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 3pcl_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 31.701 31.700 0.002 0.000 0.726 2 I N 1.186 121.757 120.570 0.002 0.000 2.472 2 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 2 I C 0.309 176.428 176.117 0.002 0.000 1.016 2 I CA -0.160 61.141 61.300 0.002 0.000 1.348 2 I CB 0.679 38.681 38.000 0.002 0.000 1.417 2 I HN 0.282 nan 8.210 nan 0.000 0.521 3 E N 5.136 125.337 120.200 0.002 0.000 2.248 3 E HA 0.491 4.841 4.350 -0.000 0.000 0.267 3 E C -0.792 175.809 176.600 0.001 0.000 0.877 3 E CA -0.824 55.577 56.400 0.001 0.000 0.759 3 E CB 2.816 32.516 29.700 0.001 0.000 1.182 3 E HN 0.180 nan 8.360 nan 0.000 0.418 4 L N 0.990 122.214 121.223 0.002 0.000 2.635 4 L HA 0.428 4.768 4.340 -0.000 0.000 0.250 4 L C 0.386 177.257 176.870 0.001 0.000 1.117 4 L CA -0.754 54.087 54.840 0.002 0.000 0.834 4 L CB 0.163 42.223 42.059 0.002 0.000 1.544 4 L HN 0.435 nan 8.230 nan 0.000 0.511 5 L N 2.030 123.253 121.223 0.001 0.000 2.456 5 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 5 L C -1.851 175.020 176.870 0.001 0.000 1.189 5 L CA -1.577 53.263 54.840 0.001 0.000 0.846 5 L CB 0.086 42.145 42.059 0.000 0.000 1.111 5 L HN 0.461 nan 8.230 nan 0.000 0.475 6 P HA 0.122 nan 4.420 nan 0.000 0.279 6 P C -0.629 176.673 177.300 0.003 0.000 1.239 6 P CA -0.528 62.573 63.100 0.002 0.000 0.789 6 P CB 0.744 32.445 31.700 0.001 0.000 0.933 7 E N 1.365 121.568 120.200 0.005 0.000 2.404 7 E HA 0.071 4.421 4.350 -0.000 0.000 0.261 7 E C -0.505 176.100 176.600 0.009 0.000 1.074 7 E CA -0.265 56.140 56.400 0.008 0.000 0.917 7 E CB 0.371 30.078 29.700 0.012 0.000 0.965 7 E HN 0.337 nan 8.360 nan 0.000 0.433 8 T N 5.881 120.441 114.554 0.010 0.000 2.853 8 T HA 0.133 4.483 4.350 -0.000 0.000 0.298 8 T C -2.197 172.513 174.700 0.016 0.000 0.978 8 T CA -0.983 61.123 62.100 0.010 0.000 1.152 8 T CB 0.480 69.353 68.868 0.009 0.000 0.914 8 T HN 0.411 nan 8.240 nan 0.000 0.539 9 P HA 0.176 nan 4.420 nan 0.000 0.268 9 P C 0.010 177.324 177.300 0.024 0.000 1.205 9 P CA -0.286 62.821 63.100 0.013 0.000 0.771 9 P CB 0.511 32.215 31.700 0.006 0.000 0.858 10 S N 1.938 117.658 115.700 0.033 0.000 2.608 10 S HA 0.249 4.719 4.470 -0.000 0.000 0.261 10 S C -0.502 174.120 174.600 0.038 0.000 1.314 10 S CA -0.287 57.948 58.200 0.059 0.000 0.992 10 S CB 0.005 63.246 63.200 0.069 0.000 0.935 10 S HN 0.372 nan 8.310 nan 0.000 0.564 11 Q N 0.872 120.701 119.800 0.048 0.000 2.391 11 Q HA 0.211 4.551 4.340 -0.000 0.000 0.279 11 Q C -0.689 175.339 176.000 0.048 0.000 1.028 11 Q CA -0.592 55.230 55.803 0.031 0.000 0.836 11 Q CB 1.442 30.189 28.738 0.015 0.000 1.414 11 Q HN 0.788 nan 8.270 nan 0.000 0.397 12 T N 0.070 114.642 114.554 0.030 0.000 2.908 12 T HA 0.116 4.466 4.350 -0.000 0.000 0.325 12 T C 1.262 175.980 174.700 0.030 0.000 1.092 12 T CA 0.921 63.044 62.100 0.038 0.000 1.125 12 T CB 0.529 69.401 68.868 0.006 0.000 1.016 12 T HN 0.648 nan 8.240 nan 0.000 0.550 13 A N 3.333 126.182 122.820 0.049 0.000 2.015 13 A HA 0.461 4.781 4.320 -0.000 0.000 0.219 13 A C 1.463 179.007 177.584 -0.067 0.000 1.163 13 A CA 1.128 53.154 52.037 -0.018 0.000 0.646 13 A CB -1.370 17.611 19.000 -0.031 0.000 0.806 13 A HN 2.080 nan 8.150 nan 0.000 0.448 14 G N -1.784 106.981 108.800 -0.059 0.000 2.730 14 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.686 14 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.686 14 G C -1.323 173.468 174.900 -0.182 0.000 1.343 14 G CA -0.204 44.829 45.100 -0.111 0.000 0.826 14 G HN 0.174 nan 8.290 nan 0.000 0.582 15 P HA -0.062 nan 4.420 nan 0.000 0.221 15 P C 0.773 177.826 177.300 -0.412 0.000 1.150 15 P CA 1.519 64.351 63.100 -0.447 0.000 0.800 15 P CB 0.000 31.245 31.700 -0.759 0.000 0.787 16 Y N -0.931 119.367 120.300 -0.004 0.000 2.532 16 Y HA 0.133 4.682 4.550 -0.001 0.000 0.283 16 Y C 2.267 178.127 175.900 -0.067 0.000 1.181 16 Y CA -0.991 57.125 58.100 0.027 0.000 1.256 16 Y CB -1.302 37.159 38.460 0.003 0.000 1.112 16 Y HN -0.220 nan 8.280 nan 0.000 0.521 17 V N 0.312 120.128 119.914 -0.164 0.000 2.527 17 V HA -0.379 3.741 4.120 -0.000 0.000 0.255 17 V C 1.810 177.678 176.094 -0.377 0.000 1.081 17 V CA 2.402 64.492 62.300 -0.350 0.000 1.092 17 V CB -0.256 31.282 31.823 -0.475 0.000 0.673 17 V HN 0.558 nan 8.190 nan 0.000 0.470 18 H N 0.486 119.574 119.070 0.031 0.000 2.421 18 H HA -0.117 4.438 4.556 -0.000 0.000 0.298 18 H C 2.241 177.573 175.328 0.007 0.000 1.087 18 H CA 2.079 58.161 56.048 0.057 0.000 1.330 18 H CB -0.540 29.345 29.762 0.205 0.000 1.388 18 H HN 0.653 nan 8.280 nan 0.000 0.526 19 I N -1.021 119.627 120.570 0.129 0.000 2.264 19 I HA -0.128 4.041 4.170 -0.000 0.000 0.248 19 I C 2.283 178.391 176.117 -0.014 0.000 1.111 19 I CA 2.036 63.369 61.300 0.054 0.000 1.382 19 I CB -0.546 37.478 38.000 0.040 0.000 1.060 19 I HN 0.253 nan 8.210 nan 0.000 0.418 20 G N 1.465 110.226 108.800 -0.065 0.000 2.441 20 G HA2 0.142 4.102 3.960 -0.000 0.000 0.212 20 G HA3 0.142 4.102 3.960 -0.000 0.000 0.212 20 G C 1.568 176.390 174.900 -0.131 0.000 1.164 20 G CA 0.351 45.387 45.100 -0.107 0.000 0.811 20 G HN 0.421 nan 8.290 nan 0.000 0.535 21 L N -0.331 120.770 121.223 -0.204 0.000 2.731 21 L HA 0.490 4.830 4.340 -0.000 0.000 0.240 21 L C 0.955 177.858 176.870 0.055 0.000 1.120 21 L CA 0.238 54.974 54.840 -0.173 0.000 0.913 21 L CB 0.831 42.474 42.059 -0.694 0.000 1.213 21 L HN 0.229 nan 8.230 nan 0.000 0.515 22 A N -0.184 122.654 122.820 0.029 0.000 3.453 22 A HA 0.386 4.706 4.320 -0.000 0.000 0.262 22 A C 0.603 178.128 177.584 -0.099 0.000 1.026 22 A CA -0.344 51.683 52.037 -0.017 0.000 0.938 22 A CB 0.106 19.312 19.000 0.343 0.000 1.246 22 A HN 0.063 nan 8.150 nan 0.000 0.546 23 L N 0.328 121.468 121.223 -0.138 0.000 1.991 23 L HA -0.280 4.059 4.340 -0.000 0.000 0.221 23 L C 2.406 179.198 176.870 -0.129 0.000 1.079 23 L CA 2.693 57.471 54.840 -0.104 0.000 0.778 23 L CB -0.617 41.387 42.059 -0.091 0.000 0.893 23 L HN 0.775 nan 8.230 nan 0.000 0.437 24 E N -1.002 119.051 120.200 -0.244 0.000 2.035 24 E HA -0.334 4.016 4.350 -0.000 0.000 0.204 24 E C 2.229 178.737 176.600 -0.154 0.000 1.025 24 E CA 1.608 57.878 56.400 -0.217 0.000 0.835 24 E CB -0.307 29.195 29.700 -0.329 0.000 0.764 24 E HN 0.498 nan 8.360 nan 0.000 0.457 25 A N 0.845 123.549 122.820 -0.194 0.000 1.927 25 A HA -0.255 4.064 4.320 -0.000 0.000 0.220 25 A C 2.348 179.882 177.584 -0.083 0.000 1.185 25 A CA 2.222 54.135 52.037 -0.206 0.000 0.639 25 A CB -0.956 17.910 19.000 -0.224 0.000 0.820 25 A HN 0.411 nan 8.150 nan 0.000 0.451 26 A N -1.803 121.044 122.820 0.045 0.000 2.070 26 A HA 0.313 4.633 4.320 -0.000 0.000 0.220 26 A C 1.983 179.623 177.584 0.094 0.000 1.159 26 A CA 1.557 53.686 52.037 0.153 0.000 0.656 26 A CB -1.127 17.957 19.000 0.140 0.000 0.800 26 A HN 2.149 nan 8.150 nan 0.000 0.453 27 G N -1.045 107.772 108.800 0.028 0.000 2.204 27 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 27 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 27 G C -0.422 174.479 174.900 0.001 0.000 1.062 27 G CA 0.160 45.268 45.100 0.013 0.000 0.798 27 G HN 0.509 nan 8.290 nan 0.000 0.496 28 N N 0.195 118.887 118.700 -0.013 0.000 2.335 28 N HA 0.640 5.379 4.740 -0.000 0.000 0.304 28 N C -2.637 172.852 175.510 -0.035 0.000 1.135 28 N CA -1.659 51.380 53.050 -0.019 0.000 0.817 28 N CB 1.709 40.187 38.487 -0.014 0.000 1.294 28 N HN -0.025 nan 8.380 nan 0.000 0.497 29 P HA 0.040 nan 4.420 nan 0.000 0.266 29 P C 0.097 177.373 177.300 -0.039 0.000 1.195 29 P CA 0.024 63.106 63.100 -0.031 0.000 0.768 29 P CB 0.148 31.835 31.700 -0.022 0.000 0.838 30 T N 0.907 115.433 114.554 -0.046 0.000 2.862 30 T HA 0.553 4.903 4.350 -0.000 0.000 0.276 30 T C 0.371 175.056 174.700 -0.026 0.000 0.974 30 T CA -0.824 61.246 62.100 -0.050 0.000 0.966 30 T CB 1.085 69.909 68.868 -0.073 0.000 1.072 30 T HN 0.219 nan 8.240 nan 0.000 0.538 31 R N -0.128 120.362 120.500 -0.017 0.000 2.608 31 R HA 0.366 4.706 4.340 -0.000 0.000 0.255 31 R C 0.965 177.271 176.300 0.010 0.000 1.086 31 R CA -0.876 55.224 56.100 -0.001 0.000 1.125 31 R CB 0.367 30.671 30.300 0.005 0.000 1.193 31 R HN 0.634 nan 8.270 nan 0.000 0.553 32 D N 0.986 121.396 120.400 0.017 0.000 2.116 32 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 32 D C -0.070 176.254 176.300 0.041 0.000 0.998 32 D CA 1.739 55.753 54.000 0.025 0.000 0.836 32 D CB 0.294 41.108 40.800 0.024 0.000 0.951 32 D HN 0.348 nan 8.370 nan 0.000 0.449 33 Q N 0.463 120.295 119.800 0.053 0.000 2.330 33 Q HA 0.348 4.687 4.340 -0.000 0.000 0.269 33 Q C -0.673 175.389 176.000 0.103 0.000 1.022 33 Q CA -0.501 55.354 55.803 0.088 0.000 0.796 33 Q CB 2.502 31.300 28.738 0.101 0.000 1.271 33 Q HN -0.006 nan 8.270 nan 0.000 0.450 34 E N 2.474 122.756 120.200 0.137 0.000 2.293 34 E HA 0.424 4.774 4.350 -0.000 0.000 0.270 34 E C -0.662 176.102 176.600 0.273 0.000 0.879 34 E CA -0.752 55.741 56.400 0.155 0.000 0.756 34 E CB 2.432 32.182 29.700 0.084 0.000 1.208 34 E HN 0.553 nan 8.360 nan 0.000 0.428 35 I N 2.365 123.108 120.570 0.287 0.000 2.308 35 I HA 0.227 4.397 4.170 -0.000 0.000 0.293 35 I C 0.374 176.787 176.117 0.493 0.000 1.078 35 I CA -0.200 61.312 61.300 0.354 0.000 1.292 35 I CB 0.562 38.676 38.000 0.190 0.000 1.423 35 I HN 0.281 nan 8.210 nan 0.000 0.493 36 W N 6.082 127.476 121.300 0.156 0.000 3.810 36 W HA 0.184 4.844 4.660 -0.001 0.000 0.395 36 W C 0.561 177.126 176.519 0.076 0.000 1.216 36 W CA -0.514 56.895 57.345 0.107 0.000 0.895 36 W CB 1.188 30.715 29.460 0.112 0.000 2.031 36 W HN 0.521 nan 8.180 nan 0.000 0.639 37 N N 1.650 119.979 118.700 -0.618 0.000 2.313 37 N HA 0.026 4.766 4.740 -0.000 0.000 0.207 37 N C -0.340 175.136 175.510 -0.057 0.000 1.141 37 N CA 0.118 52.868 53.050 -0.500 0.000 0.830 37 N CB -0.101 37.912 38.487 -0.790 0.000 1.008 37 N HN 0.198 nan 8.380 nan 0.000 0.481 38 R N 0.437 120.977 120.500 0.068 0.000 2.335 38 R HA 0.307 4.646 4.340 -0.000 0.000 0.302 38 R C 0.141 176.484 176.300 0.071 0.000 1.147 38 R CA -0.436 55.747 56.100 0.139 0.000 1.111 38 R CB 0.295 30.679 30.300 0.139 0.000 1.122 38 R HN -0.023 nan 8.270 nan 0.000 0.557 39 L N 1.697 122.935 121.223 0.026 0.000 2.156 39 L HA 0.211 4.550 4.340 -0.000 0.000 0.208 39 L C 0.810 177.621 176.870 -0.098 0.000 1.095 39 L CA 1.184 55.958 54.840 -0.111 0.000 0.770 39 L CB -0.125 41.828 42.059 -0.177 0.000 0.914 39 L HN 0.507 nan 8.230 nan 0.000 0.439 40 A N -0.935 121.947 122.820 0.103 0.000 2.365 40 A HA 0.581 4.900 4.320 -0.000 0.000 0.318 40 A C -0.230 177.475 177.584 0.201 0.000 1.091 40 A CA -0.654 51.507 52.037 0.207 0.000 0.763 40 A CB 0.885 20.000 19.000 0.191 0.000 1.248 40 A HN 0.018 nan 8.150 nan 0.000 0.442 41 K N 2.111 122.630 120.400 0.199 0.000 2.098 41 K HA 0.360 4.679 4.320 -0.000 0.000 0.261 41 K C -1.777 174.962 176.600 0.232 0.000 0.987 41 K CA -1.936 54.446 56.287 0.158 0.000 0.916 41 K CB 1.128 33.686 32.500 0.097 0.000 1.039 41 K HN 0.308 nan 8.250 nan 0.000 0.455 42 P HA -0.238 nan 4.420 nan 0.000 0.218 42 P C 0.225 177.484 177.300 -0.068 0.000 1.150 42 P CA 1.468 64.542 63.100 -0.044 0.000 0.841 42 P CB 0.058 31.724 31.700 -0.057 0.000 0.784 43 D N -1.488 118.935 120.400 0.038 0.000 2.325 43 D HA 0.121 4.761 4.640 -0.000 0.000 0.234 43 D C 0.236 176.602 176.300 0.109 0.000 1.122 43 D CA -0.210 53.816 54.000 0.043 0.000 0.850 43 D CB -0.250 40.568 40.800 0.031 0.000 0.921 43 D HN 0.033 nan 8.370 nan 0.000 0.513 44 A N 2.157 125.116 122.820 0.232 0.000 2.331 44 A HA 0.479 4.799 4.320 -0.000 0.000 0.283 44 A C -2.253 175.451 177.584 0.200 0.000 1.142 44 A CA -1.317 50.840 52.037 0.201 0.000 0.812 44 A CB 0.523 19.650 19.000 0.212 0.000 1.074 44 A HN 0.054 nan 8.150 nan 0.000 0.497 45 P HA 0.456 nan 4.420 nan 0.000 0.271 45 P C 0.396 177.640 177.300 -0.093 0.000 1.218 45 P CA 0.978 64.074 63.100 -0.008 0.000 0.780 45 P CB 1.006 32.672 31.700 -0.057 0.000 0.901 46 G N 1.119 109.877 108.800 -0.070 0.000 2.371 46 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.663 46 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.663 46 G C -1.450 173.423 174.900 -0.045 0.000 1.311 46 G CA -0.787 44.228 45.100 -0.141 0.000 0.985 46 G HN 0.668 nan 8.290 nan 0.000 0.566 47 E N 0.351 120.495 120.200 -0.093 0.000 2.089 47 E HA 0.311 4.661 4.350 -0.000 0.000 0.284 47 E C -0.029 176.559 176.600 -0.021 0.000 1.023 47 E CA -0.595 55.797 56.400 -0.012 0.000 0.819 47 E CB 0.106 29.783 29.700 -0.039 0.000 1.076 47 E HN 0.491 nan 8.360 nan 0.000 0.396 48 H N 5.749 124.817 119.070 -0.004 0.000 2.899 48 H HA 0.160 4.715 4.556 -0.000 0.000 0.303 48 H C 0.428 175.792 175.328 0.060 0.000 1.042 48 H CA 0.255 56.326 56.048 0.038 0.000 1.479 48 H CB 0.384 30.175 29.762 0.049 0.000 1.493 48 H HN 0.488 nan 8.280 nan 0.000 0.534 49 I N 0.813 121.470 120.570 0.146 0.000 3.108 49 I HA 0.477 4.647 4.170 -0.000 0.000 0.312 49 I C -1.339 174.881 176.117 0.172 0.000 1.095 49 I CA -1.444 59.962 61.300 0.177 0.000 1.000 49 I CB 2.413 40.576 38.000 0.271 0.000 1.229 49 I HN 0.254 nan 8.210 nan 0.000 0.454 50 L N 3.384 124.699 121.223 0.154 0.000 2.356 50 L HA 0.639 4.979 4.340 -0.000 0.000 0.277 50 L C -1.573 175.363 176.870 0.110 0.000 0.996 50 L CA -0.297 54.583 54.840 0.066 0.000 0.822 50 L CB 1.639 43.718 42.059 0.033 0.000 1.256 50 L HN 0.615 nan 8.230 nan 0.000 0.413 51 L N 6.364 127.628 121.223 0.068 0.000 2.325 51 L HA 0.719 5.058 4.340 -0.000 0.000 0.278 51 L C -0.758 176.042 176.870 -0.116 0.000 1.023 51 L CA -0.888 54.025 54.840 0.122 0.000 0.811 51 L CB 1.734 43.961 42.059 0.281 0.000 1.249 51 L HN 0.616 nan 8.230 nan 0.000 0.431 52 L N 0.569 121.584 121.223 -0.346 0.000 2.622 52 L HA 1.038 5.377 4.340 -0.000 0.000 0.258 52 L C -0.741 175.560 176.870 -0.947 0.000 0.996 52 L CA -0.302 54.097 54.840 -0.734 0.000 0.858 52 L CB 1.325 43.164 42.059 -0.368 0.000 1.449 52 L HN 0.686 nan 8.230 nan 0.000 0.411 53 G N 0.867 108.899 108.800 -1.280 0.000 2.328 53 G HA2 0.456 4.416 3.960 -0.000 0.000 0.295 53 G HA3 0.456 4.416 3.960 -0.000 0.000 0.295 53 G C -2.125 172.369 174.900 -0.678 0.000 1.413 53 G CA -0.633 43.988 45.100 -0.799 0.000 0.817 53 G HN 0.804 nan 8.290 nan 0.000 0.546 54 Q N -1.287 118.379 119.800 -0.224 0.000 2.359 54 Q HA 0.735 5.075 4.340 -0.000 0.000 0.275 54 Q C -0.922 175.038 176.000 -0.066 0.000 1.082 54 Q CA -1.062 54.647 55.803 -0.157 0.000 0.849 54 Q CB 3.117 31.679 28.738 -0.294 0.000 1.377 54 Q HN 0.406 nan 8.270 nan 0.000 0.452 55 V N 1.525 121.342 119.914 -0.161 0.000 2.540 55 V HA 0.440 4.560 4.120 -0.000 0.000 0.302 55 V C -1.358 174.561 176.094 -0.292 0.000 1.035 55 V CA -0.770 61.495 62.300 -0.057 0.000 0.873 55 V CB 0.775 32.660 31.823 0.105 0.000 0.992 55 V HN 0.606 nan 8.190 nan 0.000 0.428 56 Y N 2.206 122.554 120.300 0.080 0.000 2.468 56 Y HA 0.579 5.128 4.550 -0.001 0.000 0.342 56 Y C 0.318 176.249 175.900 0.053 0.000 1.021 56 Y CA -1.090 57.045 58.100 0.058 0.000 1.079 56 Y CB 1.520 39.992 38.460 0.019 0.000 1.226 56 Y HN 0.820 nan 8.280 nan 0.000 0.460 57 D N -0.175 120.343 120.400 0.195 0.000 2.506 57 D HA 0.213 4.853 4.640 -0.000 0.000 0.272 57 D C 1.400 177.746 176.300 0.076 0.000 1.214 57 D CA -0.515 53.555 54.000 0.116 0.000 1.067 57 D CB 0.446 41.308 40.800 0.103 0.000 1.117 57 D HN 0.659 nan 8.370 nan 0.000 0.578 58 G N -0.946 107.877 108.800 0.039 0.000 2.498 58 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 58 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 58 G C 0.906 175.777 174.900 -0.047 0.000 1.119 58 G CA 0.263 45.367 45.100 0.006 0.000 0.766 58 G HN 0.482 nan 8.290 nan 0.000 0.552 59 N N 0.135 118.773 118.700 -0.102 0.000 2.236 59 N HA 0.122 4.862 4.740 -0.000 0.000 0.196 59 N C 1.620 176.859 175.510 -0.452 0.000 1.114 59 N CA 0.801 53.691 53.050 -0.267 0.000 0.859 59 N CB 0.626 38.950 38.487 -0.271 0.000 0.982 59 N HN 0.365 nan 8.380 nan 0.000 0.493 60 G N 0.683 109.347 108.800 -0.228 0.000 2.141 60 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 60 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 60 G C -0.358 174.583 174.900 0.069 0.000 0.982 60 G CA -0.064 44.969 45.100 -0.111 0.000 0.662 60 G HN 0.539 nan 8.290 nan 0.000 0.527 61 H N -0.516 118.674 119.070 0.200 0.000 2.525 61 H HA 0.563 5.118 4.556 -0.001 0.000 0.339 61 H C 1.036 176.447 175.328 0.138 0.000 1.109 61 H CA -0.988 55.160 56.048 0.165 0.000 1.352 61 H CB 1.102 30.919 29.762 0.091 0.000 1.461 61 H HN 0.163 nan 8.280 nan 0.000 0.533 62 L N 2.852 124.191 121.223 0.193 0.000 2.485 62 L HA 0.005 4.344 4.340 -0.000 0.000 0.275 62 L C -0.271 176.620 176.870 0.036 0.000 1.207 62 L CA -0.195 54.623 54.840 -0.036 0.000 0.855 62 L CB 0.504 42.534 42.059 -0.048 0.000 1.114 62 L HN 0.422 nan 8.230 nan 0.000 0.485 63 V N 5.023 124.937 119.914 0.000 0.000 2.277 63 V HA 0.212 4.332 4.120 -0.000 0.000 0.269 63 V C 0.910 177.067 176.094 0.104 0.000 1.036 63 V CA -0.377 61.962 62.300 0.065 0.000 0.821 63 V CB 0.752 32.616 31.823 0.068 0.000 1.052 63 V HN 0.713 nan 8.190 nan 0.000 0.462 64 R N 1.806 122.388 120.500 0.136 0.000 2.310 64 R HA 0.050 4.389 4.340 -0.000 0.000 0.202 64 R C 0.480 177.006 176.300 0.376 0.000 0.933 64 R CA 0.550 56.787 56.100 0.228 0.000 1.054 64 R CB 0.131 30.564 30.300 0.220 0.000 0.985 64 R HN 0.826 nan 8.270 nan 0.000 0.489 65 D N -0.539 120.047 120.400 0.311 0.000 2.538 65 D HA -0.016 4.624 4.640 -0.000 0.000 0.231 65 D C -0.058 176.455 176.300 0.354 0.000 1.229 65 D CA -0.422 53.834 54.000 0.426 0.000 0.828 65 D CB 0.075 41.019 40.800 0.239 0.000 1.035 65 D HN -0.032 nan 8.370 nan 0.000 0.495 66 S N -0.141 115.742 115.700 0.305 0.000 2.592 66 S HA 0.502 4.972 4.470 -0.000 0.000 0.271 66 S C -0.328 174.474 174.600 0.337 0.000 1.326 66 S CA -0.853 57.499 58.200 0.254 0.000 1.024 66 S CB 0.779 64.085 63.200 0.176 0.000 0.921 66 S HN 0.260 nan 8.310 nan 0.000 0.527 67 F N 1.910 121.940 119.950 0.133 0.000 2.539 67 F HA 0.720 5.247 4.527 -0.001 0.000 0.318 67 F C -1.935 173.947 175.800 0.137 0.000 1.135 67 F CA -1.179 56.889 58.000 0.114 0.000 0.915 67 F CB 1.106 40.130 39.000 0.039 0.000 1.176 67 F HN 0.533 nan 8.300 nan 0.000 0.440 68 L N 4.983 125.815 121.223 -0.652 0.000 2.381 68 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 68 L C -0.967 175.426 176.870 -0.795 0.000 0.997 68 L CA -0.591 53.898 54.840 -0.585 0.000 0.818 68 L CB 2.237 43.918 42.059 -0.630 0.000 1.310 68 L HN 0.558 nan 8.230 nan 0.000 0.416 69 E N 1.523 121.462 120.200 -0.435 0.000 2.210 69 E HA 0.668 5.018 4.350 -0.000 0.000 0.266 69 E C -1.213 175.253 176.600 -0.223 0.000 0.883 69 E CA -0.856 55.317 56.400 -0.378 0.000 0.761 69 E CB 2.989 32.651 29.700 -0.063 0.000 1.156 69 E HN 0.427 nan 8.360 nan 0.000 0.412 70 V N -0.123 119.593 119.914 -0.330 0.000 2.715 70 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 70 V C -0.921 175.255 176.094 0.136 0.000 1.054 70 V CA -0.810 61.425 62.300 -0.109 0.000 0.928 70 V CB 2.067 33.783 31.823 -0.178 0.000 1.007 70 V HN 0.819 nan 8.190 nan 0.000 0.437 71 W N 5.525 126.859 121.300 0.057 0.000 2.968 71 W HA 0.634 5.294 4.660 0.000 0.000 0.337 71 W C -1.469 175.188 176.519 0.231 0.000 1.060 71 W CA -0.470 57.000 57.345 0.208 0.000 1.240 71 W CB 2.074 31.688 29.460 0.257 0.000 1.370 71 W HN 1.023 nan 8.180 nan 0.000 0.459 72 Q N 3.824 123.544 119.800 -0.134 0.000 2.456 72 Q HA 0.787 5.127 4.340 -0.000 0.000 0.284 72 Q C -1.294 174.363 176.000 -0.572 0.000 1.061 72 Q CA -0.949 54.707 55.803 -0.244 0.000 0.799 72 Q CB 2.120 30.786 28.738 -0.120 0.000 1.445 72 Q HN 0.371 nan 8.270 nan 0.000 0.411 73 A N 1.266 123.515 122.820 -0.952 0.000 2.313 73 A HA 0.434 4.754 4.320 -0.000 0.000 0.261 73 A C -0.344 176.908 177.584 -0.553 0.000 1.090 73 A CA 0.010 51.408 52.037 -1.065 0.000 0.807 73 A CB 0.032 18.378 19.000 -1.090 0.000 1.055 73 A HN 0.873 nan 8.150 nan 0.000 0.492 74 D N -0.121 119.942 120.400 -0.562 0.000 2.414 74 D HA 0.389 5.029 4.640 -0.000 0.000 0.251 74 D C 1.104 177.034 176.300 -0.616 0.000 1.252 74 D CA 0.146 53.602 54.000 -0.905 0.000 0.999 74 D CB 0.351 40.685 40.800 -0.777 0.000 1.093 74 D HN 0.471 nan 8.370 nan 0.000 0.515 75 A N 0.037 122.500 122.820 -0.595 0.000 2.024 75 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 75 A C 1.672 179.082 177.584 -0.291 0.000 1.164 75 A CA 1.376 53.178 52.037 -0.391 0.000 0.643 75 A CB -0.782 18.015 19.000 -0.337 0.000 0.806 75 A HN 0.539 nan 8.150 nan 0.000 0.451 76 N N -0.887 117.645 118.700 -0.279 0.000 2.467 76 N HA 0.151 4.891 4.740 -0.000 0.000 0.184 76 N C 1.022 176.409 175.510 -0.205 0.000 1.106 76 N CA 1.032 53.961 53.050 -0.201 0.000 0.892 76 N CB 0.138 38.529 38.487 -0.161 0.000 0.969 76 N HN 0.642 nan 8.380 nan 0.000 0.454 77 G N 0.863 109.495 108.800 -0.280 0.000 2.212 77 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.255 77 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.255 77 G C -0.270 174.450 174.900 -0.300 0.000 1.062 77 G CA -0.037 44.883 45.100 -0.300 0.000 0.815 77 G HN 0.399 nan 8.290 nan 0.000 0.497 78 E N -0.648 119.357 120.200 -0.326 0.000 2.187 78 E HA 0.596 4.945 4.350 -0.000 0.000 0.268 78 E C -0.561 175.867 176.600 -0.287 0.000 0.896 78 E CA -1.028 55.236 56.400 -0.225 0.000 0.766 78 E CB 0.877 30.502 29.700 -0.124 0.000 1.142 78 E HN 0.225 nan 8.360 nan 0.000 0.408 79 Y N 2.735 122.974 120.300 -0.100 0.000 2.436 79 Y HA 0.109 4.659 4.550 -0.000 0.000 0.343 79 Y C 0.093 175.983 175.900 -0.016 0.000 1.008 79 Y CA -0.282 57.724 58.100 -0.157 0.000 1.241 79 Y CB 0.858 39.243 38.460 -0.125 0.000 1.153 79 Y HN 0.267 nan 8.280 nan 0.000 0.521 80 Q N 4.071 123.948 119.800 0.129 0.000 2.465 80 Q HA 0.085 4.424 4.340 -0.000 0.000 0.237 80 Q C 0.258 176.435 176.000 0.296 0.000 1.051 80 Q CA -0.263 55.656 55.803 0.195 0.000 0.874 80 Q CB 0.870 29.736 28.738 0.214 0.000 1.207 80 Q HN 0.796 nan 8.270 nan 0.000 0.508 81 D N 0.400 121.021 120.400 0.370 0.000 2.305 81 D HA -0.043 4.597 4.640 -0.000 0.000 0.206 81 D C 0.332 176.805 176.300 0.288 0.000 0.974 81 D CA 0.061 54.332 54.000 0.452 0.000 0.871 81 D CB 0.213 41.250 40.800 0.395 0.000 0.947 81 D HN 0.289 nan 8.370 nan 0.000 0.516 82 A N 0.788 123.734 122.820 0.209 0.000 2.906 82 A HA 0.142 4.461 4.320 -0.000 0.000 0.289 82 A C -0.667 177.013 177.584 0.160 0.000 1.675 82 A CA -0.517 51.613 52.037 0.155 0.000 1.372 82 A CB -1.481 17.582 19.000 0.105 0.000 1.091 82 A HN 0.272 nan 8.150 nan 0.000 0.579 83 Y N 3.029 123.383 120.300 0.089 0.000 2.650 83 Y HA 0.218 4.768 4.550 -0.000 0.000 0.331 83 Y C 0.276 176.216 175.900 0.066 0.000 1.165 83 Y CA 1.014 59.167 58.100 0.088 0.000 1.473 83 Y CB 0.190 38.703 38.460 0.089 0.000 1.224 83 Y HN 0.692 nan 8.280 nan 0.000 0.533 84 N N 5.482 123.934 118.700 -0.413 0.000 2.452 84 N HA 0.110 4.850 4.740 -0.000 0.000 0.277 84 N C -0.283 175.010 175.510 -0.362 0.000 1.078 84 N CA -0.524 52.379 53.050 -0.245 0.000 0.947 84 N CB 1.152 39.590 38.487 -0.081 0.000 1.655 84 N HN 0.800 nan 8.380 nan 0.000 0.490 85 L N 1.841 122.935 121.223 -0.215 0.000 2.456 85 L HA -0.006 4.334 4.340 -0.000 0.000 0.224 85 L C 1.586 178.410 176.870 -0.076 0.000 1.148 85 L CA 0.992 55.754 54.840 -0.130 0.000 0.825 85 L CB 0.065 42.120 42.059 -0.007 0.000 0.937 85 L HN 0.613 nan 8.230 nan 0.000 0.450 86 E N -0.483 119.677 120.200 -0.066 0.000 2.230 86 E HA -0.040 4.310 4.350 -0.000 0.000 0.192 86 E C 0.372 176.953 176.600 -0.031 0.000 0.987 86 E CA -0.164 56.218 56.400 -0.031 0.000 0.841 86 E CB 0.230 29.921 29.700 -0.015 0.000 0.783 86 E HN 0.427 nan 8.360 nan 0.000 0.481 87 N N 0.331 118.994 118.700 -0.062 0.000 2.374 87 N HA -0.045 4.694 4.740 -0.000 0.000 0.241 87 N C 0.368 175.875 175.510 -0.006 0.000 1.262 87 N CA 0.345 53.374 53.050 -0.035 0.000 0.880 87 N CB 0.858 39.297 38.487 -0.079 0.000 1.105 87 N HN 0.059 nan 8.380 nan 0.000 0.438 88 A N 0.958 123.808 122.820 0.049 0.000 2.123 88 A HA 0.092 4.412 4.320 -0.000 0.000 0.214 88 A C 0.175 177.857 177.584 0.164 0.000 1.152 88 A CA 0.698 52.790 52.037 0.091 0.000 0.728 88 A CB -0.168 18.890 19.000 0.097 0.000 0.814 88 A HN 0.568 nan 8.150 nan 0.000 0.464 89 F N -0.133 119.804 119.950 -0.022 0.000 2.588 89 F HA 0.499 5.026 4.527 -0.000 0.000 0.314 89 F C -1.737 174.044 175.800 -0.031 0.000 1.134 89 F CA -1.167 56.813 58.000 -0.033 0.000 0.961 89 F CB 1.370 40.335 39.000 -0.058 0.000 1.239 89 F HN -0.057 nan 8.300 nan 0.000 0.448 90 N N 3.543 121.621 118.700 -1.036 0.000 2.296 90 N HA 0.199 4.939 4.740 -0.000 0.000 0.294 90 N C -0.210 174.649 175.510 -1.085 0.000 1.033 90 N CA -0.417 52.222 53.050 -0.685 0.000 0.839 90 N CB 2.248 40.548 38.487 -0.312 0.000 1.395 90 N HN 0.584 nan 8.380 nan 0.000 0.479 91 S N 0.747 116.166 115.700 -0.468 0.000 2.481 91 S HA 0.047 4.517 4.470 -0.000 0.000 0.231 91 S C 0.231 174.922 174.600 0.151 0.000 0.996 91 S CA 0.570 58.623 58.200 -0.245 0.000 0.942 91 S CB -0.090 62.893 63.200 -0.363 0.000 0.768 91 S HN 0.502 nan 8.310 nan 0.000 0.520 92 F N 0.767 120.860 119.950 0.238 0.000 2.480 92 F HA 0.672 5.199 4.527 -0.001 0.000 0.329 92 F C 0.289 176.204 175.800 0.191 0.000 1.091 92 F CA -0.414 57.797 58.000 0.352 0.000 0.972 92 F CB 1.354 40.584 39.000 0.384 0.000 1.150 92 F HN -0.007 nan 8.300 nan 0.000 0.467 93 G N 4.568 112.966 108.800 -0.669 0.000 2.684 93 G HA2 0.634 4.594 3.960 -0.000 0.000 0.290 93 G HA3 0.634 4.594 3.960 -0.000 0.000 0.290 93 G C -1.941 172.472 174.900 -0.812 0.000 1.425 93 G CA -1.090 43.695 45.100 -0.526 0.000 0.822 93 G HN 0.662 nan 8.290 nan 0.000 0.482 94 R N -0.577 119.603 120.500 -0.533 0.000 2.725 94 R HA 0.812 5.152 4.340 -0.000 0.000 0.277 94 R C -1.178 174.625 176.300 -0.829 0.000 0.987 94 R CA -0.733 55.047 56.100 -0.533 0.000 0.901 94 R CB 2.518 32.782 30.300 -0.059 0.000 1.207 94 R HN 0.625 nan 8.270 nan 0.000 0.463 95 T N -0.225 113.853 114.554 -0.793 0.000 2.792 95 T HA 0.792 5.142 4.350 -0.000 0.000 0.303 95 T C -1.895 172.645 174.700 -0.267 0.000 1.310 95 T CA -0.387 61.228 62.100 -0.808 0.000 1.007 95 T CB 1.921 70.475 68.868 -0.524 0.000 1.335 95 T HN 0.734 nan 8.240 nan 0.000 0.504 96 A N 1.178 124.038 122.820 0.066 0.000 2.612 96 A HA 0.751 5.071 4.320 -0.000 0.000 0.293 96 A C -0.169 177.600 177.584 0.309 0.000 1.075 96 A CA -0.430 51.793 52.037 0.311 0.000 0.680 96 A CB 1.096 20.468 19.000 0.619 0.000 1.279 96 A HN 1.172 nan 8.150 nan 0.000 0.411 97 T N 0.076 114.817 114.554 0.312 0.000 2.869 97 T HA 0.518 4.868 4.350 -0.000 0.000 0.295 97 T C 0.655 175.419 174.700 0.107 0.000 0.987 97 T CA 0.365 62.618 62.100 0.256 0.000 1.109 97 T CB 0.491 69.520 68.868 0.268 0.000 0.932 97 T HN 1.635 nan 8.240 nan 0.000 0.518 98 T N 1.064 115.644 114.554 0.044 0.000 2.932 98 T HA 0.143 4.493 4.350 -0.000 0.000 0.312 98 T C 0.682 175.390 174.700 0.013 0.000 1.071 98 T CA -0.609 61.440 62.100 -0.086 0.000 1.128 98 T CB -0.029 68.827 68.868 -0.020 0.000 0.984 98 T HN 0.417 nan 8.240 nan 0.000 0.549 99 F N 1.331 121.301 119.950 0.034 0.000 2.365 99 F HA 0.053 4.579 4.527 -0.000 0.000 0.300 99 F C 2.032 177.848 175.800 0.026 0.000 1.090 99 F CA 0.215 58.228 58.000 0.023 0.000 1.408 99 F CB -0.741 38.258 39.000 -0.001 0.000 1.060 99 F HN 0.704 nan 8.300 nan 0.000 0.534 100 D N 0.377 120.874 120.400 0.162 0.000 2.296 100 D HA 0.012 4.652 4.640 -0.000 0.000 0.248 100 D C 2.263 178.608 176.300 0.075 0.000 1.162 100 D CA 0.853 54.915 54.000 0.102 0.000 0.956 100 D CB -0.981 39.860 40.800 0.070 0.000 1.011 100 D HN 0.110 nan 8.370 nan 0.000 0.404 101 A N 0.300 123.151 122.820 0.052 0.000 1.940 101 A HA 0.166 4.486 4.320 -0.000 0.000 0.219 101 A C 2.003 179.603 177.584 0.027 0.000 1.176 101 A CA 2.648 54.705 52.037 0.033 0.000 0.631 101 A CB -1.210 17.802 19.000 0.020 0.000 0.814 101 A HN 0.885 nan 8.150 nan 0.000 0.446 102 G N -0.933 107.894 108.800 0.045 0.000 2.182 102 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 102 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 102 G C -0.131 174.782 174.900 0.022 0.000 1.042 102 G CA 0.567 45.697 45.100 0.050 0.000 0.775 102 G HN 0.887 nan 8.290 nan 0.000 0.501 103 E N 0.171 120.380 120.200 0.015 0.000 2.212 103 E HA 0.639 4.989 4.350 -0.000 0.000 0.268 103 E C 0.714 177.337 176.600 0.039 0.000 0.902 103 E CA -1.421 54.947 56.400 -0.052 0.000 0.779 103 E CB 1.043 30.683 29.700 -0.100 0.000 1.172 103 E HN 0.434 nan 8.360 nan 0.000 0.409 104 W N 2.647 123.950 121.300 0.004 0.000 2.576 104 W HA 0.691 5.351 4.660 -0.000 0.000 0.360 104 W C -1.050 175.447 176.519 -0.036 0.000 1.109 104 W CA -0.902 56.434 57.345 -0.014 0.000 1.237 104 W CB 0.806 30.251 29.460 -0.025 0.000 1.369 104 W HN 0.567 nan 8.180 nan 0.000 0.609 105 T N -0.100 114.616 114.554 0.271 0.000 2.923 105 T HA 0.643 4.993 4.350 -0.000 0.000 0.311 105 T C -1.845 172.887 174.700 0.053 0.000 1.183 105 T CA -0.741 61.399 62.100 0.067 0.000 1.020 105 T CB 2.173 71.003 68.868 -0.063 0.000 1.165 105 T HN 0.490 nan 8.240 nan 0.000 0.482 106 L N 1.704 122.886 121.223 -0.069 0.000 2.422 106 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 106 L C -1.317 175.348 176.870 -0.341 0.000 0.984 106 L CA -0.515 54.250 54.840 -0.126 0.000 0.819 106 L CB 2.110 44.206 42.059 0.063 0.000 1.330 106 L HN 0.869 nan 8.230 nan 0.000 0.410 107 H N 2.993 122.097 119.070 0.056 0.000 2.638 107 H HA 0.604 5.160 4.556 -0.000 0.000 0.317 107 H C -0.620 174.754 175.328 0.077 0.000 1.006 107 H CA -0.229 55.870 56.048 0.084 0.000 1.222 107 H CB 1.862 31.677 29.762 0.089 0.000 1.419 107 H HN 0.638 nan 8.280 nan 0.000 0.489 108 T N 1.531 116.174 114.554 0.148 0.000 2.612 108 T HA 0.436 4.786 4.350 -0.000 0.000 0.296 108 T C -1.059 173.629 174.700 -0.021 0.000 1.148 108 T CA -0.395 61.770 62.100 0.108 0.000 1.077 108 T CB 1.137 70.074 68.868 0.115 0.000 1.591 108 T HN 0.363 nan 8.240 nan 0.000 0.479 109 V N 0.458 120.336 119.914 -0.061 0.000 2.864 109 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 109 V C -0.351 175.630 176.094 -0.187 0.000 1.073 109 V CA -1.023 61.137 62.300 -0.234 0.000 0.956 109 V CB 1.556 33.124 31.823 -0.425 0.000 1.023 109 V HN 0.932 nan 8.190 nan 0.000 0.435 110 K N 4.784 125.036 120.400 -0.247 0.000 2.416 110 K HA 0.373 4.693 4.320 -0.000 0.000 0.283 110 K C -2.273 174.124 176.600 -0.338 0.000 1.037 110 K CA -1.379 54.687 56.287 -0.368 0.000 0.995 110 K CB 0.764 32.978 32.500 -0.477 0.000 0.938 110 K HN 0.722 nan 8.250 nan 0.000 0.475 111 P HA 0.092 nan 4.420 nan 0.000 0.274 111 P C -0.238 176.877 177.300 -0.309 0.000 1.231 111 P CA -0.390 62.509 63.100 -0.335 0.000 0.790 111 P CB 1.045 32.549 31.700 -0.326 0.000 0.951 112 G N 0.844 109.452 108.800 -0.319 0.000 2.562 112 G HA2 0.377 4.336 3.960 -0.000 0.000 0.275 112 G HA3 0.377 4.336 3.960 -0.000 0.000 0.275 112 G C -0.390 174.382 174.900 -0.214 0.000 1.196 112 G CA -0.601 44.355 45.100 -0.241 0.000 0.908 112 G HN 0.365 nan 8.290 nan 0.000 0.524 113 V N -0.165 119.668 119.914 -0.136 0.000 2.811 113 V HA 0.397 4.516 4.120 -0.000 0.000 0.302 113 V C 0.643 176.691 176.094 -0.076 0.000 1.063 113 V CA -0.077 62.178 62.300 -0.076 0.000 1.088 113 V CB 1.098 32.903 31.823 -0.031 0.000 0.982 113 V HN 0.800 nan 8.190 nan 0.000 0.485 114 V N 2.713 122.616 119.914 -0.018 0.000 2.876 114 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 114 V C -0.652 175.481 176.094 0.064 0.000 1.085 114 V CA -0.997 61.316 62.300 0.022 0.000 0.945 114 V CB 2.432 34.285 31.823 0.050 0.000 1.017 114 V HN 0.756 nan 8.190 nan 0.000 0.428 115 N N 3.469 122.201 118.700 0.053 0.000 2.487 115 N HA 0.395 5.135 4.740 -0.000 0.000 0.292 115 N C -0.221 175.315 175.510 0.043 0.000 1.108 115 N CA -0.364 52.711 53.050 0.043 0.000 0.956 115 N CB 1.310 39.812 38.487 0.026 0.000 1.176 115 N HN 1.041 nan 8.380 nan 0.000 0.484 116 N N -0.065 118.649 118.700 0.024 0.000 2.285 116 N HA 0.096 4.835 4.740 -0.000 0.000 0.262 116 N C 0.809 176.322 175.510 0.004 0.000 1.299 116 N CA -0.202 52.850 53.050 0.004 0.000 0.930 116 N CB -0.040 38.437 38.487 -0.016 0.000 1.157 116 N HN 0.448 nan 8.380 nan 0.000 0.532 117 A N -0.746 122.069 122.820 -0.008 0.000 2.024 117 A HA 0.042 4.362 4.320 -0.000 0.000 0.220 117 A C 1.928 179.512 177.584 0.001 0.000 1.164 117 A CA 1.919 53.954 52.037 -0.003 0.000 0.643 117 A CB -1.239 17.755 19.000 -0.009 0.000 0.806 117 A HN 0.893 nan 8.150 nan 0.000 0.451 118 A N -1.912 120.908 122.820 -0.001 0.000 2.278 118 A HA 0.435 4.754 4.320 -0.000 0.000 0.212 118 A C 1.704 179.290 177.584 0.004 0.000 1.213 118 A CA 1.070 53.107 52.037 0.001 0.000 0.840 118 A CB -0.933 18.066 19.000 -0.001 0.000 0.866 118 A HN 1.832 nan 8.150 nan 0.000 0.489 119 G N -1.566 107.238 108.800 0.007 0.000 2.176 119 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 119 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 119 G C 0.160 175.065 174.900 0.009 0.000 0.979 119 G CA 0.168 45.273 45.100 0.008 0.000 0.641 119 G HN 0.897 nan 8.290 nan 0.000 0.530 120 V N 2.280 122.199 119.914 0.009 0.000 2.465 120 V HA 0.533 4.653 4.120 -0.000 0.000 0.279 120 V C -1.433 174.672 176.094 0.019 0.000 1.045 120 V CA -1.737 60.569 62.300 0.011 0.000 0.938 120 V CB 1.535 33.362 31.823 0.007 0.000 0.986 120 V HN 0.201 nan 8.190 nan 0.000 0.467 121 P HA 0.278 nan 4.420 nan 0.000 0.276 121 P C -0.708 176.625 177.300 0.056 0.000 1.230 121 P CA -0.233 62.889 63.100 0.036 0.000 0.776 121 P CB 0.788 32.504 31.700 0.027 0.000 0.888 122 M N 1.944 121.596 119.600 0.087 0.000 2.409 122 M HA 0.487 4.967 4.480 -0.000 0.000 0.329 122 M C 0.691 177.109 176.300 0.198 0.000 1.180 122 M CA -0.766 54.613 55.300 0.132 0.000 1.053 122 M CB 1.664 34.340 32.600 0.127 0.000 1.586 122 M HN 0.346 nan 8.290 nan 0.000 0.461 123 A N 3.047 126.043 122.820 0.292 0.000 2.425 123 A HA 0.444 4.763 4.320 -0.000 0.000 0.242 123 A C -2.426 175.344 177.584 0.309 0.000 1.077 123 A CA -1.216 51.009 52.037 0.313 0.000 0.781 123 A CB -0.778 18.488 19.000 0.442 0.000 1.020 123 A HN 0.442 nan 8.150 nan 0.000 0.494 124 P HA 0.088 nan 4.420 nan 0.000 0.261 124 P C -0.570 176.789 177.300 0.099 0.000 1.173 124 P CA 1.106 64.254 63.100 0.081 0.000 0.760 124 P CB 0.149 31.876 31.700 0.044 0.000 0.783 125 H N 1.699 120.662 119.070 -0.179 0.000 3.037 125 H HA 0.526 5.081 4.556 -0.000 0.000 0.355 125 H C -1.432 173.736 175.328 -0.266 0.000 1.263 125 H CA -1.034 54.737 56.048 -0.462 0.000 1.129 125 H CB 0.833 30.026 29.762 -0.949 0.000 1.861 125 H HN 0.169 nan 8.280 nan 0.000 0.546 126 I N 2.312 122.739 120.570 -0.240 0.000 2.389 126 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 126 I C -0.388 175.716 176.117 -0.022 0.000 0.999 126 I CA -0.795 60.418 61.300 -0.144 0.000 1.129 126 I CB 1.565 39.465 38.000 -0.166 0.000 1.288 126 I HN 0.392 nan 8.210 nan 0.000 0.444 127 N N 7.809 126.583 118.700 0.123 0.000 2.488 127 N HA 0.509 5.249 4.740 -0.000 0.000 0.274 127 N C -0.724 174.901 175.510 0.191 0.000 1.111 127 N CA -0.019 53.166 53.050 0.225 0.000 0.974 127 N CB 2.086 40.776 38.487 0.340 0.000 1.089 127 N HN 0.441 nan 8.380 nan 0.000 0.465 128 I N 0.876 121.565 120.570 0.199 0.000 2.582 128 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 128 I C -0.381 175.868 176.117 0.220 0.000 1.066 128 I CA -0.573 60.807 61.300 0.134 0.000 1.053 128 I CB 1.975 40.012 38.000 0.062 0.000 1.241 128 I HN 0.232 nan 8.210 nan 0.000 0.421 129 S N 6.111 121.891 115.700 0.134 0.000 2.478 129 S HA 0.575 5.045 4.470 -0.000 0.000 0.312 129 S C -0.772 173.728 174.600 -0.168 0.000 1.094 129 S CA -0.475 57.743 58.200 0.030 0.000 1.081 129 S CB 1.727 65.010 63.200 0.139 0.000 1.007 129 S HN 0.402 nan 8.310 nan 0.000 0.475 130 L N 4.084 125.115 121.223 -0.319 0.000 2.317 130 L HA 0.795 5.135 4.340 -0.000 0.000 0.281 130 L C -1.763 174.849 176.870 -0.429 0.000 1.024 130 L CA -0.124 54.566 54.840 -0.249 0.000 0.810 130 L CB 0.302 42.287 42.059 -0.123 0.000 1.240 130 L HN 0.538 nan 8.230 nan 0.000 0.427 131 F N 4.025 124.003 119.950 0.047 0.000 2.588 131 F HA 0.929 5.456 4.527 -0.001 0.000 0.310 131 F C 0.111 175.969 175.800 0.097 0.000 1.082 131 F CA -0.137 57.926 58.000 0.103 0.000 0.929 131 F CB 1.983 41.113 39.000 0.217 0.000 1.254 131 F HN 0.764 nan 8.300 nan 0.000 0.455 132 A N 1.564 124.521 122.820 0.228 0.000 2.522 132 A HA 0.554 4.874 4.320 -0.000 0.000 0.294 132 A C -1.240 176.377 177.584 0.055 0.000 1.001 132 A CA -1.083 51.030 52.037 0.127 0.000 0.642 132 A CB 0.993 20.056 19.000 0.106 0.000 1.326 132 A HN 0.849 nan 8.150 nan 0.000 0.435 133 R N 0.138 120.647 120.500 0.014 0.000 2.585 133 R HA 0.376 4.716 4.340 -0.000 0.000 0.275 133 R C 1.320 177.614 176.300 -0.010 0.000 1.018 133 R CA 2.159 58.244 56.100 -0.025 0.000 1.072 133 R CB 0.060 30.326 30.300 -0.057 0.000 0.953 133 R HN 2.495 nan 8.270 nan 0.000 0.419 134 G N 3.713 112.503 108.800 -0.016 0.000 2.217 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.246 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.246 134 G C 0.188 175.073 174.900 -0.025 0.000 0.990 134 G CA 0.138 45.228 45.100 -0.016 0.000 0.627 134 G HN 0.560 nan 8.290 nan 0.000 0.522 135 I N 2.175 122.731 120.570 -0.022 0.000 2.306 135 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 135 I C 0.960 177.062 176.117 -0.024 0.000 1.036 135 I CA -0.819 60.453 61.300 -0.047 0.000 1.221 135 I CB 1.059 39.025 38.000 -0.056 0.000 1.385 135 I HN -0.016 nan 8.210 nan 0.000 0.472 136 N N 5.399 124.074 118.700 -0.042 0.000 2.106 136 N HA 0.027 4.767 4.740 -0.000 0.000 0.188 136 N C 0.383 175.887 175.510 -0.010 0.000 1.029 136 N CA 1.330 54.366 53.050 -0.023 0.000 0.848 136 N CB 0.601 39.069 38.487 -0.032 0.000 1.007 136 N HN 0.528 nan 8.380 nan 0.000 0.423 137 I N 1.697 122.228 120.570 -0.065 0.000 2.533 137 I HA 0.085 4.254 4.170 -0.000 0.000 0.290 137 I C -0.244 175.732 176.117 -0.234 0.000 1.056 137 I CA -0.925 60.318 61.300 -0.096 0.000 1.057 137 I CB 1.410 39.317 38.000 -0.154 0.000 1.240 137 I HN 0.167 nan 8.210 nan 0.000 0.423 138 H N 6.688 125.547 119.070 -0.351 0.000 2.929 138 H HA 0.171 4.727 4.556 -0.001 0.000 0.358 138 H C -1.367 173.548 175.328 -0.687 0.000 1.111 138 H CA -0.156 55.480 56.048 -0.688 0.000 1.409 138 H CB 0.353 29.269 29.762 -1.410 0.000 1.373 138 H HN 0.465 nan 8.280 nan 0.000 0.610 139 L N 3.376 124.210 121.223 -0.648 0.000 2.295 139 L HA 0.246 4.586 4.340 -0.000 0.000 0.285 139 L C 0.306 176.951 176.870 -0.375 0.000 1.035 139 L CA -0.674 53.799 54.840 -0.612 0.000 0.806 139 L CB 1.059 42.581 42.059 -0.894 0.000 1.214 139 L HN 0.570 nan 8.230 nan 0.000 0.426 140 H N 1.462 120.525 119.070 -0.012 0.000 2.467 140 H HA 0.493 5.048 4.556 -0.001 0.000 0.326 140 H C -0.349 175.244 175.328 0.442 0.000 1.094 140 H CA -0.198 55.993 56.048 0.237 0.000 1.253 140 H CB 2.247 32.200 29.762 0.319 0.000 1.439 140 H HN 0.530 nan 8.280 nan 0.000 0.479 141 T N 2.077 116.979 114.554 0.581 0.000 2.681 141 T HA 0.553 4.903 4.350 -0.000 0.000 0.296 141 T C -0.926 174.058 174.700 0.473 0.000 1.157 141 T CA -0.768 61.636 62.100 0.506 0.000 1.025 141 T CB 1.924 71.029 68.868 0.396 0.000 1.441 141 T HN 0.625 nan 8.240 nan 0.000 0.504 142 R N 0.818 121.562 120.500 0.406 0.000 2.651 142 R HA 0.590 4.930 4.340 -0.000 0.000 0.278 142 R C -1.464 174.775 176.300 -0.102 0.000 1.010 142 R CA -0.765 55.440 56.100 0.174 0.000 0.896 142 R CB 2.090 32.515 30.300 0.208 0.000 1.211 142 R HN 0.516 nan 8.270 nan 0.000 0.456 143 L N 3.301 124.249 121.223 -0.457 0.000 2.280 143 L HA 0.507 4.846 4.340 -0.000 0.000 0.287 143 L C -1.452 174.983 176.870 -0.726 0.000 1.023 143 L CA -0.483 53.819 54.840 -0.898 0.000 0.819 143 L CB 0.479 41.865 42.059 -1.123 0.000 1.212 143 L HN 0.553 nan 8.230 nan 0.000 0.420 144 Y N 3.743 123.727 120.300 -0.527 0.000 2.534 144 Y HA 0.576 5.125 4.550 -0.001 0.000 0.329 144 Y C -0.486 175.083 175.900 -0.550 0.000 1.154 144 Y CA -0.406 57.464 58.100 -0.383 0.000 1.192 144 Y CB 1.491 39.897 38.460 -0.089 0.000 1.275 144 Y HN 0.364 nan 8.280 nan 0.000 0.491 145 F N 0.501 120.481 119.950 0.050 0.000 2.480 145 F HA 0.245 4.772 4.527 -0.000 0.000 0.329 145 F C 1.023 176.883 175.800 0.099 0.000 1.091 145 F CA -1.360 56.614 58.000 -0.043 0.000 0.972 145 F CB 0.895 39.696 39.000 -0.332 0.000 1.150 145 F HN 0.540 nan 8.300 nan 0.000 0.467 146 D N 0.111 120.717 120.400 0.343 0.000 2.224 146 D HA -0.181 4.459 4.640 -0.000 0.000 0.205 146 D C 0.895 177.327 176.300 0.220 0.000 0.965 146 D CA 1.132 55.280 54.000 0.246 0.000 0.852 146 D CB -0.594 40.334 40.800 0.214 0.000 0.947 146 D HN 0.600 nan 8.370 nan 0.000 0.494 147 D N 0.033 120.599 120.400 0.277 0.000 2.324 147 D HA -0.070 4.570 4.640 -0.000 0.000 0.235 147 D C 0.421 176.802 176.300 0.136 0.000 1.095 147 D CA 0.142 54.255 54.000 0.188 0.000 0.871 147 D CB -0.179 40.741 40.800 0.200 0.000 0.906 147 D HN 0.148 nan 8.370 nan 0.000 0.522 148 E N -0.108 120.184 120.200 0.153 0.000 2.995 148 E HA 0.310 4.659 4.350 -0.000 0.000 0.203 148 E C 1.278 177.943 176.600 0.108 0.000 0.980 148 E CA -0.158 56.315 56.400 0.123 0.000 1.172 148 E CB 0.898 30.696 29.700 0.163 0.000 1.088 148 E HN 0.265 nan 8.360 nan 0.000 0.463 149 A N 1.162 124.037 122.820 0.091 0.000 1.896 149 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 149 A C 2.113 179.724 177.584 0.044 0.000 1.206 149 A CA 1.855 53.930 52.037 0.063 0.000 0.647 149 A CB -0.381 18.652 19.000 0.054 0.000 0.828 149 A HN 0.280 nan 8.150 nan 0.000 0.455 150 Q N -0.919 118.906 119.800 0.041 0.000 2.061 150 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 150 Q C 2.474 178.493 176.000 0.032 0.000 0.984 150 Q CA 1.536 57.356 55.803 0.029 0.000 0.846 150 Q CB -0.428 28.325 28.738 0.024 0.000 0.902 150 Q HN 0.714 nan 8.270 nan 0.000 0.421 151 A N 1.714 124.563 122.820 0.047 0.000 1.873 151 A HA -0.210 4.109 4.320 -0.000 0.000 0.215 151 A C 1.787 179.407 177.584 0.061 0.000 1.186 151 A CA 1.566 53.639 52.037 0.060 0.000 0.616 151 A CB -0.556 18.494 19.000 0.083 0.000 0.823 151 A HN 0.305 nan 8.150 nan 0.000 0.442 152 N N 0.852 119.589 118.700 0.062 0.000 2.149 152 N HA -0.151 4.588 4.740 -0.000 0.000 0.188 152 N C 1.765 177.248 175.510 -0.045 0.000 1.019 152 N CA 1.596 54.646 53.050 -0.001 0.000 0.857 152 N CB -0.654 37.822 38.487 -0.020 0.000 0.997 152 N HN 0.497 nan 8.380 nan 0.000 0.426 153 A N 1.035 123.846 122.820 -0.015 0.000 1.972 153 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 153 A C 1.923 179.496 177.584 -0.019 0.000 1.169 153 A CA 1.392 53.417 52.037 -0.020 0.000 0.635 153 A CB -0.205 18.792 19.000 -0.005 0.000 0.810 153 A HN 0.322 nan 8.150 nan 0.000 0.446 154 K N -1.443 118.954 120.400 -0.006 0.000 2.367 154 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 154 K C 0.364 176.964 176.600 0.001 0.000 1.027 154 K CA -0.101 56.185 56.287 -0.001 0.000 1.075 154 K CB -0.072 32.434 32.500 0.009 0.000 0.845 154 K HN 0.385 nan 8.250 nan 0.000 0.529 155 C N 4.276 123.575 119.300 -0.002 0.000 2.592 155 C HA 0.066 4.526 4.460 -0.000 0.000 0.408 155 C C -0.824 174.156 174.990 -0.016 0.000 1.436 155 C CA -1.743 57.282 59.018 0.011 0.000 1.595 155 C CB 0.365 28.121 27.740 0.027 0.000 2.487 155 C HN 0.357 nan 8.230 nan 0.000 0.610 156 P HA -0.096 nan 4.420 nan 0.000 0.220 156 P C 1.544 178.825 177.300 -0.033 0.000 1.148 156 P CA 1.378 64.467 63.100 -0.018 0.000 0.803 156 P CB 0.030 31.722 31.700 -0.014 0.000 0.782 157 V N -0.065 119.822 119.914 -0.045 0.000 2.302 157 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 157 V C 2.627 178.701 176.094 -0.033 0.000 1.036 157 V CA 1.247 63.500 62.300 -0.078 0.000 1.020 157 V CB -1.289 30.443 31.823 -0.152 0.000 0.657 157 V HN -0.009 nan 8.190 nan 0.000 0.453 158 L N 0.926 122.102 121.223 -0.077 0.000 2.079 158 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 158 L C 2.157 178.995 176.870 -0.053 0.000 1.081 158 L CA 1.814 56.575 54.840 -0.132 0.000 0.752 158 L CB -1.067 40.760 42.059 -0.387 0.000 0.896 158 L HN 0.378 nan 8.230 nan 0.000 0.433 159 N N -0.881 117.793 118.700 -0.044 0.000 2.520 159 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 159 N C 1.799 177.310 175.510 0.002 0.000 1.068 159 N CA 0.723 53.760 53.050 -0.022 0.000 0.911 159 N CB -0.017 38.457 38.487 -0.022 0.000 0.961 159 N HN 0.401 nan 8.380 nan 0.000 0.446 160 L N 0.646 121.881 121.223 0.020 0.000 2.313 160 L HA 0.092 4.432 4.340 -0.000 0.000 0.214 160 L C 0.565 177.476 176.870 0.069 0.000 1.119 160 L CA 0.288 55.155 54.840 0.044 0.000 0.809 160 L CB -0.041 42.048 42.059 0.050 0.000 0.933 160 L HN 0.003 nan 8.230 nan 0.000 0.449 161 I N 0.602 121.218 120.570 0.077 0.000 2.471 161 I HA -0.088 4.082 4.170 -0.000 0.000 0.294 161 I C 1.508 177.639 176.117 0.024 0.000 1.123 161 I CA 0.188 61.526 61.300 0.063 0.000 1.336 161 I CB 0.521 38.553 38.000 0.054 0.000 1.430 161 I HN 0.184 nan 8.210 nan 0.000 0.533 162 E N 3.873 124.087 120.200 0.023 0.000 2.108 162 E HA -0.234 4.116 4.350 -0.000 0.000 0.203 162 E C 0.502 177.102 176.600 0.000 0.000 1.022 162 E CA 1.318 57.724 56.400 0.011 0.000 0.823 162 E CB 0.187 29.893 29.700 0.011 0.000 0.744 162 E HN 0.544 nan 8.360 nan 0.000 0.456 163 Q N -0.255 119.542 119.800 -0.006 0.000 2.360 163 Q HA 0.108 4.448 4.340 -0.000 0.000 0.254 163 Q C -1.824 174.165 176.000 -0.019 0.000 0.975 163 Q CA -1.874 53.922 55.803 -0.013 0.000 0.912 163 Q CB 1.391 30.119 28.738 -0.017 0.000 1.212 163 Q HN 0.108 nan 8.270 nan 0.000 0.452 164 P HA -0.223 nan 4.420 nan 0.000 0.217 164 P C 0.570 177.854 177.300 -0.026 0.000 1.151 164 P CA 1.484 64.571 63.100 -0.022 0.000 0.849 164 P CB 0.514 32.203 31.700 -0.018 0.000 0.787 165 Q N -0.478 119.307 119.800 -0.025 0.000 2.226 165 Q HA -0.081 4.258 4.340 -0.000 0.000 0.204 165 Q C 2.255 178.232 176.000 -0.038 0.000 0.975 165 Q CA 1.254 57.040 55.803 -0.028 0.000 0.866 165 Q CB -0.773 27.948 28.738 -0.028 0.000 0.915 165 Q HN 0.355 nan 8.270 nan 0.000 0.440 166 R N 0.150 120.624 120.500 -0.043 0.000 2.153 166 R HA 0.077 4.417 4.340 -0.000 0.000 0.218 166 R C 2.100 178.364 176.300 -0.060 0.000 1.072 166 R CA 0.646 56.710 56.100 -0.060 0.000 0.990 166 R CB -0.079 30.181 30.300 -0.067 0.000 0.889 166 R HN 0.234 nan 8.270 nan 0.000 0.452 167 R N 1.098 121.571 120.500 -0.046 0.000 2.105 167 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 167 R C 1.838 178.116 176.300 -0.037 0.000 1.135 167 R CA 1.417 57.487 56.100 -0.050 0.000 0.967 167 R CB -0.147 30.115 30.300 -0.062 0.000 0.861 167 R HN 0.399 nan 8.270 nan 0.000 0.442 168 E N 0.012 120.197 120.200 -0.025 0.000 2.338 168 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 168 E C 1.834 178.444 176.600 0.018 0.000 1.007 168 E CA 1.491 57.890 56.400 -0.001 0.000 0.849 168 E CB -0.127 29.570 29.700 -0.006 0.000 0.774 168 E HN 0.476 nan 8.360 nan 0.000 0.506 169 T N -0.530 114.017 114.554 -0.011 0.000 2.962 169 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 169 T C 1.814 176.568 174.700 0.091 0.000 1.088 169 T CA 0.584 62.667 62.100 -0.028 0.000 1.127 169 T CB -0.197 68.603 68.868 -0.113 0.000 0.883 169 T HN 0.115 nan 8.240 nan 0.000 0.493 170 L N -0.085 121.228 121.223 0.150 0.000 2.591 170 L HA 0.430 4.770 4.340 -0.000 0.000 0.228 170 L C 0.446 177.532 176.870 0.359 0.000 1.133 170 L CA 0.015 55.056 54.840 0.335 0.000 0.880 170 L CB -0.205 42.008 42.059 0.257 0.000 1.033 170 L HN 0.268 nan 8.230 nan 0.000 0.450 171 I N 0.834 121.557 120.570 0.255 0.000 2.304 171 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 171 I C 0.651 176.927 176.117 0.264 0.000 1.018 171 I CA -0.325 61.094 61.300 0.199 0.000 1.260 171 I CB 1.331 39.405 38.000 0.123 0.000 1.390 171 I HN -0.060 nan 8.210 nan 0.000 0.475 172 A N 5.262 128.214 122.820 0.219 0.000 2.425 172 A HA 0.628 4.948 4.320 -0.000 0.000 0.249 172 A C 0.333 178.109 177.584 0.321 0.000 1.084 172 A CA -0.461 51.753 52.037 0.294 0.000 0.781 172 A CB 0.232 19.302 19.000 0.118 0.000 1.019 172 A HN 0.719 nan 8.150 nan 0.000 0.490 173 K N 2.539 123.118 120.400 0.299 0.000 2.263 173 K HA 0.474 4.794 4.320 -0.000 0.000 0.272 173 K C 0.130 176.857 176.600 0.212 0.000 1.033 173 K CA -0.566 55.861 56.287 0.234 0.000 0.884 173 K CB 0.495 33.075 32.500 0.133 0.000 1.107 173 K HN 0.928 nan 8.250 nan 0.000 0.460 174 R N 1.127 121.730 120.500 0.172 0.000 2.590 174 R HA 0.488 4.828 4.340 -0.000 0.000 0.274 174 R C 0.148 176.366 176.300 -0.136 0.000 1.061 174 R CA 0.723 56.716 56.100 -0.178 0.000 1.081 174 R CB -0.052 30.128 30.300 -0.200 0.000 0.984 174 R HN 1.054 nan 8.270 nan 0.000 0.448 175 C N 0.234 119.405 119.300 -0.215 0.000 3.254 175 C HA 0.601 5.061 4.460 -0.000 0.000 0.374 175 C C -1.144 173.760 174.990 -0.143 0.000 1.710 175 C CA -1.030 57.914 59.018 -0.124 0.000 1.149 175 C CB 1.172 28.872 27.740 -0.067 0.000 2.019 175 C HN 0.918 nan 8.230 nan 0.000 0.427 176 E N -0.335 119.814 120.200 -0.084 0.000 2.266 176 E HA 0.749 5.098 4.350 -0.000 0.000 0.268 176 E C -1.833 174.744 176.600 -0.038 0.000 0.879 176 E CA -0.539 55.823 56.400 -0.063 0.000 0.762 176 E CB 2.276 31.948 29.700 -0.047 0.000 1.199 176 E HN 0.659 nan 8.360 nan 0.000 0.422 177 V N 4.784 124.685 119.914 -0.023 0.000 2.447 177 V HA 0.202 4.321 4.120 -0.000 0.000 0.292 177 V C -0.877 175.223 176.094 0.008 0.000 1.021 177 V CA -0.536 61.761 62.300 -0.006 0.000 0.850 177 V CB 1.601 33.424 31.823 -0.000 0.000 1.005 177 V HN 0.960 nan 8.190 nan 0.000 0.426 178 D N 4.408 124.812 120.400 0.007 0.000 2.723 178 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 178 D C 1.266 177.570 176.300 0.008 0.000 1.138 178 D CA 1.317 55.324 54.000 0.011 0.000 0.676 178 D CB -0.824 39.990 40.800 0.022 0.000 1.069 178 D HN 1.392 nan 8.370 nan 0.000 0.430 179 G N 0.267 109.067 108.800 -0.001 0.000 2.168 179 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.257 179 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.257 179 G C 0.273 175.171 174.900 -0.004 0.000 0.997 179 G CA 1.138 46.235 45.100 -0.005 0.000 0.708 179 G HN 0.618 nan 8.290 nan 0.000 0.520 180 K N 0.364 120.765 120.400 0.001 0.000 2.156 180 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 180 K C 0.191 176.781 176.600 -0.016 0.000 0.950 180 K CA -0.443 55.850 56.287 0.010 0.000 0.849 180 K CB 0.844 33.370 32.500 0.043 0.000 1.100 180 K HN 0.001 nan 8.250 nan 0.000 0.434 181 T N 2.189 116.731 114.554 -0.019 0.000 2.784 181 T HA 0.307 4.657 4.350 -0.000 0.000 0.291 181 T C -0.458 174.190 174.700 -0.086 0.000 0.942 181 T CA -0.171 61.877 62.100 -0.087 0.000 1.161 181 T CB 0.641 69.467 68.868 -0.070 0.000 0.885 181 T HN 0.597 nan 8.240 nan 0.000 0.534 182 A N 3.643 126.347 122.820 -0.193 0.000 2.454 182 A HA 0.811 5.131 4.320 -0.000 0.000 0.302 182 A C -1.695 175.722 177.584 -0.279 0.000 1.079 182 A CA -0.893 51.078 52.037 -0.111 0.000 0.731 182 A CB 1.307 20.279 19.000 -0.047 0.000 1.299 182 A HN 0.734 nan 8.150 nan 0.000 0.413 183 Y N -0.063 120.291 120.300 0.090 0.000 2.406 183 Y HA 0.646 5.196 4.550 -0.000 0.000 0.340 183 Y C 0.240 176.177 175.900 0.062 0.000 0.975 183 Y CA -0.583 57.592 58.100 0.125 0.000 1.056 183 Y CB 1.918 40.520 38.460 0.237 0.000 1.210 183 Y HN 0.795 nan 8.280 nan 0.000 0.448 184 R N 3.283 123.905 120.500 0.203 0.000 2.294 184 R HA 0.587 4.927 4.340 -0.000 0.000 0.319 184 R C -2.071 174.356 176.300 0.213 0.000 0.984 184 R CA -0.444 55.713 56.100 0.095 0.000 0.861 184 R CB 0.578 30.896 30.300 0.029 0.000 1.104 184 R HN 0.671 nan 8.270 nan 0.000 0.451 185 F N 4.601 124.543 119.950 -0.013 0.000 2.610 185 F HA 0.356 4.883 4.527 -0.001 0.000 0.355 185 F C -1.341 174.545 175.800 0.143 0.000 1.140 185 F CA -0.935 57.120 58.000 0.093 0.000 1.037 185 F CB 1.164 40.270 39.000 0.175 0.000 1.287 185 F HN 0.544 nan 8.300 nan 0.000 0.457 186 D N 6.521 126.757 120.400 -0.272 0.000 2.198 186 D HA 0.409 5.049 4.640 -0.000 0.000 0.245 186 D C -0.104 175.993 176.300 -0.338 0.000 1.079 186 D CA 0.170 54.085 54.000 -0.141 0.000 0.854 186 D CB 2.197 43.034 40.800 0.062 0.000 1.148 186 D HN 0.406 nan 8.370 nan 0.000 0.456 187 I N 2.383 122.900 120.570 -0.089 0.000 2.377 187 I HA 0.301 4.471 4.170 -0.000 0.000 0.293 187 I C 0.423 176.624 176.117 0.139 0.000 0.987 187 I CA -0.698 60.576 61.300 -0.042 0.000 1.185 187 I CB 1.083 39.161 38.000 0.130 0.000 1.341 187 I HN -0.042 nan 8.210 nan 0.000 0.455 188 R N 6.763 127.318 120.500 0.092 0.000 2.320 188 R HA 0.441 4.781 4.340 -0.000 0.000 0.319 188 R C 0.516 176.928 176.300 0.187 0.000 0.969 188 R CA -0.538 55.644 56.100 0.137 0.000 0.857 188 R CB 1.530 31.840 30.300 0.017 0.000 1.160 188 R HN 0.692 nan 8.270 nan 0.000 0.491 189 I N 0.731 121.448 120.570 0.244 0.000 2.394 189 I HA -0.204 3.965 4.170 -0.000 0.000 0.251 189 I C 0.942 177.202 176.117 0.239 0.000 1.136 189 I CA 1.445 62.923 61.300 0.296 0.000 1.425 189 I CB 0.109 38.184 38.000 0.124 0.000 1.079 189 I HN 0.525 nan 8.210 nan 0.000 0.425 190 Q N -0.501 119.379 119.800 0.133 0.000 2.391 190 Q HA 0.468 4.808 4.340 -0.000 0.000 0.279 190 Q C -0.361 175.658 176.000 0.031 0.000 1.028 190 Q CA 0.104 55.954 55.803 0.077 0.000 0.836 190 Q CB 2.203 30.971 28.738 0.051 0.000 1.414 190 Q HN 0.280 nan 8.270 nan 0.000 0.397 191 G N 2.073 110.881 108.800 0.012 0.000 2.508 191 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 191 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 191 G C -0.754 174.128 174.900 -0.030 0.000 1.287 191 G CA -0.135 44.956 45.100 -0.014 0.000 0.916 191 G HN 0.710 nan 8.290 nan 0.000 0.574 192 E N 1.646 121.819 120.200 -0.045 0.000 2.585 192 E HA 0.343 4.692 4.350 -0.000 0.000 0.252 192 E C 1.398 177.955 176.600 -0.071 0.000 0.981 192 E CA 1.364 57.729 56.400 -0.057 0.000 0.943 192 E CB -0.518 29.141 29.700 -0.068 0.000 0.923 192 E HN 2.321 nan 8.360 nan 0.000 0.486 193 G N 4.112 112.870 108.800 -0.070 0.000 2.198 193 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.260 193 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.260 193 G C 0.115 174.957 174.900 -0.095 0.000 1.025 193 G CA 0.544 45.594 45.100 -0.084 0.000 0.769 193 G HN 0.689 nan 8.290 nan 0.000 0.507 194 E N 1.004 121.156 120.200 -0.081 0.000 2.558 194 E HA 0.230 4.580 4.350 -0.000 0.000 0.255 194 E C 0.688 177.166 176.600 -0.204 0.000 0.968 194 E CA 0.373 56.722 56.400 -0.086 0.000 0.939 194 E CB 0.200 29.880 29.700 -0.033 0.000 0.921 194 E HN 0.266 nan 8.360 nan 0.000 0.477 195 T N 3.499 117.858 114.554 -0.325 0.000 2.928 195 T HA 0.046 4.395 4.350 -0.000 0.000 0.305 195 T C 0.086 174.219 174.700 -0.946 0.000 1.035 195 T CA -0.600 61.151 62.100 -0.582 0.000 1.145 195 T CB 0.850 69.342 68.868 -0.626 0.000 0.963 195 T HN 0.266 nan 8.240 nan 0.000 0.545 196 V N 4.206 123.725 119.914 -0.658 0.000 2.655 196 V HA 0.242 4.362 4.120 -0.000 0.000 0.300 196 V C -0.228 175.298 176.094 -0.947 0.000 1.044 196 V CA 0.292 62.196 62.300 -0.660 0.000 1.095 196 V CB -0.228 31.297 31.823 -0.497 0.000 0.952 196 V HN 0.642 nan 8.190 nan 0.000 0.485 197 F N 3.930 123.647 119.950 -0.389 0.000 2.563 197 F HA 0.712 5.239 4.527 -0.000 0.000 0.316 197 F C -0.298 175.294 175.800 -0.347 0.000 1.076 197 F CA -0.875 56.941 58.000 -0.306 0.000 0.921 197 F CB 1.535 40.456 39.000 -0.132 0.000 1.209 197 F HN 0.233 nan 8.300 nan 0.000 0.462 198 F N 0.462 120.604 119.950 0.318 0.000 2.541 198 F HA 0.513 5.040 4.527 -0.001 0.000 0.331 198 F C -0.341 175.532 175.800 0.121 0.000 1.057 198 F CA -1.058 57.087 58.000 0.241 0.000 0.975 198 F CB 1.366 40.579 39.000 0.354 0.000 1.246 198 F HN 0.275 nan 8.300 nan 0.000 0.484 199 D N 0.964 121.537 120.400 0.288 0.000 2.757 199 D HA 0.562 5.202 4.640 -0.000 0.000 0.249 199 D C -1.270 175.048 176.300 0.031 0.000 1.168 199 D CA -0.221 53.770 54.000 -0.015 0.000 0.870 199 D CB 1.054 41.859 40.800 0.009 0.000 1.411 199 D HN 0.269 nan 8.370 nan 0.000 0.525 200 F N 0.000 119.949 119.950 -0.002 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 200 F CB 0.000 38.936 39.000 -0.107 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574