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 3pcg_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.102 63.100 0.003 0.000 0.800 1 P CB 0.000 31.702 31.700 0.003 0.000 0.726 2 I N 1.508 122.080 120.570 0.003 0.000 2.441 2 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 2 I C 0.404 176.523 176.117 0.003 0.000 1.049 2 I CA -0.107 61.195 61.300 0.003 0.000 1.381 2 I CB 0.463 38.465 38.000 0.003 0.000 1.409 2 I HN 0.295 nan 8.210 nan 0.000 0.523 3 E N 5.749 125.951 120.200 0.002 0.000 2.210 3 E HA 0.444 4.794 4.350 -0.000 0.000 0.266 3 E C -0.660 175.941 176.600 0.002 0.000 0.883 3 E CA -0.892 55.509 56.400 0.002 0.000 0.761 3 E CB 2.749 32.450 29.700 0.002 0.000 1.156 3 E HN 0.183 nan 8.360 nan 0.000 0.412 4 L N 1.281 122.505 121.223 0.003 0.000 2.657 4 L HA 0.404 4.743 4.340 -0.000 0.000 0.240 4 L C 0.393 177.264 176.870 0.002 0.000 1.151 4 L CA -0.663 54.178 54.840 0.003 0.000 0.831 4 L CB 0.150 42.211 42.059 0.003 0.000 1.539 4 L HN 0.449 nan 8.230 nan 0.000 0.511 5 L N 1.053 122.277 121.223 0.002 0.000 2.439 5 L HA 0.248 4.588 4.340 -0.000 0.000 0.269 5 L C -1.896 174.975 176.870 0.003 0.000 1.179 5 L CA -1.583 53.258 54.840 0.002 0.000 0.828 5 L CB -0.168 41.892 42.059 0.001 0.000 1.106 5 L HN 0.454 nan 8.230 nan 0.000 0.467 6 P HA 0.127 nan 4.420 nan 0.000 0.279 6 P C -0.649 176.654 177.300 0.005 0.000 1.239 6 P CA -0.513 62.589 63.100 0.003 0.000 0.789 6 P CB 0.669 32.371 31.700 0.003 0.000 0.933 7 E N 1.364 121.568 120.200 0.007 0.000 2.383 7 E HA 0.077 4.427 4.350 -0.000 0.000 0.264 7 E C -0.489 176.117 176.600 0.011 0.000 1.050 7 E CA -0.255 56.152 56.400 0.011 0.000 0.896 7 E CB 0.459 30.168 29.700 0.016 0.000 0.982 7 E HN 0.353 nan 8.360 nan 0.000 0.424 8 T N 5.611 120.172 114.554 0.012 0.000 2.902 8 T HA 0.117 4.467 4.350 -0.000 0.000 0.301 8 T C -2.192 172.519 174.700 0.019 0.000 1.012 8 T CA -0.901 61.206 62.100 0.012 0.000 1.151 8 T CB 0.428 69.301 68.868 0.009 0.000 0.946 8 T HN 0.388 nan 8.240 nan 0.000 0.542 9 P HA 0.244 nan 4.420 nan 0.000 0.275 9 P C -0.105 177.213 177.300 0.030 0.000 1.227 9 P CA -0.428 62.684 63.100 0.019 0.000 0.781 9 P CB 0.593 32.299 31.700 0.011 0.000 0.906 10 S N 2.042 117.767 115.700 0.043 0.000 2.600 10 S HA 0.206 4.676 4.470 -0.000 0.000 0.265 10 S C -0.454 174.175 174.600 0.047 0.000 1.325 10 S CA -0.205 58.035 58.200 0.068 0.000 1.002 10 S CB -0.086 63.174 63.200 0.099 0.000 0.921 10 S HN 0.350 nan 8.310 nan 0.000 0.554 11 Q N 1.005 120.839 119.800 0.057 0.000 2.377 11 Q HA 0.223 4.563 4.340 -0.000 0.000 0.279 11 Q C -0.666 175.366 176.000 0.053 0.000 1.049 11 Q CA -0.580 55.245 55.803 0.036 0.000 0.825 11 Q CB 1.626 30.375 28.738 0.018 0.000 1.401 11 Q HN 0.786 nan 8.270 nan 0.000 0.404 12 T N 0.190 114.766 114.554 0.037 0.000 2.937 12 T HA 0.128 4.478 4.350 -0.000 0.000 0.316 12 T C 1.173 175.893 174.700 0.033 0.000 1.079 12 T CA 0.881 63.007 62.100 0.044 0.000 1.131 12 T CB 0.469 69.344 68.868 0.010 0.000 1.000 12 T HN 0.639 nan 8.240 nan 0.000 0.549 13 A N 3.714 126.568 122.820 0.057 0.000 2.119 13 A HA 0.465 4.785 4.320 -0.000 0.000 0.217 13 A C 1.476 179.025 177.584 -0.059 0.000 1.153 13 A CA 0.986 53.014 52.037 -0.015 0.000 0.692 13 A CB -1.372 17.622 19.000 -0.009 0.000 0.799 13 A HN 1.956 nan 8.150 nan 0.000 0.458 14 G N -1.072 107.694 108.800 -0.056 0.000 2.855 14 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.352 14 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.352 14 G C -1.208 173.564 174.900 -0.213 0.000 1.415 14 G CA -0.163 44.867 45.100 -0.117 0.000 0.871 14 G HN 0.206 nan 8.290 nan 0.000 0.543 15 P HA -0.022 nan 4.420 nan 0.000 0.226 15 P C 0.545 177.453 177.300 -0.654 0.000 1.153 15 P CA 1.498 64.252 63.100 -0.576 0.000 0.777 15 P CB -0.010 31.186 31.700 -0.841 0.000 0.794 16 Y N -1.382 118.849 120.300 -0.115 0.000 2.658 16 Y HA 0.175 4.724 4.550 -0.001 0.000 0.276 16 Y C 2.131 177.940 175.900 -0.152 0.000 1.167 16 Y CA -0.855 57.181 58.100 -0.107 0.000 1.230 16 Y CB -0.876 37.542 38.460 -0.070 0.000 1.144 16 Y HN -0.245 nan 8.280 nan 0.000 0.529 17 V N 0.107 119.910 119.914 -0.185 0.000 2.453 17 V HA -0.372 3.747 4.120 -0.000 0.000 0.252 17 V C 1.856 177.808 176.094 -0.237 0.000 1.068 17 V CA 2.421 64.558 62.300 -0.271 0.000 1.070 17 V CB -0.251 31.352 31.823 -0.366 0.000 0.664 17 V HN 0.616 nan 8.190 nan 0.000 0.461 18 H N 0.278 119.361 119.070 0.021 0.000 2.387 18 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 18 H C 2.314 177.635 175.328 -0.013 0.000 1.099 18 H CA 2.071 58.142 56.048 0.038 0.000 1.315 18 H CB -0.329 29.545 29.762 0.188 0.000 1.380 18 H HN 0.651 nan 8.280 nan 0.000 0.513 19 I N -0.778 119.859 120.570 0.113 0.000 2.335 19 I HA -0.107 4.063 4.170 -0.000 0.000 0.251 19 I C 2.291 178.395 176.117 -0.022 0.000 1.129 19 I CA 1.906 63.229 61.300 0.039 0.000 1.402 19 I CB -0.357 37.658 38.000 0.026 0.000 1.069 19 I HN 0.208 nan 8.210 nan 0.000 0.424 20 G N 1.439 110.201 108.800 -0.064 0.000 2.459 20 G HA2 0.165 4.125 3.960 -0.000 0.000 0.213 20 G HA3 0.165 4.125 3.960 -0.000 0.000 0.213 20 G C 1.489 176.310 174.900 -0.131 0.000 1.155 20 G CA 0.353 45.390 45.100 -0.105 0.000 0.811 20 G HN 0.443 nan 8.290 nan 0.000 0.534 21 L N -0.541 120.565 121.223 -0.196 0.000 2.966 21 L HA 0.518 4.858 4.340 -0.000 0.000 0.262 21 L C 0.837 177.724 176.870 0.028 0.000 1.165 21 L CA 0.152 54.876 54.840 -0.194 0.000 0.978 21 L CB 0.972 42.583 42.059 -0.746 0.000 1.337 21 L HN 0.183 nan 8.230 nan 0.000 0.563 22 A N -0.082 122.748 122.820 0.018 0.000 3.453 22 A HA 0.422 4.742 4.320 -0.000 0.000 0.262 22 A C 0.593 178.059 177.584 -0.196 0.000 1.026 22 A CA -0.312 51.679 52.037 -0.077 0.000 0.938 22 A CB 0.107 19.273 19.000 0.276 0.000 1.246 22 A HN 0.080 nan 8.150 nan 0.000 0.546 23 L N 0.280 121.384 121.223 -0.198 0.000 1.997 23 L HA -0.246 4.093 4.340 -0.000 0.000 0.216 23 L C 2.417 179.179 176.870 -0.180 0.000 1.074 23 L CA 2.626 57.379 54.840 -0.145 0.000 0.763 23 L CB -0.501 41.490 42.059 -0.114 0.000 0.890 23 L HN 0.776 nan 8.230 nan 0.000 0.434 24 E N -0.874 119.137 120.200 -0.316 0.000 2.049 24 E HA -0.313 4.037 4.350 -0.000 0.000 0.198 24 E C 2.232 178.700 176.600 -0.220 0.000 1.007 24 E CA 1.385 57.618 56.400 -0.278 0.000 0.809 24 E CB -0.199 29.253 29.700 -0.413 0.000 0.749 24 E HN 0.503 nan 8.360 nan 0.000 0.450 25 A N 0.843 123.473 122.820 -0.316 0.000 1.940 25 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 25 A C 2.314 179.837 177.584 -0.101 0.000 1.176 25 A CA 1.907 53.758 52.037 -0.310 0.000 0.631 25 A CB -0.717 17.970 19.000 -0.521 0.000 0.814 25 A HN 0.391 nan 8.150 nan 0.000 0.446 26 A N -1.725 121.115 122.820 0.033 0.000 2.121 26 A HA 0.347 4.666 4.320 -0.000 0.000 0.218 26 A C 1.908 179.574 177.584 0.136 0.000 1.154 26 A CA 1.428 53.585 52.037 0.200 0.000 0.679 26 A CB -1.056 18.034 19.000 0.150 0.000 0.795 26 A HN 2.040 nan 8.150 nan 0.000 0.458 27 G N -0.748 108.078 108.800 0.044 0.000 2.182 27 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.248 27 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.248 27 G C -0.390 174.516 174.900 0.011 0.000 1.042 27 G CA 0.199 45.316 45.100 0.028 0.000 0.775 27 G HN 0.526 nan 8.290 nan 0.000 0.501 28 N N 0.324 119.018 118.700 -0.009 0.000 2.362 28 N HA 0.651 5.391 4.740 -0.000 0.000 0.299 28 N C -2.487 173.001 175.510 -0.036 0.000 1.170 28 N CA -1.678 51.361 53.050 -0.017 0.000 0.825 28 N CB 1.689 40.167 38.487 -0.015 0.000 1.299 28 N HN 0.072 nan 8.380 nan 0.000 0.502 29 P HA 0.043 nan 4.420 nan 0.000 0.268 29 P C -0.020 177.255 177.300 -0.042 0.000 1.204 29 P CA 0.018 63.098 63.100 -0.032 0.000 0.768 29 P CB 0.127 31.814 31.700 -0.022 0.000 0.842 30 T N 1.147 115.673 114.554 -0.047 0.000 2.862 30 T HA 0.511 4.861 4.350 -0.000 0.000 0.276 30 T C 0.468 175.152 174.700 -0.027 0.000 0.974 30 T CA -0.779 61.291 62.100 -0.051 0.000 0.966 30 T CB 1.240 70.065 68.868 -0.071 0.000 1.072 30 T HN 0.275 nan 8.240 nan 0.000 0.538 31 R N -0.146 120.344 120.500 -0.018 0.000 2.608 31 R HA 0.341 4.681 4.340 -0.000 0.000 0.255 31 R C 1.209 177.515 176.300 0.010 0.000 1.086 31 R CA -0.857 55.242 56.100 -0.002 0.000 1.125 31 R CB 0.418 30.719 30.300 0.001 0.000 1.193 31 R HN 0.703 nan 8.270 nan 0.000 0.553 32 D N 1.013 121.423 120.400 0.017 0.000 2.106 32 D HA -0.168 4.471 4.640 -0.000 0.000 0.191 32 D C -0.128 176.198 176.300 0.043 0.000 0.997 32 D CA 1.772 55.788 54.000 0.026 0.000 0.834 32 D CB 0.348 41.164 40.800 0.025 0.000 0.956 32 D HN 0.347 nan 8.370 nan 0.000 0.448 33 Q N 0.579 120.412 119.800 0.055 0.000 2.341 33 Q HA 0.262 4.602 4.340 -0.000 0.000 0.268 33 Q C -0.883 175.178 176.000 0.101 0.000 1.013 33 Q CA -0.462 55.395 55.803 0.090 0.000 0.798 33 Q CB 2.103 30.901 28.738 0.100 0.000 1.253 33 Q HN -0.012 nan 8.270 nan 0.000 0.457 34 E N 2.467 122.746 120.200 0.131 0.000 2.238 34 E HA 0.425 4.774 4.350 -0.000 0.000 0.267 34 E C -0.681 176.073 176.600 0.257 0.000 0.887 34 E CA -0.759 55.726 56.400 0.142 0.000 0.769 34 E CB 2.214 31.962 29.700 0.081 0.000 1.187 34 E HN 0.555 nan 8.360 nan 0.000 0.416 35 I N 2.513 123.245 120.570 0.270 0.000 2.301 35 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 35 I C 0.292 176.715 176.117 0.509 0.000 1.046 35 I CA -0.226 61.277 61.300 0.338 0.000 1.282 35 I CB 0.630 38.728 38.000 0.164 0.000 1.409 35 I HN 0.267 nan 8.210 nan 0.000 0.484 36 W N 6.023 127.433 121.300 0.182 0.000 3.878 36 W HA 0.179 4.838 4.660 -0.001 0.000 0.372 36 W C 0.334 176.913 176.519 0.101 0.000 1.166 36 W CA -0.537 56.883 57.345 0.126 0.000 0.923 36 W CB 1.232 30.763 29.460 0.118 0.000 1.827 36 W HN 0.517 nan 8.180 nan 0.000 0.625 37 N N 1.865 120.173 118.700 -0.654 0.000 2.421 37 N HA 0.016 4.756 4.740 -0.000 0.000 0.201 37 N C -0.414 175.064 175.510 -0.054 0.000 1.198 37 N CA 0.220 52.980 53.050 -0.483 0.000 0.838 37 N CB -0.162 37.859 38.487 -0.777 0.000 1.011 37 N HN 0.200 nan 8.380 nan 0.000 0.463 38 R N 0.288 120.822 120.500 0.058 0.000 2.352 38 R HA 0.313 4.653 4.340 -0.000 0.000 0.304 38 R C 0.198 176.539 176.300 0.068 0.000 1.104 38 R CA -0.460 55.717 56.100 0.127 0.000 0.991 38 R CB 0.525 30.892 30.300 0.111 0.000 1.140 38 R HN -0.001 nan 8.270 nan 0.000 0.540 39 L N 1.800 123.042 121.223 0.032 0.000 2.179 39 L HA 0.256 4.596 4.340 -0.000 0.000 0.208 39 L C 0.750 177.566 176.870 -0.089 0.000 1.096 39 L CA 1.084 55.858 54.840 -0.109 0.000 0.779 39 L CB 0.018 41.974 42.059 -0.171 0.000 0.922 39 L HN 0.508 nan 8.230 nan 0.000 0.443 40 A N -0.734 122.157 122.820 0.118 0.000 2.355 40 A HA 0.572 4.892 4.320 -0.000 0.000 0.317 40 A C -0.315 177.388 177.584 0.199 0.000 1.094 40 A CA -0.635 51.531 52.037 0.215 0.000 0.764 40 A CB 0.710 19.822 19.000 0.187 0.000 1.230 40 A HN 0.026 nan 8.150 nan 0.000 0.448 41 K N 2.828 123.343 120.400 0.192 0.000 2.174 41 K HA 0.332 4.651 4.320 -0.000 0.000 0.275 41 K C -1.745 174.994 176.600 0.232 0.000 1.015 41 K CA -1.834 54.546 56.287 0.155 0.000 0.933 41 K CB 0.997 33.556 32.500 0.099 0.000 1.025 41 K HN 0.316 nan 8.250 nan 0.000 0.463 42 P HA -0.273 nan 4.420 nan 0.000 0.222 42 P C 0.071 177.333 177.300 -0.063 0.000 1.155 42 P CA 1.718 64.810 63.100 -0.014 0.000 0.890 42 P CB -0.005 31.676 31.700 -0.031 0.000 0.790 43 D N -1.952 118.472 120.400 0.039 0.000 2.324 43 D HA 0.203 4.843 4.640 -0.000 0.000 0.235 43 D C 0.331 176.697 176.300 0.111 0.000 1.095 43 D CA -0.173 53.853 54.000 0.042 0.000 0.871 43 D CB -0.486 40.330 40.800 0.027 0.000 0.906 43 D HN 0.113 nan 8.370 nan 0.000 0.522 44 A N 1.510 124.473 122.820 0.238 0.000 2.331 44 A HA 0.481 4.801 4.320 -0.000 0.000 0.283 44 A C -2.147 175.571 177.584 0.225 0.000 1.142 44 A CA -1.446 50.709 52.037 0.196 0.000 0.812 44 A CB 0.404 19.513 19.000 0.182 0.000 1.074 44 A HN 0.090 nan 8.150 nan 0.000 0.497 45 P HA 0.434 nan 4.420 nan 0.000 0.269 45 P C 0.472 177.718 177.300 -0.090 0.000 1.215 45 P CA 1.159 64.257 63.100 -0.003 0.000 0.780 45 P CB 0.747 32.412 31.700 -0.058 0.000 0.898 46 G N 1.093 109.855 108.800 -0.062 0.000 2.541 46 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 46 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 46 G C -1.204 173.680 174.900 -0.025 0.000 1.286 46 G CA -0.839 44.186 45.100 -0.125 0.000 0.894 46 G HN 0.530 nan 8.290 nan 0.000 0.575 47 E N 0.999 121.157 120.200 -0.071 0.000 2.217 47 E HA 0.184 4.534 4.350 -0.000 0.000 0.279 47 E C 0.137 176.746 176.600 0.014 0.000 1.068 47 E CA -0.260 56.144 56.400 0.005 0.000 0.882 47 E CB 0.313 29.996 29.700 -0.028 0.000 1.039 47 E HN 0.453 nan 8.360 nan 0.000 0.418 48 H N 3.790 122.850 119.070 -0.018 0.000 2.803 48 H HA 0.218 4.773 4.556 -0.000 0.000 0.330 48 H C 0.421 175.778 175.328 0.048 0.000 1.057 48 H CA 0.082 56.144 56.048 0.024 0.000 1.458 48 H CB 0.635 30.421 29.762 0.040 0.000 1.470 48 H HN 0.493 nan 8.280 nan 0.000 0.560 49 I N 0.826 121.478 120.570 0.137 0.000 3.074 49 I HA 0.427 4.597 4.170 -0.000 0.000 0.310 49 I C -1.592 174.613 176.117 0.147 0.000 1.153 49 I CA -1.370 60.024 61.300 0.157 0.000 0.993 49 I CB 2.524 40.664 38.000 0.234 0.000 1.237 49 I HN 0.275 nan 8.210 nan 0.000 0.443 50 L N 4.396 125.693 121.223 0.124 0.000 2.341 50 L HA 0.648 4.988 4.340 -0.000 0.000 0.278 50 L C -1.568 175.345 176.870 0.073 0.000 1.005 50 L CA -0.332 54.525 54.840 0.030 0.000 0.818 50 L CB 1.604 43.668 42.059 0.008 0.000 1.259 50 L HN 0.618 nan 8.230 nan 0.000 0.418 51 L N 6.425 127.666 121.223 0.030 0.000 2.329 51 L HA 0.656 4.996 4.340 -0.000 0.000 0.279 51 L C -0.817 175.942 176.870 -0.186 0.000 1.014 51 L CA -0.903 53.988 54.840 0.085 0.000 0.814 51 L CB 1.778 44.006 42.059 0.282 0.000 1.257 51 L HN 0.588 nan 8.230 nan 0.000 0.424 52 L N 0.663 121.635 121.223 -0.419 0.000 2.469 52 L HA 1.055 5.395 4.340 -0.000 0.000 0.256 52 L C -0.661 175.574 176.870 -1.058 0.000 1.006 52 L CA -0.355 53.993 54.840 -0.818 0.000 0.832 52 L CB 1.359 43.170 42.059 -0.414 0.000 1.421 52 L HN 0.654 nan 8.230 nan 0.000 0.410 53 G N 0.708 108.664 108.800 -1.406 0.000 2.451 53 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 53 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 53 G C -2.110 172.420 174.900 -0.617 0.000 1.427 53 G CA -0.545 44.063 45.100 -0.821 0.000 0.792 53 G HN 0.757 nan 8.290 nan 0.000 0.498 54 Q N -1.207 118.473 119.800 -0.199 0.000 2.433 54 Q HA 0.704 5.044 4.340 -0.000 0.000 0.279 54 Q C -1.117 174.813 176.000 -0.116 0.000 1.105 54 Q CA -0.973 54.727 55.803 -0.171 0.000 0.815 54 Q CB 3.313 31.881 28.738 -0.284 0.000 1.403 54 Q HN 0.406 nan 8.270 nan 0.000 0.435 55 V N 1.741 121.528 119.914 -0.212 0.000 2.495 55 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 55 V C -1.399 174.481 176.094 -0.356 0.000 1.031 55 V CA -0.700 61.530 62.300 -0.117 0.000 0.871 55 V CB 0.977 32.838 31.823 0.064 0.000 0.988 55 V HN 0.617 nan 8.190 nan 0.000 0.432 56 Y N 2.120 122.464 120.300 0.073 0.000 2.446 56 Y HA 0.559 5.108 4.550 -0.001 0.000 0.345 56 Y C 0.231 176.163 175.900 0.053 0.000 0.984 56 Y CA -1.168 56.965 58.100 0.056 0.000 1.058 56 Y CB 1.596 40.067 38.460 0.018 0.000 1.220 56 Y HN 0.827 nan 8.280 nan 0.000 0.455 57 D N -0.064 120.464 120.400 0.213 0.000 2.466 57 D HA 0.221 4.861 4.640 -0.000 0.000 0.262 57 D C 1.409 177.764 176.300 0.092 0.000 1.177 57 D CA -0.417 53.661 54.000 0.130 0.000 1.035 57 D CB 0.553 41.424 40.800 0.119 0.000 1.105 57 D HN 0.652 nan 8.370 nan 0.000 0.551 58 G N -0.842 107.990 108.800 0.054 0.000 2.470 58 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 58 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 58 G C 1.017 175.901 174.900 -0.028 0.000 1.121 58 G CA 0.253 45.364 45.100 0.019 0.000 0.766 58 G HN 0.500 nan 8.290 nan 0.000 0.553 59 N N 0.391 119.058 118.700 -0.055 0.000 2.336 59 N HA 0.103 4.842 4.740 -0.000 0.000 0.189 59 N C 1.638 176.903 175.510 -0.409 0.000 1.113 59 N CA 0.831 53.762 53.050 -0.198 0.000 0.858 59 N CB 0.478 38.890 38.487 -0.125 0.000 0.970 59 N HN 0.380 nan 8.380 nan 0.000 0.471 60 G N 0.667 109.337 108.800 -0.217 0.000 2.136 60 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.242 60 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.242 60 G C -0.351 174.564 174.900 0.025 0.000 0.989 60 G CA -0.021 44.993 45.100 -0.144 0.000 0.682 60 G HN 0.540 nan 8.290 nan 0.000 0.522 61 H N -0.707 118.489 119.070 0.210 0.000 2.487 61 H HA 0.568 5.124 4.556 -0.001 0.000 0.333 61 H C 0.982 176.419 175.328 0.183 0.000 1.114 61 H CA -0.955 55.207 56.048 0.191 0.000 1.310 61 H CB 1.136 30.960 29.762 0.103 0.000 1.462 61 H HN 0.172 nan 8.280 nan 0.000 0.516 62 L N 2.843 124.209 121.223 0.238 0.000 2.453 62 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 62 L C -0.278 176.618 176.870 0.043 0.000 1.182 62 L CA -0.295 54.530 54.840 -0.025 0.000 0.858 62 L CB 0.587 42.624 42.059 -0.038 0.000 1.120 62 L HN 0.392 nan 8.230 nan 0.000 0.474 63 V N 5.214 125.128 119.914 -0.000 0.000 2.334 63 V HA 0.196 4.316 4.120 -0.000 0.000 0.267 63 V C 0.856 177.012 176.094 0.104 0.000 1.040 63 V CA -0.249 62.090 62.300 0.065 0.000 0.866 63 V CB 0.839 32.700 31.823 0.064 0.000 1.019 63 V HN 0.697 nan 8.190 nan 0.000 0.468 64 R N 2.464 123.052 120.500 0.147 0.000 2.426 64 R HA 0.150 4.490 4.340 -0.000 0.000 0.263 64 R C -0.062 176.486 176.300 0.415 0.000 0.961 64 R CA 0.148 56.395 56.100 0.245 0.000 1.086 64 R CB 0.094 30.542 30.300 0.247 0.000 1.186 64 R HN 0.858 nan 8.270 nan 0.000 0.537 65 D N -1.244 119.356 120.400 0.334 0.000 2.692 65 D HA -0.022 4.618 4.640 -0.000 0.000 0.290 65 D C -0.085 176.403 176.300 0.314 0.000 1.455 65 D CA -0.446 53.803 54.000 0.416 0.000 0.796 65 D CB -0.043 40.869 40.800 0.188 0.000 1.131 65 D HN -0.031 nan 8.370 nan 0.000 0.467 66 S N -0.280 115.612 115.700 0.321 0.000 2.603 66 S HA 0.613 5.083 4.470 -0.000 0.000 0.268 66 S C -0.375 174.487 174.600 0.437 0.000 1.317 66 S CA -0.787 57.585 58.200 0.287 0.000 1.012 66 S CB 1.010 64.325 63.200 0.191 0.000 0.926 66 S HN 0.241 nan 8.310 nan 0.000 0.539 67 F N 1.536 121.621 119.950 0.224 0.000 2.557 67 F HA 0.704 5.231 4.527 -0.000 0.000 0.316 67 F C -1.933 173.996 175.800 0.216 0.000 1.141 67 F CA -1.144 57.005 58.000 0.249 0.000 0.922 67 F CB 1.120 40.253 39.000 0.222 0.000 1.194 67 F HN 0.546 nan 8.300 nan 0.000 0.443 68 L N 5.179 126.024 121.223 -0.631 0.000 2.362 68 L HA 0.561 4.900 4.340 -0.000 0.000 0.271 68 L C -0.796 175.609 176.870 -0.775 0.000 1.002 68 L CA -0.506 53.998 54.840 -0.561 0.000 0.818 68 L CB 2.240 43.920 42.059 -0.632 0.000 1.298 68 L HN 0.552 nan 8.230 nan 0.000 0.420 69 E N 1.545 121.490 120.200 -0.426 0.000 2.227 69 E HA 0.756 5.106 4.350 -0.000 0.000 0.268 69 E C -1.274 175.165 176.600 -0.268 0.000 0.907 69 E CA -0.903 55.269 56.400 -0.381 0.000 0.786 69 E CB 3.061 32.750 29.700 -0.017 0.000 1.191 69 E HN 0.390 nan 8.360 nan 0.000 0.411 70 V N -0.985 118.701 119.914 -0.380 0.000 2.962 70 V HA 0.675 4.795 4.120 -0.000 0.000 0.313 70 V C -1.280 174.893 176.094 0.130 0.000 1.099 70 V CA -0.874 61.353 62.300 -0.122 0.000 0.971 70 V CB 2.364 34.072 31.823 -0.191 0.000 1.028 70 V HN 0.841 nan 8.190 nan 0.000 0.430 71 W N 5.176 126.509 121.300 0.055 0.000 2.968 71 W HA 0.690 5.350 4.660 0.000 0.000 0.337 71 W C -1.626 175.044 176.519 0.251 0.000 1.060 71 W CA -0.413 57.062 57.345 0.217 0.000 1.240 71 W CB 2.163 31.789 29.460 0.277 0.000 1.370 71 W HN 1.049 nan 8.180 nan 0.000 0.459 72 Q N 3.789 123.544 119.800 -0.076 0.000 2.462 72 Q HA 0.754 5.094 4.340 -0.000 0.000 0.285 72 Q C -1.245 174.402 176.000 -0.588 0.000 1.035 72 Q CA -0.955 54.711 55.803 -0.228 0.000 0.799 72 Q CB 1.991 30.660 28.738 -0.115 0.000 1.452 72 Q HN 0.392 nan 8.270 nan 0.000 0.404 73 A N 1.293 123.490 122.820 -1.039 0.000 2.327 73 A HA 0.410 4.729 4.320 -0.000 0.000 0.255 73 A C -0.237 177.031 177.584 -0.526 0.000 1.099 73 A CA 0.182 51.568 52.037 -1.085 0.000 0.801 73 A CB -0.047 18.354 19.000 -0.999 0.000 1.062 73 A HN 0.883 nan 8.150 nan 0.000 0.496 74 D N -0.466 119.637 120.400 -0.496 0.000 2.447 74 D HA 0.405 5.045 4.640 -0.000 0.000 0.265 74 D C 1.100 177.039 176.300 -0.602 0.000 1.250 74 D CA 0.158 53.676 54.000 -0.804 0.000 1.046 74 D CB 0.254 40.666 40.800 -0.646 0.000 1.095 74 D HN 0.468 nan 8.370 nan 0.000 0.555 75 A N -0.200 122.260 122.820 -0.600 0.000 2.024 75 A HA -0.211 4.108 4.320 -0.000 0.000 0.220 75 A C 1.535 178.943 177.584 -0.294 0.000 1.164 75 A CA 1.208 53.007 52.037 -0.397 0.000 0.643 75 A CB -0.751 18.047 19.000 -0.336 0.000 0.806 75 A HN 0.563 nan 8.150 nan 0.000 0.451 76 N N -0.617 117.917 118.700 -0.278 0.000 2.398 76 N HA 0.143 4.883 4.740 -0.000 0.000 0.188 76 N C 1.027 176.415 175.510 -0.204 0.000 1.122 76 N CA 0.925 53.856 53.050 -0.198 0.000 0.866 76 N CB 0.203 38.601 38.487 -0.149 0.000 0.970 76 N HN 0.632 nan 8.380 nan 0.000 0.462 77 G N 1.113 109.746 108.800 -0.279 0.000 2.198 77 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.257 77 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.257 77 G C -0.381 174.349 174.900 -0.284 0.000 1.042 77 G CA -0.038 44.886 45.100 -0.293 0.000 0.791 77 G HN 0.413 nan 8.290 nan 0.000 0.502 78 E N -0.943 119.082 120.200 -0.292 0.000 2.183 78 E HA 0.534 4.883 4.350 -0.000 0.000 0.271 78 E C -0.926 175.517 176.600 -0.262 0.000 0.919 78 E CA -0.975 55.314 56.400 -0.185 0.000 0.781 78 E CB 1.284 30.934 29.700 -0.083 0.000 1.140 78 E HN 0.230 nan 8.360 nan 0.000 0.402 79 Y N 1.872 122.113 120.300 -0.098 0.000 2.383 79 Y HA 0.079 4.629 4.550 -0.000 0.000 0.344 79 Y C 0.223 176.100 175.900 -0.039 0.000 0.986 79 Y CA -0.442 57.545 58.100 -0.188 0.000 1.175 79 Y CB 0.977 39.331 38.460 -0.176 0.000 1.152 79 Y HN 0.235 nan 8.280 nan 0.000 0.511 80 Q N 4.126 123.990 119.800 0.107 0.000 2.571 80 Q HA 0.048 4.388 4.340 -0.000 0.000 0.222 80 Q C 0.476 176.641 176.000 0.275 0.000 1.167 80 Q CA -0.159 55.745 55.803 0.169 0.000 0.966 80 Q CB 0.551 29.393 28.738 0.174 0.000 1.274 80 Q HN 0.824 nan 8.270 nan 0.000 0.552 81 D N 0.378 120.997 120.400 0.364 0.000 2.234 81 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 81 D C 0.344 176.819 176.300 0.292 0.000 0.962 81 D CA 0.260 54.537 54.000 0.462 0.000 0.855 81 D CB 0.174 41.214 40.800 0.399 0.000 0.951 81 D HN 0.258 nan 8.370 nan 0.000 0.500 82 A N 0.664 123.605 122.820 0.202 0.000 2.797 82 A HA 0.135 4.454 4.320 -0.000 0.000 0.296 82 A C -0.642 177.037 177.584 0.158 0.000 1.580 82 A CA -0.488 51.640 52.037 0.151 0.000 1.277 82 A CB -1.510 17.551 19.000 0.101 0.000 1.101 82 A HN 0.289 nan 8.150 nan 0.000 0.562 83 Y N 3.132 123.483 120.300 0.084 0.000 2.632 83 Y HA 0.192 4.742 4.550 -0.000 0.000 0.329 83 Y C 0.371 176.308 175.900 0.061 0.000 1.174 83 Y CA 1.164 59.313 58.100 0.081 0.000 1.469 83 Y CB 0.216 38.722 38.460 0.077 0.000 1.242 83 Y HN 0.710 nan 8.280 nan 0.000 0.540 84 N N 5.476 123.976 118.700 -0.332 0.000 2.431 84 N HA 0.118 4.858 4.740 -0.000 0.000 0.275 84 N C -0.321 175.015 175.510 -0.290 0.000 1.091 84 N CA -0.524 52.427 53.050 -0.166 0.000 0.922 84 N CB 1.264 39.713 38.487 -0.063 0.000 1.666 84 N HN 0.819 nan 8.380 nan 0.000 0.484 85 L N 1.892 123.038 121.223 -0.128 0.000 2.376 85 L HA 0.036 4.376 4.340 -0.000 0.000 0.219 85 L C 1.419 178.255 176.870 -0.057 0.000 1.133 85 L CA 0.974 55.765 54.840 -0.082 0.000 0.816 85 L CB 0.091 42.168 42.059 0.029 0.000 0.933 85 L HN 0.598 nan 8.230 nan 0.000 0.449 86 E N -0.626 119.545 120.200 -0.048 0.000 2.371 86 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 86 E C 0.266 176.850 176.600 -0.027 0.000 1.012 86 E CA -0.254 56.133 56.400 -0.022 0.000 0.860 86 E CB 0.173 29.869 29.700 -0.006 0.000 0.811 86 E HN 0.387 nan 8.360 nan 0.000 0.502 87 N N 0.672 119.334 118.700 -0.063 0.000 2.407 87 N HA -0.032 4.707 4.740 -0.000 0.000 0.250 87 N C 0.468 175.969 175.510 -0.015 0.000 1.236 87 N CA 0.244 53.264 53.050 -0.050 0.000 0.879 87 N CB 1.002 39.421 38.487 -0.113 0.000 1.088 87 N HN 0.071 nan 8.380 nan 0.000 0.450 88 A N 1.641 124.486 122.820 0.040 0.000 2.016 88 A HA 0.055 4.375 4.320 -0.000 0.000 0.217 88 A C 0.252 177.931 177.584 0.159 0.000 1.162 88 A CA 0.876 52.965 52.037 0.087 0.000 0.662 88 A CB -0.110 18.945 19.000 0.092 0.000 0.812 88 A HN 0.572 nan 8.150 nan 0.000 0.450 89 F N -0.243 119.686 119.950 -0.036 0.000 2.596 89 F HA 0.517 5.044 4.527 -0.000 0.000 0.311 89 F C -1.680 174.088 175.800 -0.054 0.000 1.116 89 F CA -1.341 56.628 58.000 -0.050 0.000 0.957 89 F CB 1.441 40.398 39.000 -0.072 0.000 1.250 89 F HN -0.058 nan 8.300 nan 0.000 0.444 90 N N 3.267 121.352 118.700 -1.026 0.000 2.296 90 N HA 0.211 4.950 4.740 -0.000 0.000 0.294 90 N C -0.173 174.729 175.510 -1.013 0.000 1.033 90 N CA -0.398 52.239 53.050 -0.688 0.000 0.839 90 N CB 2.228 40.455 38.487 -0.433 0.000 1.395 90 N HN 0.581 nan 8.380 nan 0.000 0.479 91 S N 0.728 116.184 115.700 -0.407 0.000 2.481 91 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 91 S C 0.208 174.921 174.600 0.188 0.000 0.996 91 S CA 0.576 58.649 58.200 -0.213 0.000 0.942 91 S CB -0.083 62.889 63.200 -0.381 0.000 0.768 91 S HN 0.518 nan 8.310 nan 0.000 0.520 92 F N 0.446 120.577 119.950 0.303 0.000 2.522 92 F HA 0.695 5.222 4.527 -0.000 0.000 0.324 92 F C 0.255 176.207 175.800 0.252 0.000 1.077 92 F CA -0.333 57.918 58.000 0.418 0.000 0.944 92 F CB 1.483 40.756 39.000 0.455 0.000 1.175 92 F HN 0.008 nan 8.300 nan 0.000 0.468 93 G N 3.867 112.285 108.800 -0.637 0.000 2.600 93 G HA2 0.656 4.616 3.960 -0.000 0.000 0.293 93 G HA3 0.656 4.616 3.960 -0.000 0.000 0.293 93 G C -2.011 172.439 174.900 -0.750 0.000 1.408 93 G CA -1.122 43.706 45.100 -0.453 0.000 0.782 93 G HN 0.677 nan 8.290 nan 0.000 0.482 94 R N -0.749 119.476 120.500 -0.459 0.000 2.651 94 R HA 0.767 5.107 4.340 -0.000 0.000 0.278 94 R C -1.279 174.539 176.300 -0.804 0.000 1.010 94 R CA -0.739 55.067 56.100 -0.489 0.000 0.896 94 R CB 2.422 32.720 30.300 -0.004 0.000 1.211 94 R HN 0.644 nan 8.270 nan 0.000 0.456 95 T N -0.135 113.950 114.554 -0.782 0.000 2.787 95 T HA 0.861 5.211 4.350 -0.000 0.000 0.297 95 T C -1.746 172.792 174.700 -0.270 0.000 1.221 95 T CA -0.359 61.253 62.100 -0.813 0.000 1.006 95 T CB 1.985 70.545 68.868 -0.515 0.000 1.328 95 T HN 0.738 nan 8.240 nan 0.000 0.509 96 A N 0.923 123.777 122.820 0.057 0.000 2.610 96 A HA 0.769 5.089 4.320 -0.000 0.000 0.291 96 A C -0.289 177.443 177.584 0.247 0.000 1.086 96 A CA -0.428 51.776 52.037 0.280 0.000 0.677 96 A CB 1.076 20.350 19.000 0.456 0.000 1.278 96 A HN 1.119 nan 8.150 nan 0.000 0.414 97 T N -0.340 114.365 114.554 0.253 0.000 2.882 97 T HA 0.575 4.925 4.350 -0.000 0.000 0.287 97 T C 0.480 175.205 174.700 0.041 0.000 0.992 97 T CA 0.289 62.508 62.100 0.199 0.000 1.076 97 T CB 0.657 69.667 68.868 0.238 0.000 0.961 97 T HN 1.583 nan 8.240 nan 0.000 0.490 98 T N 1.271 115.826 114.554 0.002 0.000 2.928 98 T HA 0.137 4.486 4.350 -0.000 0.000 0.305 98 T C 0.669 175.381 174.700 0.020 0.000 1.035 98 T CA -0.562 61.483 62.100 -0.092 0.000 1.145 98 T CB -0.115 68.740 68.868 -0.020 0.000 0.963 98 T HN 0.439 nan 8.240 nan 0.000 0.545 99 F N 1.430 121.432 119.950 0.086 0.000 2.365 99 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 99 F C 2.039 177.875 175.800 0.060 0.000 1.090 99 F CA 0.397 58.447 58.000 0.084 0.000 1.408 99 F CB -0.702 38.352 39.000 0.090 0.000 1.060 99 F HN 0.703 nan 8.300 nan 0.000 0.534 100 D N 0.369 120.880 120.400 0.186 0.000 2.296 100 D HA 0.027 4.667 4.640 -0.000 0.000 0.248 100 D C 2.233 178.583 176.300 0.082 0.000 1.162 100 D CA 0.901 54.971 54.000 0.117 0.000 0.956 100 D CB -1.093 39.758 40.800 0.085 0.000 1.011 100 D HN 0.096 nan 8.370 nan 0.000 0.404 101 A N 0.269 123.122 122.820 0.055 0.000 1.940 101 A HA 0.194 4.514 4.320 -0.000 0.000 0.219 101 A C 2.027 179.627 177.584 0.027 0.000 1.176 101 A CA 2.683 54.740 52.037 0.034 0.000 0.631 101 A CB -1.312 17.698 19.000 0.017 0.000 0.814 101 A HN 1.003 nan 8.150 nan 0.000 0.446 102 G N -0.913 107.911 108.800 0.041 0.000 2.198 102 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 102 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 102 G C -0.142 174.764 174.900 0.010 0.000 1.042 102 G CA 0.576 45.703 45.100 0.044 0.000 0.791 102 G HN 0.804 nan 8.290 nan 0.000 0.502 103 E N -0.054 120.146 120.200 -0.001 0.000 2.199 103 E HA 0.597 4.947 4.350 -0.000 0.000 0.269 103 E C 0.584 177.178 176.600 -0.009 0.000 0.899 103 E CA -1.408 54.946 56.400 -0.076 0.000 0.772 103 E CB 1.178 30.800 29.700 -0.129 0.000 1.155 103 E HN 0.419 nan 8.360 nan 0.000 0.408 104 W N 2.638 123.927 121.300 -0.019 0.000 2.578 104 W HA 0.660 5.320 4.660 -0.000 0.000 0.353 104 W C -0.939 175.546 176.519 -0.058 0.000 1.088 104 W CA -0.868 56.453 57.345 -0.040 0.000 1.235 104 W CB 0.828 30.257 29.460 -0.052 0.000 1.362 104 W HN 0.533 nan 8.180 nan 0.000 0.592 105 T N 0.133 114.828 114.554 0.235 0.000 2.900 105 T HA 0.693 5.043 4.350 -0.000 0.000 0.303 105 T C -1.774 172.969 174.700 0.071 0.000 1.142 105 T CA -0.787 61.340 62.100 0.045 0.000 1.007 105 T CB 2.246 71.068 68.868 -0.077 0.000 1.156 105 T HN 0.607 nan 8.240 nan 0.000 0.490 106 L N 1.631 122.817 121.223 -0.062 0.000 2.472 106 L HA 0.565 4.905 4.340 -0.000 0.000 0.260 106 L C -1.394 175.280 176.870 -0.328 0.000 0.963 106 L CA -0.502 54.268 54.840 -0.116 0.000 0.829 106 L CB 2.102 44.206 42.059 0.076 0.000 1.348 106 L HN 0.876 nan 8.230 nan 0.000 0.408 107 H N 3.266 122.365 119.070 0.049 0.000 2.595 107 H HA 0.543 5.099 4.556 -0.000 0.000 0.313 107 H C -0.657 174.717 175.328 0.076 0.000 1.023 107 H CA -0.278 55.817 56.048 0.077 0.000 1.218 107 H CB 1.806 31.616 29.762 0.080 0.000 1.403 107 H HN 0.666 nan 8.280 nan 0.000 0.477 108 T N 1.643 116.281 114.554 0.140 0.000 2.618 108 T HA 0.498 4.848 4.350 -0.000 0.000 0.293 108 T C -0.808 173.877 174.700 -0.025 0.000 1.093 108 T CA -0.424 61.743 62.100 0.112 0.000 1.061 108 T CB 1.197 70.141 68.868 0.126 0.000 1.498 108 T HN 0.359 nan 8.240 nan 0.000 0.494 109 V N -0.025 119.830 119.914 -0.098 0.000 3.019 109 V HA 0.768 4.888 4.120 -0.000 0.000 0.317 109 V C -0.412 175.544 176.094 -0.229 0.000 1.094 109 V CA -1.079 61.054 62.300 -0.278 0.000 1.000 109 V CB 1.518 33.045 31.823 -0.494 0.000 1.060 109 V HN 0.932 nan 8.190 nan 0.000 0.443 110 K N 2.971 123.202 120.400 -0.283 0.000 2.297 110 K HA 0.468 4.788 4.320 -0.000 0.000 0.286 110 K C -2.447 173.921 176.600 -0.387 0.000 1.053 110 K CA -1.856 54.187 56.287 -0.406 0.000 0.940 110 K CB 0.982 33.175 32.500 -0.512 0.000 1.019 110 K HN 0.687 nan 8.250 nan 0.000 0.475 111 P HA 0.059 nan 4.420 nan 0.000 0.271 111 P C -0.191 176.911 177.300 -0.330 0.000 1.216 111 P CA -0.303 62.586 63.100 -0.353 0.000 0.776 111 P CB 1.012 32.524 31.700 -0.313 0.000 0.881 112 G N 1.779 110.377 108.800 -0.336 0.000 2.572 112 G HA2 0.342 4.302 3.960 -0.000 0.000 0.261 112 G HA3 0.342 4.302 3.960 -0.000 0.000 0.261 112 G C -0.384 174.376 174.900 -0.233 0.000 1.197 112 G CA -0.530 44.414 45.100 -0.260 0.000 0.870 112 G HN 0.369 nan 8.290 nan 0.000 0.548 113 V N 0.225 120.049 119.914 -0.151 0.000 2.649 113 V HA 0.420 4.539 4.120 -0.000 0.000 0.292 113 V C 0.657 176.703 176.094 -0.080 0.000 1.055 113 V CA -0.194 62.055 62.300 -0.086 0.000 1.023 113 V CB 1.020 32.818 31.823 -0.043 0.000 0.992 113 V HN 0.788 nan 8.190 nan 0.000 0.480 114 V N 2.493 122.391 119.914 -0.026 0.000 2.962 114 V HA 0.736 4.855 4.120 -0.000 0.000 0.313 114 V C -0.609 175.522 176.094 0.061 0.000 1.099 114 V CA -1.039 61.270 62.300 0.015 0.000 0.971 114 V CB 2.409 34.258 31.823 0.043 0.000 1.028 114 V HN 0.745 nan 8.190 nan 0.000 0.430 115 N N 3.386 122.117 118.700 0.052 0.000 2.508 115 N HA 0.395 5.134 4.740 -0.000 0.000 0.285 115 N C -0.154 175.384 175.510 0.047 0.000 1.144 115 N CA -0.407 52.670 53.050 0.044 0.000 0.978 115 N CB 0.847 39.350 38.487 0.028 0.000 1.180 115 N HN 1.031 nan 8.380 nan 0.000 0.484 116 N N -0.201 118.516 118.700 0.029 0.000 2.322 116 N HA 0.163 4.902 4.740 -0.000 0.000 0.270 116 N C 0.719 176.233 175.510 0.008 0.000 1.286 116 N CA -0.266 52.789 53.050 0.009 0.000 0.948 116 N CB -0.101 38.380 38.487 -0.010 0.000 1.164 116 N HN 0.431 nan 8.380 nan 0.000 0.551 117 A N -0.765 122.053 122.820 -0.004 0.000 1.972 117 A HA 0.067 4.386 4.320 -0.000 0.000 0.219 117 A C 1.962 179.548 177.584 0.003 0.000 1.169 117 A CA 1.890 53.927 52.037 -0.000 0.000 0.635 117 A CB -1.270 17.726 19.000 -0.006 0.000 0.810 117 A HN 0.878 nan 8.150 nan 0.000 0.446 118 A N -1.831 120.989 122.820 0.001 0.000 2.238 118 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 118 A C 1.748 179.335 177.584 0.006 0.000 1.177 118 A CA 1.131 53.170 52.037 0.003 0.000 0.804 118 A CB -0.964 18.037 19.000 0.001 0.000 0.823 118 A HN 1.841 nan 8.150 nan 0.000 0.482 119 G N -1.649 107.156 108.800 0.009 0.000 2.176 119 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.253 119 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.253 119 G C 0.177 175.084 174.900 0.011 0.000 0.979 119 G CA 0.170 45.276 45.100 0.011 0.000 0.641 119 G HN 0.803 nan 8.290 nan 0.000 0.530 120 V N 2.652 122.572 119.914 0.011 0.000 2.498 120 V HA 0.471 4.590 4.120 -0.000 0.000 0.279 120 V C -1.456 174.652 176.094 0.022 0.000 1.048 120 V CA -1.506 60.802 62.300 0.014 0.000 0.967 120 V CB 1.460 33.288 31.823 0.010 0.000 0.988 120 V HN 0.183 nan 8.190 nan 0.000 0.473 121 P HA 0.263 nan 4.420 nan 0.000 0.276 121 P C -0.645 176.690 177.300 0.059 0.000 1.230 121 P CA -0.113 63.009 63.100 0.038 0.000 0.776 121 P CB 0.602 32.318 31.700 0.027 0.000 0.888 122 M N 1.969 121.624 119.600 0.092 0.000 2.409 122 M HA 0.528 5.008 4.480 -0.000 0.000 0.329 122 M C 0.725 177.149 176.300 0.207 0.000 1.180 122 M CA -0.848 54.540 55.300 0.147 0.000 1.053 122 M CB 1.582 34.276 32.600 0.157 0.000 1.586 122 M HN 0.305 nan 8.290 nan 0.000 0.461 123 A N 2.468 125.469 122.820 0.301 0.000 2.406 123 A HA 0.457 4.777 4.320 -0.000 0.000 0.243 123 A C -2.437 175.360 177.584 0.355 0.000 1.082 123 A CA -1.199 51.036 52.037 0.330 0.000 0.786 123 A CB -0.768 18.470 19.000 0.395 0.000 1.029 123 A HN 0.446 nan 8.150 nan 0.000 0.495 124 P HA 0.139 nan 4.420 nan 0.000 0.262 124 P C -0.621 176.720 177.300 0.069 0.000 1.182 124 P CA 1.002 64.147 63.100 0.074 0.000 0.761 124 P CB 0.208 31.945 31.700 0.063 0.000 0.795 125 H N 1.665 120.635 119.070 -0.166 0.000 3.042 125 H HA 0.515 5.071 4.556 -0.000 0.000 0.346 125 H C -1.418 173.751 175.328 -0.264 0.000 1.294 125 H CA -1.039 54.720 56.048 -0.481 0.000 1.141 125 H CB 0.756 29.897 29.762 -1.035 0.000 1.872 125 H HN 0.155 nan 8.280 nan 0.000 0.541 126 I N 2.261 122.682 120.570 -0.250 0.000 2.406 126 I HA 0.165 4.335 4.170 -0.000 0.000 0.290 126 I C -0.258 175.859 176.117 0.001 0.000 0.999 126 I CA -0.810 60.416 61.300 -0.123 0.000 1.124 126 I CB 1.506 39.431 38.000 -0.126 0.000 1.289 126 I HN 0.381 nan 8.210 nan 0.000 0.441 127 N N 7.554 126.350 118.700 0.159 0.000 2.488 127 N HA 0.494 5.233 4.740 -0.000 0.000 0.274 127 N C -0.691 174.940 175.510 0.201 0.000 1.111 127 N CA 0.012 53.206 53.050 0.240 0.000 0.974 127 N CB 1.950 40.646 38.487 0.348 0.000 1.089 127 N HN 0.433 nan 8.380 nan 0.000 0.465 128 I N 0.684 121.379 120.570 0.209 0.000 2.608 128 I HA 0.236 4.405 4.170 -0.000 0.000 0.295 128 I C -0.243 175.994 176.117 0.201 0.000 1.049 128 I CA -0.605 60.774 61.300 0.133 0.000 1.063 128 I CB 1.998 40.032 38.000 0.057 0.000 1.248 128 I HN 0.238 nan 8.210 nan 0.000 0.424 129 S N 5.550 121.310 115.700 0.100 0.000 2.502 129 S HA 0.653 5.123 4.470 -0.000 0.000 0.304 129 S C -0.918 173.565 174.600 -0.194 0.000 1.097 129 S CA -0.498 57.696 58.200 -0.010 0.000 1.045 129 S CB 1.951 65.215 63.200 0.106 0.000 1.019 129 S HN 0.421 nan 8.310 nan 0.000 0.481 130 L N 3.356 124.360 121.223 -0.364 0.000 2.346 130 L HA 0.824 5.164 4.340 -0.000 0.000 0.276 130 L C -1.860 174.710 176.870 -0.500 0.000 1.006 130 L CA -0.233 54.436 54.840 -0.285 0.000 0.817 130 L CB 0.618 42.593 42.059 -0.140 0.000 1.272 130 L HN 0.561 nan 8.230 nan 0.000 0.421 131 F N 3.921 123.915 119.950 0.074 0.000 2.563 131 F HA 0.943 5.470 4.527 -0.001 0.000 0.316 131 F C 0.205 176.062 175.800 0.096 0.000 1.076 131 F CA -0.047 58.020 58.000 0.111 0.000 0.921 131 F CB 2.210 41.341 39.000 0.219 0.000 1.209 131 F HN 0.803 nan 8.300 nan 0.000 0.462 132 A N 1.663 124.612 122.820 0.216 0.000 2.549 132 A HA 0.575 4.895 4.320 -0.000 0.000 0.291 132 A C -1.153 176.458 177.584 0.044 0.000 1.034 132 A CA -1.223 50.882 52.037 0.114 0.000 0.655 132 A CB 1.155 20.209 19.000 0.089 0.000 1.299 132 A HN 0.892 nan 8.150 nan 0.000 0.427 133 R N 0.466 120.962 120.500 -0.007 0.000 2.623 133 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 133 R C 0.923 177.212 176.300 -0.019 0.000 1.043 133 R CA 0.947 57.022 56.100 -0.042 0.000 1.083 133 R CB 0.193 30.437 30.300 -0.094 0.000 0.974 133 R HN 2.571 nan 8.270 nan 0.000 0.436 134 G N 2.356 111.144 108.800 -0.021 0.000 2.176 134 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 134 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 134 G C 0.063 174.948 174.900 -0.024 0.000 0.979 134 G CA 0.234 45.323 45.100 -0.019 0.000 0.641 134 G HN 0.593 nan 8.290 nan 0.000 0.530 135 I N 1.623 122.180 120.570 -0.021 0.000 2.390 135 I HA 0.251 4.421 4.170 -0.000 0.000 0.283 135 I C 0.881 176.986 176.117 -0.019 0.000 1.016 135 I CA -0.990 60.282 61.300 -0.046 0.000 1.151 135 I CB 1.268 39.229 38.000 -0.065 0.000 1.293 135 I HN -0.065 nan 8.210 nan 0.000 0.458 136 N N 5.428 124.108 118.700 -0.033 0.000 2.188 136 N HA 0.021 4.761 4.740 -0.000 0.000 0.184 136 N C 0.320 175.837 175.510 0.011 0.000 1.018 136 N CA 1.332 54.377 53.050 -0.009 0.000 0.858 136 N CB 0.776 39.252 38.487 -0.020 0.000 0.989 136 N HN 0.510 nan 8.380 nan 0.000 0.426 137 I N 1.595 122.144 120.570 -0.036 0.000 2.569 137 I HA 0.076 4.245 4.170 -0.000 0.000 0.290 137 I C -0.429 175.574 176.117 -0.191 0.000 1.088 137 I CA -0.893 60.383 61.300 -0.041 0.000 1.047 137 I CB 1.524 39.470 38.000 -0.090 0.000 1.237 137 I HN 0.116 nan 8.210 nan 0.000 0.421 138 H N 6.706 125.593 119.070 -0.305 0.000 2.948 138 H HA 0.185 4.741 4.556 -0.001 0.000 0.351 138 H C -1.315 173.627 175.328 -0.645 0.000 1.079 138 H CA -0.200 55.453 56.048 -0.659 0.000 1.407 138 H CB 0.378 29.301 29.762 -1.398 0.000 1.373 138 H HN 0.466 nan 8.280 nan 0.000 0.605 139 L N 3.350 124.179 121.223 -0.657 0.000 2.289 139 L HA 0.231 4.571 4.340 -0.000 0.000 0.285 139 L C 0.469 177.108 176.870 -0.385 0.000 1.049 139 L CA -0.557 53.910 54.840 -0.621 0.000 0.804 139 L CB 0.798 42.281 42.059 -0.959 0.000 1.195 139 L HN 0.543 nan 8.230 nan 0.000 0.428 140 H N 1.438 120.506 119.070 -0.002 0.000 2.458 140 H HA 0.521 5.077 4.556 -0.001 0.000 0.330 140 H C -0.386 175.225 175.328 0.471 0.000 1.111 140 H CA -0.127 56.076 56.048 0.259 0.000 1.245 140 H CB 2.276 32.232 29.762 0.324 0.000 1.456 140 H HN 0.547 nan 8.280 nan 0.000 0.488 141 T N 2.061 116.977 114.554 0.604 0.000 2.731 141 T HA 0.509 4.859 4.350 -0.000 0.000 0.300 141 T C -0.968 174.025 174.700 0.488 0.000 1.283 141 T CA -0.726 61.668 62.100 0.491 0.000 1.005 141 T CB 1.970 71.040 68.868 0.335 0.000 1.420 141 T HN 0.608 nan 8.240 nan 0.000 0.503 142 R N 0.918 121.671 120.500 0.422 0.000 2.744 142 R HA 0.652 4.991 4.340 -0.000 0.000 0.279 142 R C -1.384 174.838 176.300 -0.131 0.000 0.977 142 R CA -0.792 55.413 56.100 0.175 0.000 0.906 142 R CB 2.020 32.462 30.300 0.237 0.000 1.197 142 R HN 0.538 nan 8.270 nan 0.000 0.463 143 L N 3.328 124.262 121.223 -0.483 0.000 2.287 143 L HA 0.512 4.851 4.340 -0.000 0.000 0.287 143 L C -1.503 174.892 176.870 -0.791 0.000 1.022 143 L CA -0.487 53.783 54.840 -0.949 0.000 0.814 143 L CB 0.544 41.948 42.059 -1.091 0.000 1.217 143 L HN 0.575 nan 8.230 nan 0.000 0.420 144 Y N 3.519 123.441 120.300 -0.629 0.000 2.621 144 Y HA 0.558 5.107 4.550 -0.001 0.000 0.334 144 Y C -0.627 174.847 175.900 -0.710 0.000 1.074 144 Y CA -0.564 57.228 58.100 -0.513 0.000 1.149 144 Y CB 1.603 39.980 38.460 -0.138 0.000 1.302 144 Y HN 0.342 nan 8.280 nan 0.000 0.501 145 F N 0.821 120.787 119.950 0.027 0.000 2.436 145 F HA 0.236 4.763 4.527 -0.000 0.000 0.340 145 F C 1.027 176.875 175.800 0.080 0.000 1.113 145 F CA -1.195 56.753 58.000 -0.087 0.000 1.022 145 F CB 0.982 39.776 39.000 -0.344 0.000 1.128 145 F HN 0.559 nan 8.300 nan 0.000 0.466 146 D N 0.355 120.942 120.400 0.310 0.000 2.218 146 D HA -0.210 4.429 4.640 -0.000 0.000 0.204 146 D C 0.853 177.283 176.300 0.217 0.000 0.976 146 D CA 1.199 55.339 54.000 0.233 0.000 0.853 146 D CB -0.609 40.314 40.800 0.206 0.000 0.939 146 D HN 0.586 nan 8.370 nan 0.000 0.481 147 D N -0.108 120.463 120.400 0.285 0.000 2.344 147 D HA -0.034 4.606 4.640 -0.000 0.000 0.242 147 D C 0.138 176.526 176.300 0.146 0.000 1.159 147 D CA -0.029 54.090 54.000 0.197 0.000 0.859 147 D CB -0.179 40.746 40.800 0.208 0.000 0.925 147 D HN 0.132 nan 8.370 nan 0.000 0.510 148 E N -0.266 120.026 120.200 0.152 0.000 3.428 148 E HA 0.275 4.625 4.350 -0.000 0.000 0.191 148 E C 1.118 177.776 176.600 0.096 0.000 0.980 148 E CA -0.154 56.317 56.400 0.118 0.000 1.305 148 E CB 0.829 30.622 29.700 0.156 0.000 1.105 148 E HN 0.252 nan 8.360 nan 0.000 0.455 149 A N 0.867 123.734 122.820 0.078 0.000 1.915 149 A HA -0.328 3.991 4.320 -0.000 0.000 0.220 149 A C 2.120 179.724 177.584 0.033 0.000 1.198 149 A CA 1.852 53.918 52.037 0.049 0.000 0.647 149 A CB -0.331 18.694 19.000 0.041 0.000 0.825 149 A HN 0.276 nan 8.150 nan 0.000 0.456 150 Q N -1.103 118.718 119.800 0.034 0.000 2.077 150 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 150 Q C 2.471 178.487 176.000 0.026 0.000 0.989 150 Q CA 1.817 57.634 55.803 0.024 0.000 0.853 150 Q CB -0.392 28.360 28.738 0.022 0.000 0.907 150 Q HN 0.731 nan 8.270 nan 0.000 0.418 151 A N 1.094 123.940 122.820 0.043 0.000 1.897 151 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 151 A C 1.718 179.331 177.584 0.048 0.000 1.181 151 A CA 1.379 53.449 52.037 0.055 0.000 0.620 151 A CB -0.486 18.562 19.000 0.081 0.000 0.821 151 A HN 0.318 nan 8.150 nan 0.000 0.443 152 N N 0.996 119.721 118.700 0.041 0.000 2.094 152 N HA -0.173 4.567 4.740 -0.000 0.000 0.191 152 N C 1.791 177.260 175.510 -0.068 0.000 1.023 152 N CA 1.679 54.703 53.050 -0.043 0.000 0.857 152 N CB -0.653 37.796 38.487 -0.064 0.000 1.013 152 N HN 0.486 nan 8.380 nan 0.000 0.426 153 A N 1.025 123.829 122.820 -0.027 0.000 1.972 153 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 153 A C 1.884 179.453 177.584 -0.024 0.000 1.169 153 A CA 1.328 53.349 52.037 -0.027 0.000 0.635 153 A CB -0.196 18.797 19.000 -0.011 0.000 0.810 153 A HN 0.292 nan 8.150 nan 0.000 0.446 154 K N -1.414 118.980 120.400 -0.010 0.000 2.374 154 K HA 0.131 4.451 4.320 -0.000 0.000 0.196 154 K C 0.128 176.729 176.600 0.001 0.000 1.023 154 K CA -0.271 56.014 56.287 -0.002 0.000 1.103 154 K CB -0.088 32.417 32.500 0.009 0.000 0.848 154 K HN 0.402 nan 8.250 nan 0.000 0.528 155 C N 3.803 123.097 119.300 -0.010 0.000 2.633 155 C HA 0.082 4.542 4.460 -0.000 0.000 0.415 155 C C -0.827 174.156 174.990 -0.012 0.000 1.393 155 C CA -1.777 57.246 59.018 0.008 0.000 1.700 155 C CB 0.449 28.186 27.740 -0.005 0.000 2.541 155 C HN 0.344 nan 8.230 nan 0.000 0.603 156 P HA -0.080 nan 4.420 nan 0.000 0.221 156 P C 1.453 178.740 177.300 -0.022 0.000 1.150 156 P CA 1.333 64.427 63.100 -0.010 0.000 0.800 156 P CB 0.091 31.786 31.700 -0.007 0.000 0.787 157 V N -0.088 119.808 119.914 -0.030 0.000 2.379 157 V HA -0.140 3.979 4.120 -0.000 0.000 0.243 157 V C 2.594 178.692 176.094 0.006 0.000 1.035 157 V CA 1.082 63.350 62.300 -0.053 0.000 1.035 157 V CB -1.210 30.527 31.823 -0.144 0.000 0.673 157 V HN -0.007 nan 8.190 nan 0.000 0.457 158 L N 0.763 121.968 121.223 -0.030 0.000 2.127 158 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 158 L C 2.102 178.948 176.870 -0.040 0.000 1.089 158 L CA 1.814 56.601 54.840 -0.089 0.000 0.757 158 L CB -0.967 40.878 42.059 -0.357 0.000 0.899 158 L HN 0.347 nan 8.230 nan 0.000 0.434 159 N N -0.813 117.868 118.700 -0.033 0.000 2.459 159 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 159 N C 1.698 177.211 175.510 0.005 0.000 1.046 159 N CA 0.756 53.795 53.050 -0.017 0.000 0.904 159 N CB 0.036 38.512 38.487 -0.019 0.000 0.964 159 N HN 0.406 nan 8.380 nan 0.000 0.444 160 L N 0.728 121.966 121.223 0.025 0.000 2.395 160 L HA 0.128 4.467 4.340 -0.000 0.000 0.218 160 L C 0.564 177.472 176.870 0.063 0.000 1.130 160 L CA 0.240 55.107 54.840 0.045 0.000 0.826 160 L CB 0.040 42.131 42.059 0.055 0.000 0.941 160 L HN 0.003 nan 8.230 nan 0.000 0.451 161 I N 0.181 120.789 120.570 0.063 0.000 2.379 161 I HA -0.031 4.139 4.170 -0.000 0.000 0.290 161 I C 1.364 177.493 176.117 0.019 0.000 1.063 161 I CA -0.048 61.282 61.300 0.050 0.000 1.351 161 I CB 0.859 38.883 38.000 0.040 0.000 1.410 161 I HN 0.164 nan 8.210 nan 0.000 0.505 162 E N 4.227 124.438 120.200 0.018 0.000 2.055 162 E HA -0.222 4.127 4.350 -0.000 0.000 0.209 162 E C 0.326 176.926 176.600 -0.001 0.000 1.036 162 E CA 1.389 57.794 56.400 0.009 0.000 0.849 162 E CB 0.076 29.782 29.700 0.009 0.000 0.767 162 E HN 0.572 nan 8.360 nan 0.000 0.461 163 Q N 0.007 119.803 119.800 -0.006 0.000 2.322 163 Q HA 0.121 4.461 4.340 -0.000 0.000 0.256 163 Q C -1.911 174.078 176.000 -0.018 0.000 0.960 163 Q CA -1.718 54.077 55.803 -0.013 0.000 0.934 163 Q CB 1.201 29.930 28.738 -0.016 0.000 1.200 163 Q HN 0.014 nan 8.270 nan 0.000 0.435 164 P HA -0.234 nan 4.420 nan 0.000 0.217 164 P C 0.723 178.007 177.300 -0.026 0.000 1.151 164 P CA 1.542 64.628 63.100 -0.022 0.000 0.849 164 P CB 0.481 32.170 31.700 -0.018 0.000 0.787 165 Q N -0.944 118.841 119.800 -0.025 0.000 2.170 165 Q HA -0.112 4.228 4.340 -0.000 0.000 0.203 165 Q C 2.101 178.079 176.000 -0.036 0.000 0.976 165 Q CA 1.295 57.082 55.803 -0.027 0.000 0.858 165 Q CB -0.661 28.062 28.738 -0.026 0.000 0.907 165 Q HN 0.314 nan 8.270 nan 0.000 0.433 166 R N 0.321 120.796 120.500 -0.040 0.000 2.115 166 R HA 0.040 4.380 4.340 -0.000 0.000 0.226 166 R C 2.123 178.388 176.300 -0.058 0.000 1.100 166 R CA 0.876 56.942 56.100 -0.057 0.000 0.980 166 R CB -0.126 30.137 30.300 -0.060 0.000 0.875 166 R HN 0.267 nan 8.270 nan 0.000 0.445 167 R N 0.972 121.444 120.500 -0.046 0.000 2.120 167 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 167 R C 1.918 178.194 176.300 -0.039 0.000 1.123 167 R CA 1.336 57.405 56.100 -0.050 0.000 0.975 167 R CB -0.185 30.076 30.300 -0.064 0.000 0.866 167 R HN 0.347 nan 8.270 nan 0.000 0.446 168 E N 0.032 120.215 120.200 -0.028 0.000 2.209 168 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 168 E C 1.951 178.561 176.600 0.018 0.000 0.993 168 E CA 1.707 58.104 56.400 -0.005 0.000 0.819 168 E CB -0.106 29.589 29.700 -0.008 0.000 0.745 168 E HN 0.481 nan 8.360 nan 0.000 0.477 169 T N -0.817 113.732 114.554 -0.009 0.000 2.929 169 T HA -0.097 4.253 4.350 -0.000 0.000 0.271 169 T C 1.637 176.398 174.700 0.102 0.000 1.085 169 T CA 0.718 62.807 62.100 -0.018 0.000 1.125 169 T CB -0.148 68.657 68.868 -0.104 0.000 0.874 169 T HN 0.110 nan 8.240 nan 0.000 0.494 170 L N -0.053 121.266 121.223 0.160 0.000 2.592 170 L HA 0.429 4.768 4.340 -0.000 0.000 0.227 170 L C 0.104 177.171 176.870 0.328 0.000 1.127 170 L CA -0.141 54.905 54.840 0.343 0.000 0.884 170 L CB -0.184 42.021 42.059 0.243 0.000 1.065 170 L HN 0.262 nan 8.230 nan 0.000 0.457 171 I N 0.717 121.432 120.570 0.241 0.000 2.304 171 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 171 I C 0.660 176.918 176.117 0.234 0.000 1.018 171 I CA -0.145 61.257 61.300 0.170 0.000 1.260 171 I CB 1.363 39.424 38.000 0.102 0.000 1.390 171 I HN -0.075 nan 8.210 nan 0.000 0.475 172 A N 5.119 128.028 122.820 0.149 0.000 2.401 172 A HA 0.658 4.978 4.320 -0.000 0.000 0.259 172 A C 0.362 178.129 177.584 0.306 0.000 1.103 172 A CA -0.530 51.656 52.037 0.247 0.000 0.789 172 A CB 0.185 19.226 19.000 0.068 0.000 1.035 172 A HN 0.712 nan 8.150 nan 0.000 0.491 173 K N 2.806 123.377 120.400 0.285 0.000 2.262 173 K HA 0.419 4.739 4.320 -0.000 0.000 0.282 173 K C 0.245 176.981 176.600 0.226 0.000 1.066 173 K CA -0.541 55.885 56.287 0.231 0.000 0.901 173 K CB 0.364 32.943 32.500 0.133 0.000 1.089 173 K HN 0.920 nan 8.250 nan 0.000 0.476 174 R N 1.434 122.051 120.500 0.196 0.000 2.570 174 R HA 0.327 4.667 4.340 -0.000 0.000 0.277 174 R C 0.157 176.383 176.300 -0.124 0.000 1.039 174 R CA 0.690 56.693 56.100 -0.161 0.000 1.065 174 R CB -0.277 29.886 30.300 -0.227 0.000 0.964 174 R HN 0.999 nan 8.270 nan 0.000 0.428 175 C N 0.752 119.935 119.300 -0.196 0.000 3.275 175 C HA 0.734 5.194 4.460 -0.000 0.000 0.373 175 C C -0.922 173.985 174.990 -0.139 0.000 1.934 175 C CA -0.947 58.003 59.018 -0.114 0.000 1.228 175 C CB 1.447 29.152 27.740 -0.058 0.000 2.317 175 C HN 0.929 nan 8.230 nan 0.000 0.437 176 E N -0.319 119.830 120.200 -0.084 0.000 2.304 176 E HA 0.651 5.001 4.350 -0.000 0.000 0.277 176 E C -2.026 174.550 176.600 -0.041 0.000 0.898 176 E CA -0.402 55.957 56.400 -0.068 0.000 0.764 176 E CB 2.286 31.952 29.700 -0.057 0.000 1.216 176 E HN 0.659 nan 8.360 nan 0.000 0.419 177 V N 4.793 124.690 119.914 -0.029 0.000 2.376 177 V HA 0.260 4.380 4.120 -0.000 0.000 0.287 177 V C -0.761 175.333 176.094 0.000 0.000 1.015 177 V CA -0.598 61.694 62.300 -0.012 0.000 0.834 177 V CB 1.546 33.363 31.823 -0.010 0.000 1.001 177 V HN 0.948 nan 8.190 nan 0.000 0.428 178 D N 4.091 124.491 120.400 -0.000 0.000 2.699 178 D HA -0.179 4.460 4.640 -0.000 0.000 0.239 178 D C 1.294 177.595 176.300 0.000 0.000 1.136 178 D CA 1.282 55.285 54.000 0.004 0.000 0.668 178 D CB -1.080 39.729 40.800 0.014 0.000 1.060 178 D HN 1.375 nan 8.370 nan 0.000 0.429 179 G N 0.003 108.799 108.800 -0.007 0.000 2.233 179 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.270 179 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.270 179 G C 0.304 175.198 174.900 -0.011 0.000 1.011 179 G CA 1.371 46.464 45.100 -0.012 0.000 0.762 179 G HN 0.749 nan 8.290 nan 0.000 0.511 180 K N 0.218 120.614 120.400 -0.007 0.000 2.164 180 K HA 0.657 4.977 4.320 -0.000 0.000 0.258 180 K C 0.290 176.877 176.600 -0.021 0.000 0.951 180 K CA -0.401 55.887 56.287 0.002 0.000 0.844 180 K CB 1.089 33.607 32.500 0.030 0.000 1.099 180 K HN -0.038 nan 8.250 nan 0.000 0.435 181 T N 2.725 117.264 114.554 -0.026 0.000 2.817 181 T HA 0.435 4.785 4.350 -0.000 0.000 0.295 181 T C -0.436 174.217 174.700 -0.079 0.000 0.958 181 T CA 0.243 62.293 62.100 -0.085 0.000 1.157 181 T CB 0.351 69.181 68.868 -0.063 0.000 0.898 181 T HN 0.678 nan 8.240 nan 0.000 0.536 182 A N 3.584 126.298 122.820 -0.176 0.000 2.527 182 A HA 0.843 5.163 4.320 -0.000 0.000 0.293 182 A C -1.810 175.631 177.584 -0.239 0.000 1.117 182 A CA -0.875 51.105 52.037 -0.096 0.000 0.723 182 A CB 1.422 20.395 19.000 -0.045 0.000 1.313 182 A HN 0.750 nan 8.150 nan 0.000 0.411 183 Y N -0.323 120.018 120.300 0.069 0.000 2.433 183 Y HA 0.594 5.143 4.550 -0.000 0.000 0.337 183 Y C 0.109 176.041 175.900 0.053 0.000 1.026 183 Y CA -0.454 57.709 58.100 0.105 0.000 1.037 183 Y CB 2.077 40.660 38.460 0.205 0.000 1.245 183 Y HN 0.804 nan 8.280 nan 0.000 0.443 184 R N 3.431 124.055 120.500 0.206 0.000 2.346 184 R HA 0.589 4.928 4.340 -0.000 0.000 0.311 184 R C -2.049 174.384 176.300 0.223 0.000 0.983 184 R CA -0.508 55.652 56.100 0.100 0.000 0.880 184 R CB 0.732 31.051 30.300 0.031 0.000 1.100 184 R HN 0.663 nan 8.270 nan 0.000 0.453 185 F N 4.628 124.583 119.950 0.010 0.000 2.716 185 F HA 0.354 4.880 4.527 -0.001 0.000 0.354 185 F C -1.393 174.499 175.800 0.153 0.000 1.168 185 F CA -0.893 57.171 58.000 0.107 0.000 1.045 185 F CB 1.152 40.252 39.000 0.167 0.000 1.311 185 F HN 0.526 nan 8.300 nan 0.000 0.477 186 D N 6.402 126.652 120.400 -0.250 0.000 2.177 186 D HA 0.432 5.072 4.640 -0.000 0.000 0.247 186 D C -0.121 175.953 176.300 -0.377 0.000 1.063 186 D CA 0.141 54.049 54.000 -0.152 0.000 0.867 186 D CB 2.337 43.170 40.800 0.055 0.000 1.168 186 D HN 0.429 nan 8.370 nan 0.000 0.445 187 I N 2.023 122.516 120.570 -0.128 0.000 2.377 187 I HA 0.315 4.485 4.170 -0.000 0.000 0.293 187 I C 0.304 176.483 176.117 0.103 0.000 0.987 187 I CA -0.671 60.573 61.300 -0.093 0.000 1.185 187 I CB 1.209 39.248 38.000 0.064 0.000 1.341 187 I HN -0.027 nan 8.210 nan 0.000 0.455 188 R N 6.408 126.948 120.500 0.066 0.000 2.310 188 R HA 0.439 4.778 4.340 -0.000 0.000 0.316 188 R C 0.700 177.106 176.300 0.176 0.000 1.004 188 R CA -0.472 55.704 56.100 0.127 0.000 0.900 188 R CB 1.407 31.723 30.300 0.028 0.000 1.152 188 R HN 0.666 nan 8.270 nan 0.000 0.513 189 I N 0.689 121.405 120.570 0.243 0.000 2.208 189 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 189 I C 1.055 177.310 176.117 0.229 0.000 1.097 189 I CA 1.531 63.005 61.300 0.290 0.000 1.363 189 I CB 0.013 38.084 38.000 0.118 0.000 1.051 189 I HN 0.526 nan 8.210 nan 0.000 0.413 190 Q N -0.523 119.353 119.800 0.127 0.000 2.456 190 Q HA 0.473 4.813 4.340 -0.000 0.000 0.284 190 Q C -0.249 175.772 176.000 0.035 0.000 1.061 190 Q CA 0.060 55.908 55.803 0.076 0.000 0.799 190 Q CB 2.368 31.137 28.738 0.051 0.000 1.445 190 Q HN 0.326 nan 8.270 nan 0.000 0.411 191 G N 1.894 110.703 108.800 0.015 0.000 2.542 191 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.235 191 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.235 191 G C -0.677 174.207 174.900 -0.026 0.000 1.286 191 G CA -0.019 45.075 45.100 -0.011 0.000 0.904 191 G HN 0.731 nan 8.290 nan 0.000 0.577 192 E N 1.608 121.782 120.200 -0.043 0.000 2.606 192 E HA 0.346 4.695 4.350 -0.000 0.000 0.248 192 E C 1.393 177.953 176.600 -0.066 0.000 1.005 192 E CA 1.343 57.710 56.400 -0.055 0.000 0.946 192 E CB -0.580 29.081 29.700 -0.067 0.000 0.928 192 E HN 2.315 nan 8.360 nan 0.000 0.494 193 G N 4.053 112.815 108.800 -0.063 0.000 2.198 193 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.260 193 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.260 193 G C 0.097 174.947 174.900 -0.084 0.000 1.025 193 G CA 0.498 45.553 45.100 -0.075 0.000 0.769 193 G HN 0.689 nan 8.290 nan 0.000 0.507 194 E N 0.821 120.980 120.200 -0.067 0.000 2.558 194 E HA 0.215 4.565 4.350 -0.000 0.000 0.255 194 E C 0.810 177.307 176.600 -0.172 0.000 0.968 194 E CA 0.494 56.856 56.400 -0.064 0.000 0.939 194 E CB 0.236 29.922 29.700 -0.023 0.000 0.921 194 E HN 0.283 nan 8.360 nan 0.000 0.477 195 T N 3.145 117.534 114.554 -0.276 0.000 2.930 195 T HA 0.057 4.406 4.350 -0.000 0.000 0.306 195 T C -0.008 174.158 174.700 -0.890 0.000 1.045 195 T CA -0.622 61.156 62.100 -0.536 0.000 1.134 195 T CB 0.899 69.392 68.868 -0.623 0.000 0.961 195 T HN 0.234 nan 8.240 nan 0.000 0.545 196 V N 4.193 123.705 119.914 -0.670 0.000 2.572 196 V HA 0.271 4.391 4.120 -0.000 0.000 0.291 196 V C -0.351 175.163 176.094 -0.966 0.000 1.039 196 V CA 0.208 62.124 62.300 -0.639 0.000 1.055 196 V CB -0.256 31.294 31.823 -0.455 0.000 0.969 196 V HN 0.631 nan 8.190 nan 0.000 0.482 197 F N 4.361 124.102 119.950 -0.349 0.000 2.532 197 F HA 0.692 5.219 4.527 -0.000 0.000 0.321 197 F C -0.222 175.413 175.800 -0.274 0.000 1.089 197 F CA -0.909 56.917 58.000 -0.289 0.000 0.926 197 F CB 1.492 40.422 39.000 -0.117 0.000 1.168 197 F HN 0.246 nan 8.300 nan 0.000 0.459 198 F N 0.536 120.691 119.950 0.341 0.000 2.457 198 F HA 0.513 5.039 4.527 -0.001 0.000 0.330 198 F C -0.197 175.689 175.800 0.144 0.000 1.069 198 F CA -0.987 57.170 58.000 0.261 0.000 1.009 198 F CB 1.131 40.359 39.000 0.380 0.000 1.276 198 F HN 0.273 nan 8.300 nan 0.000 0.492 199 D N 0.519 121.113 120.400 0.324 0.000 2.896 199 D HA 0.555 5.195 4.640 -0.000 0.000 0.241 199 D C -1.279 175.064 176.300 0.071 0.000 1.188 199 D CA -0.202 53.813 54.000 0.025 0.000 0.879 199 D CB 1.168 41.990 40.800 0.036 0.000 1.553 199 D HN 0.272 nan 8.370 nan 0.000 0.515 200 F N 0.000 119.922 119.950 -0.047 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.950 58.000 -0.083 0.000 1.383 200 F CB 0.000 38.914 39.000 -0.144 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574