 1.271 33 Q HN -0.026 nan 8.270 nan 0.000 0.450 34 E N 2.335 122.628 120.200 0.156 0.000 2.272 34 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 34 E C -0.928 175.853 176.600 0.301 0.000 0.877 34 E CA -0.819 55.688 56.400 0.178 0.000 0.755 34 E CB 2.304 32.073 29.700 0.115 0.000 1.192 34 E HN 0.510 nan 8.360 nan 0.000 0.422 35 I N 2.899 123.654 120.570 0.308 0.000 2.308 35 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 35 I C 0.267 176.701 176.117 0.529 0.000 1.078 35 I CA 0.028 61.552 61.300 0.374 0.000 1.292 35 I CB 0.449 38.581 38.000 0.220 0.000 1.423 35 I HN 0.307 nan 8.210 nan 0.000 0.493 36 W N 5.312 126.723 121.300 0.186 0.000 3.846 36 W HA 0.200 4.859 4.660 -0.001 0.000 0.453 36 W C 0.490 177.069 176.519 0.100 0.000 1.244 36 W CA -0.589 56.837 57.345 0.135 0.000 0.870 36 W CB 1.010 30.550 29.460 0.133 0.000 2.310 36 W HN 0.472 nan 8.180 nan 0.000 0.658 37 N N 1.824 120.099 118.700 -0.707 0.000 2.327 37 N HA 0.085 4.825 4.740 -0.000 0.000 0.231 37 N C -0.709 174.742 175.510 -0.097 0.000 1.130 37 N CA 0.108 52.837 53.050 -0.535 0.000 0.845 37 N CB -0.022 37.939 38.487 -0.876 0.000 1.073 37 N HN 0.225 nan 8.380 nan 0.000 0.496 38 R N 0.317 120.824 120.500 0.012 0.000 2.576 38 R HA 0.297 4.637 4.340 -0.000 0.000 0.283 38 R C -0.114 176.222 176.300 0.060 0.000 1.493 38 R CA -0.413 55.758 56.100 0.118 0.000 1.170 38 R CB 0.475 30.851 30.300 0.127 0.000 1.189 38 R HN 0.009 nan 8.270 nan 0.000 0.542 39 L N 1.380 122.614 121.223 0.019 0.000 2.418 39 L HA 0.336 4.676 4.340 -0.000 0.000 0.218 39 L C 0.673 177.480 176.870 -0.104 0.000 1.125 39 L CA 0.696 55.459 54.840 -0.128 0.000 0.835 39 L CB 0.188 42.093 42.059 -0.258 0.000 0.953 39 L HN 0.448 nan 8.230 nan 0.000 0.454 40 A N -0.618 122.268 122.820 0.110 0.000 2.356 40 A HA 0.559 4.878 4.320 -0.000 0.000 0.310 40 A C -0.207 177.493 177.584 0.194 0.000 1.075 40 A CA -0.656 51.512 52.037 0.218 0.000 0.746 40 A CB 0.806 19.923 19.000 0.195 0.000 1.221 40 A HN 0.019 nan 8.150 nan 0.000 0.443 41 K N 2.633 123.142 120.400 0.182 0.000 2.270 41 K HA 0.275 4.595 4.320 -0.000 0.000 0.276 41 K C -1.787 174.956 176.600 0.238 0.000 1.023 41 K CA -1.720 54.661 56.287 0.157 0.000 0.955 41 K CB 0.993 33.555 32.500 0.103 0.000 0.975 41 K HN 0.335 nan 8.250 nan 0.000 0.471 42 P HA -0.238 nan 4.420 nan 0.000 0.219 42 P C 0.010 177.311 177.300 0.001 0.000 1.145 42 P CA 1.401 64.535 63.100 0.057 0.000 0.813 42 P CB 0.096 31.797 31.700 0.002 0.000 0.771 43 D N -1.984 118.464 120.400 0.079 0.000 2.525 43 D HA 0.205 4.845 4.640 -0.000 0.000 0.229 43 D C 0.020 176.394 176.300 0.124 0.000 1.202 43 D CA -0.413 53.623 54.000 0.061 0.000 0.828 43 D CB 0.067 40.888 40.800 0.035 0.000 1.008 43 D HN 0.000 nan 8.370 nan 0.000 0.493 44 A N 1.790 124.756 122.820 0.242 0.000 2.306 44 A HA 0.548 4.868 4.320 -0.000 0.000 0.314 44 A C -2.350 175.341 177.584 0.178 0.000 1.164 44 A CA -1.380 50.762 52.037 0.174 0.000 0.822 44 A CB 0.547 19.649 19.000 0.170 0.000 1.130 44 A HN 0.049 nan 8.150 nan 0.000 0.496 45 P HA 0.380 nan 4.420 nan 0.000 0.266 45 P C 0.474 177.728 177.300 -0.076 0.000 1.195 45 P CA 1.357 64.449 63.100 -0.014 0.000 0.768 45 P CB 0.545 32.202 31.700 -0.072 0.000 0.838 46 G N 1.336 110.114 108.800 -0.035 0.000 2.408 46 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.682 46 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.682 46 G C -1.369 173.544 174.900 0.022 0.000 1.303 46 G CA -0.818 44.230 45.100 -0.087 0.000 0.966 46 G HN 0.638 nan 8.290 nan 0.000 0.560 47 E N 0.274 120.452 120.200 -0.036 0.000 2.152 47 E HA 0.322 4.672 4.350 -0.000 0.000 0.285 47 E C 0.041 176.673 176.600 0.053 0.000 1.043 47 E CA -0.503 55.916 56.400 0.032 0.000 0.839 47 E CB 0.149 29.832 29.700 -0.029 0.000 1.069 47 E HN 0.486 nan 8.360 nan 0.000 0.399 48 H N 4.911 123.983 119.070 0.003 0.000 2.610 48 H HA 0.307 4.862 4.556 -0.000 0.000 0.336 48 H C 0.307 175.673 175.328 0.064 0.000 1.087 48 H CA -0.200 55.872 56.048 0.040 0.000 1.405 48 H CB 0.845 30.641 29.762 0.056 0.000 1.460 48 H HN 0.471 nan 8.280 nan 0.000 0.538 49 I N 0.287 120.940 120.570 0.138 0.000 3.074 49 I HA 0.401 4.571 4.170 -0.000 0.000 0.310 49 I C -1.491 174.708 176.117 0.137 0.000 1.153 49 I CA -1.391 60.007 61.300 0.163 0.000 0.993 49 I CB 2.219 40.368 38.000 0.248 0.000 1.237 49 I HN 0.232 nan 8.210 nan 0.000 0.443 50 L N 3.577 124.869 121.223 0.115 0.000 2.346 50 L HA 0.680 5.019 4.340 -0.000 0.000 0.276 50 L C -1.549 175.367 176.870 0.077 0.000 1.006 50 L CA -0.451 54.395 54.840 0.010 0.000 0.817 50 L CB 1.702 43.752 42.059 -0.015 0.000 1.272 50 L HN 0.619 nan 8.230 nan 0.000 0.421 51 L N 6.419 127.657 121.223 0.025 0.000 2.341 51 L HA 0.646 4.986 4.340 -0.000 0.000 0.278 51 L C -1.136 175.611 176.870 -0.205 0.000 1.005 51 L CA -0.908 53.978 54.840 0.077 0.000 0.818 51 L CB 1.786 44.002 42.059 0.262 0.000 1.259 51 L HN 0.571 nan 8.230 nan 0.000 0.418 52 L N 1.230 122.178 121.223 -0.459 0.000 2.465 52 L HA 1.056 5.396 4.340 -0.000 0.000 0.257 52 L C -0.650 175.581 176.870 -1.066 0.000 0.988 52 L CA -0.542 53.769 54.840 -0.883 0.000 0.827 52 L CB 1.106 42.900 42.059 -0.442 0.000 1.397 52 L HN 0.604 nan 8.230 nan 0.000 0.410 53 G N 0.936 108.834 108.800 -1.503 0.000 2.506 53 G HA2 0.552 4.512 3.960 -0.000 0.000 0.292 53 G HA3 0.552 4.512 3.960 -0.000 0.000 0.292 53 G C -2.018 172.499 174.900 -0.638 0.000 1.425 53 G CA -0.520 44.054 45.100 -0.876 0.000 0.788 53 G HN 0.778 nan 8.290 nan 0.000 0.490 54 Q N -1.419 118.259 119.800 -0.203 0.000 2.496 54 Q HA 0.765 5.105 4.340 -0.000 0.000 0.286 54 Q C -1.204 174.745 176.000 -0.085 0.000 1.103 54 Q CA -1.001 54.712 55.803 -0.151 0.000 0.813 54 Q CB 3.203 31.811 28.738 -0.216 0.000 1.444 54 Q HN 0.392 nan 8.270 nan 0.000 0.443 55 V N 1.237 121.010 119.914 -0.236 0.000 2.709 55 V HA 0.478 4.598 4.120 -0.000 0.000 0.308 55 V C -1.617 174.235 176.094 -0.404 0.000 1.062 55 V CA -0.673 61.545 62.300 -0.137 0.000 0.901 55 V CB 1.390 33.217 31.823 0.008 0.000 1.003 55 V HN 0.618 nan 8.190 nan 0.000 0.425 56 Y N 2.093 122.406 120.300 0.022 0.000 2.499 56 Y HA 0.561 5.110 4.550 -0.000 0.000 0.347 56 Y C 0.172 176.077 175.900 0.007 0.000 0.987 56 Y CA -1.058 57.045 58.100 0.005 0.000 1.044 56 Y CB 1.732 40.178 38.460 -0.024 0.000 1.245 56 Y HN 0.836 nan 8.280 nan 0.000 0.461 57 D N -0.136 120.342 120.400 0.130 0.000 2.466 57 D HA 0.223 4.863 4.640 -0.000 0.000 0.262 57 D C 1.365 177.703 176.300 0.063 0.000 1.177 57 D CA -0.459 53.589 54.000 0.080 0.000 1.035 57 D CB 0.627 41.466 40.800 0.065 0.000 1.105 57 D HN 0.655 nan 8.370 nan 0.000 0.551 58 G N -0.934 107.886 108.800 0.033 0.000 2.535 58 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.218 58 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.218 58 G C 0.838 175.717 174.900 -0.035 0.000 1.122 58 G CA 0.123 45.227 45.100 0.007 0.000 0.769 58 G HN 0.487 nan 8.290 nan 0.000 0.549 59 N N 0.485 119.143 118.700 -0.070 0.000 2.276 59 N HA 0.130 4.870 4.740 -0.000 0.000 0.212 59 N C 1.591 176.851 175.510 -0.417 0.000 1.127 59 N CA 0.677 53.607 53.050 -0.200 0.000 0.834 59 N CB 0.480 38.860 38.487 -0.179 0.000 1.014 59 N HN 0.329 nan 8.380 nan 0.000 0.491 60 G N 0.648 109.323 108.800 -0.207 0.000 2.155 60 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 60 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 60 G C -0.182 174.700 174.900 -0.031 0.000 0.983 60 G CA 0.335 45.352 45.100 -0.139 0.000 0.676 60 G HN 0.551 nan 8.290 nan 0.000 0.528 61 H N -1.113 118.061 119.070 0.173 0.000 2.488 61 H HA 0.603 5.158 4.556 -0.000 0.000 0.347 61 H C 0.816 176.184 175.328 0.065 0.000 1.174 61 H CA -0.975 55.151 56.048 0.130 0.000 1.307 61 H CB 1.070 30.864 29.762 0.053 0.000 1.517 61 H HN 0.135 nan 8.280 nan 0.000 0.554 62 L N 2.411 123.685 121.223 0.085 0.000 2.418 62 L HA 0.059 4.399 4.340 -0.000 0.000 0.274 62 L C -0.348 176.429 176.870 -0.155 0.000 1.135 62 L CA -0.499 54.236 54.840 -0.176 0.000 0.870 62 L CB 0.596 42.538 42.059 -0.194 0.000 1.154 62 L HN 0.375 nan 8.230 nan 0.000 0.462 63 V N 5.926 125.740 119.914 -0.168 0.000 2.381 63 V HA 0.068 4.188 4.120 -0.000 0.000 0.257 63 V C 1.200 177.207 176.094 -0.144 0.000 1.057 63 V CA 0.144 62.376 62.300 -0.114 0.000 1.013 63 V CB 0.304 32.099 31.823 -0.047 0.000 1.069 63 V HN 0.707 nan 8.190 nan 0.000 0.484 64 R N 2.484 122.822 120.500 -0.269 0.000 2.388 64 R HA 0.115 4.454 4.340 -0.000 0.000 0.247 64 R C 0.057 176.269 176.300 -0.148 0.000 0.931 64 R CA 0.192 56.081 56.100 -0.351 0.000 1.082 64 R CB 0.192 29.975 30.300 -0.862 0.000 1.135 64 R HN 0.875 nan 8.270 nan 0.000 0.525 65 D N -0.836 119.581 120.400 0.029 0.000 2.819 65 D HA -0.001 4.638 4.640 -0.000 0.000 0.326 65 D C -0.143 176.288 176.300 0.218 0.000 1.408 65 D CA -0.422 53.733 54.000 0.258 0.000 0.811 65 D CB 0.030 40.993 40.800 0.272 0.000 1.148 65 D HN -0.039 nan 8.370 nan 0.000 0.457 66 S N -0.576 115.259 115.700 0.225 0.000 2.687 66 S HA 0.745 5.215 4.470 -0.000 0.000 0.283 66 S C -0.511 174.314 174.600 0.375 0.000 1.170 66 S CA -0.829 57.507 58.200 0.226 0.000 1.008 66 S CB 1.464 64.749 63.200 0.141 0.000 1.026 66 S HN 0.209 nan 8.310 nan 0.000 0.541 67 F N 0.710 120.761 119.950 0.168 0.000 2.565 67 F HA 0.777 5.304 4.527 -0.000 0.000 0.313 67 F C -2.080 173.817 175.800 0.160 0.000 1.091 67 F CA -1.273 56.839 58.000 0.187 0.000 0.915 67 F CB 1.409 40.483 39.000 0.123 0.000 1.208 67 F HN 0.566 nan 8.300 nan 0.000 0.453 68 L N 4.916 125.705 121.223 -0.723 0.000 2.409 68 L HA 0.474 4.814 4.340 -0.000 0.000 0.272 68 L C -1.054 175.362 176.870 -0.756 0.000 0.980 68 L CA -0.376 54.106 54.840 -0.598 0.000 0.826 68 L CB 2.267 43.947 42.059 -0.630 0.000 1.268 68 L HN 0.576 nan 8.230 nan 0.000 0.407 69 E N 2.443 122.404 120.200 -0.399 0.000 2.171 69 E HA 0.661 5.011 4.350 -0.000 0.000 0.271 69 E C -1.007 175.457 176.600 -0.226 0.000 0.916 69 E CA -0.871 55.314 56.400 -0.358 0.000 0.774 69 E CB 2.862 32.538 29.700 -0.040 0.000 1.128 69 E HN 0.379 nan 8.360 nan 0.000 0.403 70 V N 0.112 119.811 119.914 -0.357 0.000 2.628 70 V HA 0.611 4.731 4.120 -0.000 0.000 0.306 70 V C -0.939 175.218 176.094 0.106 0.000 1.045 70 V CA -0.859 61.361 62.300 -0.133 0.000 0.905 70 V CB 1.801 33.502 31.823 -0.203 0.000 0.997 70 V HN 0.824 nan 8.190 nan 0.000 0.436 71 W N 6.147 127.470 121.300 0.039 0.000 2.830 71 W HA 0.671 5.331 4.660 0.000 0.000 0.335 71 W C -1.296 175.369 176.519 0.242 0.000 1.043 71 W CA -0.512 56.954 57.345 0.201 0.000 1.239 71 W CB 2.031 31.644 29.460 0.255 0.000 1.378 71 W HN 1.010 nan 8.180 nan 0.000 0.456 72 Q N 3.817 123.518 119.800 -0.166 0.000 2.511 72 Q HA 0.777 5.116 4.340 -0.000 0.000 0.289 72 Q C -1.405 174.165 176.000 -0.717 0.000 1.021 72 Q CA -0.984 54.629 55.803 -0.318 0.000 0.785 72 Q CB 1.974 30.605 28.738 -0.179 0.000 1.472 72 Q HN 0.365 nan 8.270 nan 0.000 0.411 73 A N 1.078 123.250 122.820 -1.080 0.000 2.272 73 A HA 0.478 4.798 4.320 -0.000 0.000 0.275 73 A C -0.341 176.925 177.584 -0.531 0.000 1.096 73 A CA 0.014 51.373 52.037 -1.130 0.000 0.822 73 A CB 0.037 18.327 19.000 -1.184 0.000 1.088 73 A HN 0.875 nan 8.150 nan 0.000 0.495 74 D N -0.163 119.953 120.400 -0.473 0.000 2.398 74 D HA 0.372 5.012 4.640 -0.000 0.000 0.264 74 D C 1.126 177.074 176.300 -0.587 0.000 1.263 74 D CA 0.217 53.749 54.000 -0.779 0.000 1.037 74 D CB 0.024 40.380 40.800 -0.739 0.000 1.101 74 D HN 0.451 nan 8.370 nan 0.000 0.551 75 A N -0.589 121.882 122.820 -0.582 0.000 2.015 75 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 75 A C 1.342 178.760 177.584 -0.276 0.000 1.163 75 A CA 0.942 52.752 52.037 -0.380 0.000 0.646 75 A CB -0.695 18.114 19.000 -0.319 0.000 0.806 75 A HN 0.520 nan 8.150 nan 0.000 0.448 76 N N -0.238 118.309 118.700 -0.255 0.000 2.313 76 N HA 0.212 4.951 4.740 -0.000 0.000 0.207 76 N C 0.886 176.288 175.510 -0.180 0.000 1.141 76 N CA 0.816 53.757 53.050 -0.181 0.000 0.830 76 N CB 0.204 38.610 38.487 -0.135 0.000 1.008 76 N HN 0.585 nan 8.380 nan 0.000 0.481 77 G N 0.751 109.402 108.800 -0.247 0.000 2.198 77 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.257 77 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.257 77 G C -0.314 174.438 174.900 -0.248 0.000 1.042 77 G CA -0.059 44.887 45.100 -0.256 0.000 0.791 77 G HN 0.423 nan 8.290 nan 0.000 0.502 78 E N -1.157 118.877 120.200 -0.277 0.000 2.266 78 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 78 E C -0.780 175.674 176.600 -0.243 0.000 0.879 78 E CA -0.978 55.315 56.400 -0.178 0.000 0.762 78 E CB 1.370 31.019 29.700 -0.085 0.000 1.199 78 E HN 0.258 nan 8.360 nan 0.000 0.422 79 Y N 1.949 122.191 120.300 -0.097 0.000 2.365 79 Y HA 0.091 4.641 4.550 0.000 0.000 0.340 79 Y C 0.262 176.154 175.900 -0.014 0.000 1.016 79 Y CA -0.444 57.557 58.100 -0.166 0.000 1.196 79 Y CB 0.968 39.349 38.460 -0.132 0.000 1.167 79 Y HN 0.203 nan 8.280 nan 0.000 0.509 80 Q N 4.261 124.143 119.800 0.137 0.000 2.571 80 Q HA 0.046 4.386 4.340 -0.000 0.000 0.222 80 Q C 0.183 176.373 176.000 0.316 0.000 1.167 80 Q CA -0.214 55.708 55.803 0.198 0.000 0.966 80 Q CB 0.699 29.551 28.738 0.191 0.000 1.274 80 Q HN 0.826 nan 8.270 nan 0.000 0.552 81 D N 0.113 120.739 120.400 0.377 0.000 2.347 81 D HA -0.049 4.591 4.640 -0.000 0.000 0.215 81 D C 0.179 176.647 176.300 0.281 0.000 0.976 81 D CA 0.016 54.281 54.000 0.440 0.000 0.884 81 D CB 0.325 41.349 40.800 0.373 0.000 0.915 81 D HN 0.253 nan 8.370 nan 0.000 0.526 82 A N 0.709 123.656 122.820 0.212 0.000 2.527 82 A HA 0.241 4.561 4.320 -0.000 0.000 0.313 82 A C -0.927 176.763 177.584 0.176 0.000 1.410 82 A CA -0.640 51.493 52.037 0.159 0.000 1.060 82 A CB -0.784 18.280 19.000 0.107 0.000 1.137 82 A HN 0.254 nan 8.150 nan 0.000 0.542 83 Y N 3.760 124.110 120.300 0.083 0.000 2.496 83 Y HA 0.261 4.811 4.550 -0.000 0.000 0.334 83 Y C 0.196 176.136 175.900 0.066 0.000 1.080 83 Y CA 0.781 58.932 58.100 0.084 0.000 1.355 83 Y CB 0.257 38.763 38.460 0.076 0.000 1.193 83 Y HN 0.701 nan 8.280 nan 0.000 0.523 84 N N 6.014 124.480 118.700 -0.390 0.000 2.425 84 N HA 0.137 4.877 4.740 -0.000 0.000 0.289 84 N C -0.135 175.176 175.510 -0.333 0.000 1.074 84 N CA -0.465 52.453 53.050 -0.221 0.000 0.905 84 N CB 1.332 39.773 38.487 -0.077 0.000 1.586 84 N HN 0.834 nan 8.380 nan 0.000 0.490 85 L N 1.815 122.917 121.223 -0.201 0.000 2.450 85 L HA -0.017 4.323 4.340 -0.000 0.000 0.224 85 L C 1.394 178.221 176.870 -0.071 0.000 1.149 85 L CA 0.940 55.701 54.840 -0.132 0.000 0.816 85 L CB 0.021 42.080 42.059 0.000 0.000 0.932 85 L HN 0.585 nan 8.230 nan 0.000 0.449 86 E N -0.422 119.744 120.200 -0.056 0.000 2.481 86 E HA -0.013 4.337 4.350 -0.000 0.000 0.195 86 E C 0.206 176.794 176.600 -0.021 0.000 1.047 86 E CA -0.243 56.143 56.400 -0.023 0.000 0.867 86 E CB 0.296 29.991 29.700 -0.009 0.000 0.858 86 E HN 0.407 nan 8.360 nan 0.000 0.513 87 N N 0.022 118.690 118.700 -0.052 0.000 2.508 87 N HA 0.025 4.765 4.740 -0.000 0.000 0.264 87 N C 0.427 175.942 175.510 0.009 0.000 1.216 87 N CA 0.227 53.262 53.050 -0.024 0.000 0.943 87 N CB 1.181 39.633 38.487 -0.058 0.000 1.113 87 N HN 0.016 nan 8.380 nan 0.000 0.447 88 A N 1.187 124.043 122.820 0.060 0.000 2.066 88 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 88 A C 0.253 177.950 177.584 0.188 0.000 1.157 88 A CA 0.919 53.017 52.037 0.103 0.000 0.670 88 A CB -0.233 18.826 19.000 0.098 0.000 0.804 88 A HN 0.588 nan 8.150 nan 0.000 0.453 89 F N -0.231 119.706 119.950 -0.022 0.000 2.588 89 F HA 0.484 5.011 4.527 -0.000 0.000 0.314 89 F C -1.536 174.249 175.800 -0.025 0.000 1.134 89 F CA -1.148 56.833 58.000 -0.032 0.000 0.961 89 F CB 1.362 40.328 39.000 -0.056 0.000 1.239 89 F HN -0.078 nan 8.300 nan 0.000 0.448 90 N N 3.464 121.627 118.700 -0.896 0.000 2.342 90 N HA 0.191 4.931 4.740 -0.000 0.000 0.293 90 N C -0.036 174.942 175.510 -0.886 0.000 1.026 90 N CA -0.312 52.404 53.050 -0.558 0.000 0.857 90 N CB 2.196 40.513 38.487 -0.283 0.000 1.256 90 N HN 0.608 nan 8.380 nan 0.000 0.484 91 S N 0.985 116.473 115.700 -0.355 0.000 2.515 91 S HA 0.054 4.524 4.470 -0.000 0.000 0.231 91 S C 0.131 174.838 174.600 0.178 0.000 0.987 91 S CA 0.502 58.570 58.200 -0.220 0.000 0.936 91 S CB -0.126 62.908 63.200 -0.277 0.000 0.766 91 S HN 0.489 nan 8.310 nan 0.000 0.528 92 F N 0.322 120.428 119.950 0.259 0.000 2.522 92 F HA 0.706 5.233 4.527 -0.000 0.000 0.324 92 F C 0.316 176.233 175.800 0.194 0.000 1.077 92 F CA -0.332 57.886 58.000 0.362 0.000 0.944 92 F CB 1.484 40.702 39.000 0.364 0.000 1.175 92 F HN 0.005 nan 8.300 nan 0.000 0.468 93 G N 3.891 112.173 108.800 -0.862 0.000 2.606 93 G HA2 0.639 4.598 3.960 -0.000 0.000 0.300 93 G HA3 0.639 4.598 3.960 -0.000 0.000 0.300 93 G C -1.978 172.410 174.900 -0.853 0.000 1.360 93 G CA -1.106 43.650 45.100 -0.574 0.000 0.783 93 G HN 0.619 nan 8.290 nan 0.000 0.484 94 R N -0.920 119.272 120.500 -0.513 0.000 2.707 94 R HA 0.815 5.155 4.340 -0.000 0.000 0.272 94 R C -1.228 174.604 176.300 -0.780 0.000 1.011 94 R CA -0.690 55.108 56.100 -0.504 0.000 0.893 94 R CB 1.964 32.260 30.300 -0.007 0.000 1.233 94 R HN 0.735 nan 8.270 nan 0.000 0.464 95 T N -0.686 113.403 114.554 -0.774 0.000 2.731 95 T HA 0.838 5.188 4.350 -0.000 0.000 0.300 95 T C -1.824 172.759 174.700 -0.195 0.000 1.283 95 T CA -0.177 61.439 62.100 -0.807 0.000 1.005 95 T CB 1.996 70.545 68.868 -0.531 0.000 1.420 95 T HN 0.780 nan 8.240 nan 0.000 0.503 96 A N 0.828 123.726 122.820 0.130 0.000 2.597 96 A HA 0.693 5.013 4.320 -0.000 0.000 0.292 96 A C -0.605 177.184 177.584 0.341 0.000 1.057 96 A CA -0.303 51.945 52.037 0.353 0.000 0.674 96 A CB 0.985 20.363 19.000 0.630 0.000 1.278 96 A HN 1.208 nan 8.150 nan 0.000 0.416 97 T N -0.052 114.694 114.554 0.319 0.000 2.770 97 T HA 0.635 4.985 4.350 -0.000 0.000 0.297 97 T C 0.253 175.061 174.700 0.181 0.000 0.997 97 T CA 0.237 62.482 62.100 0.242 0.000 0.949 97 T CB 0.565 69.552 68.868 0.197 0.000 0.941 97 T HN 1.612 nan 8.240 nan 0.000 0.457 98 T N 0.398 115.031 114.554 0.131 0.000 2.937 98 T HA 0.506 4.855 4.350 -0.000 0.000 0.283 98 T C 0.857 175.646 174.700 0.148 0.000 1.012 98 T CA -1.051 61.129 62.100 0.132 0.000 0.997 98 T CB 0.646 69.550 68.868 0.060 0.000 1.136 98 T HN 0.365 nan 8.240 nan 0.000 0.551 99 F N 0.654 120.648 119.950 0.072 0.000 2.236 99 F HA -0.088 4.439 4.527 -0.000 0.000 0.302 99 F C 2.108 177.936 175.800 0.048 0.000 1.073 99 F CA 1.208 59.245 58.000 0.062 0.000 1.336 99 F CB -0.136 38.901 39.000 0.062 0.000 1.040 99 F HN 0.570 nan 8.300 nan 0.000 0.507 100 D N 0.117 120.638 120.400 0.201 0.000 2.154 100 D HA 0.046 4.686 4.640 -0.000 0.000 0.211 100 D C 1.159 177.511 176.300 0.087 0.000 0.977 100 D CA 0.974 55.048 54.000 0.123 0.000 0.869 100 D CB -0.536 40.326 40.800 0.103 0.000 1.022 100 D HN 0.057 nan 8.370 nan 0.000 0.461 101 A N 0.992 123.867 122.820 0.091 0.000 2.650 101 A HA 0.491 4.811 4.320 -0.000 0.000 0.320 101 A C 1.432 179.049 177.584 0.055 0.000 1.466 101 A CA 0.052 52.139 52.037 0.083 0.000 1.099 101 A CB 0.059 19.134 19.000 0.125 0.000 1.136 101 A HN 0.181 nan 8.150 nan 0.000 0.532 102 G N 1.286 110.092 108.800 0.010 0.000 2.462 102 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.220 102 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.220 102 G C 0.608 175.489 174.900 -0.031 0.000 1.121 102 G CA 0.753 45.829 45.100 -0.039 0.000 0.758 102 G HN 0.681 nan 8.290 nan 0.000 0.559 103 E N 0.160 120.350 120.200 -0.017 0.000 2.204 103 E HA 0.399 4.749 4.350 -0.000 0.000 0.276 103 E C 0.027 176.647 176.600 0.033 0.000 0.974 103 E CA -1.160 55.200 56.400 -0.067 0.000 0.815 103 E CB 0.903 30.546 29.700 -0.096 0.000 1.119 103 E HN 0.393 nan 8.360 nan 0.000 0.393 104 W N 2.149 123.456 121.300 0.011 0.000 2.485 104 W HA 0.663 5.323 4.660 0.000 0.000 0.364 104 W C -0.718 175.795 176.519 -0.010 0.000 1.171 104 W CA -0.879 56.472 57.345 0.009 0.000 1.304 104 W CB 0.497 29.950 29.460 -0.012 0.000 1.335 104 W HN 0.532 nan 8.180 nan 0.000 0.643 105 T N -0.528 114.256 114.554 0.382 0.000 2.894 105 T HA 0.623 4.973 4.350 -0.000 0.000 0.309 105 T C -1.891 172.932 174.700 0.205 0.000 1.208 105 T CA -0.757 61.444 62.100 0.168 0.000 1.016 105 T CB 2.090 70.974 68.868 0.026 0.000 1.192 105 T HN 0.428 nan 8.240 nan 0.000 0.491 106 L N 1.748 123.016 121.223 0.075 0.000 2.445 106 L HA 0.556 4.896 4.340 -0.000 0.000 0.262 106 L C -1.251 175.469 176.870 -0.251 0.000 0.974 106 L CA -0.582 54.247 54.840 -0.018 0.000 0.822 106 L CB 2.055 44.188 42.059 0.124 0.000 1.339 106 L HN 0.879 nan 8.230 nan 0.000 0.409 107 H N 2.479 121.586 119.070 0.063 0.000 2.504 107 H HA 0.675 5.230 4.556 -0.000 0.000 0.322 107 H C -0.430 174.943 175.328 0.075 0.000 1.055 107 H CA -0.071 56.028 56.048 0.085 0.000 1.231 107 H CB 2.034 31.847 29.762 0.085 0.000 1.417 107 H HN 0.664 nan 8.280 nan 0.000 0.472 108 T N 1.458 116.084 114.554 0.119 0.000 2.647 108 T HA 0.421 4.771 4.350 -0.000 0.000 0.302 108 T C -1.190 173.504 174.700 -0.009 0.000 1.389 108 T CA -0.227 61.949 62.100 0.127 0.000 1.037 108 T CB 0.766 69.713 68.868 0.133 0.000 1.755 108 T HN 0.379 nan 8.240 nan 0.000 0.467 109 V N 0.199 120.075 119.914 -0.063 0.000 2.960 109 V HA 0.766 4.886 4.120 -0.000 0.000 0.315 109 V C -0.313 175.684 176.094 -0.161 0.000 1.087 109 V CA -1.107 61.060 62.300 -0.222 0.000 0.982 109 V CB 1.552 33.116 31.823 -0.432 0.000 1.039 109 V HN 0.999 nan 8.190 nan 0.000 0.437 110 K N 3.786 124.068 120.400 -0.197 0.000 2.402 110 K HA 0.306 4.626 4.320 -0.000 0.000 0.285 110 K C -2.240 174.178 176.600 -0.304 0.000 1.054 110 K CA -1.297 54.809 56.287 -0.303 0.000 1.001 110 K CB 0.428 32.689 32.500 -0.398 0.000 0.946 110 K HN 0.681 nan 8.250 nan 0.000 0.473 111 P HA -0.010 nan 4.420 nan 0.000 0.269 111 P C 0.034 177.156 177.300 -0.297 0.000 1.209 111 P CA -0.168 62.742 63.100 -0.316 0.000 0.776 111 P CB 0.878 32.374 31.700 -0.340 0.000 0.876 112 G N 1.350 109.965 108.800 -0.308 0.000 2.516 112 G HA2 0.328 4.288 3.960 -0.000 0.000 0.276 112 G HA3 0.328 4.288 3.960 -0.000 0.000 0.276 112 G C -0.565 174.213 174.900 -0.203 0.000 1.390 112 G CA -0.558 44.403 45.100 -0.231 0.000 1.050 112 G HN 0.373 nan 8.290 nan 0.000 0.519 113 V N 0.269 120.104 119.914 -0.133 0.000 2.498 113 V HA 0.417 4.537 4.120 -0.000 0.000 0.279 113 V C 0.547 176.606 176.094 -0.058 0.000 1.048 113 V CA -0.390 61.868 62.300 -0.069 0.000 0.967 113 V CB 0.796 32.599 31.823 -0.035 0.000 0.988 113 V HN 0.664 nan 8.190 nan 0.000 0.473 114 V N 2.466 122.380 119.914 -0.001 0.000 2.919 114 V HA 0.723 4.843 4.120 -0.000 0.000 0.316 114 V C -0.278 175.860 176.094 0.073 0.000 1.077 114 V CA -1.112 61.209 62.300 0.036 0.000 0.977 114 V CB 2.105 33.986 31.823 0.096 0.000 1.039 114 V HN 0.688 nan 8.190 nan 0.000 0.441 115 N N 2.680 121.415 118.700 0.059 0.000 2.493 115 N HA 0.345 5.085 4.740 -0.000 0.000 0.275 115 N C -0.134 175.405 175.510 0.049 0.000 1.186 115 N CA -0.368 52.710 53.050 0.047 0.000 0.978 115 N CB 0.818 39.323 38.487 0.030 0.000 1.184 115 N HN 1.039 nan 8.380 nan 0.000 0.487 116 N N -0.496 118.219 118.700 0.025 0.000 2.366 116 N HA 0.171 4.910 4.740 -0.000 0.000 0.277 116 N C 0.638 176.150 175.510 0.004 0.000 1.275 116 N CA -0.223 52.830 53.050 0.005 0.000 0.964 116 N CB -0.070 38.406 38.487 -0.017 0.000 1.167 116 N HN 0.426 nan 8.380 nan 0.000 0.568 117 A N -0.766 122.050 122.820 -0.008 0.000 2.019 117 A HA 0.098 4.418 4.320 -0.000 0.000 0.219 117 A C 1.908 179.492 177.584 -0.001 0.000 1.164 117 A CA 1.733 53.768 52.037 -0.004 0.000 0.644 117 A CB -1.225 17.769 19.000 -0.010 0.000 0.805 117 A HN 0.876 nan 8.150 nan 0.000 0.449 118 A N -1.879 120.939 122.820 -0.003 0.000 2.278 118 A HA 0.427 4.747 4.320 -0.000 0.000 0.212 118 A C 1.738 179.323 177.584 0.002 0.000 1.213 118 A CA 1.113 53.149 52.037 -0.002 0.000 0.840 118 A CB -0.906 18.091 19.000 -0.004 0.000 0.866 118 A HN 1.795 nan 8.150 nan 0.000 0.489 119 G N -1.688 107.115 108.800 0.005 0.000 2.195 119 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 119 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 119 G C 0.245 175.149 174.900 0.007 0.000 0.984 119 G CA 0.144 45.248 45.100 0.007 0.000 0.633 119 G HN 0.775 nan 8.290 nan 0.000 0.525 120 V N 2.206 122.123 119.914 0.005 0.000 2.649 120 V HA 0.461 4.581 4.120 -0.000 0.000 0.292 120 V C -1.530 174.571 176.094 0.013 0.000 1.055 120 V CA -1.335 60.968 62.300 0.005 0.000 1.023 120 V CB 1.461 33.283 31.823 -0.001 0.000 0.992 120 V HN 0.108 nan 8.190 nan 0.000 0.480 121 P HA 0.311 nan 4.420 nan 0.000 0.275 121 P C -0.464 176.862 177.300 0.042 0.000 1.228 121 P CA -0.170 62.947 63.100 0.028 0.000 0.786 121 P CB 0.551 32.264 31.700 0.022 0.000 0.927 122 M N 1.519 121.163 119.600 0.073 0.000 2.528 122 M HA 0.552 5.032 4.480 -0.000 0.000 0.318 122 M C 0.368 176.770 176.300 0.169 0.000 1.195 122 M CA -0.801 54.559 55.300 0.101 0.000 1.000 122 M CB 1.626 34.282 32.600 0.093 0.000 1.615 122 M HN 0.303 nan 8.290 nan 0.000 0.469 123 A N 2.331 125.302 122.820 0.251 0.000 2.351 123 A HA 0.552 4.872 4.320 -0.000 0.000 0.257 123 A C -2.478 175.308 177.584 0.336 0.000 1.087 123 A CA -1.359 50.850 52.037 0.287 0.000 0.798 123 A CB -0.670 18.538 19.000 0.346 0.000 1.033 123 A HN 0.421 nan 8.150 nan 0.000 0.488 124 P HA 0.132 nan 4.420 nan 0.000 0.264 124 P C -0.513 176.890 177.300 0.170 0.000 1.183 124 P CA 0.988 64.158 63.100 0.117 0.000 0.763 124 P CB 0.228 31.932 31.700 0.006 0.000 0.807 125 H N 1.312 120.291 119.070 -0.152 0.000 2.948 125 H HA 0.611 5.167 4.556 -0.000 0.000 0.315 125 H C -1.421 173.735 175.328 -0.285 0.000 1.360 125 H CA -1.000 54.763 56.048 -0.475 0.000 1.125 125 H CB 0.952 30.188 29.762 -0.876 0.000 1.844 125 H HN 0.186 nan 8.280 nan 0.000 0.529 126 I N 2.028 122.452 120.570 -0.244 0.000 2.548 126 I HA 0.114 4.283 4.170 -0.000 0.000 0.287 126 I C -0.794 175.303 176.117 -0.034 0.000 1.103 126 I CA -0.842 60.355 61.300 -0.171 0.000 1.049 126 I CB 2.038 39.920 38.000 -0.197 0.000 1.232 126 I HN 0.409 nan 8.210 nan 0.000 0.429 127 N N 7.515 126.295 118.700 0.133 0.000 2.475 127 N HA 0.423 5.162 4.740 -0.000 0.000 0.267 127 N C -0.660 174.972 175.510 0.202 0.000 1.169 127 N CA 0.217 53.408 53.050 0.235 0.000 0.947 127 N CB 1.540 40.242 38.487 0.358 0.000 1.061 127 N HN 0.447 nan 8.380 nan 0.000 0.466 128 I N 0.611 121.301 120.570 0.199 0.000 2.569 128 I HA 0.213 4.383 4.170 -0.000 0.000 0.296 128 I C -0.059 176.188 176.117 0.217 0.000 1.028 128 I CA -0.628 60.747 61.300 0.126 0.000 1.082 128 I CB 1.879 39.920 38.000 0.068 0.000 1.264 128 I HN 0.210 nan 8.210 nan 0.000 0.429 129 S N 5.765 121.537 115.700 0.120 0.000 2.596 129 S HA 0.529 4.999 4.470 -0.000 0.000 0.318 129 S C -0.771 173.729 174.600 -0.167 0.000 1.097 129 S CA -0.443 57.764 58.200 0.012 0.000 1.080 129 S CB 1.284 64.563 63.200 0.132 0.000 0.991 129 S HN 0.416 nan 8.310 nan 0.000 0.471 130 L N 4.471 125.520 121.223 -0.291 0.000 2.295 130 L HA 0.772 5.112 4.340 -0.000 0.000 0.285 130 L C -1.674 174.955 176.870 -0.403 0.000 1.035 130 L CA -0.095 54.611 54.840 -0.223 0.000 0.806 130 L CB 0.340 42.336 42.059 -0.104 0.000 1.214 130 L HN 0.489 nan 8.230 nan 0.000 0.426 131 F N 4.441 124.406 119.950 0.025 0.000 2.532 131 F HA 0.921 5.448 4.527 -0.001 0.000 0.321 131 F C 0.294 176.141 175.800 0.078 0.000 1.089 131 F CA -0.026 58.026 58.000 0.087 0.000 0.926 131 F CB 2.148 41.288 39.000 0.234 0.000 1.168 131 F HN 0.801 nan 8.300 nan 0.000 0.459 132 A N 1.939 124.887 122.820 0.215 0.000 2.489 132 A HA 0.547 4.866 4.320 -0.000 0.000 0.293 132 A C -1.232 176.380 177.584 0.046 0.000 1.004 132 A CA -1.242 50.858 52.037 0.105 0.000 0.626 132 A CB 0.997 20.041 19.000 0.073 0.000 1.345 132 A HN 0.882 nan 8.150 nan 0.000 0.447 133 R N 0.466 120.970 120.500 0.006 0.000 2.570 133 R HA 0.461 4.801 4.340 -0.000 0.000 0.277 133 R C 0.962 177.257 176.300 -0.009 0.000 1.039 133 R CA 0.952 57.039 56.100 -0.022 0.000 1.065 133 R CB 0.276 30.544 30.300 -0.054 0.000 0.964 133 R HN 2.580 nan 8.270 nan 0.000 0.428 134 G N 2.827 111.618 108.800 -0.015 0.000 2.225 134 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 134 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 134 G C 0.102 174.985 174.900 -0.029 0.000 0.988 134 G CA 0.226 45.316 45.100 -0.017 0.000 0.625 134 G HN 0.597 nan 8.290 nan 0.000 0.527 135 I N 1.595 122.149 120.570 -0.026 0.000 2.312 135 I HA 0.302 4.471 4.170 -0.000 0.000 0.290 135 I C 0.909 177.008 176.117 -0.029 0.000 1.008 135 I CA -0.936 60.331 61.300 -0.055 0.000 1.226 135 I CB 1.341 39.293 38.000 -0.080 0.000 1.371 135 I HN -0.058 nan 8.210 nan 0.000 0.468 136 N N 5.636 124.308 118.700 -0.046 0.000 2.333 136 N HA 0.189 4.928 4.740 -0.000 0.000 0.178 136 N C 0.124 175.627 175.510 -0.012 0.000 1.018 136 N CA 0.897 53.933 53.050 -0.022 0.000 0.882 136 N CB 0.875 39.344 38.487 -0.031 0.000 0.984 136 N HN 0.515 nan 8.380 nan 0.000 0.434 137 I N 1.125 121.656 120.570 -0.064 0.000 2.769 137 I HA 0.132 4.302 4.170 -0.000 0.000 0.298 137 I C -0.381 175.629 176.117 -0.179 0.000 1.128 137 I CA -0.901 60.358 61.300 -0.068 0.000 1.031 137 I CB 1.732 39.658 38.000 -0.123 0.000 1.235 137 I HN 0.094 nan 8.210 nan 0.000 0.423 138 H N 5.967 124.824 119.070 -0.355 0.000 2.745 138 H HA 0.338 4.894 4.556 -0.000 0.000 0.373 138 H C -1.356 173.563 175.328 -0.680 0.000 1.226 138 H CA -0.381 55.261 56.048 -0.678 0.000 1.435 138 H CB 0.613 29.579 29.762 -1.327 0.000 1.461 138 H HN 0.463 nan 8.280 nan 0.000 0.616 139 L N 1.900 122.764 121.223 -0.600 0.000 2.317 139 L HA 0.256 4.595 4.340 -0.000 0.000 0.281 139 L C 0.195 176.876 176.870 -0.314 0.000 1.024 139 L CA -0.713 53.783 54.840 -0.574 0.000 0.810 139 L CB 1.251 42.772 42.059 -0.896 0.000 1.240 139 L HN 0.555 nan 8.230 nan 0.000 0.427 140 H N 1.073 120.170 119.070 0.045 0.000 2.457 140 H HA 0.504 5.059 4.556 -0.000 0.000 0.335 140 H C -0.499 175.094 175.328 0.441 0.000 1.115 140 H CA -0.194 56.015 56.048 0.270 0.000 1.219 140 H CB 2.298 32.250 29.762 0.317 0.000 1.471 140 H HN 0.506 nan 8.280 nan 0.000 0.491 141 T N 2.021 116.912 114.554 0.562 0.000 2.812 141 T HA 0.538 4.888 4.350 -0.000 0.000 0.294 141 T C -0.819 174.163 174.700 0.471 0.000 1.159 141 T CA -0.790 61.571 62.100 0.435 0.000 1.008 141 T CB 1.754 70.778 68.868 0.261 0.000 1.289 141 T HN 0.603 nan 8.240 nan 0.000 0.514 142 R N 0.991 121.759 120.500 0.447 0.000 2.740 142 R HA 0.673 5.013 4.340 -0.000 0.000 0.282 142 R C -1.196 175.047 176.300 -0.096 0.000 0.969 142 R CA -0.860 55.351 56.100 0.186 0.000 0.918 142 R CB 2.011 32.397 30.300 0.144 0.000 1.175 142 R HN 0.494 nan 8.270 nan 0.000 0.464 143 L N 3.104 124.062 121.223 -0.441 0.000 2.319 143 L HA 0.498 4.838 4.340 -0.000 0.000 0.281 143 L C -1.501 174.894 176.870 -0.791 0.000 1.005 143 L CA -0.569 53.740 54.840 -0.885 0.000 0.828 143 L CB 0.677 42.019 42.059 -1.196 0.000 1.227 143 L HN 0.613 nan 8.230 nan 0.000 0.415 144 Y N 3.541 123.534 120.300 -0.511 0.000 2.631 144 Y HA 0.579 5.128 4.550 -0.000 0.000 0.328 144 Y C -0.672 174.922 175.900 -0.509 0.000 1.118 144 Y CA -0.317 57.586 58.100 -0.330 0.000 1.206 144 Y CB 1.999 40.406 38.460 -0.088 0.000 1.337 144 Y HN 0.386 nan 8.280 nan 0.000 0.515 145 F N 0.391 120.349 119.950 0.014 0.000 2.532 145 F HA 0.216 4.743 4.527 -0.000 0.000 0.321 145 F C 0.744 176.573 175.800 0.048 0.000 1.089 145 F CA -1.177 56.748 58.000 -0.126 0.000 0.926 145 F CB 1.275 40.075 39.000 -0.333 0.000 1.168 145 F HN 0.536 nan 8.300 nan 0.000 0.459 146 D N -0.127 120.461 120.400 0.314 0.000 2.264 146 D HA -0.190 4.450 4.640 -0.000 0.000 0.208 146 D C 0.949 177.373 176.300 0.207 0.000 0.966 146 D CA 1.139 55.279 54.000 0.233 0.000 0.864 146 D CB -0.539 40.386 40.800 0.208 0.000 0.933 146 D HN 0.573 nan 8.370 nan 0.000 0.499 147 D N 0.148 120.701 120.400 0.255 0.000 2.324 147 D HA -0.080 4.559 4.640 -0.000 0.000 0.235 147 D C 0.332 176.697 176.300 0.108 0.000 1.095 147 D CA 0.100 54.203 54.000 0.171 0.000 0.871 147 D CB -0.212 40.705 40.800 0.195 0.000 0.906 147 D HN 0.170 nan 8.370 nan 0.000 0.522 148 E N -0.069 120.206 120.200 0.125 0.000 2.869 148 E HA 0.287 4.637 4.350 -0.000 0.000 0.207 148 E C 1.159 177.810 176.600 0.086 0.000 0.986 148 E CA -0.190 56.266 56.400 0.094 0.000 1.131 148 E CB 0.970 30.741 29.700 0.118 0.000 1.098 148 E HN 0.298 nan 8.360 nan 0.000 0.459 149 A N 0.856 123.719 122.820 0.072 0.000 1.986 149 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 149 A C 2.091 179.691 177.584 0.028 0.000 1.171 149 A CA 1.487 53.552 52.037 0.046 0.000 0.640 149 A CB -0.169 18.855 19.000 0.040 0.000 0.811 149 A HN 0.233 nan 8.150 nan 0.000 0.451 150 Q N -0.785 119.031 119.800 0.027 0.000 2.049 150 Q HA 0.040 4.380 4.340 -0.000 0.000 0.198 150 Q C 2.455 178.465 176.000 0.017 0.000 0.971 150 Q CA 1.157 56.970 55.803 0.016 0.000 0.833 150 Q CB -0.366 28.380 28.738 0.013 0.000 0.896 150 Q HN 0.641 nan 8.270 nan 0.000 0.434 151 A N 1.908 124.746 122.820 0.030 0.000 1.898 151 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 151 A C 1.769 179.375 177.584 0.036 0.000 1.181 151 A CA 1.482 53.542 52.037 0.039 0.000 0.620 151 A CB -0.539 18.495 19.000 0.056 0.000 0.819 151 A HN 0.285 nan 8.150 nan 0.000 0.442 152 N N 0.947 119.669 118.700 0.036 0.000 2.137 152 N HA -0.178 4.562 4.740 -0.000 0.000 0.190 152 N C 1.731 177.196 175.510 -0.075 0.000 1.017 152 N CA 1.703 54.727 53.050 -0.044 0.000 0.859 152 N CB -0.646 37.810 38.487 -0.052 0.000 1.002 152 N HN 0.501 nan 8.380 nan 0.000 0.428 153 A N 1.213 124.012 122.820 -0.036 0.000 2.015 153 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 153 A C 1.453 179.016 177.584 -0.034 0.000 1.163 153 A CA 1.108 53.123 52.037 -0.037 0.000 0.646 153 A CB -0.089 18.899 19.000 -0.019 0.000 0.806 153 A HN 0.372 nan 8.150 nan 0.000 0.448 154 K N -0.865 119.522 120.400 -0.023 0.000 2.498 154 K HA 0.209 4.528 4.320 -0.000 0.000 0.207 154 K C -0.138 176.451 176.600 -0.019 0.000 1.033 154 K CA -0.283 55.993 56.287 -0.018 0.000 1.138 154 K CB -0.629 31.866 32.500 -0.007 0.000 0.860 154 K HN 0.280 nan 8.250 nan 0.000 0.490 155 C N 4.603 123.881 119.300 -0.038 0.000 2.629 155 C HA 0.150 4.610 4.460 -0.000 0.000 0.410 155 C C -0.794 174.170 174.990 -0.044 0.000 1.339 155 C CA -1.524 57.477 59.018 -0.029 0.000 1.810 155 C CB 0.333 28.040 27.740 -0.054 0.000 2.549 155 C HN 0.407 nan 8.230 nan 0.000 0.589 156 P HA -0.030 nan 4.420 nan 0.000 0.241 156 P C 1.163 178.428 177.300 -0.059 0.000 1.191 156 P CA 0.977 64.053 63.100 -0.039 0.000 0.771 156 P CB 0.247 31.929 31.700 -0.030 0.000 0.929 157 V N -0.121 119.746 119.914 -0.079 0.000 2.492 157 V HA -0.100 4.020 4.120 -0.000 0.000 0.241 157 V C 2.523 178.581 176.094 -0.060 0.000 1.041 157 V CA 0.721 62.953 62.300 -0.113 0.000 1.057 157 V CB -1.025 30.669 31.823 -0.214 0.000 0.711 157 V HN -0.007 nan 8.190 nan 0.000 0.468 158 L N 1.086 122.249 121.223 -0.100 0.000 2.043 158 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 158 L C 2.160 178.989 176.870 -0.067 0.000 1.075 158 L CA 1.883 56.636 54.840 -0.144 0.000 0.752 158 L CB -1.179 40.634 42.059 -0.410 0.000 0.891 158 L HN 0.348 nan 8.230 nan 0.000 0.432 159 N N -0.698 117.964 118.700 -0.064 0.000 2.443 159 N HA -0.121 4.619 4.740 -0.000 0.000 0.184 159 N C 1.778 177.283 175.510 -0.008 0.000 1.037 159 N CA 0.746 53.775 53.050 -0.034 0.000 0.896 159 N CB -0.093 38.373 38.487 -0.034 0.000 0.959 159 N HN 0.407 nan 8.380 nan 0.000 0.442 160 L N 0.512 121.739 121.223 0.007 0.000 2.376 160 L HA 0.072 4.412 4.340 -0.000 0.000 0.219 160 L C 0.612 177.516 176.870 0.058 0.000 1.133 160 L CA 0.357 55.216 54.840 0.032 0.000 0.816 160 L CB -0.039 42.042 42.059 0.038 0.000 0.933 160 L HN 0.017 nan 8.230 nan 0.000 0.449 161 I N 0.385 120.994 120.570 0.064 0.000 2.363 161 I HA -0.055 4.115 4.170 -0.000 0.000 0.292 161 I C 1.467 177.601 176.117 0.028 0.000 1.075 161 I CA 0.105 61.445 61.300 0.066 0.000 1.333 161 I CB 1.055 39.098 38.000 0.071 0.000 1.415 161 I HN 0.161 nan 8.210 nan 0.000 0.502 162 E N 4.230 124.445 120.200 0.025 0.000 2.049 162 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 162 E C 0.405 177.007 176.600 0.003 0.000 1.007 162 E CA 1.206 57.614 56.400 0.012 0.000 0.809 162 E CB 0.287 29.995 29.700 0.014 0.000 0.749 162 E HN 0.530 nan 8.360 nan 0.000 0.450 163 Q N -0.105 119.695 119.800 -0.001 0.000 2.279 163 Q HA 0.100 4.440 4.340 -0.000 0.000 0.256 163 Q C -1.818 174.175 176.000 -0.011 0.000 0.937 163 Q CA -1.793 54.005 55.803 -0.007 0.000 0.933 163 Q CB 1.129 29.861 28.738 -0.010 0.000 1.189 163 Q HN 0.106 nan 8.270 nan 0.000 0.417 164 P HA -0.166 nan 4.420 nan 0.000 0.216 164 P C 0.784 178.073 177.300 -0.018 0.000 1.150 164 P CA 1.293 64.383 63.100 -0.017 0.000 0.837 164 P CB 0.523 32.214 31.700 -0.014 0.000 0.786 165 Q N -0.597 119.192 119.800 -0.018 0.000 2.181 165 Q HA -0.121 4.218 4.340 -0.000 0.000 0.205 165 Q C 2.206 178.191 176.000 -0.026 0.000 0.980 165 Q CA 1.417 57.208 55.803 -0.020 0.000 0.862 165 Q CB -0.681 28.045 28.738 -0.021 0.000 0.905 165 Q HN 0.305 nan 8.270 nan 0.000 0.429 166 R N -0.066 120.417 120.500 -0.029 0.000 2.148 166 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 166 R C 2.063 178.342 176.300 -0.037 0.000 1.088 166 R CA 0.705 56.781 56.100 -0.041 0.000 0.985 166 R CB -0.067 30.206 30.300 -0.044 0.000 0.880 166 R HN 0.239 nan 8.270 nan 0.000 0.451 167 R N 0.781 121.265 120.500 -0.026 0.000 2.115 167 R HA -0.119 4.221 4.340 -0.000 0.000 0.230 167 R C 1.752 178.042 176.300 -0.017 0.000 1.111 167 R CA 1.174 57.256 56.100 -0.029 0.000 0.976 167 R CB -0.081 30.189 30.300 -0.050 0.000 0.870 167 R HN 0.305 nan 8.270 nan 0.000 0.445 168 E N -0.154 120.040 120.200 -0.010 0.000 2.268 168 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 168 E C 1.675 178.295 176.600 0.032 0.000 0.995 168 E CA 1.469 57.876 56.400 0.011 0.000 0.836 168 E CB 0.109 29.812 29.700 0.004 0.000 0.763 168 E HN 0.413 nan 8.360 nan 0.000 0.491 169 T N -1.467 113.092 114.554 0.008 0.000 3.113 169 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 169 T C 1.445 176.212 174.700 0.112 0.000 1.143 169 T CA 0.442 62.542 62.100 0.001 0.000 1.090 169 T CB 0.009 68.830 68.868 -0.078 0.000 0.922 169 T HN 0.090 nan 8.240 nan 0.000 0.521 170 L N 0.006 121.336 121.223 0.179 0.000 2.667 170 L HA 0.498 4.838 4.340 -0.000 0.000 0.232 170 L C 0.176 177.256 176.870 0.349 0.000 1.138 170 L CA -0.147 54.909 54.840 0.359 0.000 0.921 170 L CB 0.141 42.363 42.059 0.271 0.000 1.180 170 L HN 0.280 nan 8.230 nan 0.000 0.487 171 I N 0.789 121.518 120.570 0.265 0.000 2.330 171 I HA 0.299 4.469 4.170 -0.000 0.000 0.289 171 I C 0.543 176.800 176.117 0.234 0.000 1.001 171 I CA -0.228 61.187 61.300 0.190 0.000 1.193 171 I CB 1.599 39.672 38.000 0.121 0.000 1.345 171 I HN -0.024 nan 8.210 nan 0.000 0.461 172 A N 5.395 128.308 122.820 0.155 0.000 2.354 172 A HA 0.689 5.009 4.320 -0.000 0.000 0.269 172 A C 0.225 177.984 177.584 0.292 0.000 1.109 172 A CA -0.529 51.650 52.037 0.237 0.000 0.800 172 A CB 0.401 19.399 19.000 -0.004 0.000 1.045 172 A HN 0.678 nan 8.150 nan 0.000 0.489 173 K N 2.557 123.133 120.400 0.293 0.000 2.264 173 K HA 0.426 4.746 4.320 -0.000 0.000 0.277 173 K C 0.201 176.958 176.600 0.261 0.000 1.067 173 K CA -0.545 55.888 56.287 0.243 0.000 0.900 173 K CB 0.301 32.879 32.500 0.129 0.000 1.124 173 K HN 0.904 nan 8.250 nan 0.000 0.469 174 R N 1.490 122.135 120.500 0.240 0.000 2.537 174 R HA 0.212 4.552 4.340 -0.000 0.000 0.281 174 R C 0.252 176.466 176.300 -0.143 0.000 0.988 174 R CA 0.914 56.906 56.100 -0.181 0.000 1.077 174 R CB -0.514 29.691 30.300 -0.159 0.000 0.932 174 R HN 0.994 nan 8.270 nan 0.000 0.409 175 C N 0.917 120.083 119.300 -0.224 0.000 3.311 175 C HA 0.669 5.129 4.460 -0.000 0.000 0.366 175 C C -1.411 173.491 174.990 -0.147 0.000 1.694 175 C CA -1.021 57.920 59.018 -0.128 0.000 1.244 175 C CB 1.787 29.486 27.740 -0.068 0.000 2.038 175 C HN 0.825 nan 8.230 nan 0.000 0.436 176 E N 0.176 120.323 120.200 -0.089 0.000 2.274 176 E HA 0.595 4.945 4.350 -0.000 0.000 0.269 176 E C -1.724 174.851 176.600 -0.042 0.000 0.891 176 E CA -0.424 55.935 56.400 -0.069 0.000 0.784 176 E CB 2.370 32.037 29.700 -0.054 0.000 1.225 176 E HN 0.504 nan 8.360 nan 0.000 0.412 177 V N 3.226 123.123 119.914 -0.029 0.000 2.444 177 V HA 0.127 4.247 4.120 -0.000 0.000 0.294 177 V C -0.246 175.851 176.094 0.004 0.000 1.022 177 V CA -0.715 61.579 62.300 -0.011 0.000 0.850 177 V CB 1.516 33.333 31.823 -0.009 0.000 0.992 177 V HN 0.793 nan 8.190 nan 0.000 0.426 178 D N 4.483 124.888 120.400 0.007 0.000 2.704 178 D HA -0.203 4.437 4.640 -0.000 0.000 0.232 178 D C 1.315 177.621 176.300 0.010 0.000 1.183 178 D CA 1.231 55.239 54.000 0.013 0.000 0.647 178 D CB -0.660 40.155 40.800 0.025 0.000 1.013 178 D HN 1.356 nan 8.370 nan 0.000 0.415 179 G N 0.505 109.305 108.800 -0.001 0.000 2.296 179 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.282 179 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.282 179 G C 0.291 175.190 174.900 -0.003 0.000 1.014 179 G CA 1.293 46.390 45.100 -0.005 0.000 0.812 179 G HN 0.676 nan 8.290 nan 0.000 0.508 180 K N 0.129 120.530 120.400 0.002 0.000 2.259 180 K HA 0.575 4.894 4.320 -0.000 0.000 0.252 180 K C 0.407 176.999 176.600 -0.014 0.000 0.936 180 K CA -0.509 55.786 56.287 0.014 0.000 0.810 180 K CB 0.983 33.511 32.500 0.047 0.000 1.143 180 K HN -0.037 nan 8.250 nan 0.000 0.427 181 T N 2.584 117.126 114.554 -0.020 0.000 2.758 181 T HA 0.238 4.587 4.350 -0.000 0.000 0.281 181 T C -0.380 174.258 174.700 -0.104 0.000 0.963 181 T CA 0.210 62.259 62.100 -0.086 0.000 1.201 181 T CB 0.157 68.994 68.868 -0.051 0.000 0.906 181 T HN 0.612 nan 8.240 nan 0.000 0.528 182 A N 3.923 126.618 122.820 -0.209 0.000 2.423 182 A HA 0.825 5.145 4.320 -0.000 0.000 0.304 182 A C -1.534 175.885 177.584 -0.275 0.000 1.104 182 A CA -0.849 51.117 52.037 -0.118 0.000 0.757 182 A CB 1.365 20.327 19.000 -0.063 0.000 1.313 182 A HN 0.746 nan 8.150 nan 0.000 0.423 183 Y N -0.170 120.163 120.300 0.056 0.000 2.457 183 Y HA 0.602 5.152 4.550 -0.000 0.000 0.343 183 Y C 0.244 176.158 175.900 0.023 0.000 0.994 183 Y CA -0.479 57.669 58.100 0.080 0.000 1.031 183 Y CB 2.114 40.670 38.460 0.159 0.000 1.246 183 Y HN 0.792 nan 8.280 nan 0.000 0.449 184 R N 2.708 123.322 120.500 0.190 0.000 2.407 184 R HA 0.552 4.892 4.340 -0.000 0.000 0.303 184 R C -1.960 174.464 176.300 0.205 0.000 0.981 184 R CA -0.573 55.577 56.100 0.083 0.000 0.905 184 R CB 0.735 31.052 30.300 0.029 0.000 1.099 184 R HN 0.655 nan 8.270 nan 0.000 0.459 185 F N 4.529 124.461 119.950 -0.031 0.000 2.902 185 F HA 0.329 4.856 4.527 -0.000 0.000 0.368 185 F C -1.287 174.582 175.800 0.114 0.000 1.202 185 F CA -0.908 57.133 58.000 0.069 0.000 1.109 185 F CB 0.893 39.975 39.000 0.136 0.000 1.418 185 F HN 0.492 nan 8.300 nan 0.000 0.527 186 D N 5.588 125.824 120.400 -0.273 0.000 2.253 186 D HA 0.443 5.083 4.640 -0.000 0.000 0.249 186 D C -0.180 175.876 176.300 -0.406 0.000 1.049 186 D CA 0.145 54.032 54.000 -0.189 0.000 0.929 186 D CB 2.400 43.206 40.800 0.011 0.000 1.176 186 D HN 0.420 nan 8.370 nan 0.000 0.437 187 I N 1.734 122.220 120.570 -0.140 0.000 2.389 187 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 187 I C 0.231 176.402 176.117 0.091 0.000 0.999 187 I CA -0.599 60.645 61.300 -0.095 0.000 1.129 187 I CB 1.293 39.312 38.000 0.031 0.000 1.288 187 I HN -0.062 nan 8.210 nan 0.000 0.444 188 R N 6.410 126.943 120.500 0.055 0.000 2.265 188 R HA 0.465 4.805 4.340 -0.000 0.000 0.328 188 R C 0.652 177.045 176.300 0.156 0.000 0.969 188 R CA -0.488 55.678 56.100 0.110 0.000 0.832 188 R CB 1.731 32.039 30.300 0.014 0.000 1.139 188 R HN 0.682 nan 8.270 nan 0.000 0.457 189 I N 0.833 121.518 120.570 0.191 0.000 2.353 189 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 189 I C 0.974 177.193 176.117 0.170 0.000 1.119 189 I CA 1.263 62.693 61.300 0.216 0.000 1.417 189 I CB 0.150 38.198 38.000 0.081 0.000 1.078 189 I HN 0.481 nan 8.210 nan 0.000 0.421 190 Q N -0.052 119.808 119.800 0.100 0.000 2.340 190 Q HA 0.464 4.803 4.340 -0.000 0.000 0.276 190 Q C -0.364 175.651 176.000 0.026 0.000 1.048 190 Q CA 0.146 55.985 55.803 0.060 0.000 0.832 190 Q CB 2.236 30.996 28.738 0.037 0.000 1.373 190 Q HN 0.310 nan 8.270 nan 0.000 0.409 191 G N 2.456 111.263 108.800 0.011 0.000 2.484 191 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.225 191 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.225 191 G C -0.775 174.111 174.900 -0.025 0.000 1.250 191 G CA -0.160 44.934 45.100 -0.011 0.000 0.926 191 G HN 0.695 nan 8.290 nan 0.000 0.581 192 E N 1.570 121.747 120.200 -0.039 0.000 2.480 192 E HA 0.361 4.711 4.350 -0.000 0.000 0.258 192 E C 1.321 177.884 176.600 -0.062 0.000 0.984 192 E CA 1.382 57.752 56.400 -0.050 0.000 0.930 192 E CB -0.264 29.401 29.700 -0.059 0.000 0.936 192 E HN 2.267 nan 8.360 nan 0.000 0.466 193 G N 3.924 112.688 108.800 -0.060 0.000 2.176 193 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.252 193 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.252 193 G C 0.084 174.940 174.900 -0.074 0.000 1.024 193 G CA 0.448 45.505 45.100 -0.071 0.000 0.755 193 G HN 0.658 nan 8.290 nan 0.000 0.507 194 E N 1.322 121.487 120.200 -0.058 0.000 2.406 194 E HA 0.287 4.637 4.350 -0.000 0.000 0.258 194 E C 0.909 177.422 176.600 -0.143 0.000 1.043 194 E CA 0.234 56.605 56.400 -0.049 0.000 0.929 194 E CB 0.166 29.861 29.700 -0.009 0.000 0.969 194 E HN 0.303 nan 8.360 nan 0.000 0.462 195 T N 2.924 117.341 114.554 -0.229 0.000 2.946 195 T HA -0.006 4.344 4.350 -0.000 0.000 0.312 195 T C 0.134 174.372 174.700 -0.771 0.000 1.066 195 T CA -0.528 61.287 62.100 -0.475 0.000 1.138 195 T CB 0.737 69.242 68.868 -0.605 0.000 1.014 195 T HN 0.246 nan 8.240 nan 0.000 0.544 196 V N 3.847 123.394 119.914 -0.612 0.000 2.572 196 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 196 V C -0.204 175.265 176.094 -1.043 0.000 1.039 196 V CA 0.109 62.026 62.300 -0.637 0.000 1.055 196 V CB -0.371 31.195 31.823 -0.428 0.000 0.969 196 V HN 0.612 nan 8.190 nan 0.000 0.482 197 F N 4.246 123.962 119.950 -0.390 0.000 2.522 197 F HA 0.715 5.242 4.527 -0.000 0.000 0.324 197 F C -0.156 175.366 175.800 -0.463 0.000 1.077 197 F CA -0.905 56.855 58.000 -0.401 0.000 0.944 197 F CB 1.455 40.349 39.000 -0.176 0.000 1.175 197 F HN 0.252 nan 8.300 nan 0.000 0.468 198 F N 0.455 120.610 119.950 0.341 0.000 2.509 198 F HA 0.499 5.025 4.527 -0.001 0.000 0.334 198 F C -0.119 175.762 175.800 0.136 0.000 1.060 198 F CA -0.984 57.168 58.000 0.253 0.000 0.997 198 F CB 1.025 40.247 39.000 0.370 0.000 1.271 198 F HN 0.271 nan 8.300 nan 0.000 0.488 199 D N 0.237 120.836 120.400 0.333 0.000 2.738 199 D HA 0.607 5.247 4.640 -0.000 0.000 0.237 199 D C -1.227 175.152 176.300 0.133 0.000 1.123 199 D CA -0.233 53.798 54.000 0.053 0.000 0.856 199 D CB 1.491 42.323 40.800 0.053 0.000 1.552 199 D HN 0.295 nan 8.370 nan 0.000 0.480 200 F N 0.000 119.950 119.950 -0.000 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.973 58.000 -0.046 0.000 1.383 200 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574