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 1i7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLVLTQSPAS LAVSLGQRAT IScRASTSGY NYMHWYQQKP GQPPKLLIYL DATA SEQUENCE ASNLASGVPA RFSGSGSGTD FTLNIHPVEE EDAATYYcLY SREFPWTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.273 176.300 -0.045 0.000 2.045 1 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 2 L N 2.320 123.501 121.223 -0.071 0.000 2.313 2 L HA 0.821 5.161 4.340 0.001 0.000 0.283 2 L C -1.522 175.306 176.870 -0.070 0.000 1.013 2 L CA -0.429 54.338 54.840 -0.121 0.000 0.816 2 L CB 1.507 43.391 42.059 -0.292 0.000 1.236 2 L HN 0.339 nan 8.230 nan 0.000 0.419 3 V N 6.015 125.901 119.914 -0.046 0.000 2.735 3 V HA 0.516 4.637 4.120 0.001 0.000 0.310 3 V C -0.453 175.644 176.094 0.005 0.000 1.061 3 V CA -0.633 61.665 62.300 -0.002 0.000 0.913 3 V CB 2.077 33.910 31.823 0.016 0.000 1.005 3 V HN 0.591 nan 8.190 nan 0.000 0.428 4 L N 4.105 125.348 121.223 0.033 0.000 2.333 4 L HA 0.700 5.041 4.340 0.001 0.000 0.280 4 L C -0.168 176.746 176.870 0.072 0.000 1.004 4 L CA -0.369 54.497 54.840 0.043 0.000 0.820 4 L CB 2.308 44.385 42.059 0.030 0.000 1.247 4 L HN 0.788 nan 8.230 nan 0.000 0.416 5 T N -0.508 114.091 114.554 0.076 0.000 2.812 5 T HA 0.522 4.872 4.350 0.001 0.000 0.282 5 T C -0.480 174.284 174.700 0.107 0.000 0.990 5 T CA -0.901 61.252 62.100 0.088 0.000 0.960 5 T CB 1.982 70.894 68.868 0.073 0.000 0.948 5 T HN 0.476 nan 8.240 nan 0.000 0.438 6 Q N 1.425 121.299 119.800 0.122 0.000 2.222 6 Q HA 0.677 5.018 4.340 0.001 0.000 0.252 6 Q C -0.670 175.407 176.000 0.129 0.000 0.926 6 Q CA -0.819 55.076 55.803 0.152 0.000 0.899 6 Q CB 1.777 30.622 28.738 0.179 0.000 1.250 6 Q HN 0.707 nan 8.270 nan 0.000 0.441 7 S N 2.491 118.274 115.700 0.139 0.000 2.614 7 S HA 0.535 5.006 4.470 0.001 0.000 0.288 7 S C -2.462 172.196 174.600 0.096 0.000 1.137 7 S CA -0.985 57.275 58.200 0.101 0.000 0.992 7 S CB 1.712 64.963 63.200 0.084 0.000 1.026 7 S HN 0.463 nan 8.310 nan 0.000 0.486 8 P HA 0.502 nan 4.420 nan 0.000 0.301 8 P C 0.257 177.598 177.300 0.069 0.000 1.309 8 P CA -0.549 62.589 63.100 0.063 0.000 0.782 8 P CB 1.038 32.766 31.700 0.047 0.000 1.282 9 A N -0.202 122.654 122.820 0.059 0.000 1.970 9 A HA 0.122 4.443 4.320 0.001 0.000 0.216 9 A C 1.081 178.698 177.584 0.055 0.000 1.170 9 A CA 1.308 53.379 52.037 0.056 0.000 0.645 9 A CB -0.687 18.344 19.000 0.051 0.000 0.816 9 A HN 0.537 nan 8.150 nan 0.000 0.447 10 S N -1.907 113.825 115.700 0.055 0.000 2.569 10 S HA 0.691 5.162 4.470 0.001 0.000 0.280 10 S C -1.490 173.144 174.600 0.057 0.000 1.111 10 S CA -0.410 57.826 58.200 0.060 0.000 0.887 10 S CB 1.847 65.081 63.200 0.057 0.000 1.095 10 S HN 0.570 nan 8.310 nan 0.000 0.476 11 L N 1.798 123.060 121.223 0.065 0.000 2.565 11 L HA 0.825 5.165 4.340 0.001 0.000 0.261 11 L C -1.455 175.456 176.870 0.068 0.000 0.932 11 L CA -0.180 54.692 54.840 0.052 0.000 0.878 11 L CB 1.498 43.576 42.059 0.032 0.000 1.333 11 L HN 0.788 nan 8.230 nan 0.000 0.409 12 A N 4.527 127.386 122.820 0.066 0.000 2.304 12 A HA 0.863 5.183 4.320 0.001 0.000 0.314 12 A C -1.460 176.159 177.584 0.059 0.000 1.187 12 A CA -0.500 51.590 52.037 0.089 0.000 0.810 12 A CB 1.420 20.490 19.000 0.116 0.000 1.183 12 A HN 0.572 nan 8.150 nan 0.000 0.487 13 V N 2.034 121.975 119.914 0.046 0.000 2.638 13 V HA 0.359 4.480 4.120 0.001 0.000 0.306 13 V C 0.345 176.441 176.094 0.003 0.000 1.052 13 V CA -0.682 61.627 62.300 0.015 0.000 0.885 13 V CB 2.146 33.963 31.823 -0.010 0.000 0.999 13 V HN 0.932 nan 8.190 nan 0.000 0.424 14 S N 3.996 119.693 115.700 -0.004 0.000 2.549 14 S HA 0.253 4.724 4.470 0.001 0.000 0.286 14 S C -0.057 174.521 174.600 -0.036 0.000 1.314 14 S CA -0.281 57.904 58.200 -0.024 0.000 1.062 14 S CB 0.468 63.659 63.200 -0.015 0.000 0.865 14 S HN 0.620 nan 8.310 nan 0.000 0.498 15 L N 3.703 124.890 121.223 -0.059 0.000 2.628 15 L HA 0.362 4.702 4.340 0.001 0.000 0.274 15 L C 1.250 178.089 176.870 -0.051 0.000 1.209 15 L CA 1.890 56.692 54.840 -0.063 0.000 0.930 15 L CB -0.689 41.322 42.059 -0.080 0.000 1.183 15 L HN 0.953 nan 8.230 nan 0.000 0.492 16 G N 2.066 110.832 108.800 -0.056 0.000 2.234 16 G HA2 -0.207 3.754 3.960 0.001 0.000 0.235 16 G HA3 -0.207 3.754 3.960 0.001 0.000 0.235 16 G C 0.485 175.382 174.900 -0.005 0.000 0.997 16 G CA 0.134 45.200 45.100 -0.056 0.000 0.623 16 G HN 0.661 nan 8.290 nan 0.000 0.514 17 Q N 0.049 119.860 119.800 0.019 0.000 2.189 17 Q HA 0.510 4.851 4.340 0.001 0.000 0.193 17 Q C 0.622 176.693 176.000 0.120 0.000 1.034 17 Q CA -0.488 55.356 55.803 0.067 0.000 1.062 17 Q CB 0.502 29.247 28.738 0.011 0.000 1.118 17 Q HN 0.536 nan 8.270 nan 0.000 0.569 18 R N -0.228 120.293 120.500 0.035 0.000 2.368 18 R HA 0.589 4.930 4.340 0.001 0.000 0.302 18 R C -1.326 174.924 176.300 -0.083 0.000 1.002 18 R CA -0.189 55.881 56.100 -0.050 0.000 0.929 18 R CB 0.810 30.947 30.300 -0.270 0.000 1.073 18 R HN 0.582 nan 8.270 nan 0.000 0.464 19 A N 3.211 125.966 122.820 -0.109 0.000 2.303 19 A HA 0.482 4.803 4.320 0.001 0.000 0.320 19 A C -0.946 176.540 177.584 -0.164 0.000 1.192 19 A CA -0.541 51.417 52.037 -0.131 0.000 0.821 19 A CB 1.669 20.572 19.000 -0.162 0.000 1.188 19 A HN 0.708 nan 8.150 nan 0.000 0.492 20 T N 3.226 117.699 114.554 -0.135 0.000 2.809 20 T HA 0.584 4.935 4.350 0.001 0.000 0.284 20 T C -0.467 174.166 174.700 -0.113 0.000 0.992 20 T CA 0.022 62.040 62.100 -0.137 0.000 0.957 20 T CB 0.512 69.321 68.868 -0.099 0.000 0.942 20 T HN 0.478 nan 8.240 nan 0.000 0.439 21 I N 2.077 122.554 120.570 -0.155 0.000 2.509 21 I HA 0.493 4.664 4.170 0.001 0.000 0.293 21 I C 0.078 176.228 176.117 0.055 0.000 1.020 21 I CA -0.661 60.601 61.300 -0.064 0.000 1.088 21 I CB 2.199 40.131 38.000 -0.114 0.000 1.267 21 I HN 0.523 nan 8.210 nan 0.000 0.430 22 S N 3.472 119.292 115.700 0.200 0.000 2.607 22 S HA 0.621 5.092 4.470 0.001 0.000 0.303 22 S C -1.187 173.662 174.600 0.416 0.000 1.086 22 S CA -0.599 57.787 58.200 0.309 0.000 0.995 22 S CB 2.207 65.510 63.200 0.171 0.000 1.084 22 S HN 0.731 nan 8.310 nan 0.000 0.507 23 c N 2.271 121.111 118.600 0.400 0.000 2.642 23 c HA 0.680 5.250 4.570 0.001 0.000 0.344 23 c C -0.922 173.313 174.090 0.241 0.000 1.110 23 c CA -0.536 55.948 56.329 0.257 0.000 1.298 23 c CB 0.703 43.255 42.510 0.070 0.000 1.827 23 c HN 1.014 nan 8.230 nan 0.000 0.467 24 R N 3.814 124.411 120.500 0.163 0.000 2.534 24 R HA 0.756 5.097 4.340 0.001 0.000 0.301 24 R C -0.383 175.986 176.300 0.115 0.000 0.961 24 R CA -0.163 56.022 56.100 0.141 0.000 0.871 24 R CB 1.803 32.157 30.300 0.091 0.000 1.170 24 R HN 0.937 nan 8.270 nan 0.000 0.446 25 A N 1.676 124.575 122.820 0.131 0.000 2.306 25 A HA 0.232 4.552 4.320 0.001 0.000 0.314 25 A C 0.968 178.574 177.584 0.037 0.000 1.164 25 A CA -0.398 51.681 52.037 0.071 0.000 0.822 25 A CB 1.081 20.137 19.000 0.092 0.000 1.130 25 A HN 0.934 nan 8.150 nan 0.000 0.496 26 S N 0.743 116.445 115.700 0.003 0.000 2.537 26 S HA -0.057 4.414 4.470 0.001 0.000 0.240 26 S C 1.030 175.627 174.600 -0.004 0.000 0.981 26 S CA 1.881 60.081 58.200 -0.001 0.000 0.948 26 S CB -0.552 62.641 63.200 -0.013 0.000 0.759 26 S HN 2.045 nan 8.310 nan 0.000 0.531 27 T N -3.592 111.043 114.554 0.136 0.000 5.075 27 T HA -0.149 4.202 4.350 0.001 0.000 0.268 27 T C 1.278 176.054 174.700 0.127 0.000 2.128 27 T CA 0.468 62.638 62.100 0.117 0.000 3.428 27 T CB -1.898 67.040 68.868 0.116 0.000 0.464 27 T HN 0.689 nan 8.240 nan 0.000 0.786 28 S N 1.600 117.401 115.700 0.169 0.000 2.522 28 S HA 0.511 4.982 4.470 0.001 0.000 0.227 28 S C 2.185 176.910 174.600 0.209 0.000 0.986 28 S CA 1.259 59.570 58.200 0.186 0.000 0.929 28 S CB -0.231 63.116 63.200 0.246 0.000 0.769 28 S HN 2.148 nan 8.310 nan 0.000 0.529 29 G N -0.687 108.210 108.800 0.161 0.000 2.253 29 G HA2 -0.163 3.798 3.960 0.001 0.000 0.209 29 G HA3 -0.163 3.798 3.960 0.001 0.000 0.209 29 G C -0.229 174.673 174.900 0.004 0.000 0.997 29 G CA -0.117 45.049 45.100 0.111 0.000 0.640 29 G HN 0.468 nan 8.290 nan 0.000 0.496 30 Y N 1.184 121.373 120.300 -0.186 0.000 2.457 30 Y HA 0.625 5.176 4.550 0.001 0.000 0.333 30 Y C 0.246 175.890 175.900 -0.425 0.000 1.119 30 Y CA -1.583 56.323 58.100 -0.323 0.000 1.143 30 Y CB 1.141 39.312 38.460 -0.481 0.000 1.230 30 Y HN 0.004 nan 8.280 nan 0.000 0.469 31 N N 2.453 121.046 118.700 -0.177 0.000 2.558 31 N HA 0.070 4.810 4.740 0.001 0.000 0.233 31 N C -1.273 174.115 175.510 -0.203 0.000 1.038 31 N CA -0.320 52.679 53.050 -0.084 0.000 0.934 31 N CB 0.161 38.710 38.487 0.103 0.000 1.175 31 N HN 0.530 nan 8.380 nan 0.000 0.512 32 Y N 1.426 121.702 120.300 -0.041 0.000 2.889 32 Y HA 0.170 4.721 4.550 0.001 0.000 0.367 32 Y C 0.376 175.904 175.900 -0.621 0.000 1.197 32 Y CA -0.297 57.660 58.100 -0.240 0.000 1.993 32 Y CB -0.238 38.175 38.460 -0.078 0.000 2.112 32 Y HN 0.376 nan 8.280 nan 0.000 0.413 33 M N 1.695 120.804 119.600 -0.818 0.000 2.327 33 M HA 0.442 4.923 4.480 0.001 0.000 0.298 33 M C -1.500 174.184 176.300 -1.026 0.000 1.065 33 M CA -0.776 53.907 55.300 -1.027 0.000 0.916 33 M CB 1.152 32.887 32.600 -1.442 0.000 1.630 33 M HN 0.205 nan 8.290 nan 0.000 0.442 34 H N 2.005 120.838 119.070 -0.396 0.000 2.865 34 H HA 0.534 5.090 4.556 0.001 0.000 0.372 34 H C -1.681 173.465 175.328 -0.305 0.000 1.173 34 H CA -0.454 55.453 56.048 -0.234 0.000 1.147 34 H CB 1.222 30.869 29.762 -0.191 0.000 1.805 34 H HN 0.771 nan 8.280 nan 0.000 0.553 35 W N 0.950 122.281 121.300 0.052 0.000 2.785 35 W HA 0.451 5.111 4.660 0.001 0.000 0.333 35 W C -0.987 175.521 176.519 -0.018 0.000 1.062 35 W CA -0.550 56.856 57.345 0.103 0.000 1.233 35 W CB 1.201 30.727 29.460 0.111 0.000 1.413 35 W HN 0.383 nan 8.180 nan 0.000 0.489 36 Y N 1.471 122.023 120.300 0.420 0.000 2.468 36 Y HA 0.403 4.954 4.550 0.001 0.000 0.342 36 Y C 0.038 176.094 175.900 0.259 0.000 1.021 36 Y CA -1.101 57.169 58.100 0.283 0.000 1.079 36 Y CB 2.333 40.954 38.460 0.269 0.000 1.226 36 Y HN 0.328 nan 8.280 nan 0.000 0.460 37 Q N 2.856 122.791 119.800 0.224 0.000 2.353 37 Q HA 0.440 4.781 4.340 0.001 0.000 0.268 37 Q C -1.705 174.284 176.000 -0.019 0.000 1.045 37 Q CA -0.898 54.841 55.803 -0.106 0.000 0.811 37 Q CB 2.096 30.714 28.738 -0.200 0.000 1.305 37 Q HN 0.786 nan 8.270 nan 0.000 0.447 38 Q N 3.365 123.108 119.800 -0.094 0.000 2.274 38 Q HA 0.374 4.714 4.340 0.001 0.000 0.268 38 Q C -1.606 174.371 176.000 -0.038 0.000 1.015 38 Q CA -0.553 55.253 55.803 0.005 0.000 0.775 38 Q CB 1.632 30.438 28.738 0.115 0.000 1.256 38 Q HN 0.551 nan 8.270 nan 0.000 0.442 39 K N 3.868 124.255 120.400 -0.021 0.000 2.098 39 K HA 0.468 4.789 4.320 0.001 0.000 0.261 39 K C -2.352 174.256 176.600 0.013 0.000 0.987 39 K CA -1.943 54.339 56.287 -0.007 0.000 0.916 39 K CB 0.912 33.412 32.500 0.001 0.000 1.039 39 K HN 0.484 nan 8.250 nan 0.000 0.455 40 P HA -0.123 nan 4.420 nan 0.000 0.261 40 P C 0.453 177.764 177.300 0.019 0.000 1.183 40 P CA 0.871 63.987 63.100 0.027 0.000 0.761 40 P CB 0.334 32.055 31.700 0.036 0.000 0.785 41 G N 1.930 110.739 108.800 0.015 0.000 2.148 41 G HA2 -0.238 3.723 3.960 0.001 0.000 0.254 41 G HA3 -0.238 3.723 3.960 0.001 0.000 0.254 41 G C -0.042 174.861 174.900 0.005 0.000 0.981 41 G CA -0.019 45.086 45.100 0.009 0.000 0.670 41 G HN 0.646 nan 8.290 nan 0.000 0.528 42 Q N -0.141 119.662 119.800 0.005 0.000 2.451 42 Q HA 0.552 4.892 4.340 0.001 0.000 0.281 42 Q C -2.466 173.533 176.000 -0.001 0.000 1.099 42 Q CA -1.981 53.824 55.803 0.004 0.000 0.806 42 Q CB 3.063 31.806 28.738 0.009 0.000 1.419 42 Q HN 0.235 nan 8.270 nan 0.000 0.427 43 P HA 0.255 nan 4.420 nan 0.000 0.276 43 P C -2.629 174.679 177.300 0.013 0.000 1.261 43 P CA -1.377 61.718 63.100 -0.009 0.000 0.800 43 P CB -0.095 31.607 31.700 0.002 0.000 1.066 44 P HA 0.213 nan 4.420 nan 0.000 0.271 44 P C -0.446 176.985 177.300 0.217 0.000 1.233 44 P CA 0.208 63.356 63.100 0.080 0.000 0.789 44 P CB 0.365 32.009 31.700 -0.094 0.000 0.951 45 K N 1.873 122.472 120.400 0.331 0.000 2.565 45 K HA 0.360 4.681 4.320 0.001 0.000 0.249 45 K C -1.204 175.452 176.600 0.093 0.000 0.958 45 K CA -0.918 55.497 56.287 0.213 0.000 0.806 45 K CB 1.060 33.600 32.500 0.066 0.000 1.194 45 K HN 0.250 nan 8.250 nan 0.000 0.434 46 L N 5.260 126.397 121.223 -0.143 0.000 2.490 46 L HA 0.106 4.447 4.340 0.001 0.000 0.274 46 L C 0.005 176.715 176.870 -0.266 0.000 1.201 46 L CA 0.649 55.135 54.840 -0.590 0.000 0.869 46 L CB 0.462 42.227 42.059 -0.489 0.000 1.123 46 L HN 0.893 nan 8.230 nan 0.000 0.484 47 L N 4.744 125.829 121.223 -0.229 0.000 2.515 47 L HA 0.376 4.717 4.340 0.001 0.000 0.202 47 L C 0.020 176.861 176.870 -0.048 0.000 1.056 47 L CA 0.063 54.807 54.840 -0.160 0.000 0.847 47 L CB 0.251 42.204 42.059 -0.177 0.000 1.131 47 L HN 0.466 nan 8.230 nan 0.000 0.484 48 I N -0.544 120.049 120.570 0.039 0.000 2.619 48 I HA 0.251 4.421 4.170 0.001 0.000 0.292 48 I C -1.425 174.792 176.117 0.167 0.000 1.100 48 I CA -0.870 60.480 61.300 0.082 0.000 1.043 48 I CB 2.354 40.448 38.000 0.156 0.000 1.239 48 I HN -0.051 nan 8.210 nan 0.000 0.420 49 Y N 3.898 124.269 120.300 0.119 0.000 2.485 49 Y HA 0.774 5.324 4.550 0.001 0.000 0.345 49 Y C 0.087 176.132 175.900 0.242 0.000 0.998 49 Y CA -1.752 56.494 58.100 0.243 0.000 1.059 49 Y CB 1.149 39.627 38.460 0.031 0.000 1.234 49 Y HN 0.484 nan 8.280 nan 0.000 0.461 50 L N 2.413 123.888 121.223 0.421 0.000 3.597 50 L HA -0.346 3.995 4.340 0.001 0.000 0.440 50 L C 1.175 178.041 176.870 -0.006 0.000 1.277 50 L CA 0.674 55.600 54.840 0.144 0.000 0.852 50 L CB -1.711 40.480 42.059 0.219 0.000 1.708 50 L HN 1.400 nan 8.230 nan 0.000 0.885 51 A N -1.510 121.286 122.820 -0.040 0.000 3.976 51 A HA -0.407 3.914 4.320 0.001 0.000 0.246 51 A C 1.531 179.200 177.584 0.140 0.000 0.591 51 A CA 2.785 54.875 52.037 0.088 0.000 1.143 51 A CB -1.564 17.545 19.000 0.182 0.000 1.238 51 A HN 1.621 nan 8.150 nan 0.000 0.666 52 S N -1.735 113.974 115.700 0.015 0.000 2.820 52 S HA 0.327 4.797 4.470 0.001 0.000 0.265 52 S C -0.152 174.371 174.600 -0.129 0.000 1.043 52 S CA 0.379 58.566 58.200 -0.021 0.000 1.245 52 S CB -0.384 62.813 63.200 -0.005 0.000 1.187 52 S HN 0.643 nan 8.310 nan 0.000 0.673 53 N N 2.032 120.542 118.700 -0.317 0.000 2.455 53 N HA 0.497 5.238 4.740 0.001 0.000 0.280 53 N C -0.894 174.335 175.510 -0.468 0.000 1.055 53 N CA -0.471 52.270 53.050 -0.516 0.000 0.961 53 N CB 1.034 38.895 38.487 -1.042 0.000 1.121 53 N HN 0.270 nan 8.380 nan 0.000 0.476 54 L N 2.051 123.160 121.223 -0.191 0.000 2.453 54 L HA 0.249 4.589 4.340 0.001 0.000 0.272 54 L C 1.042 177.957 176.870 0.075 0.000 1.182 54 L CA -0.346 54.469 54.840 -0.041 0.000 0.858 54 L CB 0.435 42.504 42.059 0.016 0.000 1.120 54 L HN 0.636 nan 8.230 nan 0.000 0.474 55 A N 3.029 125.913 122.820 0.108 0.000 2.251 55 A HA 0.247 4.567 4.320 0.001 0.000 0.278 55 A C 0.335 177.974 177.584 0.092 0.000 1.206 55 A CA -0.301 51.841 52.037 0.174 0.000 0.822 55 A CB 0.438 19.474 19.000 0.059 0.000 1.187 55 A HN 0.613 nan 8.150 nan 0.000 0.504 56 S N -0.794 114.938 115.700 0.053 0.000 2.510 56 S HA 0.425 4.895 4.470 0.001 0.000 0.279 56 S C 1.010 175.620 174.600 0.017 0.000 1.284 56 S CA 0.758 58.977 58.200 0.031 0.000 1.059 56 S CB -0.593 62.614 63.200 0.011 0.000 0.901 56 S HN 2.400 nan 8.310 nan 0.000 0.491 57 G N 3.364 112.178 108.800 0.024 0.000 2.298 57 G HA2 -0.177 3.784 3.960 0.001 0.000 0.287 57 G HA3 -0.177 3.784 3.960 0.001 0.000 0.287 57 G C -0.255 174.657 174.900 0.019 0.000 1.075 57 G CA 0.140 45.253 45.100 0.022 0.000 0.960 57 G HN 0.958 nan 8.290 nan 0.000 0.502 58 V N 0.830 120.761 119.914 0.029 0.000 2.378 58 V HA 0.440 4.561 4.120 0.001 0.000 0.288 58 V C -1.410 174.754 176.094 0.116 0.000 1.016 58 V CA -1.701 60.617 62.300 0.031 0.000 0.840 58 V CB 1.854 33.660 31.823 -0.027 0.000 0.994 58 V HN 0.229 nan 8.190 nan 0.000 0.431 59 P HA 0.110 nan 4.420 nan 0.000 0.268 59 P C 0.680 178.096 177.300 0.194 0.000 1.208 59 P CA -0.059 63.150 63.100 0.183 0.000 0.777 59 P CB 0.733 32.557 31.700 0.205 0.000 0.875 60 A N 3.234 126.108 122.820 0.091 0.000 2.248 60 A HA -0.159 4.161 4.320 0.001 0.000 0.210 60 A C 1.815 179.409 177.584 0.017 0.000 1.174 60 A CA 0.895 52.966 52.037 0.058 0.000 0.750 60 A CB -0.887 18.126 19.000 0.021 0.000 0.780 60 A HN 0.674 nan 8.150 nan 0.000 0.478 61 R N -1.854 118.625 120.500 -0.035 0.000 2.280 61 R HA 0.095 4.436 4.340 0.001 0.000 0.207 61 R C -0.567 175.552 176.300 -0.302 0.000 1.043 61 R CA 0.275 56.257 56.100 -0.196 0.000 1.006 61 R CB -0.381 29.733 30.300 -0.309 0.000 0.885 61 R HN 0.320 nan 8.270 nan 0.000 0.467 62 F N 1.577 121.503 119.950 -0.041 0.000 2.399 62 F HA 0.391 4.918 4.527 0.001 0.000 0.334 62 F C 0.426 176.180 175.800 -0.077 0.000 1.097 62 F CA -0.303 57.656 58.000 -0.068 0.000 1.076 62 F CB 1.832 40.808 39.000 -0.040 0.000 1.162 62 F HN 0.105 nan 8.300 nan 0.000 0.495 63 S N 0.945 116.675 115.700 0.049 0.000 2.565 63 S HA 0.914 5.385 4.470 0.001 0.000 0.269 63 S C -0.876 173.681 174.600 -0.072 0.000 1.153 63 S CA -0.766 57.429 58.200 -0.008 0.000 0.835 63 S CB 1.658 64.845 63.200 -0.023 0.000 1.122 63 S HN 1.002 nan 8.310 nan 0.000 0.462 64 G N 0.210 108.990 108.800 -0.033 0.000 2.619 64 G HA2 0.786 4.747 3.960 0.001 0.000 0.296 64 G HA3 0.786 4.747 3.960 0.001 0.000 0.296 64 G C -0.943 173.999 174.900 0.070 0.000 1.334 64 G CA -0.537 44.563 45.100 0.000 0.000 0.934 64 G HN 1.480 nan 8.290 nan 0.000 0.476 65 S N -1.329 114.456 115.700 0.142 0.000 2.688 65 S HA 0.966 5.437 4.470 0.001 0.000 0.275 65 S C 0.034 174.754 174.600 0.201 0.000 1.175 65 S CA -0.241 58.034 58.200 0.125 0.000 0.818 65 S CB 1.446 64.669 63.200 0.038 0.000 1.157 65 S HN 2.612 nan 8.310 nan 0.000 0.482 66 G N -0.016 108.816 108.800 0.053 0.000 2.541 66 G HA2 0.436 4.397 3.960 0.001 0.000 0.686 66 G HA3 0.436 4.397 3.960 0.001 0.000 0.686 66 G C -0.568 174.186 174.900 -0.243 0.000 1.286 66 G CA 0.010 45.001 45.100 -0.182 0.000 0.894 66 G HN 2.241 nan 8.290 nan 0.000 0.575 67 S N -1.310 114.001 115.700 -0.648 0.000 2.615 67 S HA 0.949 5.420 4.470 0.001 0.000 0.268 67 S C 1.230 175.589 174.600 -0.402 0.000 1.146 67 S CA 0.659 58.671 58.200 -0.313 0.000 0.818 67 S CB 1.177 64.332 63.200 -0.076 0.000 1.111 67 S HN 3.118 nan 8.310 nan 0.000 0.465 68 G N 1.519 110.299 108.800 -0.034 0.000 2.675 68 G HA2 -0.377 3.584 3.960 0.001 0.000 0.312 68 G HA3 -0.377 3.584 3.960 0.001 0.000 0.312 68 G C 1.059 175.987 174.900 0.046 0.000 1.186 68 G CA 1.935 47.036 45.100 0.002 0.000 0.965 68 G HN 2.280 nan 8.290 nan 0.000 0.548 69 T N -2.318 112.190 114.554 -0.077 0.000 3.000 69 T HA 0.346 4.697 4.350 0.001 0.000 0.248 69 T C 0.299 174.956 174.700 -0.072 0.000 1.034 69 T CA 1.244 63.356 62.100 0.019 0.000 1.060 69 T CB 0.412 69.289 68.868 0.015 0.000 0.983 69 T HN 0.466 nan 8.240 nan 0.000 0.482 70 D N 1.130 121.317 120.400 -0.356 0.000 2.303 70 D HA 0.559 5.200 4.640 0.001 0.000 0.236 70 D C -1.186 174.739 176.300 -0.625 0.000 1.068 70 D CA -0.279 53.544 54.000 -0.295 0.000 0.830 70 D CB 1.272 41.982 40.800 -0.151 0.000 1.109 70 D HN 0.283 nan 8.370 nan 0.000 0.496 71 F N 0.101 120.131 119.950 0.133 0.000 2.603 71 F HA 0.524 5.051 4.527 0.001 0.000 0.317 71 F C 0.654 176.656 175.800 0.336 0.000 1.066 71 F CA -0.820 57.314 58.000 0.224 0.000 0.941 71 F CB 2.333 41.483 39.000 0.250 0.000 1.291 71 F HN 0.074 nan 8.300 nan 0.000 0.472 72 T N 0.223 115.066 114.554 0.483 0.000 2.933 72 T HA 0.669 5.020 4.350 0.001 0.000 0.305 72 T C -1.866 172.760 174.700 -0.125 0.000 1.092 72 T CA -0.736 61.501 62.100 0.228 0.000 1.008 72 T CB 1.657 70.560 68.868 0.058 0.000 1.102 72 T HN 0.626 nan 8.240 nan 0.000 0.469 73 L N 2.914 123.730 121.223 -0.678 0.000 2.296 73 L HA 0.665 5.006 4.340 0.001 0.000 0.286 73 L C -0.802 175.772 176.870 -0.493 0.000 1.023 73 L CA -0.383 53.856 54.840 -1.001 0.000 0.812 73 L CB 1.194 42.165 42.059 -1.813 0.000 1.223 73 L HN 0.770 nan 8.230 nan 0.000 0.421 74 N N 5.983 124.489 118.700 -0.323 0.000 2.342 74 N HA 0.542 5.283 4.740 0.001 0.000 0.293 74 N C -1.318 174.063 175.510 -0.214 0.000 1.026 74 N CA -0.305 52.610 53.050 -0.225 0.000 0.857 74 N CB 2.269 40.664 38.487 -0.153 0.000 1.256 74 N HN 0.550 nan 8.380 nan 0.000 0.484 75 I N 1.975 122.395 120.570 -0.249 0.000 2.447 75 I HA 0.265 4.436 4.170 0.001 0.000 0.287 75 I C -0.946 175.064 176.117 -0.178 0.000 1.023 75 I CA -0.573 60.512 61.300 -0.360 0.000 1.083 75 I CB 1.533 39.263 38.000 -0.450 0.000 1.245 75 I HN 0.495 nan 8.210 nan 0.000 0.434 76 H N 7.437 126.320 119.070 -0.311 0.000 3.184 76 H HA 0.367 4.924 4.556 0.001 0.000 0.317 76 H C -2.976 172.238 175.328 -0.190 0.000 1.065 76 H CA -0.999 54.922 56.048 -0.211 0.000 1.462 76 H CB 2.145 31.813 29.762 -0.157 0.000 2.037 76 H HN 0.279 nan 8.280 nan 0.000 0.431 77 P HA 0.206 nan 4.420 nan 0.000 0.284 77 P C -0.511 176.662 177.300 -0.213 0.000 1.253 77 P CA -0.534 62.358 63.100 -0.346 0.000 0.800 77 P CB 1.911 33.405 31.700 -0.344 0.000 0.961 78 V N 3.269 123.105 119.914 -0.130 0.000 2.585 78 V HA 0.037 4.158 4.120 0.001 0.000 0.296 78 V C 0.917 176.951 176.094 -0.100 0.000 1.035 78 V CA 0.551 62.776 62.300 -0.125 0.000 1.084 78 V CB -0.270 31.508 31.823 -0.075 0.000 0.953 78 V HN 0.587 nan 8.190 nan 0.000 0.483 79 E N 2.668 122.820 120.200 -0.081 0.000 2.320 79 E HA 0.348 4.698 4.350 0.001 0.000 0.264 79 E C 0.269 176.858 176.600 -0.018 0.000 0.923 79 E CA -0.741 55.628 56.400 -0.051 0.000 0.796 79 E CB 1.769 31.442 29.700 -0.044 0.000 1.262 79 E HN 0.653 nan 8.360 nan 0.000 0.428 80 E N 1.068 121.253 120.200 -0.025 0.000 2.097 80 E HA -0.271 4.079 4.350 0.001 0.000 0.196 80 E C 1.491 178.098 176.600 0.011 0.000 1.000 80 E CA 1.748 58.134 56.400 -0.023 0.000 0.804 80 E CB -0.124 29.550 29.700 -0.042 0.000 0.740 80 E HN 0.588 nan 8.360 nan 0.000 0.454 81 E N 0.756 120.972 120.200 0.027 0.000 2.463 81 E HA -0.183 4.167 4.350 0.001 0.000 0.201 81 E C 0.413 177.081 176.600 0.114 0.000 1.045 81 E CA 0.969 57.403 56.400 0.057 0.000 0.872 81 E CB -0.017 29.719 29.700 0.060 0.000 0.797 81 E HN 0.202 nan 8.360 nan 0.000 0.538 82 D N 1.279 121.759 120.400 0.134 0.000 2.339 82 D HA 0.106 4.747 4.640 0.001 0.000 0.217 82 D C 0.149 176.605 176.300 0.260 0.000 1.050 82 D CA 0.317 54.467 54.000 0.249 0.000 0.856 82 D CB 0.351 41.276 40.800 0.207 0.000 0.922 82 D HN 0.272 nan 8.370 nan 0.000 0.518 83 A N 0.946 123.856 122.820 0.150 0.000 2.505 83 A HA 0.481 4.801 4.320 0.001 0.000 0.271 83 A C 0.471 178.133 177.584 0.129 0.000 1.112 83 A CA 0.400 52.519 52.037 0.136 0.000 0.781 83 A CB -0.068 18.972 19.000 0.066 0.000 1.059 83 A HN 0.219 nan 8.150 nan 0.000 0.508 84 A N 2.357 125.272 122.820 0.159 0.000 2.410 84 A HA 0.741 5.061 4.320 0.001 0.000 0.300 84 A C -0.314 177.241 177.584 -0.048 0.000 1.077 84 A CA -0.362 51.669 52.037 -0.010 0.000 0.610 84 A CB 0.204 19.091 19.000 -0.189 0.000 1.371 84 A HN 0.884 nan 8.150 nan 0.000 0.510 85 T N 0.900 115.331 114.554 -0.205 0.000 2.824 85 T HA 0.651 5.001 4.350 0.001 0.000 0.280 85 T C -1.487 172.966 174.700 -0.411 0.000 0.995 85 T CA 0.225 62.216 62.100 -0.181 0.000 1.009 85 T CB 0.454 69.239 68.868 -0.138 0.000 0.955 85 T HN 0.363 nan 8.240 nan 0.000 0.452 86 Y N 1.570 121.810 120.300 -0.101 0.000 2.364 86 Y HA 0.563 5.114 4.550 0.001 0.000 0.340 86 Y C -0.589 175.305 175.900 -0.011 0.000 0.975 86 Y CA -1.156 56.989 58.100 0.074 0.000 1.089 86 Y CB 1.136 39.703 38.460 0.178 0.000 1.192 86 Y HN 0.583 nan 8.280 nan 0.000 0.454 87 Y N 1.491 122.063 120.300 0.452 0.000 2.409 87 Y HA 0.552 5.103 4.550 0.001 0.000 0.343 87 Y C 0.102 176.212 175.900 0.349 0.000 0.973 87 Y CA -1.408 56.916 58.100 0.372 0.000 1.064 87 Y CB 1.365 39.995 38.460 0.283 0.000 1.207 87 Y HN 0.733 nan 8.280 nan 0.000 0.452 88 c N 2.348 121.058 118.600 0.184 0.000 2.382 88 c HA 0.884 5.454 4.570 0.001 0.000 0.363 88 c C -0.525 173.516 174.090 -0.081 0.000 1.213 88 c CA -1.048 55.048 56.329 -0.389 0.000 2.363 88 c CB 0.580 42.511 42.510 -0.965 0.000 2.397 88 c HN 0.822 nan 8.230 nan 0.000 0.573 89 L N 1.903 122.988 121.223 -0.230 0.000 2.470 89 L HA 0.566 4.906 4.340 0.001 0.000 0.268 89 L C -1.018 175.681 176.870 -0.285 0.000 0.964 89 L CA -0.425 54.243 54.840 -0.287 0.000 0.839 89 L CB 1.486 43.312 42.059 -0.389 0.000 1.276 89 L HN 0.873 nan 8.230 nan 0.000 0.403 90 Y N 4.960 125.055 120.300 -0.341 0.000 2.352 90 Y HA 0.830 5.381 4.550 0.001 0.000 0.326 90 Y C -0.228 175.552 175.900 -0.200 0.000 1.166 90 Y CA 0.527 58.473 58.100 -0.257 0.000 1.182 90 Y CB 1.481 39.835 38.460 -0.176 0.000 1.216 90 Y HN 0.971 nan 8.280 nan 0.000 0.474 91 S N 4.851 119.749 115.700 -1.336 0.000 2.744 91 S HA 0.418 4.889 4.470 0.001 0.000 0.284 91 S C -1.660 172.496 174.600 -0.739 0.000 0.979 91 S CA -1.248 56.355 58.200 -0.995 0.000 0.870 91 S CB 0.653 63.535 63.200 -0.529 0.000 1.094 91 S HN 0.936 nan 8.310 nan 0.000 0.458 92 R N 0.769 120.871 120.500 -0.664 0.000 2.740 92 R HA 0.509 4.849 4.340 0.001 0.000 0.223 92 R C 1.284 177.421 176.300 -0.271 0.000 1.362 92 R CA -0.632 55.034 56.100 -0.723 0.000 1.069 92 R CB 0.104 29.988 30.300 -0.693 0.000 1.739 92 R HN 0.851 nan 8.270 nan 0.000 0.533 93 E N 0.012 120.113 120.200 -0.164 0.000 2.114 93 E HA -0.203 4.148 4.350 0.001 0.000 0.199 93 E C 0.377 176.779 176.600 -0.331 0.000 1.008 93 E CA 1.778 58.062 56.400 -0.194 0.000 0.810 93 E CB 0.075 29.696 29.700 -0.130 0.000 0.739 93 E HN 0.198 nan 8.360 nan 0.000 0.456 94 F N -1.076 118.830 119.950 -0.073 0.000 3.103 94 F HA 0.275 4.802 4.527 0.001 0.000 0.165 94 F C -1.809 173.985 175.800 -0.009 0.000 1.556 94 F CA -1.458 56.522 58.000 -0.033 0.000 0.907 94 F CB -1.102 37.867 39.000 -0.052 0.000 1.988 94 F HN -0.249 nan 8.300 nan 0.000 0.364 95 P HA -0.108 nan 4.420 nan 0.000 0.271 95 P C -1.340 176.148 177.300 0.313 0.000 1.228 95 P CA 0.293 63.466 63.100 0.122 0.000 0.797 95 P CB 0.295 32.068 31.700 0.123 0.000 0.914 96 W N -0.692 120.581 121.300 -0.045 0.000 2.864 96 W HA 0.541 5.202 4.660 0.001 0.000 0.343 96 W C -0.591 175.887 176.519 -0.068 0.000 1.109 96 W CA -0.440 56.825 57.345 -0.132 0.000 1.192 96 W CB 1.103 30.406 29.460 -0.262 0.000 1.426 96 W HN 0.241 nan 8.180 nan 0.000 0.529 97 T N 0.116 114.738 114.554 0.113 0.000 3.050 97 T HA 0.582 4.932 4.350 0.001 0.000 0.310 97 T C -0.997 173.676 174.700 -0.045 0.000 0.978 97 T CA -0.518 61.639 62.100 0.095 0.000 1.013 97 T CB 0.196 69.145 68.868 0.135 0.000 1.000 97 T HN 0.015 nan 8.240 nan 0.000 0.447 98 F N 1.973 121.981 119.950 0.096 0.000 2.370 98 F HA 0.687 5.215 4.527 0.001 0.000 0.324 98 F C 1.439 177.292 175.800 0.088 0.000 1.116 98 F CA 0.148 58.183 58.000 0.059 0.000 1.123 98 F CB 1.078 40.085 39.000 0.011 0.000 1.238 98 F HN 0.923 nan 8.300 nan 0.000 0.536 99 G N 0.081 109.092 108.800 0.351 0.000 2.502 99 G HA2 0.410 4.370 3.960 0.001 0.000 0.305 99 G HA3 0.410 4.370 3.960 0.001 0.000 0.305 99 G C 0.926 176.027 174.900 0.336 0.000 1.190 99 G CA -0.339 44.911 45.100 0.251 0.000 0.933 99 G HN 0.892 nan 8.290 nan 0.000 0.503 100 G N -1.260 107.682 108.800 0.238 0.000 2.471 100 G HA2 0.429 4.389 3.960 0.001 0.000 0.219 100 G HA3 0.429 4.389 3.960 0.001 0.000 0.219 100 G C 1.017 176.051 174.900 0.224 0.000 1.125 100 G CA 1.088 46.325 45.100 0.229 0.000 0.775 100 G HN 2.012 nan 8.290 nan 0.000 0.548 101 G N -2.490 106.378 108.800 0.114 0.000 2.570 101 G HA2 0.273 4.234 3.960 0.001 0.000 0.686 101 G HA3 0.273 4.234 3.960 0.001 0.000 0.686 101 G C -0.690 174.146 174.900 -0.106 0.000 1.257 101 G CA -0.347 44.574 45.100 -0.298 0.000 0.846 101 G HN 0.722 nan 8.290 nan 0.000 0.627 102 T N 1.836 116.320 114.554 -0.117 0.000 3.050 102 T HA 0.457 4.808 4.350 0.001 0.000 0.310 102 T C -0.017 174.726 174.700 0.073 0.000 0.978 102 T CA -0.793 61.331 62.100 0.040 0.000 1.013 102 T CB 1.218 70.165 68.868 0.131 0.000 1.000 102 T HN 0.678 nan 8.240 nan 0.000 0.447 103 K N 2.207 122.643 120.400 0.060 0.000 2.298 103 K HA 0.500 4.821 4.320 0.001 0.000 0.280 103 K C -0.623 176.064 176.600 0.145 0.000 1.032 103 K CA -0.778 55.565 56.287 0.094 0.000 0.958 103 K CB 0.956 33.501 32.500 0.075 0.000 0.978 103 K HN 0.274 nan 8.250 nan 0.000 0.472 104 L N 2.629 123.974 121.223 0.203 0.000 2.343 104 L HA 0.255 4.596 4.340 0.001 0.000 0.278 104 L C -0.703 176.270 176.870 0.171 0.000 0.996 104 L CA -0.149 54.805 54.840 0.191 0.000 0.831 104 L CB 1.486 43.702 42.059 0.260 0.000 1.232 104 L HN 0.695 nan 8.230 nan 0.000 0.413 105 E N 5.234 125.523 120.200 0.148 0.000 2.191 105 E HA 0.445 4.796 4.350 0.001 0.000 0.274 105 E C -1.168 175.513 176.600 0.136 0.000 0.948 105 E CA -0.888 55.614 56.400 0.170 0.000 0.802 105 E CB 1.296 31.129 29.700 0.221 0.000 1.137 105 E HN 0.549 nan 8.360 nan 0.000 0.397 106 I N 3.562 124.197 120.570 0.109 0.000 2.342 106 I HA 0.225 4.396 4.170 0.001 0.000 0.291 106 I C 0.138 176.255 176.117 0.000 0.000 1.010 106 I CA -0.467 60.851 61.300 0.031 0.000 1.308 106 I CB 0.805 38.789 38.000 -0.026 0.000 1.400 106 I HN 0.538 nan 8.210 nan 0.000 0.488 107 K N 7.118 127.500 120.400 -0.031 0.000 2.172 107 K HA 0.604 4.925 4.320 0.001 0.000 0.276 107 K C -0.069 176.339 176.600 -0.320 0.000 1.013 107 K CA -0.585 55.642 56.287 -0.099 0.000 0.913 107 K CB 1.613 34.143 32.500 0.051 0.000 1.055 107 K HN 0.635 nan 8.250 nan 0.000 0.461 108 R N -0.752 119.327 120.500 -0.703 0.000 2.885 108 R HA 0.390 4.731 4.340 0.001 0.000 0.260 108 R C -0.784 175.347 176.300 -0.282 0.000 1.107 108 R CA -1.074 54.742 56.100 -0.473 0.000 0.978 108 R CB 0.346 30.342 30.300 -0.507 0.000 1.227 108 R HN 0.552 nan 8.270 nan 0.000 0.473 109 T N -0.802 113.684 114.554 -0.113 0.000 2.930 109 T HA 0.205 4.555 4.350 0.001 0.000 0.306 109 T C 0.709 175.482 174.700 0.123 0.000 1.045 109 T CA -0.776 61.336 62.100 0.020 0.000 1.134 109 T CB 0.782 69.662 68.868 0.019 0.000 0.961 109 T HN 0.325 nan 8.240 nan 0.000 0.545 110 V N 2.369 122.411 119.914 0.214 0.000 2.752 110 V HA 0.374 4.495 4.120 0.001 0.000 0.306 110 V C 0.818 177.067 176.094 0.258 0.000 1.099 110 V CA 0.566 63.053 62.300 0.312 0.000 1.240 110 V CB -0.481 31.481 31.823 0.231 0.000 0.887 110 V HN 1.288 nan 8.190 nan 0.000 0.499 111 A N 4.445 127.462 122.820 0.329 0.000 2.398 111 A HA 0.844 5.164 4.320 0.001 0.000 0.301 111 A C -0.154 177.520 177.584 0.149 0.000 1.041 111 A CA -0.164 51.999 52.037 0.211 0.000 0.711 111 A CB 1.501 20.613 19.000 0.187 0.000 1.240 111 A HN 1.385 nan 8.150 nan 0.000 0.420 112 A N 3.734 126.589 122.820 0.057 0.000 2.340 112 A HA 0.767 5.088 4.320 0.001 0.000 0.268 112 A C -2.245 175.293 177.584 -0.078 0.000 1.100 112 A CA -1.361 50.629 52.037 -0.078 0.000 0.803 112 A CB -0.164 18.823 19.000 -0.022 0.000 1.043 112 A HN 0.617 nan 8.150 nan 0.000 0.488 113 P HA 0.255 nan 4.420 nan 0.000 0.277 113 P C -0.585 176.680 177.300 -0.058 0.000 1.240 113 P CA -0.252 62.832 63.100 -0.027 0.000 0.798 113 P CB 1.145 32.737 31.700 -0.181 0.000 0.979 114 S N 0.521 116.222 115.700 0.001 0.000 2.480 114 S HA 0.365 4.836 4.470 0.001 0.000 0.286 114 S C 0.073 174.474 174.600 -0.332 0.000 1.180 114 S CA -0.579 57.515 58.200 -0.177 0.000 1.075 114 S CB 0.653 63.831 63.200 -0.036 0.000 0.996 114 S HN 0.201 nan 8.310 nan 0.000 0.487 115 V N 4.519 124.095 119.914 -0.562 0.000 2.435 115 V HA 0.636 4.757 4.120 0.001 0.000 0.290 115 V C -0.874 174.783 176.094 -0.729 0.000 1.030 115 V CA -0.545 61.487 62.300 -0.448 0.000 0.881 115 V CB 0.652 32.318 31.823 -0.263 0.000 0.983 115 V HN 0.764 nan 8.190 nan 0.000 0.445 116 F N 3.904 123.819 119.950 -0.059 0.000 2.629 116 F HA 0.743 5.271 4.527 0.001 0.000 0.316 116 F C -0.290 175.394 175.800 -0.192 0.000 1.081 116 F CA -0.872 57.032 58.000 -0.161 0.000 0.954 116 F CB 1.982 40.859 39.000 -0.206 0.000 1.337 116 F HN 0.322 nan 8.300 nan 0.000 0.474 117 I N 1.032 121.512 120.570 -0.150 0.000 2.769 117 I HA 0.579 4.750 4.170 0.001 0.000 0.298 117 I C -1.958 173.949 176.117 -0.350 0.000 1.128 117 I CA -0.740 60.528 61.300 -0.054 0.000 1.031 117 I CB 2.027 40.129 38.000 0.170 0.000 1.235 117 I HN 0.476 nan 8.210 nan 0.000 0.423 118 F N 7.473 127.521 119.950 0.162 0.000 2.499 118 F HA 0.527 5.054 4.527 0.001 0.000 0.333 118 F C -2.212 173.508 175.800 -0.133 0.000 1.138 118 F CA -1.951 56.043 58.000 -0.009 0.000 0.945 118 F CB 1.557 40.566 39.000 0.015 0.000 1.181 118 F HN 0.194 nan 8.300 nan 0.000 0.435 119 P HA 0.258 nan 4.420 nan 0.000 0.276 119 P C -2.718 174.456 177.300 -0.211 0.000 1.244 119 P CA -1.614 61.127 63.100 -0.599 0.000 0.801 119 P CB 0.494 31.474 31.700 -1.201 0.000 1.006 120 P HA 0.016 nan 4.420 nan 0.000 0.268 120 P C 0.222 177.427 177.300 -0.159 0.000 1.208 120 P CA 0.293 63.255 63.100 -0.230 0.000 0.777 120 P CB 0.131 31.562 31.700 -0.447 0.000 0.875 121 S N 0.631 116.257 115.700 -0.123 0.000 2.601 121 S HA 0.160 4.631 4.470 0.001 0.000 0.271 121 S C 0.792 175.347 174.600 -0.074 0.000 1.305 121 S CA -0.471 57.679 58.200 -0.083 0.000 1.022 121 S CB 0.629 63.785 63.200 -0.073 0.000 0.940 121 S HN 0.345 nan 8.310 nan 0.000 0.525 122 D N 1.464 121.837 120.400 -0.045 0.000 2.123 122 D HA -0.174 4.467 4.640 0.001 0.000 0.196 122 D C 2.012 178.293 176.300 -0.032 0.000 0.992 122 D CA 1.908 55.891 54.000 -0.028 0.000 0.833 122 D CB -0.252 40.541 40.800 -0.012 0.000 0.954 122 D HN 0.959 nan 8.370 nan 0.000 0.455 123 E N 0.923 121.101 120.200 -0.036 0.000 2.150 123 E HA -0.227 4.124 4.350 0.001 0.000 0.193 123 E C 2.053 178.628 176.600 -0.042 0.000 0.985 123 E CA 0.829 57.209 56.400 -0.033 0.000 0.814 123 E CB -0.325 29.356 29.700 -0.032 0.000 0.752 123 E HN 0.300 nan 8.360 nan 0.000 0.466 124 Q N 1.148 120.913 119.800 -0.059 0.000 2.049 124 Q HA -0.102 4.239 4.340 0.001 0.000 0.198 124 Q C 2.449 178.407 176.000 -0.070 0.000 0.971 124 Q CA 0.968 56.730 55.803 -0.069 0.000 0.833 124 Q CB -0.078 28.605 28.738 -0.092 0.000 0.896 124 Q HN 0.384 nan 8.270 nan 0.000 0.434 125 L N 1.419 122.592 121.223 -0.084 0.000 2.081 125 L HA -0.241 4.100 4.340 0.001 0.000 0.212 125 L C 2.807 179.660 176.870 -0.028 0.000 1.080 125 L CA 1.480 56.278 54.840 -0.070 0.000 0.754 125 L CB -0.637 41.388 42.059 -0.056 0.000 0.893 125 L HN 0.282 nan 8.230 nan 0.000 0.433 126 K N 0.518 120.904 120.400 -0.024 0.000 2.280 126 K HA -0.163 4.158 4.320 0.001 0.000 0.202 126 K C 1.885 178.477 176.600 -0.013 0.000 1.047 126 K CA 1.806 58.086 56.287 -0.012 0.000 0.942 126 K CB -0.079 32.414 32.500 -0.012 0.000 0.739 126 K HN 0.409 nan 8.250 nan 0.000 0.457 127 S N -1.447 114.240 115.700 -0.022 0.000 2.605 127 S HA 0.214 4.685 4.470 0.001 0.000 0.217 127 S C 1.151 175.741 174.600 -0.018 0.000 0.958 127 S CA 0.501 58.689 58.200 -0.020 0.000 0.919 127 S CB 0.208 63.393 63.200 -0.025 0.000 0.780 127 S HN 0.487 nan 8.310 nan 0.000 0.507 128 G N -0.165 108.625 108.800 -0.016 0.000 2.195 128 G HA2 -0.174 3.787 3.960 0.001 0.000 0.224 128 G HA3 -0.174 3.787 3.960 0.001 0.000 0.224 128 G C 0.152 175.043 174.900 -0.016 0.000 0.990 128 G CA 0.079 45.174 45.100 -0.009 0.000 0.639 128 G HN 0.691 nan 8.290 nan 0.000 0.514 129 T N -0.018 114.512 114.554 -0.039 0.000 2.907 129 T HA 0.830 5.181 4.350 0.001 0.000 0.290 129 T C -0.416 174.214 174.700 -0.116 0.000 1.066 129 T CA 0.267 62.333 62.100 -0.057 0.000 1.012 129 T CB 2.129 70.965 68.868 -0.053 0.000 1.184 129 T HN 1.558 nan 8.240 nan 0.000 0.522 130 A N 1.246 123.972 122.820 -0.156 0.000 2.385 130 A HA 0.703 5.024 4.320 0.001 0.000 0.290 130 A C -0.516 176.916 177.584 -0.253 0.000 1.094 130 A CA -0.640 51.212 52.037 -0.308 0.000 0.729 130 A CB 1.174 19.837 19.000 -0.561 0.000 1.194 130 A HN 0.588 nan 8.150 nan 0.000 0.442 131 S N 0.904 116.468 115.700 -0.227 0.000 2.454 131 S HA 0.623 5.093 4.470 0.001 0.000 0.306 131 S C -0.415 174.092 174.600 -0.155 0.000 1.100 131 S CA -0.458 57.641 58.200 -0.170 0.000 1.087 131 S CB 1.462 64.596 63.200 -0.111 0.000 1.019 131 S HN 0.653 nan 8.310 nan 0.000 0.480 132 V N 4.083 123.902 119.914 -0.158 0.000 2.409 132 V HA 0.491 4.612 4.120 0.001 0.000 0.291 132 V C -0.353 175.801 176.094 0.101 0.000 1.020 132 V CA -0.655 61.636 62.300 -0.016 0.000 0.848 132 V CB 1.616 33.418 31.823 -0.034 0.000 0.990 132 V HN 0.655 nan 8.190 nan 0.000 0.430 133 V N 3.763 123.898 119.914 0.368 0.000 2.483 133 V HA 0.466 4.587 4.120 0.001 0.000 0.295 133 V C -0.174 176.340 176.094 0.700 0.000 1.035 133 V CA -0.489 62.114 62.300 0.505 0.000 0.896 133 V CB 1.846 33.868 31.823 0.333 0.000 0.986 133 V HN 0.996 nan 8.190 nan 0.000 0.447 134 c N 6.724 125.711 118.600 0.645 0.000 2.369 134 c HA 0.794 5.365 4.570 0.001 0.000 0.322 134 c C -0.683 173.590 174.090 0.305 0.000 1.258 134 c CA -0.621 55.914 56.329 0.344 0.000 1.487 134 c CB 0.501 42.958 42.510 -0.088 0.000 2.165 134 c HN 0.837 nan 8.230 nan 0.000 0.483 135 L N 6.843 128.262 121.223 0.325 0.000 2.313 135 L HA 0.795 5.135 4.340 0.001 0.000 0.283 135 L C -1.346 175.720 176.870 0.328 0.000 1.013 135 L CA -0.161 54.894 54.840 0.357 0.000 0.816 135 L CB 1.346 43.679 42.059 0.456 0.000 1.236 135 L HN 0.583 nan 8.230 nan 0.000 0.419 136 L N 5.604 126.999 121.223 0.288 0.000 2.294 136 L HA 0.496 4.837 4.340 0.001 0.000 0.283 136 L C -0.045 177.091 176.870 0.443 0.000 1.015 136 L CA 0.136 55.135 54.840 0.264 0.000 0.831 136 L CB 1.043 43.174 42.059 0.120 0.000 1.217 136 L HN 0.680 nan 8.230 nan 0.000 0.420 137 N N 3.003 121.953 118.700 0.416 0.000 2.421 137 N HA 0.290 5.031 4.740 0.001 0.000 0.285 137 N C -0.662 175.026 175.510 0.297 0.000 1.027 137 N CA -0.552 52.716 53.050 0.362 0.000 0.918 137 N CB 0.702 39.431 38.487 0.404 0.000 1.152 137 N HN 0.647 nan 8.380 nan 0.000 0.485 138 N N 2.007 120.795 118.700 0.147 0.000 2.586 138 N HA -0.236 4.505 4.740 0.001 0.000 0.282 138 N C -1.457 174.121 175.510 0.114 0.000 1.171 138 N CA 0.444 53.522 53.050 0.047 0.000 0.733 138 N CB -1.080 37.447 38.487 0.068 0.000 0.910 138 N HN 0.356 nan 8.380 nan 0.000 0.548 139 F N -0.691 119.319 119.950 0.099 0.000 2.620 139 F HA 0.828 5.356 4.527 0.001 0.000 0.320 139 F C -0.838 175.134 175.800 0.288 0.000 1.069 139 F CA -1.331 56.707 58.000 0.065 0.000 0.953 139 F CB 1.324 40.208 39.000 -0.194 0.000 1.322 139 F HN 0.043 nan 8.300 nan 0.000 0.479 140 Y N 2.120 122.703 120.300 0.473 0.000 2.482 140 Y HA 0.550 5.101 4.550 0.002 0.000 0.334 140 Y C -2.926 173.319 175.900 0.574 0.000 1.091 140 Y CA -2.166 56.225 58.100 0.485 0.000 1.027 140 Y CB 2.702 41.309 38.460 0.246 0.000 1.306 140 Y HN 0.523 nan 8.280 nan 0.000 0.446 141 P HA 0.179 nan 4.420 nan 0.000 0.279 141 P C 0.116 177.373 177.300 -0.072 0.000 1.282 141 P CA -0.101 62.532 63.100 -0.780 0.000 0.788 141 P CB 1.243 32.596 31.700 -0.579 0.000 1.139 142 R N -0.353 119.968 120.500 -0.299 0.000 2.096 142 R HA -0.111 4.229 4.340 0.001 0.000 0.235 142 R C 0.109 176.401 176.300 -0.013 0.000 1.127 142 R CA 1.105 56.995 56.100 -0.351 0.000 0.968 142 R CB -0.462 29.308 30.300 -0.883 0.000 0.861 142 R HN 0.474 nan 8.270 nan 0.000 0.440 143 E N 0.325 120.462 120.200 -0.104 0.000 2.694 143 E HA 0.068 4.418 4.350 0.001 0.000 0.250 143 E C -0.954 175.599 176.600 -0.078 0.000 0.963 143 E CA 0.826 57.167 56.400 -0.099 0.000 0.949 143 E CB 0.936 30.547 29.700 -0.148 0.000 0.911 143 E HN 0.386 nan 8.360 nan 0.000 0.500 144 A N 3.584 126.366 122.820 -0.063 0.000 2.589 144 A HA 0.616 4.936 4.320 0.001 0.000 0.296 144 A C -1.123 176.409 177.584 -0.087 0.000 1.062 144 A CA -0.891 51.082 52.037 -0.107 0.000 0.686 144 A CB 1.556 20.417 19.000 -0.231 0.000 1.282 144 A HN 0.401 nan 8.150 nan 0.000 0.404 145 K N 1.628 121.968 120.400 -0.100 0.000 2.426 145 K HA 0.680 5.001 4.320 0.001 0.000 0.254 145 K C -1.842 174.699 176.600 -0.098 0.000 0.936 145 K CA -0.413 55.828 56.287 -0.077 0.000 0.801 145 K CB 1.850 34.309 32.500 -0.068 0.000 1.139 145 K HN 0.500 nan 8.250 nan 0.000 0.424 146 V N 4.422 124.285 119.914 -0.084 0.000 2.487 146 V HA 0.346 4.466 4.120 0.001 0.000 0.298 146 V C -0.858 175.162 176.094 -0.124 0.000 1.028 146 V CA -0.768 61.447 62.300 -0.142 0.000 0.860 146 V CB 1.645 33.382 31.823 -0.143 0.000 0.991 146 V HN 0.802 nan 8.190 nan 0.000 0.427 147 Q N 3.252 122.943 119.800 -0.182 0.000 2.330 147 Q HA 0.442 4.782 4.340 0.001 0.000 0.269 147 Q C -1.598 174.311 176.000 -0.152 0.000 1.022 147 Q CA -0.471 55.276 55.803 -0.093 0.000 0.796 147 Q CB 2.745 31.452 28.738 -0.052 0.000 1.271 147 Q HN 0.715 nan 8.270 nan 0.000 0.450 148 W N 2.149 123.456 121.300 0.012 0.000 2.438 148 W HA 0.421 5.081 4.660 0.001 0.000 0.324 148 W C -0.029 176.477 176.519 -0.022 0.000 1.119 148 W CA -0.381 56.975 57.345 0.019 0.000 1.221 148 W CB 1.200 30.691 29.460 0.051 0.000 1.253 148 W HN 0.223 nan 8.180 nan 0.000 0.555 149 K N 2.370 122.896 120.400 0.210 0.000 2.541 149 K HA 0.495 4.816 4.320 0.001 0.000 0.250 149 K C -1.444 175.121 176.600 -0.058 0.000 0.950 149 K CA -0.911 55.400 56.287 0.040 0.000 0.805 149 K CB 2.274 34.763 32.500 -0.018 0.000 1.166 149 K HN 0.129 nan 8.250 nan 0.000 0.430 150 V N 3.272 123.070 119.914 -0.193 0.000 2.347 150 V HA 0.110 4.231 4.120 0.001 0.000 0.280 150 V C -0.129 175.712 176.094 -0.421 0.000 1.021 150 V CA -0.573 61.443 62.300 -0.473 0.000 0.847 150 V CB 1.111 32.566 31.823 -0.614 0.000 0.990 150 V HN 0.859 nan 8.190 nan 0.000 0.444 151 D N 4.098 124.272 120.400 -0.378 0.000 2.689 151 D HA -0.256 4.384 4.640 0.001 0.000 0.237 151 D C 0.949 177.151 176.300 -0.164 0.000 1.148 151 D CA 1.315 55.179 54.000 -0.228 0.000 0.656 151 D CB -1.050 39.644 40.800 -0.177 0.000 1.050 151 D HN 1.043 nan 8.370 nan 0.000 0.426 152 N N -1.908 116.704 118.700 -0.146 0.000 2.708 152 N HA -0.306 4.435 4.740 0.001 0.000 0.249 152 N C -0.523 174.935 175.510 -0.087 0.000 1.097 152 N CA 0.698 53.690 53.050 -0.097 0.000 0.710 152 N CB -0.483 37.960 38.487 -0.073 0.000 1.032 152 N HN 0.450 nan 8.380 nan 0.000 0.551 153 A N 1.127 123.880 122.820 -0.111 0.000 2.285 153 A HA 0.503 4.824 4.320 0.001 0.000 0.310 153 A C 0.036 177.584 177.584 -0.060 0.000 1.266 153 A CA -0.528 51.456 52.037 -0.089 0.000 0.832 153 A CB 0.993 19.921 19.000 -0.120 0.000 1.163 153 A HN 0.359 nan 8.150 nan 0.000 0.499 154 L N 1.898 123.106 121.223 -0.026 0.000 2.628 154 L HA 0.102 4.442 4.340 0.001 0.000 0.274 154 L C 0.465 177.347 176.870 0.020 0.000 1.209 154 L CA 0.979 55.825 54.840 0.009 0.000 0.930 154 L CB -0.078 41.987 42.059 0.009 0.000 1.183 154 L HN 0.777 nan 8.230 nan 0.000 0.492 155 Q N 2.580 122.418 119.800 0.062 0.000 2.318 155 Q HA 0.694 5.035 4.340 0.001 0.000 0.222 155 Q C -0.845 175.196 176.000 0.069 0.000 1.003 155 Q CA -0.085 55.753 55.803 0.058 0.000 0.936 155 Q CB 1.365 30.154 28.738 0.084 0.000 1.204 155 Q HN 0.851 nan 8.270 nan 0.000 0.524 156 S N -0.798 114.931 115.700 0.048 0.000 2.542 156 S HA 0.532 5.002 4.470 0.001 0.000 0.276 156 S C -0.193 174.429 174.600 0.035 0.000 1.148 156 S CA -0.289 57.940 58.200 0.048 0.000 0.886 156 S CB 1.640 64.861 63.200 0.035 0.000 1.109 156 S HN 0.955 nan 8.310 nan 0.000 0.458 157 G N 2.227 111.050 108.800 0.038 0.000 2.196 157 G HA2 -0.286 3.675 3.960 0.001 0.000 0.268 157 G HA3 -0.286 3.675 3.960 0.001 0.000 0.268 157 G C 0.049 174.961 174.900 0.019 0.000 0.975 157 G CA 0.675 45.792 45.100 0.028 0.000 0.648 157 G HN 0.977 nan 8.290 nan 0.000 0.538 158 N N -0.480 118.228 118.700 0.013 0.000 2.497 158 N HA 0.413 5.154 4.740 0.001 0.000 0.284 158 N C -0.145 175.335 175.510 -0.051 0.000 1.459 158 N CA 0.570 53.611 53.050 -0.015 0.000 0.899 158 N CB 0.248 38.723 38.487 -0.019 0.000 1.316 158 N HN 1.047 nan 8.380 nan 0.000 0.500 159 S N -1.088 114.608 115.700 -0.007 0.000 2.550 159 S HA 0.594 5.065 4.470 0.001 0.000 0.270 159 S C -1.305 173.337 174.600 0.068 0.000 1.145 159 S CA -0.694 57.506 58.200 0.001 0.000 0.852 159 S CB 2.506 65.746 63.200 0.066 0.000 1.119 159 S HN 0.169 nan 8.310 nan 0.000 0.465 160 Q N 0.400 120.255 119.800 0.090 0.000 2.456 160 Q HA 0.614 4.954 4.340 0.001 0.000 0.284 160 Q C -1.557 174.525 176.000 0.136 0.000 1.061 160 Q CA -0.843 55.017 55.803 0.096 0.000 0.799 160 Q CB 2.773 31.547 28.738 0.060 0.000 1.445 160 Q HN 0.893 nan 8.270 nan 0.000 0.411 161 E N -0.606 119.666 120.200 0.120 0.000 2.413 161 E HA 0.734 5.085 4.350 0.001 0.000 0.277 161 E C -1.447 175.216 176.600 0.105 0.000 0.958 161 E CA -0.944 55.536 56.400 0.134 0.000 0.779 161 E CB 2.025 31.814 29.700 0.147 0.000 1.278 161 E HN 0.501 nan 8.360 nan 0.000 0.456 162 S N 0.171 115.938 115.700 0.111 0.000 2.540 162 S HA 0.615 5.085 4.470 0.001 0.000 0.275 162 S C -0.862 173.807 174.600 0.115 0.000 1.123 162 S CA -0.811 57.446 58.200 0.095 0.000 0.907 162 S CB 1.583 64.831 63.200 0.079 0.000 1.081 162 S HN 0.392 nan 8.310 nan 0.000 0.476 163 V N 2.741 122.718 119.914 0.106 0.000 2.459 163 V HA 0.620 4.740 4.120 0.001 0.000 0.295 163 V C 0.947 177.115 176.094 0.123 0.000 1.029 163 V CA -0.518 61.858 62.300 0.126 0.000 0.874 163 V CB 1.600 33.477 31.823 0.090 0.000 0.985 163 V HN 1.144 nan 8.190 nan 0.000 0.438 164 T N 1.199 115.834 114.554 0.134 0.000 2.802 164 T HA 0.332 4.682 4.350 0.001 0.000 0.305 164 T C 0.029 174.833 174.700 0.174 0.000 1.053 164 T CA -0.400 61.769 62.100 0.115 0.000 1.058 164 T CB 0.962 69.875 68.868 0.075 0.000 0.988 164 T HN 0.653 nan 8.240 nan 0.000 0.539 165 E N 0.249 120.522 120.200 0.121 0.000 2.392 165 E HA 0.119 4.470 4.350 0.001 0.000 0.259 165 E C 0.160 176.796 176.600 0.059 0.000 1.108 165 E CA -0.217 56.263 56.400 0.134 0.000 0.916 165 E CB 0.539 30.283 29.700 0.074 0.000 0.989 165 E HN 0.698 nan 8.360 nan 0.000 0.432 166 Q N 2.101 121.903 119.800 0.004 0.000 2.263 166 Q HA -0.087 4.254 4.340 0.001 0.000 0.289 166 Q C -0.826 175.042 176.000 -0.220 0.000 1.061 166 Q CA 0.062 55.630 55.803 -0.393 0.000 0.927 166 Q CB 0.391 28.941 28.738 -0.314 0.000 1.154 166 Q HN 0.493 nan 8.270 nan 0.000 0.378 167 D N 1.866 122.112 120.400 -0.257 0.000 2.472 167 D HA -0.068 4.572 4.640 0.001 0.000 0.248 167 D C 0.899 177.139 176.300 -0.100 0.000 1.174 167 D CA 0.661 54.578 54.000 -0.138 0.000 0.883 167 D CB 0.801 41.523 40.800 -0.130 0.000 1.149 167 D HN 0.619 nan 8.370 nan 0.000 0.488 168 S N 3.588 119.256 115.700 -0.053 0.000 2.507 168 S HA -0.112 4.359 4.470 0.001 0.000 0.235 168 S C 1.424 176.007 174.600 -0.027 0.000 0.988 168 S CA 0.482 58.666 58.200 -0.026 0.000 0.944 168 S CB 0.033 63.231 63.200 -0.003 0.000 0.762 168 S HN 0.377 nan 8.310 nan 0.000 0.526 169 K N 1.770 122.147 120.400 -0.038 0.000 2.121 169 K HA 0.089 4.410 4.320 0.001 0.000 0.203 169 K C 0.923 177.495 176.600 -0.045 0.000 1.041 169 K CA 1.544 57.811 56.287 -0.033 0.000 0.969 169 K CB -0.442 32.042 32.500 -0.026 0.000 0.799 169 K HN 0.699 nan 8.250 nan 0.000 0.456 170 D N -1.300 119.064 120.400 -0.061 0.000 2.479 170 D HA 0.119 4.760 4.640 0.001 0.000 0.218 170 D C -0.236 176.001 176.300 -0.105 0.000 1.177 170 D CA -0.130 53.828 54.000 -0.069 0.000 0.830 170 D CB 0.613 41.383 40.800 -0.050 0.000 1.014 170 D HN -0.148 nan 8.370 nan 0.000 0.503 171 S N -0.822 114.800 115.700 -0.130 0.000 3.445 171 S HA -0.212 4.259 4.470 0.001 0.000 0.319 171 S C 0.679 175.144 174.600 -0.226 0.000 1.209 171 S CA 1.232 59.322 58.200 -0.182 0.000 0.934 171 S CB -2.462 60.626 63.200 -0.186 0.000 0.999 171 S HN 0.836 nan 8.310 nan 0.000 0.582 172 T N -1.570 112.848 114.554 -0.227 0.000 2.910 172 T HA 0.773 5.124 4.350 0.001 0.000 0.279 172 T C -0.318 174.067 174.700 -0.525 0.000 0.989 172 T CA -0.632 61.333 62.100 -0.225 0.000 0.968 172 T CB 1.028 69.838 68.868 -0.096 0.000 1.135 172 T HN 0.161 nan 8.240 nan 0.000 0.562 173 Y N -1.127 118.935 120.300 -0.397 0.000 2.602 173 Y HA 0.686 5.237 4.550 0.002 0.000 0.342 173 Y C 0.304 175.717 175.900 -0.812 0.000 1.029 173 Y CA -0.957 56.799 58.100 -0.572 0.000 1.080 173 Y CB 2.661 40.711 38.460 -0.683 0.000 1.284 173 Y HN 0.747 nan 8.280 nan 0.000 0.485 174 S N 1.639 117.212 115.700 -0.211 0.000 2.549 174 S HA 0.729 5.199 4.470 0.001 0.000 0.280 174 S C -1.774 172.951 174.600 0.207 0.000 1.109 174 S CA -0.737 57.477 58.200 0.024 0.000 0.905 174 S CB 1.720 64.963 63.200 0.072 0.000 1.081 174 S HN 0.577 nan 8.310 nan 0.000 0.477 175 L N 1.719 123.175 121.223 0.389 0.000 2.409 175 L HA 0.837 5.178 4.340 0.001 0.000 0.262 175 L C -0.954 176.069 176.870 0.255 0.000 0.992 175 L CA -0.181 54.852 54.840 0.323 0.000 0.817 175 L CB 2.127 44.426 42.059 0.400 0.000 1.350 175 L HN 0.657 nan 8.230 nan 0.000 0.411 176 S N 2.160 117.984 115.700 0.207 0.000 2.532 176 S HA 0.680 5.151 4.470 0.001 0.000 0.299 176 S C -1.200 173.532 174.600 0.219 0.000 1.105 176 S CA -0.371 57.954 58.200 0.208 0.000 1.018 176 S CB 1.704 65.004 63.200 0.166 0.000 1.021 176 S HN 0.686 nan 8.310 nan 0.000 0.483 177 S N 2.776 118.651 115.700 0.292 0.000 2.532 177 S HA 0.729 5.199 4.470 0.001 0.000 0.299 177 S C -1.105 173.790 174.600 0.492 0.000 1.105 177 S CA -0.385 58.047 58.200 0.387 0.000 1.018 177 S CB 1.369 64.833 63.200 0.440 0.000 1.021 177 S HN 0.740 nan 8.310 nan 0.000 0.483 178 T N 4.682 119.420 114.554 0.307 0.000 2.809 178 T HA 0.438 4.788 4.350 0.001 0.000 0.284 178 T C -0.980 173.628 174.700 -0.153 0.000 0.992 178 T CA -0.385 61.779 62.100 0.107 0.000 0.957 178 T CB 1.046 69.946 68.868 0.053 0.000 0.942 178 T HN 0.506 nan 8.240 nan 0.000 0.439 179 L N 4.361 125.255 121.223 -0.548 0.000 2.262 179 L HA 0.522 4.862 4.340 0.001 0.000 0.288 179 L C -0.194 176.456 176.870 -0.367 0.000 1.035 179 L CA 0.134 54.533 54.840 -0.734 0.000 0.820 179 L CB 0.641 41.800 42.059 -1.501 0.000 1.204 179 L HN 0.578 nan 8.230 nan 0.000 0.424 180 T N 6.370 120.799 114.554 -0.209 0.000 2.795 180 T HA 0.686 5.037 4.350 0.001 0.000 0.282 180 T C -0.295 174.360 174.700 -0.074 0.000 0.980 180 T CA -0.343 61.681 62.100 -0.126 0.000 1.012 180 T CB 0.895 69.714 68.868 -0.081 0.000 0.936 180 T HN 0.449 nan 8.240 nan 0.000 0.457 181 L N 1.778 122.973 121.223 -0.048 0.000 2.415 181 L HA 0.562 4.902 4.340 0.001 0.000 0.256 181 L C 0.414 177.299 176.870 0.024 0.000 1.010 181 L CA -1.263 53.593 54.840 0.027 0.000 0.826 181 L CB 2.367 44.504 42.059 0.129 0.000 1.405 181 L HN 0.718 nan 8.230 nan 0.000 0.410 182 S N -0.260 115.473 115.700 0.055 0.000 2.585 182 S HA 0.132 4.603 4.470 0.001 0.000 0.273 182 S C 0.832 175.481 174.600 0.081 0.000 1.339 182 S CA -0.416 57.811 58.200 0.046 0.000 1.028 182 S CB 1.465 64.692 63.200 0.046 0.000 0.906 182 S HN 0.780 nan 8.310 nan 0.000 0.528 183 K N 1.691 122.124 120.400 0.056 0.000 2.044 183 K HA -0.219 4.101 4.320 0.001 0.000 0.210 183 K C 2.211 178.892 176.600 0.136 0.000 1.049 183 K CA 1.592 57.934 56.287 0.091 0.000 0.927 183 K CB -0.964 31.567 32.500 0.052 0.000 0.713 183 K HN 0.802 nan 8.250 nan 0.000 0.443 184 A N 1.668 124.538 122.820 0.084 0.000 1.842 184 A HA -0.273 4.047 4.320 0.001 0.000 0.217 184 A C 1.785 179.410 177.584 0.069 0.000 1.206 184 A CA 2.403 54.476 52.037 0.061 0.000 0.630 184 A CB -1.180 17.842 19.000 0.037 0.000 0.839 184 A HN 0.499 nan 8.150 nan 0.000 0.447 185 D N -2.011 118.444 120.400 0.092 0.000 2.126 185 D HA -0.222 4.418 4.640 0.001 0.000 0.190 185 D C 1.735 178.150 176.300 0.193 0.000 1.001 185 D CA 1.962 56.033 54.000 0.118 0.000 0.841 185 D CB -0.404 40.497 40.800 0.168 0.000 0.949 185 D HN 0.576 nan 8.370 nan 0.000 0.446 186 Y N 1.530 121.913 120.300 0.138 0.000 2.114 186 Y HA -0.224 4.327 4.550 0.001 0.000 0.282 186 Y C 1.761 177.776 175.900 0.190 0.000 1.165 186 Y CA 1.748 59.973 58.100 0.209 0.000 1.148 186 Y CB -0.228 38.263 38.460 0.052 0.000 0.972 186 Y HN 0.041 nan 8.280 nan 0.000 0.504 187 E N -0.352 119.879 120.200 0.052 0.000 2.516 187 E HA -0.128 4.223 4.350 0.001 0.000 0.199 187 E C 1.794 178.324 176.600 -0.117 0.000 1.069 187 E CA 0.422 56.782 56.400 -0.067 0.000 0.876 187 E CB -0.006 29.712 29.700 0.031 0.000 0.843 187 E HN 0.504 nan 8.360 nan 0.000 0.530 188 K N -0.212 120.075 120.400 -0.188 0.000 2.243 188 K HA 0.014 4.335 4.320 0.001 0.000 0.201 188 K C 0.605 176.910 176.600 -0.491 0.000 1.051 188 K CA 0.556 56.622 56.287 -0.368 0.000 0.970 188 K CB 0.305 32.483 32.500 -0.537 0.000 0.755 188 K HN 0.129 nan 8.250 nan 0.000 0.465 189 H N -0.854 118.183 119.070 -0.055 0.000 2.676 189 H HA 0.203 4.760 4.556 0.001 0.000 0.352 189 H C 0.430 175.685 175.328 -0.123 0.000 1.193 189 H CA -0.279 55.690 56.048 -0.131 0.000 1.243 189 H CB 2.021 31.630 29.762 -0.255 0.000 1.751 189 H HN -0.164 nan 8.280 nan 0.000 0.567 190 K N 0.321 120.701 120.400 -0.034 0.000 2.325 190 K HA 0.196 4.517 4.320 0.001 0.000 0.203 190 K C -0.296 176.265 176.600 -0.064 0.000 1.128 190 K CA 0.273 56.544 56.287 -0.027 0.000 0.931 190 K CB 0.878 33.362 32.500 -0.027 0.000 1.125 190 K HN 0.202 nan 8.250 nan 0.000 0.487 191 V N 2.694 122.478 119.914 -0.216 0.000 2.370 191 V HA 0.290 4.411 4.120 0.001 0.000 0.279 191 V C -1.216 174.586 176.094 -0.486 0.000 1.029 191 V CA -0.662 61.487 62.300 -0.251 0.000 0.870 191 V CB 0.769 32.490 31.823 -0.169 0.000 0.984 191 V HN 0.101 nan 8.190 nan 0.000 0.451 192 Y N 3.038 123.083 120.300 -0.425 0.000 2.328 192 Y HA 0.764 5.315 4.550 0.001 0.000 0.337 192 Y C 0.354 176.157 175.900 -0.160 0.000 0.966 192 Y CA -0.440 57.480 58.100 -0.299 0.000 1.136 192 Y CB 1.978 40.174 38.460 -0.439 0.000 1.170 192 Y HN 0.747 nan 8.280 nan 0.000 0.470 193 A N 1.836 124.734 122.820 0.130 0.000 2.498 193 A HA 0.716 5.036 4.320 0.001 0.000 0.298 193 A C -1.511 176.087 177.584 0.023 0.000 1.075 193 A CA -0.754 51.331 52.037 0.079 0.000 0.714 193 A CB 1.232 20.221 19.000 -0.018 0.000 1.299 193 A HN 0.825 nan 8.150 nan 0.000 0.407 194 c N 1.093 119.578 118.600 -0.192 0.000 2.345 194 c HA 0.764 5.335 4.570 0.001 0.000 0.323 194 c C -0.307 173.596 174.090 -0.312 0.000 1.276 194 c CA -0.254 55.753 56.329 -0.537 0.000 1.543 194 c CB 0.181 42.273 42.510 -0.698 0.000 2.211 194 c HN 0.917 nan 8.230 nan 0.000 0.493 195 E N 4.176 124.199 120.200 -0.295 0.000 2.165 195 E HA 0.641 4.992 4.350 0.001 0.000 0.266 195 E C -1.457 175.027 176.600 -0.192 0.000 0.889 195 E CA -0.385 55.901 56.400 -0.189 0.000 0.756 195 E CB 1.638 31.260 29.700 -0.130 0.000 1.131 195 E HN 0.624 nan 8.360 nan 0.000 0.411 196 V N 3.581 123.396 119.914 -0.167 0.000 2.459 196 V HA 0.453 4.574 4.120 0.001 0.000 0.295 196 V C -0.141 175.883 176.094 -0.115 0.000 1.029 196 V CA -0.575 61.631 62.300 -0.158 0.000 0.874 196 V CB 1.829 33.542 31.823 -0.182 0.000 0.985 196 V HN 0.840 nan 8.190 nan 0.000 0.438 197 T N 1.180 115.674 114.554 -0.100 0.000 2.840 197 T HA 0.608 4.959 4.350 0.001 0.000 0.287 197 T C -0.981 173.695 174.700 -0.040 0.000 0.991 197 T CA -0.571 61.490 62.100 -0.066 0.000 0.964 197 T CB 1.233 70.061 68.868 -0.067 0.000 0.954 197 T HN 0.823 nan 8.240 nan 0.000 0.438 198 H N 3.122 122.109 119.070 -0.138 0.000 2.974 198 H HA 0.235 4.792 4.556 0.002 0.000 0.366 198 H C 0.713 175.994 175.328 -0.079 0.000 1.155 198 H CA -0.484 55.477 56.048 -0.144 0.000 1.186 198 H CB 2.561 32.190 29.762 -0.222 0.000 1.799 198 H HN 0.902 nan 8.280 nan 0.000 0.541 199 Q N 2.321 121.891 119.800 -0.383 0.000 2.576 199 Q HA -0.009 4.332 4.340 0.001 0.000 0.218 199 Q C 0.595 176.619 176.000 0.041 0.000 0.983 199 Q CA 1.511 57.218 55.803 -0.161 0.000 0.920 199 Q CB -0.003 28.614 28.738 -0.201 0.000 0.973 199 Q HN 0.672 nan 8.270 nan 0.000 0.528 200 G N 0.440 109.446 108.800 0.344 0.000 2.986 200 G HA2 0.233 4.194 3.960 0.001 0.000 0.213 200 G HA3 0.233 4.194 3.960 0.001 0.000 0.213 200 G C 0.150 175.138 174.900 0.147 0.000 1.156 200 G CA -0.407 44.874 45.100 0.302 0.000 0.763 200 G HN 0.196 nan 8.290 nan 0.000 0.547 201 L N 1.510 122.803 121.223 0.116 0.000 2.309 201 L HA 0.251 4.591 4.340 0.001 0.000 0.282 201 L C 1.871 178.752 176.870 0.017 0.000 1.036 201 L CA -0.558 54.303 54.840 0.036 0.000 0.806 201 L CB 2.013 44.076 42.059 0.006 0.000 1.220 201 L HN 0.190 nan 8.230 nan 0.000 0.429 202 S N 0.882 116.585 115.700 0.005 0.000 2.368 202 S HA -0.066 4.405 4.470 0.001 0.000 0.225 202 S C 0.695 175.289 174.600 -0.010 0.000 1.030 202 S CA 0.725 58.925 58.200 -0.001 0.000 0.999 202 S CB -0.166 63.032 63.200 -0.004 0.000 0.844 202 S HN 0.723 nan 8.310 nan 0.000 0.459 203 S N 0.238 115.928 115.700 -0.017 0.000 2.556 203 S HA 0.673 5.144 4.470 0.001 0.000 0.271 203 S C -3.459 171.120 174.600 -0.035 0.000 1.135 203 S CA -1.697 56.487 58.200 -0.025 0.000 0.858 203 S CB 0.915 64.100 63.200 -0.025 0.000 1.114 203 S HN 0.043 nan 8.310 nan 0.000 0.468 204 P HA 0.128 nan 4.420 nan 0.000 0.263 204 P C -0.957 176.304 177.300 -0.065 0.000 1.168 204 P CA -0.066 62.999 63.100 -0.057 0.000 0.759 204 P CB 0.263 31.928 31.700 -0.059 0.000 0.782 205 V N 3.712 123.576 119.914 -0.083 0.000 2.547 205 V HA 0.453 4.574 4.120 0.001 0.000 0.299 205 V C 0.345 176.375 176.094 -0.106 0.000 1.040 205 V CA -0.100 62.144 62.300 -0.092 0.000 0.913 205 V CB 2.050 33.807 31.823 -0.110 0.000 0.992 205 V HN 0.499 nan 8.190 nan 0.000 0.449 206 T N 4.602 119.099 114.554 -0.095 0.000 2.848 206 T HA 0.520 4.870 4.350 0.001 0.000 0.285 206 T C -0.688 173.962 174.700 -0.083 0.000 0.995 206 T CA -0.790 61.252 62.100 -0.096 0.000 0.970 206 T CB 1.400 70.223 68.868 -0.075 0.000 0.976 206 T HN 0.411 nan 8.240 nan 0.000 0.441 207 K N 2.163 122.512 120.400 -0.085 0.000 2.316 207 K HA 0.839 5.159 4.320 0.001 0.000 0.251 207 K C -0.441 176.174 176.600 0.025 0.000 0.934 207 K CA -0.702 55.560 56.287 -0.041 0.000 0.802 207 K CB 2.060 34.522 32.500 -0.064 0.000 1.171 207 K HN 0.867 nan 8.250 nan 0.000 0.426 208 S N 0.791 116.545 115.700 0.090 0.000 2.636 208 S HA 0.811 5.282 4.470 0.001 0.000 0.268 208 S C -1.135 173.618 174.600 0.255 0.000 1.159 208 S CA -0.972 57.312 58.200 0.139 0.000 0.815 208 S CB 1.155 64.367 63.200 0.021 0.000 1.130 208 S HN 0.519 nan 8.310 nan 0.000 0.471 209 F N -1.053 118.983 119.950 0.143 0.000 2.711 209 F HA 0.753 5.281 4.527 0.001 0.000 0.313 209 F C -1.667 174.238 175.800 0.176 0.000 1.141 209 F CA -1.065 57.015 58.000 0.134 0.000 0.941 209 F CB 0.897 39.978 39.000 0.134 0.000 1.349 209 F HN 0.548 nan 8.300 nan 0.000 0.464 210 N N 1.543 120.392 118.700 0.247 0.000 2.372 210 N HA 0.290 5.031 4.740 0.001 0.000 0.291 210 N C -1.024 174.673 175.510 0.311 0.000 1.024 210 N CA -0.743 52.388 53.050 0.135 0.000 0.873 210 N CB 2.320 40.868 38.487 0.103 0.000 1.206 210 N HN 0.752 nan 8.380 nan 0.000 0.486 211 R N 0.706 121.345 120.500 0.232 0.000 2.523 211 R HA 0.057 4.397 4.340 0.001 0.000 0.281 211 R C 1.070 177.485 176.300 0.192 0.000 0.969 211 R CA 1.661 57.905 56.100 0.240 0.000 1.093 211 R CB -0.181 30.067 30.300 -0.086 0.000 0.917 211 R HN 0.866 nan 8.270 nan 0.000 0.408 212 G N 2.999 111.929 108.800 0.216 0.000 2.299 212 G HA2 -0.402 3.558 3.960 0.001 0.000 0.237 212 G HA3 -0.402 3.558 3.960 0.001 0.000 0.237 212 G C 0.769 175.751 174.900 0.136 0.000 1.027 212 G CA 0.496 45.681 45.100 0.143 0.000 0.619 212 G HN 0.760 nan 8.290 nan 0.000 0.513 213 E N 0.062 120.368 120.200 0.177 0.000 2.077 213 E HA -0.002 4.349 4.350 0.001 0.000 0.193 213 E C 1.235 177.908 176.600 0.121 0.000 0.989 213 E CA 1.418 57.907 56.400 0.148 0.000 0.800 213 E CB -0.097 29.714 29.700 0.185 0.000 0.746 213 E HN 0.658 nan 8.360 nan 0.000 0.452 214 C N 0.000 119.380 119.300 0.133 0.000 2.653 214 C HA 0.000 4.461 4.460 0.001 0.000 0.325 214 C CA 0.000 59.049 59.018 0.052 0.000 1.963 214 C CB 0.000 27.723 27.740 -0.029 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568