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 3lmx_1_B 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 31.701 31.700 0.002 0.000 0.726 2 I N 1.375 121.946 120.570 0.002 0.000 2.587 2 I HA 0.095 4.265 4.170 0.000 0.000 0.284 2 I C 0.798 176.916 176.117 0.002 0.000 1.134 2 I CA 0.480 61.781 61.300 0.002 0.000 1.410 2 I CB -0.419 37.582 38.000 0.002 0.000 1.392 2 I HN 0.234 nan 8.210 nan 0.000 0.545 3 E N 7.393 127.594 120.200 0.001 0.000 2.158 3 E HA 0.484 4.834 4.350 0.000 0.000 0.271 3 E C -0.481 176.120 176.600 0.001 0.000 0.911 3 E CA -0.732 55.669 56.400 0.001 0.000 0.767 3 E CB 2.418 32.118 29.700 0.001 0.000 1.120 3 E HN 0.411 nan 8.360 nan 0.000 0.405 4 L N 1.812 123.036 121.223 0.001 0.000 2.488 4 L HA 0.372 4.712 4.340 0.000 0.000 0.249 4 L C 0.659 177.530 176.870 0.001 0.000 1.151 4 L CA -1.036 53.804 54.840 0.001 0.000 0.806 4 L CB 0.290 42.350 42.059 0.002 0.000 1.261 4 L HN 0.327 nan 8.230 nan 0.000 0.484 5 L N 1.991 123.215 121.223 0.001 0.000 2.559 5 L HA 0.054 4.394 4.340 0.000 0.000 0.282 5 L C -1.798 175.072 176.870 0.001 0.000 1.232 5 L CA -1.298 53.543 54.840 0.000 0.000 0.885 5 L CB -0.510 41.549 42.059 0.000 0.000 1.131 5 L HN 0.402 nan 8.230 nan 0.000 0.498 6 P HA 0.085 nan 4.420 nan 0.000 0.275 6 P C -0.491 176.810 177.300 0.002 0.000 1.227 6 P CA -0.493 62.608 63.100 0.001 0.000 0.781 6 P CB 0.744 32.444 31.700 0.000 0.000 0.906 7 E N 0.953 121.155 120.200 0.003 0.000 2.442 7 E HA 0.028 4.378 4.350 0.000 0.000 0.262 7 E C -0.275 176.329 176.600 0.007 0.000 1.004 7 E CA 0.114 56.518 56.400 0.007 0.000 0.928 7 E CB 0.335 30.041 29.700 0.009 0.000 0.937 7 E HN 0.358 nan 8.360 nan 0.000 0.446 8 T N 6.801 121.360 114.554 0.009 0.000 2.831 8 T HA 0.062 4.412 4.350 0.000 0.000 0.291 8 T C -2.037 172.672 174.700 0.015 0.000 0.981 8 T CA -0.943 61.163 62.100 0.010 0.000 1.174 8 T CB 0.210 69.084 68.868 0.010 0.000 0.929 8 T HN 0.380 nan 8.240 nan 0.000 0.532 9 P HA 0.181 nan 4.420 nan 0.000 0.271 9 P C 0.015 177.329 177.300 0.023 0.000 1.218 9 P CA -0.435 62.672 63.100 0.012 0.000 0.780 9 P CB 0.641 32.344 31.700 0.005 0.000 0.901 10 S N 1.557 117.275 115.700 0.029 0.000 2.579 10 S HA 0.137 4.607 4.470 0.000 0.000 0.275 10 S C -0.188 174.433 174.600 0.036 0.000 1.345 10 S CA -0.207 58.024 58.200 0.051 0.000 1.031 10 S CB -0.122 63.112 63.200 0.057 0.000 0.892 10 S HN 0.346 nan 8.310 nan 0.000 0.529 11 Q N 1.094 120.924 119.800 0.050 0.000 2.456 11 Q HA 0.276 4.616 4.340 0.000 0.000 0.283 11 Q C -0.344 175.689 176.000 0.055 0.000 1.084 11 Q CA -0.612 55.212 55.803 0.035 0.000 0.801 11 Q CB 1.533 30.285 28.738 0.023 0.000 1.434 11 Q HN 0.771 nan 8.270 nan 0.000 0.419 12 T N 0.117 114.693 114.554 0.036 0.000 2.939 12 T HA 0.086 4.436 4.350 0.000 0.000 0.319 12 T C 1.164 175.895 174.700 0.051 0.000 1.082 12 T CA 0.832 62.959 62.100 0.046 0.000 1.133 12 T CB 0.405 69.282 68.868 0.015 0.000 1.019 12 T HN 0.625 nan 8.240 nan 0.000 0.548 13 A N 3.707 126.576 122.820 0.081 0.000 2.066 13 A HA 0.464 4.784 4.320 0.000 0.000 0.218 13 A C 1.469 179.032 177.584 -0.034 0.000 1.157 13 A CA 1.041 53.086 52.037 0.014 0.000 0.670 13 A CB -1.345 17.667 19.000 0.021 0.000 0.804 13 A HN 2.005 nan 8.150 nan 0.000 0.453 14 G N -1.382 107.403 108.800 -0.024 0.000 2.814 14 G HA2 -0.133 3.827 3.960 0.000 0.000 0.677 14 G HA3 -0.133 3.827 3.960 0.000 0.000 0.677 14 G C -1.304 173.520 174.900 -0.126 0.000 1.429 14 G CA -0.174 44.881 45.100 -0.075 0.000 0.868 14 G HN 0.207 nan 8.290 nan 0.000 0.553 15 P HA 0.020 nan 4.420 nan 0.000 0.225 15 P C 0.695 177.861 177.300 -0.224 0.000 1.156 15 P CA 1.453 64.347 63.100 -0.344 0.000 0.787 15 P CB -0.005 31.277 31.700 -0.696 0.000 0.802 16 Y N -1.324 119.045 120.300 0.115 0.000 2.571 16 Y HA 0.187 4.737 4.550 0.000 0.000 0.275 16 Y C 2.221 178.167 175.900 0.078 0.000 1.179 16 Y CA -0.930 57.256 58.100 0.143 0.000 1.242 16 Y CB -1.172 37.323 38.460 0.059 0.000 1.126 16 Y HN -0.239 nan 8.280 nan 0.000 0.524 17 V N 0.602 120.521 119.914 0.007 0.000 2.363 17 V HA -0.400 3.720 4.120 0.000 0.000 0.254 17 V C 1.886 177.818 176.094 -0.270 0.000 1.074 17 V CA 2.584 64.730 62.300 -0.256 0.000 1.069 17 V CB -0.228 31.308 31.823 -0.480 0.000 0.659 17 V HN 0.558 nan 8.190 nan 0.000 0.455 18 H N 0.248 119.311 119.070 -0.012 0.000 2.457 18 H HA -0.099 4.457 4.556 0.000 0.000 0.297 18 H C 2.139 177.455 175.328 -0.021 0.000 1.092 18 H CA 2.013 58.065 56.048 0.007 0.000 1.309 18 H CB -0.557 29.289 29.762 0.140 0.000 1.382 18 H HN 0.686 nan 8.280 nan 0.000 0.535 19 I N -1.275 119.377 120.570 0.135 0.000 2.439 19 I HA 0.005 4.175 4.170 0.000 0.000 0.251 19 I C 2.246 178.356 176.117 -0.011 0.000 1.139 19 I CA 1.720 63.056 61.300 0.061 0.000 1.438 19 I CB -0.285 37.753 38.000 0.063 0.000 1.085 19 I HN 0.215 nan 8.210 nan 0.000 0.427 20 G N 1.294 110.063 108.800 -0.051 0.000 2.492 20 G HA2 0.126 4.086 3.960 0.000 0.000 0.214 20 G HA3 0.126 4.086 3.960 0.000 0.000 0.214 20 G C 1.536 176.364 174.900 -0.120 0.000 1.147 20 G CA 0.289 45.336 45.100 -0.088 0.000 0.809 20 G HN 0.416 nan 8.290 nan 0.000 0.533 21 L N -0.647 120.464 121.223 -0.186 0.000 2.781 21 L HA 0.471 4.811 4.340 0.000 0.000 0.245 21 L C 0.776 177.640 176.870 -0.010 0.000 1.118 21 L CA 0.217 54.932 54.840 -0.209 0.000 0.918 21 L CB 0.868 42.537 42.059 -0.650 0.000 1.246 21 L HN 0.193 nan 8.230 nan 0.000 0.526 22 A N -0.030 122.772 122.820 -0.029 0.000 3.156 22 A HA 0.424 4.744 4.320 0.000 0.000 0.311 22 A C 0.206 177.708 177.584 -0.136 0.000 1.129 22 A CA -0.330 51.660 52.037 -0.079 0.000 0.809 22 A CB 0.336 19.488 19.000 0.253 0.000 1.257 22 A HN 0.028 nan 8.150 nan 0.000 0.491 23 L N 0.551 121.655 121.223 -0.199 0.000 2.056 23 L HA -0.102 4.238 4.340 0.000 0.000 0.207 23 L C 2.350 179.148 176.870 -0.119 0.000 1.078 23 L CA 2.174 56.944 54.840 -0.117 0.000 0.749 23 L CB -0.547 41.450 42.059 -0.102 0.000 0.901 23 L HN 0.790 nan 8.230 nan 0.000 0.433 24 E N -0.464 119.604 120.200 -0.219 0.000 2.048 24 E HA -0.346 4.004 4.350 0.000 0.000 0.202 24 E C 2.260 178.817 176.600 -0.071 0.000 1.021 24 E CA 1.524 57.829 56.400 -0.159 0.000 0.825 24 E CB -0.281 29.281 29.700 -0.231 0.000 0.756 24 E HN 0.509 nan 8.360 nan 0.000 0.454 25 A N 1.164 123.941 122.820 -0.072 0.000 1.927 25 A HA -0.247 4.073 4.320 0.000 0.000 0.220 25 A C 2.350 179.994 177.584 0.100 0.000 1.185 25 A CA 2.142 54.174 52.037 -0.007 0.000 0.639 25 A CB -0.796 18.206 19.000 0.005 0.000 0.820 25 A HN 0.366 nan 8.150 nan 0.000 0.451 26 A N -2.131 120.759 122.820 0.117 0.000 2.125 26 A HA 0.320 4.640 4.320 0.000 0.000 0.219 26 A C 1.984 179.619 177.584 0.085 0.000 1.156 26 A CA 1.616 53.739 52.037 0.143 0.000 0.671 26 A CB -0.938 18.140 19.000 0.129 0.000 0.794 26 A HN 2.096 nan 8.150 nan 0.000 0.459 27 G N -1.600 107.234 108.800 0.058 0.000 2.134 27 G HA2 -0.174 3.787 3.960 0.000 0.000 0.209 27 G HA3 -0.174 3.787 3.960 0.000 0.000 0.209 27 G C -0.362 174.540 174.900 0.004 0.000 0.993 27 G CA 0.037 45.154 45.100 0.028 0.000 0.669 27 G HN 0.451 nan 8.290 nan 0.000 0.519 28 N N 0.911 119.609 118.700 -0.004 0.000 2.417 28 N HA 0.604 5.344 4.740 0.000 0.000 0.300 28 N C -2.624 172.868 175.510 -0.030 0.000 1.102 28 N CA -1.585 51.455 53.050 -0.018 0.000 0.886 28 N CB 1.521 39.998 38.487 -0.017 0.000 1.203 28 N HN -0.021 nan 8.380 nan 0.000 0.496 29 P HA 0.051 nan 4.420 nan 0.000 0.267 29 P C -0.072 177.205 177.300 -0.040 0.000 1.205 29 P CA -0.045 63.037 63.100 -0.030 0.000 0.765 29 P CB 0.218 31.905 31.700 -0.022 0.000 0.828 30 T N 1.218 115.743 114.554 -0.047 0.000 2.874 30 T HA 0.475 4.825 4.350 0.000 0.000 0.281 30 T C 0.433 175.115 174.700 -0.030 0.000 0.994 30 T CA -0.812 61.256 62.100 -0.054 0.000 1.015 30 T CB 0.998 69.818 68.868 -0.080 0.000 1.028 30 T HN 0.188 nan 8.240 nan 0.000 0.523 31 R N 0.415 120.901 120.500 -0.023 0.000 2.531 31 R HA 0.326 4.666 4.340 0.000 0.000 0.260 31 R C 0.953 177.255 176.300 0.003 0.000 1.144 31 R CA -0.764 55.332 56.100 -0.007 0.000 1.171 31 R CB 0.204 30.503 30.300 -0.002 0.000 1.199 31 R HN 0.638 nan 8.270 nan 0.000 0.594 32 D N 0.574 120.981 120.400 0.012 0.000 2.144 32 D HA -0.113 4.527 4.640 0.000 0.000 0.199 32 D C -0.043 176.278 176.300 0.035 0.000 0.984 32 D CA 1.591 55.603 54.000 0.020 0.000 0.834 32 D CB 0.217 41.028 40.800 0.019 0.000 0.955 32 D HN 0.322 nan 8.370 nan 0.000 0.465 33 Q N 0.500 120.327 119.800 0.046 0.000 2.325 33 Q HA 0.307 4.647 4.340 0.000 0.000 0.270 33 Q C -0.689 175.367 176.000 0.092 0.000 1.020 33 Q CA -0.496 55.354 55.803 0.078 0.000 0.785 33 Q CB 2.298 31.089 28.738 0.089 0.000 1.259 33 Q HN -0.007 nan 8.270 nan 0.000 0.452 34 E N 2.597 122.871 120.200 0.124 0.000 2.288 34 E HA 0.439 4.789 4.350 0.000 0.000 0.268 34 E C -0.618 176.141 176.600 0.265 0.000 0.885 34 E CA -0.785 55.699 56.400 0.140 0.000 0.767 34 E CB 2.369 32.103 29.700 0.058 0.000 1.220 34 E HN 0.548 nan 8.360 nan 0.000 0.427 35 I N 2.185 122.922 120.570 0.279 0.000 2.301 35 I HA 0.293 4.463 4.170 0.000 0.000 0.292 35 I C 0.266 176.693 176.117 0.516 0.000 1.046 35 I CA -0.250 61.261 61.300 0.353 0.000 1.282 35 I CB 0.642 38.749 38.000 0.179 0.000 1.409 35 I HN 0.297 nan 8.210 nan 0.000 0.484 36 W N 5.810 127.215 121.300 0.175 0.000 4.015 36 W HA 0.170 4.830 4.660 0.000 0.000 0.390 36 W C 0.329 176.898 176.519 0.082 0.000 1.178 36 W CA -0.526 56.888 57.345 0.116 0.000 0.972 36 W CB 1.271 30.802 29.460 0.118 0.000 1.819 36 W HN 0.510 nan 8.180 nan 0.000 0.630 37 N N 1.543 119.995 118.700 -0.414 0.000 2.322 37 N HA 0.029 4.769 4.740 0.000 0.000 0.194 37 N C -0.178 175.325 175.510 -0.011 0.000 1.126 37 N CA 0.063 52.873 53.050 -0.399 0.000 0.845 37 N CB -0.082 38.017 38.487 -0.646 0.000 0.976 37 N HN 0.199 nan 8.380 nan 0.000 0.475 38 R N 0.660 121.214 120.500 0.091 0.000 2.346 38 R HA 0.286 4.626 4.340 0.000 0.000 0.309 38 R C 0.093 176.421 176.300 0.047 0.000 1.119 38 R CA -0.409 55.765 56.100 0.125 0.000 1.112 38 R CB 0.290 30.659 30.300 0.115 0.000 1.132 38 R HN -0.010 nan 8.270 nan 0.000 0.538 39 L N 2.465 123.686 121.223 -0.002 0.000 2.240 39 L HA 0.229 4.569 4.340 0.000 0.000 0.211 39 L C 0.645 177.399 176.870 -0.193 0.000 1.106 39 L CA 1.042 55.773 54.840 -0.182 0.000 0.793 39 L CB 0.142 42.055 42.059 -0.244 0.000 0.927 39 L HN 0.557 nan 8.230 nan 0.000 0.446 40 A N -0.562 122.295 122.820 0.061 0.000 2.335 40 A HA 0.477 4.797 4.320 0.000 0.000 0.304 40 A C -0.175 177.511 177.584 0.171 0.000 1.118 40 A CA -0.670 51.480 52.037 0.188 0.000 0.757 40 A CB 0.531 19.631 19.000 0.166 0.000 1.188 40 A HN 0.013 nan 8.150 nan 0.000 0.460 41 K N 2.733 123.224 120.400 0.152 0.000 2.380 41 K HA 0.162 4.482 4.320 0.000 0.000 0.267 41 K C -1.608 175.125 176.600 0.222 0.000 0.990 41 K CA -1.285 55.086 56.287 0.139 0.000 0.946 41 K CB 0.657 33.210 32.500 0.089 0.000 0.937 41 K HN 0.341 nan 8.250 nan 0.000 0.491 42 P HA -0.192 nan 4.420 nan 0.000 0.219 42 P C -0.197 177.104 177.300 0.002 0.000 1.144 42 P CA 1.356 64.492 63.100 0.059 0.000 0.806 42 P CB 0.223 31.919 31.700 -0.006 0.000 0.771 43 D N -1.546 118.899 120.400 0.076 0.000 2.342 43 D HA 0.173 4.813 4.640 0.000 0.000 0.221 43 D C 0.626 177.000 176.300 0.122 0.000 1.101 43 D CA 0.030 54.064 54.000 0.056 0.000 0.837 43 D CB -0.167 40.653 40.800 0.034 0.000 0.938 43 D HN 0.080 nan 8.370 nan 0.000 0.508 44 A N 2.210 125.179 122.820 0.248 0.000 2.440 44 A HA 0.386 4.706 4.320 0.000 0.000 0.251 44 A C -2.041 175.658 177.584 0.191 0.000 1.089 44 A CA -0.990 51.160 52.037 0.188 0.000 0.779 44 A CB 0.112 19.202 19.000 0.151 0.000 1.022 44 A HN -0.067 nan 8.150 nan 0.000 0.492 45 P HA 0.354 nan 4.420 nan 0.000 0.266 45 P C 0.582 177.830 177.300 -0.087 0.000 1.193 45 P CA 1.470 64.557 63.100 -0.023 0.000 0.770 45 P CB 0.406 32.059 31.700 -0.079 0.000 0.836 46 G N 1.085 109.850 108.800 -0.057 0.000 2.566 46 G HA2 -0.120 3.840 3.960 0.000 0.000 0.599 46 G HA3 -0.120 3.840 3.960 0.000 0.000 0.599 46 G C -1.086 173.814 174.900 -0.001 0.000 1.292 46 G CA -0.630 44.409 45.100 -0.103 0.000 0.922 46 G HN 0.728 nan 8.290 nan 0.000 0.514 47 E N 0.299 120.470 120.200 -0.049 0.000 2.152 47 E HA 0.311 4.661 4.350 0.000 0.000 0.285 47 E C 0.097 176.718 176.600 0.036 0.000 1.043 47 E CA -0.590 55.825 56.400 0.024 0.000 0.839 47 E CB 0.065 29.750 29.700 -0.024 0.000 1.069 47 E HN 0.502 nan 8.360 nan 0.000 0.399 48 H N 5.833 124.903 119.070 -0.000 0.000 2.955 48 H HA 0.162 4.718 4.556 0.000 0.000 0.290 48 H C 0.256 175.625 175.328 0.069 0.000 1.047 48 H CA 0.074 56.147 56.048 0.042 0.000 1.484 48 H CB 0.220 30.012 29.762 0.051 0.000 1.501 48 H HN 0.471 nan 8.280 nan 0.000 0.521 49 I N 1.156 121.814 120.570 0.147 0.000 2.689 49 I HA 0.345 4.515 4.170 0.000 0.000 0.299 49 I C -1.013 175.202 176.117 0.163 0.000 1.059 49 I CA -1.394 60.014 61.300 0.180 0.000 1.055 49 I CB 2.180 40.340 38.000 0.266 0.000 1.243 49 I HN 0.234 nan 8.210 nan 0.000 0.425 50 L N 6.135 127.440 121.223 0.138 0.000 2.275 50 L HA 0.604 4.944 4.340 0.000 0.000 0.288 50 L C -1.187 175.737 176.870 0.089 0.000 1.046 50 L CA -0.067 54.798 54.840 0.042 0.000 0.805 50 L CB 1.112 43.177 42.059 0.009 0.000 1.193 50 L HN 0.620 nan 8.230 nan 0.000 0.426 51 L N 6.364 127.624 121.223 0.061 0.000 2.325 51 L HA 0.711 5.051 4.340 0.000 0.000 0.278 51 L C -0.715 176.087 176.870 -0.113 0.000 1.023 51 L CA -0.862 54.055 54.840 0.128 0.000 0.811 51 L CB 1.721 43.972 42.059 0.320 0.000 1.249 51 L HN 0.705 nan 8.230 nan 0.000 0.431 52 L N 0.434 121.400 121.223 -0.428 0.000 2.540 52 L HA 1.124 5.464 4.340 0.000 0.000 0.256 52 L C -0.571 175.566 176.870 -1.220 0.000 1.001 52 L CA -0.240 54.045 54.840 -0.925 0.000 0.843 52 L CB 2.186 43.984 42.059 -0.435 0.000 1.436 52 L HN 0.586 nan 8.230 nan 0.000 0.410 53 G N 0.212 108.069 108.800 -1.572 0.000 2.466 53 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 53 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 53 G C -2.220 172.284 174.900 -0.660 0.000 1.460 53 G CA -0.678 43.906 45.100 -0.861 0.000 0.791 53 G HN 0.755 nan 8.290 nan 0.000 0.505 54 Q N -1.346 118.314 119.800 -0.234 0.000 2.445 54 Q HA 0.753 5.093 4.340 0.000 0.000 0.281 54 Q C -0.978 174.925 176.000 -0.162 0.000 1.101 54 Q CA -1.046 54.641 55.803 -0.192 0.000 0.833 54 Q CB 3.152 31.737 28.738 -0.254 0.000 1.416 54 Q HN 0.415 nan 8.270 nan 0.000 0.451 55 V N 1.304 121.035 119.914 -0.306 0.000 2.531 55 V HA 0.446 4.566 4.120 0.000 0.000 0.301 55 V C -1.493 174.357 176.094 -0.407 0.000 1.034 55 V CA -0.819 61.376 62.300 -0.175 0.000 0.865 55 V CB 0.954 32.797 31.823 0.033 0.000 0.995 55 V HN 0.616 nan 8.190 nan 0.000 0.424 56 Y N 2.278 122.616 120.300 0.063 0.000 2.393 56 Y HA 0.546 5.096 4.550 0.000 0.000 0.341 56 Y C 0.379 176.307 175.900 0.047 0.000 0.988 56 Y CA -1.072 57.056 58.100 0.047 0.000 1.078 56 Y CB 1.568 40.034 38.460 0.010 0.000 1.203 56 Y HN 0.849 nan 8.280 nan 0.000 0.453 57 D N 0.313 120.824 120.400 0.184 0.000 2.447 57 D HA 0.171 4.811 4.640 0.000 0.000 0.265 57 D C 1.405 177.758 176.300 0.087 0.000 1.250 57 D CA -0.423 53.649 54.000 0.120 0.000 1.046 57 D CB 0.378 41.242 40.800 0.107 0.000 1.095 57 D HN 0.653 nan 8.370 nan 0.000 0.555 58 G N -1.269 107.562 108.800 0.051 0.000 2.679 58 G HA2 -0.172 3.788 3.960 0.000 0.000 0.212 58 G HA3 -0.172 3.788 3.960 0.000 0.000 0.212 58 G C 0.758 175.640 174.900 -0.029 0.000 1.137 58 G CA -0.010 45.100 45.100 0.018 0.000 0.787 58 G HN 0.446 nan 8.290 nan 0.000 0.534 59 N N 0.349 119.011 118.700 -0.064 0.000 2.230 59 N HA 0.133 4.873 4.740 0.000 0.000 0.202 59 N C 1.563 176.799 175.510 -0.456 0.000 1.119 59 N CA 0.694 53.622 53.050 -0.204 0.000 0.851 59 N CB 0.691 39.099 38.487 -0.132 0.000 0.990 59 N HN 0.335 nan 8.380 nan 0.000 0.497 60 G N 0.623 109.280 108.800 -0.239 0.000 2.143 60 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 60 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 60 G C -0.351 174.552 174.900 0.004 0.000 0.981 60 G CA 0.003 45.001 45.100 -0.170 0.000 0.665 60 G HN 0.548 nan 8.290 nan 0.000 0.528 61 H N -0.813 118.384 119.070 0.212 0.000 2.463 61 H HA 0.603 5.160 4.556 0.000 0.000 0.332 61 H C 0.873 176.300 175.328 0.165 0.000 1.127 61 H CA -1.116 55.046 56.048 0.190 0.000 1.238 61 H CB 1.261 31.086 29.762 0.106 0.000 1.478 61 H HN 0.171 nan 8.280 nan 0.000 0.499 62 L N 2.566 123.923 121.223 0.222 0.000 2.525 62 L HA -0.028 4.312 4.340 0.000 0.000 0.278 62 L C -0.283 176.601 176.870 0.022 0.000 1.218 62 L CA -0.124 54.697 54.840 -0.031 0.000 0.878 62 L CB 0.353 42.396 42.059 -0.027 0.000 1.127 62 L HN 0.406 nan 8.230 nan 0.000 0.492 63 V N 5.379 125.273 119.914 -0.034 0.000 2.304 63 V HA 0.177 4.297 4.120 0.000 0.000 0.262 63 V C 0.951 177.090 176.094 0.076 0.000 1.061 63 V CA -0.244 62.084 62.300 0.046 0.000 0.872 63 V CB 0.645 32.497 31.823 0.048 0.000 1.077 63 V HN 0.685 nan 8.190 nan 0.000 0.480 64 R N 2.060 122.636 120.500 0.127 0.000 2.334 64 R HA 0.096 4.436 4.340 0.000 0.000 0.220 64 R C 0.260 176.739 176.300 0.298 0.000 0.917 64 R CA 0.349 56.559 56.100 0.183 0.000 1.073 64 R CB 0.145 30.578 30.300 0.221 0.000 1.056 64 R HN 0.854 nan 8.270 nan 0.000 0.506 65 D N -1.170 119.410 120.400 0.299 0.000 2.673 65 D HA -0.008 4.632 4.640 0.000 0.000 0.278 65 D C -0.137 176.355 176.300 0.320 0.000 1.393 65 D CA -0.425 53.842 54.000 0.445 0.000 0.805 65 D CB -0.006 41.061 40.800 0.445 0.000 1.110 65 D HN -0.036 nan 8.370 nan 0.000 0.476 66 S N -0.278 115.565 115.700 0.239 0.000 2.632 66 S HA 0.653 5.123 4.470 0.000 0.000 0.271 66 S C -0.418 174.331 174.600 0.249 0.000 1.260 66 S CA -0.843 57.479 58.200 0.203 0.000 1.010 66 S CB 1.125 64.408 63.200 0.139 0.000 0.965 66 S HN 0.239 nan 8.310 nan 0.000 0.534 67 F N 1.394 121.371 119.950 0.045 0.000 2.557 67 F HA 0.708 5.235 4.527 0.000 0.000 0.316 67 F C -2.065 173.762 175.800 0.045 0.000 1.141 67 F CA -1.139 56.866 58.000 0.008 0.000 0.922 67 F CB 1.143 40.105 39.000 -0.063 0.000 1.194 67 F HN 0.538 nan 8.300 nan 0.000 0.443 68 L N 5.059 125.839 121.223 -0.739 0.000 2.346 68 L HA 0.556 4.896 4.340 0.000 0.000 0.274 68 L C -0.758 175.600 176.870 -0.853 0.000 1.007 68 L CA -0.519 53.934 54.840 -0.644 0.000 0.818 68 L CB 2.110 43.750 42.059 -0.699 0.000 1.284 68 L HN 0.568 nan 8.230 nan 0.000 0.424 69 E N 1.631 121.544 120.200 -0.478 0.000 2.222 69 E HA 0.675 5.025 4.350 0.000 0.000 0.267 69 E C -1.273 175.163 176.600 -0.274 0.000 0.884 69 E CA -0.758 55.387 56.400 -0.425 0.000 0.764 69 E CB 2.942 32.608 29.700 -0.056 0.000 1.169 69 E HN 0.410 nan 8.360 nan 0.000 0.413 70 V N -0.020 119.649 119.914 -0.408 0.000 2.769 70 V HA 0.670 4.791 4.120 0.000 0.000 0.312 70 V C -1.096 175.042 176.094 0.073 0.000 1.061 70 V CA -0.819 61.384 62.300 -0.161 0.000 0.931 70 V CB 2.213 33.897 31.823 -0.231 0.000 1.010 70 V HN 0.820 nan 8.190 nan 0.000 0.433 71 W N 5.681 126.995 121.300 0.025 0.000 2.968 71 W HA 0.675 5.336 4.660 0.000 0.000 0.337 71 W C -1.544 175.115 176.519 0.234 0.000 1.060 71 W CA -0.478 56.983 57.345 0.192 0.000 1.240 71 W CB 2.094 31.709 29.460 0.259 0.000 1.370 71 W HN 1.017 nan 8.180 nan 0.000 0.459 72 Q N 3.823 123.515 119.800 -0.179 0.000 2.418 72 Q HA 0.741 5.081 4.340 0.000 0.000 0.282 72 Q C -1.214 174.346 176.000 -0.734 0.000 1.044 72 Q CA -0.964 54.648 55.803 -0.319 0.000 0.813 72 Q CB 1.990 30.632 28.738 -0.161 0.000 1.428 72 Q HN 0.396 nan 8.270 nan 0.000 0.402 73 A N 1.558 123.711 122.820 -1.112 0.000 2.406 73 A HA 0.363 4.683 4.320 0.000 0.000 0.243 73 A C -0.205 177.043 177.584 -0.560 0.000 1.082 73 A CA 0.173 51.567 52.037 -1.072 0.000 0.786 73 A CB -0.140 18.262 19.000 -0.996 0.000 1.029 73 A HN 0.867 nan 8.150 nan 0.000 0.495 74 D N 0.280 120.349 120.400 -0.551 0.000 2.393 74 D HA 0.344 4.984 4.640 0.000 0.000 0.246 74 D C 1.195 177.127 176.300 -0.613 0.000 1.275 74 D CA 0.199 53.668 54.000 -0.886 0.000 0.979 74 D CB 0.247 40.583 40.800 -0.773 0.000 1.101 74 D HN 0.524 nan 8.370 nan 0.000 0.505 75 A N 0.389 122.854 122.820 -0.590 0.000 1.997 75 A HA -0.271 4.050 4.320 0.000 0.000 0.221 75 A C 1.530 178.943 177.584 -0.285 0.000 1.172 75 A CA 1.572 53.381 52.037 -0.380 0.000 0.645 75 A CB -0.799 18.012 19.000 -0.315 0.000 0.813 75 A HN 0.593 nan 8.150 nan 0.000 0.454 76 N N -0.565 117.972 118.700 -0.273 0.000 2.383 76 N HA 0.185 4.926 4.740 0.000 0.000 0.192 76 N C 1.024 176.416 175.510 -0.198 0.000 1.141 76 N CA 0.907 53.840 53.050 -0.196 0.000 0.851 76 N CB -0.001 38.394 38.487 -0.154 0.000 0.976 76 N HN 0.661 nan 8.380 nan 0.000 0.465 77 G N 0.878 109.517 108.800 -0.268 0.000 2.221 77 G HA2 -0.283 3.677 3.960 0.000 0.000 0.265 77 G HA3 -0.283 3.677 3.960 0.000 0.000 0.265 77 G C -0.334 174.410 174.900 -0.260 0.000 1.041 77 G CA 0.088 45.022 45.100 -0.277 0.000 0.807 77 G HN 0.425 nan 8.290 nan 0.000 0.502 78 E N -1.137 118.895 120.200 -0.280 0.000 2.212 78 E HA 0.519 4.870 4.350 0.000 0.000 0.268 78 E C -0.828 175.602 176.600 -0.283 0.000 0.902 78 E CA -1.000 55.286 56.400 -0.189 0.000 0.779 78 E CB 1.244 30.894 29.700 -0.083 0.000 1.172 78 E HN 0.235 nan 8.360 nan 0.000 0.409 79 Y N 1.815 122.049 120.300 -0.110 0.000 2.365 79 Y HA 0.075 4.625 4.550 0.000 0.000 0.340 79 Y C 0.237 176.111 175.900 -0.042 0.000 1.016 79 Y CA -0.322 57.661 58.100 -0.196 0.000 1.196 79 Y CB 0.840 39.204 38.460 -0.160 0.000 1.167 79 Y HN 0.196 nan 8.280 nan 0.000 0.509 80 Q N 4.055 123.906 119.800 0.085 0.000 2.456 80 Q HA 0.083 4.423 4.340 0.000 0.000 0.234 80 Q C 0.223 176.412 176.000 0.314 0.000 1.061 80 Q CA -0.245 55.666 55.803 0.180 0.000 0.896 80 Q CB 0.797 29.646 28.738 0.184 0.000 1.233 80 Q HN 0.795 nan 8.270 nan 0.000 0.506 81 D N 0.310 120.941 120.400 0.384 0.000 2.305 81 D HA -0.044 4.597 4.640 0.000 0.000 0.206 81 D C 0.389 176.865 176.300 0.292 0.000 0.974 81 D CA 0.109 54.386 54.000 0.462 0.000 0.871 81 D CB 0.093 41.120 40.800 0.378 0.000 0.947 81 D HN 0.289 nan 8.370 nan 0.000 0.516 82 A N 0.754 123.699 122.820 0.208 0.000 2.899 82 A HA 0.109 4.429 4.320 0.000 0.000 0.287 82 A C -0.572 177.109 177.584 0.162 0.000 1.715 82 A CA -0.440 51.689 52.037 0.154 0.000 1.393 82 A CB -1.659 17.402 19.000 0.103 0.000 1.070 82 A HN 0.286 nan 8.150 nan 0.000 0.587 83 Y N 2.762 123.116 120.300 0.091 0.000 2.620 83 Y HA 0.213 4.763 4.550 0.000 0.000 0.330 83 Y C 0.373 176.311 175.900 0.064 0.000 1.186 83 Y CA 1.118 59.270 58.100 0.087 0.000 1.467 83 Y CB 0.299 38.808 38.460 0.082 0.000 1.262 83 Y HN 0.687 nan 8.280 nan 0.000 0.550 84 N N 5.864 124.340 118.700 -0.374 0.000 2.718 84 N HA 0.057 4.797 4.740 0.000 0.000 0.260 84 N C -0.500 174.838 175.510 -0.285 0.000 1.089 84 N CA -0.416 52.527 53.050 -0.178 0.000 1.021 84 N CB 0.839 39.288 38.487 -0.063 0.000 1.618 84 N HN 0.836 nan 8.380 nan 0.000 0.554 85 L N 2.020 123.146 121.223 -0.162 0.000 2.549 85 L HA 0.023 4.363 4.340 0.000 0.000 0.229 85 L C 1.584 178.417 176.870 -0.062 0.000 1.158 85 L CA 0.842 55.615 54.840 -0.112 0.000 0.842 85 L CB 0.050 42.113 42.059 0.007 0.000 0.952 85 L HN 0.564 nan 8.230 nan 0.000 0.452 86 E N -0.386 119.784 120.200 -0.051 0.000 2.299 86 E HA -0.032 4.318 4.350 0.000 0.000 0.193 86 E C 0.330 176.913 176.600 -0.027 0.000 0.998 86 E CA -0.151 56.235 56.400 -0.024 0.000 0.851 86 E CB 0.191 29.886 29.700 -0.008 0.000 0.795 86 E HN 0.437 nan 8.360 nan 0.000 0.492 87 N N 0.666 119.331 118.700 -0.058 0.000 2.407 87 N HA -0.050 4.690 4.740 0.000 0.000 0.250 87 N C 0.594 176.101 175.510 -0.005 0.000 1.236 87 N CA 0.358 53.387 53.050 -0.036 0.000 0.879 87 N CB 0.925 39.369 38.487 -0.072 0.000 1.088 87 N HN 0.065 nan 8.380 nan 0.000 0.450 88 A N 1.885 124.730 122.820 0.043 0.000 1.940 88 A HA -0.091 4.229 4.320 0.000 0.000 0.219 88 A C 0.504 178.178 177.584 0.149 0.000 1.176 88 A CA 1.243 53.332 52.037 0.086 0.000 0.631 88 A CB -0.223 18.832 19.000 0.091 0.000 0.814 88 A HN 0.605 nan 8.150 nan 0.000 0.446 89 F N -0.550 119.376 119.950 -0.040 0.000 2.569 89 F HA 0.532 5.059 4.527 0.000 0.000 0.312 89 F C -1.330 174.436 175.800 -0.057 0.000 1.109 89 F CA -1.296 56.672 58.000 -0.054 0.000 0.919 89 F CB 1.493 40.448 39.000 -0.075 0.000 1.211 89 F HN -0.021 nan 8.300 nan 0.000 0.446 90 N N 2.937 121.102 118.700 -0.893 0.000 2.284 90 N HA 0.220 4.960 4.740 0.000 0.000 0.300 90 N C -0.227 174.720 175.510 -0.939 0.000 1.047 90 N CA -0.416 52.262 53.050 -0.619 0.000 0.821 90 N CB 2.200 40.473 38.487 -0.356 0.000 1.337 90 N HN 0.580 nan 8.380 nan 0.000 0.482 91 S N 0.560 116.080 115.700 -0.301 0.000 2.489 91 S HA 0.076 4.546 4.470 0.000 0.000 0.228 91 S C 0.226 174.902 174.600 0.125 0.000 0.995 91 S CA 0.398 58.474 58.200 -0.206 0.000 0.934 91 S CB -0.060 62.886 63.200 -0.424 0.000 0.771 91 S HN 0.507 nan 8.310 nan 0.000 0.522 92 F N 1.009 121.128 119.950 0.282 0.000 2.450 92 F HA 0.675 5.202 4.527 0.000 0.000 0.332 92 F C 0.308 176.234 175.800 0.209 0.000 1.093 92 F CA -0.391 57.846 58.000 0.395 0.000 1.003 92 F CB 1.294 40.551 39.000 0.429 0.000 1.151 92 F HN 0.010 nan 8.300 nan 0.000 0.474 93 G N 4.510 112.872 108.800 -0.730 0.000 2.660 93 G HA2 0.614 4.574 3.960 0.000 0.000 0.290 93 G HA3 0.614 4.574 3.960 0.000 0.000 0.290 93 G C -1.949 172.419 174.900 -0.886 0.000 1.432 93 G CA -1.116 43.638 45.100 -0.576 0.000 0.807 93 G HN 0.677 nan 8.290 nan 0.000 0.485 94 R N -0.523 119.644 120.500 -0.554 0.000 2.686 94 R HA 0.799 5.139 4.340 0.000 0.000 0.286 94 R C -0.870 174.920 176.300 -0.849 0.000 0.969 94 R CA -0.701 55.051 56.100 -0.579 0.000 0.898 94 R CB 2.509 32.763 30.300 -0.077 0.000 1.183 94 R HN 0.623 nan 8.270 nan 0.000 0.456 95 T N -0.189 113.834 114.554 -0.886 0.000 2.681 95 T HA 0.852 5.202 4.350 0.000 0.000 0.296 95 T C -1.783 172.665 174.700 -0.420 0.000 1.157 95 T CA -0.403 61.136 62.100 -0.936 0.000 1.025 95 T CB 1.923 70.422 68.868 -0.615 0.000 1.441 95 T HN 0.713 nan 8.240 nan 0.000 0.504 96 A N 0.882 123.663 122.820 -0.066 0.000 2.612 96 A HA 0.717 5.038 4.320 0.000 0.000 0.293 96 A C -0.352 177.375 177.584 0.239 0.000 1.075 96 A CA -0.410 51.755 52.037 0.213 0.000 0.680 96 A CB 0.964 20.278 19.000 0.524 0.000 1.279 96 A HN 1.158 nan 8.150 nan 0.000 0.411 97 T N 0.136 114.816 114.554 0.210 0.000 2.817 97 T HA 0.551 4.901 4.350 0.000 0.000 0.293 97 T C 0.551 175.224 174.700 -0.045 0.000 0.964 97 T CA 0.288 62.474 62.100 0.143 0.000 1.085 97 T CB 0.533 69.490 68.868 0.148 0.000 0.921 97 T HN 1.550 nan 8.240 nan 0.000 0.502 98 T N 0.809 115.334 114.554 -0.048 0.000 2.940 98 T HA 0.169 4.519 4.350 0.000 0.000 0.309 98 T C 0.686 175.300 174.700 -0.143 0.000 1.056 98 T CA -0.594 61.417 62.100 -0.148 0.000 1.137 98 T CB -0.139 68.720 68.868 -0.015 0.000 0.976 98 T HN 0.526 nan 8.240 nan 0.000 0.547 99 F N 0.400 120.379 119.950 0.049 0.000 2.722 99 F HA 0.056 4.583 4.527 0.000 0.000 0.298 99 F C 2.100 177.918 175.800 0.029 0.000 1.175 99 F CA 0.108 58.125 58.000 0.029 0.000 1.462 99 F CB -0.132 38.868 39.000 0.000 0.000 1.111 99 F HN 0.675 nan 8.300 nan 0.000 0.592 100 D N 0.120 120.614 120.400 0.157 0.000 2.799 100 D HA 0.078 4.718 4.640 0.000 0.000 0.267 100 D C 2.261 178.604 176.300 0.072 0.000 1.468 100 D CA 1.020 55.084 54.000 0.106 0.000 1.077 100 D CB -0.417 40.434 40.800 0.085 0.000 1.065 100 D HN -0.000 nan 8.370 nan 0.000 0.359 101 A N -0.202 122.647 122.820 0.049 0.000 1.933 101 A HA 0.197 4.517 4.320 0.000 0.000 0.218 101 A C 1.818 179.410 177.584 0.013 0.000 1.175 101 A CA 2.320 54.374 52.037 0.029 0.000 0.628 101 A CB -0.891 18.119 19.000 0.017 0.000 0.814 101 A HN 0.808 nan 8.150 nan 0.000 0.444 102 G N -1.117 107.692 108.800 0.015 0.000 2.137 102 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 102 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 102 G C -0.082 174.806 174.900 -0.019 0.000 1.002 102 G CA 0.494 45.596 45.100 0.002 0.000 0.702 102 G HN 0.763 nan 8.290 nan 0.000 0.515 103 E N 0.395 120.581 120.200 -0.024 0.000 2.166 103 E HA 0.555 4.905 4.350 0.000 0.000 0.275 103 E C 0.759 177.356 176.600 -0.005 0.000 0.941 103 E CA -1.343 54.999 56.400 -0.096 0.000 0.784 103 E CB 0.774 30.400 29.700 -0.123 0.000 1.115 103 E HN 0.425 nan 8.360 nan 0.000 0.399 104 W N 2.839 124.124 121.300 -0.026 0.000 2.509 104 W HA 0.639 5.299 4.660 0.000 0.000 0.351 104 W C -1.035 175.449 176.519 -0.057 0.000 1.107 104 W CA -0.880 56.438 57.345 -0.044 0.000 1.264 104 W CB 0.812 30.231 29.460 -0.070 0.000 1.312 104 W HN 0.502 nan 8.180 nan 0.000 0.608 105 T N -0.160 114.586 114.554 0.319 0.000 2.916 105 T HA 0.735 5.085 4.350 0.000 0.000 0.305 105 T C -1.289 173.502 174.700 0.153 0.000 1.119 105 T CA -0.870 61.301 62.100 0.117 0.000 1.008 105 T CB 2.149 70.994 68.868 -0.038 0.000 1.129 105 T HN 0.509 nan 8.240 nan 0.000 0.480 106 L N 2.157 123.412 121.223 0.054 0.000 2.401 106 L HA 0.534 4.874 4.340 0.000 0.000 0.266 106 L C -0.607 176.121 176.870 -0.238 0.000 0.991 106 L CA -1.001 53.813 54.840 -0.043 0.000 0.818 106 L CB 2.230 44.331 42.059 0.070 0.000 1.321 106 L HN 0.735 nan 8.230 nan 0.000 0.413 107 H N 1.469 120.576 119.070 0.062 0.000 2.638 107 H HA 0.505 5.061 4.556 0.000 0.000 0.317 107 H C -0.608 174.760 175.328 0.066 0.000 1.006 107 H CA -0.141 55.957 56.048 0.083 0.000 1.222 107 H CB 2.153 31.968 29.762 0.087 0.000 1.419 107 H HN 0.537 nan 8.280 nan 0.000 0.489 108 T N 1.569 116.205 114.554 0.138 0.000 2.645 108 T HA 0.443 4.793 4.350 0.000 0.000 0.300 108 T C -0.927 173.763 174.700 -0.017 0.000 1.210 108 T CA -0.500 61.663 62.100 0.104 0.000 1.034 108 T CB 1.165 70.101 68.868 0.114 0.000 1.537 108 T HN 0.341 nan 8.240 nan 0.000 0.492 109 V N 0.152 120.040 119.914 -0.043 0.000 2.881 109 V HA 0.715 4.835 4.120 0.000 0.000 0.316 109 V C 0.013 175.995 176.094 -0.185 0.000 1.070 109 V CA -1.086 61.079 62.300 -0.225 0.000 0.976 109 V CB 1.417 32.988 31.823 -0.419 0.000 1.038 109 V HN 0.947 nan 8.190 nan 0.000 0.446 110 K N 3.385 123.635 120.400 -0.249 0.000 2.412 110 K HA 0.316 4.636 4.320 0.000 0.000 0.281 110 K C -2.318 174.065 176.600 -0.361 0.000 1.027 110 K CA -1.397 54.657 56.287 -0.388 0.000 0.989 110 K CB 0.716 32.912 32.500 -0.507 0.000 0.935 110 K HN 0.677 nan 8.250 nan 0.000 0.475 111 P HA 0.078 nan 4.420 nan 0.000 0.275 111 P C -0.207 176.905 177.300 -0.313 0.000 1.228 111 P CA -0.367 62.532 63.100 -0.334 0.000 0.786 111 P CB 1.083 32.595 31.700 -0.314 0.000 0.927 112 G N 1.572 110.183 108.800 -0.314 0.000 2.616 112 G HA2 0.322 4.282 3.960 0.000 0.000 0.268 112 G HA3 0.322 4.282 3.960 0.000 0.000 0.268 112 G C -0.342 174.439 174.900 -0.199 0.000 1.213 112 G CA -0.567 44.392 45.100 -0.235 0.000 0.926 112 G HN 0.368 nan 8.290 nan 0.000 0.523 113 V N -0.303 119.538 119.914 -0.121 0.000 2.715 113 V HA 0.289 4.409 4.120 0.000 0.000 0.299 113 V C 0.283 176.345 176.094 -0.053 0.000 1.054 113 V CA -0.091 62.175 62.300 -0.057 0.000 1.077 113 V CB 1.276 33.088 31.823 -0.019 0.000 0.972 113 V HN 0.398 nan 8.190 nan 0.000 0.484 114 V N 4.452 124.370 119.914 0.006 0.000 2.735 114 V HA 0.475 4.595 4.120 0.000 0.000 0.310 114 V C -0.227 175.918 176.094 0.084 0.000 1.061 114 V CA -1.062 61.266 62.300 0.046 0.000 0.913 114 V CB 2.408 34.288 31.823 0.095 0.000 1.005 114 V HN 0.876 nan 8.190 nan 0.000 0.428 115 N N 3.282 122.020 118.700 0.064 0.000 2.518 115 N HA 0.263 5.003 4.740 0.000 0.000 0.283 115 N C -0.066 175.474 175.510 0.049 0.000 1.119 115 N CA -0.412 52.668 53.050 0.049 0.000 0.983 115 N CB 0.897 39.402 38.487 0.030 0.000 1.139 115 N HN 0.889 nan 8.380 nan 0.000 0.465 116 N N 0.203 118.919 118.700 0.027 0.000 2.255 116 N HA 0.055 4.795 4.740 0.000 0.000 0.253 116 N C 0.730 176.241 175.510 0.001 0.000 1.313 116 N CA -0.100 52.952 53.050 0.003 0.000 0.912 116 N CB -0.037 38.438 38.487 -0.020 0.000 1.145 116 N HN 0.437 nan 8.380 nan 0.000 0.511 117 A N -1.235 121.578 122.820 -0.011 0.000 2.067 117 A HA 0.175 4.495 4.320 0.000 0.000 0.219 117 A C 1.929 179.511 177.584 -0.002 0.000 1.158 117 A CA 1.513 53.546 52.037 -0.006 0.000 0.661 117 A CB -1.109 17.883 19.000 -0.013 0.000 0.801 117 A HN 0.866 nan 8.150 nan 0.000 0.452 118 A N -1.878 120.940 122.820 -0.004 0.000 2.251 118 A HA 0.434 4.755 4.320 0.000 0.000 0.209 118 A C 1.691 179.277 177.584 0.002 0.000 1.187 118 A CA 1.086 53.123 52.037 -0.001 0.000 0.823 118 A CB -0.740 18.257 19.000 -0.004 0.000 0.846 118 A HN 1.762 nan 8.150 nan 0.000 0.486 119 G N -1.528 107.275 108.800 0.005 0.000 2.157 119 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 119 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 119 G C 0.129 175.035 174.900 0.009 0.000 0.979 119 G CA 0.108 45.213 45.100 0.008 0.000 0.650 119 G HN 0.782 nan 8.290 nan 0.000 0.529 120 V N 3.129 123.047 119.914 0.008 0.000 2.432 120 V HA 0.400 4.520 4.120 0.000 0.000 0.271 120 V C -1.285 174.820 176.094 0.018 0.000 1.046 120 V CA -1.461 60.844 62.300 0.009 0.000 0.945 120 V CB 1.253 33.078 31.823 0.003 0.000 0.992 120 V HN 0.220 nan 8.190 nan 0.000 0.471 121 P HA 0.093 nan 4.420 nan 0.000 0.264 121 P C -0.505 176.828 177.300 0.055 0.000 1.193 121 P CA 0.222 63.344 63.100 0.037 0.000 0.763 121 P CB 0.510 32.227 31.700 0.028 0.000 0.810 122 M N 2.180 121.834 119.600 0.090 0.000 2.314 122 M HA 0.470 4.950 4.480 0.000 0.000 0.342 122 M C 0.837 177.264 176.300 0.213 0.000 1.171 122 M CA -0.777 54.606 55.300 0.139 0.000 1.098 122 M CB 1.402 34.084 32.600 0.136 0.000 1.559 122 M HN 0.313 nan 8.290 nan 0.000 0.459 123 A N 2.809 125.802 122.820 0.288 0.000 2.466 123 A HA 0.395 4.716 4.320 0.000 0.000 0.238 123 A C -2.408 175.420 177.584 0.408 0.000 1.074 123 A CA -1.065 51.173 52.037 0.335 0.000 0.774 123 A CB -0.857 18.358 19.000 0.358 0.000 1.015 123 A HN 0.442 nan 8.150 nan 0.000 0.498 124 P HA 0.168 nan 4.420 nan 0.000 0.264 124 P C -0.617 176.797 177.300 0.190 0.000 1.193 124 P CA 0.877 64.072 63.100 0.158 0.000 0.763 124 P CB 0.284 32.025 31.700 0.068 0.000 0.810 125 H N 1.505 120.509 119.070 -0.110 0.000 3.046 125 H HA 0.522 5.078 4.556 0.000 0.000 0.361 125 H C -1.458 173.716 175.328 -0.256 0.000 1.235 125 H CA -1.075 54.704 56.048 -0.448 0.000 1.146 125 H CB 0.768 29.983 29.762 -0.912 0.000 1.859 125 H HN 0.166 nan 8.280 nan 0.000 0.548 126 I N 2.542 122.951 120.570 -0.268 0.000 2.362 126 I HA 0.126 4.296 4.170 0.000 0.000 0.289 126 I C -0.185 175.915 176.117 -0.028 0.000 0.994 126 I CA -0.773 60.437 61.300 -0.150 0.000 1.158 126 I CB 1.266 39.170 38.000 -0.160 0.000 1.315 126 I HN 0.399 nan 8.210 nan 0.000 0.451 127 N N 7.869 126.653 118.700 0.139 0.000 2.475 127 N HA 0.369 5.109 4.740 0.000 0.000 0.267 127 N C -0.615 175.013 175.510 0.196 0.000 1.169 127 N CA 0.234 53.424 53.050 0.234 0.000 0.947 127 N CB 1.477 40.179 38.487 0.359 0.000 1.061 127 N HN 0.442 nan 8.380 nan 0.000 0.466 128 I N 0.880 121.573 120.570 0.206 0.000 2.569 128 I HA 0.214 4.384 4.170 0.000 0.000 0.296 128 I C -0.139 176.110 176.117 0.221 0.000 1.028 128 I CA -0.588 60.794 61.300 0.136 0.000 1.082 128 I CB 1.809 39.860 38.000 0.085 0.000 1.264 128 I HN 0.235 nan 8.210 nan 0.000 0.429 129 S N 5.969 121.746 115.700 0.128 0.000 2.519 129 S HA 0.571 5.041 4.470 0.000 0.000 0.309 129 S C -0.877 173.658 174.600 -0.108 0.000 1.100 129 S CA -0.464 57.760 58.200 0.039 0.000 1.059 129 S CB 1.757 65.051 63.200 0.157 0.000 1.008 129 S HN 0.393 nan 8.310 nan 0.000 0.478 130 L N 4.135 125.189 121.223 -0.281 0.000 2.313 130 L HA 0.765 5.106 4.340 0.000 0.000 0.283 130 L C -1.817 174.831 176.870 -0.371 0.000 1.013 130 L CA -0.190 54.526 54.840 -0.208 0.000 0.816 130 L CB 0.230 42.214 42.059 -0.125 0.000 1.236 130 L HN 0.519 nan 8.230 nan 0.000 0.419 131 F N 4.213 124.179 119.950 0.025 0.000 2.546 131 F HA 0.928 5.455 4.527 0.000 0.000 0.320 131 F C 0.239 176.084 175.800 0.076 0.000 1.076 131 F CA -0.160 57.891 58.000 0.085 0.000 0.928 131 F CB 2.155 41.289 39.000 0.224 0.000 1.189 131 F HN 0.740 nan 8.300 nan 0.000 0.465 132 A N 1.780 124.727 122.820 0.211 0.000 2.569 132 A HA 0.552 4.872 4.320 0.000 0.000 0.292 132 A C -0.923 176.701 177.584 0.066 0.000 1.032 132 A CA -1.089 51.024 52.037 0.126 0.000 0.669 132 A CB 0.996 20.055 19.000 0.098 0.000 1.290 132 A HN 0.844 nan 8.150 nan 0.000 0.422 133 R N 0.437 120.959 120.500 0.037 0.000 2.474 133 R HA 0.248 4.588 4.340 0.000 0.000 0.290 133 R C 1.299 177.604 176.300 0.008 0.000 0.918 133 R CA 2.400 58.501 56.100 0.001 0.000 1.130 133 R CB -0.220 30.067 30.300 -0.021 0.000 0.881 133 R HN 2.531 nan 8.270 nan 0.000 0.416 134 G N 3.820 112.618 108.800 -0.004 0.000 2.179 134 G HA2 -0.279 3.682 3.960 0.000 0.000 0.260 134 G HA3 -0.279 3.682 3.960 0.000 0.000 0.260 134 G C 0.191 175.077 174.900 -0.023 0.000 0.977 134 G CA 0.273 45.367 45.100 -0.009 0.000 0.641 134 G HN 0.593 nan 8.290 nan 0.000 0.533 135 I N 1.710 122.265 120.570 -0.025 0.000 2.337 135 I HA 0.247 4.417 4.170 0.000 0.000 0.285 135 I C 0.910 177.001 176.117 -0.044 0.000 1.041 135 I CA -0.896 60.365 61.300 -0.064 0.000 1.199 135 I CB 1.076 39.020 38.000 -0.092 0.000 1.370 135 I HN -0.059 nan 8.210 nan 0.000 0.470 136 N N 5.305 123.971 118.700 -0.057 0.000 2.270 136 N HA 0.093 4.833 4.740 0.000 0.000 0.181 136 N C 0.309 175.801 175.510 -0.030 0.000 1.016 136 N CA 1.138 54.168 53.050 -0.032 0.000 0.870 136 N CB 0.855 39.321 38.487 -0.036 0.000 0.979 136 N HN 0.514 nan 8.380 nan 0.000 0.431 137 I N 1.559 122.073 120.570 -0.093 0.000 2.582 137 I HA 0.098 4.269 4.170 0.000 0.000 0.292 137 I C -0.280 175.659 176.117 -0.296 0.000 1.066 137 I CA -0.920 60.302 61.300 -0.130 0.000 1.053 137 I CB 1.559 39.454 38.000 -0.175 0.000 1.241 137 I HN 0.121 nan 8.210 nan 0.000 0.421 138 H N 6.504 125.308 119.070 -0.442 0.000 2.852 138 H HA 0.205 4.761 4.556 0.000 0.000 0.362 138 H C -1.313 173.578 175.328 -0.728 0.000 1.122 138 H CA -0.270 55.298 56.048 -0.799 0.000 1.419 138 H CB 0.435 29.274 29.762 -1.538 0.000 1.401 138 H HN 0.460 nan 8.280 nan 0.000 0.609 139 L N 3.320 124.139 121.223 -0.672 0.000 2.282 139 L HA 0.201 4.541 4.340 0.000 0.000 0.288 139 L C 0.351 177.004 176.870 -0.363 0.000 1.033 139 L CA -0.624 53.824 54.840 -0.654 0.000 0.807 139 L CB 0.860 42.271 42.059 -1.080 0.000 1.209 139 L HN 0.540 nan 8.230 nan 0.000 0.423 140 H N 1.750 120.817 119.070 -0.004 0.000 2.580 140 H HA 0.420 4.976 4.556 0.000 0.000 0.322 140 H C -0.177 175.428 175.328 0.463 0.000 1.082 140 H CA -0.003 56.203 56.048 0.263 0.000 1.383 140 H CB 2.059 32.010 29.762 0.315 0.000 1.450 140 H HN 0.518 nan 8.280 nan 0.000 0.505 141 T N 2.294 117.208 114.554 0.600 0.000 2.754 141 T HA 0.502 4.853 4.350 0.000 0.000 0.296 141 T C -0.863 174.132 174.700 0.492 0.000 1.205 141 T CA -0.786 61.615 62.100 0.502 0.000 1.009 141 T CB 1.836 70.929 68.868 0.375 0.000 1.368 141 T HN 0.611 nan 8.240 nan 0.000 0.509 142 R N 0.970 121.724 120.500 0.424 0.000 2.686 142 R HA 0.616 4.956 4.340 0.000 0.000 0.283 142 R C -1.295 174.892 176.300 -0.188 0.000 0.978 142 R CA -0.825 55.360 56.100 0.143 0.000 0.897 142 R CB 2.045 32.432 30.300 0.145 0.000 1.192 142 R HN 0.510 nan 8.270 nan 0.000 0.457 143 L N 3.573 124.466 121.223 -0.549 0.000 2.276 143 L HA 0.460 4.800 4.340 0.000 0.000 0.286 143 L C -1.403 174.918 176.870 -0.915 0.000 1.024 143 L CA -0.459 53.760 54.840 -1.037 0.000 0.826 143 L CB 0.352 41.774 42.059 -1.062 0.000 1.211 143 L HN 0.579 nan 8.230 nan 0.000 0.422 144 Y N 3.732 123.645 120.300 -0.645 0.000 2.618 144 Y HA 0.550 5.100 4.550 0.000 0.000 0.326 144 Y C -0.609 174.869 175.900 -0.703 0.000 1.168 144 Y CA -0.325 57.464 58.100 -0.519 0.000 1.269 144 Y CB 1.413 39.788 38.460 -0.142 0.000 1.388 144 Y HN 0.342 nan 8.280 nan 0.000 0.528 145 F N 0.556 120.548 119.950 0.069 0.000 2.493 145 F HA 0.204 4.732 4.527 0.000 0.000 0.329 145 F C 0.643 176.508 175.800 0.109 0.000 1.126 145 F CA -1.188 56.786 58.000 -0.042 0.000 0.937 145 F CB 1.256 40.121 39.000 -0.225 0.000 1.146 145 F HN 0.536 nan 8.300 nan 0.000 0.442 146 D N 0.007 120.612 120.400 0.342 0.000 2.351 146 D HA -0.180 4.460 4.640 0.000 0.000 0.216 146 D C 0.730 177.162 176.300 0.220 0.000 0.968 146 D CA 0.898 55.045 54.000 0.245 0.000 0.899 146 D CB -0.446 40.479 40.800 0.207 0.000 0.907 146 D HN 0.553 nan 8.370 nan 0.000 0.514 147 D N -0.286 120.285 120.400 0.285 0.000 2.358 147 D HA -0.009 4.631 4.640 0.000 0.000 0.224 147 D C 0.199 176.587 176.300 0.146 0.000 1.123 147 D CA -0.130 53.986 54.000 0.193 0.000 0.833 147 D CB -0.148 40.772 40.800 0.200 0.000 0.946 147 D HN 0.077 nan 8.370 nan 0.000 0.505 148 E N 0.225 120.524 120.200 0.164 0.000 3.167 148 E HA 0.320 4.670 4.350 0.000 0.000 0.210 148 E C 1.035 177.693 176.600 0.098 0.000 1.004 148 E CA -0.293 56.183 56.400 0.126 0.000 1.256 148 E CB 0.948 30.751 29.700 0.171 0.000 1.193 148 E HN 0.284 nan 8.360 nan 0.000 0.448 149 A N 0.690 123.557 122.820 0.078 0.000 1.892 149 A HA -0.287 4.033 4.320 0.000 0.000 0.218 149 A C 2.138 179.741 177.584 0.031 0.000 1.188 149 A CA 1.556 53.623 52.037 0.050 0.000 0.631 149 A CB -0.209 18.817 19.000 0.043 0.000 0.822 149 A HN 0.255 nan 8.150 nan 0.000 0.447 150 Q N -0.876 118.942 119.800 0.031 0.000 2.030 150 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 150 Q C 2.499 178.512 176.000 0.021 0.000 0.986 150 Q CA 1.748 57.563 55.803 0.021 0.000 0.843 150 Q CB -0.416 28.334 28.738 0.019 0.000 0.904 150 Q HN 0.694 nan 8.270 nan 0.000 0.420 151 A N 1.319 124.160 122.820 0.036 0.000 1.883 151 A HA -0.254 4.066 4.320 0.000 0.000 0.217 151 A C 1.754 179.356 177.584 0.030 0.000 1.186 151 A CA 1.796 53.860 52.037 0.046 0.000 0.624 151 A CB -0.712 18.334 19.000 0.076 0.000 0.822 151 A HN 0.351 nan 8.150 nan 0.000 0.444 152 N N 0.706 119.418 118.700 0.020 0.000 2.069 152 N HA -0.165 4.575 4.740 0.000 0.000 0.191 152 N C 1.843 177.299 175.510 -0.091 0.000 1.031 152 N CA 1.752 54.756 53.050 -0.077 0.000 0.852 152 N CB -0.764 37.677 38.487 -0.076 0.000 1.018 152 N HN 0.487 nan 8.380 nan 0.000 0.423 153 A N 0.899 123.693 122.820 -0.043 0.000 1.978 153 A HA -0.136 4.184 4.320 0.000 0.000 0.220 153 A C 1.920 179.483 177.584 -0.034 0.000 1.170 153 A CA 1.495 53.510 52.037 -0.036 0.000 0.636 153 A CB -0.267 18.724 19.000 -0.015 0.000 0.810 153 A HN 0.300 nan 8.150 nan 0.000 0.448 154 K N -1.648 118.738 120.400 -0.024 0.000 2.358 154 K HA 0.133 4.453 4.320 0.000 0.000 0.197 154 K C 0.064 176.653 176.600 -0.018 0.000 1.025 154 K CA -0.292 55.985 56.287 -0.016 0.000 1.104 154 K CB 0.034 32.533 32.500 -0.002 0.000 0.855 154 K HN 0.405 nan 8.250 nan 0.000 0.531 155 C N 3.742 123.018 119.300 -0.039 0.000 2.651 155 C HA 0.100 4.560 4.460 0.000 0.000 0.410 155 C C -0.889 174.076 174.990 -0.042 0.000 1.372 155 C CA -1.844 57.154 59.018 -0.032 0.000 1.707 155 C CB 0.387 28.078 27.740 -0.081 0.000 2.501 155 C HN 0.346 nan 8.230 nan 0.000 0.598 156 P HA -0.078 nan 4.420 nan 0.000 0.225 156 P C 1.383 178.655 177.300 -0.047 0.000 1.148 156 P CA 1.263 64.345 63.100 -0.031 0.000 0.779 156 P CB 0.126 31.812 31.700 -0.024 0.000 0.780 157 V N 0.044 119.918 119.914 -0.065 0.000 2.379 157 V HA -0.118 4.002 4.120 0.000 0.000 0.243 157 V C 2.751 178.821 176.094 -0.039 0.000 1.035 157 V CA 1.085 63.326 62.300 -0.099 0.000 1.035 157 V CB -1.005 30.698 31.823 -0.200 0.000 0.673 157 V HN -0.011 nan 8.190 nan 0.000 0.457 158 L N 0.507 121.681 121.223 -0.083 0.000 2.042 158 L HA -0.192 4.148 4.340 0.000 0.000 0.210 158 L C 2.215 179.061 176.870 -0.041 0.000 1.076 158 L CA 1.510 56.287 54.840 -0.104 0.000 0.749 158 L CB -0.667 41.208 42.059 -0.307 0.000 0.893 158 L HN 0.401 nan 8.230 nan 0.000 0.432 159 N N -0.090 118.583 118.700 -0.044 0.000 2.520 159 N HA -0.094 4.646 4.740 0.000 0.000 0.185 159 N C 1.660 177.172 175.510 0.004 0.000 1.068 159 N CA 0.787 53.824 53.050 -0.022 0.000 0.911 159 N CB -0.180 38.292 38.487 -0.024 0.000 0.961 159 N HN 0.334 nan 8.380 nan 0.000 0.446 160 L N 0.013 121.248 121.223 0.021 0.000 2.478 160 L HA 0.122 4.462 4.340 0.000 0.000 0.223 160 L C 0.211 177.126 176.870 0.076 0.000 1.140 160 L CA 0.153 55.022 54.840 0.047 0.000 0.842 160 L CB -0.080 42.011 42.059 0.052 0.000 0.953 160 L HN 0.030 nan 8.230 nan 0.000 0.452 161 I N 0.439 121.058 120.570 0.081 0.000 2.421 161 I HA -0.072 4.098 4.170 0.000 0.000 0.291 161 I C 1.541 177.674 176.117 0.027 0.000 1.089 161 I CA 0.229 61.568 61.300 0.065 0.000 1.354 161 I CB 0.909 38.944 38.000 0.060 0.000 1.413 161 I HN 0.126 nan 8.210 nan 0.000 0.513 162 E N 4.555 124.769 120.200 0.024 0.000 2.038 162 E HA -0.187 4.163 4.350 0.000 0.000 0.195 162 E C 0.447 177.048 176.600 0.002 0.000 1.000 162 E CA 1.111 57.518 56.400 0.012 0.000 0.803 162 E CB 0.327 30.035 29.700 0.012 0.000 0.750 162 E HN 0.513 nan 8.360 nan 0.000 0.448 163 Q N 0.053 119.852 119.800 -0.003 0.000 2.294 163 Q HA 0.112 4.452 4.340 0.000 0.000 0.257 163 Q C -1.901 174.091 176.000 -0.014 0.000 0.955 163 Q CA -1.883 53.914 55.803 -0.009 0.000 0.936 163 Q CB 1.297 30.027 28.738 -0.013 0.000 1.188 163 Q HN 0.149 nan 8.270 nan 0.000 0.420 164 P HA -0.230 nan 4.420 nan 0.000 0.216 164 P C 1.204 178.491 177.300 -0.020 0.000 1.150 164 P CA 1.336 64.426 63.100 -0.018 0.000 0.837 164 P CB 0.335 32.026 31.700 -0.015 0.000 0.786 165 Q N -0.077 119.712 119.800 -0.020 0.000 2.181 165 Q HA -0.196 4.144 4.340 0.000 0.000 0.205 165 Q C 2.106 178.089 176.000 -0.029 0.000 0.980 165 Q CA 1.540 57.330 55.803 -0.022 0.000 0.862 165 Q CB -0.192 28.533 28.738 -0.022 0.000 0.905 165 Q HN 0.164 nan 8.270 nan 0.000 0.429 166 R N -0.290 120.190 120.500 -0.034 0.000 2.153 166 R HA 0.010 4.350 4.340 0.000 0.000 0.218 166 R C 2.317 178.590 176.300 -0.045 0.000 1.072 166 R CA 0.946 57.016 56.100 -0.049 0.000 0.990 166 R CB -0.082 30.184 30.300 -0.056 0.000 0.889 166 R HN 0.276 nan 8.270 nan 0.000 0.452 167 R N 1.139 121.620 120.500 -0.031 0.000 2.117 167 R HA -0.163 4.177 4.340 0.000 0.000 0.243 167 R C 1.864 178.155 176.300 -0.015 0.000 1.143 167 R CA 1.547 57.629 56.100 -0.030 0.000 0.968 167 R CB -0.165 30.106 30.300 -0.048 0.000 0.863 167 R HN 0.369 nan 8.270 nan 0.000 0.444 168 E N -0.257 119.937 120.200 -0.010 0.000 2.333 168 E HA -0.146 4.204 4.350 0.000 0.000 0.198 168 E C 1.781 178.404 176.600 0.038 0.000 1.007 168 E CA 1.505 57.913 56.400 0.013 0.000 0.845 168 E CB -0.082 29.621 29.700 0.004 0.000 0.766 168 E HN 0.498 nan 8.360 nan 0.000 0.507 169 T N -1.076 113.485 114.554 0.011 0.000 3.035 169 T HA -0.029 4.321 4.350 0.000 0.000 0.268 169 T C 1.589 176.371 174.700 0.136 0.000 1.109 169 T CA 0.503 62.603 62.100 0.002 0.000 1.119 169 T CB -0.076 68.735 68.868 -0.094 0.000 0.900 169 T HN 0.102 nan 8.240 nan 0.000 0.503 170 L N 0.654 121.999 121.223 0.203 0.000 2.667 170 L HA 0.392 4.732 4.340 0.000 0.000 0.232 170 L C -0.145 176.922 176.870 0.328 0.000 1.138 170 L CA -0.253 54.813 54.840 0.377 0.000 0.921 170 L CB 0.084 42.320 42.059 0.295 0.000 1.180 170 L HN 0.257 nan 8.230 nan 0.000 0.487 171 I N 1.166 121.901 120.570 0.275 0.000 2.330 171 I HA 0.321 4.491 4.170 0.000 0.000 0.286 171 I C 0.737 176.994 176.117 0.232 0.000 1.025 171 I CA -0.508 60.898 61.300 0.177 0.000 1.197 171 I CB 0.971 39.041 38.000 0.118 0.000 1.358 171 I HN -0.084 nan 8.210 nan 0.000 0.467 172 A N 6.406 129.314 122.820 0.147 0.000 2.462 172 A HA 0.212 4.532 4.320 0.000 0.000 0.243 172 A C 0.402 178.175 177.584 0.315 0.000 1.076 172 A CA -0.308 51.881 52.037 0.254 0.000 0.773 172 A CB 0.263 19.290 19.000 0.045 0.000 1.010 172 A HN 0.705 nan 8.150 nan 0.000 0.493 173 K N 2.141 122.720 120.400 0.298 0.000 2.264 173 K HA 0.225 4.546 4.320 0.000 0.000 0.277 173 K C 0.269 176.984 176.600 0.192 0.000 1.067 173 K CA -0.366 56.053 56.287 0.221 0.000 0.900 173 K CB 0.391 32.969 32.500 0.130 0.000 1.124 173 K HN 0.748 nan 8.250 nan 0.000 0.469 174 R N 3.918 124.497 120.500 0.133 0.000 2.489 174 R HA 0.110 4.450 4.340 0.000 0.000 0.287 174 R C -0.514 175.688 176.300 -0.163 0.000 1.053 174 R CA 0.002 55.960 56.100 -0.236 0.000 1.036 174 R CB -0.025 30.122 30.300 -0.256 0.000 0.966 174 R HN 0.927 nan 8.270 nan 0.000 0.432 175 C N 0.592 119.761 119.300 -0.219 0.000 3.311 175 C HA 0.624 5.084 4.460 0.000 0.000 0.366 175 C C -1.070 173.839 174.990 -0.134 0.000 1.694 175 C CA -1.084 57.859 59.018 -0.125 0.000 1.244 175 C CB 1.601 29.300 27.740 -0.068 0.000 2.038 175 C HN 0.744 nan 8.230 nan 0.000 0.436 176 E N 0.014 120.167 120.200 -0.078 0.000 2.248 176 E HA 0.618 4.968 4.350 0.000 0.000 0.267 176 E C -1.633 174.947 176.600 -0.034 0.000 0.877 176 E CA -0.464 55.901 56.400 -0.058 0.000 0.759 176 E CB 2.456 32.130 29.700 -0.043 0.000 1.182 176 E HN 0.495 nan 8.360 nan 0.000 0.418 177 V N 3.681 123.582 119.914 -0.021 0.000 2.350 177 V HA 0.096 4.216 4.120 0.000 0.000 0.285 177 V C -0.618 175.482 176.094 0.009 0.000 1.014 177 V CA -0.756 61.540 62.300 -0.006 0.000 0.831 177 V CB 1.184 33.005 31.823 -0.004 0.000 1.000 177 V HN 0.782 nan 8.190 nan 0.000 0.433 178 D N 4.445 124.849 120.400 0.008 0.000 2.697 178 D HA -0.210 4.430 4.640 0.000 0.000 0.235 178 D C 1.344 177.651 176.300 0.011 0.000 1.167 178 D CA 1.400 55.408 54.000 0.013 0.000 0.656 178 D CB -1.106 39.708 40.800 0.023 0.000 1.025 178 D HN 1.335 nan 8.370 nan 0.000 0.419 179 G N -0.328 108.474 108.800 0.003 0.000 2.245 179 G HA2 -0.407 3.553 3.960 0.000 0.000 0.264 179 G HA3 -0.407 3.553 3.960 0.000 0.000 0.264 179 G C 0.403 175.304 174.900 0.002 0.000 0.985 179 G CA 0.950 46.050 45.100 0.000 0.000 0.625 179 G HN 0.646 nan 8.290 nan 0.000 0.536 180 K N 1.323 121.730 120.400 0.012 0.000 2.143 180 K HA 0.485 4.805 4.320 0.000 0.000 0.272 180 K C 0.229 176.830 176.600 0.002 0.000 1.001 180 K CA -0.166 56.135 56.287 0.023 0.000 0.915 180 K CB 0.434 32.968 32.500 0.056 0.000 1.047 180 K HN 0.061 nan 8.250 nan 0.000 0.458 181 T N 2.309 116.862 114.554 -0.001 0.000 2.871 181 T HA 0.208 4.558 4.350 0.000 0.000 0.296 181 T C -0.285 174.391 174.700 -0.039 0.000 0.998 181 T CA -0.068 62.000 62.100 -0.054 0.000 1.162 181 T CB 0.683 69.529 68.868 -0.036 0.000 0.947 181 T HN 0.624 nan 8.240 nan 0.000 0.536 182 A N 3.367 126.104 122.820 -0.139 0.000 2.479 182 A HA 0.827 5.147 4.320 0.000 0.000 0.296 182 A C -1.719 175.729 177.584 -0.228 0.000 1.121 182 A CA -0.866 51.134 52.037 -0.062 0.000 0.743 182 A CB 1.326 20.307 19.000 -0.031 0.000 1.323 182 A HN 0.749 nan 8.150 nan 0.000 0.415 183 Y N -0.259 120.088 120.300 0.078 0.000 2.457 183 Y HA 0.604 5.154 4.550 0.000 0.000 0.343 183 Y C 0.222 176.151 175.900 0.048 0.000 0.994 183 Y CA -0.564 57.596 58.100 0.101 0.000 1.031 183 Y CB 1.914 40.489 38.460 0.191 0.000 1.246 183 Y HN 0.799 nan 8.280 nan 0.000 0.449 184 R N 3.048 123.658 120.500 0.184 0.000 2.254 184 R HA 0.486 4.826 4.340 0.000 0.000 0.318 184 R C -1.895 174.537 176.300 0.219 0.000 1.031 184 R CA -0.356 55.798 56.100 0.089 0.000 0.905 184 R CB 0.452 30.769 30.300 0.027 0.000 1.050 184 R HN 0.641 nan 8.270 nan 0.000 0.456 185 F N 4.907 124.861 119.950 0.007 0.000 2.532 185 F HA 0.334 4.861 4.527 0.000 0.000 0.365 185 F C -1.094 174.794 175.800 0.147 0.000 1.112 185 F CA -1.167 56.899 58.000 0.110 0.000 1.082 185 F CB 0.832 39.953 39.000 0.201 0.000 1.319 185 F HN 0.555 nan 8.300 nan 0.000 0.457 186 D N 5.682 125.954 120.400 -0.214 0.000 2.302 186 D HA 0.383 5.024 4.640 0.000 0.000 0.248 186 D C -0.073 176.002 176.300 -0.375 0.000 1.094 186 D CA 0.334 54.243 54.000 -0.152 0.000 0.897 186 D CB 1.895 42.725 40.800 0.051 0.000 1.200 186 D HN 0.396 nan 8.370 nan 0.000 0.429 187 I N 1.764 122.258 120.570 -0.128 0.000 2.433 187 I HA 0.310 4.481 4.170 0.000 0.000 0.292 187 I C 0.189 176.369 176.117 0.106 0.000 1.001 187 I CA -0.711 60.534 61.300 -0.091 0.000 1.119 187 I CB 1.430 39.461 38.000 0.050 0.000 1.289 187 I HN -0.044 nan 8.210 nan 0.000 0.438 188 R N 6.162 126.701 120.500 0.065 0.000 2.275 188 R HA 0.453 4.793 4.340 0.000 0.000 0.326 188 R C 0.662 177.066 176.300 0.172 0.000 0.973 188 R CA -0.483 55.694 56.100 0.128 0.000 0.854 188 R CB 1.495 31.814 30.300 0.031 0.000 1.156 188 R HN 0.670 nan 8.270 nan 0.000 0.487 189 I N 0.879 121.591 120.570 0.236 0.000 2.394 189 I HA -0.212 3.958 4.170 0.000 0.000 0.251 189 I C 0.915 177.181 176.117 0.248 0.000 1.136 189 I CA 1.421 62.904 61.300 0.305 0.000 1.425 189 I CB 0.109 38.190 38.000 0.136 0.000 1.079 189 I HN 0.511 nan 8.210 nan 0.000 0.425 190 Q N -0.359 119.522 119.800 0.135 0.000 2.353 190 Q HA 0.461 4.801 4.340 0.000 0.000 0.275 190 Q C -0.325 175.697 176.000 0.036 0.000 1.029 190 Q CA 0.150 56.002 55.803 0.080 0.000 0.848 190 Q CB 2.114 30.886 28.738 0.058 0.000 1.390 190 Q HN 0.288 nan 8.270 nan 0.000 0.401 191 G N 2.610 111.420 108.800 0.015 0.000 2.475 191 G HA2 -0.268 3.693 3.960 0.000 0.000 0.223 191 G HA3 -0.268 3.693 3.960 0.000 0.000 0.223 191 G C -0.705 174.179 174.900 -0.026 0.000 1.201 191 G CA -0.069 45.026 45.100 -0.009 0.000 0.962 191 G HN 0.750 nan 8.290 nan 0.000 0.586 192 E N 1.575 121.752 120.200 -0.040 0.000 2.480 192 E HA 0.395 4.745 4.350 0.000 0.000 0.258 192 E C 1.345 177.907 176.600 -0.063 0.000 0.984 192 E CA 1.295 57.665 56.400 -0.051 0.000 0.930 192 E CB -0.360 29.304 29.700 -0.060 0.000 0.936 192 E HN 2.365 nan 8.360 nan 0.000 0.466 193 G N 3.870 112.632 108.800 -0.062 0.000 2.179 193 G HA2 -0.377 3.583 3.960 0.000 0.000 0.257 193 G HA3 -0.377 3.583 3.960 0.000 0.000 0.257 193 G C 0.100 174.948 174.900 -0.086 0.000 1.010 193 G CA 0.471 45.526 45.100 -0.075 0.000 0.736 193 G HN 0.700 nan 8.290 nan 0.000 0.513 194 E N 0.907 121.063 120.200 -0.073 0.000 2.652 194 E HA 0.226 4.576 4.350 0.000 0.000 0.255 194 E C 0.802 177.281 176.600 -0.201 0.000 0.952 194 E CA 0.538 56.888 56.400 -0.084 0.000 0.947 194 E CB 0.226 29.901 29.700 -0.041 0.000 0.912 194 E HN 0.271 nan 8.360 nan 0.000 0.489 195 T N 3.288 117.645 114.554 -0.329 0.000 2.930 195 T HA 0.061 4.411 4.350 0.000 0.000 0.306 195 T C -0.080 174.102 174.700 -0.864 0.000 1.045 195 T CA -0.667 61.096 62.100 -0.563 0.000 1.134 195 T CB 0.898 69.376 68.868 -0.651 0.000 0.961 195 T HN 0.263 nan 8.240 nan 0.000 0.545 196 V N 4.301 123.846 119.914 -0.615 0.000 2.529 196 V HA 0.168 4.288 4.120 0.000 0.000 0.292 196 V C -0.238 175.307 176.094 -0.916 0.000 1.028 196 V CA 0.283 62.210 62.300 -0.621 0.000 1.074 196 V CB -0.570 30.982 31.823 -0.452 0.000 0.958 196 V HN 0.603 nan 8.190 nan 0.000 0.481 197 F N 4.753 124.501 119.950 -0.337 0.000 2.480 197 F HA 0.677 5.204 4.527 0.000 0.000 0.329 197 F C -0.114 175.493 175.800 -0.322 0.000 1.091 197 F CA -0.976 56.844 58.000 -0.300 0.000 0.972 197 F CB 1.284 40.205 39.000 -0.131 0.000 1.150 197 F HN 0.250 nan 8.300 nan 0.000 0.467 198 F N 0.739 120.889 119.950 0.334 0.000 2.432 198 F HA 0.421 4.949 4.527 0.000 0.000 0.329 198 F C 0.002 175.886 175.800 0.141 0.000 1.076 198 F CA -0.972 57.181 58.000 0.255 0.000 1.018 198 F CB 1.050 40.264 39.000 0.356 0.000 1.201 198 F HN 0.284 nan 8.300 nan 0.000 0.489 199 D N 1.564 122.140 120.400 0.294 0.000 2.362 199 D HA 0.586 5.227 4.640 0.000 0.000 0.247 199 D C -1.117 175.231 176.300 0.079 0.000 1.050 199 D CA -0.174 53.846 54.000 0.035 0.000 0.839 199 D CB 1.102 41.926 40.800 0.040 0.000 1.283 199 D HN 0.264 nan 8.370 nan 0.000 0.477 200 F N 0.000 119.933 119.950 -0.028 0.000 2.286 200 F HA 0.000 4.527 4.527 0.000 0.000 0.279 200 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 200 F CB 0.000 38.925 39.000 -0.126 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574