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 2zhl_1_A DATA FIRST_RESID 7 DATA SEQUENCE QAPYLSPAVP FSGTIQGGLQ DGLQITVNGT VLSSSGTRFA VNFQTGFSGN DATA SEQUENCE DIAFHFNPRF EDGGYVVCNT RQNGSWGPEE RKTHMPFQKG MPFDLCFLVQ DATA SEQUENCE SSDFKVMVNG ILFVQYFHRV PFHRVDTISV NGSVQLSYIS FQ 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.034 176.000 0.057 0.000 1.003 7 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 7 Q CB 0.000 28.612 28.738 -0.210 0.000 1.108 8 A N 4.417 127.232 122.820 -0.008 0.000 2.462 8 A HA 0.553 4.873 4.320 0.000 0.000 0.243 8 A C -2.176 175.411 177.584 0.005 0.000 1.076 8 A CA -0.669 51.361 52.037 -0.011 0.000 0.773 8 A CB -0.185 18.783 19.000 -0.053 0.000 1.010 8 A HN 0.527 nan 8.150 nan 0.000 0.493 9 P HA 0.153 nan 4.420 nan 0.000 0.274 9 P C -1.220 176.056 177.300 -0.040 0.000 1.231 9 P CA 0.118 63.242 63.100 0.040 0.000 0.790 9 P CB 0.265 31.957 31.700 -0.013 0.000 0.951 10 Y N 1.006 121.414 120.300 0.180 0.000 2.436 10 Y HA 0.251 4.801 4.550 0.000 0.000 0.343 10 Y C 0.810 176.723 175.900 0.021 0.000 1.008 10 Y CA -0.005 58.152 58.100 0.094 0.000 1.241 10 Y CB 0.214 38.679 38.460 0.009 0.000 1.153 10 Y HN 0.072 nan 8.280 nan 0.000 0.521 11 L N 2.779 124.093 121.223 0.152 0.000 2.295 11 L HA 0.287 4.627 4.340 0.000 0.000 0.285 11 L C 0.604 177.507 176.870 0.056 0.000 1.035 11 L CA -0.774 54.121 54.840 0.092 0.000 0.806 11 L CB 1.323 43.413 42.059 0.053 0.000 1.214 11 L HN 0.731 nan 8.230 nan 0.000 0.426 12 S N 1.771 117.485 115.700 0.022 0.000 3.477 12 S HA -0.105 4.365 4.470 0.000 0.000 0.371 12 S C -2.058 172.520 174.600 -0.036 0.000 0.965 12 S CA -0.231 57.958 58.200 -0.018 0.000 1.239 12 S CB -1.559 61.640 63.200 -0.002 0.000 0.918 12 S HN 0.521 nan 8.310 nan 0.000 0.498 13 P HA 0.503 nan 4.420 nan 0.000 0.275 13 P C -0.121 177.133 177.300 -0.077 0.000 1.227 13 P CA -0.322 62.693 63.100 -0.142 0.000 0.781 13 P CB 0.758 32.069 31.700 -0.647 0.000 0.906 14 A N 3.249 126.092 122.820 0.038 0.000 2.388 14 A HA 0.382 4.702 4.320 0.000 0.000 0.257 14 A C 0.054 177.689 177.584 0.084 0.000 1.095 14 A CA -0.396 51.667 52.037 0.043 0.000 0.791 14 A CB 0.138 19.169 19.000 0.052 0.000 1.029 14 A HN 0.399 nan 8.150 nan 0.000 0.489 15 V N 4.393 124.336 119.914 0.048 0.000 2.472 15 V HA 0.368 4.488 4.120 0.000 0.000 0.290 15 V C -1.706 174.420 176.094 0.053 0.000 1.037 15 V CA -1.096 61.244 62.300 0.067 0.000 0.908 15 V CB 1.100 32.940 31.823 0.029 0.000 0.985 15 V HN 0.953 nan 8.190 nan 0.000 0.454 16 P HA 0.256 nan 4.420 nan 0.000 0.271 16 P C -1.106 176.271 177.300 0.128 0.000 1.216 16 P CA -0.091 63.059 63.100 0.082 0.000 0.771 16 P CB 0.475 32.204 31.700 0.049 0.000 0.864 17 F N 1.920 121.852 119.950 -0.029 0.000 2.495 17 F HA 0.501 5.028 4.527 0.000 0.000 0.327 17 F C -0.610 175.166 175.800 -0.039 0.000 1.103 17 F CA -0.292 57.675 58.000 -0.055 0.000 0.949 17 F CB 1.751 40.699 39.000 -0.087 0.000 1.142 17 F HN 0.257 nan 8.300 nan 0.000 0.457 18 S N 2.783 118.052 115.700 -0.718 0.000 2.566 18 S HA 0.921 5.391 4.470 0.000 0.000 0.298 18 S C -0.466 173.393 174.600 -1.236 0.000 1.083 18 S CA -0.704 56.956 58.200 -0.900 0.000 0.978 18 S CB 1.743 64.865 63.200 -0.130 0.000 1.073 18 S HN 1.072 nan 8.310 nan 0.000 0.491 19 G N 0.677 108.954 108.800 -0.871 0.000 2.719 19 G HA2 0.541 4.501 3.960 0.000 0.000 0.298 19 G HA3 0.541 4.501 3.960 0.000 0.000 0.298 19 G C -0.875 174.052 174.900 0.045 0.000 1.411 19 G CA -0.578 44.249 45.100 -0.454 0.000 0.991 19 G HN 0.552 nan 8.290 nan 0.000 0.509 20 T N 1.638 116.339 114.554 0.245 0.000 2.930 20 T HA 0.240 4.590 4.350 0.000 0.000 0.306 20 T C 0.605 175.404 174.700 0.165 0.000 1.045 20 T CA 0.500 62.696 62.100 0.160 0.000 1.134 20 T CB 0.516 69.494 68.868 0.184 0.000 0.961 20 T HN 0.287 nan 8.240 nan 0.000 0.545 21 I N 3.480 124.082 120.570 0.052 0.000 2.306 21 I HA 0.159 4.329 4.170 0.000 0.000 0.288 21 I C 0.722 176.778 176.117 -0.101 0.000 1.036 21 I CA -0.544 60.708 61.300 -0.079 0.000 1.221 21 I CB 0.739 38.808 38.000 0.115 0.000 1.385 21 I HN 0.516 nan 8.210 nan 0.000 0.472 22 Q N 4.824 124.509 119.800 -0.192 0.000 2.247 22 Q HA 0.157 4.497 4.340 0.000 0.000 0.288 22 Q C 1.248 177.214 176.000 -0.056 0.000 1.079 22 Q CA 0.911 56.653 55.803 -0.100 0.000 0.932 22 Q CB 0.574 29.242 28.738 -0.115 0.000 1.133 22 Q HN 1.026 nan 8.270 nan 0.000 0.377 23 G N 2.062 110.856 108.800 -0.010 0.000 2.217 23 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 23 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 23 G C 0.520 175.449 174.900 0.048 0.000 0.990 23 G CA -0.181 44.930 45.100 0.019 0.000 0.627 23 G HN 1.370 nan 8.290 nan 0.000 0.522 24 G N -0.816 108.014 108.800 0.051 0.000 2.796 24 G HA2 0.022 3.982 3.960 0.000 0.000 0.226 24 G HA3 0.022 3.982 3.960 0.000 0.000 0.226 24 G C 0.034 175.030 174.900 0.160 0.000 1.381 24 G CA -0.258 44.900 45.100 0.096 0.000 0.867 24 G HN 1.305 nan 8.290 nan 0.000 0.552 25 L N 0.635 121.994 121.223 0.227 0.000 2.455 25 L HA 0.343 4.683 4.340 0.000 0.000 0.272 25 L C 0.722 177.800 176.870 0.347 0.000 1.174 25 L CA 0.037 55.053 54.840 0.293 0.000 0.869 25 L CB 0.739 43.013 42.059 0.358 0.000 1.130 25 L HN 0.556 nan 8.230 nan 0.000 0.474 26 Q N 1.596 121.559 119.800 0.271 0.000 2.458 26 Q HA 0.255 4.595 4.340 0.000 0.000 0.282 26 Q C -1.092 175.010 176.000 0.171 0.000 1.106 26 Q CA -0.807 55.182 55.803 0.310 0.000 0.814 26 Q CB 2.185 31.034 28.738 0.185 0.000 1.425 26 Q HN 0.426 nan 8.270 nan 0.000 0.437 27 D N -0.193 120.326 120.400 0.198 0.000 2.434 27 D HA 0.272 4.912 4.640 0.000 0.000 0.252 27 D C 0.859 177.157 176.300 -0.004 0.000 1.185 27 D CA 1.824 55.818 54.000 -0.009 0.000 0.886 27 D CB 0.360 41.224 40.800 0.106 0.000 1.148 27 D HN 0.722 nan 8.370 nan 0.000 0.483 28 G N 3.019 111.785 108.800 -0.056 0.000 2.194 28 G HA2 -0.266 3.694 3.960 0.000 0.000 0.236 28 G HA3 -0.266 3.694 3.960 0.000 0.000 0.236 28 G C 0.352 175.269 174.900 0.029 0.000 0.987 28 G CA 0.169 45.264 45.100 -0.009 0.000 0.635 28 G HN 0.587 nan 8.290 nan 0.000 0.520 29 L N 1.558 122.808 121.223 0.046 0.000 2.490 29 L HA 0.524 4.864 4.340 0.000 0.000 0.274 29 L C 0.389 177.336 176.870 0.129 0.000 1.201 29 L CA 0.566 55.474 54.840 0.114 0.000 0.869 29 L CB 0.551 42.704 42.059 0.157 0.000 1.123 29 L HN 0.392 nan 8.230 nan 0.000 0.484 30 Q N 5.459 125.361 119.800 0.171 0.000 2.330 30 Q HA 0.534 4.874 4.340 0.000 0.000 0.269 30 Q C -1.344 174.799 176.000 0.238 0.000 1.022 30 Q CA -0.616 55.297 55.803 0.182 0.000 0.796 30 Q CB 2.256 31.072 28.738 0.129 0.000 1.271 30 Q HN 0.512 nan 8.270 nan 0.000 0.450 31 I N 1.629 122.377 120.570 0.297 0.000 2.362 31 I HA 0.274 4.445 4.170 0.000 0.000 0.289 31 I C -0.164 176.112 176.117 0.265 0.000 0.994 31 I CA -0.134 61.324 61.300 0.263 0.000 1.158 31 I CB 2.050 40.331 38.000 0.469 0.000 1.315 31 I HN 0.412 nan 8.210 nan 0.000 0.451 32 T N 5.633 120.248 114.554 0.103 0.000 2.795 32 T HA 0.575 4.925 4.350 0.000 0.000 0.282 32 T C -0.300 174.421 174.700 0.035 0.000 0.980 32 T CA -0.475 61.691 62.100 0.110 0.000 1.012 32 T CB 1.323 70.272 68.868 0.136 0.000 0.936 32 T HN 0.202 nan 8.240 nan 0.000 0.457 33 V N 5.056 125.012 119.914 0.069 0.000 2.350 33 V HA 0.455 4.575 4.120 0.000 0.000 0.285 33 V C -0.016 175.984 176.094 -0.157 0.000 1.014 33 V CA -0.991 61.310 62.300 0.002 0.000 0.831 33 V CB 1.320 33.290 31.823 0.245 0.000 1.000 33 V HN 0.793 nan 8.190 nan 0.000 0.433 34 N N 3.508 121.858 118.700 -0.584 0.000 2.372 34 N HA 0.780 5.520 4.740 0.000 0.000 0.285 34 N C -0.199 174.809 175.510 -0.837 0.000 1.008 34 N CA 0.295 52.851 53.050 -0.823 0.000 0.880 34 N CB 2.572 40.293 38.487 -1.278 0.000 1.239 34 N HN 0.837 nan 8.380 nan 0.000 0.484 35 G N 0.866 108.940 108.800 -1.209 0.000 2.494 35 G HA2 0.393 4.353 3.960 0.000 0.000 0.308 35 G HA3 0.393 4.353 3.960 0.000 0.000 0.308 35 G C -1.765 172.553 174.900 -0.970 0.000 1.263 35 G CA -0.313 44.221 45.100 -0.943 0.000 0.840 35 G HN 0.399 nan 8.290 nan 0.000 0.479 36 T N 0.064 114.363 114.554 -0.426 0.000 2.916 36 T HA 0.534 4.884 4.350 0.000 0.000 0.298 36 T C -0.492 174.228 174.700 0.033 0.000 1.031 36 T CA -0.335 61.687 62.100 -0.130 0.000 0.993 36 T CB 1.944 70.739 68.868 -0.122 0.000 1.045 36 T HN 0.542 nan 8.240 nan 0.000 0.454 37 V N 4.375 124.356 119.914 0.112 0.000 2.508 37 V HA 0.233 4.353 4.120 0.000 0.000 0.281 37 V C 0.553 176.581 176.094 -0.109 0.000 1.041 37 V CA -0.546 61.707 62.300 -0.078 0.000 1.016 37 V CB 0.307 32.105 31.823 -0.041 0.000 0.984 37 V HN 0.701 nan 8.190 nan 0.000 0.478 38 L N 4.079 125.219 121.223 -0.138 0.000 2.461 38 L HA 0.115 4.455 4.340 0.000 0.000 0.272 38 L C 1.622 178.401 176.870 -0.152 0.000 1.197 38 L CA 0.165 54.934 54.840 -0.118 0.000 0.836 38 L CB 0.727 42.728 42.059 -0.096 0.000 1.105 38 L HN 0.751 nan 8.230 nan 0.000 0.477 39 S N 0.121 115.749 115.700 -0.120 0.000 2.371 39 S HA -0.072 4.398 4.470 0.000 0.000 0.224 39 S C 0.851 175.373 174.600 -0.129 0.000 1.029 39 S CA 1.046 59.169 58.200 -0.128 0.000 0.978 39 S CB 0.130 63.279 63.200 -0.085 0.000 0.833 39 S HN 0.712 nan 8.310 nan 0.000 0.466 40 S N 0.452 116.094 115.700 -0.097 0.000 2.941 40 S HA 0.315 4.785 4.470 0.000 0.000 0.248 40 S C -0.130 174.435 174.600 -0.058 0.000 0.962 40 S CA -0.437 57.719 58.200 -0.074 0.000 1.092 40 S CB 0.983 64.151 63.200 -0.053 0.000 1.113 40 S HN 0.156 nan 8.310 nan 0.000 0.512 41 S N 1.986 117.646 115.700 -0.065 0.000 2.668 41 S HA 0.655 5.125 4.470 0.000 0.000 0.244 41 S C 0.501 175.083 174.600 -0.030 0.000 1.140 41 S CA -0.114 58.061 58.200 -0.043 0.000 1.134 41 S CB 0.771 63.945 63.200 -0.044 0.000 0.954 41 S HN 0.945 nan 8.310 nan 0.000 0.490 42 G N 1.372 110.155 108.800 -0.028 0.000 2.525 42 G HA2 -0.090 3.870 3.960 0.000 0.000 0.685 42 G HA3 -0.090 3.870 3.960 0.000 0.000 0.685 42 G C 0.093 174.999 174.900 0.009 0.000 1.290 42 G CA -0.158 44.940 45.100 -0.002 0.000 0.915 42 G HN 0.523 nan 8.290 nan 0.000 0.548 43 T N -2.541 112.048 114.554 0.058 0.000 3.091 43 T HA 0.589 4.939 4.350 0.000 0.000 0.277 43 T C 0.617 175.448 174.700 0.218 0.000 0.996 43 T CA 0.390 62.574 62.100 0.141 0.000 0.897 43 T CB 0.247 69.175 68.868 0.099 0.000 1.109 43 T HN 0.777 nan 8.240 nan 0.000 0.534 44 R N 0.530 121.113 120.500 0.139 0.000 2.707 44 R HA 0.714 5.054 4.340 0.000 0.000 0.272 44 R C -1.614 174.758 176.300 0.120 0.000 1.011 44 R CA -0.998 55.122 56.100 0.034 0.000 0.893 44 R CB 1.877 32.123 30.300 -0.092 0.000 1.233 44 R HN 0.354 nan 8.270 nan 0.000 0.464 45 F N -0.827 119.019 119.950 -0.172 0.000 2.664 45 F HA 0.958 5.485 4.527 0.000 0.000 0.317 45 F C -1.546 174.100 175.800 -0.257 0.000 1.108 45 F CA -1.211 56.682 58.000 -0.179 0.000 0.957 45 F CB 1.845 40.741 39.000 -0.173 0.000 1.365 45 F HN 0.610 nan 8.300 nan 0.000 0.475 46 A N 1.106 123.874 122.820 -0.087 0.000 2.549 46 A HA 0.745 5.065 4.320 0.000 0.000 0.297 46 A C -2.050 175.506 177.584 -0.047 0.000 1.061 46 A CA -0.823 51.057 52.037 -0.262 0.000 0.690 46 A CB 1.677 20.571 19.000 -0.176 0.000 1.287 46 A HN 0.871 nan 8.150 nan 0.000 0.402 47 V N 2.040 121.888 119.914 -0.109 0.000 2.417 47 V HA 0.409 4.529 4.120 0.000 0.000 0.291 47 V C -0.312 175.569 176.094 -0.356 0.000 1.024 47 V CA -0.559 61.635 62.300 -0.176 0.000 0.861 47 V CB 1.448 33.203 31.823 -0.114 0.000 0.985 47 V HN 0.915 nan 8.190 nan 0.000 0.436 48 N N 3.767 122.240 118.700 -0.377 0.000 2.354 48 N HA 0.608 5.348 4.740 0.000 0.000 0.287 48 N C -1.497 173.734 175.510 -0.464 0.000 1.016 48 N CA -0.498 52.397 53.050 -0.258 0.000 0.871 48 N CB 1.853 40.319 38.487 -0.035 0.000 1.299 48 N HN 0.507 nan 8.380 nan 0.000 0.482 49 F N 2.365 122.222 119.950 -0.154 0.000 2.361 49 F HA 0.306 4.833 4.527 -0.000 0.000 0.364 49 F C 0.565 176.384 175.800 0.031 0.000 1.120 49 F CA -0.513 57.458 58.000 -0.048 0.000 1.102 49 F CB 0.922 39.908 39.000 -0.023 0.000 1.183 49 F HN 0.371 nan 8.300 nan 0.000 0.476 50 Q N 0.588 120.455 119.800 0.111 0.000 2.544 50 Q HA 0.637 4.977 4.340 0.000 0.000 0.291 50 Q C -1.394 174.597 176.000 -0.016 0.000 1.068 50 Q CA -1.185 54.640 55.803 0.037 0.000 0.785 50 Q CB 2.048 30.762 28.738 -0.039 0.000 1.481 50 Q HN 0.326 nan 8.270 nan 0.000 0.430 51 T N 1.282 115.808 114.554 -0.047 0.000 2.781 51 T HA 0.609 4.959 4.350 0.000 0.000 0.305 51 T C 0.187 174.804 174.700 -0.137 0.000 1.001 51 T CA 0.491 62.541 62.100 -0.082 0.000 0.950 51 T CB 0.411 69.244 68.868 -0.059 0.000 0.955 51 T HN 1.007 nan 8.240 nan 0.000 0.471 52 G N 2.391 111.047 108.800 -0.240 0.000 2.741 52 G HA2 -0.197 3.763 3.960 0.000 0.000 0.222 52 G HA3 -0.197 3.763 3.960 0.000 0.000 0.222 52 G C -0.040 174.597 174.900 -0.438 0.000 1.364 52 G CA -0.516 44.388 45.100 -0.328 0.000 0.866 52 G HN 0.560 nan 8.290 nan 0.000 0.555 53 F N 1.248 121.168 119.950 -0.051 0.000 2.727 53 F HA 0.231 4.758 4.527 0.000 0.000 0.302 53 F C 2.694 178.455 175.800 -0.064 0.000 1.097 53 F CA 1.121 59.079 58.000 -0.070 0.000 1.330 53 F CB 0.540 39.494 39.000 -0.076 0.000 1.084 53 F HN 0.586 nan 8.300 nan 0.000 0.578 54 S N -0.465 115.276 115.700 0.067 0.000 2.414 54 S HA 0.174 4.644 4.470 0.000 0.000 0.227 54 S C 2.063 176.655 174.600 -0.013 0.000 1.022 54 S CA 0.850 59.066 58.200 0.026 0.000 0.958 54 S CB -0.394 62.808 63.200 0.003 0.000 0.797 54 S HN 0.509 nan 8.310 nan 0.000 0.493 55 G N 1.360 110.135 108.800 -0.041 0.000 2.159 55 G HA2 -0.317 3.643 3.960 0.000 0.000 0.256 55 G HA3 -0.317 3.643 3.960 0.000 0.000 0.256 55 G C 0.534 175.353 174.900 -0.135 0.000 0.977 55 G CA 0.465 45.523 45.100 -0.069 0.000 0.652 55 G HN 0.615 nan 8.290 nan 0.000 0.531 56 N N 0.278 118.903 118.700 -0.126 0.000 2.416 56 N HA 0.103 4.843 4.740 0.000 0.000 0.177 56 N C -0.198 175.196 175.510 -0.194 0.000 1.036 56 N CA 0.651 53.598 53.050 -0.172 0.000 0.901 56 N CB 0.232 38.649 38.487 -0.116 0.000 0.976 56 N HN 0.363 nan 8.380 nan 0.000 0.444 57 D N 1.017 121.333 120.400 -0.139 0.000 2.408 57 D HA 0.240 4.880 4.640 0.000 0.000 0.261 57 D C -0.772 175.488 176.300 -0.065 0.000 1.190 57 D CA -0.111 53.826 54.000 -0.104 0.000 0.910 57 D CB 1.370 42.131 40.800 -0.065 0.000 1.097 57 D HN 0.084 nan 8.370 nan 0.000 0.522 58 I N 1.776 122.299 120.570 -0.077 0.000 2.328 58 I HA 0.213 4.383 4.170 0.000 0.000 0.287 58 I C 1.453 177.666 176.117 0.160 0.000 1.012 58 I CA -0.409 60.910 61.300 0.031 0.000 1.195 58 I CB 1.861 39.869 38.000 0.013 0.000 1.350 58 I HN 0.277 nan 8.210 nan 0.000 0.464 59 A N 6.748 129.715 122.820 0.244 0.000 1.930 59 A HA -0.049 4.271 4.320 0.000 0.000 0.217 59 A C 0.580 178.480 177.584 0.526 0.000 1.175 59 A CA 1.475 53.735 52.037 0.373 0.000 0.627 59 A CB 0.126 19.382 19.000 0.426 0.000 0.815 59 A HN 0.557 nan 8.150 nan 0.000 0.443 60 F N -0.193 119.875 119.950 0.197 0.000 2.831 60 F HA 0.464 4.991 4.527 -0.000 0.000 0.346 60 F C -1.113 174.723 175.800 0.059 0.000 1.224 60 F CA -1.947 56.042 58.000 -0.020 0.000 1.048 60 F CB 0.642 39.332 39.000 -0.516 0.000 1.339 60 F HN 0.231 nan 8.300 nan 0.000 0.514 61 H N 6.369 125.459 119.070 0.034 0.000 2.556 61 H HA 0.465 5.021 4.556 0.000 0.000 0.310 61 H C -1.828 173.311 175.328 -0.315 0.000 1.057 61 H CA -0.499 55.491 56.048 -0.096 0.000 1.264 61 H CB 0.838 30.729 29.762 0.215 0.000 1.404 61 H HN 0.466 nan 8.280 nan 0.000 0.462 62 F N 5.838 125.252 119.950 -0.894 0.000 2.403 62 F HA 0.333 4.860 4.527 0.000 0.000 0.355 62 F C -1.025 174.308 175.800 -0.779 0.000 1.119 62 F CA -0.789 56.755 58.000 -0.759 0.000 1.007 62 F CB 0.722 39.326 39.000 -0.660 0.000 1.194 62 F HN 0.619 nan 8.300 nan 0.000 0.443 63 N N 7.717 125.678 118.700 -1.232 0.000 2.762 63 N HA 0.436 5.176 4.740 0.000 0.000 0.252 63 N C -3.165 171.698 175.510 -1.077 0.000 1.269 63 N CA -2.312 50.074 53.050 -1.106 0.000 0.799 63 N CB 1.285 39.191 38.487 -0.967 0.000 1.173 63 N HN 0.137 nan 8.380 nan 0.000 0.516 64 P HA 0.220 nan 4.420 nan 0.000 0.271 64 P C -0.838 175.885 177.300 -0.961 0.000 1.216 64 P CA 0.124 62.534 63.100 -1.150 0.000 0.771 64 P CB 0.617 31.516 31.700 -1.335 0.000 0.864 65 R N 2.769 122.703 120.500 -0.944 0.000 2.476 65 R HA 0.379 4.719 4.340 0.000 0.000 0.305 65 R C -0.694 175.209 176.300 -0.663 0.000 0.965 65 R CA -0.531 55.117 56.100 -0.753 0.000 0.867 65 R CB 1.013 30.746 30.300 -0.945 0.000 1.176 65 R HN 0.397 nan 8.270 nan 0.000 0.447 66 F N 2.363 122.195 119.950 -0.196 0.000 2.660 66 F HA 0.254 4.781 4.527 -0.000 0.000 0.342 66 F C 0.222 175.997 175.800 -0.041 0.000 1.195 66 F CA -0.010 57.941 58.000 -0.081 0.000 1.300 66 F CB 0.275 39.252 39.000 -0.039 0.000 1.616 66 F HN 0.317 nan 8.300 nan 0.000 0.592 67 E N -0.455 119.780 120.200 0.058 0.000 2.390 67 E HA 0.216 4.566 4.350 0.000 0.000 0.277 67 E C -0.829 175.902 176.600 0.217 0.000 0.939 67 E CA -1.017 55.455 56.400 0.119 0.000 0.769 67 E CB 1.555 31.311 29.700 0.092 0.000 1.251 67 E HN 0.100 nan 8.360 nan 0.000 0.450 68 D N 1.081 121.580 120.400 0.165 0.000 2.701 68 D HA -0.226 4.414 4.640 0.000 0.000 0.235 68 D C 0.805 177.181 176.300 0.127 0.000 1.155 68 D CA 1.830 55.907 54.000 0.129 0.000 0.649 68 D CB -1.183 39.679 40.800 0.103 0.000 1.050 68 D HN 0.968 nan 8.370 nan 0.000 0.425 69 G N -1.276 107.599 108.800 0.125 0.000 2.217 69 G HA2 0.093 4.053 3.960 0.000 0.000 0.246 69 G HA3 0.093 4.053 3.960 0.000 0.000 0.246 69 G C 0.668 175.650 174.900 0.137 0.000 0.990 69 G CA 0.654 45.822 45.100 0.113 0.000 0.627 69 G HN 1.649 nan 8.290 nan 0.000 0.522 70 G N -1.005 107.897 108.800 0.169 0.000 3.421 70 G HA2 0.523 4.483 3.960 0.000 0.000 0.686 70 G HA3 0.523 4.483 3.960 0.000 0.000 0.686 70 G C -0.441 174.552 174.900 0.155 0.000 1.056 70 G CA 0.227 45.367 45.100 0.068 0.000 0.891 70 G HN 2.253 nan 8.290 nan 0.000 0.514 71 Y N -1.363 118.847 120.300 -0.149 0.000 2.656 71 Y HA 0.778 5.328 4.550 0.000 0.000 0.334 71 Y C -0.755 175.018 175.900 -0.213 0.000 1.179 71 Y CA -1.717 56.317 58.100 -0.111 0.000 1.050 71 Y CB 1.162 39.580 38.460 -0.070 0.000 1.308 71 Y HN 0.738 nan 8.280 nan 0.000 0.456 72 V N 2.574 122.435 119.914 -0.089 0.000 2.487 72 V HA 0.512 4.632 4.120 0.000 0.000 0.298 72 V C -0.581 175.406 176.094 -0.179 0.000 1.028 72 V CA -0.911 61.193 62.300 -0.328 0.000 0.860 72 V CB 1.481 33.173 31.823 -0.218 0.000 0.991 72 V HN 0.716 nan 8.190 nan 0.000 0.427 73 V N 3.719 123.437 119.914 -0.326 0.000 2.465 73 V HA 0.357 4.477 4.120 0.000 0.000 0.279 73 V C -0.034 175.941 176.094 -0.197 0.000 1.045 73 V CA -0.214 61.995 62.300 -0.152 0.000 0.938 73 V CB 1.419 33.154 31.823 -0.146 0.000 0.986 73 V HN 1.010 nan 8.190 nan 0.000 0.467 74 C N 5.270 124.577 119.300 0.013 0.000 2.408 74 C HA 0.775 5.235 4.460 0.000 0.000 0.321 74 C C 0.184 175.279 174.990 0.175 0.000 1.245 74 C CA -0.577 58.483 59.018 0.070 0.000 1.523 74 C CB 0.965 28.829 27.740 0.207 0.000 2.178 74 C HN 0.966 nan 8.230 nan 0.000 0.488 75 N N 0.163 118.977 118.700 0.189 0.000 3.179 75 N HA 0.564 5.304 4.740 0.000 0.000 0.250 75 N C -1.579 174.274 175.510 0.571 0.000 1.507 75 N CA -0.203 53.110 53.050 0.438 0.000 0.883 75 N CB 2.179 40.876 38.487 0.349 0.000 1.435 75 N HN 0.583 nan 8.380 nan 0.000 0.532 76 T N 0.711 115.633 114.554 0.615 0.000 2.886 76 T HA 0.482 4.832 4.350 0.000 0.000 0.292 76 T C -0.788 174.098 174.700 0.310 0.000 1.012 76 T CA -0.529 61.858 62.100 0.477 0.000 0.982 76 T CB 1.575 70.705 68.868 0.436 0.000 1.018 76 T HN 0.408 nan 8.240 nan 0.000 0.451 77 R N 2.180 122.653 120.500 -0.044 0.000 2.387 77 R HA 0.507 4.847 4.340 0.000 0.000 0.314 77 R C -1.038 175.130 176.300 -0.220 0.000 0.958 77 R CA -0.538 55.288 56.100 -0.458 0.000 0.846 77 R CB 0.865 30.442 30.300 -1.204 0.000 1.147 77 R HN 0.614 nan 8.270 nan 0.000 0.447 78 Q N 2.893 122.594 119.800 -0.164 0.000 2.304 78 Q HA 0.241 4.581 4.340 0.000 0.000 0.270 78 Q C -0.800 175.138 176.000 -0.103 0.000 1.035 78 Q CA -0.761 54.990 55.803 -0.086 0.000 0.781 78 Q CB 2.030 30.759 28.738 -0.015 0.000 1.261 78 Q HN 0.808 nan 8.270 nan 0.000 0.444 79 N N 1.479 120.122 118.700 -0.096 0.000 2.710 79 N HA -0.291 4.449 4.740 0.000 0.000 0.249 79 N C 0.547 175.990 175.510 -0.111 0.000 1.059 79 N CA 0.638 53.637 53.050 -0.084 0.000 0.720 79 N CB -0.969 37.488 38.487 -0.051 0.000 0.983 79 N HN 1.104 nan 8.380 nan 0.000 0.544 80 G N -2.378 106.314 108.800 -0.180 0.000 2.176 80 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 80 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 80 G C -0.011 174.737 174.900 -0.254 0.000 0.979 80 G CA 0.352 45.322 45.100 -0.216 0.000 0.641 80 G HN 0.511 nan 8.290 nan 0.000 0.530 81 S N -0.091 115.475 115.700 -0.224 0.000 2.449 81 S HA 0.579 5.049 4.470 0.000 0.000 0.310 81 S C -0.265 174.238 174.600 -0.161 0.000 1.096 81 S CA -0.606 57.509 58.200 -0.142 0.000 1.095 81 S CB 0.823 64.002 63.200 -0.035 0.000 1.007 81 S HN 0.348 nan 8.310 nan 0.000 0.474 82 W N 2.044 123.349 121.300 0.008 0.000 2.238 82 W HA 0.501 5.161 4.660 0.000 0.000 0.321 82 W C 1.090 177.636 176.519 0.045 0.000 1.293 82 W CA -0.337 57.019 57.345 0.017 0.000 1.204 82 W CB 0.507 29.965 29.460 -0.003 0.000 1.167 82 W HN 0.828 nan 8.180 nan 0.000 0.553 83 G N 2.854 111.875 108.800 0.368 0.000 2.510 83 G HA2 0.452 4.412 3.960 0.000 0.000 0.280 83 G HA3 0.452 4.412 3.960 0.000 0.000 0.280 83 G C -2.446 172.594 174.900 0.232 0.000 1.386 83 G CA -1.207 44.045 45.100 0.254 0.000 1.047 83 G HN 0.263 nan 8.290 nan 0.000 0.527 84 P HA 0.188 nan 4.420 nan 0.000 0.276 84 P C -0.443 176.957 177.300 0.167 0.000 1.243 84 P CA 0.001 63.185 63.100 0.139 0.000 0.768 84 P CB 1.078 32.842 31.700 0.106 0.000 0.856 85 E N 2.259 122.536 120.200 0.129 0.000 2.392 85 E HA 0.067 4.417 4.350 0.000 0.000 0.264 85 E C -0.137 176.550 176.600 0.145 0.000 1.024 85 E CA 0.083 56.563 56.400 0.134 0.000 0.903 85 E CB 0.533 30.272 29.700 0.065 0.000 0.963 85 E HN 0.430 nan 8.360 nan 0.000 0.432 86 E N 2.799 123.121 120.200 0.203 0.000 2.092 86 E HA 0.205 4.555 4.350 0.000 0.000 0.271 86 E C -0.716 175.970 176.600 0.145 0.000 0.919 86 E CA -0.367 56.143 56.400 0.184 0.000 0.760 86 E CB 1.112 30.979 29.700 0.279 0.000 1.106 86 E HN 0.159 nan 8.360 nan 0.000 0.408 87 R N 2.663 123.221 120.500 0.096 0.000 2.294 87 R HA 0.271 4.611 4.340 0.000 0.000 0.319 87 R C -0.340 176.007 176.300 0.079 0.000 0.984 87 R CA -0.835 55.326 56.100 0.101 0.000 0.861 87 R CB 1.126 31.459 30.300 0.054 0.000 1.104 87 R HN 0.120 nan 8.270 nan 0.000 0.451 88 K N 1.489 121.944 120.400 0.091 0.000 2.253 88 K HA 0.089 4.409 4.320 0.000 0.000 0.277 88 K C 0.204 176.898 176.600 0.157 0.000 1.053 88 K CA -0.309 56.011 56.287 0.056 0.000 0.892 88 K CB 0.996 33.441 32.500 -0.092 0.000 1.102 88 K HN 0.592 nan 8.250 nan 0.000 0.469 89 T N 1.320 115.954 114.554 0.133 0.000 3.406 89 T HA 0.071 4.421 4.350 0.000 0.000 0.244 89 T C 0.051 174.888 174.700 0.228 0.000 0.949 89 T CA -0.338 61.854 62.100 0.153 0.000 0.926 89 T CB -0.838 68.064 68.868 0.056 0.000 1.089 89 T HN 0.646 nan 8.240 nan 0.000 0.604 90 H N 0.518 119.692 119.070 0.173 0.000 2.637 90 H HA 0.603 5.159 4.556 0.000 0.000 0.363 90 H C -1.299 174.156 175.328 0.212 0.000 1.131 90 H CA -1.498 54.672 56.048 0.204 0.000 1.183 90 H CB 1.725 31.651 29.762 0.273 0.000 1.637 90 H HN 0.197 nan 8.280 nan 0.000 0.531 91 M N 7.812 127.477 119.600 0.109 0.000 2.023 91 M HA 0.286 4.766 4.480 0.000 0.000 0.325 91 M C -2.386 173.713 176.300 -0.335 0.000 0.963 91 M CA -2.711 52.481 55.300 -0.179 0.000 0.928 91 M CB 1.276 33.818 32.600 -0.097 0.000 1.429 91 M HN 0.446 nan 8.290 nan 0.000 0.404 92 P HA 0.085 nan 4.420 nan 0.000 0.245 92 P C -0.502 176.412 177.300 -0.644 0.000 1.206 92 P CA 0.648 63.254 63.100 -0.824 0.000 0.781 92 P CB -0.001 30.868 31.700 -1.384 0.000 0.994 93 F N -0.092 119.746 119.950 -0.187 0.000 2.461 93 F HA 0.538 5.065 4.527 -0.000 0.000 0.332 93 F C 0.921 176.853 175.800 0.220 0.000 1.073 93 F CA -0.631 57.386 58.000 0.028 0.000 1.017 93 F CB 0.987 40.041 39.000 0.089 0.000 1.301 93 F HN -0.335 nan 8.300 nan 0.000 0.492 94 Q N 0.596 120.669 119.800 0.455 0.000 2.284 94 Q HA 0.260 4.600 4.340 0.000 0.000 0.269 94 Q C -1.340 174.710 176.000 0.083 0.000 1.026 94 Q CA -1.080 54.896 55.803 0.289 0.000 0.831 94 Q CB 2.972 31.804 28.738 0.156 0.000 1.322 94 Q HN 0.514 nan 8.270 nan 0.000 0.419 95 K N 0.168 120.443 120.400 -0.208 0.000 2.484 95 K HA 0.142 4.462 4.320 0.000 0.000 0.280 95 K C 0.937 177.452 176.600 -0.142 0.000 1.013 95 K CA 1.189 57.261 56.287 -0.359 0.000 1.029 95 K CB 0.193 32.408 32.500 -0.476 0.000 0.902 95 K HN 0.959 nan 8.250 nan 0.000 0.481 96 G N 2.048 110.778 108.800 -0.116 0.000 2.179 96 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 96 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 96 G C 0.008 174.897 174.900 -0.017 0.000 0.977 96 G CA -0.065 44.997 45.100 -0.062 0.000 0.641 96 G HN 0.410 nan 8.290 nan 0.000 0.533 97 M N 1.183 120.799 119.600 0.028 0.000 2.508 97 M HA 0.441 4.921 4.480 0.000 0.000 0.327 97 M C -2.327 174.040 176.300 0.112 0.000 1.160 97 M CA -2.561 52.778 55.300 0.064 0.000 0.980 97 M CB 1.410 34.064 32.600 0.090 0.000 1.693 97 M HN -0.027 nan 8.290 nan 0.000 0.452 98 P HA 0.410 nan 4.420 nan 0.000 0.274 98 P C -1.371 175.991 177.300 0.105 0.000 1.231 98 P CA -0.035 63.052 63.100 -0.022 0.000 0.790 98 P CB 0.413 32.065 31.700 -0.080 0.000 0.951 99 F N -1.488 118.468 119.950 0.010 0.000 2.626 99 F HA 0.666 5.193 4.527 0.000 0.000 0.311 99 F C -1.394 174.404 175.800 -0.005 0.000 1.088 99 F CA -1.387 56.647 58.000 0.055 0.000 0.949 99 F CB 1.360 40.530 39.000 0.284 0.000 1.322 99 F HN 0.113 nan 8.300 nan 0.000 0.461 100 D N 1.975 122.481 120.400 0.177 0.000 2.481 100 D HA 0.530 5.170 4.640 0.000 0.000 0.246 100 D C -1.919 174.497 176.300 0.192 0.000 1.109 100 D CA -0.258 53.788 54.000 0.076 0.000 0.845 100 D CB 1.772 42.574 40.800 0.002 0.000 1.160 100 D HN 0.730 nan 8.370 nan 0.000 0.534 101 L N 4.995 126.359 121.223 0.236 0.000 2.333 101 L HA 0.619 4.959 4.340 0.000 0.000 0.280 101 L C -1.724 175.108 176.870 -0.063 0.000 1.004 101 L CA -0.799 54.098 54.840 0.094 0.000 0.820 101 L CB 1.419 43.647 42.059 0.281 0.000 1.247 101 L HN 0.625 nan 8.230 nan 0.000 0.416 102 C N 5.309 124.470 119.300 -0.231 0.000 2.441 102 C HA 0.678 5.139 4.460 0.000 0.000 0.318 102 C C -0.908 173.915 174.990 -0.278 0.000 1.222 102 C CA -0.734 58.218 59.018 -0.111 0.000 1.474 102 C CB 0.286 28.015 27.740 -0.017 0.000 2.125 102 C HN 0.696 nan 8.230 nan 0.000 0.479 103 F N 5.669 125.680 119.950 0.102 0.000 2.427 103 F HA 0.596 5.123 4.527 0.000 0.000 0.346 103 F C -0.025 175.837 175.800 0.104 0.000 1.120 103 F CA -0.685 57.387 58.000 0.120 0.000 1.033 103 F CB 1.382 40.473 39.000 0.151 0.000 1.126 103 F HN 0.364 nan 8.300 nan 0.000 0.462 104 L N 5.083 126.434 121.223 0.213 0.000 2.287 104 L HA 0.625 4.965 4.340 0.000 0.000 0.287 104 L C -0.923 175.959 176.870 0.020 0.000 1.022 104 L CA -0.614 54.282 54.840 0.094 0.000 0.814 104 L CB 1.315 43.389 42.059 0.024 0.000 1.217 104 L HN 0.353 nan 8.230 nan 0.000 0.420 105 V N 5.966 125.828 119.914 -0.087 0.000 2.432 105 V HA 0.404 4.524 4.120 0.000 0.000 0.271 105 V C 0.263 176.134 176.094 -0.372 0.000 1.046 105 V CA -0.428 61.642 62.300 -0.383 0.000 0.945 105 V CB 0.670 32.237 31.823 -0.427 0.000 0.992 105 V HN 0.799 nan 8.190 nan 0.000 0.471 106 Q N 2.442 121.987 119.800 -0.425 0.000 2.418 106 Q HA 0.436 4.776 4.340 0.000 0.000 0.276 106 Q C 0.989 176.822 176.000 -0.279 0.000 1.081 106 Q CA -0.732 54.898 55.803 -0.289 0.000 0.864 106 Q CB 1.932 30.543 28.738 -0.212 0.000 1.384 106 Q HN 0.659 nan 8.270 nan 0.000 0.467 107 S N 0.413 116.057 115.700 -0.094 0.000 2.370 107 S HA -0.156 4.314 4.470 0.000 0.000 0.226 107 S C 1.712 176.444 174.600 0.220 0.000 1.033 107 S CA 1.921 60.172 58.200 0.085 0.000 1.011 107 S CB -0.119 63.148 63.200 0.113 0.000 0.852 107 S HN 0.719 nan 8.310 nan 0.000 0.457 108 S N 0.830 116.591 115.700 0.101 0.000 2.502 108 S HA 0.159 4.629 4.470 0.000 0.000 0.215 108 S C 0.139 174.627 174.600 -0.187 0.000 1.009 108 S CA -0.218 58.082 58.200 0.167 0.000 0.908 108 S CB -0.012 63.324 63.200 0.225 0.000 0.801 108 S HN 0.654 nan 8.310 nan 0.000 0.505 109 D N -0.443 119.564 120.400 -0.656 0.000 2.639 109 D HA 0.327 4.967 4.640 0.000 0.000 0.271 109 D C -1.593 174.157 176.300 -0.917 0.000 1.254 109 D CA -0.687 52.667 54.000 -1.077 0.000 0.810 109 D CB 0.322 40.426 40.800 -1.160 0.000 1.351 109 D HN 0.084 nan 8.370 nan 0.000 0.427 110 F N 0.379 119.935 119.950 -0.657 0.000 2.394 110 F HA 0.387 4.914 4.527 0.000 0.000 0.340 110 F C 1.052 176.699 175.800 -0.255 0.000 1.105 110 F CA -0.323 57.484 58.000 -0.322 0.000 1.124 110 F CB 1.594 40.446 39.000 -0.247 0.000 1.145 110 F HN -0.107 nan 8.300 nan 0.000 0.505 111 K N 2.259 122.678 120.400 0.031 0.000 2.182 111 K HA 0.677 4.997 4.320 0.000 0.000 0.262 111 K C -1.350 175.286 176.600 0.060 0.000 0.957 111 K CA -0.799 55.492 56.287 0.007 0.000 0.842 111 K CB 2.187 34.658 32.500 -0.048 0.000 1.099 111 K HN 0.319 nan 8.250 nan 0.000 0.438 112 V N 4.481 124.407 119.914 0.020 0.000 2.407 112 V HA 0.378 4.498 4.120 0.000 0.000 0.291 112 V C -0.392 175.651 176.094 -0.084 0.000 1.018 112 V CA -0.714 61.503 62.300 -0.138 0.000 0.842 112 V CB 1.403 33.135 31.823 -0.152 0.000 0.996 112 V HN 0.763 nan 8.190 nan 0.000 0.426 113 M N 4.690 124.192 119.600 -0.163 0.000 2.268 113 M HA 0.623 5.103 4.480 0.000 0.000 0.344 113 M C -1.088 175.126 176.300 -0.144 0.000 1.106 113 M CA -0.695 54.554 55.300 -0.085 0.000 1.010 113 M CB 2.167 34.733 32.600 -0.057 0.000 1.649 113 M HN 0.390 nan 8.290 nan 0.000 0.443 114 V N 4.079 123.916 119.914 -0.127 0.000 2.444 114 V HA 0.307 4.427 4.120 0.000 0.000 0.294 114 V C -0.077 175.928 176.094 -0.147 0.000 1.022 114 V CA -0.840 61.323 62.300 -0.229 0.000 0.850 114 V CB 1.488 32.965 31.823 -0.576 0.000 0.992 114 V HN 0.999 nan 8.190 nan 0.000 0.426 115 N N 3.976 122.629 118.700 -0.078 0.000 2.727 115 N HA -0.209 4.531 4.740 0.000 0.000 0.249 115 N C 1.148 176.643 175.510 -0.025 0.000 1.048 115 N CA 1.546 54.573 53.050 -0.038 0.000 0.714 115 N CB -1.119 37.336 38.487 -0.053 0.000 0.959 115 N HN 1.579 nan 8.380 nan 0.000 0.544 116 G N -1.431 107.358 108.800 -0.019 0.000 2.159 116 G HA2 -0.304 3.656 3.960 0.000 0.000 0.256 116 G HA3 -0.304 3.656 3.960 0.000 0.000 0.256 116 G C 0.030 174.929 174.900 -0.000 0.000 0.977 116 G CA 0.466 45.562 45.100 -0.006 0.000 0.652 116 G HN 0.523 nan 8.290 nan 0.000 0.531 117 I N 0.569 121.137 120.570 -0.002 0.000 2.436 117 I HA 0.398 4.568 4.170 0.000 0.000 0.289 117 I C 0.246 176.389 176.117 0.043 0.000 1.010 117 I CA -1.288 60.026 61.300 0.024 0.000 1.098 117 I CB 1.759 39.782 38.000 0.039 0.000 1.266 117 I HN 0.024 nan 8.210 nan 0.000 0.434 118 L N 5.976 127.227 121.223 0.047 0.000 2.559 118 L HA -0.058 4.282 4.340 0.000 0.000 0.274 118 L C 0.068 177.020 176.870 0.137 0.000 1.205 118 L CA 1.017 55.893 54.840 0.060 0.000 0.907 118 L CB -0.032 42.044 42.059 0.029 0.000 1.153 118 L HN 0.565 nan 8.230 nan 0.000 0.490 119 F N 5.602 125.541 119.950 -0.018 0.000 2.399 119 F HA 0.393 4.920 4.527 -0.000 0.000 0.282 119 F C 0.303 176.145 175.800 0.070 0.000 1.027 119 F CA 0.696 58.706 58.000 0.016 0.000 1.333 119 F CB 0.445 39.425 39.000 -0.033 0.000 1.132 119 F HN 0.253 nan 8.300 nan 0.000 0.590 120 V N 1.300 121.149 119.914 -0.109 0.000 3.178 120 V HA 0.334 4.454 4.120 0.000 0.000 0.302 120 V C -1.734 174.353 176.094 -0.011 0.000 1.262 120 V CA -0.610 61.585 62.300 -0.175 0.000 1.030 120 V CB 2.172 33.836 31.823 -0.267 0.000 1.074 120 V HN 0.403 nan 8.190 nan 0.000 0.438 121 Q N 3.393 123.170 119.800 -0.039 0.000 2.348 121 Q HA 0.650 4.990 4.340 0.000 0.000 0.271 121 Q C -2.011 173.948 176.000 -0.067 0.000 1.067 121 Q CA -0.725 55.010 55.803 -0.112 0.000 0.839 121 Q CB 2.710 31.280 28.738 -0.281 0.000 1.354 121 Q HN 0.736 nan 8.270 nan 0.000 0.447 122 Y N 1.647 121.728 120.300 -0.366 0.000 2.322 122 Y HA 0.423 4.973 4.550 -0.000 0.000 0.324 122 Y C -1.755 173.887 175.900 -0.430 0.000 1.027 122 Y CA -1.329 56.563 58.100 -0.346 0.000 1.179 122 Y CB 1.122 39.187 38.460 -0.658 0.000 1.136 122 Y HN 0.696 nan 8.280 nan 0.000 0.449 123 F N 5.265 124.906 119.950 -0.515 0.000 2.495 123 F HA 0.170 4.697 4.527 -0.000 0.000 0.365 123 F C 0.919 176.454 175.800 -0.441 0.000 1.090 123 F CA 0.041 57.779 58.000 -0.437 0.000 1.235 123 F CB 0.353 39.188 39.000 -0.276 0.000 1.119 123 F HN 0.441 nan 8.300 nan 0.000 0.562 124 H N 4.103 123.197 119.070 0.040 0.000 3.064 124 H HA 0.070 4.626 4.556 0.000 0.000 0.329 124 H C 0.821 176.210 175.328 0.102 0.000 1.020 124 H CA 0.639 56.762 56.048 0.126 0.000 1.402 124 H CB 0.666 30.527 29.762 0.164 0.000 1.379 124 H HN 0.649 nan 8.280 nan 0.000 0.594 125 R N 1.592 122.256 120.500 0.275 0.000 2.344 125 R HA 0.162 4.503 4.340 0.000 0.000 0.209 125 R C 0.222 176.633 176.300 0.186 0.000 0.886 125 R CA 0.228 56.439 56.100 0.186 0.000 1.040 125 R CB 0.904 31.313 30.300 0.181 0.000 1.114 125 R HN 0.402 nan 8.270 nan 0.000 0.547 126 V N -1.535 118.515 119.914 0.228 0.000 3.078 126 V HA 0.573 4.693 4.120 0.000 0.000 0.311 126 V C -2.903 173.264 176.094 0.121 0.000 1.138 126 V CA -3.089 59.301 62.300 0.150 0.000 1.007 126 V CB 2.061 33.963 31.823 0.132 0.000 1.045 126 V HN -0.164 nan 8.190 nan 0.000 0.432 127 P HA 0.218 nan 4.420 nan 0.000 0.266 127 P C 0.362 177.553 177.300 -0.181 0.000 1.215 127 P CA -0.019 63.031 63.100 -0.083 0.000 0.763 127 P CB 0.035 31.695 31.700 -0.066 0.000 0.806 128 F N 2.801 122.633 119.950 -0.196 0.000 2.325 128 F HA -0.150 4.377 4.527 0.000 0.000 0.299 128 F C 2.108 177.848 175.800 -0.101 0.000 1.090 128 F CA 0.915 58.802 58.000 -0.189 0.000 1.392 128 F CB -1.405 37.293 39.000 -0.502 0.000 1.053 128 F HN 0.441 nan 8.300 nan 0.000 0.521 129 H N 0.247 118.989 119.070 -0.547 0.000 2.489 129 H HA 0.056 4.612 4.556 0.000 0.000 0.293 129 H C 1.161 176.433 175.328 -0.094 0.000 1.066 129 H CA 1.046 56.917 56.048 -0.296 0.000 1.305 129 H CB -0.504 29.017 29.762 -0.402 0.000 1.386 129 H HN 0.238 nan 8.280 nan 0.000 0.551 130 R N 1.184 121.295 120.500 -0.648 0.000 2.276 130 R HA 0.129 4.469 4.340 0.000 0.000 0.203 130 R C 0.307 176.540 176.300 -0.112 0.000 1.017 130 R CA 0.024 55.901 56.100 -0.372 0.000 1.010 130 R CB -0.124 29.941 30.300 -0.392 0.000 0.900 130 R HN 0.142 nan 8.270 nan 0.000 0.469 131 V N 3.773 123.686 119.914 -0.002 0.000 2.470 131 V HA -0.014 4.106 4.120 0.000 0.000 0.276 131 V C 0.610 176.762 176.094 0.096 0.000 1.040 131 V CA 0.172 62.536 62.300 0.107 0.000 1.008 131 V CB 1.217 33.205 31.823 0.275 0.000 0.990 131 V HN 0.293 nan 8.190 nan 0.000 0.477 132 D N 1.442 121.860 120.400 0.030 0.000 2.556 132 D HA 0.138 4.778 4.640 0.000 0.000 0.237 132 D C 0.124 176.396 176.300 -0.046 0.000 1.296 132 D CA -0.118 53.884 54.000 0.004 0.000 0.807 132 D CB 0.690 41.463 40.800 -0.046 0.000 1.084 132 D HN 0.453 nan 8.370 nan 0.000 0.510 133 T N 0.820 115.348 114.554 -0.044 0.000 3.032 133 T HA 0.439 4.789 4.350 0.000 0.000 0.312 133 T C -0.982 173.676 174.700 -0.069 0.000 1.078 133 T CA -0.620 61.389 62.100 -0.152 0.000 1.028 133 T CB 2.123 70.721 68.868 -0.449 0.000 1.091 133 T HN 0.162 nan 8.240 nan 0.000 0.457 134 I N 2.312 122.849 120.570 -0.056 0.000 2.377 134 I HA 0.663 4.833 4.170 0.000 0.000 0.293 134 I C -0.634 175.391 176.117 -0.153 0.000 0.987 134 I CA -0.129 61.062 61.300 -0.182 0.000 1.185 134 I CB 1.003 38.928 38.000 -0.125 0.000 1.341 134 I HN 0.560 nan 8.210 nan 0.000 0.455 135 S N 5.626 121.213 115.700 -0.187 0.000 2.542 135 S HA 0.717 5.187 4.470 0.000 0.000 0.293 135 S C -1.009 173.580 174.600 -0.020 0.000 1.089 135 S CA -0.608 57.545 58.200 -0.078 0.000 0.961 135 S CB 2.233 65.387 63.200 -0.076 0.000 1.062 135 S HN 0.415 nan 8.310 nan 0.000 0.483 136 V N 3.085 123.063 119.914 0.107 0.000 2.638 136 V HA 0.646 4.766 4.120 0.000 0.000 0.306 136 V C -0.767 175.393 176.094 0.111 0.000 1.052 136 V CA -0.899 61.462 62.300 0.103 0.000 0.885 136 V CB 1.722 33.619 31.823 0.123 0.000 0.999 136 V HN 1.056 nan 8.190 nan 0.000 0.424 137 N N 2.316 121.078 118.700 0.103 0.000 2.647 137 N HA 0.920 5.660 4.740 0.000 0.000 0.266 137 N C -0.096 175.480 175.510 0.110 0.000 1.373 137 N CA 0.081 53.186 53.050 0.092 0.000 0.807 137 N CB 2.130 40.663 38.487 0.075 0.000 1.513 137 N HN 1.224 nan 8.380 nan 0.000 0.505 138 G N -0.595 108.254 108.800 0.082 0.000 2.482 138 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 138 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 138 G C -0.797 174.142 174.900 0.065 0.000 1.271 138 G CA -0.212 44.942 45.100 0.090 0.000 0.944 138 G HN 0.962 nan 8.290 nan 0.000 0.568 139 S N 1.030 116.784 115.700 0.089 0.000 3.811 139 S HA 0.470 4.941 4.470 0.000 0.000 0.205 139 S C 0.358 174.902 174.600 -0.093 0.000 1.445 139 S CA 0.439 58.647 58.200 0.012 0.000 1.097 139 S CB -0.775 62.443 63.200 0.030 0.000 1.350 139 S HN 1.830 nan 8.310 nan 0.000 0.471 140 V N -0.833 119.005 119.914 -0.126 0.000 3.147 140 V HA 0.654 4.774 4.120 0.000 0.000 0.306 140 V C -1.012 175.010 176.094 -0.120 0.000 1.209 140 V CA -1.160 61.012 62.300 -0.212 0.000 1.023 140 V CB 2.067 33.645 31.823 -0.408 0.000 1.059 140 V HN 0.334 nan 8.190 nan 0.000 0.435 141 Q N 1.506 121.233 119.800 -0.121 0.000 2.365 141 Q HA 0.760 5.100 4.340 0.000 0.000 0.269 141 Q C -1.904 174.004 176.000 -0.152 0.000 1.061 141 Q CA -0.845 54.892 55.803 -0.110 0.000 0.816 141 Q CB 2.328 31.006 28.738 -0.099 0.000 1.325 141 Q HN 0.879 nan 8.270 nan 0.000 0.446 142 L N 2.300 123.433 121.223 -0.149 0.000 2.317 142 L HA 0.391 4.731 4.340 0.000 0.000 0.281 142 L C 0.478 177.238 176.870 -0.184 0.000 1.024 142 L CA -0.352 54.366 54.840 -0.203 0.000 0.810 142 L CB 1.967 43.900 42.059 -0.210 0.000 1.240 142 L HN 0.773 nan 8.230 nan 0.000 0.427 143 S N 1.226 116.787 115.700 -0.232 0.000 2.412 143 S HA 0.127 4.597 4.470 0.000 0.000 0.223 143 S C -0.564 174.038 174.600 0.002 0.000 1.048 143 S CA 0.501 58.629 58.200 -0.119 0.000 0.954 143 S CB 0.302 63.426 63.200 -0.126 0.000 0.840 143 S HN 0.616 nan 8.310 nan 0.000 0.503 144 Y N -1.151 119.064 120.300 -0.142 0.000 2.641 144 Y HA 0.698 5.248 4.550 0.000 0.000 0.333 144 Y C -1.874 173.955 175.900 -0.117 0.000 1.174 144 Y CA -1.605 56.430 58.100 -0.109 0.000 1.057 144 Y CB 0.558 38.974 38.460 -0.074 0.000 1.322 144 Y HN -0.096 nan 8.280 nan 0.000 0.457 145 I N 3.455 124.108 120.570 0.139 0.000 2.447 145 I HA 0.603 4.774 4.170 0.000 0.000 0.287 145 I C -0.641 175.489 176.117 0.021 0.000 1.023 145 I CA -0.646 60.666 61.300 0.020 0.000 1.083 145 I CB 2.127 40.115 38.000 -0.020 0.000 1.245 145 I HN 0.831 nan 8.210 nan 0.000 0.434 146 S N 5.186 120.838 115.700 -0.080 0.000 2.634 146 S HA 0.800 5.270 4.470 0.000 0.000 0.296 146 S C -1.023 173.320 174.600 -0.428 0.000 1.104 146 S CA -0.667 57.444 58.200 -0.149 0.000 0.920 146 S CB 1.964 65.208 63.200 0.073 0.000 1.111 146 S HN 0.298 nan 8.310 nan 0.000 0.493 147 F N 1.024 121.070 119.950 0.159 0.000 2.547 147 F HA 0.586 5.113 4.527 0.000 0.000 0.316 147 F C 0.203 176.069 175.800 0.110 0.000 1.121 147 F CA -0.511 57.582 58.000 0.156 0.000 0.911 147 F CB 2.248 41.334 39.000 0.144 0.000 1.179 147 F HN 0.844 nan 8.300 nan 0.000 0.443 148 Q N 0.000 119.962 119.800 0.269 0.000 2.315 148 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 148 Q CA 0.000 55.911 55.803 0.180 0.000 1.022 148 Q CB 0.000 28.811 28.738 0.122 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481