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 1zgl_1_V DATA FIRST_RESID 0 DATA SEQUENCE GGGGVTQTPR YLIKTRGQQV TLScSPISGH RSVSWYQQTP GQGLQFLFEY DATA SEQUENCE FNETQRNKGN FPGXRFSGRQ FSNSRSEMNV STLELGDSAL YLcASSLADR DATA SEQUENCE VNTEXXAFFG QGTRLTVVED LKNVFPPEVA VFEPSEAEIS HTQKATLVcL DATA SEQUENCE ATGFYPDHVE LSWWVNGKEV HSGVSTDPQP LKEQPALNDS RYSLSSRLRV DATA SEQUENCE SATFWQNPRN HFRcQVQFYG LSENDEWTQD RAKPVTQIVS AEAWG 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.103 45.100 0.006 0.000 0.502 1 G N -1.372 107.427 108.800 -0.001 0.000 2.819 1 G HA2 0.374 4.334 3.960 0.000 0.000 0.682 1 G HA3 0.374 4.334 3.960 0.000 0.000 0.682 1 G C 0.981 175.869 174.900 -0.020 0.000 1.481 1 G CA 0.684 45.780 45.100 -0.006 0.000 0.904 1 G HN 2.069 nan 8.290 nan 0.000 0.563 2 G N -0.095 108.685 108.800 -0.032 0.000 2.720 2 G HA2 0.593 4.553 3.960 0.000 0.000 0.204 2 G HA3 0.593 4.553 3.960 0.000 0.000 0.204 2 G C 1.320 176.169 174.900 -0.086 0.000 1.113 2 G CA 1.217 46.282 45.100 -0.058 0.000 0.805 2 G HN 1.705 nan 8.290 nan 0.000 0.536 3 G N 0.053 108.812 108.800 -0.069 0.000 2.441 3 G HA2 0.298 4.259 3.960 0.000 0.000 0.258 3 G HA3 0.298 4.259 3.960 0.000 0.000 0.258 3 G C -0.262 174.603 174.900 -0.060 0.000 1.487 3 G CA 0.045 45.099 45.100 -0.077 0.000 1.058 3 G HN 0.244 nan 8.290 nan 0.000 0.552 4 V N 1.442 121.335 119.914 -0.034 0.000 2.267 4 V HA 0.206 4.327 4.120 0.000 0.000 0.254 4 V C 0.449 176.535 176.094 -0.015 0.000 1.144 4 V CA -0.212 62.077 62.300 -0.018 0.000 0.992 4 V CB -0.365 31.460 31.823 0.003 0.000 1.199 4 V HN 0.734 nan 8.190 nan 0.000 0.493 5 T N 2.910 117.458 114.554 -0.010 0.000 2.738 5 T HA 0.456 4.806 4.350 0.000 0.000 0.293 5 T C -0.233 174.468 174.700 0.003 0.000 0.913 5 T CA -0.492 61.608 62.100 0.001 0.000 1.103 5 T CB 0.639 69.513 68.868 0.010 0.000 0.880 5 T HN 0.609 nan 8.240 nan 0.000 0.526 6 Q N 2.024 121.821 119.800 -0.005 0.000 2.348 6 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 6 Q C -0.549 175.465 176.000 0.023 0.000 1.067 6 Q CA -1.039 54.764 55.803 -0.001 0.000 0.839 6 Q CB 2.417 31.125 28.738 -0.050 0.000 1.354 6 Q HN 0.930 nan 8.270 nan 0.000 0.447 7 T N -1.558 113.030 114.554 0.055 0.000 3.047 7 T HA 0.442 4.793 4.350 0.000 0.000 0.340 7 T C -2.931 171.800 174.700 0.052 0.000 1.421 7 T CA -1.399 60.727 62.100 0.042 0.000 1.090 7 T CB 1.653 70.547 68.868 0.042 0.000 1.292 7 T HN 0.323 nan 8.240 nan 0.000 0.480 8 P HA 0.379 nan 4.420 nan 0.000 0.277 8 P C 0.432 177.712 177.300 -0.032 0.000 1.240 8 P CA -0.601 62.501 63.100 0.004 0.000 0.798 8 P CB 1.696 33.395 31.700 -0.002 0.000 0.979 9 R N 0.921 121.397 120.500 -0.039 0.000 2.075 9 R HA -0.038 4.303 4.340 0.000 0.000 0.232 9 R C 0.151 176.228 176.300 -0.372 0.000 1.126 9 R CA 1.598 57.610 56.100 -0.147 0.000 0.963 9 R CB -0.132 30.140 30.300 -0.046 0.000 0.858 9 R HN 0.510 nan 8.270 nan 0.000 0.435 10 Y N -0.937 119.197 120.300 -0.277 0.000 2.477 10 Y HA 0.505 5.055 4.550 0.000 0.000 0.347 10 Y C -0.810 174.921 175.900 -0.282 0.000 0.981 10 Y CA -0.875 57.004 58.100 -0.367 0.000 1.033 10 Y CB 1.993 40.131 38.460 -0.537 0.000 1.245 10 Y HN -0.150 nan 8.280 nan 0.000 0.455 11 L N 4.514 125.621 121.223 -0.193 0.000 2.476 11 L HA 0.493 4.833 4.340 0.000 0.000 0.269 11 L C -1.392 175.418 176.870 -0.100 0.000 0.965 11 L CA -0.648 54.121 54.840 -0.117 0.000 0.845 11 L CB 1.694 43.702 42.059 -0.086 0.000 1.259 11 L HN 0.495 nan 8.230 nan 0.000 0.403 12 I N 4.136 124.673 120.570 -0.056 0.000 2.664 12 I HA 0.604 4.775 4.170 0.000 0.000 0.308 12 I C 0.008 176.130 176.117 0.008 0.000 0.984 12 I CA -0.296 61.007 61.300 0.005 0.000 1.213 12 I CB 1.278 39.291 38.000 0.021 0.000 1.379 12 I HN 0.376 nan 8.210 nan 0.000 0.501 13 K N 1.484 121.907 120.400 0.038 0.000 2.597 13 K HA 0.509 4.829 4.320 0.000 0.000 0.282 13 K C -1.379 175.253 176.600 0.052 0.000 0.975 13 K CA -0.707 55.597 56.287 0.027 0.000 0.867 13 K CB 2.107 34.607 32.500 0.000 0.000 1.465 13 K HN 0.613 nan 8.250 nan 0.000 0.417 14 T N 1.651 116.230 114.554 0.042 0.000 2.925 14 T HA 0.436 4.786 4.350 0.000 0.000 0.285 14 T C -0.172 174.553 174.700 0.042 0.000 1.021 14 T CA -0.946 61.185 62.100 0.053 0.000 1.042 14 T CB 0.896 69.794 68.868 0.049 0.000 1.037 14 T HN 0.442 nan 8.240 nan 0.000 0.481 15 R N 1.042 121.574 120.500 0.052 0.000 2.585 15 R HA 0.400 4.740 4.340 0.000 0.000 0.275 15 R C 1.115 177.434 176.300 0.031 0.000 1.018 15 R CA 0.291 56.419 56.100 0.047 0.000 1.072 15 R CB -0.429 29.904 30.300 0.055 0.000 0.953 15 R HN 0.987 nan 8.270 nan 0.000 0.419 16 G N 1.963 110.777 108.800 0.022 0.000 2.604 16 G HA2 -0.276 3.685 3.960 0.000 0.000 0.205 16 G HA3 -0.276 3.685 3.960 0.000 0.000 0.205 16 G C -0.400 174.498 174.900 -0.003 0.000 1.186 16 G CA 0.063 45.171 45.100 0.012 0.000 0.753 16 G HN 0.667 nan 8.290 nan 0.000 0.526 17 Q N 1.269 121.064 119.800 -0.009 0.000 2.199 17 Q HA 0.687 5.027 4.340 0.000 0.000 0.232 17 Q C -0.035 175.935 176.000 -0.050 0.000 0.969 17 Q CA -0.435 55.353 55.803 -0.025 0.000 0.925 17 Q CB 0.456 29.183 28.738 -0.019 0.000 1.198 17 Q HN 0.772 nan 8.270 nan 0.000 0.494 18 Q N -0.873 118.887 119.800 -0.067 0.000 2.257 18 Q HA 0.748 5.088 4.340 0.000 0.000 0.262 18 Q C -0.984 174.947 176.000 -0.116 0.000 0.997 18 Q CA -0.961 54.779 55.803 -0.106 0.000 0.873 18 Q CB 1.411 30.083 28.738 -0.111 0.000 1.312 18 Q HN 0.420 nan 8.270 nan 0.000 0.450 19 V N 0.451 120.266 119.914 -0.164 0.000 3.103 19 V HA 0.781 4.901 4.120 0.000 0.000 0.318 19 V C -0.460 175.521 176.094 -0.188 0.000 1.114 19 V CA -0.825 61.376 62.300 -0.166 0.000 1.020 19 V CB 2.279 33.980 31.823 -0.203 0.000 1.085 19 V HN 0.958 nan 8.190 nan 0.000 0.446 20 T N 2.922 117.382 114.554 -0.157 0.000 3.170 20 T HA 0.495 4.846 4.350 0.000 0.000 0.315 20 T C -1.097 173.540 174.700 -0.105 0.000 0.967 20 T CA -0.305 61.701 62.100 -0.156 0.000 1.024 20 T CB 0.892 69.690 68.868 -0.116 0.000 1.018 20 T HN 0.237 nan 8.240 nan 0.000 0.449 21 L N 2.313 123.464 121.223 -0.119 0.000 2.379 21 L HA 0.785 5.126 4.340 0.000 0.000 0.269 21 L C 0.663 177.627 176.870 0.157 0.000 1.084 21 L CA -0.120 54.753 54.840 0.056 0.000 0.802 21 L CB 1.618 43.805 42.059 0.213 0.000 1.175 21 L HN 0.602 nan 8.230 nan 0.000 0.448 22 S N 0.490 116.340 115.700 0.249 0.000 2.600 22 S HA 0.784 5.254 4.470 0.000 0.000 0.300 22 S C -1.293 173.494 174.600 0.311 0.000 1.087 22 S CA -0.488 57.865 58.200 0.256 0.000 0.965 22 S CB 1.312 64.597 63.200 0.142 0.000 1.089 22 S HN 0.788 nan 8.310 nan 0.000 0.496 23 c N 2.773 121.540 118.600 0.278 0.000 2.924 23 c HA 0.675 5.245 4.570 0.000 0.000 0.400 23 c C -0.733 173.433 174.090 0.127 0.000 1.032 23 c CA -0.448 55.968 56.329 0.145 0.000 1.236 23 c CB 0.280 42.806 42.510 0.027 0.000 1.660 23 c HN 0.779 nan 8.230 nan 0.000 0.510 24 S N 7.646 123.391 115.700 0.075 0.000 2.448 24 S HA 0.663 5.133 4.470 0.000 0.000 0.320 24 S C -1.842 172.781 174.600 0.039 0.000 1.071 24 S CA -0.864 57.377 58.200 0.068 0.000 1.113 24 S CB 1.122 64.353 63.200 0.053 0.000 0.972 24 S HN 0.814 nan 8.310 nan 0.000 0.465 25 P HA -0.018 nan 4.420 nan 0.000 0.277 25 P C -0.317 176.971 177.300 -0.020 0.000 1.269 25 P CA -0.259 62.872 63.100 0.053 0.000 0.840 25 P CB 0.396 32.164 31.700 0.114 0.000 1.156 26 I N -0.219 120.297 120.570 -0.090 0.000 2.395 26 I HA 0.012 4.182 4.170 0.000 0.000 0.289 26 I C 1.374 177.278 176.117 -0.355 0.000 1.023 26 I CA -0.071 61.026 61.300 -0.339 0.000 1.350 26 I CB 0.273 37.800 38.000 -0.789 0.000 1.409 26 I HN 0.374 nan 8.210 nan 0.000 0.507 27 S N 5.038 120.600 115.700 -0.231 0.000 2.931 27 S HA 0.063 4.533 4.470 0.000 0.000 0.342 27 S C 1.218 175.723 174.600 -0.159 0.000 1.220 27 S CA 0.967 59.083 58.200 -0.140 0.000 1.045 27 S CB -0.379 62.758 63.200 -0.105 0.000 0.758 27 S HN 1.137 nan 8.310 nan 0.000 0.508 28 G N 3.918 112.699 108.800 -0.032 0.000 2.157 28 G HA2 -0.195 3.766 3.960 0.000 0.000 0.248 28 G HA3 -0.195 3.766 3.960 0.000 0.000 0.248 28 G C -0.079 174.962 174.900 0.235 0.000 0.979 28 G CA 0.336 45.475 45.100 0.066 0.000 0.650 28 G HN 0.886 nan 8.290 nan 0.000 0.529 29 H N -0.567 118.528 119.070 0.043 0.000 2.457 29 H HA 0.508 5.065 4.556 0.000 0.000 0.335 29 H C 1.119 176.510 175.328 0.105 0.000 1.115 29 H CA -0.913 55.176 56.048 0.068 0.000 1.219 29 H CB 1.036 30.834 29.762 0.059 0.000 1.471 29 H HN 0.204 nan 8.280 nan 0.000 0.491 30 R N 1.001 121.647 120.500 0.244 0.000 2.362 30 R HA 0.123 4.463 4.340 0.000 0.000 0.227 30 R C 0.160 176.654 176.300 0.324 0.000 0.905 30 R CA -0.021 56.246 56.100 0.278 0.000 1.067 30 R CB 0.761 31.274 30.300 0.355 0.000 1.078 30 R HN 0.196 nan 8.270 nan 0.000 0.516 31 S N 0.242 116.090 115.700 0.247 0.000 2.548 31 S HA 0.596 5.067 4.470 0.000 0.000 0.286 31 S C -1.080 173.647 174.600 0.211 0.000 1.098 31 S CA -0.627 57.724 58.200 0.251 0.000 0.930 31 S CB 1.784 65.091 63.200 0.178 0.000 1.070 31 S HN -0.089 nan 8.310 nan 0.000 0.480 32 V N 3.075 123.145 119.914 0.260 0.000 2.569 32 V HA 0.702 4.822 4.120 0.000 0.000 0.301 32 V C -0.307 175.987 176.094 0.333 0.000 1.044 32 V CA -0.648 61.802 62.300 0.250 0.000 0.874 32 V CB 1.540 33.533 31.823 0.284 0.000 1.002 32 V HN 0.844 nan 8.190 nan 0.000 0.424 33 S N 3.878 119.688 115.700 0.183 0.000 2.526 33 S HA 0.806 5.276 4.470 0.000 0.000 0.293 33 S C -1.706 172.895 174.600 0.002 0.000 1.092 33 S CA -0.408 57.879 58.200 0.145 0.000 0.980 33 S CB 1.198 64.469 63.200 0.118 0.000 1.048 33 S HN 0.518 nan 8.310 nan 0.000 0.483 34 W N 2.455 123.562 121.300 -0.322 0.000 2.639 34 W HA 0.704 5.364 4.660 0.000 0.000 0.347 34 W C -1.144 175.012 176.519 -0.605 0.000 1.067 34 W CA -0.410 56.774 57.345 -0.268 0.000 1.218 34 W CB 0.994 30.359 29.460 -0.158 0.000 1.393 34 W HN 0.601 nan 8.180 nan 0.000 0.557 35 Y N 0.409 120.787 120.300 0.130 0.000 2.534 35 Y HA 0.246 4.796 4.550 0.000 0.000 0.345 35 Y C -0.339 175.585 175.900 0.040 0.000 1.031 35 Y CA -1.382 56.780 58.100 0.103 0.000 1.022 35 Y CB 2.306 40.907 38.460 0.236 0.000 1.292 35 Y HN 0.287 nan 8.280 nan 0.000 0.459 36 Q N 3.173 123.053 119.800 0.133 0.000 2.456 36 Q HA 0.247 4.587 4.340 0.000 0.000 0.252 36 Q C -1.223 174.762 176.000 -0.025 0.000 1.042 36 Q CA -0.748 54.986 55.803 -0.116 0.000 0.766 36 Q CB 1.174 29.847 28.738 -0.108 0.000 1.196 36 Q HN 0.807 nan 8.270 nan 0.000 0.504 37 Q N 2.664 122.429 119.800 -0.057 0.000 2.324 37 Q HA 0.182 4.522 4.340 0.000 0.000 0.257 37 Q C -1.132 174.848 176.000 -0.034 0.000 1.080 37 Q CA 0.229 56.015 55.803 -0.028 0.000 0.907 37 Q CB 0.627 29.344 28.738 -0.035 0.000 1.274 37 Q HN 0.550 nan 8.270 nan 0.000 0.434 38 T N 2.622 117.174 114.554 -0.004 0.000 2.841 38 T HA 0.392 4.742 4.350 0.000 0.000 0.283 38 T C -1.963 172.748 174.700 0.019 0.000 1.000 38 T CA -1.681 60.429 62.100 0.017 0.000 0.977 38 T CB 1.536 70.426 68.868 0.037 0.000 0.979 38 T HN 0.417 nan 8.240 nan 0.000 0.446 39 P HA -0.085 nan 4.420 nan 0.000 0.217 39 P C 1.704 179.014 177.300 0.018 0.000 1.150 39 P CA 1.194 64.307 63.100 0.021 0.000 0.832 39 P CB -0.370 31.349 31.700 0.031 0.000 0.787 40 G N -0.240 108.577 108.800 0.028 0.000 2.639 40 G HA2 -0.271 3.689 3.960 0.000 0.000 0.216 40 G HA3 -0.271 3.689 3.960 0.000 0.000 0.216 40 G C 1.699 176.605 174.900 0.009 0.000 1.267 40 G CA 2.360 47.474 45.100 0.023 0.000 0.801 40 G HN 0.545 nan 8.290 nan 0.000 0.592 41 Q N -0.747 119.058 119.800 0.007 0.000 1.988 41 Q HA 0.551 4.891 4.340 0.000 0.000 0.651 41 Q C 1.086 177.085 176.000 -0.002 0.000 0.977 41 Q CA 1.042 56.841 55.803 -0.007 0.000 0.748 41 Q CB -0.715 28.011 28.738 -0.020 0.000 3.195 41 Q HN 2.047 nan 8.270 nan 0.000 0.286 42 G N -1.534 107.269 108.800 0.004 0.000 2.146 42 G HA2 0.489 4.449 3.960 0.000 0.000 0.261 42 G HA3 0.489 4.449 3.960 0.000 0.000 0.261 42 G C -0.773 174.137 174.900 0.016 0.000 1.745 42 G CA -0.365 44.736 45.100 0.001 0.000 0.905 42 G HN 1.490 nan 8.290 nan 0.000 0.746 43 L N 0.341 121.576 121.223 0.020 0.000 3.720 43 L HA -0.163 4.177 4.340 0.000 0.000 0.555 43 L C 0.605 177.572 176.870 0.163 0.000 1.040 43 L CA 1.598 56.474 54.840 0.061 0.000 0.913 43 L CB -0.294 41.739 42.059 -0.043 0.000 1.035 43 L HN 0.911 nan 8.230 nan 0.000 0.717 44 Q N 2.601 122.542 119.800 0.236 0.000 2.333 44 Q HA 0.356 4.697 4.340 0.000 0.000 0.268 44 Q C -0.279 175.974 176.000 0.421 0.000 1.007 44 Q CA -0.919 55.046 55.803 0.270 0.000 0.810 44 Q CB 0.971 29.782 28.738 0.122 0.000 1.264 44 Q HN 0.390 nan 8.270 nan 0.000 0.452 45 F N 4.466 124.543 119.950 0.211 0.000 2.607 45 F HA -0.109 4.418 4.527 0.000 0.000 0.374 45 F C -0.194 175.565 175.800 -0.068 0.000 1.104 45 F CA 0.341 58.298 58.000 -0.071 0.000 1.296 45 F CB 0.562 39.514 39.000 -0.081 0.000 1.085 45 F HN 0.630 nan 8.300 nan 0.000 0.584 46 L N 5.355 125.928 121.223 -1.083 0.000 2.379 46 L HA 0.320 4.660 4.340 0.000 0.000 0.190 46 L C -0.444 175.330 176.870 -1.828 0.000 1.111 46 L CA 1.052 55.050 54.840 -1.402 0.000 0.820 46 L CB -0.838 40.246 42.059 -1.625 0.000 1.046 46 L HN 0.701 nan 8.230 nan 0.000 0.485 47 F N -2.236 116.984 119.950 -1.217 0.000 2.793 47 F HA 0.496 5.023 4.527 0.000 0.000 0.316 47 F C -0.558 174.885 175.800 -0.595 0.000 1.147 47 F CA -1.622 55.888 58.000 -0.817 0.000 0.930 47 F CB 0.635 39.411 39.000 -0.373 0.000 1.277 47 F HN -0.173 nan 8.300 nan 0.000 0.443 48 E N 0.773 120.893 120.200 -0.133 0.000 2.256 48 E HA 0.541 4.891 4.350 0.000 0.000 0.267 48 E C -2.227 174.142 176.600 -0.386 0.000 0.892 48 E CA -0.644 55.722 56.400 -0.057 0.000 0.775 48 E CB 2.436 32.257 29.700 0.202 0.000 1.207 48 E HN 0.687 nan 8.360 nan 0.000 0.420 49 Y N 2.235 122.657 120.300 0.203 0.000 2.442 49 Y HA 0.563 5.113 4.550 0.000 0.000 0.344 49 Y C -0.586 175.457 175.900 0.238 0.000 0.976 49 Y CA -0.968 57.229 58.100 0.162 0.000 1.040 49 Y CB 1.796 40.300 38.460 0.073 0.000 1.228 49 Y HN 0.417 nan 8.280 nan 0.000 0.451 50 F N 0.715 120.767 119.950 0.170 0.000 2.628 50 F HA 0.333 4.860 4.527 0.000 0.000 0.309 50 F C 0.097 175.959 175.800 0.103 0.000 1.108 50 F CA -1.051 57.020 58.000 0.118 0.000 0.971 50 F CB 1.807 40.855 39.000 0.079 0.000 1.279 50 F HN 0.485 nan 8.300 nan 0.000 0.441 51 N N 4.140 122.351 118.700 -0.816 0.000 2.707 51 N HA -0.235 4.505 4.740 0.000 0.000 0.253 51 N C 0.178 175.522 175.510 -0.278 0.000 0.998 51 N CA 1.621 54.249 53.050 -0.702 0.000 0.751 51 N CB -1.761 36.078 38.487 -1.081 0.000 0.920 51 N HN 1.143 nan 8.380 nan 0.000 0.539 52 E N -3.665 116.470 120.200 -0.107 0.000 2.257 52 E HA -0.345 4.005 4.350 0.000 0.000 0.224 52 E C 0.271 176.885 176.600 0.022 0.000 1.286 52 E CA 1.444 57.828 56.400 -0.028 0.000 0.716 52 E CB -2.655 27.015 29.700 -0.050 0.000 1.159 52 E HN 0.908 nan 8.360 nan 0.000 0.367 53 T N -2.384 112.217 114.554 0.077 0.000 3.058 53 T HA 0.054 4.404 4.350 0.000 0.000 0.278 53 T C 0.351 175.115 174.700 0.108 0.000 0.974 53 T CA 0.054 62.203 62.100 0.081 0.000 0.893 53 T CB 0.708 69.591 68.868 0.024 0.000 1.138 53 T HN 0.362 nan 8.240 nan 0.000 0.529 54 Q N 1.883 121.760 119.800 0.129 0.000 2.527 54 Q HA -0.234 4.106 4.340 0.000 0.000 0.239 54 Q C 0.200 176.159 176.000 -0.069 0.000 1.336 54 Q CA 0.359 56.029 55.803 -0.222 0.000 0.764 54 Q CB -0.071 28.508 28.738 -0.265 0.000 0.859 54 Q HN 0.602 nan 8.270 nan 0.000 0.306 55 R N 1.851 122.338 120.500 -0.022 0.000 2.246 55 R HA 0.182 4.522 4.340 0.000 0.000 0.199 55 R C 0.550 176.875 176.300 0.041 0.000 0.984 55 R CA 0.565 56.689 56.100 0.039 0.000 1.015 55 R CB 0.331 30.678 30.300 0.078 0.000 0.930 55 R HN 0.345 nan 8.270 nan 0.000 0.475 56 N N -0.596 118.141 118.700 0.062 0.000 2.493 56 N HA 0.116 4.856 4.740 0.000 0.000 0.279 56 N C -0.448 175.229 175.510 0.278 0.000 1.082 56 N CA 0.029 53.163 53.050 0.142 0.000 0.963 56 N CB 1.673 40.223 38.487 0.105 0.000 1.627 56 N HN 0.016 nan 8.380 nan 0.000 0.499 57 K N 1.675 122.221 120.400 0.242 0.000 2.418 57 K HA 0.291 4.611 4.320 0.000 0.000 0.195 57 K C 1.115 177.948 176.600 0.388 0.000 1.035 57 K CA 0.836 57.303 56.287 0.300 0.000 1.003 57 K CB -0.979 31.643 32.500 0.202 0.000 0.793 57 K HN 1.032 nan 8.250 nan 0.000 0.494 58 G N 0.503 109.602 108.800 0.498 0.000 2.668 58 G HA2 -0.271 3.689 3.960 0.000 0.000 0.266 58 G HA3 -0.271 3.689 3.960 0.000 0.000 0.266 58 G C -0.034 175.030 174.900 0.273 0.000 1.328 58 G CA 0.047 45.462 45.100 0.525 0.000 0.911 58 G HN 0.638 nan 8.290 nan 0.000 0.567 59 N N -1.280 117.545 118.700 0.209 0.000 2.514 59 N HA 0.733 5.473 4.740 0.000 0.000 0.299 59 N C 0.050 175.636 175.510 0.126 0.000 1.292 59 N CA 0.563 53.633 53.050 0.032 0.000 0.963 59 N CB 0.373 38.750 38.487 -0.183 0.000 1.124 59 N HN 0.808 nan 8.380 nan 0.000 0.580 60 F N -1.904 117.950 119.950 -0.161 0.000 2.183 60 F HA -0.151 4.376 4.527 0.000 0.000 0.318 60 F C -1.795 173.914 175.800 -0.151 0.000 1.244 60 F CA -0.934 56.868 58.000 -0.330 0.000 0.912 60 F CB -0.922 37.694 39.000 -0.641 0.000 4.134 60 F HN 0.428 nan 8.300 nan 0.000 0.138 61 P HA 0.354 nan 4.420 nan 0.000 0.312 61 P C 0.368 177.812 177.300 0.240 0.000 1.307 61 P CA 0.341 63.537 63.100 0.159 0.000 0.738 61 P CB 0.199 32.001 31.700 0.170 0.000 1.422 65 F N 3.115 123.105 119.950 0.066 0.000 2.427 65 F HA 0.653 5.180 4.527 0.000 0.000 0.346 65 F C 0.759 176.589 175.800 0.050 0.000 1.120 65 F CA -0.494 57.547 58.000 0.069 0.000 1.033 65 F CB 1.908 40.963 39.000 0.092 0.000 1.126 65 F HN 0.148 nan 8.300 nan 0.000 0.462 66 S N 1.199 116.903 115.700 0.007 0.000 2.806 66 S HA 1.033 5.503 4.470 0.000 0.000 0.306 66 S C -0.506 173.703 174.600 -0.652 0.000 1.167 66 S CA -0.576 57.458 58.200 -0.277 0.000 0.847 66 S CB 1.991 65.069 63.200 -0.203 0.000 1.216 66 S HN 1.090 nan 8.310 nan 0.000 0.532 67 G N -0.576 107.799 108.800 -0.708 0.000 2.466 67 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 67 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 67 G C -1.811 172.594 174.900 -0.825 0.000 1.460 67 G CA -0.801 43.795 45.100 -0.841 0.000 0.791 67 G HN 0.887 nan 8.290 nan 0.000 0.505 68 R N -0.531 119.295 120.500 -1.124 0.000 2.690 68 R HA 0.607 4.947 4.340 0.000 0.000 0.269 68 R C -1.733 173.785 176.300 -1.303 0.000 1.037 68 R CA -0.693 54.725 56.100 -1.136 0.000 0.877 68 R CB 1.721 31.558 30.300 -0.770 0.000 1.255 68 R HN 0.722 nan 8.270 nan 0.000 0.467 69 Q N 2.999 122.194 119.800 -1.009 0.000 2.342 69 Q HA 0.410 4.750 4.340 0.000 0.000 0.267 69 Q C -1.484 174.196 176.000 -0.532 0.000 1.038 69 Q CA -0.640 54.779 55.803 -0.642 0.000 0.832 69 Q CB 1.210 29.822 28.738 -0.209 0.000 1.323 69 Q HN 0.410 nan 8.270 nan 0.000 0.448 70 F N 0.326 120.225 119.950 -0.085 0.000 2.457 70 F HA 0.325 4.852 4.527 0.000 0.000 0.330 70 F C 1.629 177.407 175.800 -0.038 0.000 1.069 70 F CA -0.748 57.214 58.000 -0.063 0.000 1.009 70 F CB 1.342 40.308 39.000 -0.057 0.000 1.276 70 F HN 0.613 nan 8.300 nan 0.000 0.492 71 S N 0.014 115.826 115.700 0.187 0.000 2.420 71 S HA -0.237 4.233 4.470 0.000 0.000 0.237 71 S C 1.387 176.030 174.600 0.071 0.000 1.023 71 S CA 1.711 59.960 58.200 0.082 0.000 0.991 71 S CB -0.896 62.334 63.200 0.049 0.000 0.792 71 S HN 0.726 nan 8.310 nan 0.000 0.488 72 N N -0.007 118.750 118.700 0.095 0.000 2.398 72 N HA 0.047 4.787 4.740 0.000 0.000 0.188 72 N C 0.823 176.387 175.510 0.090 0.000 1.122 72 N CA 0.761 53.856 53.050 0.075 0.000 0.866 72 N CB 0.242 38.765 38.487 0.061 0.000 0.970 72 N HN 0.395 nan 8.380 nan 0.000 0.462 73 S N -0.568 115.196 115.700 0.106 0.000 1.794 73 S HA -0.271 4.199 4.470 0.000 0.000 0.246 73 S C 0.416 175.086 174.600 0.118 0.000 1.023 73 S CA 0.009 58.274 58.200 0.110 0.000 1.311 73 S CB -1.684 61.587 63.200 0.117 0.000 1.603 73 S HN 0.583 nan 8.310 nan 0.000 0.545 74 R N 2.141 122.727 120.500 0.142 0.000 2.758 74 R HA 0.411 4.751 4.340 0.000 0.000 0.263 74 R C -0.013 176.354 176.300 0.111 0.000 1.010 74 R CA 1.188 57.386 56.100 0.164 0.000 1.114 74 R CB 0.204 30.636 30.300 0.220 0.000 0.985 74 R HN 0.615 nan 8.270 nan 0.000 0.439 75 S N 1.435 117.194 115.700 0.098 0.000 2.536 75 S HA 0.333 4.803 4.470 0.000 0.000 0.271 75 S C -1.678 172.936 174.600 0.023 0.000 1.134 75 S CA -0.881 57.278 58.200 -0.068 0.000 0.897 75 S CB 1.582 64.810 63.200 0.048 0.000 1.094 75 S HN 0.669 nan 8.310 nan 0.000 0.473 76 E N 2.758 122.814 120.200 -0.239 0.000 2.238 76 E HA 0.464 4.814 4.350 0.000 0.000 0.267 76 E C -1.021 175.284 176.600 -0.492 0.000 0.887 76 E CA -0.693 55.592 56.400 -0.192 0.000 0.769 76 E CB 2.249 31.899 29.700 -0.083 0.000 1.187 76 E HN 0.626 nan 8.360 nan 0.000 0.416 77 M N 3.075 122.296 119.600 -0.631 0.000 2.393 77 M HA 0.374 4.854 4.480 0.000 0.000 0.316 77 M C -1.676 174.318 176.300 -0.510 0.000 1.087 77 M CA -0.582 54.216 55.300 -0.837 0.000 0.937 77 M CB 1.632 33.194 32.600 -1.730 0.000 1.668 77 M HN 0.471 nan 8.290 nan 0.000 0.438 78 N N 3.754 122.214 118.700 -0.399 0.000 2.258 78 N HA 0.602 5.342 4.740 0.000 0.000 0.299 78 N C -1.910 173.393 175.510 -0.344 0.000 1.047 78 N CA -0.305 52.554 53.050 -0.319 0.000 0.814 78 N CB 2.409 40.748 38.487 -0.247 0.000 1.413 78 N HN 0.569 nan 8.380 nan 0.000 0.478 79 V N 0.540 120.212 119.914 -0.404 0.000 2.380 79 V HA 0.531 4.652 4.120 0.000 0.000 0.286 79 V C 0.132 176.002 176.094 -0.374 0.000 1.015 79 V CA -0.858 61.097 62.300 -0.575 0.000 0.834 79 V CB 0.493 31.812 31.823 -0.840 0.000 1.009 79 V HN 0.527 nan 8.190 nan 0.000 0.428 80 S N 3.334 118.873 115.700 -0.268 0.000 2.585 80 S HA 0.394 4.864 4.470 0.000 0.000 0.273 80 S C 0.880 175.414 174.600 -0.110 0.000 1.339 80 S CA 0.332 58.444 58.200 -0.147 0.000 1.028 80 S CB 0.795 63.946 63.200 -0.081 0.000 0.906 80 S HN 2.060 nan 8.310 nan 0.000 0.528 81 T N -0.131 114.384 114.554 -0.065 0.000 2.773 81 T HA -0.217 4.133 4.350 0.000 0.000 0.474 81 T C -0.070 174.615 174.700 -0.024 0.000 0.782 81 T CA 0.018 62.101 62.100 -0.028 0.000 2.454 81 T CB -2.063 66.805 68.868 0.001 0.000 1.629 81 T HN 0.453 nan 8.240 nan 0.000 0.500 82 L N 1.684 122.883 121.223 -0.040 0.000 2.483 82 L HA 0.349 4.690 4.340 0.000 0.000 0.276 82 L C 1.158 178.052 176.870 0.040 0.000 1.213 82 L CA 0.187 55.014 54.840 -0.020 0.000 0.843 82 L CB 0.210 42.251 42.059 -0.031 0.000 1.107 82 L HN 0.610 nan 8.230 nan 0.000 0.487 83 E N 2.214 122.465 120.200 0.085 0.000 2.227 83 E HA 0.271 4.621 4.350 0.000 0.000 0.268 83 E C 0.513 177.189 176.600 0.126 0.000 0.907 83 E CA -0.829 55.636 56.400 0.108 0.000 0.786 83 E CB 1.973 31.755 29.700 0.137 0.000 1.191 83 E HN 0.449 nan 8.360 nan 0.000 0.411 84 L N 1.090 122.383 121.223 0.116 0.000 2.051 84 L HA -0.157 4.184 4.340 0.000 0.000 0.214 84 L C 1.794 178.755 176.870 0.152 0.000 1.076 84 L CA 1.603 56.520 54.840 0.129 0.000 0.758 84 L CB -0.508 41.620 42.059 0.115 0.000 0.890 84 L HN 0.754 nan 8.230 nan 0.000 0.433 85 G N -1.015 107.877 108.800 0.152 0.000 3.356 85 G HA2 -0.037 3.923 3.960 0.000 0.000 0.239 85 G HA3 -0.037 3.923 3.960 0.000 0.000 0.239 85 G C 0.386 175.421 174.900 0.225 0.000 1.252 85 G CA 0.016 45.215 45.100 0.165 0.000 1.611 85 G HN 0.318 nan 8.290 nan 0.000 0.580 86 D N -0.628 119.920 120.400 0.247 0.000 2.502 86 D HA 0.028 4.669 4.640 0.000 0.000 0.232 86 D C 0.728 177.252 176.300 0.372 0.000 1.137 86 D CA 0.049 54.258 54.000 0.349 0.000 0.827 86 D CB 0.522 41.508 40.800 0.310 0.000 1.141 86 D HN 0.110 nan 8.370 nan 0.000 0.517 87 S N 1.288 117.150 115.700 0.270 0.000 2.555 87 S HA 0.434 4.905 4.470 0.000 0.000 0.293 87 S C 0.292 175.035 174.600 0.238 0.000 1.248 87 S CA -0.052 58.306 58.200 0.263 0.000 1.096 87 S CB 0.647 63.972 63.200 0.208 0.000 0.881 87 S HN 0.379 nan 8.310 nan 0.000 0.498 88 A N 3.282 126.272 122.820 0.282 0.000 2.515 88 A HA 0.564 4.884 4.320 0.000 0.000 0.292 88 A C -1.456 176.211 177.584 0.139 0.000 1.065 88 A CA -0.813 51.293 52.037 0.114 0.000 0.641 88 A CB 0.639 19.599 19.000 -0.067 0.000 1.306 88 A HN 0.639 nan 8.150 nan 0.000 0.441 89 L N 1.304 122.546 121.223 0.031 0.000 2.278 89 L HA 0.442 4.782 4.340 0.000 0.000 0.287 89 L C -1.366 175.521 176.870 0.028 0.000 1.072 89 L CA -0.352 54.535 54.840 0.079 0.000 0.819 89 L CB 0.333 42.411 42.059 0.031 0.000 1.176 89 L HN 0.721 nan 8.230 nan 0.000 0.435 90 Y N 5.597 125.971 120.300 0.122 0.000 2.518 90 Y HA 0.303 4.853 4.550 0.000 0.000 0.344 90 Y C 0.155 176.122 175.900 0.111 0.000 0.982 90 Y CA -0.503 57.721 58.100 0.206 0.000 1.234 90 Y CB 0.772 39.430 38.460 0.329 0.000 1.114 90 Y HN 0.437 nan 8.280 nan 0.000 0.515 91 L N 3.207 124.536 121.223 0.178 0.000 2.399 91 L HA 0.448 4.788 4.340 0.000 0.000 0.266 91 L C -0.206 176.586 176.870 -0.129 0.000 1.114 91 L CA -0.546 54.351 54.840 0.094 0.000 0.804 91 L CB 1.039 43.258 42.059 0.267 0.000 1.146 91 L HN 0.643 nan 8.230 nan 0.000 0.451 92 c N 2.611 121.055 118.600 -0.261 0.000 2.482 92 c HA 0.886 5.456 4.570 0.000 0.000 0.317 92 c C -0.270 173.644 174.090 -0.294 0.000 1.197 92 c CA -0.441 55.568 56.329 -0.534 0.000 1.432 92 c CB 0.576 42.558 42.510 -0.881 0.000 2.062 92 c HN 0.872 nan 8.230 nan 0.000 0.471 93 A N 4.204 126.815 122.820 -0.349 0.000 2.371 93 A HA 0.903 5.223 4.320 0.000 0.000 0.311 93 A C -0.255 177.246 177.584 -0.137 0.000 1.068 93 A CA -0.054 51.734 52.037 -0.414 0.000 0.744 93 A CB 1.543 19.891 19.000 -1.087 0.000 1.239 93 A HN 1.684 nan 8.150 nan 0.000 0.435 94 S N 0.952 116.665 115.700 0.022 0.000 2.677 94 S HA 0.940 5.410 4.470 0.000 0.000 0.304 94 S C -0.245 174.483 174.600 0.213 0.000 1.108 94 S CA 0.233 58.526 58.200 0.156 0.000 0.944 94 S CB 1.678 65.020 63.200 0.237 0.000 1.127 94 S HN 2.350 nan 8.310 nan 0.000 0.511 95 S N 0.582 116.329 115.700 0.079 0.000 2.595 95 S HA 0.386 4.856 4.470 0.000 0.000 0.270 95 S C 0.022 174.463 174.600 -0.265 0.000 1.145 95 S CA -0.958 57.121 58.200 -0.202 0.000 0.825 95 S CB 0.257 63.410 63.200 -0.079 0.000 1.107 95 S HN 0.582 nan 8.310 nan 0.000 0.461 96 L N 1.269 122.273 121.223 -0.366 0.000 2.551 96 L HA 0.245 4.585 4.340 0.000 0.000 0.228 96 L C 2.188 179.022 176.870 -0.061 0.000 1.153 96 L CA 1.467 56.232 54.840 -0.125 0.000 0.851 96 L CB -2.019 39.993 42.059 -0.078 0.000 0.959 96 L HN 1.430 nan 8.230 nan 0.000 0.451 97 A N -0.930 121.821 122.820 -0.114 0.000 2.979 97 A HA -0.246 4.074 4.320 0.000 0.000 0.260 97 A C 0.813 178.265 177.584 -0.220 0.000 1.282 97 A CA 1.279 53.182 52.037 -0.223 0.000 0.971 97 A CB -1.640 17.130 19.000 -0.383 0.000 1.124 97 A HN 0.431 nan 8.150 nan 0.000 0.826 98 D N -0.873 119.452 120.400 -0.124 0.000 2.182 98 D HA 0.432 5.072 4.640 0.000 0.000 0.284 98 D C 0.883 177.125 176.300 -0.097 0.000 1.152 98 D CA 0.320 54.266 54.000 -0.089 0.000 1.032 98 D CB -0.065 40.707 40.800 -0.047 0.000 1.140 98 D HN 0.540 nan 8.370 nan 0.000 0.505 99 R N -1.031 119.430 120.500 -0.066 0.000 1.391 99 R HA -0.121 4.219 4.340 0.000 0.000 0.397 99 R C -1.113 175.146 176.300 -0.068 0.000 1.327 99 R CA 0.009 56.072 56.100 -0.061 0.000 1.288 99 R CB -1.048 29.213 30.300 -0.065 0.000 3.628 99 R HN 0.113 nan 8.270 nan 0.000 0.479 100 V N 4.883 124.765 119.914 -0.052 0.000 2.637 100 V HA 0.234 4.354 4.120 0.000 0.000 0.296 100 V C 0.573 176.637 176.094 -0.051 0.000 1.046 100 V CA 0.020 62.290 62.300 -0.050 0.000 1.066 100 V CB 0.962 32.763 31.823 -0.037 0.000 0.968 100 V HN 0.988 nan 8.190 nan 0.000 0.483 101 N N 1.543 120.210 118.700 -0.054 0.000 4.158 101 N HA -0.141 4.599 4.740 0.000 0.000 0.317 101 N C -0.428 175.045 175.510 -0.061 0.000 2.211 101 N CA 0.674 53.692 53.050 -0.052 0.000 2.884 101 N CB -0.442 38.017 38.487 -0.047 0.000 0.321 101 N HN 0.893 nan 8.380 nan 0.000 0.668 102 T N 2.585 117.105 114.554 -0.057 0.000 2.779 102 T HA 0.171 4.521 4.350 0.000 0.000 0.296 102 T C 0.725 175.380 174.700 -0.074 0.000 0.938 102 T CA -0.391 61.674 62.100 -0.058 0.000 1.119 102 T CB 0.708 69.560 68.868 -0.027 0.000 0.891 102 T HN 0.196 nan 8.240 nan 0.000 0.526 107 F N 2.123 122.005 119.950 -0.113 0.000 2.553 107 F HA 0.663 5.190 4.527 0.000 0.000 0.335 107 F C -0.379 175.379 175.800 -0.071 0.000 1.148 107 F CA -0.577 57.429 58.000 0.010 0.000 0.963 107 F CB 1.463 40.508 39.000 0.076 0.000 1.217 107 F HN 0.513 nan 8.300 nan 0.000 0.441 108 F N 1.357 121.383 119.950 0.127 0.000 2.371 108 F HA 0.599 5.126 4.527 0.000 0.000 0.329 108 F C 1.203 177.031 175.800 0.046 0.000 1.107 108 F CA -0.094 57.934 58.000 0.047 0.000 1.137 108 F CB 0.712 39.694 39.000 -0.030 0.000 1.214 108 F HN 0.524 nan 8.300 nan 0.000 0.536 109 G N 0.397 109.302 108.800 0.175 0.000 3.137 109 G HA2 0.214 4.174 3.960 0.000 0.000 0.163 109 G HA3 0.214 4.174 3.960 0.000 0.000 0.163 109 G C 0.121 175.069 174.900 0.079 0.000 1.602 109 G CA -0.012 45.138 45.100 0.084 0.000 1.067 109 G HN 0.529 nan 8.290 nan 0.000 0.568 110 Q N -1.399 118.418 119.800 0.029 0.000 2.245 110 Q HA 0.383 4.723 4.340 0.000 0.000 0.236 110 Q C 0.813 176.804 176.000 -0.016 0.000 0.842 110 Q CA 0.863 56.673 55.803 0.012 0.000 0.945 110 Q CB 0.680 29.421 28.738 0.004 0.000 1.122 110 Q HN 1.213 nan 8.270 nan 0.000 0.506 111 G N 0.235 109.021 108.800 -0.023 0.000 2.888 111 G HA2 -0.240 3.721 3.960 0.000 0.000 0.441 111 G HA3 -0.240 3.721 3.960 0.000 0.000 0.441 111 G C -0.264 174.595 174.900 -0.068 0.000 1.461 111 G CA -0.100 44.983 45.100 -0.029 0.000 0.897 111 G HN 0.512 nan 8.290 nan 0.000 0.547 112 T N -1.479 113.063 114.554 -0.020 0.000 2.812 112 T HA 0.692 5.042 4.350 0.000 0.000 0.282 112 T C 0.155 174.825 174.700 -0.051 0.000 0.990 112 T CA -0.605 61.438 62.100 -0.096 0.000 0.960 112 T CB 1.611 70.468 68.868 -0.017 0.000 0.948 112 T HN 0.739 nan 8.240 nan 0.000 0.438 113 R N 2.762 123.123 120.500 -0.233 0.000 2.347 113 R HA 0.475 4.815 4.340 0.000 0.000 0.304 113 R C 0.672 176.997 176.300 0.042 0.000 1.072 113 R CA -0.623 55.470 56.100 -0.012 0.000 0.980 113 R CB 0.833 31.187 30.300 0.090 0.000 0.986 113 R HN 0.644 nan 8.270 nan 0.000 0.448 114 L N 1.478 122.824 121.223 0.205 0.000 2.296 114 L HA 0.243 4.583 4.340 0.000 0.000 0.193 114 L C -0.331 176.651 176.870 0.186 0.000 1.123 114 L CA 1.203 56.131 54.840 0.147 0.000 0.805 114 L CB -0.042 42.136 42.059 0.198 0.000 1.004 114 L HN 0.779 nan 8.230 nan 0.000 0.478 115 T N -0.248 114.463 114.554 0.262 0.000 0.877 115 T HA -0.170 4.180 4.350 0.000 0.000 0.737 115 T C -0.471 174.332 174.700 0.172 0.000 0.986 115 T CA 0.853 63.101 62.100 0.247 0.000 3.897 115 T CB -1.025 68.086 68.868 0.405 0.000 2.204 115 T HN 0.358 nan 8.240 nan 0.000 0.386 116 V N 5.219 125.230 119.914 0.162 0.000 2.233 116 V HA 0.700 4.820 4.120 0.000 0.000 0.261 116 V C 0.871 177.056 176.094 0.153 0.000 1.076 116 V CA 0.192 62.569 62.300 0.128 0.000 1.001 116 V CB -0.009 31.879 31.823 0.108 0.000 1.206 116 V HN 1.096 nan 8.190 nan 0.000 0.468 117 V N 3.851 123.875 119.914 0.184 0.000 3.230 117 V HA 0.057 4.178 4.120 0.000 0.000 0.302 117 V C 1.306 177.503 176.094 0.171 0.000 1.158 117 V CA 1.456 63.904 62.300 0.247 0.000 1.279 117 V CB 0.151 32.170 31.823 0.327 0.000 0.983 117 V HN 0.810 nan 8.190 nan 0.000 0.506 118 E N 1.260 121.552 120.200 0.153 0.000 2.005 118 E HA -0.090 4.260 4.350 0.000 0.000 0.198 118 E C 0.121 176.769 176.600 0.081 0.000 1.010 118 E CA 1.894 58.349 56.400 0.093 0.000 0.825 118 E CB 0.153 29.887 29.700 0.055 0.000 0.769 118 E HN 0.925 nan 8.360 nan 0.000 0.456 119 D N -2.104 118.342 120.400 0.077 0.000 2.619 119 D HA 0.195 4.835 4.640 0.000 0.000 0.241 119 D C 0.664 177.026 176.300 0.102 0.000 1.087 119 D CA 0.014 54.058 54.000 0.073 0.000 0.851 119 D CB 1.887 42.713 40.800 0.044 0.000 1.474 119 D HN 0.053 nan 8.370 nan 0.000 0.478 120 L N 3.557 124.859 121.223 0.130 0.000 2.189 120 L HA -0.159 4.181 4.340 0.000 0.000 0.214 120 L C 2.134 179.143 176.870 0.232 0.000 1.097 120 L CA 2.579 57.532 54.840 0.188 0.000 0.764 120 L CB -1.518 40.698 42.059 0.261 0.000 0.900 120 L HN 0.527 nan 8.230 nan 0.000 0.436 121 K N 0.332 120.839 120.400 0.179 0.000 2.281 121 K HA -0.172 4.148 4.320 0.000 0.000 0.203 121 K C 1.815 178.347 176.600 -0.114 0.000 1.046 121 K CA 1.803 58.155 56.287 0.109 0.000 0.938 121 K CB -0.546 31.968 32.500 0.024 0.000 0.737 121 K HN 0.707 nan 8.250 nan 0.000 0.458 122 N N 0.204 118.868 118.700 -0.060 0.000 2.309 122 N HA -0.064 4.676 4.740 0.000 0.000 0.182 122 N C -0.095 175.360 175.510 -0.091 0.000 1.018 122 N CA 0.725 53.711 53.050 -0.107 0.000 0.876 122 N CB -0.355 38.107 38.487 -0.043 0.000 0.972 122 N HN 0.005 nan 8.380 nan 0.000 0.434 123 V N 1.640 121.536 119.914 -0.030 0.000 2.788 123 V HA 0.017 4.137 4.120 0.000 0.000 0.307 123 V C -0.254 175.730 176.094 -0.183 0.000 1.069 123 V CA 0.493 62.822 62.300 0.049 0.000 1.173 123 V CB -0.360 31.454 31.823 -0.016 0.000 0.925 123 V HN -0.012 nan 8.190 nan 0.000 0.492 124 F N 3.456 123.621 119.950 0.358 0.000 2.650 124 F HA 0.513 5.040 4.527 0.000 0.000 0.310 124 F C -2.720 173.328 175.800 0.413 0.000 1.112 124 F CA -2.017 56.164 58.000 0.301 0.000 0.986 124 F CB 2.286 41.414 39.000 0.213 0.000 1.285 124 F HN 0.283 nan 8.300 nan 0.000 0.440 125 P HA 0.364 nan 4.420 nan 0.000 0.279 125 P C -2.651 174.732 177.300 0.138 0.000 1.252 125 P CA -1.437 61.931 63.100 0.447 0.000 0.811 125 P CB 0.631 32.542 31.700 0.352 0.000 1.035 126 P HA 0.160 nan 4.420 nan 0.000 0.272 126 P C -0.541 176.743 177.300 -0.026 0.000 1.230 126 P CA 0.166 63.181 63.100 -0.141 0.000 0.788 126 P CB 0.330 31.771 31.700 -0.431 0.000 0.949 127 E N 1.290 121.494 120.200 0.007 0.000 2.731 127 E HA 0.219 4.569 4.350 0.000 0.000 0.220 127 E C -1.111 175.500 176.600 0.018 0.000 1.087 127 E CA -0.426 55.987 56.400 0.023 0.000 1.020 127 E CB -0.522 29.205 29.700 0.046 0.000 1.339 127 E HN 0.021 nan 8.360 nan 0.000 0.444 128 V N 2.168 122.071 119.914 -0.019 0.000 2.450 128 V HA 0.434 4.554 4.120 0.000 0.000 0.281 128 V C 0.326 176.432 176.094 0.020 0.000 1.019 128 V CA 0.423 62.709 62.300 -0.023 0.000 1.062 128 V CB 0.437 32.215 31.823 -0.074 0.000 0.979 128 V HN 0.608 nan 8.190 nan 0.000 0.477 129 A N 5.275 128.147 122.820 0.085 0.000 2.455 129 A HA 0.792 5.112 4.320 0.000 0.000 0.300 129 A C -1.009 176.745 177.584 0.282 0.000 1.040 129 A CA -0.498 51.621 52.037 0.136 0.000 0.697 129 A CB 1.930 21.030 19.000 0.167 0.000 1.265 129 A HN 0.534 nan 8.150 nan 0.000 0.407 130 V N 2.131 122.157 119.914 0.188 0.000 2.547 130 V HA 0.651 4.771 4.120 0.000 0.000 0.299 130 V C -1.220 175.061 176.094 0.312 0.000 1.040 130 V CA -0.251 62.248 62.300 0.331 0.000 0.913 130 V CB 1.346 33.298 31.823 0.215 0.000 0.992 130 V HN 0.682 nan 8.190 nan 0.000 0.449 131 F N 2.584 122.604 119.950 0.116 0.000 2.477 131 F HA 0.474 5.001 4.527 0.000 0.000 0.335 131 F C 0.495 176.299 175.800 0.006 0.000 1.130 131 F CA -1.391 56.647 58.000 0.063 0.000 0.948 131 F CB 1.322 40.347 39.000 0.042 0.000 1.154 131 F HN 0.599 nan 8.300 nan 0.000 0.439 132 E N 3.757 124.026 120.200 0.115 0.000 2.373 132 E HA 0.354 4.705 4.350 0.000 0.000 0.263 132 E C -2.571 173.897 176.600 -0.221 0.000 1.073 132 E CA -1.963 54.374 56.400 -0.106 0.000 0.894 132 E CB 0.053 29.830 29.700 0.128 0.000 1.008 132 E HN 0.226 nan 8.360 nan 0.000 0.420 133 P HA -0.171 nan 4.420 nan 0.000 0.265 133 P C 0.624 177.804 177.300 -0.201 0.000 1.187 133 P CA 0.208 63.023 63.100 -0.476 0.000 0.766 133 P CB 1.031 32.201 31.700 -0.883 0.000 0.820 134 S N 2.859 118.490 115.700 -0.115 0.000 2.563 134 S HA -0.241 4.229 4.470 0.000 0.000 0.236 134 S C 1.396 176.005 174.600 0.015 0.000 1.085 134 S CA 2.442 60.626 58.200 -0.027 0.000 1.341 134 S CB -1.348 61.842 63.200 -0.017 0.000 1.186 134 S HN 0.735 nan 8.310 nan 0.000 0.408 135 E N -1.184 119.030 120.200 0.024 0.000 1.129 135 E HA 0.224 4.574 4.350 0.000 0.000 0.207 135 E C 1.611 178.242 176.600 0.051 0.000 1.044 135 E CA 1.270 57.707 56.400 0.061 0.000 0.923 135 E CB -1.564 28.177 29.700 0.069 0.000 4.876 135 E HN 1.212 nan 8.360 nan 0.000 0.599 136 A N 0.883 123.727 122.820 0.041 0.000 1.897 136 A HA 0.032 4.352 4.320 0.000 0.000 0.215 136 A C 2.140 179.766 177.584 0.069 0.000 1.181 136 A CA 2.256 54.322 52.037 0.048 0.000 0.620 136 A CB -0.281 18.742 19.000 0.040 0.000 0.821 136 A HN 0.562 nan 8.150 nan 0.000 0.443 137 E N -0.164 120.060 120.200 0.039 0.000 2.150 137 E HA -0.141 4.210 4.350 0.000 0.000 0.193 137 E C 1.666 178.274 176.600 0.014 0.000 0.985 137 E CA 1.020 57.432 56.400 0.020 0.000 0.814 137 E CB -0.094 29.583 29.700 -0.037 0.000 0.752 137 E HN 0.477 nan 8.360 nan 0.000 0.466 138 I N 1.423 122.004 120.570 0.017 0.000 2.394 138 I HA -0.198 3.972 4.170 0.000 0.000 0.251 138 I C 2.705 178.861 176.117 0.065 0.000 1.136 138 I CA 1.252 62.576 61.300 0.040 0.000 1.425 138 I CB -1.532 36.520 38.000 0.086 0.000 1.079 138 I HN 0.165 nan 8.210 nan 0.000 0.425 139 S N -0.117 115.628 115.700 0.075 0.000 2.362 139 S HA -0.195 4.276 4.470 0.000 0.000 0.221 139 S C 2.172 176.846 174.600 0.125 0.000 1.032 139 S CA 1.095 59.345 58.200 0.084 0.000 0.973 139 S CB -0.625 62.616 63.200 0.068 0.000 0.849 139 S HN 0.587 nan 8.310 nan 0.000 0.465 140 H N 0.767 119.841 119.070 0.006 0.000 2.268 140 H HA -0.040 4.516 4.556 0.000 0.000 0.304 140 H C 2.119 177.446 175.328 -0.000 0.000 1.064 140 H CA 1.692 57.740 56.048 0.002 0.000 1.316 140 H CB -0.225 29.535 29.762 -0.004 0.000 1.386 140 H HN 0.658 nan 8.280 nan 0.000 0.496 141 T N -1.737 112.782 114.554 -0.058 0.000 3.129 141 T HA -0.004 4.346 4.350 0.000 0.000 0.251 141 T C 0.940 175.616 174.700 -0.041 0.000 1.117 141 T CA 0.568 62.587 62.100 -0.135 0.000 1.034 141 T CB 0.055 68.815 68.868 -0.180 0.000 0.968 141 T HN 0.392 nan 8.240 nan 0.000 0.526 142 Q N 0.472 120.278 119.800 0.011 0.000 2.437 142 Q HA -0.170 4.170 4.340 0.000 0.000 0.274 142 Q C -0.042 175.970 176.000 0.020 0.000 1.165 142 Q CA 1.727 57.548 55.803 0.030 0.000 0.925 142 Q CB -2.254 26.504 28.738 0.034 0.000 1.327 142 Q HN 1.036 nan 8.270 nan 0.000 0.505 143 K N -1.436 118.960 120.400 -0.007 0.000 2.466 143 K HA 0.973 5.293 4.320 0.000 0.000 0.260 143 K C -0.974 175.590 176.600 -0.059 0.000 1.011 143 K CA -0.304 55.969 56.287 -0.023 0.000 0.871 143 K CB 1.575 34.043 32.500 -0.053 0.000 1.404 143 K HN 0.745 nan 8.250 nan 0.000 0.450 144 A N 1.111 123.873 122.820 -0.097 0.000 2.374 144 A HA 0.780 5.100 4.320 0.000 0.000 0.305 144 A C -0.319 177.094 177.584 -0.285 0.000 1.053 144 A CA -0.437 51.458 52.037 -0.236 0.000 0.726 144 A CB 1.190 19.993 19.000 -0.328 0.000 1.229 144 A HN 0.708 nan 8.150 nan 0.000 0.431 145 T N 1.972 116.332 114.554 -0.324 0.000 2.888 145 T HA 0.683 5.033 4.350 0.000 0.000 0.284 145 T C -0.782 173.700 174.700 -0.363 0.000 1.017 145 T CA -0.295 61.625 62.100 -0.299 0.000 1.022 145 T CB 1.098 69.843 68.868 -0.205 0.000 1.013 145 T HN 0.388 nan 8.240 nan 0.000 0.465 146 L N 1.890 122.908 121.223 -0.341 0.000 2.370 146 L HA 0.736 5.076 4.340 0.000 0.000 0.266 146 L C -0.897 175.940 176.870 -0.055 0.000 1.002 146 L CA -0.740 53.965 54.840 -0.225 0.000 0.818 146 L CB 2.337 44.240 42.059 -0.261 0.000 1.325 146 L HN 0.426 nan 8.230 nan 0.000 0.418 147 V N 1.204 121.219 119.914 0.168 0.000 2.482 147 V HA 0.354 4.474 4.120 0.000 0.000 0.295 147 V C -0.591 175.696 176.094 0.321 0.000 1.026 147 V CA -0.711 61.695 62.300 0.176 0.000 0.856 147 V CB 1.747 33.522 31.823 -0.081 0.000 1.001 147 V HN 0.872 nan 8.190 nan 0.000 0.424 148 c N 6.772 125.636 118.600 0.440 0.000 2.405 148 c HA 0.752 5.322 4.570 0.000 0.000 0.365 148 c C -0.204 173.939 174.090 0.088 0.000 1.233 148 c CA -0.363 56.089 56.329 0.204 0.000 2.230 148 c CB 0.021 42.467 42.510 -0.106 0.000 2.443 148 c HN 0.852 nan 8.230 nan 0.000 0.556 149 L N 5.474 126.745 121.223 0.079 0.000 2.471 149 L HA 0.437 4.777 4.340 0.000 0.000 0.263 149 L C 0.029 176.929 176.870 0.050 0.000 0.985 149 L CA -0.227 54.646 54.840 0.055 0.000 0.868 149 L CB 1.207 43.298 42.059 0.053 0.000 1.203 149 L HN 0.826 nan 8.230 nan 0.000 0.429 150 A N 2.292 125.123 122.820 0.018 0.000 2.736 150 A HA 0.590 4.910 4.320 0.000 0.000 0.335 150 A C 0.481 178.133 177.584 0.114 0.000 1.446 150 A CA -0.365 51.648 52.037 -0.041 0.000 1.028 150 A CB -0.027 18.846 19.000 -0.212 0.000 1.154 150 A HN 0.638 nan 8.150 nan 0.000 0.507 151 T N -1.541 113.104 114.554 0.151 0.000 2.897 151 T HA 0.596 4.946 4.350 0.000 0.000 0.278 151 T C 1.064 175.933 174.700 0.281 0.000 0.981 151 T CA 0.070 62.312 62.100 0.237 0.000 0.973 151 T CB 1.144 70.090 68.868 0.130 0.000 1.092 151 T HN 1.989 nan 8.240 nan 0.000 0.543 152 G N 1.034 109.945 108.800 0.185 0.000 2.379 152 G HA2 -0.165 3.796 3.960 0.000 0.000 0.297 152 G HA3 -0.165 3.796 3.960 0.000 0.000 0.297 152 G C -0.199 174.785 174.900 0.141 0.000 1.004 152 G CA 0.636 45.787 45.100 0.085 0.000 0.921 152 G HN 1.190 nan 8.290 nan 0.000 0.511 153 F N -1.754 118.184 119.950 -0.019 0.000 2.538 153 F HA 0.880 5.408 4.527 0.000 0.000 0.325 153 F C -0.503 175.275 175.800 -0.037 0.000 1.066 153 F CA -3.418 54.534 58.000 -0.079 0.000 0.946 153 F CB 1.391 40.150 39.000 -0.402 0.000 1.199 153 F HN 0.134 nan 8.300 nan 0.000 0.473 154 Y N 3.169 123.457 120.300 -0.019 0.000 2.519 154 Y HA 0.534 5.084 4.550 0.000 0.000 0.336 154 Y C -2.913 173.089 175.900 0.169 0.000 1.089 154 Y CA -2.227 55.789 58.100 -0.139 0.000 1.025 154 Y CB 2.631 41.055 38.460 -0.061 0.000 1.318 154 Y HN 0.569 nan 8.280 nan 0.000 0.452 155 P HA 0.051 nan 4.420 nan 0.000 0.289 155 P C -0.769 176.179 177.300 -0.586 0.000 1.299 155 P CA -0.042 62.381 63.100 -1.130 0.000 0.766 155 P CB 0.965 32.326 31.700 -0.564 0.000 1.226 156 D N 0.318 120.269 120.400 -0.747 0.000 2.551 156 D HA 0.033 4.673 4.640 0.000 0.000 0.223 156 D C -0.631 175.507 176.300 -0.270 0.000 1.144 156 D CA 0.119 53.905 54.000 -0.357 0.000 1.025 156 D CB -0.853 39.846 40.800 -0.167 0.000 1.085 156 D HN 0.251 nan 8.370 nan 0.000 0.506 157 H N 1.633 120.871 119.070 0.280 0.000 2.448 157 H HA 0.264 4.821 4.556 0.000 0.000 0.237 157 H C -0.332 175.141 175.328 0.242 0.000 1.391 157 H CA -0.510 55.730 56.048 0.319 0.000 1.477 157 H CB 0.715 30.707 29.762 0.384 0.000 1.520 157 H HN 0.121 nan 8.280 nan 0.000 0.502 158 V N -0.502 119.537 119.914 0.208 0.000 2.971 158 V HA 0.631 4.751 4.120 0.000 0.000 0.309 158 V C -0.627 175.512 176.094 0.075 0.000 1.130 158 V CA -0.962 61.360 62.300 0.036 0.000 0.964 158 V CB 3.302 34.904 31.823 -0.369 0.000 1.029 158 V HN 0.392 nan 8.190 nan 0.000 0.427 159 E N 3.859 124.097 120.200 0.064 0.000 2.244 159 E HA 0.560 4.910 4.350 0.000 0.000 0.260 159 E C -1.211 175.406 176.600 0.029 0.000 0.884 159 E CA -0.528 55.931 56.400 0.098 0.000 0.777 159 E CB 2.857 32.667 29.700 0.184 0.000 1.197 159 E HN 0.821 nan 8.360 nan 0.000 0.416 160 L N 2.655 123.886 121.223 0.013 0.000 2.322 160 L HA 0.662 5.002 4.340 0.000 0.000 0.279 160 L C -0.717 176.153 176.870 -0.000 0.000 1.036 160 L CA -0.150 54.669 54.840 -0.035 0.000 0.807 160 L CB 1.154 43.174 42.059 -0.064 0.000 1.226 160 L HN 0.734 nan 8.230 nan 0.000 0.433 161 S N 1.849 117.521 115.700 -0.047 0.000 2.588 161 S HA 0.567 5.037 4.470 0.000 0.000 0.269 161 S C -1.718 172.800 174.600 -0.137 0.000 1.157 161 S CA -0.885 57.297 58.200 -0.030 0.000 0.824 161 S CB 0.867 64.045 63.200 -0.038 0.000 1.126 161 S HN 0.599 nan 8.310 nan 0.000 0.464 162 W N 0.182 121.404 121.300 -0.130 0.000 2.516 162 W HA 0.743 5.403 4.660 0.000 0.000 0.343 162 W C -1.194 175.136 176.519 -0.315 0.000 1.094 162 W CA -0.045 57.256 57.345 -0.073 0.000 1.250 162 W CB 1.103 30.544 29.460 -0.032 0.000 1.308 162 W HN 0.688 nan 8.180 nan 0.000 0.588 163 W N 1.820 123.205 121.300 0.142 0.000 2.781 163 W HA 0.602 5.263 4.660 0.000 0.000 0.333 163 W C -1.318 175.194 176.519 -0.011 0.000 1.047 163 W CA -0.903 56.456 57.345 0.023 0.000 1.236 163 W CB 1.476 30.913 29.460 -0.039 0.000 1.394 163 W HN -0.185 nan 8.180 nan 0.000 0.466 164 V N 5.296 125.269 119.914 0.099 0.000 2.380 164 V HA 0.245 4.365 4.120 0.000 0.000 0.286 164 V C -0.237 175.836 176.094 -0.035 0.000 1.015 164 V CA -1.111 61.135 62.300 -0.090 0.000 0.834 164 V CB 1.113 32.882 31.823 -0.089 0.000 1.009 164 V HN 0.708 nan 8.190 nan 0.000 0.428 165 N N 4.119 122.759 118.700 -0.101 0.000 2.727 165 N HA -0.189 4.551 4.740 0.000 0.000 0.251 165 N C 1.086 176.632 175.510 0.061 0.000 1.040 165 N CA 1.127 54.153 53.050 -0.040 0.000 0.712 165 N CB -0.918 37.566 38.487 -0.006 0.000 0.912 165 N HN 1.488 nan 8.380 nan 0.000 0.545 166 G N -2.023 106.850 108.800 0.123 0.000 2.258 166 G HA2 -0.193 3.767 3.960 0.000 0.000 0.274 166 G HA3 -0.193 3.767 3.960 0.000 0.000 0.274 166 G C 0.174 175.349 174.900 0.459 0.000 1.021 166 G CA 1.384 46.639 45.100 0.258 0.000 0.798 166 G HN 1.087 nan 8.290 nan 0.000 0.507 167 K N 0.146 120.745 120.400 0.332 0.000 2.323 167 K HA 0.798 5.118 4.320 0.000 0.000 0.259 167 K C -0.022 176.440 176.600 -0.231 0.000 0.947 167 K CA -0.057 56.282 56.287 0.087 0.000 0.819 167 K CB 1.271 33.774 32.500 0.005 0.000 1.109 167 K HN 0.583 nan 8.250 nan 0.000 0.429 168 E N 1.794 121.553 120.200 -0.735 0.000 2.166 168 E HA 0.446 4.796 4.350 0.000 0.000 0.279 168 E C -0.154 175.957 176.600 -0.816 0.000 1.095 168 E CA -0.203 55.449 56.400 -1.247 0.000 0.888 168 E CB 0.610 29.529 29.700 -1.302 0.000 1.041 168 E HN 0.658 nan 8.360 nan 0.000 0.414 169 V N 5.218 124.758 119.914 -0.624 0.000 2.567 169 V HA 0.198 4.318 4.120 0.000 0.000 0.289 169 V C 0.242 176.023 176.094 -0.521 0.000 1.049 169 V CA -0.098 61.900 62.300 -0.502 0.000 0.969 169 V CB 1.137 32.841 31.823 -0.198 0.000 0.995 169 V HN 0.858 nan 8.190 nan 0.000 0.471 170 H N 2.230 121.249 119.070 -0.084 0.000 2.274 170 H HA 0.146 4.702 4.556 0.000 0.000 0.271 170 H C 1.397 176.684 175.328 -0.068 0.000 0.945 170 H CA 0.908 56.921 56.048 -0.058 0.000 1.200 170 H CB 0.080 29.807 29.762 -0.058 0.000 1.456 170 H HN 0.663 nan 8.280 nan 0.000 0.536 171 S N 0.389 116.120 115.700 0.053 0.000 2.558 171 S HA 0.213 4.683 4.470 0.000 0.000 0.293 171 S C 1.424 175.973 174.600 -0.085 0.000 1.292 171 S CA 1.129 59.317 58.200 -0.021 0.000 1.063 171 S CB -0.158 63.017 63.200 -0.042 0.000 0.831 171 S HN 0.880 nan 8.310 nan 0.000 0.499 172 G N 2.540 111.284 108.800 -0.093 0.000 2.162 172 G HA2 -0.212 3.748 3.960 0.000 0.000 0.260 172 G HA3 -0.212 3.748 3.960 0.000 0.000 0.260 172 G C 0.011 174.796 174.900 -0.191 0.000 0.976 172 G CA 0.245 45.260 45.100 -0.143 0.000 0.655 172 G HN 1.160 nan 8.290 nan 0.000 0.533 173 V N 0.443 120.280 119.914 -0.130 0.000 2.715 173 V HA 0.863 4.983 4.120 0.000 0.000 0.310 173 V C 0.212 176.292 176.094 -0.022 0.000 1.054 173 V CA -0.078 62.152 62.300 -0.117 0.000 0.928 173 V CB 2.075 33.886 31.823 -0.020 0.000 1.007 173 V HN 1.203 nan 8.190 nan 0.000 0.437 174 S N 0.662 116.369 115.700 0.012 0.000 2.446 174 S HA 0.373 4.844 4.470 0.000 0.000 0.230 174 S C -0.596 174.054 174.600 0.083 0.000 1.051 174 S CA -0.660 57.562 58.200 0.036 0.000 1.113 174 S CB 0.867 64.065 63.200 -0.004 0.000 1.184 174 S HN 0.638 nan 8.310 nan 0.000 0.435 175 T N 2.462 117.083 114.554 0.112 0.000 2.882 175 T HA 0.353 4.703 4.350 0.000 0.000 0.287 175 T C -0.350 174.400 174.700 0.083 0.000 0.992 175 T CA -0.568 61.607 62.100 0.124 0.000 1.076 175 T CB 0.434 69.384 68.868 0.137 0.000 0.961 175 T HN 0.556 nan 8.240 nan 0.000 0.490 176 D N 4.191 124.636 120.400 0.076 0.000 2.570 176 D HA 0.024 4.665 4.640 0.000 0.000 0.243 176 D C -1.403 174.934 176.300 0.060 0.000 1.171 176 D CA -1.164 52.870 54.000 0.056 0.000 0.879 176 D CB 0.710 41.543 40.800 0.056 0.000 1.143 176 D HN 0.282 nan 8.370 nan 0.000 0.511 177 P HA -0.057 nan 4.420 nan 0.000 0.229 177 P C 0.121 177.450 177.300 0.048 0.000 1.150 177 P CA 1.214 64.341 63.100 0.044 0.000 0.765 177 P CB 0.263 31.979 31.700 0.027 0.000 0.783 178 Q N -1.373 118.454 119.800 0.046 0.000 2.479 178 Q HA 0.546 4.887 4.340 0.000 0.000 0.276 178 Q C -3.248 172.773 176.000 0.035 0.000 0.989 178 Q CA -1.455 54.372 55.803 0.041 0.000 0.864 178 Q CB 0.220 28.965 28.738 0.012 0.000 1.444 178 Q HN -0.132 nan 8.270 nan 0.000 0.388 179 P HA 0.740 nan 4.420 nan 0.000 0.278 179 P C -0.779 176.458 177.300 -0.105 0.000 1.266 179 P CA -0.757 62.351 63.100 0.013 0.000 0.807 179 P CB 0.649 32.403 31.700 0.089 0.000 1.094 180 L N -3.461 117.695 121.223 -0.111 0.000 2.372 180 L HA 0.808 5.148 4.340 0.000 0.000 0.273 180 L C 0.072 176.827 176.870 -0.193 0.000 0.989 180 L CA -1.261 53.489 54.840 -0.150 0.000 0.841 180 L CB 0.554 42.569 42.059 -0.074 0.000 1.225 180 L HN 0.151 nan 8.230 nan 0.000 0.414 181 K N 1.909 122.118 120.400 -0.319 0.000 2.511 181 K HA 0.094 4.415 4.320 0.000 0.000 0.280 181 K C 0.659 177.209 176.600 -0.084 0.000 1.008 181 K CA 0.699 56.834 56.287 -0.254 0.000 1.050 181 K CB -0.215 32.123 32.500 -0.269 0.000 0.889 181 K HN 0.883 nan 8.250 nan 0.000 0.484 182 E N 0.803 120.994 120.200 -0.014 0.000 2.409 182 E HA -0.127 4.223 4.350 0.000 0.000 0.198 182 E C -0.144 176.453 176.600 -0.004 0.000 1.024 182 E CA 0.715 57.114 56.400 -0.003 0.000 0.861 182 E CB 0.209 29.918 29.700 0.014 0.000 0.788 182 E HN 0.729 nan 8.360 nan 0.000 0.521 183 Q N -0.681 119.117 119.800 -0.004 0.000 3.891 183 Q HA 0.117 4.457 4.340 0.000 0.000 0.190 183 Q C -2.355 173.640 176.000 -0.008 0.000 0.886 183 Q CA -1.160 54.641 55.803 -0.003 0.000 0.747 183 Q CB 1.630 30.372 28.738 0.006 0.000 1.476 183 Q HN -0.031 nan 8.270 nan 0.000 0.452 184 P HA -0.285 nan 4.420 nan 0.000 0.216 184 P C 1.229 178.522 177.300 -0.013 0.000 1.154 184 P CA 2.010 65.091 63.100 -0.032 0.000 0.865 184 P CB 0.323 32.000 31.700 -0.038 0.000 0.789 185 A N -0.733 122.083 122.820 -0.007 0.000 1.940 185 A HA -0.029 4.291 4.320 0.000 0.000 0.219 185 A C 1.538 179.126 177.584 0.007 0.000 1.176 185 A CA 1.631 53.668 52.037 0.000 0.000 0.631 185 A CB -1.875 17.125 19.000 0.001 0.000 0.814 185 A HN 0.248 nan 8.150 nan 0.000 0.446 186 L N 0.227 121.455 121.223 0.007 0.000 2.455 186 L HA 0.251 4.591 4.340 0.000 0.000 0.272 186 L C 1.364 178.247 176.870 0.022 0.000 1.174 186 L CA 0.400 55.246 54.840 0.011 0.000 0.869 186 L CB -0.879 41.184 42.059 0.007 0.000 1.130 186 L HN 0.512 nan 8.230 nan 0.000 0.474 187 N N 1.478 120.191 118.700 0.022 0.000 2.223 187 N HA -0.081 4.660 4.740 0.000 0.000 0.185 187 N C 1.119 176.667 175.510 0.063 0.000 1.016 187 N CA 1.712 54.789 53.050 0.045 0.000 0.863 187 N CB 0.232 38.743 38.487 0.040 0.000 0.983 187 N HN 0.956 nan 8.380 nan 0.000 0.429 188 D N -0.717 119.662 120.400 -0.034 0.000 2.599 188 D HA 0.156 4.797 4.640 0.000 0.000 0.249 188 D C 0.416 176.500 176.300 -0.359 0.000 1.313 188 D CA 0.140 53.993 54.000 -0.245 0.000 0.815 188 D CB -0.295 40.212 40.800 -0.488 0.000 1.077 188 D HN 0.285 nan 8.370 nan 0.000 0.492 189 S N -0.016 115.667 115.700 -0.027 0.000 2.540 189 S HA 0.065 4.535 4.470 0.000 0.000 0.272 189 S C 0.620 175.335 174.600 0.192 0.000 1.357 189 S CA -0.121 58.109 58.200 0.050 0.000 1.011 189 S CB 0.594 63.842 63.200 0.080 0.000 0.852 189 S HN 0.537 nan 8.310 nan 0.000 0.535 190 R N 0.507 121.099 120.500 0.155 0.000 2.649 190 R HA 0.360 4.700 4.340 0.000 0.000 0.270 190 R C -0.765 175.729 176.300 0.323 0.000 1.105 190 R CA -0.338 55.857 56.100 0.158 0.000 1.193 190 R CB 0.111 30.448 30.300 0.062 0.000 1.120 190 R HN 0.659 nan 8.270 nan 0.000 0.561 191 Y N -1.010 119.031 120.300 -0.432 0.000 2.549 191 Y HA 0.381 4.931 4.550 0.000 0.000 0.339 191 Y C 0.077 175.722 175.900 -0.426 0.000 1.053 191 Y CA -1.532 56.254 58.100 -0.523 0.000 1.105 191 Y CB 2.135 40.129 38.460 -0.776 0.000 1.258 191 Y HN 0.441 nan 8.280 nan 0.000 0.478 192 S N 1.028 116.755 115.700 0.045 0.000 2.521 192 S HA 0.692 5.163 4.470 0.000 0.000 0.295 192 S C -1.330 173.401 174.600 0.219 0.000 1.098 192 S CA -0.612 57.700 58.200 0.187 0.000 0.999 192 S CB 1.844 65.100 63.200 0.094 0.000 1.034 192 S HN 0.438 nan 8.310 nan 0.000 0.483 193 L N 3.220 124.613 121.223 0.283 0.000 2.370 193 L HA 0.981 5.321 4.340 0.000 0.000 0.266 193 L C -0.494 176.441 176.870 0.109 0.000 1.002 193 L CA -0.329 54.631 54.840 0.200 0.000 0.818 193 L CB 1.407 43.616 42.059 0.250 0.000 1.325 193 L HN 1.008 nan 8.230 nan 0.000 0.418 194 S N 2.117 117.867 115.700 0.084 0.000 2.538 194 S HA 0.843 5.313 4.470 0.000 0.000 0.288 194 S C -0.751 173.912 174.600 0.106 0.000 1.108 194 S CA -0.259 57.981 58.200 0.068 0.000 0.971 194 S CB 1.900 65.115 63.200 0.026 0.000 1.041 194 S HN 1.308 nan 8.310 nan 0.000 0.483 195 S N 1.381 117.187 115.700 0.176 0.000 2.569 195 S HA 0.766 5.236 4.470 0.000 0.000 0.280 195 S C -1.425 173.388 174.600 0.356 0.000 1.111 195 S CA -0.827 57.543 58.200 0.283 0.000 0.887 195 S CB 1.350 64.798 63.200 0.414 0.000 1.095 195 S HN 0.834 nan 8.310 nan 0.000 0.476 196 R N 1.447 122.047 120.500 0.166 0.000 2.561 196 R HA 0.614 4.954 4.340 0.000 0.000 0.297 196 R C -1.584 174.426 176.300 -0.483 0.000 0.969 196 R CA -0.682 55.354 56.100 -0.105 0.000 0.879 196 R CB 1.751 31.989 30.300 -0.104 0.000 1.178 196 R HN 0.429 nan 8.270 nan 0.000 0.445 197 L N 1.739 122.384 121.223 -0.963 0.000 2.316 197 L HA 0.707 5.047 4.340 0.000 0.000 0.280 197 L C -0.705 175.831 176.870 -0.557 0.000 1.006 197 L CA -0.381 53.848 54.840 -1.018 0.000 0.836 197 L CB 1.276 42.275 42.059 -1.767 0.000 1.221 197 L HN 0.711 nan 8.230 nan 0.000 0.418 198 R N 4.559 124.853 120.500 -0.343 0.000 2.393 198 R HA 0.850 5.190 4.340 0.000 0.000 0.315 198 R C -0.840 175.365 176.300 -0.157 0.000 0.952 198 R CA 0.019 55.976 56.100 -0.238 0.000 0.842 198 R CB 0.807 30.992 30.300 -0.191 0.000 1.163 198 R HN 0.988 nan 8.270 nan 0.000 0.450 199 V N -0.748 119.110 119.914 -0.094 0.000 3.166 199 V HA 0.838 4.958 4.120 0.000 0.000 0.317 199 V C 0.617 176.730 176.094 0.030 0.000 1.136 199 V CA -0.427 61.866 62.300 -0.011 0.000 1.035 199 V CB 1.896 33.823 31.823 0.174 0.000 1.110 199 V HN 1.156 nan 8.190 nan 0.000 0.450 200 S N 0.768 116.507 115.700 0.065 0.000 2.579 200 S HA 0.469 4.940 4.470 0.000 0.000 0.275 200 S C 1.366 176.075 174.600 0.183 0.000 1.345 200 S CA 0.093 58.348 58.200 0.092 0.000 1.031 200 S CB 0.966 64.219 63.200 0.088 0.000 0.892 200 S HN 1.867 nan 8.310 nan 0.000 0.529 201 A N 2.909 125.814 122.820 0.142 0.000 1.892 201 A HA -0.071 4.249 4.320 0.000 0.000 0.218 201 A C 2.277 180.016 177.584 0.258 0.000 1.188 201 A CA 2.285 54.437 52.037 0.192 0.000 0.631 201 A CB -2.083 16.995 19.000 0.131 0.000 0.822 201 A HN 0.923 nan 8.150 nan 0.000 0.447 202 T N -0.582 114.095 114.554 0.204 0.000 2.428 202 T HA -0.267 4.083 4.350 0.000 0.000 0.248 202 T C 1.497 176.350 174.700 0.255 0.000 1.284 202 T CA 1.820 64.037 62.100 0.193 0.000 1.217 202 T CB -0.758 68.213 68.868 0.172 0.000 0.864 202 T HN 0.553 nan 8.240 nan 0.000 0.402 203 F N 0.369 120.411 119.950 0.153 0.000 2.406 203 F HA -0.155 4.372 4.527 0.000 0.000 0.297 203 F C 1.788 177.775 175.800 0.311 0.000 1.059 203 F CA 1.138 59.257 58.000 0.198 0.000 1.458 203 F CB -0.134 38.981 39.000 0.192 0.000 1.107 203 F HN 0.444 nan 8.300 nan 0.000 0.582 204 W N 0.593 121.999 121.300 0.178 0.000 3.058 204 W HA 0.106 4.766 4.660 0.000 0.000 0.306 204 W C 0.884 177.400 176.519 -0.006 0.000 1.188 204 W CA 0.170 57.531 57.345 0.028 0.000 1.651 204 W CB -0.206 29.237 29.460 -0.028 0.000 1.051 204 W HN 0.048 nan 8.180 nan 0.000 0.592 205 Q N 0.973 120.719 119.800 -0.090 0.000 2.403 205 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 205 Q C -0.026 175.868 176.000 -0.175 0.000 0.932 205 Q CA 0.176 55.880 55.803 -0.164 0.000 0.945 205 Q CB 0.054 28.803 28.738 0.019 0.000 1.045 205 Q HN -0.027 nan 8.270 nan 0.000 0.511 206 N N 0.952 119.543 118.700 -0.181 0.000 2.469 206 N HA 0.148 4.888 4.740 0.000 0.000 0.253 206 N C -2.292 173.120 175.510 -0.164 0.000 0.970 206 N CA -2.248 50.717 53.050 -0.141 0.000 0.940 206 N CB 1.464 39.889 38.487 -0.104 0.000 1.128 206 N HN -0.241 nan 8.380 nan 0.000 0.503 207 P HA -0.078 nan 4.420 nan 0.000 0.226 207 P C 0.323 177.640 177.300 0.028 0.000 1.146 207 P CA 1.073 64.120 63.100 -0.089 0.000 0.773 207 P CB 0.152 31.783 31.700 -0.115 0.000 0.772 208 R N -0.255 120.258 120.500 0.021 0.000 3.081 208 R HA 0.197 4.537 4.340 0.000 0.000 0.280 208 R C 0.181 176.581 176.300 0.167 0.000 1.372 208 R CA 0.026 56.188 56.100 0.104 0.000 1.242 208 R CB -1.367 28.950 30.300 0.029 0.000 1.316 208 R HN 0.213 nan 8.270 nan 0.000 0.585 209 N N -0.014 118.811 118.700 0.209 0.000 2.310 209 N HA 0.359 5.099 4.740 0.000 0.000 0.292 209 N C -1.300 174.145 175.510 -0.108 0.000 1.049 209 N CA -0.251 52.769 53.050 -0.050 0.000 0.849 209 N CB 1.607 39.860 38.487 -0.389 0.000 1.532 209 N HN 0.647 nan 8.380 nan 0.000 0.479 210 H N 0.919 119.619 119.070 -0.617 0.000 2.463 210 H HA 0.706 5.262 4.556 0.000 0.000 0.332 210 H C -1.135 173.776 175.328 -0.694 0.000 1.127 210 H CA -0.430 54.995 56.048 -1.039 0.000 1.238 210 H CB 0.871 29.716 29.762 -1.529 0.000 1.478 210 H HN 0.429 nan 8.280 nan 0.000 0.499 211 F N 2.533 122.355 119.950 -0.213 0.000 2.366 211 F HA 0.388 4.915 4.527 0.000 0.000 0.366 211 F C 0.550 176.406 175.800 0.093 0.000 1.096 211 F CA -0.689 57.377 58.000 0.110 0.000 1.060 211 F CB 1.471 40.654 39.000 0.305 0.000 1.282 211 F HN 0.701 nan 8.300 nan 0.000 0.450 212 R N 2.803 123.409 120.500 0.177 0.000 2.387 212 R HA 0.598 4.939 4.340 0.000 0.000 0.314 212 R C -1.409 174.945 176.300 0.090 0.000 0.958 212 R CA -0.429 55.726 56.100 0.092 0.000 0.846 212 R CB 1.401 31.694 30.300 -0.010 0.000 1.147 212 R HN 0.758 nan 8.270 nan 0.000 0.447 213 c N 4.810 123.321 118.600 -0.148 0.000 2.203 213 c HA 0.517 5.088 4.570 0.000 0.000 0.325 213 c C 0.206 174.149 174.090 -0.245 0.000 1.156 213 c CA -0.106 55.926 56.329 -0.494 0.000 1.597 213 c CB 0.148 42.096 42.510 -0.937 0.000 2.148 213 c HN 0.921 nan 8.230 nan 0.000 0.472 214 Q N 3.953 123.714 119.800 -0.065 0.000 2.279 214 Q HA 0.606 4.946 4.340 0.000 0.000 0.256 214 Q C -0.872 175.087 176.000 -0.068 0.000 0.937 214 Q CA -0.246 55.545 55.803 -0.020 0.000 0.933 214 Q CB 1.353 30.186 28.738 0.157 0.000 1.189 214 Q HN 0.865 nan 8.270 nan 0.000 0.417 215 V N 3.209 123.057 119.914 -0.110 0.000 2.380 215 V HA 0.280 4.400 4.120 0.000 0.000 0.286 215 V C -0.448 175.566 176.094 -0.133 0.000 1.015 215 V CA -0.718 61.499 62.300 -0.139 0.000 0.834 215 V CB 1.562 33.263 31.823 -0.205 0.000 1.009 215 V HN 0.987 nan 8.190 nan 0.000 0.428 216 Q N 5.095 124.825 119.800 -0.117 0.000 2.337 216 Q HA 0.363 4.703 4.340 0.000 0.000 0.255 216 Q C -1.198 174.663 176.000 -0.232 0.000 0.997 216 Q CA 0.015 55.701 55.803 -0.195 0.000 0.925 216 Q CB 0.765 29.392 28.738 -0.186 0.000 1.212 216 Q HN 0.489 nan 8.270 nan 0.000 0.436 217 F N 4.626 124.319 119.950 -0.428 0.000 2.397 217 F HA 0.461 4.988 4.527 0.000 0.000 0.331 217 F C -1.363 174.134 175.800 -0.505 0.000 1.090 217 F CA -1.534 56.251 58.000 -0.357 0.000 1.065 217 F CB 0.851 39.720 39.000 -0.218 0.000 1.184 217 F HN 0.563 nan 8.300 nan 0.000 0.499 218 Y N 4.374 124.624 120.300 -0.083 0.000 2.646 218 Y HA 0.490 5.040 4.550 0.000 0.000 0.334 218 Y C 0.570 176.088 175.900 -0.637 0.000 1.004 218 Y CA -0.433 57.423 58.100 -0.407 0.000 1.301 218 Y CB 1.126 39.380 38.460 -0.344 0.000 1.093 218 Y HN 0.697 nan 8.280 nan 0.000 0.530 219 G N 0.787 109.074 108.800 -0.855 0.000 3.441 219 G HA2 0.478 4.438 3.960 0.000 0.000 0.195 219 G HA3 0.478 4.438 3.960 0.000 0.000 0.195 219 G C -0.298 174.410 174.900 -0.320 0.000 1.633 219 G CA -0.444 44.267 45.100 -0.648 0.000 0.895 219 G HN 0.192 nan 8.290 nan 0.000 0.654 220 L N 0.288 121.319 121.223 -0.320 0.000 2.468 220 L HA 0.652 4.992 4.340 0.000 0.000 0.254 220 L C 1.102 177.853 176.870 -0.197 0.000 1.171 220 L CA -0.099 54.605 54.840 -0.226 0.000 0.809 220 L CB 0.336 42.233 42.059 -0.270 0.000 1.155 220 L HN 0.978 nan 8.230 nan 0.000 0.473 221 S N -1.664 113.958 115.700 -0.129 0.000 2.921 221 S HA 0.368 4.838 4.470 0.000 0.000 0.315 221 S C 0.930 175.488 174.600 -0.069 0.000 1.087 221 S CA 0.054 58.196 58.200 -0.097 0.000 0.877 221 S CB 0.996 64.157 63.200 -0.065 0.000 1.340 221 S HN 0.738 nan 8.310 nan 0.000 0.622 222 E N 0.720 120.891 120.200 -0.047 0.000 2.072 222 E HA -0.184 4.166 4.350 0.000 0.000 0.191 222 E C 1.218 177.811 176.600 -0.013 0.000 0.985 222 E CA 1.242 57.625 56.400 -0.028 0.000 0.801 222 E CB -0.342 29.345 29.700 -0.022 0.000 0.750 222 E HN 0.624 nan 8.360 nan 0.000 0.452 223 N N 0.816 119.507 118.700 -0.015 0.000 2.501 223 N HA -0.038 4.702 4.740 0.000 0.000 0.195 223 N C -1.149 174.363 175.510 0.004 0.000 1.213 223 N CA 0.375 53.421 53.050 -0.006 0.000 0.864 223 N CB 0.303 38.783 38.487 -0.012 0.000 0.999 223 N HN 0.104 nan 8.380 nan 0.000 0.454 224 D N 0.429 120.833 120.400 0.008 0.000 2.391 224 D HA 0.151 4.791 4.640 0.000 0.000 0.245 224 D C -0.240 176.110 176.300 0.084 0.000 1.069 224 D CA -0.189 53.831 54.000 0.032 0.000 0.831 224 D CB 1.167 41.971 40.800 0.006 0.000 1.204 224 D HN 0.279 nan 8.370 nan 0.000 0.503 225 E N 2.641 122.903 120.200 0.104 0.000 2.376 225 E HA 0.068 4.418 4.350 0.000 0.000 0.266 225 E C -0.992 175.772 176.600 0.273 0.000 1.009 225 E CA -0.317 56.165 56.400 0.137 0.000 0.902 225 E CB 1.114 30.863 29.700 0.081 0.000 0.972 225 E HN 0.540 nan 8.360 nan 0.000 0.439 226 W N 3.063 124.356 121.300 -0.012 0.000 2.554 226 W HA 0.413 5.073 4.660 0.000 0.000 0.324 226 W C -0.626 175.890 176.519 -0.005 0.000 1.018 226 W CA -0.419 56.920 57.345 -0.011 0.000 1.243 226 W CB 1.971 31.424 29.460 -0.012 0.000 1.345 226 W HN 0.679 nan 8.180 nan 0.000 0.441 227 T N 2.554 116.779 114.554 -0.549 0.000 3.410 227 T HA 0.305 4.655 4.350 0.000 0.000 0.328 227 T C -0.426 173.900 174.700 -0.622 0.000 1.567 227 T CA -0.319 61.510 62.100 -0.452 0.000 1.626 227 T CB 1.224 69.951 68.868 -0.236 0.000 0.939 227 T HN 0.456 nan 8.240 nan 0.000 0.656 228 Q N 0.408 119.758 119.800 -0.750 0.000 2.983 228 Q HA 0.409 4.749 4.340 0.000 0.000 0.366 228 Q C -0.531 175.331 176.000 -0.229 0.000 0.772 228 Q CA -0.463 55.033 55.803 -0.512 0.000 0.857 228 Q CB 1.766 30.095 28.738 -0.683 0.000 1.286 228 Q HN 0.392 nan 8.270 nan 0.000 0.489 229 D N 0.158 120.511 120.400 -0.079 0.000 3.012 229 D HA 0.059 4.699 4.640 0.000 0.000 0.284 229 D C 0.367 176.741 176.300 0.125 0.000 1.259 229 D CA 0.188 54.202 54.000 0.023 0.000 1.036 229 D CB 0.085 40.899 40.800 0.023 0.000 1.167 229 D HN 0.452 nan 8.370 nan 0.000 0.429 230 R N 1.831 122.435 120.500 0.173 0.000 2.697 230 R HA 0.327 4.667 4.340 0.000 0.000 0.265 230 R C 0.481 176.994 176.300 0.356 0.000 1.009 230 R CA -0.202 56.041 56.100 0.238 0.000 1.099 230 R CB 0.273 30.738 30.300 0.274 0.000 0.965 230 R HN 0.002 nan 8.270 nan 0.000 0.428 231 A N 2.173 125.152 122.820 0.266 0.000 2.675 231 A HA -0.171 4.149 4.320 0.000 0.000 0.249 231 A C 0.190 177.913 177.584 0.233 0.000 1.197 231 A CA 0.849 53.021 52.037 0.224 0.000 0.945 231 A CB 0.017 19.084 19.000 0.113 0.000 1.081 231 A HN 0.836 nan 8.150 nan 0.000 0.528 232 K N 0.828 121.165 120.400 -0.105 0.000 2.296 232 K HA 0.342 4.662 4.320 0.000 0.000 0.257 232 K C -2.550 173.650 176.600 -0.668 0.000 1.088 232 K CA -1.867 53.917 56.287 -0.837 0.000 0.980 232 K CB 0.298 32.452 32.500 -0.578 0.000 1.430 232 K HN 0.274 nan 8.250 nan 0.000 0.441 233 P HA -0.205 nan 4.420 nan 0.000 0.148 233 P C -0.566 176.467 177.300 -0.445 0.000 0.756 233 P CA 0.396 63.260 63.100 -0.393 0.000 1.236 233 P CB -0.240 31.217 31.700 -0.405 0.000 1.438 234 V N -0.246 119.449 119.914 -0.365 0.000 2.994 234 V HA 0.467 4.587 4.120 0.000 0.000 0.318 234 V C 0.526 176.361 176.094 -0.432 0.000 1.085 234 V CA -0.810 61.268 62.300 -0.369 0.000 0.998 234 V CB 1.416 33.085 31.823 -0.256 0.000 1.063 234 V HN 0.049 nan 8.190 nan 0.000 0.447 235 T N 3.889 118.208 114.554 -0.392 0.000 2.833 235 T HA 0.100 4.450 4.350 0.000 0.000 0.254 235 T C 0.570 175.080 174.700 -0.318 0.000 0.972 235 T CA 0.561 62.418 62.100 -0.405 0.000 1.246 235 T CB -0.892 67.822 68.868 -0.257 0.000 0.949 235 T HN 0.897 nan 8.240 nan 0.000 0.567 236 Q N 3.441 123.064 119.800 -0.296 0.000 3.065 236 Q HA 0.655 4.995 4.340 0.000 0.000 0.207 236 Q C 0.006 175.900 176.000 -0.177 0.000 1.165 236 Q CA -0.702 54.993 55.803 -0.179 0.000 0.371 236 Q CB 1.192 29.875 28.738 -0.093 0.000 5.665 236 Q HN 0.465 nan 8.270 nan 0.000 0.313 237 I N 1.211 121.713 120.570 -0.113 0.000 2.365 237 I HA 0.067 4.237 4.170 0.000 0.000 0.230 237 I C -0.922 175.142 176.117 -0.089 0.000 1.392 237 I CA -0.394 60.834 61.300 -0.119 0.000 1.262 237 I CB 1.482 39.401 38.000 -0.135 0.000 1.681 237 I HN 0.241 nan 8.210 nan 0.000 0.426 238 V N 2.514 122.384 119.914 -0.074 0.000 3.441 238 V HA 0.601 4.721 4.120 0.000 0.000 0.300 238 V C 0.595 176.634 176.094 -0.090 0.000 1.091 238 V CA 0.139 62.398 62.300 -0.068 0.000 1.099 238 V CB 1.658 33.440 31.823 -0.068 0.000 1.138 238 V HN 0.743 nan 8.190 nan 0.000 0.471 239 S N -0.702 114.950 115.700 -0.080 0.000 2.633 239 S HA 0.726 5.196 4.470 0.000 0.000 0.271 239 S C -1.103 173.455 174.600 -0.069 0.000 1.112 239 S CA 0.156 58.300 58.200 -0.093 0.000 0.828 239 S CB 1.351 64.489 63.200 -0.104 0.000 1.086 239 S HN 1.580 nan 8.310 nan 0.000 0.461 240 A N 1.295 124.070 122.820 -0.075 0.000 2.564 240 A HA 0.960 5.280 4.320 0.000 0.000 0.288 240 A C -1.044 176.533 177.584 -0.012 0.000 1.164 240 A CA -0.438 51.578 52.037 -0.034 0.000 0.712 240 A CB 1.812 20.800 19.000 -0.019 0.000 1.303 240 A HN 0.848 nan 8.150 nan 0.000 0.418 241 E N -1.439 118.782 120.200 0.035 0.000 2.449 241 E HA 0.805 5.155 4.350 0.000 0.000 0.278 241 E C -1.131 175.547 176.600 0.129 0.000 0.992 241 E CA 0.145 56.578 56.400 0.055 0.000 0.807 241 E CB 2.244 31.965 29.700 0.035 0.000 1.350 241 E HN 1.947 nan 8.360 nan 0.000 0.462 242 A N 1.272 124.174 122.820 0.137 0.000 2.596 242 A HA 0.487 4.807 4.320 0.000 0.000 0.305 242 A C -2.154 175.584 177.584 0.257 0.000 1.032 242 A CA -0.791 51.403 52.037 0.261 0.000 0.776 242 A CB 0.089 19.297 19.000 0.347 0.000 1.253 242 A HN 0.445 nan 8.150 nan 0.000 0.402 243 W N 1.344 122.780 121.300 0.226 0.000 2.576 243 W HA 0.605 5.265 4.660 0.000 0.000 0.360 243 W C 1.062 177.479 176.519 -0.170 0.000 1.109 243 W CA 0.575 58.005 57.345 0.141 0.000 1.237 243 W CB 1.512 30.988 29.460 0.028 0.000 1.369 243 W HN 1.191 nan 8.180 nan 0.000 0.609 244 G N 0.000 108.836 108.800 0.060 0.000 5.446 244 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 244 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 244 G CA 0.000 44.760 45.100 -0.567 0.000 0.502 244 G HN 0.000 nan 8.290 nan 0.000 0.925