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 3pcn_1_A 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 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.251 121.823 120.570 0.003 0.000 2.474 2 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 2 I C 0.193 176.312 176.117 0.002 0.000 1.048 2 I CA 0.018 61.319 61.300 0.002 0.000 1.383 2 I CB 0.554 38.556 38.000 0.003 0.000 1.412 2 I HN 0.290 nan 8.210 nan 0.000 0.531 3 E N 5.672 125.873 120.200 0.002 0.000 2.224 3 E HA 0.425 4.775 4.350 -0.000 0.000 0.265 3 E C -0.727 175.874 176.600 0.002 0.000 0.878 3 E CA -0.871 55.530 56.400 0.002 0.000 0.759 3 E CB 2.700 32.401 29.700 0.001 0.000 1.164 3 E HN 0.199 nan 8.360 nan 0.000 0.414 4 L N 1.347 122.571 121.223 0.002 0.000 2.569 4 L HA 0.397 4.737 4.340 -0.000 0.000 0.247 4 L C 0.455 177.326 176.870 0.001 0.000 1.135 4 L CA -0.651 54.190 54.840 0.002 0.000 0.812 4 L CB 0.191 42.251 42.059 0.003 0.000 1.431 4 L HN 0.456 nan 8.230 nan 0.000 0.499 5 L N 2.295 123.519 121.223 0.001 0.000 2.456 5 L HA 0.210 4.549 4.340 -0.000 0.000 0.272 5 L C -1.798 175.073 176.870 0.001 0.000 1.189 5 L CA -1.618 53.222 54.840 0.000 0.000 0.846 5 L CB 0.029 42.088 42.059 -0.000 0.000 1.111 5 L HN 0.484 nan 8.230 nan 0.000 0.475 6 P HA 0.101 nan 4.420 nan 0.000 0.275 6 P C -0.613 176.689 177.300 0.002 0.000 1.227 6 P CA -0.464 62.637 63.100 0.001 0.000 0.781 6 P CB 0.777 32.477 31.700 0.000 0.000 0.906 7 E N 1.326 121.528 120.200 0.004 0.000 2.398 7 E HA 0.077 4.427 4.350 -0.000 0.000 0.263 7 E C -0.447 176.158 176.600 0.007 0.000 1.046 7 E CA -0.303 56.101 56.400 0.007 0.000 0.908 7 E CB 0.404 30.110 29.700 0.010 0.000 0.963 7 E HN 0.341 nan 8.360 nan 0.000 0.431 8 T N 5.734 120.293 114.554 0.009 0.000 2.902 8 T HA 0.106 4.456 4.350 -0.000 0.000 0.301 8 T C -2.187 172.521 174.700 0.013 0.000 1.012 8 T CA -0.866 61.239 62.100 0.008 0.000 1.151 8 T CB 0.441 69.313 68.868 0.007 0.000 0.946 8 T HN 0.409 nan 8.240 nan 0.000 0.542 9 P HA 0.221 nan 4.420 nan 0.000 0.271 9 P C -0.286 177.027 177.300 0.020 0.000 1.216 9 P CA -0.387 62.719 63.100 0.010 0.000 0.776 9 P CB 0.558 32.260 31.700 0.004 0.000 0.881 10 S N 2.033 117.750 115.700 0.027 0.000 2.617 10 S HA 0.269 4.739 4.470 -0.000 0.000 0.269 10 S C -0.577 174.044 174.600 0.035 0.000 1.292 10 S CA -0.391 57.840 58.200 0.051 0.000 1.010 10 S CB -0.010 63.230 63.200 0.066 0.000 0.944 10 S HN 0.301 nan 8.310 nan 0.000 0.536 11 Q N 1.310 121.138 119.800 0.047 0.000 2.416 11 Q HA 0.268 4.608 4.340 -0.000 0.000 0.281 11 Q C -0.406 175.623 176.000 0.049 0.000 1.067 11 Q CA -0.623 55.198 55.803 0.030 0.000 0.809 11 Q CB 1.584 30.330 28.738 0.014 0.000 1.418 11 Q HN 0.796 nan 8.270 nan 0.000 0.411 12 T N 0.043 114.615 114.554 0.030 0.000 2.908 12 T HA 0.118 4.468 4.350 -0.000 0.000 0.325 12 T C 1.123 175.843 174.700 0.034 0.000 1.092 12 T CA 0.862 62.984 62.100 0.038 0.000 1.125 12 T CB 0.464 69.335 68.868 0.005 0.000 1.016 12 T HN 0.644 nan 8.240 nan 0.000 0.550 13 A N 3.162 126.015 122.820 0.055 0.000 2.067 13 A HA 0.506 4.826 4.320 -0.000 0.000 0.217 13 A C 1.440 178.986 177.584 -0.063 0.000 1.156 13 A CA 0.968 52.996 52.037 -0.015 0.000 0.683 13 A CB -1.283 17.703 19.000 -0.023 0.000 0.808 13 A HN 1.975 nan 8.150 nan 0.000 0.455 14 G N -1.078 107.688 108.800 -0.057 0.000 2.829 14 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.628 14 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.628 14 G C -1.333 173.460 174.900 -0.178 0.000 1.412 14 G CA -0.182 44.848 45.100 -0.117 0.000 0.864 14 G HN 0.180 nan 8.290 nan 0.000 0.544 15 P HA -0.005 nan 4.420 nan 0.000 0.226 15 P C 0.672 177.775 177.300 -0.328 0.000 1.153 15 P CA 1.421 64.283 63.100 -0.397 0.000 0.777 15 P CB -0.001 31.315 31.700 -0.640 0.000 0.794 16 Y N -1.286 119.001 120.300 -0.021 0.000 2.571 16 Y HA 0.149 4.699 4.550 -0.001 0.000 0.275 16 Y C 2.252 178.098 175.900 -0.090 0.000 1.179 16 Y CA -1.070 57.025 58.100 -0.009 0.000 1.242 16 Y CB -1.240 37.213 38.460 -0.013 0.000 1.126 16 Y HN -0.227 nan 8.280 nan 0.000 0.524 17 V N 0.285 120.119 119.914 -0.133 0.000 2.439 17 V HA -0.381 3.738 4.120 -0.000 0.000 0.253 17 V C 1.854 177.749 176.094 -0.332 0.000 1.074 17 V CA 2.414 64.526 62.300 -0.313 0.000 1.076 17 V CB -0.261 31.298 31.823 -0.440 0.000 0.664 17 V HN 0.552 nan 8.190 nan 0.000 0.461 18 H N 0.439 119.530 119.070 0.035 0.000 2.352 18 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 18 H C 2.279 177.608 175.328 0.000 0.000 1.097 18 H CA 2.264 58.346 56.048 0.056 0.000 1.311 18 H CB -0.422 29.467 29.762 0.213 0.000 1.377 18 H HN 0.640 nan 8.280 nan 0.000 0.504 19 I N -0.957 119.686 120.570 0.121 0.000 2.423 19 I HA -0.113 4.056 4.170 -0.000 0.000 0.254 19 I C 2.186 178.290 176.117 -0.022 0.000 1.151 19 I CA 1.962 63.288 61.300 0.042 0.000 1.421 19 I CB -0.406 37.610 38.000 0.028 0.000 1.079 19 I HN 0.251 nan 8.210 nan 0.000 0.431 20 G N 1.408 110.167 108.800 -0.069 0.000 2.490 20 G HA2 0.191 4.150 3.960 -0.000 0.000 0.211 20 G HA3 0.191 4.150 3.960 -0.000 0.000 0.211 20 G C 1.535 176.355 174.900 -0.134 0.000 1.159 20 G CA 0.156 45.191 45.100 -0.108 0.000 0.819 20 G HN 0.398 nan 8.290 nan 0.000 0.539 21 L N -0.231 120.868 121.223 -0.207 0.000 2.731 21 L HA 0.492 4.832 4.340 -0.000 0.000 0.240 21 L C 0.956 177.841 176.870 0.024 0.000 1.120 21 L CA 0.272 54.992 54.840 -0.201 0.000 0.913 21 L CB 0.795 42.422 42.059 -0.721 0.000 1.213 21 L HN 0.227 nan 8.230 nan 0.000 0.515 22 A N -0.161 122.667 122.820 0.014 0.000 3.474 22 A HA 0.382 4.702 4.320 -0.000 0.000 0.251 22 A C 0.560 178.071 177.584 -0.121 0.000 1.062 22 A CA -0.350 51.658 52.037 -0.049 0.000 0.945 22 A CB 0.104 19.309 19.000 0.342 0.000 1.296 22 A HN 0.044 nan 8.150 nan 0.000 0.592 23 L N 0.382 121.513 121.223 -0.153 0.000 2.010 23 L HA -0.262 4.078 4.340 -0.000 0.000 0.219 23 L C 2.398 179.189 176.870 -0.133 0.000 1.077 23 L CA 2.666 57.439 54.840 -0.111 0.000 0.773 23 L CB -0.621 41.381 42.059 -0.096 0.000 0.892 23 L HN 0.794 nan 8.230 nan 0.000 0.436 24 E N -0.944 119.108 120.200 -0.246 0.000 2.049 24 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 24 E C 2.237 178.736 176.600 -0.169 0.000 1.007 24 E CA 1.334 57.598 56.400 -0.226 0.000 0.809 24 E CB -0.178 29.306 29.700 -0.360 0.000 0.749 24 E HN 0.495 nan 8.360 nan 0.000 0.450 25 A N 0.923 123.610 122.820 -0.222 0.000 1.908 25 A HA -0.163 4.156 4.320 -0.000 0.000 0.218 25 A C 2.319 179.842 177.584 -0.101 0.000 1.181 25 A CA 1.881 53.771 52.037 -0.245 0.000 0.627 25 A CB -0.738 18.072 19.000 -0.316 0.000 0.818 25 A HN 0.387 nan 8.150 nan 0.000 0.445 26 A N -1.688 121.161 122.820 0.049 0.000 2.172 26 A HA 0.347 4.666 4.320 -0.000 0.000 0.216 26 A C 1.853 179.510 177.584 0.122 0.000 1.154 26 A CA 1.408 53.559 52.037 0.191 0.000 0.701 26 A CB -1.103 17.994 19.000 0.162 0.000 0.789 26 A HN 2.055 nan 8.150 nan 0.000 0.465 27 G N -0.882 107.948 108.800 0.050 0.000 2.212 27 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.255 27 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.255 27 G C -0.410 174.494 174.900 0.006 0.000 1.062 27 G CA 0.174 45.293 45.100 0.030 0.000 0.815 27 G HN 0.504 nan 8.290 nan 0.000 0.497 28 N N 0.200 118.893 118.700 -0.011 0.000 2.328 28 N HA 0.658 5.398 4.740 -0.000 0.000 0.299 28 N C -2.639 172.850 175.510 -0.036 0.000 1.179 28 N CA -1.673 51.365 53.050 -0.021 0.000 0.793 28 N CB 1.806 40.282 38.487 -0.018 0.000 1.366 28 N HN 0.011 nan 8.380 nan 0.000 0.493 29 P HA 0.082 nan 4.420 nan 0.000 0.268 29 P C -0.032 177.243 177.300 -0.042 0.000 1.204 29 P CA -0.073 63.007 63.100 -0.033 0.000 0.768 29 P CB 0.092 31.778 31.700 -0.024 0.000 0.842 30 T N 0.936 115.461 114.554 -0.048 0.000 2.897 30 T HA 0.543 4.893 4.350 -0.000 0.000 0.278 30 T C 0.430 175.113 174.700 -0.030 0.000 0.981 30 T CA -0.855 61.213 62.100 -0.054 0.000 0.973 30 T CB 1.153 69.975 68.868 -0.077 0.000 1.092 30 T HN 0.231 nan 8.240 nan 0.000 0.543 31 R N 0.011 120.498 120.500 -0.022 0.000 2.549 31 R HA 0.340 4.680 4.340 -0.000 0.000 0.259 31 R C 0.995 177.298 176.300 0.006 0.000 1.095 31 R CA -0.868 55.228 56.100 -0.006 0.000 1.148 31 R CB 0.296 30.595 30.300 -0.001 0.000 1.181 31 R HN 0.644 nan 8.270 nan 0.000 0.571 32 D N 0.950 121.359 120.400 0.014 0.000 2.116 32 D HA -0.140 4.500 4.640 -0.000 0.000 0.193 32 D C -0.074 176.249 176.300 0.039 0.000 0.998 32 D CA 1.732 55.746 54.000 0.023 0.000 0.836 32 D CB 0.308 41.122 40.800 0.023 0.000 0.951 32 D HN 0.349 nan 8.370 nan 0.000 0.449 33 Q N 0.487 120.317 119.800 0.050 0.000 2.325 33 Q HA 0.326 4.666 4.340 -0.000 0.000 0.270 33 Q C -0.699 175.357 176.000 0.093 0.000 1.020 33 Q CA -0.538 55.315 55.803 0.084 0.000 0.785 33 Q CB 2.444 31.242 28.738 0.099 0.000 1.259 33 Q HN -0.021 nan 8.270 nan 0.000 0.452 34 E N 2.304 122.577 120.200 0.123 0.000 2.312 34 E HA 0.453 4.803 4.350 -0.000 0.000 0.267 34 E C -0.648 176.101 176.600 0.249 0.000 0.894 34 E CA -0.816 55.665 56.400 0.135 0.000 0.773 34 E CB 2.371 32.111 29.700 0.066 0.000 1.241 34 E HN 0.540 nan 8.360 nan 0.000 0.432 35 I N 2.035 122.763 120.570 0.264 0.000 2.291 35 I HA 0.258 4.427 4.170 -0.000 0.000 0.292 35 I C 0.264 176.687 176.117 0.508 0.000 1.064 35 I CA -0.289 61.214 61.300 0.338 0.000 1.269 35 I CB 0.640 38.755 38.000 0.191 0.000 1.418 35 I HN 0.249 nan 8.210 nan 0.000 0.485 36 W N 5.836 127.232 121.300 0.161 0.000 3.810 36 W HA 0.197 4.856 4.660 -0.001 0.000 0.395 36 W C 0.490 177.059 176.519 0.082 0.000 1.216 36 W CA -0.570 56.843 57.345 0.113 0.000 0.895 36 W CB 1.295 30.823 29.460 0.114 0.000 2.031 36 W HN 0.511 nan 8.180 nan 0.000 0.639 37 N N 1.715 120.118 118.700 -0.495 0.000 2.322 37 N HA 0.033 4.773 4.740 -0.000 0.000 0.216 37 N C -0.393 175.105 175.510 -0.021 0.000 1.144 37 N CA 0.106 52.913 53.050 -0.404 0.000 0.830 37 N CB -0.098 37.991 38.487 -0.663 0.000 1.034 37 N HN 0.199 nan 8.380 nan 0.000 0.484 38 R N 0.404 120.954 120.500 0.082 0.000 2.402 38 R HA 0.309 4.649 4.340 -0.000 0.000 0.290 38 R C 0.191 176.529 176.300 0.064 0.000 1.321 38 R CA -0.429 55.754 56.100 0.139 0.000 1.283 38 R CB 0.257 30.636 30.300 0.131 0.000 1.111 38 R HN -0.016 nan 8.270 nan 0.000 0.578 39 L N 1.463 122.696 121.223 0.016 0.000 2.156 39 L HA 0.184 4.524 4.340 -0.000 0.000 0.208 39 L C 0.809 177.604 176.870 -0.126 0.000 1.095 39 L CA 1.249 56.006 54.840 -0.137 0.000 0.770 39 L CB -0.116 41.825 42.059 -0.196 0.000 0.914 39 L HN 0.491 nan 8.230 nan 0.000 0.439 40 A N -0.964 121.909 122.820 0.089 0.000 2.365 40 A HA 0.584 4.904 4.320 -0.000 0.000 0.318 40 A C -0.261 177.428 177.584 0.174 0.000 1.091 40 A CA -0.679 51.473 52.037 0.191 0.000 0.763 40 A CB 0.866 19.987 19.000 0.202 0.000 1.248 40 A HN 0.026 nan 8.150 nan 0.000 0.442 41 K N 2.145 122.649 120.400 0.175 0.000 2.118 41 K HA 0.338 4.658 4.320 -0.000 0.000 0.264 41 K C -1.865 174.879 176.600 0.240 0.000 1.000 41 K CA -1.802 54.575 56.287 0.151 0.000 0.929 41 K CB 1.008 33.565 32.500 0.095 0.000 1.021 41 K HN 0.299 nan 8.250 nan 0.000 0.463 42 P HA -0.244 nan 4.420 nan 0.000 0.217 42 P C 0.292 177.583 177.300 -0.015 0.000 1.148 42 P CA 1.429 64.541 63.100 0.020 0.000 0.834 42 P CB 0.081 31.765 31.700 -0.028 0.000 0.783 43 D N -1.484 118.952 120.400 0.060 0.000 2.325 43 D HA 0.075 4.715 4.640 -0.000 0.000 0.234 43 D C 0.124 176.489 176.300 0.108 0.000 1.122 43 D CA -0.221 53.809 54.000 0.050 0.000 0.850 43 D CB -0.038 40.782 40.800 0.034 0.000 0.921 43 D HN 0.018 nan 8.370 nan 0.000 0.513 44 A N 2.071 125.028 122.820 0.228 0.000 2.301 44 A HA 0.481 4.801 4.320 -0.000 0.000 0.298 44 A C -2.337 175.371 177.584 0.207 0.000 1.185 44 A CA -1.382 50.770 52.037 0.192 0.000 0.830 44 A CB 0.606 19.713 19.000 0.178 0.000 1.112 44 A HN 0.083 nan 8.150 nan 0.000 0.508 45 P HA 0.444 nan 4.420 nan 0.000 0.271 45 P C 0.458 177.700 177.300 -0.097 0.000 1.216 45 P CA 1.102 64.196 63.100 -0.009 0.000 0.776 45 P CB 0.860 32.525 31.700 -0.058 0.000 0.881 46 G N 1.242 110.005 108.800 -0.063 0.000 2.423 46 G HA2 -0.082 3.877 3.960 -0.000 0.000 0.684 46 G HA3 -0.082 3.877 3.960 -0.000 0.000 0.684 46 G C -1.273 173.614 174.900 -0.022 0.000 1.309 46 G CA -0.798 44.226 45.100 -0.127 0.000 0.950 46 G HN 0.682 nan 8.290 nan 0.000 0.587 47 E N 0.428 120.588 120.200 -0.066 0.000 2.129 47 E HA 0.285 4.635 4.350 -0.000 0.000 0.283 47 E C 0.188 176.800 176.600 0.019 0.000 1.080 47 E CA -0.552 55.854 56.400 0.011 0.000 0.867 47 E CB 0.013 29.694 29.700 -0.032 0.000 1.056 47 E HN 0.492 nan 8.360 nan 0.000 0.404 48 H N 5.690 124.756 119.070 -0.007 0.000 2.929 48 H HA 0.157 4.713 4.556 -0.000 0.000 0.317 48 H C 0.396 175.761 175.328 0.060 0.000 1.031 48 H CA 0.230 56.299 56.048 0.035 0.000 1.466 48 H CB 0.342 30.131 29.762 0.045 0.000 1.482 48 H HN 0.490 nan 8.280 nan 0.000 0.561 49 I N 0.857 121.520 120.570 0.156 0.000 3.042 49 I HA 0.437 4.606 4.170 -0.000 0.000 0.310 49 I C -1.399 174.824 176.117 0.178 0.000 1.117 49 I CA -1.433 59.974 61.300 0.179 0.000 1.003 49 I CB 2.454 40.613 38.000 0.265 0.000 1.228 49 I HN 0.260 nan 8.210 nan 0.000 0.443 50 L N 4.457 125.773 121.223 0.156 0.000 2.333 50 L HA 0.654 4.993 4.340 -0.000 0.000 0.280 50 L C -1.572 175.368 176.870 0.117 0.000 1.004 50 L CA -0.269 54.618 54.840 0.077 0.000 0.820 50 L CB 1.570 43.657 42.059 0.047 0.000 1.247 50 L HN 0.621 nan 8.230 nan 0.000 0.416 51 L N 6.570 127.843 121.223 0.083 0.000 2.329 51 L HA 0.674 5.013 4.340 -0.000 0.000 0.279 51 L C -0.775 176.042 176.870 -0.089 0.000 1.014 51 L CA -0.843 54.079 54.840 0.136 0.000 0.814 51 L CB 1.750 43.981 42.059 0.287 0.000 1.257 51 L HN 0.614 nan 8.230 nan 0.000 0.424 52 L N 0.728 121.758 121.223 -0.322 0.000 2.469 52 L HA 1.051 5.390 4.340 -0.000 0.000 0.256 52 L C -0.782 175.495 176.870 -0.990 0.000 1.006 52 L CA -0.237 54.153 54.840 -0.749 0.000 0.832 52 L CB 1.588 43.416 42.059 -0.385 0.000 1.421 52 L HN 0.668 nan 8.230 nan 0.000 0.410 53 G N 1.025 108.986 108.800 -1.398 0.000 2.451 53 G HA2 0.501 4.461 3.960 -0.000 0.000 0.292 53 G HA3 0.501 4.461 3.960 -0.000 0.000 0.292 53 G C -2.145 172.348 174.900 -0.679 0.000 1.427 53 G CA -0.556 44.030 45.100 -0.857 0.000 0.792 53 G HN 0.775 nan 8.290 nan 0.000 0.498 54 Q N -1.297 118.383 119.800 -0.199 0.000 2.433 54 Q HA 0.703 5.042 4.340 -0.000 0.000 0.279 54 Q C -1.128 174.869 176.000 -0.004 0.000 1.105 54 Q CA -0.993 54.742 55.803 -0.114 0.000 0.815 54 Q CB 3.305 31.918 28.738 -0.209 0.000 1.403 54 Q HN 0.420 nan 8.270 nan 0.000 0.435 55 V N 1.663 121.514 119.914 -0.106 0.000 2.487 55 V HA 0.466 4.586 4.120 -0.000 0.000 0.298 55 V C -1.403 174.541 176.094 -0.250 0.000 1.028 55 V CA -0.766 61.523 62.300 -0.018 0.000 0.860 55 V CB 0.856 32.743 31.823 0.107 0.000 0.991 55 V HN 0.619 nan 8.190 nan 0.000 0.427 56 Y N 2.315 122.657 120.300 0.070 0.000 2.429 56 Y HA 0.570 5.119 4.550 -0.001 0.000 0.342 56 Y C 0.303 176.233 175.900 0.050 0.000 1.004 56 Y CA -1.097 57.034 58.100 0.052 0.000 1.075 56 Y CB 1.571 40.039 38.460 0.013 0.000 1.214 56 Y HN 0.826 nan 8.280 nan 0.000 0.455 57 D N 0.011 120.525 120.400 0.190 0.000 2.466 57 D HA 0.200 4.840 4.640 -0.000 0.000 0.262 57 D C 1.379 177.734 176.300 0.092 0.000 1.177 57 D CA -0.527 53.545 54.000 0.120 0.000 1.035 57 D CB 0.575 41.441 40.800 0.111 0.000 1.105 57 D HN 0.662 nan 8.370 nan 0.000 0.551 58 G N -0.930 107.903 108.800 0.056 0.000 2.535 58 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 58 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 58 G C 0.905 175.795 174.900 -0.016 0.000 1.122 58 G CA 0.172 45.286 45.100 0.024 0.000 0.769 58 G HN 0.468 nan 8.290 nan 0.000 0.549 59 N N 0.116 118.790 118.700 -0.043 0.000 2.299 59 N HA 0.114 4.853 4.740 -0.000 0.000 0.187 59 N C 1.616 176.906 175.510 -0.366 0.000 1.099 59 N CA 0.828 53.777 53.050 -0.168 0.000 0.867 59 N CB 0.616 39.040 38.487 -0.105 0.000 0.974 59 N HN 0.360 nan 8.380 nan 0.000 0.477 60 G N 0.671 109.354 108.800 -0.195 0.000 2.132 60 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.234 60 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.234 60 G C -0.447 174.476 174.900 0.038 0.000 0.989 60 G CA -0.147 44.890 45.100 -0.105 0.000 0.676 60 G HN 0.520 nan 8.290 nan 0.000 0.522 61 H N -0.647 118.548 119.070 0.209 0.000 2.467 61 H HA 0.600 5.155 4.556 -0.001 0.000 0.331 61 H C 0.964 176.353 175.328 0.101 0.000 1.120 61 H CA -0.956 55.187 56.048 0.160 0.000 1.270 61 H CB 1.199 31.013 29.762 0.086 0.000 1.466 61 H HN 0.176 nan 8.280 nan 0.000 0.504 62 L N 2.709 124.012 121.223 0.133 0.000 2.490 62 L HA 0.013 4.352 4.340 -0.000 0.000 0.274 62 L C -0.321 176.551 176.870 0.004 0.000 1.201 62 L CA -0.238 54.539 54.840 -0.104 0.000 0.869 62 L CB 0.457 42.461 42.059 -0.093 0.000 1.123 62 L HN 0.413 nan 8.230 nan 0.000 0.484 63 V N 5.179 125.078 119.914 -0.024 0.000 2.288 63 V HA 0.206 4.326 4.120 -0.000 0.000 0.266 63 V C 0.930 177.080 176.094 0.094 0.000 1.048 63 V CA -0.358 61.975 62.300 0.054 0.000 0.842 63 V CB 0.685 32.545 31.823 0.061 0.000 1.064 63 V HN 0.712 nan 8.190 nan 0.000 0.472 64 R N 1.995 122.575 120.500 0.133 0.000 2.320 64 R HA 0.074 4.414 4.340 -0.000 0.000 0.211 64 R C 0.317 176.837 176.300 0.366 0.000 0.931 64 R CA 0.427 56.656 56.100 0.215 0.000 1.071 64 R CB 0.127 30.555 30.300 0.214 0.000 1.025 64 R HN 0.843 nan 8.270 nan 0.000 0.495 65 D N -0.849 119.747 120.400 0.326 0.000 2.535 65 D HA -0.009 4.631 4.640 -0.000 0.000 0.229 65 D C -0.209 176.309 176.300 0.363 0.000 1.238 65 D CA -0.417 53.856 54.000 0.456 0.000 0.824 65 D CB 0.087 41.074 40.800 0.312 0.000 1.045 65 D HN -0.081 nan 8.370 nan 0.000 0.500 66 S N -0.003 115.877 115.700 0.300 0.000 2.592 66 S HA 0.505 4.975 4.470 -0.000 0.000 0.271 66 S C -0.345 174.460 174.600 0.342 0.000 1.326 66 S CA -0.872 57.481 58.200 0.255 0.000 1.024 66 S CB 0.847 64.147 63.200 0.166 0.000 0.921 66 S HN 0.275 nan 8.310 nan 0.000 0.527 67 F N 1.718 121.752 119.950 0.140 0.000 2.518 67 F HA 0.705 5.231 4.527 -0.001 0.000 0.323 67 F C -1.858 174.018 175.800 0.127 0.000 1.129 67 F CA -1.230 56.848 58.000 0.130 0.000 0.920 67 F CB 0.901 39.942 39.000 0.069 0.000 1.160 67 F HN 0.469 nan 8.300 nan 0.000 0.440 68 L N 5.061 125.832 121.223 -0.752 0.000 2.354 68 L HA 0.578 4.917 4.340 -0.000 0.000 0.269 68 L C -0.942 175.428 176.870 -0.834 0.000 1.005 68 L CA -0.588 53.858 54.840 -0.657 0.000 0.819 68 L CB 2.195 43.854 42.059 -0.666 0.000 1.311 68 L HN 0.551 nan 8.230 nan 0.000 0.423 69 E N 1.619 121.541 120.200 -0.463 0.000 2.248 69 E HA 0.692 5.041 4.350 -0.000 0.000 0.267 69 E C -1.268 175.197 176.600 -0.224 0.000 0.877 69 E CA -0.897 55.280 56.400 -0.372 0.000 0.759 69 E CB 3.072 32.748 29.700 -0.040 0.000 1.182 69 E HN 0.413 nan 8.360 nan 0.000 0.418 70 V N -0.382 119.336 119.914 -0.326 0.000 2.769 70 V HA 0.660 4.780 4.120 -0.000 0.000 0.312 70 V C -1.107 175.087 176.094 0.167 0.000 1.061 70 V CA -0.806 61.441 62.300 -0.088 0.000 0.931 70 V CB 2.215 33.935 31.823 -0.171 0.000 1.010 70 V HN 0.843 nan 8.190 nan 0.000 0.433 71 W N 5.656 127.004 121.300 0.079 0.000 2.830 71 W HA 0.677 5.337 4.660 0.000 0.000 0.335 71 W C -1.384 175.284 176.519 0.248 0.000 1.043 71 W CA -0.463 57.016 57.345 0.224 0.000 1.239 71 W CB 2.058 31.669 29.460 0.251 0.000 1.378 71 W HN 1.034 nan 8.180 nan 0.000 0.456 72 Q N 3.870 123.626 119.800 -0.074 0.000 2.462 72 Q HA 0.758 5.098 4.340 -0.000 0.000 0.285 72 Q C -1.450 174.249 176.000 -0.502 0.000 1.035 72 Q CA -0.933 54.753 55.803 -0.195 0.000 0.799 72 Q CB 1.990 30.681 28.738 -0.079 0.000 1.452 72 Q HN 0.375 nan 8.270 nan 0.000 0.404 73 A N 1.358 123.648 122.820 -0.883 0.000 2.313 73 A HA 0.453 4.772 4.320 -0.000 0.000 0.261 73 A C -0.287 176.997 177.584 -0.500 0.000 1.090 73 A CA 0.071 51.509 52.037 -0.998 0.000 0.807 73 A CB 0.050 18.445 19.000 -1.010 0.000 1.055 73 A HN 0.886 nan 8.150 nan 0.000 0.492 74 D N 0.000 120.101 120.400 -0.498 0.000 2.398 74 D HA 0.384 5.024 4.640 -0.000 0.000 0.264 74 D C 1.120 177.068 176.300 -0.586 0.000 1.263 74 D CA 0.183 53.699 54.000 -0.808 0.000 1.037 74 D CB 0.174 40.563 40.800 -0.685 0.000 1.101 74 D HN 0.451 nan 8.370 nan 0.000 0.551 75 A N -0.401 122.078 122.820 -0.568 0.000 2.019 75 A HA -0.190 4.129 4.320 -0.000 0.000 0.219 75 A C 1.590 179.005 177.584 -0.281 0.000 1.164 75 A CA 1.150 52.959 52.037 -0.379 0.000 0.644 75 A CB -0.752 18.051 19.000 -0.329 0.000 0.805 75 A HN 0.519 nan 8.150 nan 0.000 0.449 76 N N -0.620 117.920 118.700 -0.267 0.000 2.398 76 N HA 0.152 4.891 4.740 -0.000 0.000 0.188 76 N C 1.011 176.401 175.510 -0.201 0.000 1.122 76 N CA 0.965 53.898 53.050 -0.194 0.000 0.866 76 N CB 0.139 38.534 38.487 -0.153 0.000 0.970 76 N HN 0.620 nan 8.380 nan 0.000 0.462 77 G N 0.903 109.540 108.800 -0.273 0.000 2.212 77 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.255 77 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.255 77 G C -0.273 174.442 174.900 -0.309 0.000 1.062 77 G CA -0.007 44.914 45.100 -0.298 0.000 0.815 77 G HN 0.415 nan 8.290 nan 0.000 0.497 78 E N -0.814 119.187 120.200 -0.333 0.000 2.222 78 E HA 0.601 4.951 4.350 -0.000 0.000 0.267 78 E C -0.681 175.722 176.600 -0.328 0.000 0.884 78 E CA -1.069 55.185 56.400 -0.243 0.000 0.764 78 E CB 1.024 30.648 29.700 -0.126 0.000 1.169 78 E HN 0.202 nan 8.360 nan 0.000 0.413 79 Y N 2.428 122.664 120.300 -0.108 0.000 2.404 79 Y HA 0.127 4.676 4.550 -0.000 0.000 0.344 79 Y C 0.047 175.932 175.900 -0.024 0.000 0.995 79 Y CA -0.394 57.600 58.100 -0.175 0.000 1.201 79 Y CB 0.987 39.355 38.460 -0.153 0.000 1.151 79 Y HN 0.251 nan 8.280 nan 0.000 0.517 80 Q N 4.006 123.882 119.800 0.126 0.000 2.509 80 Q HA 0.086 4.425 4.340 -0.000 0.000 0.230 80 Q C 0.257 176.435 176.000 0.296 0.000 1.089 80 Q CA -0.260 55.653 55.803 0.184 0.000 0.901 80 Q CB 0.831 29.676 28.738 0.179 0.000 1.208 80 Q HN 0.805 nan 8.270 nan 0.000 0.529 81 D N 0.603 121.223 120.400 0.366 0.000 2.249 81 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 81 D C 0.408 176.874 176.300 0.278 0.000 0.962 81 D CA 0.222 54.480 54.000 0.431 0.000 0.860 81 D CB 0.100 41.126 40.800 0.376 0.000 0.955 81 D HN 0.297 nan 8.370 nan 0.000 0.505 82 A N 0.612 123.551 122.820 0.199 0.000 2.785 82 A HA 0.121 4.441 4.320 -0.000 0.000 0.294 82 A C -0.686 176.990 177.584 0.152 0.000 1.597 82 A CA -0.433 51.693 52.037 0.149 0.000 1.283 82 A CB -1.539 17.522 19.000 0.102 0.000 1.088 82 A HN 0.295 nan 8.150 nan 0.000 0.568 83 Y N 3.326 123.678 120.300 0.086 0.000 2.569 83 Y HA 0.241 4.791 4.550 -0.000 0.000 0.332 83 Y C 0.261 176.200 175.900 0.066 0.000 1.120 83 Y CA 0.834 58.985 58.100 0.086 0.000 1.416 83 Y CB 0.206 38.717 38.460 0.085 0.000 1.210 83 Y HN 0.698 nan 8.280 nan 0.000 0.528 84 N N 5.557 124.063 118.700 -0.324 0.000 2.406 84 N HA 0.149 4.889 4.740 -0.000 0.000 0.283 84 N C -0.243 175.101 175.510 -0.277 0.000 1.074 84 N CA -0.520 52.437 53.050 -0.156 0.000 0.916 84 N CB 1.327 39.787 38.487 -0.045 0.000 1.639 84 N HN 0.801 nan 8.380 nan 0.000 0.485 85 L N 1.740 122.892 121.223 -0.118 0.000 2.549 85 L HA 0.040 4.379 4.340 -0.000 0.000 0.229 85 L C 1.451 178.294 176.870 -0.045 0.000 1.158 85 L CA 0.876 55.675 54.840 -0.070 0.000 0.842 85 L CB 0.056 42.142 42.059 0.045 0.000 0.952 85 L HN 0.586 nan 8.230 nan 0.000 0.452 86 E N -0.446 119.729 120.200 -0.041 0.000 2.318 86 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 86 E C 0.283 176.870 176.600 -0.021 0.000 0.998 86 E CA -0.213 56.177 56.400 -0.016 0.000 0.859 86 E CB 0.298 29.997 29.700 -0.002 0.000 0.812 86 E HN 0.448 nan 8.360 nan 0.000 0.492 87 N N 0.431 119.100 118.700 -0.052 0.000 2.416 87 N HA -0.013 4.727 4.740 -0.000 0.000 0.246 87 N C 0.446 175.952 175.510 -0.005 0.000 1.260 87 N CA 0.309 53.340 53.050 -0.031 0.000 0.897 87 N CB 0.854 39.302 38.487 -0.065 0.000 1.110 87 N HN 0.031 nan 8.380 nan 0.000 0.439 88 A N 0.681 123.528 122.820 0.046 0.000 2.016 88 A HA 0.069 4.388 4.320 -0.000 0.000 0.217 88 A C 0.214 177.893 177.584 0.157 0.000 1.162 88 A CA 0.804 52.894 52.037 0.088 0.000 0.662 88 A CB -0.152 18.903 19.000 0.093 0.000 0.812 88 A HN 0.560 nan 8.150 nan 0.000 0.450 89 F N 0.048 119.975 119.950 -0.038 0.000 2.574 89 F HA 0.515 5.041 4.527 -0.000 0.000 0.313 89 F C -1.524 174.242 175.800 -0.057 0.000 1.130 89 F CA -1.281 56.688 58.000 -0.053 0.000 0.936 89 F CB 1.471 40.427 39.000 -0.074 0.000 1.219 89 F HN -0.063 nan 8.300 nan 0.000 0.445 90 N N 3.410 121.545 118.700 -0.941 0.000 2.314 90 N HA 0.198 4.937 4.740 -0.000 0.000 0.294 90 N C -0.040 174.877 175.510 -0.988 0.000 1.029 90 N CA -0.345 52.306 53.050 -0.664 0.000 0.845 90 N CB 2.216 40.443 38.487 -0.434 0.000 1.321 90 N HN 0.586 nan 8.380 nan 0.000 0.481 91 S N 0.837 116.286 115.700 -0.417 0.000 2.453 91 S HA 0.031 4.500 4.470 -0.000 0.000 0.231 91 S C 0.279 174.981 174.600 0.169 0.000 1.005 91 S CA 0.657 58.732 58.200 -0.207 0.000 0.949 91 S CB -0.067 62.970 63.200 -0.271 0.000 0.774 91 S HN 0.515 nan 8.310 nan 0.000 0.510 92 F N 0.677 120.775 119.950 0.247 0.000 2.480 92 F HA 0.672 5.199 4.527 -0.001 0.000 0.329 92 F C 0.286 176.222 175.800 0.226 0.000 1.091 92 F CA -0.449 57.773 58.000 0.370 0.000 0.972 92 F CB 1.379 40.643 39.000 0.441 0.000 1.150 92 F HN -0.006 nan 8.300 nan 0.000 0.467 93 G N 4.327 112.725 108.800 -0.669 0.000 2.684 93 G HA2 0.647 4.607 3.960 -0.000 0.000 0.290 93 G HA3 0.647 4.607 3.960 -0.000 0.000 0.290 93 G C -1.937 172.464 174.900 -0.831 0.000 1.425 93 G CA -1.072 43.709 45.100 -0.531 0.000 0.822 93 G HN 0.672 nan 8.290 nan 0.000 0.482 94 R N -0.549 119.640 120.500 -0.518 0.000 2.673 94 R HA 0.771 5.110 4.340 -0.000 0.000 0.281 94 R C -1.178 174.620 176.300 -0.837 0.000 0.991 94 R CA -0.680 55.121 56.100 -0.498 0.000 0.896 94 R CB 2.576 32.898 30.300 0.037 0.000 1.201 94 R HN 0.615 nan 8.270 nan 0.000 0.457 95 T N 0.060 114.108 114.554 -0.843 0.000 2.816 95 T HA 0.839 5.189 4.350 -0.000 0.000 0.299 95 T C -1.833 172.654 174.700 -0.356 0.000 1.230 95 T CA -0.407 61.165 62.100 -0.881 0.000 1.007 95 T CB 1.902 70.441 68.868 -0.548 0.000 1.289 95 T HN 0.713 nan 8.240 nan 0.000 0.508 96 A N 1.133 123.948 122.820 -0.009 0.000 2.612 96 A HA 0.747 5.067 4.320 -0.000 0.000 0.293 96 A C -0.231 177.517 177.584 0.273 0.000 1.075 96 A CA -0.481 51.719 52.037 0.273 0.000 0.680 96 A CB 1.109 20.477 19.000 0.613 0.000 1.279 96 A HN 1.115 nan 8.150 nan 0.000 0.411 97 T N -0.137 114.582 114.554 0.274 0.000 2.856 97 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 97 T C 0.563 175.295 174.700 0.052 0.000 0.980 97 T CA 0.314 62.545 62.100 0.219 0.000 1.091 97 T CB 0.624 69.638 68.868 0.242 0.000 0.936 97 T HN 1.639 nan 8.240 nan 0.000 0.503 98 T N 1.267 115.827 114.554 0.011 0.000 2.928 98 T HA 0.129 4.479 4.350 -0.000 0.000 0.305 98 T C 0.708 175.411 174.700 0.006 0.000 1.035 98 T CA -0.597 61.449 62.100 -0.091 0.000 1.145 98 T CB -0.121 68.733 68.868 -0.022 0.000 0.963 98 T HN 0.421 nan 8.240 nan 0.000 0.545 99 F N 1.681 121.653 119.950 0.035 0.000 2.333 99 F HA 0.016 4.543 4.527 -0.001 0.000 0.300 99 F C 2.031 177.849 175.800 0.031 0.000 1.083 99 F CA 0.579 58.599 58.000 0.033 0.000 1.395 99 F CB -0.689 38.323 39.000 0.019 0.000 1.056 99 F HN 0.740 nan 8.300 nan 0.000 0.529 100 D N 0.078 120.581 120.400 0.171 0.000 2.435 100 D HA 0.045 4.685 4.640 -0.000 0.000 0.257 100 D C 2.202 178.545 176.300 0.073 0.000 1.290 100 D CA 0.844 54.907 54.000 0.106 0.000 0.994 100 D CB -1.035 39.812 40.800 0.078 0.000 1.014 100 D HN 0.087 nan 8.370 nan 0.000 0.378 101 A N 0.126 122.975 122.820 0.048 0.000 1.972 101 A HA 0.243 4.563 4.320 -0.000 0.000 0.219 101 A C 1.963 179.558 177.584 0.018 0.000 1.169 101 A CA 2.316 54.369 52.037 0.028 0.000 0.635 101 A CB -1.181 17.828 19.000 0.015 0.000 0.810 101 A HN 0.979 nan 8.150 nan 0.000 0.446 102 G N -0.858 107.961 108.800 0.032 0.000 2.212 102 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.255 102 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.255 102 G C -0.167 174.736 174.900 0.005 0.000 1.062 102 G CA 0.550 45.670 45.100 0.034 0.000 0.815 102 G HN 0.827 nan 8.290 nan 0.000 0.497 103 E N -0.067 120.132 120.200 -0.001 0.000 2.238 103 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 103 E C 0.556 177.157 176.600 0.000 0.000 0.887 103 E CA -1.431 54.920 56.400 -0.082 0.000 0.769 103 E CB 1.257 30.882 29.700 -0.124 0.000 1.187 103 E HN 0.429 nan 8.360 nan 0.000 0.416 104 W N 2.492 123.786 121.300 -0.011 0.000 2.647 104 W HA 0.683 5.343 4.660 -0.000 0.000 0.353 104 W C -1.024 175.462 176.519 -0.054 0.000 1.080 104 W CA -0.927 56.397 57.345 -0.034 0.000 1.208 104 W CB 0.823 30.253 29.460 -0.049 0.000 1.396 104 W HN 0.549 nan 8.180 nan 0.000 0.573 105 T N -0.136 114.567 114.554 0.248 0.000 2.903 105 T HA 0.707 5.056 4.350 -0.000 0.000 0.299 105 T C -1.729 173.002 174.700 0.051 0.000 1.093 105 T CA -0.773 61.359 62.100 0.054 0.000 1.002 105 T CB 2.355 71.163 68.868 -0.099 0.000 1.127 105 T HN 0.496 nan 8.240 nan 0.000 0.488 106 L N 1.687 122.875 121.223 -0.058 0.000 2.422 106 L HA 0.562 4.901 4.340 -0.000 0.000 0.264 106 L C -1.161 175.539 176.870 -0.282 0.000 0.984 106 L CA -0.558 54.217 54.840 -0.107 0.000 0.819 106 L CB 2.107 44.211 42.059 0.075 0.000 1.330 106 L HN 0.831 nan 8.230 nan 0.000 0.410 107 H N 2.792 121.897 119.070 0.059 0.000 2.638 107 H HA 0.557 5.112 4.556 -0.000 0.000 0.317 107 H C -0.666 174.707 175.328 0.076 0.000 1.006 107 H CA -0.296 55.803 56.048 0.084 0.000 1.222 107 H CB 1.902 31.716 29.762 0.087 0.000 1.419 107 H HN 0.592 nan 8.280 nan 0.000 0.489 108 T N 1.504 116.156 114.554 0.164 0.000 2.626 108 T HA 0.450 4.800 4.350 -0.000 0.000 0.299 108 T C -1.061 173.644 174.700 0.009 0.000 1.181 108 T CA -0.462 61.717 62.100 0.131 0.000 1.053 108 T CB 1.247 70.203 68.868 0.146 0.000 1.566 108 T HN 0.364 nan 8.240 nan 0.000 0.486 109 V N 0.490 120.379 119.914 -0.042 0.000 2.864 109 V HA 0.760 4.879 4.120 -0.000 0.000 0.314 109 V C -0.292 175.689 176.094 -0.188 0.000 1.073 109 V CA -1.027 61.138 62.300 -0.226 0.000 0.956 109 V CB 1.508 33.069 31.823 -0.437 0.000 1.023 109 V HN 0.958 nan 8.190 nan 0.000 0.435 110 K N 4.758 125.015 120.400 -0.238 0.000 2.416 110 K HA 0.362 4.681 4.320 -0.000 0.000 0.283 110 K C -2.294 174.100 176.600 -0.343 0.000 1.037 110 K CA -1.324 54.746 56.287 -0.361 0.000 0.995 110 K CB 0.679 32.899 32.500 -0.466 0.000 0.938 110 K HN 0.716 nan 8.250 nan 0.000 0.475 111 P HA 0.094 nan 4.420 nan 0.000 0.275 111 P C -0.258 176.858 177.300 -0.307 0.000 1.228 111 P CA -0.388 62.517 63.100 -0.325 0.000 0.786 111 P CB 1.122 32.645 31.700 -0.296 0.000 0.927 112 G N 1.181 109.792 108.800 -0.315 0.000 2.562 112 G HA2 0.374 4.334 3.960 -0.000 0.000 0.275 112 G HA3 0.374 4.334 3.960 -0.000 0.000 0.275 112 G C -0.417 174.355 174.900 -0.214 0.000 1.196 112 G CA -0.594 44.361 45.100 -0.241 0.000 0.908 112 G HN 0.361 nan 8.290 nan 0.000 0.524 113 V N 0.017 119.849 119.914 -0.136 0.000 2.715 113 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 113 V C 0.655 176.704 176.094 -0.074 0.000 1.054 113 V CA -0.137 62.119 62.300 -0.073 0.000 1.077 113 V CB 0.977 32.780 31.823 -0.033 0.000 0.972 113 V HN 0.748 nan 8.190 nan 0.000 0.484 114 V N 2.132 122.035 119.914 -0.019 0.000 2.823 114 V HA 0.708 4.827 4.120 -0.000 0.000 0.312 114 V C -0.490 175.639 176.094 0.060 0.000 1.072 114 V CA -1.112 61.198 62.300 0.016 0.000 0.937 114 V CB 2.217 34.067 31.823 0.046 0.000 1.013 114 V HN 0.709 nan 8.190 nan 0.000 0.430 115 N N 3.397 122.125 118.700 0.047 0.000 2.509 115 N HA 0.377 5.117 4.740 -0.000 0.000 0.287 115 N C -0.098 175.438 175.510 0.044 0.000 1.121 115 N CA -0.303 52.770 53.050 0.039 0.000 0.977 115 N CB 1.120 39.621 38.487 0.024 0.000 1.167 115 N HN 1.048 nan 8.380 nan 0.000 0.476 116 N N 0.005 118.721 118.700 0.026 0.000 2.322 116 N HA 0.173 4.913 4.740 -0.000 0.000 0.270 116 N C 0.782 176.296 175.510 0.007 0.000 1.286 116 N CA -0.252 52.803 53.050 0.007 0.000 0.948 116 N CB -0.145 38.334 38.487 -0.014 0.000 1.164 116 N HN 0.403 nan 8.380 nan 0.000 0.551 117 A N -0.867 121.951 122.820 -0.004 0.000 1.978 117 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 117 A C 1.924 179.510 177.584 0.002 0.000 1.170 117 A CA 1.967 54.003 52.037 -0.001 0.000 0.636 117 A CB -1.311 17.685 19.000 -0.007 0.000 0.810 117 A HN 0.883 nan 8.150 nan 0.000 0.448 118 A N -1.939 120.881 122.820 0.000 0.000 2.278 118 A HA 0.436 4.756 4.320 -0.000 0.000 0.212 118 A C 1.681 179.267 177.584 0.004 0.000 1.213 118 A CA 1.069 53.107 52.037 0.002 0.000 0.840 118 A CB -0.904 18.095 19.000 -0.000 0.000 0.866 118 A HN 1.851 nan 8.150 nan 0.000 0.489 119 G N -1.465 107.339 108.800 0.007 0.000 2.157 119 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.248 119 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.248 119 G C 0.122 175.027 174.900 0.008 0.000 0.979 119 G CA 0.151 45.256 45.100 0.008 0.000 0.650 119 G HN 0.870 nan 8.290 nan 0.000 0.529 120 V N 2.212 122.131 119.914 0.008 0.000 2.465 120 V HA 0.527 4.647 4.120 -0.000 0.000 0.279 120 V C -1.388 174.717 176.094 0.017 0.000 1.045 120 V CA -1.694 60.612 62.300 0.010 0.000 0.938 120 V CB 1.553 33.380 31.823 0.005 0.000 0.986 120 V HN 0.208 nan 8.190 nan 0.000 0.467 121 P HA 0.292 nan 4.420 nan 0.000 0.276 121 P C -0.767 176.565 177.300 0.053 0.000 1.230 121 P CA -0.233 62.888 63.100 0.034 0.000 0.776 121 P CB 0.813 32.527 31.700 0.025 0.000 0.888 122 M N 1.860 121.512 119.600 0.086 0.000 2.478 122 M HA 0.523 5.003 4.480 -0.000 0.000 0.327 122 M C 0.696 177.118 176.300 0.203 0.000 1.187 122 M CA -0.873 54.507 55.300 0.133 0.000 1.022 122 M CB 1.718 34.398 32.600 0.133 0.000 1.629 122 M HN 0.319 nan 8.290 nan 0.000 0.461 123 A N 2.455 125.450 122.820 0.293 0.000 2.425 123 A HA 0.470 4.790 4.320 -0.000 0.000 0.242 123 A C -2.417 175.374 177.584 0.346 0.000 1.077 123 A CA -1.211 51.017 52.037 0.318 0.000 0.781 123 A CB -0.783 18.449 19.000 0.386 0.000 1.020 123 A HN 0.440 nan 8.150 nan 0.000 0.494 124 P HA 0.105 nan 4.420 nan 0.000 0.261 124 P C -0.580 176.781 177.300 0.102 0.000 1.173 124 P CA 1.089 64.237 63.100 0.080 0.000 0.760 124 P CB 0.176 31.894 31.700 0.030 0.000 0.783 125 H N 1.470 120.451 119.070 -0.148 0.000 3.042 125 H HA 0.514 5.070 4.556 -0.000 0.000 0.346 125 H C -1.451 173.730 175.328 -0.244 0.000 1.294 125 H CA -0.994 54.792 56.048 -0.436 0.000 1.141 125 H CB 0.754 29.985 29.762 -0.886 0.000 1.872 125 H HN 0.168 nan 8.280 nan 0.000 0.541 126 I N 2.311 122.747 120.570 -0.223 0.000 2.418 126 I HA 0.167 4.336 4.170 -0.000 0.000 0.287 126 I C -0.412 175.701 176.117 -0.008 0.000 1.008 126 I CA -0.798 60.430 61.300 -0.120 0.000 1.104 126 I CB 1.607 39.521 38.000 -0.143 0.000 1.264 126 I HN 0.385 nan 8.210 nan 0.000 0.438 127 N N 7.862 126.649 118.700 0.145 0.000 2.458 127 N HA 0.501 5.241 4.740 -0.000 0.000 0.270 127 N C -0.708 174.926 175.510 0.207 0.000 1.102 127 N CA -0.029 53.164 53.050 0.238 0.000 0.967 127 N CB 2.111 40.808 38.487 0.350 0.000 1.078 127 N HN 0.448 nan 8.380 nan 0.000 0.471 128 I N 0.792 121.489 120.570 0.211 0.000 2.545 128 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 128 I C -0.252 175.993 176.117 0.214 0.000 1.040 128 I CA -0.581 60.804 61.300 0.142 0.000 1.068 128 I CB 2.000 40.055 38.000 0.092 0.000 1.251 128 I HN 0.230 nan 8.210 nan 0.000 0.424 129 S N 5.817 121.586 115.700 0.114 0.000 2.552 129 S HA 0.521 4.990 4.470 -0.000 0.000 0.314 129 S C -0.807 173.680 174.600 -0.189 0.000 1.099 129 S CA -0.426 57.778 58.200 0.006 0.000 1.070 129 S CB 1.429 64.680 63.200 0.087 0.000 0.998 129 S HN 0.361 nan 8.310 nan 0.000 0.474 130 L N 4.786 125.832 121.223 -0.296 0.000 2.282 130 L HA 0.717 5.057 4.340 -0.000 0.000 0.288 130 L C -1.672 174.951 176.870 -0.411 0.000 1.033 130 L CA -0.094 54.598 54.840 -0.247 0.000 0.807 130 L CB 0.041 42.017 42.059 -0.138 0.000 1.209 130 L HN 0.486 nan 8.230 nan 0.000 0.423 131 F N 4.340 124.316 119.950 0.043 0.000 2.546 131 F HA 0.918 5.445 4.527 -0.001 0.000 0.320 131 F C 0.288 176.145 175.800 0.095 0.000 1.076 131 F CA -0.134 57.930 58.000 0.107 0.000 0.928 131 F CB 1.981 41.123 39.000 0.237 0.000 1.189 131 F HN 0.735 nan 8.300 nan 0.000 0.465 132 A N 1.762 124.717 122.820 0.226 0.000 2.489 132 A HA 0.533 4.853 4.320 -0.000 0.000 0.293 132 A C -1.292 176.328 177.584 0.061 0.000 1.004 132 A CA -1.094 51.022 52.037 0.130 0.000 0.626 132 A CB 1.060 20.121 19.000 0.101 0.000 1.345 132 A HN 0.806 nan 8.150 nan 0.000 0.447 133 R N 0.343 120.857 120.500 0.024 0.000 2.484 133 R HA 0.412 4.752 4.340 -0.000 0.000 0.293 133 R C 1.061 177.356 176.300 -0.008 0.000 1.023 133 R CA 1.699 57.788 56.100 -0.019 0.000 1.037 133 R CB -0.103 30.165 30.300 -0.054 0.000 0.951 133 R HN 2.474 nan 8.270 nan 0.000 0.418 134 G N 4.012 112.803 108.800 -0.016 0.000 2.213 134 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.226 134 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.226 134 G C 0.082 174.965 174.900 -0.028 0.000 0.992 134 G CA 0.033 45.122 45.100 -0.018 0.000 0.632 134 G HN 0.580 nan 8.290 nan 0.000 0.511 135 I N 2.143 122.699 120.570 -0.025 0.000 2.330 135 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 135 I C 1.046 177.146 176.117 -0.029 0.000 1.025 135 I CA -0.992 60.277 61.300 -0.053 0.000 1.197 135 I CB 1.174 39.127 38.000 -0.079 0.000 1.358 135 I HN -0.063 nan 8.210 nan 0.000 0.467 136 N N 5.145 123.818 118.700 -0.046 0.000 2.142 136 N HA 0.013 4.753 4.740 -0.000 0.000 0.186 136 N C 0.349 175.847 175.510 -0.020 0.000 1.023 136 N CA 1.360 54.393 53.050 -0.028 0.000 0.852 136 N CB 0.530 38.995 38.487 -0.036 0.000 0.998 136 N HN 0.524 nan 8.380 nan 0.000 0.424 137 I N 1.604 122.125 120.570 -0.081 0.000 2.533 137 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 137 I C -0.196 175.754 176.117 -0.279 0.000 1.056 137 I CA -0.905 60.318 61.300 -0.129 0.000 1.057 137 I CB 1.419 39.319 38.000 -0.167 0.000 1.240 137 I HN 0.161 nan 8.210 nan 0.000 0.423 138 H N 6.792 125.658 119.070 -0.341 0.000 2.929 138 H HA 0.175 4.731 4.556 -0.001 0.000 0.358 138 H C -1.402 173.524 175.328 -0.671 0.000 1.111 138 H CA -0.149 55.493 56.048 -0.676 0.000 1.409 138 H CB 0.500 29.430 29.762 -1.387 0.000 1.373 138 H HN 0.489 nan 8.280 nan 0.000 0.610 139 L N 3.241 124.082 121.223 -0.636 0.000 2.295 139 L HA 0.245 4.585 4.340 -0.000 0.000 0.285 139 L C 0.234 176.907 176.870 -0.329 0.000 1.035 139 L CA -0.687 53.800 54.840 -0.589 0.000 0.806 139 L CB 1.118 42.650 42.059 -0.878 0.000 1.214 139 L HN 0.589 nan 8.230 nan 0.000 0.426 140 H N 1.455 120.548 119.070 0.039 0.000 2.459 140 H HA 0.485 5.040 4.556 -0.001 0.000 0.332 140 H C -0.396 175.220 175.328 0.480 0.000 1.094 140 H CA -0.226 55.989 56.048 0.278 0.000 1.224 140 H CB 2.294 32.266 29.762 0.350 0.000 1.449 140 H HN 0.512 nan 8.280 nan 0.000 0.484 141 T N 2.057 116.974 114.554 0.605 0.000 2.696 141 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 141 T C -0.897 174.103 174.700 0.501 0.000 1.095 141 T CA -0.760 61.648 62.100 0.513 0.000 1.026 141 T CB 1.962 71.051 68.868 0.369 0.000 1.390 141 T HN 0.618 nan 8.240 nan 0.000 0.513 142 R N 0.872 121.629 120.500 0.428 0.000 2.673 142 R HA 0.595 4.934 4.340 -0.000 0.000 0.281 142 R C -1.422 174.816 176.300 -0.105 0.000 0.991 142 R CA -0.771 55.438 56.100 0.182 0.000 0.896 142 R CB 2.100 32.525 30.300 0.210 0.000 1.201 142 R HN 0.529 nan 8.270 nan 0.000 0.457 143 L N 3.114 124.045 121.223 -0.486 0.000 2.296 143 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 143 L C -1.502 174.873 176.870 -0.824 0.000 1.023 143 L CA -0.511 53.741 54.840 -0.978 0.000 0.812 143 L CB 0.617 41.949 42.059 -1.212 0.000 1.223 143 L HN 0.576 nan 8.230 nan 0.000 0.421 144 Y N 3.552 123.494 120.300 -0.596 0.000 2.587 144 Y HA 0.579 5.128 4.550 -0.001 0.000 0.337 144 Y C -0.611 174.937 175.900 -0.586 0.000 1.065 144 Y CA -0.419 57.430 58.100 -0.417 0.000 1.126 144 Y CB 1.810 40.206 38.460 -0.106 0.000 1.279 144 Y HN 0.375 nan 8.280 nan 0.000 0.489 145 F N 0.553 120.519 119.950 0.026 0.000 2.480 145 F HA 0.241 4.767 4.527 -0.000 0.000 0.329 145 F C 0.988 176.831 175.800 0.072 0.000 1.091 145 F CA -1.349 56.600 58.000 -0.085 0.000 0.972 145 F CB 0.948 39.718 39.000 -0.383 0.000 1.150 145 F HN 0.545 nan 8.300 nan 0.000 0.467 146 D N -0.030 120.558 120.400 0.313 0.000 2.310 146 D HA -0.170 4.470 4.640 -0.000 0.000 0.212 146 D C 0.672 177.097 176.300 0.209 0.000 0.965 146 D CA 0.923 55.062 54.000 0.232 0.000 0.879 146 D CB -0.545 40.379 40.800 0.207 0.000 0.921 146 D HN 0.587 nan 8.370 nan 0.000 0.510 147 D N -0.068 120.489 120.400 0.261 0.000 2.370 147 D HA -0.006 4.634 4.640 -0.000 0.000 0.230 147 D C 0.229 176.604 176.300 0.125 0.000 1.143 147 D CA -0.107 54.000 54.000 0.178 0.000 0.834 147 D CB -0.119 40.796 40.800 0.191 0.000 0.944 147 D HN 0.115 nan 8.370 nan 0.000 0.504 148 E N -0.032 120.251 120.200 0.138 0.000 3.105 148 E HA 0.282 4.632 4.350 -0.000 0.000 0.198 148 E C 1.111 177.768 176.600 0.094 0.000 0.976 148 E CA -0.202 56.263 56.400 0.108 0.000 1.219 148 E CB 0.961 30.749 29.700 0.146 0.000 1.081 148 E HN 0.264 nan 8.360 nan 0.000 0.464 149 A N 0.930 123.797 122.820 0.078 0.000 1.927 149 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 149 A C 2.113 179.718 177.584 0.034 0.000 1.185 149 A CA 1.634 53.702 52.037 0.052 0.000 0.639 149 A CB -0.267 18.761 19.000 0.047 0.000 0.820 149 A HN 0.243 nan 8.150 nan 0.000 0.451 150 Q N -1.012 118.808 119.800 0.034 0.000 2.084 150 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 150 Q C 2.456 178.471 176.000 0.024 0.000 0.978 150 Q CA 1.420 57.237 55.803 0.023 0.000 0.844 150 Q CB -0.347 28.403 28.738 0.019 0.000 0.898 150 Q HN 0.711 nan 8.270 nan 0.000 0.426 151 A N 1.369 124.212 122.820 0.039 0.000 1.897 151 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 151 A C 1.743 179.354 177.584 0.046 0.000 1.181 151 A CA 1.182 53.248 52.037 0.049 0.000 0.620 151 A CB -0.386 18.657 19.000 0.071 0.000 0.821 151 A HN 0.265 nan 8.150 nan 0.000 0.443 152 N N 0.900 119.624 118.700 0.042 0.000 2.205 152 N HA -0.142 4.598 4.740 -0.000 0.000 0.186 152 N C 1.740 177.210 175.510 -0.067 0.000 1.015 152 N CA 1.522 54.554 53.050 -0.031 0.000 0.862 152 N CB -0.535 37.930 38.487 -0.037 0.000 0.986 152 N HN 0.490 nan 8.380 nan 0.000 0.429 153 A N 0.809 123.612 122.820 -0.028 0.000 1.969 153 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 153 A C 1.901 179.469 177.584 -0.026 0.000 1.169 153 A CA 1.240 53.260 52.037 -0.028 0.000 0.635 153 A CB -0.118 18.875 19.000 -0.011 0.000 0.810 153 A HN 0.262 nan 8.150 nan 0.000 0.445 154 K N -1.453 118.939 120.400 -0.014 0.000 2.358 154 K HA 0.138 4.457 4.320 -0.000 0.000 0.197 154 K C 0.195 176.792 176.600 -0.006 0.000 1.025 154 K CA -0.239 56.044 56.287 -0.007 0.000 1.104 154 K CB 0.030 32.533 32.500 0.004 0.000 0.855 154 K HN 0.385 nan 8.250 nan 0.000 0.531 155 C N 3.952 123.242 119.300 -0.016 0.000 2.638 155 C HA 0.074 4.534 4.460 -0.000 0.000 0.410 155 C C -0.779 174.195 174.990 -0.025 0.000 1.404 155 C CA -1.777 57.238 59.018 -0.006 0.000 1.651 155 C CB 0.433 28.161 27.740 -0.020 0.000 2.495 155 C HN 0.359 nan 8.230 nan 0.000 0.606 156 P HA -0.093 nan 4.420 nan 0.000 0.220 156 P C 1.505 178.784 177.300 -0.035 0.000 1.148 156 P CA 1.433 64.520 63.100 -0.021 0.000 0.803 156 P CB 0.075 31.765 31.700 -0.017 0.000 0.782 157 V N 0.001 119.885 119.914 -0.050 0.000 2.302 157 V HA -0.158 3.962 4.120 -0.000 0.000 0.243 157 V C 2.640 178.719 176.094 -0.025 0.000 1.036 157 V CA 1.190 63.442 62.300 -0.081 0.000 1.020 157 V CB -1.275 30.444 31.823 -0.173 0.000 0.657 157 V HN -0.007 nan 8.190 nan 0.000 0.453 158 L N 0.759 121.944 121.223 -0.064 0.000 2.127 158 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 158 L C 2.051 178.893 176.870 -0.048 0.000 1.089 158 L CA 1.771 56.545 54.840 -0.110 0.000 0.757 158 L CB -1.068 40.776 42.059 -0.357 0.000 0.899 158 L HN 0.381 nan 8.230 nan 0.000 0.434 159 N N -1.008 117.668 118.700 -0.039 0.000 2.515 159 N HA -0.045 4.695 4.740 -0.000 0.000 0.185 159 N C 1.656 177.168 175.510 0.004 0.000 1.109 159 N CA 0.471 53.508 53.050 -0.020 0.000 0.903 159 N CB 0.176 38.648 38.487 -0.023 0.000 0.969 159 N HN 0.401 nan 8.380 nan 0.000 0.450 160 L N 0.741 121.978 121.223 0.024 0.000 2.341 160 L HA 0.142 4.482 4.340 -0.000 0.000 0.214 160 L C 0.659 177.569 176.870 0.068 0.000 1.115 160 L CA 0.285 55.153 54.840 0.047 0.000 0.820 160 L CB 0.059 42.152 42.059 0.056 0.000 0.944 160 L HN 0.026 nan 8.230 nan 0.000 0.452 161 I N 0.530 121.143 120.570 0.073 0.000 2.421 161 I HA -0.061 4.109 4.170 -0.000 0.000 0.291 161 I C 1.406 177.536 176.117 0.022 0.000 1.089 161 I CA 0.063 61.397 61.300 0.057 0.000 1.354 161 I CB 0.683 38.712 38.000 0.048 0.000 1.413 161 I HN 0.193 nan 8.210 nan 0.000 0.513 162 E N 4.263 124.475 120.200 0.020 0.000 2.065 162 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 162 E C 0.341 176.941 176.600 -0.000 0.000 1.016 162 E CA 1.260 57.666 56.400 0.010 0.000 0.818 162 E CB 0.123 29.829 29.700 0.010 0.000 0.749 162 E HN 0.579 nan 8.360 nan 0.000 0.453 163 Q N 0.144 119.940 119.800 -0.006 0.000 2.368 163 Q HA 0.119 4.459 4.340 -0.000 0.000 0.256 163 Q C -1.792 174.197 176.000 -0.018 0.000 0.980 163 Q CA -1.873 53.922 55.803 -0.013 0.000 0.887 163 Q CB 1.361 30.090 28.738 -0.016 0.000 1.221 163 Q HN 0.066 nan 8.270 nan 0.000 0.458 164 P HA -0.242 nan 4.420 nan 0.000 0.217 164 P C 0.579 177.864 177.300 -0.025 0.000 1.151 164 P CA 1.538 64.625 63.100 -0.022 0.000 0.849 164 P CB 0.489 32.178 31.700 -0.018 0.000 0.787 165 Q N -0.318 119.467 119.800 -0.024 0.000 2.181 165 Q HA -0.113 4.227 4.340 -0.000 0.000 0.205 165 Q C 2.266 178.245 176.000 -0.035 0.000 0.980 165 Q CA 1.367 57.154 55.803 -0.027 0.000 0.862 165 Q CB -0.805 27.917 28.738 -0.025 0.000 0.905 165 Q HN 0.369 nan 8.270 nan 0.000 0.429 166 R N 0.056 120.532 120.500 -0.040 0.000 2.193 166 R HA 0.110 4.450 4.340 -0.000 0.000 0.213 166 R C 2.042 178.308 176.300 -0.056 0.000 1.055 166 R CA 0.480 56.546 56.100 -0.057 0.000 0.995 166 R CB -0.005 30.258 30.300 -0.062 0.000 0.893 166 R HN 0.231 nan 8.270 nan 0.000 0.459 167 R N 1.034 121.508 120.500 -0.043 0.000 2.115 167 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 167 R C 1.700 177.980 176.300 -0.033 0.000 1.111 167 R CA 1.215 57.287 56.100 -0.046 0.000 0.976 167 R CB -0.047 30.217 30.300 -0.059 0.000 0.870 167 R HN 0.353 nan 8.270 nan 0.000 0.445 168 E N -0.093 120.094 120.200 -0.022 0.000 2.338 168 E HA -0.127 4.223 4.350 -0.000 0.000 0.197 168 E C 1.722 178.338 176.600 0.026 0.000 1.007 168 E CA 1.475 57.877 56.400 0.003 0.000 0.849 168 E CB -0.052 29.647 29.700 -0.002 0.000 0.774 168 E HN 0.452 nan 8.360 nan 0.000 0.506 169 T N -0.788 113.766 114.554 -0.000 0.000 2.962 169 T HA -0.044 4.306 4.350 -0.000 0.000 0.270 169 T C 1.712 176.481 174.700 0.115 0.000 1.088 169 T CA 0.574 62.666 62.100 -0.014 0.000 1.127 169 T CB -0.103 68.701 68.868 -0.107 0.000 0.883 169 T HN 0.116 nan 8.240 nan 0.000 0.493 170 L N 0.003 121.336 121.223 0.182 0.000 2.592 170 L HA 0.449 4.789 4.340 -0.000 0.000 0.227 170 L C 0.383 177.463 176.870 0.350 0.000 1.127 170 L CA -0.061 55.001 54.840 0.370 0.000 0.884 170 L CB -0.093 42.137 42.059 0.286 0.000 1.065 170 L HN 0.266 nan 8.230 nan 0.000 0.457 171 I N 1.021 121.746 120.570 0.259 0.000 2.297 171 I HA 0.258 4.427 4.170 -0.000 0.000 0.291 171 I C 0.652 176.913 176.117 0.240 0.000 1.033 171 I CA -0.304 61.107 61.300 0.185 0.000 1.253 171 I CB 1.302 39.373 38.000 0.118 0.000 1.396 171 I HN -0.038 nan 8.210 nan 0.000 0.476 172 A N 5.389 128.300 122.820 0.152 0.000 2.401 172 A HA 0.606 4.925 4.320 -0.000 0.000 0.259 172 A C 0.376 178.141 177.584 0.302 0.000 1.103 172 A CA -0.498 51.684 52.037 0.242 0.000 0.789 172 A CB 0.228 19.255 19.000 0.044 0.000 1.035 172 A HN 0.722 nan 8.150 nan 0.000 0.491 173 K N 2.752 123.324 120.400 0.288 0.000 2.262 173 K HA 0.431 4.751 4.320 -0.000 0.000 0.282 173 K C 0.181 176.917 176.600 0.226 0.000 1.066 173 K CA -0.519 55.908 56.287 0.234 0.000 0.901 173 K CB 0.332 32.914 32.500 0.136 0.000 1.089 173 K HN 0.904 nan 8.250 nan 0.000 0.476 174 R N 1.378 121.999 120.500 0.202 0.000 2.522 174 R HA 0.348 4.688 4.340 -0.000 0.000 0.284 174 R C 0.226 176.458 176.300 -0.113 0.000 1.032 174 R CA 0.755 56.787 56.100 -0.113 0.000 1.049 174 R CB -0.323 29.920 30.300 -0.095 0.000 0.956 174 R HN 1.013 nan 8.270 nan 0.000 0.422 175 C N 0.684 119.863 119.300 -0.202 0.000 3.258 175 C HA 0.714 5.173 4.460 -0.000 0.000 0.376 175 C C -1.010 173.895 174.990 -0.142 0.000 1.869 175 C CA -0.976 57.971 59.018 -0.118 0.000 1.189 175 C CB 1.405 29.107 27.740 -0.063 0.000 2.230 175 C HN 0.902 nan 8.230 nan 0.000 0.432 176 E N -0.335 119.814 120.200 -0.086 0.000 2.308 176 E HA 0.713 5.062 4.350 -0.000 0.000 0.275 176 E C -1.953 174.623 176.600 -0.040 0.000 0.890 176 E CA -0.445 55.915 56.400 -0.067 0.000 0.754 176 E CB 2.314 31.984 29.700 -0.050 0.000 1.207 176 E HN 0.678 nan 8.360 nan 0.000 0.426 177 V N 4.695 124.593 119.914 -0.027 0.000 2.443 177 V HA 0.231 4.350 4.120 -0.000 0.000 0.293 177 V C -0.584 175.513 176.094 0.004 0.000 1.021 177 V CA -0.583 61.711 62.300 -0.009 0.000 0.848 177 V CB 1.712 33.532 31.823 -0.005 0.000 0.998 177 V HN 0.959 nan 8.190 nan 0.000 0.424 178 D N 4.476 124.879 120.400 0.004 0.000 2.708 178 D HA -0.200 4.440 4.640 -0.000 0.000 0.236 178 D C 1.286 177.589 176.300 0.005 0.000 1.146 178 D CA 1.540 55.545 54.000 0.009 0.000 0.662 178 D CB -0.704 40.108 40.800 0.019 0.000 1.059 178 D HN 1.429 nan 8.370 nan 0.000 0.428 179 G N 0.127 108.926 108.800 -0.003 0.000 2.153 179 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.252 179 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.252 179 G C 0.268 175.164 174.900 -0.006 0.000 0.994 179 G CA 1.013 46.108 45.100 -0.007 0.000 0.698 179 G HN 0.598 nan 8.290 nan 0.000 0.521 180 K N 0.240 120.638 120.400 -0.003 0.000 2.208 180 K HA 0.575 4.895 4.320 -0.000 0.000 0.247 180 K C 0.101 176.686 176.600 -0.025 0.000 0.953 180 K CA -0.457 55.831 56.287 0.003 0.000 0.837 180 K CB 0.944 33.465 32.500 0.035 0.000 1.131 180 K HN 0.009 nan 8.250 nan 0.000 0.431 181 T N 1.990 116.525 114.554 -0.031 0.000 2.799 181 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 181 T C -0.475 174.160 174.700 -0.107 0.000 0.947 181 T CA -0.268 61.769 62.100 -0.105 0.000 1.141 181 T CB 0.774 69.586 68.868 -0.094 0.000 0.891 181 T HN 0.591 nan 8.240 nan 0.000 0.533 182 A N 3.536 126.228 122.820 -0.213 0.000 2.469 182 A HA 0.811 5.131 4.320 -0.000 0.000 0.299 182 A C -1.731 175.687 177.584 -0.277 0.000 1.098 182 A CA -0.891 51.073 52.037 -0.123 0.000 0.737 182 A CB 1.325 20.292 19.000 -0.055 0.000 1.312 182 A HN 0.752 nan 8.150 nan 0.000 0.414 183 Y N -0.034 120.319 120.300 0.088 0.000 2.406 183 Y HA 0.611 5.161 4.550 -0.000 0.000 0.340 183 Y C 0.253 176.191 175.900 0.065 0.000 0.975 183 Y CA -0.482 57.689 58.100 0.119 0.000 1.056 183 Y CB 1.977 40.570 38.460 0.222 0.000 1.210 183 Y HN 0.789 nan 8.280 nan 0.000 0.448 184 R N 3.313 123.931 120.500 0.198 0.000 2.265 184 R HA 0.533 4.872 4.340 -0.000 0.000 0.319 184 R C -1.957 174.477 176.300 0.223 0.000 1.006 184 R CA -0.427 55.734 56.100 0.102 0.000 0.880 184 R CB 0.507 30.828 30.300 0.035 0.000 1.077 184 R HN 0.661 nan 8.270 nan 0.000 0.454 185 F N 4.734 124.683 119.950 -0.002 0.000 2.610 185 F HA 0.343 4.870 4.527 -0.001 0.000 0.355 185 F C -1.281 174.607 175.800 0.146 0.000 1.140 185 F CA -0.926 57.133 58.000 0.098 0.000 1.037 185 F CB 1.052 40.151 39.000 0.166 0.000 1.287 185 F HN 0.525 nan 8.300 nan 0.000 0.457 186 D N 6.338 126.608 120.400 -0.217 0.000 2.210 186 D HA 0.424 5.064 4.640 -0.000 0.000 0.249 186 D C -0.079 176.004 176.300 -0.362 0.000 1.078 186 D CA 0.180 54.100 54.000 -0.133 0.000 0.875 186 D CB 2.254 43.080 40.800 0.044 0.000 1.175 186 D HN 0.411 nan 8.370 nan 0.000 0.440 187 I N 2.077 122.577 120.570 -0.117 0.000 2.404 187 I HA 0.314 4.484 4.170 -0.000 0.000 0.293 187 I C 0.332 176.518 176.117 0.114 0.000 0.992 187 I CA -0.705 60.549 61.300 -0.076 0.000 1.149 187 I CB 1.309 39.367 38.000 0.096 0.000 1.315 187 I HN -0.042 nan 8.210 nan 0.000 0.446 188 R N 6.516 127.059 120.500 0.072 0.000 2.320 188 R HA 0.452 4.791 4.340 -0.000 0.000 0.319 188 R C 0.598 177.008 176.300 0.184 0.000 0.969 188 R CA -0.513 55.661 56.100 0.124 0.000 0.857 188 R CB 1.696 32.003 30.300 0.012 0.000 1.160 188 R HN 0.683 nan 8.270 nan 0.000 0.491 189 I N 0.722 121.433 120.570 0.235 0.000 2.315 189 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 189 I C 1.023 177.273 176.117 0.222 0.000 1.117 189 I CA 1.429 62.896 61.300 0.278 0.000 1.404 189 I CB 0.088 38.154 38.000 0.110 0.000 1.071 189 I HN 0.504 nan 8.210 nan 0.000 0.419 190 Q N -0.249 119.627 119.800 0.126 0.000 2.377 190 Q HA 0.472 4.812 4.340 -0.000 0.000 0.279 190 Q C -0.354 175.667 176.000 0.036 0.000 1.049 190 Q CA 0.101 55.949 55.803 0.075 0.000 0.825 190 Q CB 2.340 31.109 28.738 0.051 0.000 1.401 190 Q HN 0.298 nan 8.270 nan 0.000 0.404 191 G N 2.092 110.901 108.800 0.015 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 -0.779 174.106 174.900 -0.025 0.000 1.250 191 G CA -0.134 44.961 45.100 -0.009 0.000 0.926 191 G HN 0.704 nan 8.290 nan 0.000 0.581 192 E N 1.672 121.848 120.200 -0.041 0.000 2.493 192 E HA 0.353 4.702 4.350 -0.000 0.000 0.255 192 E C 1.400 177.959 176.600 -0.068 0.000 0.999 192 E CA 1.321 57.688 56.400 -0.055 0.000 0.934 192 E CB -0.367 29.293 29.700 -0.067 0.000 0.940 192 E HN 2.289 nan 8.360 nan 0.000 0.473 193 G N 4.086 112.846 108.800 -0.067 0.000 2.198 193 G HA2 -0.356 3.603 3.960 -0.000 0.000 0.260 193 G HA3 -0.356 3.603 3.960 -0.000 0.000 0.260 193 G C 0.145 174.991 174.900 -0.090 0.000 1.025 193 G CA 0.615 45.667 45.100 -0.080 0.000 0.769 193 G HN 0.684 nan 8.290 nan 0.000 0.507 194 E N 0.869 121.026 120.200 -0.073 0.000 2.558 194 E HA 0.242 4.592 4.350 -0.000 0.000 0.255 194 E C 0.696 177.188 176.600 -0.180 0.000 0.968 194 E CA 0.374 56.730 56.400 -0.073 0.000 0.939 194 E CB 0.231 29.915 29.700 -0.026 0.000 0.921 194 E HN 0.249 nan 8.360 nan 0.000 0.477 195 T N 3.314 117.690 114.554 -0.296 0.000 2.930 195 T HA 0.069 4.418 4.350 -0.000 0.000 0.306 195 T C -0.062 174.124 174.700 -0.856 0.000 1.045 195 T CA -0.635 61.142 62.100 -0.538 0.000 1.134 195 T CB 0.905 69.374 68.868 -0.665 0.000 0.961 195 T HN 0.258 nan 8.240 nan 0.000 0.545 196 V N 4.315 123.840 119.914 -0.648 0.000 2.572 196 V HA 0.241 4.361 4.120 -0.000 0.000 0.291 196 V C -0.300 175.229 176.094 -0.942 0.000 1.039 196 V CA 0.193 62.104 62.300 -0.647 0.000 1.055 196 V CB -0.371 31.152 31.823 -0.500 0.000 0.969 196 V HN 0.630 nan 8.190 nan 0.000 0.482 197 F N 4.401 124.140 119.950 -0.352 0.000 2.532 197 F HA 0.705 5.231 4.527 -0.000 0.000 0.321 197 F C -0.213 175.433 175.800 -0.257 0.000 1.089 197 F CA -0.853 56.992 58.000 -0.258 0.000 0.926 197 F CB 1.401 40.336 39.000 -0.109 0.000 1.168 197 F HN 0.246 nan 8.300 nan 0.000 0.459 198 F N 0.490 120.641 119.950 0.335 0.000 2.497 198 F HA 0.502 5.028 4.527 -0.001 0.000 0.331 198 F C -0.247 175.655 175.800 0.170 0.000 1.060 198 F CA -0.964 57.197 58.000 0.269 0.000 0.989 198 F CB 1.216 40.439 39.000 0.372 0.000 1.245 198 F HN 0.285 nan 8.300 nan 0.000 0.486 199 D N 0.840 121.444 120.400 0.340 0.000 2.757 199 D HA 0.557 5.197 4.640 -0.000 0.000 0.249 199 D C -1.256 175.122 176.300 0.131 0.000 1.168 199 D CA -0.218 53.820 54.000 0.064 0.000 0.870 199 D CB 1.050 41.880 40.800 0.050 0.000 1.411 199 D HN 0.284 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.952 119.950 0.004 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 38.937 39.000 -0.105 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574