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 3eu9_1_A DATA FIRST_RESID 50 DATA SEQUENCE MTHIDDYSTW DIVKATQYGI YERCRELVEA GYDVRQPDKE NVTLLHWAAI DATA SEQUENCE NNRIDLVKYY ISKGAIVDQL GGDLNSTPLH WATRQGHLSM VVQLMKYGAD DATA SEQUENCE PSLIDGEGCS CIHLAAQFGH TSIVAYLIAK GQDVDMMDQN GMTPLMWAAY DATA SEQUENCE RTHSVDPTRL LLTFNVSVNL GDKYHKNTAL HWAVLAGNTT VISLLLEAGA DATA SEQUENCE NVDAQNIKGE SALDLAKQRK NVWMINHLQE AR 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 50 M HA 0.000 nan 4.480 nan 0.000 0.227 50 M C 0.000 176.213 176.300 -0.145 0.000 1.140 50 M CA 0.000 55.219 55.300 -0.135 0.000 0.988 50 M CB 0.000 32.552 32.600 -0.080 0.000 1.302 51 T N 2.113 116.611 114.554 -0.093 0.000 2.817 51 T HA 0.565 4.915 4.350 0.000 0.000 0.293 51 T C -0.670 173.998 174.700 -0.052 0.000 0.964 51 T CA -0.077 62.010 62.100 -0.021 0.000 1.085 51 T CB 0.048 68.923 68.868 0.011 0.000 0.921 51 T HN 0.555 nan 8.240 nan 0.000 0.502 52 H N 2.808 121.903 119.070 0.041 0.000 2.934 52 H HA 0.264 4.820 4.556 0.001 0.000 0.273 52 H C 1.228 176.542 175.328 -0.024 0.000 1.121 52 H CA -0.534 55.551 56.048 0.063 0.000 1.451 52 H CB -0.145 29.624 29.762 0.013 0.000 1.469 52 H HN 0.595 nan 8.280 nan 0.000 0.476 53 I N -1.628 118.967 120.570 0.042 0.000 3.974 53 I HA 0.416 4.586 4.170 0.000 0.000 0.334 53 I C -0.381 175.648 176.117 -0.147 0.000 1.437 53 I CA 0.060 61.347 61.300 -0.021 0.000 1.113 53 I CB 0.490 38.510 38.000 0.034 0.000 1.063 53 I HN 0.267 nan 8.210 nan 0.000 0.400 54 D N 0.800 120.929 120.400 -0.451 0.000 2.622 54 D HA 0.162 4.802 4.640 0.000 0.000 0.255 54 D C -1.512 174.166 176.300 -1.037 0.000 1.246 54 D CA -0.378 53.213 54.000 -0.682 0.000 0.795 54 D CB 2.672 43.033 40.800 -0.731 0.000 1.369 54 D HN -0.035 nan 8.370 nan 0.000 0.425 55 D N 0.952 120.942 120.400 -0.683 0.000 2.441 55 D HA 0.125 4.765 4.640 0.000 0.000 0.221 55 D C 0.187 176.069 176.300 -0.697 0.000 1.156 55 D CA -0.048 53.640 54.000 -0.520 0.000 0.896 55 D CB -0.004 40.673 40.800 -0.205 0.000 1.028 55 D HN 0.343 nan 8.370 nan 0.000 0.509 56 Y N 0.929 120.901 120.300 -0.547 0.000 2.523 56 Y HA -0.074 4.476 4.550 0.000 0.000 0.279 56 Y C 2.540 178.271 175.900 -0.281 0.000 1.139 56 Y CA 0.192 57.801 58.100 -0.818 0.000 1.296 56 Y CB 0.064 38.097 38.460 -0.712 0.000 1.045 56 Y HN 0.364 nan 8.280 nan 0.000 0.538 57 S N -1.292 114.384 115.700 -0.040 0.000 2.528 57 S HA -0.201 4.270 4.470 0.000 0.000 0.244 57 S C 1.660 176.307 174.600 0.077 0.000 0.982 57 S CA 1.562 59.777 58.200 0.024 0.000 0.953 57 S CB -0.552 62.646 63.200 -0.002 0.000 0.754 57 S HN 0.442 nan 8.310 nan 0.000 0.529 58 T N -0.518 114.126 114.554 0.151 0.000 3.040 58 T HA 0.271 4.621 4.350 0.000 0.000 0.266 58 T C -0.645 174.255 174.700 0.334 0.000 1.005 58 T CA -0.682 61.543 62.100 0.208 0.000 0.906 58 T CB -0.142 68.836 68.868 0.182 0.000 1.082 58 T HN 0.437 nan 8.240 nan 0.000 0.531 59 W N 4.379 125.687 121.300 0.014 0.000 2.272 59 W HA 0.411 5.071 4.660 0.000 0.000 0.318 59 W C 0.211 176.716 176.519 -0.023 0.000 1.255 59 W CA -2.043 55.300 57.345 -0.003 0.000 1.200 59 W CB 0.247 29.727 29.460 0.034 0.000 1.170 59 W HN 0.264 nan 8.180 nan 0.000 0.549 60 D N 1.710 122.183 120.400 0.121 0.000 2.329 60 D HA 0.000 4.640 4.640 0.000 0.000 0.246 60 D C 1.149 177.445 176.300 -0.007 0.000 1.111 60 D CA -0.507 53.510 54.000 0.027 0.000 0.941 60 D CB 1.063 41.848 40.800 -0.024 0.000 1.169 60 D HN 0.286 nan 8.370 nan 0.000 0.441 61 I N 1.910 122.407 120.570 -0.122 0.000 2.145 61 I HA -0.319 3.852 4.170 0.000 0.000 0.244 61 I C 2.064 178.119 176.117 -0.103 0.000 1.075 61 I CA 1.473 62.658 61.300 -0.192 0.000 1.332 61 I CB -0.169 37.465 38.000 -0.611 0.000 1.033 61 I HN 0.408 nan 8.210 nan 0.000 0.410 62 V N 0.855 120.690 119.914 -0.133 0.000 2.287 62 V HA -0.352 3.769 4.120 0.000 0.000 0.248 62 V C 2.589 178.589 176.094 -0.157 0.000 1.053 62 V CA 2.424 64.629 62.300 -0.158 0.000 1.027 62 V CB -0.896 30.796 31.823 -0.219 0.000 0.646 62 V HN 0.505 nan 8.190 nan 0.000 0.447 63 K N 0.196 120.533 120.400 -0.106 0.000 2.057 63 K HA -0.163 4.158 4.320 0.000 0.000 0.207 63 K C 2.152 178.868 176.600 0.193 0.000 1.049 63 K CA 1.566 57.829 56.287 -0.040 0.000 0.931 63 K CB -0.328 32.048 32.500 -0.206 0.000 0.714 63 K HN 0.421 nan 8.250 nan 0.000 0.440 64 A N 0.463 123.424 122.820 0.235 0.000 1.972 64 A HA -0.110 4.211 4.320 0.000 0.000 0.219 64 A C 2.088 179.799 177.584 0.210 0.000 1.169 64 A CA 1.992 54.210 52.037 0.301 0.000 0.635 64 A CB -0.746 18.359 19.000 0.174 0.000 0.810 64 A HN 0.429 nan 8.150 nan 0.000 0.446 65 T N -0.161 114.498 114.554 0.174 0.000 2.732 65 T HA -0.143 4.208 4.350 0.000 0.000 0.261 65 T C 2.073 176.888 174.700 0.191 0.000 1.040 65 T CA 1.630 63.861 62.100 0.218 0.000 1.145 65 T CB -0.267 68.772 68.868 0.285 0.000 0.866 65 T HN 0.614 nan 8.240 nan 0.000 0.427 66 Q N -0.193 119.680 119.800 0.122 0.000 2.112 66 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 66 Q C 1.658 177.650 176.000 -0.012 0.000 0.987 66 Q CA 1.667 57.494 55.803 0.040 0.000 0.858 66 Q CB -0.264 28.397 28.738 -0.129 0.000 0.905 66 Q HN 0.597 nan 8.270 nan 0.000 0.420 67 Y N -0.878 119.468 120.300 0.078 0.000 2.490 67 Y HA 0.156 4.707 4.550 0.001 0.000 0.281 67 Y C 1.399 177.344 175.900 0.076 0.000 1.174 67 Y CA 0.589 58.759 58.100 0.117 0.000 1.295 67 Y CB 0.443 39.066 38.460 0.271 0.000 1.062 67 Y HN 0.202 nan 8.280 nan 0.000 0.522 68 G N 0.852 109.748 108.800 0.159 0.000 2.221 68 G HA2 -0.255 3.705 3.960 0.000 0.000 0.265 68 G HA3 -0.255 3.705 3.960 0.000 0.000 0.265 68 G C -0.092 174.821 174.900 0.021 0.000 1.041 68 G CA 0.052 45.200 45.100 0.080 0.000 0.807 68 G HN 0.182 nan 8.290 nan 0.000 0.502 69 I N 1.157 121.716 120.570 -0.019 0.000 2.270 69 I HA 0.167 4.337 4.170 0.000 0.000 0.300 69 I C 1.612 177.618 176.117 -0.186 0.000 1.186 69 I CA -1.013 60.144 61.300 -0.240 0.000 1.431 69 I CB -1.268 36.411 38.000 -0.536 0.000 1.485 69 I HN 0.281 nan 8.210 nan 0.000 0.650 70 Y N 4.939 125.087 120.300 -0.252 0.000 2.002 70 Y HA -0.380 4.170 4.550 0.001 0.000 0.268 70 Y C 2.067 177.787 175.900 -0.300 0.000 1.177 70 Y CA 2.566 60.499 58.100 -0.277 0.000 1.111 70 Y CB 0.222 38.524 38.460 -0.263 0.000 0.952 70 Y HN 0.490 nan 8.280 nan 0.000 0.491 71 E N -0.363 119.763 120.200 -0.123 0.000 2.097 71 E HA -0.270 4.080 4.350 0.000 0.000 0.196 71 E C 2.151 178.629 176.600 -0.203 0.000 1.000 71 E CA 1.723 58.027 56.400 -0.160 0.000 0.804 71 E CB -0.361 29.288 29.700 -0.085 0.000 0.740 71 E HN 0.286 nan 8.360 nan 0.000 0.454 72 R N 0.375 120.738 120.500 -0.228 0.000 2.115 72 R HA 0.014 4.354 4.340 0.000 0.000 0.226 72 R C 1.758 177.985 176.300 -0.122 0.000 1.100 72 R CA 1.298 57.305 56.100 -0.155 0.000 0.980 72 R CB -0.840 29.344 30.300 -0.194 0.000 0.875 72 R HN 0.291 nan 8.270 nan 0.000 0.445 73 C N -0.351 118.841 119.300 -0.180 0.000 2.476 73 C HA 0.145 4.605 4.460 0.000 0.000 0.278 73 C C 2.610 177.526 174.990 -0.123 0.000 1.274 73 C CA 0.725 59.681 59.018 -0.103 0.000 1.713 73 C CB -0.811 26.858 27.740 -0.117 0.000 2.039 73 C HN 0.554 nan 8.230 nan 0.000 0.484 74 R N 1.163 121.413 120.500 -0.418 0.000 2.091 74 R HA -0.138 4.202 4.340 0.000 0.000 0.238 74 R C 2.358 178.597 176.300 -0.101 0.000 1.136 74 R CA 2.252 58.092 56.100 -0.433 0.000 0.959 74 R CB -0.311 29.553 30.300 -0.727 0.000 0.856 74 R HN 0.651 nan 8.270 nan 0.000 0.437 75 E N 1.009 121.151 120.200 -0.096 0.000 2.031 75 E HA -0.171 4.179 4.350 0.000 0.000 0.193 75 E C 2.019 178.638 176.600 0.032 0.000 0.994 75 E CA 1.505 57.894 56.400 -0.020 0.000 0.800 75 E CB -0.891 28.797 29.700 -0.021 0.000 0.752 75 E HN 0.446 nan 8.360 nan 0.000 0.447 76 L N 0.238 121.482 121.223 0.035 0.000 2.083 76 L HA -0.150 4.191 4.340 0.000 0.000 0.209 76 L C 2.785 179.746 176.870 0.151 0.000 1.083 76 L CA 1.107 55.990 54.840 0.072 0.000 0.752 76 L CB -0.337 41.729 42.059 0.013 0.000 0.899 76 L HN 0.269 nan 8.230 nan 0.000 0.433 77 V N -0.537 119.487 119.914 0.183 0.000 2.427 77 V HA -0.236 3.884 4.120 0.000 0.000 0.248 77 V C 2.381 178.580 176.094 0.176 0.000 1.051 77 V CA 1.549 63.998 62.300 0.248 0.000 1.048 77 V CB -0.319 31.712 31.823 0.347 0.000 0.666 77 V HN 0.357 nan 8.190 nan 0.000 0.456 78 E N 0.532 120.816 120.200 0.140 0.000 2.077 78 E HA -0.162 4.188 4.350 0.000 0.000 0.193 78 E C 2.199 178.849 176.600 0.083 0.000 0.989 78 E CA 1.398 57.858 56.400 0.100 0.000 0.800 78 E CB -0.461 29.281 29.700 0.069 0.000 0.746 78 E HN 0.566 nan 8.360 nan 0.000 0.452 79 A N -0.845 122.028 122.820 0.088 0.000 2.125 79 A HA 0.121 4.441 4.320 0.000 0.000 0.219 79 A C 1.699 179.333 177.584 0.083 0.000 1.156 79 A CA 1.389 53.473 52.037 0.079 0.000 0.671 79 A CB -0.349 18.701 19.000 0.083 0.000 0.794 79 A HN 0.393 nan 8.150 nan 0.000 0.459 80 G N -3.388 105.474 108.800 0.103 0.000 2.155 80 G HA2 -0.180 3.780 3.960 0.000 0.000 0.130 80 G HA3 -0.180 3.780 3.960 0.000 0.000 0.130 80 G C -0.089 174.860 174.900 0.081 0.000 1.027 80 G CA -0.062 45.083 45.100 0.076 0.000 0.705 80 G HN 0.547 nan 8.290 nan 0.000 0.496 81 Y N 2.117 122.438 120.300 0.035 0.000 2.359 81 Y HA 0.490 5.040 4.550 0.000 0.000 0.330 81 Y C 0.251 176.158 175.900 0.012 0.000 1.143 81 Y CA -0.303 57.813 58.100 0.027 0.000 1.318 81 Y CB 0.993 39.478 38.460 0.042 0.000 1.234 81 Y HN 0.109 nan 8.280 nan 0.000 0.522 82 D N 5.466 125.569 120.400 -0.494 0.000 2.339 82 D HA 0.036 4.676 4.640 0.000 0.000 0.241 82 D C 1.124 177.325 176.300 -0.165 0.000 1.183 82 D CA 0.016 53.856 54.000 -0.268 0.000 0.859 82 D CB 1.186 41.815 40.800 -0.286 0.000 1.067 82 D HN 0.611 nan 8.370 nan 0.000 0.484 83 V N 2.947 122.864 119.914 0.004 0.000 2.828 83 V HA -0.133 3.988 4.120 0.000 0.000 0.260 83 V C 1.695 177.744 176.094 -0.074 0.000 1.101 83 V CA 1.121 63.412 62.300 -0.016 0.000 1.123 83 V CB -0.610 31.169 31.823 -0.074 0.000 0.704 83 V HN 0.414 nan 8.190 nan 0.000 0.493 84 R N 0.254 120.706 120.500 -0.081 0.000 2.310 84 R HA 0.157 4.497 4.340 0.000 0.000 0.202 84 R C 1.000 177.257 176.300 -0.072 0.000 0.933 84 R CA 0.060 56.113 56.100 -0.077 0.000 1.054 84 R CB -0.030 30.227 30.300 -0.073 0.000 0.985 84 R HN 0.605 nan 8.270 nan 0.000 0.489 85 Q N 2.664 122.407 119.800 -0.094 0.000 2.307 85 Q HA 0.109 4.449 4.340 0.000 0.000 0.261 85 Q C -2.237 173.778 176.000 0.024 0.000 1.051 85 Q CA -2.026 53.724 55.803 -0.088 0.000 0.911 85 Q CB 0.776 29.354 28.738 -0.267 0.000 1.227 85 Q HN -0.029 nan 8.270 nan 0.000 0.418 86 P HA 0.141 nan 4.420 nan 0.000 0.279 86 P C -0.873 176.472 177.300 0.075 0.000 1.252 86 P CA -0.442 62.673 63.100 0.025 0.000 0.811 86 P CB 0.991 32.671 31.700 -0.033 0.000 1.035 87 D N -0.051 120.419 120.400 0.116 0.000 2.425 87 D HA 0.184 4.824 4.640 0.000 0.000 0.274 87 D C 1.617 177.973 176.300 0.094 0.000 1.242 87 D CA -0.179 53.908 54.000 0.145 0.000 1.060 87 D CB -0.609 40.335 40.800 0.240 0.000 1.112 87 D HN 0.301 nan 8.370 nan 0.000 0.561 88 K N -0.546 119.912 120.400 0.098 0.000 2.103 88 K HA -0.143 4.177 4.320 0.000 0.000 0.207 88 K C 1.876 178.512 176.600 0.061 0.000 1.048 88 K CA 1.889 58.218 56.287 0.069 0.000 0.930 88 K CB -1.095 31.445 32.500 0.067 0.000 0.716 88 K HN 0.538 nan 8.250 nan 0.000 0.444 89 E N 0.032 120.283 120.200 0.086 0.000 2.494 89 E HA 0.039 4.389 4.350 0.000 0.000 0.193 89 E C 0.183 176.786 176.600 0.005 0.000 1.074 89 E CA 0.157 56.595 56.400 0.064 0.000 0.867 89 E CB -0.454 29.316 29.700 0.117 0.000 0.924 89 E HN 0.656 nan 8.360 nan 0.000 0.502 90 N N -0.368 118.325 118.700 -0.011 0.000 2.776 90 N HA -0.174 4.566 4.740 0.000 0.000 0.250 90 N C -1.061 174.333 175.510 -0.194 0.000 1.112 90 N CA -0.083 52.925 53.050 -0.071 0.000 0.733 90 N CB -0.636 37.810 38.487 -0.068 0.000 1.097 90 N HN -0.054 nan 8.380 nan 0.000 0.558 91 V N 1.559 121.355 119.914 -0.197 0.000 2.439 91 V HA 0.366 4.486 4.120 0.000 0.000 0.282 91 V C 1.062 176.981 176.094 -0.292 0.000 1.039 91 V CA -0.076 61.930 62.300 -0.489 0.000 0.913 91 V CB 1.446 32.944 31.823 -0.542 0.000 0.983 91 V HN 0.316 nan 8.190 nan 0.000 0.460 92 T N 2.207 116.578 114.554 -0.304 0.000 2.902 92 T HA 0.483 4.833 4.350 0.000 0.000 0.280 92 T C 1.158 175.842 174.700 -0.027 0.000 0.992 92 T CA -0.665 61.397 62.100 -0.063 0.000 1.015 92 T CB 0.955 69.823 68.868 -0.000 0.000 1.044 92 T HN 0.335 nan 8.240 nan 0.000 0.520 93 L N 0.822 122.036 121.223 -0.014 0.000 2.127 93 L HA -0.045 4.295 4.340 0.000 0.000 0.211 93 L C 2.648 179.514 176.870 -0.008 0.000 1.089 93 L CA 0.946 55.767 54.840 -0.032 0.000 0.757 93 L CB -0.644 41.102 42.059 -0.522 0.000 0.899 93 L HN 0.670 nan 8.230 nan 0.000 0.434 94 L N -0.907 120.261 121.223 -0.092 0.000 2.093 94 L HA -0.240 4.100 4.340 0.000 0.000 0.208 94 L C 2.578 179.379 176.870 -0.115 0.000 1.085 94 L CA 1.389 56.200 54.840 -0.049 0.000 0.755 94 L CB -0.332 41.637 42.059 -0.151 0.000 0.904 94 L HN 0.333 nan 8.230 nan 0.000 0.435 95 H N -1.918 116.959 119.070 -0.322 0.000 2.321 95 H HA -0.209 4.347 4.556 0.000 0.000 0.300 95 H C 1.884 177.086 175.328 -0.210 0.000 1.087 95 H CA 2.627 58.323 56.048 -0.586 0.000 1.319 95 H CB -0.272 28.657 29.762 -1.389 0.000 1.379 95 H HN 0.341 nan 8.280 nan 0.000 0.501 96 W N 0.486 121.871 121.300 0.142 0.000 2.358 96 W HA -0.168 4.492 4.660 0.000 0.000 0.303 96 W C 2.808 179.443 176.519 0.192 0.000 1.208 96 W CA 0.797 58.274 57.345 0.220 0.000 1.274 96 W CB -0.189 29.365 29.460 0.156 0.000 1.138 96 W HN 0.186 nan 8.180 nan 0.000 0.515 97 A N 0.355 123.415 122.820 0.401 0.000 1.898 97 A HA -0.075 4.245 4.320 0.000 0.000 0.216 97 A C 1.995 179.699 177.584 0.200 0.000 1.181 97 A CA 2.146 54.358 52.037 0.293 0.000 0.620 97 A CB -1.212 17.980 19.000 0.321 0.000 0.819 97 A HN 0.211 nan 8.150 nan 0.000 0.442 98 A N -0.311 122.610 122.820 0.169 0.000 1.873 98 A HA -0.052 4.269 4.320 0.000 0.000 0.215 98 A C 2.147 179.880 177.584 0.249 0.000 1.186 98 A CA 1.445 53.566 52.037 0.141 0.000 0.616 98 A CB -0.578 18.457 19.000 0.059 0.000 0.823 98 A HN 0.553 nan 8.150 nan 0.000 0.442 99 I N -0.356 120.426 120.570 0.352 0.000 2.756 99 I HA -0.146 4.024 4.170 0.000 0.000 0.262 99 I C 0.942 177.285 176.117 0.376 0.000 1.225 99 I CA 0.941 62.478 61.300 0.395 0.000 1.472 99 I CB -0.081 38.190 38.000 0.451 0.000 1.094 99 I HN 0.266 nan 8.210 nan 0.000 0.454 100 N N 1.298 120.164 118.700 0.276 0.000 2.270 100 N HA -0.002 4.738 4.740 0.000 0.000 0.198 100 N C 0.073 175.547 175.510 -0.059 0.000 1.117 100 N CA 0.163 53.298 53.050 0.142 0.000 0.845 100 N CB -0.093 38.476 38.487 0.136 0.000 0.980 100 N HN 0.376 nan 8.380 nan 0.000 0.486 101 N N 1.090 119.697 118.700 -0.156 0.000 2.725 101 N HA -0.168 4.572 4.740 0.000 0.000 0.249 101 N C -0.950 174.475 175.510 -0.142 0.000 1.103 101 N CA 0.120 52.965 53.050 -0.342 0.000 0.707 101 N CB -0.242 37.769 38.487 -0.794 0.000 1.043 101 N HN 0.063 nan 8.380 nan 0.000 0.553 102 R N 1.198 121.680 120.500 -0.030 0.000 2.891 102 R HA 0.173 4.514 4.340 0.000 0.000 0.248 102 R C 1.327 177.630 176.300 0.005 0.000 1.439 102 R CA -0.247 55.854 56.100 0.000 0.000 1.288 102 R CB -0.418 29.917 30.300 0.059 0.000 1.212 102 R HN 0.436 nan 8.270 nan 0.000 0.605 103 I N 0.607 121.162 120.570 -0.024 0.000 2.208 103 I HA -0.325 3.846 4.170 0.000 0.000 0.245 103 I C 1.248 177.366 176.117 0.002 0.000 1.097 103 I CA 1.429 62.722 61.300 -0.012 0.000 1.363 103 I CB 0.038 38.023 38.000 -0.024 0.000 1.051 103 I HN 0.321 nan 8.210 nan 0.000 0.413 104 D N 0.729 121.119 120.400 -0.016 0.000 2.144 104 D HA -0.129 4.511 4.640 0.000 0.000 0.199 104 D C 2.354 178.725 176.300 0.119 0.000 0.984 104 D CA 1.198 55.190 54.000 -0.013 0.000 0.834 104 D CB -0.163 40.528 40.800 -0.183 0.000 0.955 104 D HN 0.336 nan 8.370 nan 0.000 0.465 105 L N 0.520 121.795 121.223 0.086 0.000 2.093 105 L HA -0.118 4.222 4.340 0.000 0.000 0.208 105 L C 2.574 179.376 176.870 -0.115 0.000 1.085 105 L CA 0.415 55.210 54.840 -0.074 0.000 0.755 105 L CB -0.181 41.805 42.059 -0.123 0.000 0.904 105 L HN -0.086 nan 8.230 nan 0.000 0.435 106 V N 0.146 120.064 119.914 0.006 0.000 2.287 106 V HA -0.333 3.787 4.120 0.000 0.000 0.248 106 V C 2.467 178.495 176.094 -0.111 0.000 1.053 106 V CA 1.864 64.163 62.300 -0.001 0.000 1.027 106 V CB -0.471 31.335 31.823 -0.028 0.000 0.646 106 V HN 0.438 nan 8.190 nan 0.000 0.447 107 K N -1.193 119.156 120.400 -0.085 0.000 2.057 107 K HA -0.204 4.116 4.320 0.000 0.000 0.206 107 K C 2.198 178.794 176.600 -0.006 0.000 1.050 107 K CA 1.870 58.095 56.287 -0.103 0.000 0.935 107 K CB -0.375 32.180 32.500 0.092 0.000 0.715 107 K HN 0.545 nan 8.250 nan 0.000 0.439 108 Y N 0.685 120.951 120.300 -0.057 0.000 2.114 108 Y HA -0.291 4.259 4.550 0.000 0.000 0.284 108 Y C 1.954 177.823 175.900 -0.051 0.000 1.143 108 Y CA 1.472 59.530 58.100 -0.069 0.000 1.135 108 Y CB -0.449 37.899 38.460 -0.188 0.000 0.980 108 Y HN 0.010 nan 8.280 nan 0.000 0.499 109 Y N 0.084 120.305 120.300 -0.132 0.000 2.165 109 Y HA -0.250 4.300 4.550 0.000 0.000 0.286 109 Y C 2.559 178.317 175.900 -0.237 0.000 1.155 109 Y CA 1.402 59.368 58.100 -0.223 0.000 1.164 109 Y CB -1.049 37.369 38.460 -0.069 0.000 0.978 109 Y HN 0.170 nan 8.280 nan 0.000 0.513 110 I N -0.423 120.102 120.570 -0.075 0.000 2.226 110 I HA -0.318 3.852 4.170 0.000 0.000 0.245 110 I C 2.471 178.529 176.117 -0.098 0.000 1.100 110 I CA 1.749 62.962 61.300 -0.146 0.000 1.374 110 I CB -0.576 37.197 38.000 -0.378 0.000 1.057 110 I HN 0.232 nan 8.210 nan 0.000 0.413 111 S N 0.464 116.102 115.700 -0.103 0.000 2.442 111 S HA -0.108 4.362 4.470 0.000 0.000 0.236 111 S C 1.756 176.284 174.600 -0.120 0.000 1.007 111 S CA 0.750 58.912 58.200 -0.063 0.000 0.965 111 S CB -0.178 63.007 63.200 -0.025 0.000 0.773 111 S HN 0.290 nan 8.310 nan 0.000 0.504 112 K N 0.825 121.097 120.400 -0.214 0.000 2.444 112 K HA 0.291 4.611 4.320 0.000 0.000 0.193 112 K C 1.349 177.889 176.600 -0.099 0.000 1.024 112 K CA 0.652 56.821 56.287 -0.197 0.000 1.077 112 K CB 0.097 32.395 32.500 -0.336 0.000 0.833 112 K HN 0.624 nan 8.250 nan 0.000 0.517 113 G N 0.459 109.214 108.800 -0.075 0.000 2.205 113 G HA2 -0.200 3.761 3.960 0.000 0.000 0.180 113 G HA3 -0.200 3.761 3.960 0.000 0.000 0.180 113 G C 0.254 175.121 174.900 -0.055 0.000 1.004 113 G CA -0.140 44.928 45.100 -0.054 0.000 0.670 113 G HN 0.425 nan 8.290 nan 0.000 0.496 114 A N 1.409 124.192 122.820 -0.062 0.000 2.540 114 A HA 0.515 4.835 4.320 0.000 0.000 0.239 114 A C 0.772 178.314 177.584 -0.070 0.000 1.061 114 A CA 0.261 52.255 52.037 -0.071 0.000 0.758 114 A CB 0.090 19.050 19.000 -0.066 0.000 0.991 114 A HN 0.634 nan 8.150 nan 0.000 0.502 115 I N 4.497 125.024 120.570 -0.072 0.000 2.379 115 I HA 0.006 4.176 4.170 0.000 0.000 0.290 115 I C 1.555 177.617 176.117 -0.092 0.000 1.063 115 I CA 0.164 61.425 61.300 -0.065 0.000 1.351 115 I CB 0.444 38.411 38.000 -0.055 0.000 1.410 115 I HN 0.508 nan 8.210 nan 0.000 0.505 116 V N 5.664 125.530 119.914 -0.080 0.000 2.252 116 V HA -0.236 3.884 4.120 0.000 0.000 0.249 116 V C 1.210 177.223 176.094 -0.136 0.000 1.056 116 V CA 1.852 64.092 62.300 -0.100 0.000 1.022 116 V CB -0.378 31.421 31.823 -0.042 0.000 0.641 116 V HN 0.685 nan 8.190 nan 0.000 0.445 117 D N -0.283 120.055 120.400 -0.103 0.000 2.561 117 D HA 0.162 4.803 4.640 0.000 0.000 0.232 117 D C 0.584 176.827 176.300 -0.094 0.000 1.198 117 D CA -0.083 53.846 54.000 -0.118 0.000 0.826 117 D CB 0.088 40.839 40.800 -0.082 0.000 0.992 117 D HN 0.400 nan 8.370 nan 0.000 0.490 118 Q N 0.893 120.632 119.800 -0.102 0.000 2.274 118 Q HA 0.082 4.423 4.340 0.000 0.000 0.280 118 Q C -0.493 175.522 176.000 0.024 0.000 1.047 118 Q CA 0.253 56.032 55.803 -0.041 0.000 0.907 118 Q CB 0.429 29.145 28.738 -0.036 0.000 1.171 118 Q HN 0.250 nan 8.270 nan 0.000 0.381 119 L N 3.598 124.841 121.223 0.035 0.000 2.371 119 L HA 0.716 5.056 4.340 0.000 0.000 0.272 119 L C 0.750 177.615 176.870 -0.008 0.000 1.124 119 L CA 0.160 55.036 54.840 0.060 0.000 0.816 119 L CB 1.059 43.146 42.059 0.046 0.000 1.129 119 L HN 0.850 nan 8.230 nan 0.000 0.448 120 G N 0.481 109.213 108.800 -0.113 0.000 2.550 120 G HA2 0.594 4.555 3.960 0.000 0.000 0.293 120 G HA3 0.594 4.555 3.960 0.000 0.000 0.293 120 G C -0.629 174.081 174.900 -0.316 0.000 1.402 120 G CA -0.098 44.791 45.100 -0.351 0.000 0.784 120 G HN 0.953 nan 8.290 nan 0.000 0.482 121 G N -1.952 106.692 108.800 -0.260 0.000 2.829 121 G HA2 0.313 4.273 3.960 0.000 0.000 0.628 121 G HA3 0.313 4.273 3.960 0.000 0.000 0.628 121 G C 0.739 175.660 174.900 0.035 0.000 1.412 121 G CA 0.980 46.066 45.100 -0.023 0.000 0.864 121 G HN 1.848 nan 8.290 nan 0.000 0.544 122 D N -0.536 119.905 120.400 0.068 0.000 2.123 122 D HA 0.071 4.712 4.640 0.000 0.000 0.196 122 D C 2.582 178.908 176.300 0.044 0.000 0.992 122 D CA 1.858 55.884 54.000 0.043 0.000 0.833 122 D CB -0.175 40.645 40.800 0.034 0.000 0.954 122 D HN 0.814 nan 8.370 nan 0.000 0.455 123 L N -0.744 120.522 121.223 0.071 0.000 2.612 123 L HA 0.140 4.480 4.340 0.000 0.000 0.230 123 L C 0.577 177.490 176.870 0.073 0.000 1.140 123 L CA 0.006 54.883 54.840 0.062 0.000 0.896 123 L CB -0.602 41.491 42.059 0.058 0.000 1.065 123 L HN 0.152 nan 8.230 nan 0.000 0.447 124 N N 0.816 119.559 118.700 0.071 0.000 2.642 124 N HA -0.182 4.559 4.740 0.000 0.000 0.269 124 N C -0.790 174.787 175.510 0.112 0.000 1.073 124 N CA 0.603 53.688 53.050 0.058 0.000 0.748 124 N CB -0.480 38.029 38.487 0.037 0.000 0.894 124 N HN 0.275 nan 8.380 nan 0.000 0.548 125 S N -0.845 114.968 115.700 0.189 0.000 2.677 125 S HA 0.743 5.213 4.470 0.000 0.000 0.304 125 S C 0.291 175.101 174.600 0.349 0.000 1.108 125 S CA -0.427 57.981 58.200 0.348 0.000 0.944 125 S CB 1.721 65.197 63.200 0.461 0.000 1.127 125 S HN 0.450 nan 8.310 nan 0.000 0.511 126 T N -1.103 113.676 114.554 0.375 0.000 2.881 126 T HA 0.420 4.770 4.350 0.000 0.000 0.278 126 T C -2.325 172.167 174.700 -0.346 0.000 0.982 126 T CA -1.848 60.206 62.100 -0.077 0.000 0.989 126 T CB 0.499 69.209 68.868 -0.264 0.000 1.058 126 T HN 0.145 nan 8.240 nan 0.000 0.529 127 P HA -0.032 nan 4.420 nan 0.000 0.216 127 P C 1.646 178.836 177.300 -0.184 0.000 1.150 127 P CA 0.302 63.011 63.100 -0.652 0.000 0.837 127 P CB -0.040 31.296 31.700 -0.606 0.000 0.786 128 L N -1.197 119.921 121.223 -0.176 0.000 2.083 128 L HA -0.171 4.169 4.340 0.000 0.000 0.209 128 L C 2.221 179.112 176.870 0.034 0.000 1.083 128 L CA 2.033 56.826 54.840 -0.078 0.000 0.752 128 L CB -1.331 40.646 42.059 -0.136 0.000 0.899 128 L HN 0.069 nan 8.230 nan 0.000 0.433 129 H N -1.715 117.410 119.070 0.092 0.000 2.321 129 H HA -0.182 4.374 4.556 0.000 0.000 0.300 129 H C 1.976 177.447 175.328 0.238 0.000 1.087 129 H CA 2.030 58.176 56.048 0.162 0.000 1.319 129 H CB -0.591 29.295 29.762 0.206 0.000 1.379 129 H HN 0.429 nan 8.280 nan 0.000 0.501 130 W N 0.961 122.320 121.300 0.098 0.000 2.355 130 W HA -0.050 4.610 4.660 0.000 0.000 0.309 130 W C 2.979 179.482 176.519 -0.027 0.000 1.206 130 W CA 1.470 58.825 57.345 0.017 0.000 1.284 130 W CB -1.017 28.457 29.460 0.023 0.000 1.145 130 W HN 0.186 nan 8.180 nan 0.000 0.502 131 A N -0.572 122.386 122.820 0.230 0.000 1.933 131 A HA -0.195 4.125 4.320 0.000 0.000 0.218 131 A C 1.973 179.560 177.584 0.005 0.000 1.175 131 A CA 2.506 54.617 52.037 0.124 0.000 0.628 131 A CB -1.176 17.895 19.000 0.119 0.000 0.814 131 A HN 0.250 nan 8.150 nan 0.000 0.444 132 T N -0.494 114.093 114.554 0.054 0.000 2.737 132 T HA -0.117 4.233 4.350 0.000 0.000 0.265 132 T C 2.084 176.795 174.700 0.018 0.000 1.038 132 T CA 1.439 63.566 62.100 0.046 0.000 1.144 132 T CB -0.226 68.723 68.868 0.136 0.000 0.866 132 T HN 0.499 nan 8.240 nan 0.000 0.434 133 R N 0.674 121.171 120.500 -0.006 0.000 2.083 133 R HA -0.121 4.219 4.340 0.000 0.000 0.237 133 R C 2.649 178.790 176.300 -0.266 0.000 1.137 133 R CA 1.458 57.443 56.100 -0.192 0.000 0.951 133 R CB -0.271 29.803 30.300 -0.376 0.000 0.851 133 R HN 0.235 nan 8.270 nan 0.000 0.434 134 Q N -0.305 119.302 119.800 -0.321 0.000 2.291 134 Q HA -0.041 4.299 4.340 0.000 0.000 0.205 134 Q C 0.649 176.244 176.000 -0.675 0.000 0.970 134 Q CA 1.383 56.916 55.803 -0.448 0.000 0.876 134 Q CB 0.201 28.650 28.738 -0.482 0.000 0.935 134 Q HN 0.531 nan 8.270 nan 0.000 0.455 135 G N 0.041 108.363 108.800 -0.797 0.000 2.165 135 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 135 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 135 G C -0.755 173.829 174.900 -0.526 0.000 1.035 135 G CA 0.070 44.504 45.100 -1.109 0.000 0.744 135 G HN 0.420 nan 8.290 nan 0.000 0.501 136 H N 0.124 119.066 119.070 -0.214 0.000 2.908 136 H HA 0.329 4.885 4.556 0.000 0.000 0.269 136 H C 1.522 176.784 175.328 -0.109 0.000 1.303 136 H CA -0.210 55.764 56.048 -0.124 0.000 1.341 136 H CB 1.091 30.811 29.762 -0.070 0.000 1.519 136 H HN 0.252 nan 8.280 nan 0.000 0.505 137 L N 2.753 123.971 121.223 -0.009 0.000 2.012 137 L HA -0.195 4.145 4.340 0.000 0.000 0.210 137 L C 1.934 178.741 176.870 -0.105 0.000 1.073 137 L CA 1.675 56.472 54.840 -0.072 0.000 0.748 137 L CB -0.402 41.608 42.059 -0.082 0.000 0.891 137 L HN 0.347 nan 8.230 nan 0.000 0.431 138 S N -0.923 114.736 115.700 -0.069 0.000 2.382 138 S HA -0.208 4.262 4.470 0.000 0.000 0.228 138 S C 1.866 176.437 174.600 -0.050 0.000 1.027 138 S CA 1.675 59.827 58.200 -0.080 0.000 0.991 138 S CB -0.372 62.791 63.200 -0.062 0.000 0.823 138 S HN 0.536 nan 8.310 nan 0.000 0.469 139 M N 1.412 121.006 119.600 -0.009 0.000 2.200 139 M HA 0.048 4.529 4.480 0.000 0.000 0.265 139 M C 1.819 178.132 176.300 0.021 0.000 1.066 139 M CA 1.232 56.542 55.300 0.017 0.000 1.127 139 M CB -0.583 32.052 32.600 0.059 0.000 1.379 139 M HN 0.087 nan 8.290 nan 0.000 0.420 140 V N -0.774 119.146 119.914 0.009 0.000 2.295 140 V HA -0.250 3.870 4.120 0.000 0.000 0.246 140 V C 2.355 178.458 176.094 0.015 0.000 1.049 140 V CA 1.764 64.076 62.300 0.019 0.000 1.024 140 V CB -0.802 31.031 31.823 0.018 0.000 0.648 140 V HN 0.375 nan 8.190 nan 0.000 0.447 141 V N -0.368 119.492 119.914 -0.090 0.000 2.287 141 V HA -0.333 3.787 4.120 0.000 0.000 0.248 141 V C 2.451 178.564 176.094 0.033 0.000 1.053 141 V CA 2.404 64.648 62.300 -0.092 0.000 1.027 141 V CB -0.680 30.994 31.823 -0.247 0.000 0.646 141 V HN 0.570 nan 8.190 nan 0.000 0.447 142 Q N -0.004 119.818 119.800 0.036 0.000 2.050 142 Q HA -0.150 4.190 4.340 0.000 0.000 0.202 142 Q C 2.038 178.154 176.000 0.193 0.000 0.980 142 Q CA 1.915 57.785 55.803 0.111 0.000 0.840 142 Q CB -0.460 28.337 28.738 0.098 0.000 0.898 142 Q HN 0.615 nan 8.270 nan 0.000 0.424 143 L N -0.639 120.658 121.223 0.123 0.000 2.083 143 L HA -0.156 4.184 4.340 0.000 0.000 0.209 143 L C 2.474 179.423 176.870 0.133 0.000 1.083 143 L CA 1.173 56.084 54.840 0.118 0.000 0.752 143 L CB -0.356 41.721 42.059 0.030 0.000 0.899 143 L HN 0.360 nan 8.230 nan 0.000 0.433 144 M N -0.832 118.834 119.600 0.109 0.000 2.229 144 M HA -0.198 4.282 4.480 0.000 0.000 0.264 144 M C 2.199 178.550 176.300 0.085 0.000 1.063 144 M CA 1.527 56.886 55.300 0.099 0.000 1.114 144 M CB -0.221 32.460 32.600 0.136 0.000 1.387 144 M HN 0.105 nan 8.290 nan 0.000 0.420 145 K N -0.427 120.025 120.400 0.086 0.000 2.097 145 K HA -0.157 4.163 4.320 0.000 0.000 0.206 145 K C 1.275 177.821 176.600 -0.090 0.000 1.049 145 K CA 1.351 57.632 56.287 -0.009 0.000 0.933 145 K CB -0.078 32.395 32.500 -0.046 0.000 0.717 145 K HN 0.335 nan 8.250 nan 0.000 0.442 146 Y N -0.214 120.090 120.300 0.007 0.000 2.529 146 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 146 Y C 1.393 177.288 175.900 -0.008 0.000 1.177 146 Y CA 0.720 58.819 58.100 -0.001 0.000 1.305 146 Y CB 0.628 39.085 38.460 -0.005 0.000 1.047 146 Y HN 0.301 nan 8.280 nan 0.000 0.522 147 G N -0.576 108.277 108.800 0.089 0.000 2.176 147 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 147 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 147 G C 0.359 175.281 174.900 0.036 0.000 0.986 147 G CA -0.243 44.886 45.100 0.049 0.000 0.643 147 G HN 0.574 nan 8.290 nan 0.000 0.522 148 A N 0.300 123.146 122.820 0.042 0.000 2.546 148 A HA 0.453 4.773 4.320 0.000 0.000 0.243 148 A C 0.321 177.896 177.584 -0.014 0.000 1.063 148 A CA 0.912 52.944 52.037 -0.007 0.000 0.757 148 A CB 0.332 19.318 19.000 -0.022 0.000 0.991 148 A HN 0.469 nan 8.150 nan 0.000 0.503 149 D N 3.402 123.779 120.400 -0.038 0.000 2.359 149 D HA 0.310 4.950 4.640 0.000 0.000 0.230 149 D C -1.448 174.828 176.300 -0.040 0.000 1.118 149 D CA -2.037 51.948 54.000 -0.026 0.000 0.844 149 D CB 1.204 41.994 40.800 -0.016 0.000 1.059 149 D HN 0.242 nan 8.370 nan 0.000 0.493 150 P HA -0.092 nan 4.420 nan 0.000 0.230 150 P C 0.884 178.217 177.300 0.054 0.000 1.158 150 P CA 0.466 63.571 63.100 0.007 0.000 0.769 150 P CB 0.199 31.914 31.700 0.024 0.000 0.807 151 S N -0.993 114.736 115.700 0.048 0.000 2.527 151 S HA 0.038 4.508 4.470 0.000 0.000 0.222 151 S C 1.089 175.762 174.600 0.122 0.000 0.985 151 S CA -0.216 58.034 58.200 0.083 0.000 0.921 151 S CB -1.102 62.130 63.200 0.054 0.000 0.772 151 S HN 0.040 nan 8.310 nan 0.000 0.529 152 L N 2.146 123.432 121.223 0.105 0.000 2.499 152 L HA 0.161 4.501 4.340 0.000 0.000 0.281 152 L C 0.214 177.266 176.870 0.304 0.000 1.234 152 L CA -0.274 54.656 54.840 0.150 0.000 0.839 152 L CB 0.066 42.171 42.059 0.077 0.000 1.104 152 L HN 0.244 nan 8.230 nan 0.000 0.500 153 I N 1.154 121.861 120.570 0.228 0.000 2.385 153 I HA 0.193 4.364 4.170 0.000 0.000 0.294 153 I C 0.081 176.248 176.117 0.083 0.000 0.988 153 I CA -0.634 60.751 61.300 0.142 0.000 1.265 153 I CB 1.112 39.158 38.000 0.078 0.000 1.388 153 I HN 0.557 nan 8.210 nan 0.000 0.480 154 D N 3.753 124.048 120.400 -0.176 0.000 2.478 154 D HA 0.200 4.840 4.640 0.000 0.000 0.274 154 D C 1.282 177.545 176.300 -0.062 0.000 1.234 154 D CA -0.537 53.332 54.000 -0.218 0.000 1.069 154 D CB 0.295 40.819 40.800 -0.460 0.000 1.113 154 D HN 0.590 nan 8.370 nan 0.000 0.571 155 G N -1.576 107.207 108.800 -0.028 0.000 2.708 155 G HA2 -0.124 3.836 3.960 0.000 0.000 0.210 155 G HA3 -0.124 3.836 3.960 0.000 0.000 0.210 155 G C 0.615 175.510 174.900 -0.008 0.000 1.141 155 G CA 0.100 45.199 45.100 -0.002 0.000 0.788 155 G HN 0.571 nan 8.290 nan 0.000 0.531 156 E N -0.619 119.565 120.200 -0.028 0.000 2.624 156 E HA 0.296 4.646 4.350 0.000 0.000 0.210 156 E C 1.464 178.061 176.600 -0.004 0.000 0.997 156 E CA 0.070 56.463 56.400 -0.013 0.000 0.999 156 E CB 0.577 30.264 29.700 -0.022 0.000 1.040 156 E HN 0.284 nan 8.360 nan 0.000 0.469 157 G N 1.185 109.977 108.800 -0.013 0.000 2.162 157 G HA2 -0.313 3.648 3.960 0.000 0.000 0.260 157 G HA3 -0.313 3.648 3.960 0.000 0.000 0.260 157 G C 0.368 175.249 174.900 -0.031 0.000 0.976 157 G CA 0.219 45.318 45.100 -0.001 0.000 0.655 157 G HN 0.372 nan 8.290 nan 0.000 0.533 158 C N 0.926 120.186 119.300 -0.067 0.000 2.370 158 C HA 0.824 5.284 4.460 0.000 0.000 0.354 158 C C 1.088 176.096 174.990 0.030 0.000 1.218 158 C CA -0.236 58.739 59.018 -0.071 0.000 2.154 158 C CB 1.404 29.056 27.740 -0.147 0.000 2.391 158 C HN 0.512 nan 8.230 nan 0.000 0.540 159 S N 0.080 115.957 115.700 0.294 0.000 2.758 159 S HA 0.255 4.726 4.470 0.000 0.000 0.292 159 S C 1.071 175.853 174.600 0.304 0.000 1.131 159 S CA -0.656 57.757 58.200 0.355 0.000 0.997 159 S CB 0.803 64.225 63.200 0.371 0.000 1.111 159 S HN 0.885 nan 8.310 nan 0.000 0.552 160 C N 0.780 120.244 119.300 0.272 0.000 2.413 160 C HA -0.090 4.370 4.460 0.000 0.000 0.276 160 C C 2.510 177.549 174.990 0.082 0.000 1.248 160 C CA 0.420 59.556 59.018 0.197 0.000 1.742 160 C CB -1.276 26.551 27.740 0.145 0.000 2.017 160 C HN 0.837 nan 8.230 nan 0.000 0.481 161 I N 0.034 120.586 120.570 -0.030 0.000 2.361 161 I HA -0.244 3.927 4.170 0.000 0.000 0.251 161 I C 2.306 178.304 176.117 -0.197 0.000 1.133 161 I CA 1.727 62.938 61.300 -0.148 0.000 1.413 161 I CB -0.236 37.611 38.000 -0.256 0.000 1.073 161 I HN 0.504 nan 8.210 nan 0.000 0.424 162 H N 0.122 119.202 119.070 0.016 0.000 2.395 162 H HA -0.040 4.516 4.556 0.001 0.000 0.299 162 H C 2.149 177.318 175.328 -0.265 0.000 1.070 162 H CA 1.411 57.405 56.048 -0.089 0.000 1.356 162 H CB -0.103 29.605 29.762 -0.089 0.000 1.401 162 H HN 0.266 nan 8.280 nan 0.000 0.524 163 L N 0.071 121.282 121.223 -0.020 0.000 2.056 163 L HA -0.129 4.211 4.340 0.000 0.000 0.207 163 L C 2.733 179.691 176.870 0.147 0.000 1.078 163 L CA 0.883 55.749 54.840 0.045 0.000 0.749 163 L CB -0.515 41.644 42.059 0.167 0.000 0.901 163 L HN 0.358 nan 8.230 nan 0.000 0.433 164 A N 0.125 123.025 122.820 0.135 0.000 1.902 164 A HA -0.179 4.141 4.320 0.000 0.000 0.217 164 A C 2.524 180.148 177.584 0.066 0.000 1.181 164 A CA 1.837 53.980 52.037 0.177 0.000 0.623 164 A CB -0.671 18.415 19.000 0.142 0.000 0.818 164 A HN 0.409 nan 8.150 nan 0.000 0.443 165 A N 0.328 123.152 122.820 0.006 0.000 1.873 165 A HA -0.202 4.119 4.320 0.000 0.000 0.215 165 A C 2.228 179.767 177.584 -0.076 0.000 1.186 165 A CA 1.731 53.767 52.037 -0.001 0.000 0.616 165 A CB -0.733 18.302 19.000 0.058 0.000 0.823 165 A HN 0.773 nan 8.150 nan 0.000 0.442 166 Q N -2.144 117.521 119.800 -0.225 0.000 2.224 166 Q HA -0.070 4.271 4.340 0.000 0.000 0.203 166 Q C 0.833 176.475 176.000 -0.597 0.000 0.970 166 Q CA 1.343 56.890 55.803 -0.427 0.000 0.865 166 Q CB -0.354 27.887 28.738 -0.830 0.000 0.922 166 Q HN 0.546 nan 8.270 nan 0.000 0.445 167 F N 0.614 120.416 119.950 -0.247 0.000 2.660 167 F HA 0.401 4.928 4.527 0.000 0.000 0.302 167 F C 1.314 176.771 175.800 -0.571 0.000 1.103 167 F CA 0.118 57.885 58.000 -0.388 0.000 1.340 167 F CB 0.684 39.438 39.000 -0.411 0.000 1.048 167 F HN 0.240 nan 8.300 nan 0.000 0.551 168 G N 0.286 108.949 108.800 -0.229 0.000 2.225 168 G HA2 -0.314 3.646 3.960 0.000 0.000 0.267 168 G HA3 -0.314 3.646 3.960 0.000 0.000 0.267 168 G C 0.071 174.911 174.900 -0.101 0.000 1.024 168 G CA 0.014 45.029 45.100 -0.142 0.000 0.784 168 G HN 0.449 nan 8.290 nan 0.000 0.507 169 H N 0.935 120.054 119.070 0.083 0.000 3.045 169 H HA 0.272 4.828 4.556 0.000 0.000 0.254 169 H C 1.905 177.273 175.328 0.067 0.000 1.747 169 H CA 0.536 56.623 56.048 0.066 0.000 1.444 169 H CB -0.165 29.631 29.762 0.058 0.000 1.778 169 H HN 0.248 nan 8.280 nan 0.000 0.544 170 T N 0.924 115.572 114.554 0.156 0.000 2.653 170 T HA -0.246 4.104 4.350 0.000 0.000 0.268 170 T C 2.292 177.079 174.700 0.145 0.000 1.035 170 T CA 2.101 64.281 62.100 0.132 0.000 1.154 170 T CB -0.003 68.930 68.868 0.108 0.000 0.862 170 T HN 0.636 nan 8.240 nan 0.000 0.441 171 S N 1.288 117.069 115.700 0.136 0.000 2.399 171 S HA -0.024 4.446 4.470 0.000 0.000 0.231 171 S C 2.066 176.755 174.600 0.148 0.000 1.022 171 S CA 0.858 59.135 58.200 0.128 0.000 0.983 171 S CB -0.736 62.517 63.200 0.088 0.000 0.803 171 S HN 0.537 nan 8.310 nan 0.000 0.480 172 I N 1.139 121.794 120.570 0.142 0.000 2.406 172 I HA -0.068 4.102 4.170 0.000 0.000 0.249 172 I C 2.392 178.601 176.117 0.152 0.000 1.122 172 I CA 0.589 61.979 61.300 0.150 0.000 1.431 172 I CB -0.385 37.687 38.000 0.120 0.000 1.087 172 I HN 0.200 nan 8.210 nan 0.000 0.424 173 V N 1.294 121.283 119.914 0.125 0.000 2.287 173 V HA -0.328 3.793 4.120 0.000 0.000 0.248 173 V C 2.781 178.894 176.094 0.032 0.000 1.053 173 V CA 2.178 64.515 62.300 0.061 0.000 1.027 173 V CB -1.026 30.838 31.823 0.068 0.000 0.646 173 V HN 0.497 nan 8.190 nan 0.000 0.447 174 A N -1.087 121.812 122.820 0.132 0.000 1.902 174 A HA -0.285 4.035 4.320 0.000 0.000 0.217 174 A C 2.173 179.837 177.584 0.133 0.000 1.181 174 A CA 2.192 54.343 52.037 0.191 0.000 0.623 174 A CB -0.827 18.346 19.000 0.289 0.000 0.818 174 A HN 0.629 nan 8.150 nan 0.000 0.443 175 Y N 0.494 120.822 120.300 0.047 0.000 2.181 175 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 175 Y C 2.009 177.905 175.900 -0.006 0.000 1.146 175 Y CA 1.832 59.950 58.100 0.030 0.000 1.164 175 Y CB -0.306 38.172 38.460 0.031 0.000 0.982 175 Y HN 0.225 nan 8.280 nan 0.000 0.515 176 L N -0.594 120.626 121.223 -0.004 0.000 2.046 176 L HA -0.248 4.092 4.340 0.000 0.000 0.208 176 L C 2.394 179.147 176.870 -0.194 0.000 1.077 176 L CA 1.466 56.246 54.840 -0.099 0.000 0.747 176 L CB -0.561 41.483 42.059 -0.024 0.000 0.896 176 L HN 0.261 nan 8.230 nan 0.000 0.432 177 I N -0.154 120.273 120.570 -0.238 0.000 2.252 177 I HA -0.254 3.916 4.170 0.000 0.000 0.245 177 I C 2.787 178.763 176.117 -0.235 0.000 1.102 177 I CA 1.071 62.169 61.300 -0.337 0.000 1.385 177 I CB -0.459 37.089 38.000 -0.753 0.000 1.064 177 I HN 0.190 nan 8.210 nan 0.000 0.414 178 A N 0.484 123.192 122.820 -0.186 0.000 1.972 178 A HA -0.169 4.151 4.320 0.000 0.000 0.219 178 A C 2.007 179.465 177.584 -0.209 0.000 1.169 178 A CA 1.424 53.382 52.037 -0.133 0.000 0.635 178 A CB -0.251 18.684 19.000 -0.108 0.000 0.810 178 A HN 0.200 nan 8.150 nan 0.000 0.446 179 K N -1.124 119.085 120.400 -0.319 0.000 2.505 179 K HA 0.180 4.500 4.320 0.000 0.000 0.192 179 K C 1.091 177.595 176.600 -0.160 0.000 1.025 179 K CA 0.748 56.866 56.287 -0.281 0.000 1.086 179 K CB -0.100 32.169 32.500 -0.384 0.000 0.840 179 K HN 0.783 nan 8.250 nan 0.000 0.514 180 G N 0.548 109.265 108.800 -0.138 0.000 2.184 180 G HA2 -0.195 3.766 3.960 0.000 0.000 0.206 180 G HA3 -0.195 3.766 3.960 0.000 0.000 0.206 180 G C -0.058 174.789 174.900 -0.089 0.000 0.995 180 G CA -0.502 44.541 45.100 -0.094 0.000 0.651 180 G HN 0.199 nan 8.290 nan 0.000 0.511 181 Q N 1.143 120.876 119.800 -0.112 0.000 2.364 181 Q HA 0.282 4.622 4.340 0.000 0.000 0.267 181 Q C -0.166 175.766 176.000 -0.113 0.000 0.999 181 Q CA -0.121 55.623 55.803 -0.098 0.000 0.886 181 Q CB 1.083 29.757 28.738 -0.106 0.000 1.243 181 Q HN 0.403 nan 8.270 nan 0.000 0.415 182 D N 1.617 121.972 120.400 -0.075 0.000 2.371 182 D HA -0.046 4.595 4.640 0.000 0.000 0.256 182 D C 0.814 177.061 176.300 -0.089 0.000 1.193 182 D CA 0.033 53.995 54.000 -0.063 0.000 0.881 182 D CB 1.049 41.838 40.800 -0.020 0.000 1.143 182 D HN 0.293 nan 8.370 nan 0.000 0.473 183 V N 3.910 123.759 119.914 -0.108 0.000 2.720 183 V HA -0.147 3.973 4.120 0.000 0.000 0.256 183 V C 0.884 176.956 176.094 -0.037 0.000 1.082 183 V CA 1.652 63.881 62.300 -0.119 0.000 1.101 183 V CB -0.064 31.686 31.823 -0.121 0.000 0.693 183 V HN 0.528 nan 8.190 nan 0.000 0.479 184 D N -0.336 120.062 120.400 -0.004 0.000 2.368 184 D HA 0.140 4.780 4.640 0.000 0.000 0.218 184 D C 0.908 177.245 176.300 0.061 0.000 1.112 184 D CA -0.070 53.950 54.000 0.034 0.000 0.834 184 D CB 0.098 40.919 40.800 0.035 0.000 0.953 184 D HN 0.446 nan 8.370 nan 0.000 0.505 185 M N 1.503 121.136 119.600 0.054 0.000 2.338 185 M HA -0.056 4.424 4.480 0.000 0.000 0.360 185 M C -0.147 176.328 176.300 0.291 0.000 1.547 185 M CA 0.521 55.896 55.300 0.125 0.000 1.001 185 M CB 0.379 33.030 32.600 0.085 0.000 2.008 185 M HN -0.128 nan 8.290 nan 0.000 0.464 186 M N 6.291 126.007 119.600 0.194 0.000 2.108 186 M HA 0.192 4.672 4.480 0.000 0.000 0.354 186 M C -0.215 176.125 176.300 0.066 0.000 1.229 186 M CA -0.733 54.653 55.300 0.144 0.000 1.081 186 M CB 0.592 33.218 32.600 0.043 0.000 1.606 186 M HN 0.768 nan 8.290 nan 0.000 0.467 187 D N 3.665 123.966 120.400 -0.164 0.000 2.398 187 D HA -0.002 4.639 4.640 0.000 0.000 0.264 187 D C 0.309 176.566 176.300 -0.071 0.000 1.263 187 D CA -0.097 53.720 54.000 -0.305 0.000 1.037 187 D CB 0.477 40.863 40.800 -0.690 0.000 1.101 187 D HN 0.481 nan 8.370 nan 0.000 0.551 188 Q N -0.830 118.958 119.800 -0.021 0.000 2.515 188 Q HA 0.036 4.376 4.340 0.000 0.000 0.212 188 Q C 0.390 176.480 176.000 0.151 0.000 0.970 188 Q CA 0.424 56.263 55.803 0.060 0.000 0.941 188 Q CB -0.349 28.422 28.738 0.055 0.000 0.998 188 Q HN 0.468 nan 8.270 nan 0.000 0.518 189 N N -0.458 118.311 118.700 0.115 0.000 2.280 189 N HA 0.068 4.808 4.740 0.000 0.000 0.192 189 N C 0.742 176.379 175.510 0.212 0.000 1.109 189 N CA 0.753 53.892 53.050 0.150 0.000 0.855 189 N CB 1.075 39.605 38.487 0.071 0.000 0.974 189 N HN 0.311 nan 8.380 nan 0.000 0.482 190 G N 1.003 109.870 108.800 0.112 0.000 2.143 190 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 190 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 190 G C 0.005 174.868 174.900 -0.063 0.000 0.991 190 G CA 0.012 45.107 45.100 -0.008 0.000 0.689 190 G HN 0.128 nan 8.290 nan 0.000 0.522 191 M N 1.781 121.289 119.600 -0.152 0.000 2.238 191 M HA 0.418 4.898 4.480 0.000 0.000 0.350 191 M C 0.972 177.239 176.300 -0.055 0.000 1.138 191 M CA -0.207 54.900 55.300 -0.323 0.000 1.040 191 M CB 1.087 33.103 32.600 -0.972 0.000 1.639 191 M HN 0.420 nan 8.290 nan 0.000 0.451 192 T N -0.083 114.475 114.554 0.006 0.000 2.881 192 T HA 0.434 4.784 4.350 0.000 0.000 0.278 192 T C -2.147 172.720 174.700 0.278 0.000 0.982 192 T CA -1.574 60.639 62.100 0.189 0.000 0.989 192 T CB 0.954 69.886 68.868 0.107 0.000 1.058 192 T HN 0.315 nan 8.240 nan 0.000 0.529 193 P HA -0.020 nan 4.420 nan 0.000 0.217 193 P C 1.691 179.097 177.300 0.177 0.000 1.150 193 P CA 0.279 63.508 63.100 0.216 0.000 0.832 193 P CB -0.050 31.670 31.700 0.034 0.000 0.787 194 L N -1.416 119.878 121.223 0.118 0.000 2.046 194 L HA -0.143 4.197 4.340 0.000 0.000 0.208 194 L C 2.292 179.217 176.870 0.092 0.000 1.077 194 L CA 1.967 56.868 54.840 0.101 0.000 0.747 194 L CB -1.025 41.090 42.059 0.092 0.000 0.896 194 L HN -0.100 nan 8.230 nan 0.000 0.432 195 M N -2.523 117.104 119.600 0.044 0.000 2.117 195 M HA -0.256 4.224 4.480 0.000 0.000 0.262 195 M C 2.193 178.384 176.300 -0.182 0.000 1.065 195 M CA 2.177 57.430 55.300 -0.077 0.000 1.114 195 M CB -0.574 31.862 32.600 -0.274 0.000 1.361 195 M HN 0.317 nan 8.290 nan 0.000 0.408 196 W N 0.054 121.299 121.300 -0.093 0.000 2.358 196 W HA -0.152 4.508 4.660 -0.000 0.000 0.303 196 W C 2.678 179.154 176.519 -0.071 0.000 1.208 196 W CA 1.021 58.305 57.345 -0.102 0.000 1.274 196 W CB -0.247 29.172 29.460 -0.069 0.000 1.138 196 W HN 0.225 nan 8.180 nan 0.000 0.515 197 A N 0.187 123.122 122.820 0.193 0.000 1.898 197 A HA -0.084 4.236 4.320 0.000 0.000 0.216 197 A C 1.990 179.596 177.584 0.036 0.000 1.181 197 A CA 2.089 54.176 52.037 0.083 0.000 0.620 197 A CB -1.272 17.771 19.000 0.071 0.000 0.819 197 A HN 0.201 nan 8.150 nan 0.000 0.442 198 A N -1.877 120.987 122.820 0.072 0.000 1.933 198 A HA -0.113 4.207 4.320 0.000 0.000 0.218 198 A C 2.119 179.757 177.584 0.089 0.000 1.175 198 A CA 1.705 53.788 52.037 0.077 0.000 0.628 198 A CB -0.647 18.446 19.000 0.155 0.000 0.814 198 A HN 0.697 nan 8.150 nan 0.000 0.444 199 Y N -0.597 119.686 120.300 -0.029 0.000 2.490 199 Y HA 0.142 4.692 4.550 0.000 0.000 0.285 199 Y C 2.122 177.992 175.900 -0.050 0.000 1.117 199 Y CA 1.063 59.150 58.100 -0.022 0.000 1.262 199 Y CB 0.137 38.511 38.460 -0.142 0.000 1.043 199 Y HN 0.242 nan 8.280 nan 0.000 0.553 200 R N -1.266 119.177 120.500 -0.095 0.000 2.469 200 R HA 0.158 4.498 4.340 0.000 0.000 0.250 200 R C 0.004 176.190 176.300 -0.190 0.000 0.909 200 R CA 0.795 56.790 56.100 -0.176 0.000 1.050 200 R CB 0.597 30.847 30.300 -0.084 0.000 1.256 200 R HN 0.171 nan 8.270 nan 0.000 0.550 201 T N -0.629 113.802 114.554 -0.205 0.000 2.874 201 T HA 0.257 4.608 4.350 0.000 0.000 0.321 201 T C -0.200 174.383 174.700 -0.195 0.000 1.075 201 T CA -0.664 61.352 62.100 -0.139 0.000 0.966 201 T CB 0.579 69.406 68.868 -0.068 0.000 1.001 201 T HN 0.094 nan 8.240 nan 0.000 0.476 202 H N 3.674 122.732 119.070 -0.020 0.000 2.970 202 H HA 0.418 4.974 4.556 0.000 0.000 0.226 202 H C 0.458 175.783 175.328 -0.005 0.000 1.909 202 H CA -0.182 55.859 56.048 -0.012 0.000 1.388 202 H CB -0.331 29.419 29.762 -0.020 0.000 1.773 202 H HN 0.860 nan 8.280 nan 0.000 0.559 203 S N -1.489 114.238 115.700 0.045 0.000 2.615 203 S HA 0.180 4.651 4.470 0.000 0.000 0.269 203 S C 0.801 175.414 174.600 0.022 0.000 1.161 203 S CA -0.815 57.408 58.200 0.039 0.000 0.817 203 S CB 1.379 64.601 63.200 0.036 0.000 1.131 203 S HN 0.010 nan 8.310 nan 0.000 0.467 204 V N 0.747 120.675 119.914 0.023 0.000 2.295 204 V HA -0.017 4.104 4.120 0.000 0.000 0.246 204 V C 0.615 176.724 176.094 0.026 0.000 1.049 204 V CA 1.881 64.193 62.300 0.020 0.000 1.024 204 V CB -0.650 31.185 31.823 0.020 0.000 0.648 204 V HN 0.798 nan 8.190 nan 0.000 0.447 205 D N -0.409 120.009 120.400 0.031 0.000 2.268 205 D HA 0.288 4.929 4.640 0.000 0.000 0.249 205 D C -1.793 174.527 176.300 0.034 0.000 1.008 205 D CA -1.701 52.323 54.000 0.041 0.000 0.939 205 D CB 1.617 42.446 40.800 0.050 0.000 1.170 205 D HN 0.081 nan 8.370 nan 0.000 0.468 206 P HA -0.009 nan 4.420 nan 0.000 0.245 206 P C 0.950 178.294 177.300 0.073 0.000 1.212 206 P CA 0.414 63.554 63.100 0.066 0.000 0.774 206 P CB 0.375 32.118 31.700 0.071 0.000 0.999 207 T N 0.652 115.238 114.554 0.054 0.000 2.665 207 T HA -0.192 4.159 4.350 0.000 0.000 0.268 207 T C 1.960 176.697 174.700 0.063 0.000 1.035 207 T CA 1.473 63.608 62.100 0.058 0.000 1.151 207 T CB -0.476 68.415 68.868 0.039 0.000 0.862 207 T HN 0.216 nan 8.240 nan 0.000 0.438 208 R N 0.435 120.964 120.500 0.049 0.000 2.105 208 R HA -0.085 4.255 4.340 0.000 0.000 0.239 208 R C 2.435 178.764 176.300 0.049 0.000 1.135 208 R CA 1.273 57.396 56.100 0.039 0.000 0.967 208 R CB -0.459 29.856 30.300 0.025 0.000 0.861 208 R HN 0.343 nan 8.270 nan 0.000 0.442 209 L N 0.978 122.248 121.223 0.078 0.000 2.027 209 L HA -0.104 4.237 4.340 0.000 0.000 0.206 209 L C 2.071 179.078 176.870 0.227 0.000 1.074 209 L CA 1.551 56.459 54.840 0.114 0.000 0.745 209 L CB -0.340 41.824 42.059 0.175 0.000 0.898 209 L HN 0.222 nan 8.230 nan 0.000 0.433 210 L N -0.970 120.390 121.223 0.229 0.000 2.012 210 L HA -0.261 4.079 4.340 0.000 0.000 0.210 210 L C 2.524 179.525 176.870 0.218 0.000 1.073 210 L CA 1.473 56.469 54.840 0.261 0.000 0.748 210 L CB -0.615 41.532 42.059 0.147 0.000 0.891 210 L HN 0.313 nan 8.230 nan 0.000 0.431 211 L N -0.887 120.411 121.223 0.125 0.000 2.191 211 L HA -0.185 4.155 4.340 0.000 0.000 0.212 211 L C 2.479 179.383 176.870 0.056 0.000 1.103 211 L CA 1.178 56.068 54.840 0.083 0.000 0.769 211 L CB -0.810 41.280 42.059 0.052 0.000 0.908 211 L HN 0.315 nan 8.230 nan 0.000 0.438 212 T N -0.638 113.927 114.554 0.019 0.000 2.904 212 T HA -0.044 4.307 4.350 0.000 0.000 0.267 212 T C 0.723 175.331 174.700 -0.153 0.000 1.059 212 T CA 0.730 62.767 62.100 -0.104 0.000 1.137 212 T CB -0.185 68.553 68.868 -0.216 0.000 0.879 212 T HN -0.037 nan 8.240 nan 0.000 0.467 213 F N 1.560 121.520 119.950 0.016 0.000 2.299 213 F HA 0.390 4.918 4.527 0.002 0.000 0.293 213 F C 1.687 177.495 175.800 0.014 0.000 1.252 213 F CA -0.526 57.482 58.000 0.013 0.000 1.160 213 F CB 0.096 39.104 39.000 0.012 0.000 1.405 213 F HN -0.022 nan 8.300 nan 0.000 0.517 214 N N 0.051 118.893 118.700 0.235 0.000 3.259 214 N HA 0.414 5.154 4.740 0.000 0.000 0.308 214 N C -0.638 174.934 175.510 0.104 0.000 1.334 214 N CA -0.267 52.858 53.050 0.125 0.000 1.202 214 N CB -0.762 37.782 38.487 0.094 0.000 1.485 214 N HN 0.296 nan 8.380 nan 0.000 0.549 215 V N 0.433 120.415 119.914 0.114 0.000 2.775 215 V HA 0.211 4.332 4.120 0.000 0.000 0.299 215 V C 0.764 176.898 176.094 0.066 0.000 1.062 215 V CA -0.488 61.864 62.300 0.087 0.000 1.063 215 V CB 1.583 33.465 31.823 0.097 0.000 0.994 215 V HN 0.564 nan 8.190 nan 0.000 0.483 216 S N 2.909 118.643 115.700 0.057 0.000 2.411 216 S HA 0.115 4.585 4.470 0.000 0.000 0.304 216 S C 0.868 175.501 174.600 0.054 0.000 1.098 216 S CA -0.297 57.932 58.200 0.049 0.000 1.068 216 S CB 1.206 64.431 63.200 0.041 0.000 1.032 216 S HN 0.644 nan 8.310 nan 0.000 0.511 217 V N 4.405 124.350 119.914 0.052 0.000 2.490 217 V HA -0.149 3.971 4.120 0.000 0.000 0.250 217 V C 1.021 177.151 176.094 0.059 0.000 1.061 217 V CA 1.872 64.206 62.300 0.056 0.000 1.064 217 V CB -0.369 31.482 31.823 0.046 0.000 0.670 217 V HN 0.818 nan 8.190 nan 0.000 0.461 218 N N -0.371 118.359 118.700 0.050 0.000 2.276 218 N HA 0.291 5.031 4.740 0.000 0.000 0.212 218 N C -0.137 175.403 175.510 0.049 0.000 1.127 218 N CA -0.260 52.820 53.050 0.051 0.000 0.834 218 N CB 0.205 38.715 38.487 0.038 0.000 1.014 218 N HN 0.390 nan 8.380 nan 0.000 0.491 219 L N 0.574 121.828 121.223 0.052 0.000 2.439 219 L HA 0.311 4.651 4.340 0.000 0.000 0.269 219 L C 1.031 177.932 176.870 0.051 0.000 1.179 219 L CA -0.468 54.397 54.840 0.042 0.000 0.828 219 L CB 0.649 42.733 42.059 0.042 0.000 1.106 219 L HN 0.098 nan 8.230 nan 0.000 0.467 220 G N 0.614 109.429 108.800 0.025 0.000 2.432 220 G HA2 0.333 4.293 3.960 0.000 0.000 0.331 220 G HA3 0.333 4.293 3.960 0.000 0.000 0.331 220 G C -0.987 173.933 174.900 0.034 0.000 1.170 220 G CA -0.573 44.536 45.100 0.014 0.000 0.943 220 G HN 0.715 nan 8.290 nan 0.000 0.483 221 D N 0.593 121.056 120.400 0.104 0.000 2.399 221 D HA -0.025 4.615 4.640 0.000 0.000 0.241 221 D C 1.020 177.311 176.300 -0.015 0.000 1.133 221 D CA -0.290 53.770 54.000 0.100 0.000 0.890 221 D CB 1.865 42.831 40.800 0.276 0.000 1.201 221 D HN 0.414 nan 8.370 nan 0.000 0.432 222 K N 1.392 121.710 120.400 -0.136 0.000 2.160 222 K HA -0.240 4.081 4.320 0.000 0.000 0.206 222 K C 1.192 177.542 176.600 -0.417 0.000 1.047 222 K CA 1.601 57.691 56.287 -0.329 0.000 0.930 222 K CB -0.076 32.105 32.500 -0.532 0.000 0.720 222 K HN 0.511 nan 8.250 nan 0.000 0.450 223 Y N -1.669 118.563 120.300 -0.113 0.000 2.239 223 Y HA 0.021 4.572 4.550 0.000 0.000 0.293 223 Y C 2.355 178.101 175.900 -0.256 0.000 1.126 223 Y CA 0.912 58.874 58.100 -0.229 0.000 1.128 223 Y CB -0.221 38.009 38.460 -0.382 0.000 1.066 223 Y HN 0.124 nan 8.280 nan 0.000 0.516 224 H N -0.185 118.965 119.070 0.132 0.000 2.525 224 H HA 0.098 4.654 4.556 0.000 0.000 0.275 224 H C 0.483 175.732 175.328 -0.131 0.000 0.984 224 H CA 0.803 56.841 56.048 -0.017 0.000 1.264 224 H CB 0.350 30.072 29.762 -0.065 0.000 1.432 224 H HN 0.075 nan 8.280 nan 0.000 0.549 225 K N 0.813 121.211 120.400 -0.003 0.000 3.230 225 K HA -0.128 4.192 4.320 0.000 0.000 0.285 225 K C -0.552 175.882 176.600 -0.277 0.000 1.196 225 K CA 0.118 56.344 56.287 -0.101 0.000 0.838 225 K CB -1.975 30.462 32.500 -0.105 0.000 1.262 225 K HN 0.338 nan 8.250 nan 0.000 0.492 226 N N 1.660 120.156 118.700 -0.340 0.000 2.458 226 N HA 0.103 4.843 4.740 0.000 0.000 0.270 226 N C 0.599 175.901 175.510 -0.347 0.000 1.102 226 N CA 0.276 52.851 53.050 -0.792 0.000 0.967 226 N CB 1.083 38.728 38.487 -1.404 0.000 1.078 226 N HN 0.327 nan 8.380 nan 0.000 0.471 227 T N -1.579 112.909 114.554 -0.111 0.000 2.770 227 T HA 0.422 4.772 4.350 0.000 0.000 0.281 227 T C 1.466 176.301 174.700 0.225 0.000 0.981 227 T CA -0.372 61.820 62.100 0.154 0.000 0.955 227 T CB 0.784 69.784 68.868 0.220 0.000 1.060 227 T HN 0.367 nan 8.240 nan 0.000 0.531 228 A N 0.033 123.005 122.820 0.254 0.000 1.978 228 A HA 0.016 4.337 4.320 0.000 0.000 0.220 228 A C 2.340 180.048 177.584 0.207 0.000 1.170 228 A CA 1.285 53.494 52.037 0.286 0.000 0.636 228 A CB -1.148 17.954 19.000 0.170 0.000 0.810 228 A HN 0.841 nan 8.150 nan 0.000 0.448 229 L N -1.539 119.749 121.223 0.109 0.000 2.046 229 L HA -0.221 4.119 4.340 0.000 0.000 0.208 229 L C 2.599 179.440 176.870 -0.049 0.000 1.077 229 L CA 1.969 56.813 54.840 0.006 0.000 0.747 229 L CB -0.485 41.526 42.059 -0.080 0.000 0.896 229 L HN 0.547 nan 8.230 nan 0.000 0.432 230 H N -1.843 117.146 119.070 -0.134 0.000 2.319 230 H HA -0.219 4.337 4.556 0.000 0.000 0.299 230 H C 1.839 177.028 175.328 -0.232 0.000 1.092 230 H CA 2.654 58.540 56.048 -0.270 0.000 1.302 230 H CB -0.368 29.083 29.762 -0.519 0.000 1.373 230 H HN 0.378 nan 8.280 nan 0.000 0.497 231 W N 0.662 122.024 121.300 0.104 0.000 2.358 231 W HA -0.149 4.511 4.660 -0.000 0.000 0.303 231 W C 2.832 179.446 176.519 0.159 0.000 1.208 231 W CA 0.804 58.197 57.345 0.080 0.000 1.274 231 W CB -0.306 29.151 29.460 -0.005 0.000 1.138 231 W HN 0.187 nan 8.180 nan 0.000 0.515 232 A N 0.176 123.170 122.820 0.290 0.000 1.883 232 A HA -0.188 4.132 4.320 0.000 0.000 0.217 232 A C 2.009 179.676 177.584 0.138 0.000 1.186 232 A CA 2.232 54.370 52.037 0.168 0.000 0.624 232 A CB -1.193 17.863 19.000 0.092 0.000 0.822 232 A HN 0.092 nan 8.150 nan 0.000 0.444 233 V N 0.210 120.179 119.914 0.090 0.000 2.233 233 V HA -0.285 3.836 4.120 0.000 0.000 0.247 233 V C 2.553 178.708 176.094 0.103 0.000 1.050 233 V CA 2.081 64.417 62.300 0.059 0.000 1.010 233 V CB -0.868 30.950 31.823 -0.009 0.000 0.637 233 V HN 0.591 nan 8.190 nan 0.000 0.444 234 L N 0.036 121.338 121.223 0.132 0.000 2.189 234 L HA -0.206 4.134 4.340 0.000 0.000 0.214 234 L C 2.373 179.397 176.870 0.256 0.000 1.097 234 L CA 1.553 56.505 54.840 0.186 0.000 0.764 234 L CB -0.599 41.593 42.059 0.220 0.000 0.900 234 L HN 0.415 nan 8.230 nan 0.000 0.436 235 A N -0.879 122.103 122.820 0.271 0.000 2.195 235 A HA 0.324 4.644 4.320 0.000 0.000 0.210 235 A C 1.693 179.396 177.584 0.199 0.000 1.165 235 A CA 0.627 52.769 52.037 0.175 0.000 0.806 235 A CB -0.117 18.920 19.000 0.061 0.000 0.847 235 A HN 0.458 nan 8.150 nan 0.000 0.482 236 G N 0.243 109.140 108.800 0.163 0.000 2.221 236 G HA2 -0.273 3.687 3.960 0.000 0.000 0.265 236 G HA3 -0.273 3.687 3.960 0.000 0.000 0.265 236 G C 0.028 175.048 174.900 0.199 0.000 1.041 236 G CA 0.310 45.490 45.100 0.133 0.000 0.807 236 G HN 0.522 nan 8.290 nan 0.000 0.502 237 N N 1.090 119.919 118.700 0.215 0.000 3.034 237 N HA 0.205 4.946 4.740 0.000 0.000 0.265 237 N C 1.937 177.511 175.510 0.106 0.000 1.166 237 N CA 0.641 53.818 53.050 0.212 0.000 1.081 237 N CB 0.127 38.559 38.487 -0.092 0.000 1.378 237 N HN 0.447 nan 8.380 nan 0.000 0.520 238 T N -1.323 113.292 114.554 0.101 0.000 2.759 238 T HA -0.152 4.198 4.350 0.000 0.000 0.269 238 T C 1.698 176.391 174.700 -0.011 0.000 1.042 238 T CA 1.575 63.690 62.100 0.025 0.000 1.140 238 T CB -0.387 68.493 68.868 0.020 0.000 0.864 238 T HN 0.255 nan 8.240 nan 0.000 0.455 239 T N 1.947 116.517 114.554 0.026 0.000 2.652 239 T HA -0.085 4.265 4.350 0.000 0.000 0.267 239 T C 2.141 176.835 174.700 -0.010 0.000 1.039 239 T CA 1.536 63.640 62.100 0.007 0.000 1.153 239 T CB -0.677 68.212 68.868 0.036 0.000 0.863 239 T HN 0.290 nan 8.240 nan 0.000 0.428 240 V N 1.255 121.166 119.914 -0.005 0.000 2.379 240 V HA -0.084 4.036 4.120 0.000 0.000 0.245 240 V C 2.408 178.499 176.094 -0.006 0.000 1.044 240 V CA 1.190 63.487 62.300 -0.006 0.000 1.036 240 V CB -0.689 31.128 31.823 -0.011 0.000 0.664 240 V HN 0.477 nan 8.190 nan 0.000 0.453 241 I N 0.364 120.928 120.570 -0.010 0.000 2.185 241 I HA -0.302 3.868 4.170 0.000 0.000 0.246 241 I C 2.593 178.683 176.117 -0.045 0.000 1.088 241 I CA 1.856 63.144 61.300 -0.021 0.000 1.347 241 I CB -0.511 37.473 38.000 -0.026 0.000 1.041 241 I HN 0.279 nan 8.210 nan 0.000 0.415 242 S N 0.856 116.510 115.700 -0.078 0.000 2.370 242 S HA -0.145 4.325 4.470 0.000 0.000 0.226 242 S C 1.981 176.556 174.600 -0.041 0.000 1.033 242 S CA 1.331 59.476 58.200 -0.091 0.000 1.011 242 S CB -0.396 62.736 63.200 -0.113 0.000 0.852 242 S HN 0.346 nan 8.310 nan 0.000 0.457 243 L N 0.529 121.738 121.223 -0.023 0.000 2.056 243 L HA -0.087 4.253 4.340 0.000 0.000 0.207 243 L C 2.190 179.063 176.870 0.004 0.000 1.078 243 L CA 0.596 55.432 54.840 -0.005 0.000 0.749 243 L CB -0.509 41.552 42.059 0.005 0.000 0.901 243 L HN 0.254 nan 8.230 nan 0.000 0.433 244 L N -0.369 120.858 121.223 0.006 0.000 2.017 244 L HA -0.198 4.142 4.340 0.000 0.000 0.208 244 L C 2.430 179.304 176.870 0.007 0.000 1.073 244 L CA 1.735 56.584 54.840 0.015 0.000 0.745 244 L CB -0.991 41.080 42.059 0.020 0.000 0.894 244 L HN 0.157 nan 8.230 nan 0.000 0.432 245 L N -0.390 120.831 121.223 -0.003 0.000 2.013 245 L HA -0.261 4.079 4.340 0.000 0.000 0.212 245 L C 2.877 179.748 176.870 0.002 0.000 1.073 245 L CA 1.912 56.750 54.840 -0.002 0.000 0.753 245 L CB -1.159 40.897 42.059 -0.005 0.000 0.890 245 L HN 0.432 nan 8.230 nan 0.000 0.432 246 E N 0.341 120.540 120.200 -0.000 0.000 2.209 246 E HA -0.151 4.199 4.350 0.000 0.000 0.196 246 E C 2.092 178.696 176.600 0.007 0.000 0.993 246 E CA 1.397 57.798 56.400 0.003 0.000 0.819 246 E CB -0.686 29.014 29.700 -0.000 0.000 0.745 246 E HN 0.613 nan 8.360 nan 0.000 0.477 247 A N -1.224 121.602 122.820 0.010 0.000 2.208 247 A HA 0.481 4.801 4.320 0.000 0.000 0.209 247 A C 2.173 179.767 177.584 0.016 0.000 1.161 247 A CA 1.274 53.320 52.037 0.015 0.000 0.782 247 A CB -0.224 18.789 19.000 0.022 0.000 0.816 247 A HN 1.558 nan 8.150 nan 0.000 0.477 248 G N -2.030 106.777 108.800 0.012 0.000 2.148 248 G HA2 0.161 4.121 3.960 0.000 0.000 0.203 248 G HA3 0.161 4.121 3.960 0.000 0.000 0.203 248 G C 0.355 175.262 174.900 0.013 0.000 0.993 248 G CA 0.048 45.156 45.100 0.012 0.000 0.661 248 G HN 1.541 nan 8.290 nan 0.000 0.518 249 A N 0.303 123.131 122.820 0.012 0.000 2.548 249 A HA 0.432 4.752 4.320 0.000 0.000 0.247 249 A C 0.802 178.386 177.584 0.000 0.000 1.067 249 A CA 0.447 52.490 52.037 0.011 0.000 0.757 249 A CB 0.174 19.179 19.000 0.008 0.000 0.996 249 A HN 0.632 nan 8.150 nan 0.000 0.504 250 N N 2.995 121.698 118.700 0.005 0.000 2.416 250 N HA 0.037 4.778 4.740 0.000 0.000 0.271 250 N C 1.026 176.521 175.510 -0.025 0.000 1.245 250 N CA 0.034 53.084 53.050 -0.001 0.000 0.940 250 N CB 0.814 39.307 38.487 0.012 0.000 1.175 250 N HN 0.333 nan 8.380 nan 0.000 0.483 251 V N 2.652 122.546 119.914 -0.033 0.000 2.759 251 V HA -0.130 3.990 4.120 0.000 0.000 0.256 251 V C 1.100 177.156 176.094 -0.064 0.000 1.080 251 V CA 1.370 63.634 62.300 -0.059 0.000 1.101 251 V CB -0.213 31.586 31.823 -0.039 0.000 0.698 251 V HN 0.603 nan 8.190 nan 0.000 0.477 252 D N 0.283 120.665 120.400 -0.031 0.000 2.349 252 D HA 0.223 4.863 4.640 0.000 0.000 0.214 252 D C 1.018 177.323 176.300 0.008 0.000 1.063 252 D CA 0.433 54.423 54.000 -0.017 0.000 0.847 252 D CB 0.279 41.074 40.800 -0.008 0.000 0.933 252 D HN 0.428 nan 8.370 nan 0.000 0.513 253 A N 1.258 124.092 122.820 0.023 0.000 2.548 253 A HA 0.064 4.384 4.320 0.000 0.000 0.247 253 A C 0.446 178.121 177.584 0.152 0.000 1.067 253 A CA 0.250 52.334 52.037 0.079 0.000 0.757 253 A CB 0.144 19.211 19.000 0.112 0.000 0.996 253 A HN 0.060 nan 8.150 nan 0.000 0.504 254 Q N 1.719 121.571 119.800 0.087 0.000 2.235 254 Q HA 0.324 4.664 4.340 0.000 0.000 0.256 254 Q C -0.086 175.891 176.000 -0.037 0.000 0.951 254 Q CA -0.942 54.904 55.803 0.071 0.000 0.890 254 Q CB 1.343 30.095 28.738 0.024 0.000 1.279 254 Q HN 0.927 nan 8.270 nan 0.000 0.444 255 N N 1.126 119.743 118.700 -0.137 0.000 2.431 255 N HA 0.084 4.825 4.740 0.000 0.000 0.289 255 N C 0.966 176.408 175.510 -0.112 0.000 1.277 255 N CA -0.434 52.467 53.050 -0.247 0.000 0.972 255 N CB 0.249 38.493 38.487 -0.404 0.000 1.143 255 N HN 0.743 nan 8.380 nan 0.000 0.578 256 I N -4.636 115.882 120.570 -0.087 0.000 2.850 256 I HA -0.025 4.145 4.170 0.000 0.000 0.266 256 I C 0.948 177.047 176.117 -0.031 0.000 1.257 256 I CA 1.227 62.501 61.300 -0.043 0.000 1.465 256 I CB -0.295 37.692 38.000 -0.022 0.000 1.091 256 I HN 0.331 nan 8.210 nan 0.000 0.467 257 K N 1.432 121.808 120.400 -0.040 0.000 2.417 257 K HA 0.226 4.546 4.320 0.000 0.000 0.196 257 K C 1.319 177.905 176.600 -0.023 0.000 1.023 257 K CA 0.556 56.827 56.287 -0.027 0.000 1.122 257 K CB 0.359 32.840 32.500 -0.032 0.000 0.850 257 K HN 0.620 nan 8.250 nan 0.000 0.521 258 G N 1.967 110.753 108.800 -0.024 0.000 2.184 258 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 258 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 258 G C -0.299 174.601 174.900 0.001 0.000 0.975 258 G CA 0.206 45.299 45.100 -0.011 0.000 0.642 258 G HN 0.431 nan 8.290 nan 0.000 0.536 259 E N 1.118 121.318 120.200 -0.000 0.000 2.313 259 E HA 0.485 4.835 4.350 0.000 0.000 0.276 259 E C 0.762 177.427 176.600 0.108 0.000 1.031 259 E CA 0.285 56.700 56.400 0.025 0.000 0.857 259 E CB 1.054 30.759 29.700 0.007 0.000 1.040 259 E HN 0.496 nan 8.360 nan 0.000 0.408 260 S N 1.423 117.167 115.700 0.072 0.000 2.745 260 S HA 0.503 4.974 4.470 0.000 0.000 0.292 260 S C 1.067 175.586 174.600 -0.135 0.000 1.133 260 S CA -0.283 57.949 58.200 0.053 0.000 0.998 260 S CB 1.611 64.801 63.200 -0.017 0.000 1.087 260 S HN 0.556 nan 8.310 nan 0.000 0.551 261 A N 0.298 122.838 122.820 -0.467 0.000 1.940 261 A HA -0.037 4.284 4.320 0.000 0.000 0.219 261 A C 2.044 179.505 177.584 -0.206 0.000 1.176 261 A CA 1.648 53.373 52.037 -0.520 0.000 0.631 261 A CB -1.131 17.570 19.000 -0.497 0.000 0.814 261 A HN 0.870 nan 8.150 nan 0.000 0.446 262 L N 0.215 121.356 121.223 -0.137 0.000 2.046 262 L HA -0.163 4.177 4.340 0.000 0.000 0.208 262 L C 1.676 178.516 176.870 -0.050 0.000 1.077 262 L CA 2.410 57.207 54.840 -0.072 0.000 0.747 262 L CB -0.714 41.314 42.059 -0.051 0.000 0.896 262 L HN 0.360 nan 8.230 nan 0.000 0.432 263 D N -0.495 119.878 120.400 -0.045 0.000 2.149 263 D HA -0.215 4.426 4.640 0.000 0.000 0.198 263 D C 2.281 178.566 176.300 -0.024 0.000 0.990 263 D CA 1.616 55.600 54.000 -0.025 0.000 0.839 263 D CB -0.132 40.660 40.800 -0.013 0.000 0.948 263 D HN 0.392 nan 8.370 nan 0.000 0.460 264 L N 0.463 121.666 121.223 -0.034 0.000 2.156 264 L HA -0.054 4.286 4.340 0.000 0.000 0.208 264 L C 2.560 179.418 176.870 -0.020 0.000 1.095 264 L CA 0.745 55.569 54.840 -0.027 0.000 0.770 264 L CB -0.338 41.700 42.059 -0.034 0.000 0.914 264 L HN -0.043 nan 8.230 nan 0.000 0.439 265 A N 0.495 123.299 122.820 -0.027 0.000 1.898 265 A HA -0.184 4.136 4.320 0.000 0.000 0.216 265 A C 2.332 179.912 177.584 -0.007 0.000 1.181 265 A CA 1.466 53.496 52.037 -0.011 0.000 0.620 265 A CB -0.236 18.757 19.000 -0.012 0.000 0.819 265 A HN 0.300 nan 8.150 nan 0.000 0.442 266 K N -0.449 119.943 120.400 -0.012 0.000 2.025 266 K HA -0.152 4.169 4.320 0.000 0.000 0.207 266 K C 2.291 178.887 176.600 -0.007 0.000 1.049 266 K CA 1.563 57.844 56.287 -0.010 0.000 0.933 266 K CB -0.257 32.236 32.500 -0.012 0.000 0.714 266 K HN 0.559 nan 8.250 nan 0.000 0.438 267 Q N 0.054 119.849 119.800 -0.008 0.000 2.197 267 Q HA -0.200 4.140 4.340 0.000 0.000 0.207 267 Q C 2.360 178.359 176.000 -0.001 0.000 0.984 267 Q CA 2.025 57.825 55.803 -0.005 0.000 0.869 267 Q CB -0.239 28.495 28.738 -0.008 0.000 0.906 267 Q HN 0.363 nan 8.270 nan 0.000 0.426 268 R N 0.842 121.343 120.500 0.002 0.000 2.275 268 R HA 0.083 4.423 4.340 0.000 0.000 0.199 268 R C 1.475 177.780 176.300 0.007 0.000 0.989 268 R CA 1.471 57.576 56.100 0.008 0.000 1.016 268 R CB -1.226 29.083 30.300 0.015 0.000 0.918 268 R HN 0.323 nan 8.270 nan 0.000 0.473 269 K N 1.107 121.509 120.400 0.003 0.000 3.069 269 K HA -0.163 4.158 4.320 0.000 0.000 0.267 269 K C 0.040 176.642 176.600 0.004 0.000 1.082 269 K CA 1.119 57.406 56.287 0.001 0.000 0.782 269 K CB -3.033 29.467 32.500 0.001 0.000 1.230 269 K HN 0.814 nan 8.250 nan 0.000 0.488 270 N N 0.185 118.890 118.700 0.009 0.000 2.482 270 N HA 0.460 5.200 4.740 0.000 0.000 0.242 270 N C 1.720 177.237 175.510 0.012 0.000 1.100 270 N CA 0.776 53.835 53.050 0.016 0.000 0.946 270 N CB 0.841 39.344 38.487 0.028 0.000 1.227 270 N HN 0.650 nan 8.380 nan 0.000 0.508 271 V N 4.639 124.554 119.914 0.002 0.000 2.278 271 V HA -0.280 3.840 4.120 0.000 0.000 0.251 271 V C 2.629 178.709 176.094 -0.024 0.000 1.062 271 V CA 3.081 65.372 62.300 -0.014 0.000 1.038 271 V CB -1.827 29.985 31.823 -0.019 0.000 0.646 271 V HN 0.643 nan 8.190 nan 0.000 0.447 272 W N -0.512 120.792 121.300 0.006 0.000 2.311 272 W HA -0.265 4.395 4.660 0.000 0.000 0.326 272 W C 2.626 179.219 176.519 0.123 0.000 1.239 272 W CA 2.545 59.916 57.345 0.043 0.000 1.258 272 W CB -0.990 28.547 29.460 0.130 0.000 1.165 272 W HN 0.421 nan 8.180 nan 0.000 0.466 273 M N -0.289 119.391 119.600 0.133 0.000 2.080 273 M HA -0.129 4.351 4.480 0.000 0.000 0.260 273 M C 2.287 178.629 176.300 0.071 0.000 1.068 273 M CA 2.340 57.716 55.300 0.127 0.000 1.109 273 M CB -0.960 31.682 32.600 0.070 0.000 1.342 273 M HN 0.380 nan 8.290 nan 0.000 0.405 274 I N 0.443 121.026 120.570 0.022 0.000 2.118 274 I HA -0.355 3.815 4.170 0.000 0.000 0.241 274 I C 2.289 178.395 176.117 -0.018 0.000 1.070 274 I CA 1.715 63.013 61.300 -0.003 0.000 1.327 274 I CB -0.709 37.283 38.000 -0.014 0.000 1.034 274 I HN 0.408 nan 8.210 nan 0.000 0.405 275 N N 0.046 118.710 118.700 -0.060 0.000 2.171 275 N HA -0.195 4.545 4.740 0.000 0.000 0.184 275 N C 2.010 177.468 175.510 -0.086 0.000 1.021 275 N CA 1.430 54.418 53.050 -0.104 0.000 0.854 275 N CB -0.107 38.270 38.487 -0.183 0.000 0.994 275 N HN 0.297 nan 8.380 nan 0.000 0.426 276 H N -0.242 118.824 119.070 -0.008 0.000 2.290 276 H HA -0.114 4.442 4.556 0.000 0.000 0.298 276 H C 2.184 177.505 175.328 -0.013 0.000 1.087 276 H CA 1.967 58.011 56.048 -0.007 0.000 1.291 276 H CB -0.918 28.842 29.762 -0.003 0.000 1.369 276 H HN 0.310 nan 8.280 nan 0.000 0.492 277 L N 0.782 122.073 121.223 0.113 0.000 2.046 277 L HA -0.153 4.187 4.340 0.000 0.000 0.208 277 L C 2.821 179.702 176.870 0.018 0.000 1.077 277 L CA 2.869 57.733 54.840 0.041 0.000 0.747 277 L CB -2.159 39.904 42.059 0.006 0.000 0.896 277 L HN 0.550 nan 8.230 nan 0.000 0.432 278 Q N -0.305 119.500 119.800 0.009 0.000 2.061 278 Q HA -0.316 4.025 4.340 0.000 0.000 0.204 278 Q C 2.057 178.057 176.000 0.000 0.000 0.984 278 Q CA 1.871 57.671 55.803 -0.005 0.000 0.846 278 Q CB -0.975 27.754 28.738 -0.016 0.000 0.902 278 Q HN 0.887 nan 8.270 nan 0.000 0.421 279 E N -0.129 120.075 120.200 0.007 0.000 2.150 279 E HA 0.060 4.410 4.350 0.000 0.000 0.193 279 E C 2.388 179.001 176.600 0.021 0.000 0.985 279 E CA 0.603 57.010 56.400 0.012 0.000 0.814 279 E CB -0.154 29.556 29.700 0.016 0.000 0.752 279 E HN 0.676 nan 8.360 nan 0.000 0.466 280 A N 2.007 124.845 122.820 0.030 0.000 1.858 280 A HA -0.119 4.202 4.320 0.000 0.000 0.216 280 A C 2.000 179.590 177.584 0.010 0.000 1.190 280 A CA 1.630 53.681 52.037 0.024 0.000 0.617 280 A CB -1.111 17.903 19.000 0.023 0.000 0.827 280 A HN 0.266 nan 8.150 nan 0.000 0.443 281 R N 0.000 120.502 120.500 0.004 0.000 2.786 281 R HA 0.000 4.340 4.340 0.000 0.000 0.208 281 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 281 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535