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 1lp9_1_E DATA FIRST_RESID 0 DATA SEQUENCE MDSVTQTEGL VTLTEGLPVM LNcTYQSTYS PFLFWYVQHL NEAPKLLLKS DATA SEQUENCE FTDNKRPEHQ XGFHATLHKS SSSFHLQKSS AQLSDSALYY cALFXXLASS DATA SEQUENCE SFSKLVFGQG TSLSVVPNIQ NPEPAVYQLK XXDPRSQDST LcLFTDFDSQ DATA SEQUENCE INVPKTMESG TFITDKTVLD MKAMDSKSNG AIAWSNQTSF TcQDIFKET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 0 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 1 D N 1.605 122.009 120.400 0.007 0.000 3.038 1 D HA -0.064 4.578 4.640 0.004 0.000 0.229 1 D C -1.310 175.008 176.300 0.030 0.000 1.182 1 D CA 1.516 55.528 54.000 0.019 0.000 0.852 1 D CB -1.246 39.559 40.800 0.008 0.000 0.932 1 D HN 0.867 nan 8.370 nan 0.000 0.406 2 S N -2.010 113.722 115.700 0.053 0.000 2.638 2 S HA 0.821 5.294 4.470 0.004 0.000 0.274 2 S C -0.613 174.041 174.600 0.091 0.000 1.157 2 S CA -0.897 57.337 58.200 0.057 0.000 0.826 2 S CB 3.110 66.337 63.200 0.045 0.000 1.139 2 S HN 0.052 nan 8.310 nan 0.000 0.474 3 V N 0.873 120.835 119.914 0.080 0.000 2.789 3 V HA 0.754 4.876 4.120 0.004 0.000 0.311 3 V C -0.714 175.432 176.094 0.086 0.000 1.073 3 V CA -0.387 61.971 62.300 0.096 0.000 0.921 3 V CB 2.267 34.127 31.823 0.062 0.000 1.009 3 V HN 1.079 nan 8.190 nan 0.000 0.426 4 T N 4.368 118.979 114.554 0.094 0.000 2.881 4 T HA 0.518 4.870 4.350 0.004 0.000 0.291 4 T C -0.727 174.037 174.700 0.107 0.000 0.990 4 T CA -0.470 61.681 62.100 0.086 0.000 0.976 4 T CB 1.403 70.313 68.868 0.069 0.000 0.970 4 T HN 0.672 nan 8.240 nan 0.000 0.438 5 Q N 0.972 120.834 119.800 0.103 0.000 2.359 5 Q HA 0.488 4.830 4.340 0.004 0.000 0.275 5 Q C -0.270 175.795 176.000 0.108 0.000 1.082 5 Q CA -1.002 54.880 55.803 0.132 0.000 0.849 5 Q CB 1.579 30.399 28.738 0.136 0.000 1.377 5 Q HN 0.504 nan 8.270 nan 0.000 0.452 6 T N 1.925 116.549 114.554 0.116 0.000 2.905 6 T HA -0.050 4.302 4.350 0.004 0.000 0.299 6 T C -0.130 174.606 174.700 0.060 0.000 1.024 6 T CA 0.627 62.769 62.100 0.070 0.000 1.151 6 T CB 0.158 69.060 68.868 0.056 0.000 0.987 6 T HN 0.373 nan 8.240 nan 0.000 0.535 7 E N 1.484 121.709 120.200 0.042 0.000 2.277 7 E HA 0.501 4.853 4.350 0.004 0.000 0.274 7 E C 0.626 177.242 176.600 0.028 0.000 1.022 7 E CA -0.039 56.382 56.400 0.035 0.000 0.853 7 E CB 0.727 30.445 29.700 0.031 0.000 1.086 7 E HN 0.914 nan 8.360 nan 0.000 0.397 8 G N 1.749 110.565 108.800 0.026 0.000 2.660 8 G HA2 -0.216 3.746 3.960 0.004 0.000 0.247 8 G HA3 -0.216 3.746 3.960 0.004 0.000 0.247 8 G C -1.218 173.696 174.900 0.024 0.000 1.328 8 G CA -0.355 44.758 45.100 0.023 0.000 0.884 8 G HN 0.577 nan 8.290 nan 0.000 0.531 9 L N -0.231 121.006 121.223 0.024 0.000 2.326 9 L HA 0.699 5.041 4.340 0.004 0.000 0.278 9 L C 0.389 177.272 176.870 0.023 0.000 1.092 9 L CA -0.496 54.361 54.840 0.027 0.000 0.810 9 L CB 1.572 43.650 42.059 0.031 0.000 1.153 9 L HN 0.746 nan 8.230 nan 0.000 0.439 10 V N 4.721 124.648 119.914 0.022 0.000 2.347 10 V HA 0.428 4.550 4.120 0.004 0.000 0.280 10 V C 0.105 176.207 176.094 0.014 0.000 1.021 10 V CA -0.412 61.894 62.300 0.010 0.000 0.847 10 V CB 1.256 33.076 31.823 -0.006 0.000 0.990 10 V HN 0.901 nan 8.190 nan 0.000 0.444 11 T N 6.672 121.233 114.554 0.013 0.000 2.794 11 T HA 0.727 5.079 4.350 0.004 0.000 0.280 11 T C -0.771 173.933 174.700 0.006 0.000 0.987 11 T CA -0.291 61.819 62.100 0.017 0.000 0.993 11 T CB 1.389 70.272 68.868 0.025 0.000 0.939 11 T HN 0.402 nan 8.240 nan 0.000 0.449 12 L N 2.761 123.987 121.223 0.006 0.000 2.493 12 L HA 0.526 4.868 4.340 0.004 0.000 0.265 12 L C -0.283 176.586 176.870 -0.002 0.000 0.954 12 L CA -0.223 54.614 54.840 -0.005 0.000 0.844 12 L CB 2.218 44.266 42.059 -0.018 0.000 1.302 12 L HN 0.578 nan 8.230 nan 0.000 0.405 13 T N 3.182 117.733 114.554 -0.006 0.000 2.884 13 T HA 0.264 4.616 4.350 0.004 0.000 0.298 13 T C -0.390 174.302 174.700 -0.012 0.000 0.998 13 T CA -0.278 61.818 62.100 -0.006 0.000 1.124 13 T CB 0.354 69.218 68.868 -0.006 0.000 0.931 13 T HN 0.718 nan 8.240 nan 0.000 0.531 14 E N 1.590 121.784 120.200 -0.010 0.000 2.568 14 E HA 0.213 4.565 4.350 0.004 0.000 0.262 14 E C 1.159 177.746 176.600 -0.021 0.000 0.961 14 E CA 0.179 56.571 56.400 -0.014 0.000 0.945 14 E CB -0.153 29.540 29.700 -0.011 0.000 0.924 14 E HN 0.867 nan 8.360 nan 0.000 0.467 15 G N 2.605 111.387 108.800 -0.030 0.000 2.234 15 G HA2 -0.263 3.699 3.960 0.004 0.000 0.235 15 G HA3 -0.263 3.699 3.960 0.004 0.000 0.235 15 G C 0.152 175.029 174.900 -0.037 0.000 0.997 15 G CA 0.101 45.181 45.100 -0.033 0.000 0.623 15 G HN 0.442 nan 8.290 nan 0.000 0.514 16 L N 1.577 122.777 121.223 -0.037 0.000 2.399 16 L HA 0.503 4.845 4.340 0.004 0.000 0.265 16 L C -2.012 174.824 176.870 -0.056 0.000 1.089 16 L CA -2.309 52.508 54.840 -0.039 0.000 0.802 16 L CB 1.125 43.165 42.059 -0.031 0.000 1.180 16 L HN -0.120 nan 8.230 nan 0.000 0.454 17 P HA 0.066 nan 4.420 nan 0.000 0.271 17 P C -0.693 176.553 177.300 -0.091 0.000 1.216 17 P CA -0.214 62.842 63.100 -0.074 0.000 0.771 17 P CB 0.696 32.364 31.700 -0.053 0.000 0.864 18 V N 4.823 124.660 119.914 -0.128 0.000 2.530 18 V HA 0.374 4.497 4.120 0.004 0.000 0.282 18 V C 0.342 176.340 176.094 -0.161 0.000 1.048 18 V CA 0.287 62.502 62.300 -0.143 0.000 0.997 18 V CB 0.708 32.437 31.823 -0.157 0.000 0.987 18 V HN 0.542 nan 8.190 nan 0.000 0.477 19 M N 7.591 127.097 119.600 -0.155 0.000 2.150 19 M HA 0.522 5.004 4.480 0.004 0.000 0.255 19 M C -1.865 174.336 176.300 -0.165 0.000 0.963 19 M CA 0.070 55.275 55.300 -0.159 0.000 1.033 19 M CB 1.099 33.629 32.600 -0.117 0.000 2.007 19 M HN 0.443 nan 8.290 nan 0.000 0.462 20 L N 4.213 125.317 121.223 -0.199 0.000 2.333 20 L HA 0.613 4.955 4.340 0.004 0.000 0.280 20 L C -0.257 176.635 176.870 0.037 0.000 1.004 20 L CA -0.913 53.861 54.840 -0.110 0.000 0.820 20 L CB 1.704 43.658 42.059 -0.177 0.000 1.247 20 L HN 0.594 nan 8.230 nan 0.000 0.416 21 N N 1.771 120.499 118.700 0.047 0.000 2.499 21 N HA 0.312 5.054 4.740 0.004 0.000 0.281 21 N C -0.888 174.863 175.510 0.402 0.000 1.098 21 N CA -0.201 52.898 53.050 0.082 0.000 0.979 21 N CB 2.009 40.413 38.487 -0.138 0.000 1.121 21 N HN 0.539 nan 8.380 nan 0.000 0.466 22 c N 2.060 121.047 118.600 0.645 0.000 2.516 22 c HA 0.647 5.219 4.570 0.004 0.000 0.338 22 c C -0.179 174.138 174.090 0.379 0.000 1.132 22 c CA -0.356 56.222 56.329 0.416 0.000 1.310 22 c CB -0.085 42.592 42.510 0.279 0.000 1.898 22 c HN 0.875 nan 8.230 nan 0.000 0.452 23 T N 2.699 117.403 114.554 0.250 0.000 2.916 23 T HA 0.905 5.257 4.350 0.004 0.000 0.292 23 T C -0.929 173.858 174.700 0.145 0.000 1.064 23 T CA -0.478 61.706 62.100 0.139 0.000 1.011 23 T CB 1.797 70.700 68.868 0.058 0.000 1.152 23 T HN 1.293 nan 8.240 nan 0.000 0.510 24 Y N -1.605 118.708 120.300 0.022 0.000 2.670 24 Y HA 0.736 5.289 4.550 0.004 0.000 0.334 24 Y C -1.526 174.363 175.900 -0.019 0.000 1.185 24 Y CA -1.377 56.719 58.100 -0.007 0.000 1.053 24 Y CB 1.388 39.828 38.460 -0.034 0.000 1.298 24 Y HN 0.714 nan 8.280 nan 0.000 0.459 25 Q N 1.455 121.343 119.800 0.146 0.000 2.310 25 Q HA 0.621 4.964 4.340 0.004 0.000 0.270 25 Q C -1.474 174.624 176.000 0.164 0.000 1.025 25 Q CA -0.944 54.900 55.803 0.069 0.000 0.772 25 Q CB 2.425 31.166 28.738 0.006 0.000 1.253 25 Q HN 0.717 nan 8.270 nan 0.000 0.450 26 S N 0.721 116.520 115.700 0.164 0.000 2.521 26 S HA 0.349 4.821 4.470 0.004 0.000 0.295 26 S C 0.484 175.056 174.600 -0.046 0.000 1.098 26 S CA -0.396 57.854 58.200 0.083 0.000 0.999 26 S CB 1.564 64.837 63.200 0.122 0.000 1.034 26 S HN 0.622 nan 8.310 nan 0.000 0.483 27 T N 3.500 117.960 114.554 -0.156 0.000 2.812 27 T HA 0.111 4.463 4.350 0.004 0.000 0.264 27 T C -0.129 174.223 174.700 -0.579 0.000 1.042 27 T CA 1.478 63.322 62.100 -0.426 0.000 1.140 27 T CB -0.197 68.284 68.868 -0.644 0.000 0.870 27 T HN 0.645 nan 8.240 nan 0.000 0.445 28 Y N 0.162 120.463 120.300 0.000 0.000 2.654 28 Y HA 0.522 5.075 4.550 0.004 0.000 0.327 28 Y C 0.738 176.612 175.900 -0.044 0.000 1.122 28 Y CA -1.373 56.724 58.100 -0.005 0.000 1.227 28 Y CB 0.694 39.163 38.460 0.014 0.000 1.370 28 Y HN -0.179 nan 8.280 nan 0.000 0.528 29 S N 3.086 118.852 115.700 0.110 0.000 2.626 29 S HA 0.057 4.529 4.470 0.004 0.000 0.303 29 S C -2.457 171.932 174.600 -0.351 0.000 1.256 29 S CA -1.084 57.049 58.200 -0.112 0.000 1.069 29 S CB -0.198 62.937 63.200 -0.108 0.000 0.807 29 S HN 0.225 nan 8.310 nan 0.000 0.500 30 P HA 0.391 nan 4.420 nan 0.000 0.279 30 P C -1.118 175.532 177.300 -1.083 0.000 1.239 30 P CA -0.226 62.491 63.100 -0.638 0.000 0.789 30 P CB 0.271 31.563 31.700 -0.679 0.000 0.933 31 F N 2.039 121.798 119.950 -0.320 0.000 2.579 31 F HA 0.447 4.977 4.527 0.005 0.000 0.325 31 F C -0.177 175.324 175.800 -0.498 0.000 1.162 31 F CA -0.644 57.101 58.000 -0.424 0.000 0.946 31 F CB 1.440 40.411 39.000 -0.049 0.000 1.211 31 F HN 0.002 nan 8.300 nan 0.000 0.447 32 L N 3.157 123.837 121.223 -0.905 0.000 2.333 32 L HA 0.739 5.082 4.340 0.004 0.000 0.263 32 L C -1.216 174.944 176.870 -1.185 0.000 1.014 32 L CA -0.619 53.731 54.840 -0.817 0.000 0.820 32 L CB 2.083 43.584 42.059 -0.930 0.000 1.352 32 L HN 0.367 nan 8.230 nan 0.000 0.421 33 F N -0.889 119.020 119.950 -0.068 0.000 2.608 33 F HA 0.449 4.979 4.527 0.006 0.000 0.309 33 F C -1.214 174.716 175.800 0.217 0.000 1.103 33 F CA -0.611 57.484 58.000 0.159 0.000 0.954 33 F CB 1.498 40.580 39.000 0.137 0.000 1.267 33 F HN 0.242 nan 8.300 nan 0.000 0.444 34 W N 2.004 123.554 121.300 0.416 0.000 2.469 34 W HA 0.621 5.283 4.660 0.003 0.000 0.320 34 W C -1.140 175.538 176.519 0.266 0.000 1.086 34 W CA -0.492 57.048 57.345 0.325 0.000 1.211 34 W CB 1.081 30.618 29.460 0.129 0.000 1.298 34 W HN 0.294 nan 8.180 nan 0.000 0.525 35 Y N 1.729 122.311 120.300 0.471 0.000 2.509 35 Y HA 0.650 5.202 4.550 0.002 0.000 0.341 35 Y C -0.306 175.758 175.900 0.274 0.000 1.038 35 Y CA -1.269 57.032 58.100 0.335 0.000 1.089 35 Y CB 1.901 40.590 38.460 0.381 0.000 1.241 35 Y HN 0.115 nan 8.280 nan 0.000 0.468 36 V N 3.576 123.595 119.914 0.175 0.000 2.735 36 V HA 0.520 4.642 4.120 0.004 0.000 0.310 36 V C -1.438 174.617 176.094 -0.066 0.000 1.061 36 V CA -0.461 61.749 62.300 -0.149 0.000 0.913 36 V CB 1.935 33.510 31.823 -0.415 0.000 1.005 36 V HN 0.831 nan 8.190 nan 0.000 0.428 37 Q N 5.188 124.879 119.800 -0.181 0.000 2.303 37 Q HA 0.407 4.749 4.340 0.004 0.000 0.267 37 Q C -1.401 174.485 176.000 -0.190 0.000 1.011 37 Q CA -0.664 55.101 55.803 -0.064 0.000 0.740 37 Q CB 1.112 29.893 28.738 0.071 0.000 1.250 37 Q HN 0.896 nan 8.270 nan 0.000 0.458 38 H N 3.930 122.965 119.070 -0.059 0.000 2.610 38 H HA 0.006 4.564 4.556 0.003 0.000 0.336 38 H C 1.328 176.650 175.328 -0.009 0.000 1.087 38 H CA -0.200 55.826 56.048 -0.037 0.000 1.405 38 H CB 1.693 31.448 29.762 -0.012 0.000 1.460 38 H HN 0.674 nan 8.280 nan 0.000 0.538 39 L N 3.419 124.696 121.223 0.090 0.000 2.352 39 L HA -0.400 3.942 4.340 0.004 0.000 0.247 39 L C 1.036 177.938 176.870 0.053 0.000 1.123 39 L CA 2.107 56.983 54.840 0.060 0.000 0.824 39 L CB -0.668 41.430 42.059 0.065 0.000 0.987 39 L HN 0.687 nan 8.230 nan 0.000 0.426 40 N N 0.138 118.871 118.700 0.055 0.000 2.320 40 N HA 0.140 4.882 4.740 0.004 0.000 0.237 40 N C -0.205 175.330 175.510 0.042 0.000 1.129 40 N CA 0.103 53.177 53.050 0.040 0.000 0.854 40 N CB 0.177 38.683 38.487 0.032 0.000 1.083 40 N HN 0.631 nan 8.380 nan 0.000 0.504 41 E N 0.039 120.274 120.200 0.059 0.000 2.285 41 E HA 0.650 5.003 4.350 0.004 0.000 0.254 41 E C -0.390 176.242 176.600 0.053 0.000 1.011 41 E CA -0.960 55.475 56.400 0.060 0.000 0.873 41 E CB 1.444 31.198 29.700 0.090 0.000 1.229 41 E HN 0.092 nan 8.360 nan 0.000 0.422 42 A N 1.494 124.344 122.820 0.050 0.000 2.316 42 A HA 0.463 4.785 4.320 0.004 0.000 0.284 42 A C -2.322 175.302 177.584 0.066 0.000 1.115 42 A CA -1.350 50.712 52.037 0.042 0.000 0.812 42 A CB -0.051 18.970 19.000 0.034 0.000 1.064 42 A HN 0.257 nan 8.150 nan 0.000 0.489 43 P HA 0.276 nan 4.420 nan 0.000 0.269 43 P C -0.880 176.533 177.300 0.188 0.000 1.209 43 P CA 0.084 63.255 63.100 0.118 0.000 0.776 43 P CB 0.454 32.162 31.700 0.013 0.000 0.876 44 K N 1.503 122.032 120.400 0.215 0.000 2.502 44 K HA 0.552 4.874 4.320 0.004 0.000 0.257 44 K C -1.136 175.363 176.600 -0.168 0.000 0.938 44 K CA -1.305 55.045 56.287 0.107 0.000 0.819 44 K CB 1.165 33.693 32.500 0.046 0.000 1.333 44 K HN 0.149 nan 8.250 nan 0.000 0.434 45 L N 2.688 123.574 121.223 -0.561 0.000 2.499 45 L HA 0.057 4.399 4.340 0.004 0.000 0.273 45 L C 0.220 176.786 176.870 -0.506 0.000 1.195 45 L CA 0.027 54.270 54.840 -0.996 0.000 0.882 45 L CB 0.702 42.325 42.059 -0.726 0.000 1.133 45 L HN 0.922 nan 8.230 nan 0.000 0.483 46 L N 5.606 126.595 121.223 -0.391 0.000 2.519 46 L HA 0.469 4.811 4.340 0.004 0.000 0.194 46 L C -0.415 176.347 176.870 -0.180 0.000 1.072 46 L CA 0.708 55.302 54.840 -0.410 0.000 0.845 46 L CB 0.306 42.254 42.059 -0.186 0.000 1.138 46 L HN 0.678 nan 8.230 nan 0.000 0.487 47 L N -3.103 118.168 121.223 0.080 0.000 2.600 47 L HA 0.603 4.945 4.340 0.004 0.000 0.257 47 L C -1.367 175.691 176.870 0.312 0.000 1.048 47 L CA -0.956 54.011 54.840 0.213 0.000 0.869 47 L CB 1.495 43.695 42.059 0.234 0.000 1.482 47 L HN -0.149 nan 8.230 nan 0.000 0.408 48 K N -0.355 120.199 120.400 0.256 0.000 2.318 48 K HA 0.527 4.849 4.320 0.004 0.000 0.249 48 K C 0.183 176.726 176.600 -0.096 0.000 0.942 48 K CA -0.147 56.144 56.287 0.007 0.000 0.808 48 K CB 2.030 34.689 32.500 0.265 0.000 1.189 48 K HN 0.788 nan 8.250 nan 0.000 0.428 49 S N 0.984 116.283 115.700 -0.668 0.000 2.607 49 S HA 0.069 4.541 4.470 0.004 0.000 0.224 49 S C 0.509 174.901 174.600 -0.347 0.000 0.969 49 S CA -0.115 57.735 58.200 -0.583 0.000 0.927 49 S CB -0.521 61.921 63.200 -1.265 0.000 0.772 49 S HN 0.412 nan 8.310 nan 0.000 0.533 50 F N 1.973 121.893 119.950 -0.050 0.000 2.239 50 F HA 0.363 4.892 4.527 0.003 0.000 0.288 50 F C 1.686 177.517 175.800 0.051 0.000 1.225 50 F CA 0.219 58.243 58.000 0.039 0.000 1.162 50 F CB -0.315 38.724 39.000 0.064 0.000 1.484 50 F HN 0.071 nan 8.300 nan 0.000 0.512 51 T N 2.767 117.526 114.554 0.341 0.000 2.781 51 T HA -0.192 4.160 4.350 0.004 0.000 0.476 51 T C -0.750 174.027 174.700 0.129 0.000 0.785 51 T CA 0.521 62.728 62.100 0.178 0.000 2.497 51 T CB -1.834 67.120 68.868 0.143 0.000 1.663 51 T HN 1.076 nan 8.240 nan 0.000 0.547 52 D N 3.720 124.187 120.400 0.113 0.000 10.582 52 D HA -0.233 4.409 4.640 0.004 0.000 0.328 52 D C 0.544 176.875 176.300 0.051 0.000 3.012 52 D CA 1.207 55.251 54.000 0.073 0.000 2.655 52 D CB -0.566 40.269 40.800 0.058 0.000 1.141 52 D HN 0.880 nan 8.370 nan 0.000 0.896 53 N N 2.387 121.106 118.700 0.033 0.000 1.194 53 N HA -0.251 4.491 4.740 0.004 0.000 0.131 53 N C 0.111 175.611 175.510 -0.016 0.000 0.688 53 N CA 1.615 54.669 53.050 0.007 0.000 0.927 53 N CB -0.910 37.583 38.487 0.008 0.000 1.224 53 N HN 0.778 nan 8.380 nan 0.000 0.529 54 K N 1.597 121.972 120.400 -0.041 0.000 3.202 54 K HA 0.292 4.614 4.320 0.004 0.000 0.206 54 K C -0.303 176.296 176.600 -0.001 0.000 1.142 54 K CA 0.068 56.316 56.287 -0.066 0.000 0.979 54 K CB 0.772 33.175 32.500 -0.161 0.000 0.863 54 K HN 0.335 nan 8.250 nan 0.000 0.479 55 R N 0.786 121.317 120.500 0.051 0.000 2.655 55 R HA 0.192 4.535 4.340 0.004 0.000 0.261 55 R C -2.320 174.053 176.300 0.121 0.000 1.624 55 R CA -1.229 54.929 56.100 0.097 0.000 1.655 55 R CB 1.262 31.599 30.300 0.062 0.000 1.356 55 R HN -0.015 nan 8.270 nan 0.000 0.684 56 P HA -0.047 nan 4.420 nan 0.000 0.200 56 P C -0.714 176.694 177.300 0.179 0.000 1.186 56 P CA 0.493 63.697 63.100 0.174 0.000 0.896 56 P CB 0.357 32.172 31.700 0.191 0.000 0.729 57 E N -4.523 115.805 120.200 0.214 0.000 8.961 57 E HA -0.184 4.168 4.350 0.004 0.000 0.534 57 E C 0.075 176.833 176.600 0.264 0.000 1.431 57 E CA 0.491 57.029 56.400 0.229 0.000 2.555 57 E CB -1.452 28.391 29.700 0.237 0.000 1.011 57 E HN 0.475 nan 8.360 nan 0.000 0.269 58 H N -0.586 118.587 119.070 0.172 0.000 3.539 58 H HA 0.415 4.973 4.556 0.003 0.000 0.134 58 H C -0.143 175.283 175.328 0.163 0.000 1.139 58 H CA 0.897 57.045 56.048 0.166 0.000 1.031 58 H CB 0.781 30.646 29.762 0.172 0.000 1.174 58 H HN 0.378 nan 8.280 nan 0.000 0.297 62 F N 3.248 123.259 119.950 0.100 0.000 2.450 62 F HA 0.569 5.098 4.527 0.004 0.000 0.339 62 F C 1.253 177.119 175.800 0.109 0.000 1.146 62 F CA 0.298 58.310 58.000 0.019 0.000 1.267 62 F CB 0.696 39.683 39.000 -0.023 0.000 1.178 62 F HN 0.368 nan 8.300 nan 0.000 0.585 63 H N -0.105 119.026 119.070 0.102 0.000 3.014 63 H HA 0.816 5.374 4.556 0.003 0.000 0.337 63 H C -1.984 173.300 175.328 -0.074 0.000 1.320 63 H CA -1.554 54.514 56.048 0.034 0.000 1.128 63 H CB 1.094 30.873 29.762 0.028 0.000 1.862 63 H HN 0.742 nan 8.280 nan 0.000 0.536 64 A N 1.177 123.974 122.820 -0.038 0.000 2.517 64 A HA 0.550 4.872 4.320 0.004 0.000 0.297 64 A C -1.048 176.555 177.584 0.032 0.000 1.050 64 A CA -0.623 51.277 52.037 -0.229 0.000 0.694 64 A CB 1.835 20.385 19.000 -0.750 0.000 1.277 64 A HN 0.656 nan 8.150 nan 0.000 0.400 65 T N 2.295 116.891 114.554 0.069 0.000 2.771 65 T HA 0.479 4.831 4.350 0.004 0.000 0.281 65 T C -0.397 174.378 174.700 0.126 0.000 0.982 65 T CA -0.185 61.965 62.100 0.083 0.000 0.978 65 T CB 0.881 69.738 68.868 -0.018 0.000 0.930 65 T HN 0.665 nan 8.240 nan 0.000 0.447 66 L N 5.125 126.436 121.223 0.146 0.000 2.281 66 L HA 0.309 4.651 4.340 0.004 0.000 0.285 66 L C -0.390 176.393 176.870 -0.146 0.000 1.074 66 L CA 0.029 54.931 54.840 0.104 0.000 0.817 66 L CB 0.057 42.051 42.059 -0.108 0.000 1.168 66 L HN 0.628 nan 8.230 nan 0.000 0.434 67 H N 5.562 124.691 119.070 0.097 0.000 2.691 67 H HA 0.220 4.778 4.556 0.004 0.000 0.281 67 H C 0.325 175.677 175.328 0.041 0.000 1.121 67 H CA -0.413 55.662 56.048 0.045 0.000 1.254 67 H CB 1.050 30.821 29.762 0.014 0.000 1.390 67 H HN 0.716 nan 8.280 nan 0.000 0.491 68 K N 1.091 121.560 120.400 0.115 0.000 2.097 68 K HA -0.143 4.179 4.320 0.004 0.000 0.206 68 K C 2.065 178.692 176.600 0.045 0.000 1.049 68 K CA 1.515 57.860 56.287 0.096 0.000 0.933 68 K CB 0.248 32.771 32.500 0.038 0.000 0.717 68 K HN 0.422 nan 8.250 nan 0.000 0.442 69 S N 0.994 116.723 115.700 0.049 0.000 2.370 69 S HA -0.147 4.325 4.470 0.004 0.000 0.226 69 S C 1.946 176.532 174.600 -0.024 0.000 1.033 69 S CA 1.600 59.809 58.200 0.014 0.000 1.011 69 S CB -0.340 62.877 63.200 0.028 0.000 0.852 69 S HN 0.298 nan 8.310 nan 0.000 0.457 70 S N -0.159 115.528 115.700 -0.022 0.000 2.568 70 S HA 0.400 4.872 4.470 0.004 0.000 0.232 70 S C 0.366 174.879 174.600 -0.145 0.000 0.975 70 S CA 0.056 58.215 58.200 -0.068 0.000 0.949 70 S CB -0.361 62.806 63.200 -0.054 0.000 0.829 70 S HN 0.396 nan 8.310 nan 0.000 0.479 71 S N 1.256 116.832 115.700 -0.207 0.000 3.447 71 S HA -0.127 4.345 4.470 0.004 0.000 0.371 71 S C -0.058 174.302 174.600 -0.399 0.000 0.951 71 S CA 0.611 58.447 58.200 -0.606 0.000 1.269 71 S CB -1.831 60.716 63.200 -1.089 0.000 0.919 71 S HN 0.727 nan 8.310 nan 0.000 0.516 72 S N 0.778 116.479 115.700 0.002 0.000 2.513 72 S HA 0.802 5.274 4.470 0.004 0.000 0.299 72 S C -0.661 174.062 174.600 0.206 0.000 1.087 72 S CA -0.542 57.646 58.200 -0.021 0.000 1.012 72 S CB 1.459 64.484 63.200 -0.291 0.000 1.044 72 S HN 0.427 nan 8.310 nan 0.000 0.485 73 F N 2.709 122.650 119.950 -0.015 0.000 2.577 73 F HA 0.331 4.860 4.527 0.003 0.000 0.359 73 F C -0.361 175.681 175.800 0.402 0.000 1.535 73 F CA -0.642 57.444 58.000 0.143 0.000 1.093 73 F CB -0.139 38.933 39.000 0.121 0.000 1.613 73 F HN 0.702 nan 8.300 nan 0.000 0.558 74 H N 1.544 120.754 119.070 0.233 0.000 2.848 74 H HA 0.268 4.826 4.556 0.003 0.000 0.341 74 H C -0.236 174.998 175.328 -0.157 0.000 1.060 74 H CA -0.597 55.537 56.048 0.143 0.000 1.444 74 H CB 1.227 31.039 29.762 0.084 0.000 1.446 74 H HN 0.292 nan 8.280 nan 0.000 0.583 75 L N 3.529 124.578 121.223 -0.290 0.000 2.319 75 L HA 0.155 4.497 4.340 0.004 0.000 0.280 75 L C -0.543 176.027 176.870 -0.500 0.000 1.099 75 L CA 0.253 54.577 54.840 -0.861 0.000 0.828 75 L CB 0.556 41.536 42.059 -1.799 0.000 1.150 75 L HN 0.674 nan 8.230 nan 0.000 0.442 76 Q N 4.761 124.263 119.800 -0.496 0.000 2.451 76 Q HA 0.623 4.965 4.340 0.004 0.000 0.281 76 Q C -1.373 174.332 176.000 -0.492 0.000 1.099 76 Q CA -1.095 54.423 55.803 -0.475 0.000 0.806 76 Q CB 2.969 31.377 28.738 -0.550 0.000 1.419 76 Q HN 0.529 nan 8.270 nan 0.000 0.427 77 K N -0.151 120.051 120.400 -0.330 0.000 2.569 77 K HA 0.292 4.615 4.320 0.004 0.000 0.259 77 K C -0.365 176.143 176.600 -0.153 0.000 0.932 77 K CA -0.192 55.919 56.287 -0.294 0.000 0.833 77 K CB 1.675 33.760 32.500 -0.692 0.000 1.340 77 K HN 0.588 nan 8.250 nan 0.000 0.429 78 S N 0.491 116.151 115.700 -0.066 0.000 2.368 78 S HA -0.060 4.412 4.470 0.004 0.000 0.224 78 S C 0.544 175.097 174.600 -0.078 0.000 1.029 78 S CA 0.897 59.070 58.200 -0.044 0.000 0.988 78 S CB -0.016 63.171 63.200 -0.023 0.000 0.838 78 S HN 0.510 nan 8.310 nan 0.000 0.462 79 S N 0.577 116.211 115.700 -0.110 0.000 2.746 79 S HA 0.661 5.133 4.470 0.004 0.000 0.273 79 S C -0.456 174.074 174.600 -0.118 0.000 1.172 79 S CA -0.785 57.359 58.200 -0.094 0.000 1.116 79 S CB 0.701 63.859 63.200 -0.069 0.000 1.057 79 S HN 0.438 nan 8.310 nan 0.000 0.483 80 A N 4.538 127.295 122.820 -0.105 0.000 2.498 80 A HA 0.470 4.792 4.320 0.004 0.000 0.239 80 A C 0.398 177.954 177.584 -0.046 0.000 1.068 80 A CA -0.051 51.933 52.037 -0.089 0.000 0.766 80 A CB 0.158 19.125 19.000 -0.056 0.000 1.003 80 A HN 0.858 nan 8.150 nan 0.000 0.497 81 Q N 1.903 121.692 119.800 -0.019 0.000 2.399 81 Q HA 0.554 4.896 4.340 0.004 0.000 0.276 81 Q C 0.064 176.094 176.000 0.049 0.000 1.098 81 Q CA -0.951 54.858 55.803 0.010 0.000 0.827 81 Q CB 1.220 29.963 28.738 0.009 0.000 1.386 81 Q HN 0.564 nan 8.270 nan 0.000 0.443 82 L N 0.849 122.097 121.223 0.042 0.000 2.129 82 L HA -0.242 4.100 4.340 0.004 0.000 0.212 82 L C 2.332 179.260 176.870 0.096 0.000 1.087 82 L CA 1.978 56.851 54.840 0.055 0.000 0.757 82 L CB -0.601 41.478 42.059 0.032 0.000 0.896 82 L HN 0.835 nan 8.230 nan 0.000 0.434 83 S N -1.737 114.026 115.700 0.105 0.000 2.507 83 S HA -0.119 4.353 4.470 0.004 0.000 0.235 83 S C 1.262 176.035 174.600 0.289 0.000 0.988 83 S CA 0.799 59.089 58.200 0.151 0.000 0.944 83 S CB -0.297 62.963 63.200 0.100 0.000 0.762 83 S HN 0.398 nan 8.310 nan 0.000 0.526 84 D N 1.791 122.357 120.400 0.277 0.000 2.347 84 D HA 0.121 4.763 4.640 0.004 0.000 0.213 84 D C 0.059 176.574 176.300 0.358 0.000 0.985 84 D CA 0.252 54.498 54.000 0.409 0.000 0.879 84 D CB -0.159 40.865 40.800 0.374 0.000 0.919 84 D HN 0.310 nan 8.370 nan 0.000 0.526 85 S N 0.714 116.558 115.700 0.241 0.000 2.596 85 S HA 0.353 4.825 4.470 0.004 0.000 0.298 85 S C 0.360 175.016 174.600 0.093 0.000 1.255 85 S CA -0.007 58.297 58.200 0.174 0.000 1.083 85 S CB 0.507 63.782 63.200 0.126 0.000 0.837 85 S HN 0.378 nan 8.310 nan 0.000 0.499 86 A N 2.814 125.661 122.820 0.044 0.000 2.456 86 A HA 0.608 4.930 4.320 0.004 0.000 0.294 86 A C -1.870 175.600 177.584 -0.190 0.000 1.057 86 A CA -0.851 51.028 52.037 -0.263 0.000 0.623 86 A CB 0.432 18.880 19.000 -0.921 0.000 1.338 86 A HN 0.628 nan 8.150 nan 0.000 0.464 87 L N 0.613 121.633 121.223 -0.339 0.000 2.275 87 L HA 0.755 5.097 4.340 0.004 0.000 0.288 87 L C -1.692 174.942 176.870 -0.393 0.000 1.046 87 L CA -0.165 54.528 54.840 -0.246 0.000 0.805 87 L CB 0.472 42.393 42.059 -0.230 0.000 1.193 87 L HN 0.514 nan 8.230 nan 0.000 0.426 88 Y N 4.943 125.180 120.300 -0.104 0.000 2.328 88 Y HA 0.455 5.008 4.550 0.004 0.000 0.333 88 Y C -0.938 175.090 175.900 0.212 0.000 0.958 88 Y CA -0.271 57.888 58.100 0.099 0.000 1.167 88 Y CB 1.129 39.639 38.460 0.083 0.000 1.151 88 Y HN 0.460 nan 8.280 nan 0.000 0.470 89 Y N 1.811 122.389 120.300 0.464 0.000 2.330 89 Y HA 0.441 4.994 4.550 0.005 0.000 0.336 89 Y C 0.072 176.056 175.900 0.141 0.000 1.036 89 Y CA -0.664 57.636 58.100 0.333 0.000 1.125 89 Y CB 1.354 40.036 38.460 0.371 0.000 1.194 89 Y HN 0.592 nan 8.280 nan 0.000 0.469 90 c N 3.784 122.303 118.600 -0.134 0.000 2.319 90 c HA 0.914 5.486 4.570 0.004 0.000 0.335 90 c C -0.213 173.780 174.090 -0.161 0.000 1.274 90 c CA -0.338 55.615 56.329 -0.627 0.000 1.806 90 c CB -1.168 40.781 42.510 -0.935 0.000 2.329 90 c HN 0.866 nan 8.230 nan 0.000 0.524 91 A N 5.452 128.167 122.820 -0.175 0.000 2.414 91 A HA 0.721 5.043 4.320 0.004 0.000 0.306 91 A C -1.317 176.194 177.584 -0.122 0.000 1.054 91 A CA -0.532 51.344 52.037 -0.267 0.000 0.724 91 A CB 1.172 19.738 19.000 -0.724 0.000 1.267 91 A HN 0.966 nan 8.150 nan 0.000 0.418 92 L N 2.634 123.781 121.223 -0.126 0.000 2.272 92 L HA 0.704 5.046 4.340 0.004 0.000 0.289 92 L C -0.709 176.199 176.870 0.063 0.000 1.032 92 L CA -0.397 54.411 54.840 -0.053 0.000 0.810 92 L CB 0.473 42.488 42.059 -0.074 0.000 1.205 92 L HN 0.664 nan 8.230 nan 0.000 0.422 97 A N 0.589 123.116 122.820 -0.488 0.000 2.716 97 A HA 0.326 4.648 4.320 0.004 0.000 0.252 97 A C 1.218 178.668 177.584 -0.222 0.000 1.144 97 A CA 0.382 52.159 52.037 -0.434 0.000 0.995 97 A CB 0.526 19.135 19.000 -0.652 0.000 1.252 97 A HN 0.504 nan 8.150 nan 0.000 0.593 98 S N 0.733 116.348 115.700 -0.142 0.000 2.335 98 S HA -0.104 4.369 4.470 0.004 0.000 0.217 98 S C 2.158 176.625 174.600 -0.222 0.000 1.032 98 S CA 2.001 60.094 58.200 -0.178 0.000 0.985 98 S CB -0.110 62.950 63.200 -0.233 0.000 0.896 98 S HN 0.927 nan 8.310 nan 0.000 0.445 99 S N 0.429 116.032 115.700 -0.163 0.000 2.505 99 S HA 0.237 4.709 4.470 0.004 0.000 0.216 99 S C 0.662 175.248 174.600 -0.024 0.000 1.018 99 S CA -0.048 58.095 58.200 -0.096 0.000 0.911 99 S CB 0.077 63.276 63.200 -0.001 0.000 0.818 99 S HN 0.431 nan 8.310 nan 0.000 0.497 100 S N 0.419 116.109 115.700 -0.016 0.000 2.648 100 S HA 0.690 5.162 4.470 0.004 0.000 0.305 100 S C -0.682 173.924 174.600 0.010 0.000 1.094 100 S CA -0.894 57.320 58.200 0.023 0.000 0.983 100 S CB 0.526 63.750 63.200 0.041 0.000 1.101 100 S HN 0.284 nan 8.310 nan 0.000 0.514 101 F N 2.487 122.394 119.950 -0.071 0.000 2.571 101 F HA 0.202 4.728 4.527 -0.002 0.000 0.384 101 F C 0.848 176.582 175.800 -0.111 0.000 1.058 101 F CA 0.094 58.050 58.000 -0.073 0.000 1.200 101 F CB 0.096 39.070 39.000 -0.043 0.000 1.077 101 F HN 0.703 nan 8.300 nan 0.000 0.558 102 S N 6.044 121.654 115.700 -0.151 0.000 3.545 102 S HA -0.086 4.386 4.470 0.004 0.000 0.421 102 S C -0.304 174.343 174.600 0.079 0.000 1.160 102 S CA 0.535 58.633 58.200 -0.170 0.000 1.002 102 S CB -0.511 62.652 63.200 -0.062 0.000 0.703 102 S HN 0.643 nan 8.310 nan 0.000 0.505 103 K N 2.396 122.736 120.400 -0.100 0.000 2.546 103 K HA 0.541 4.864 4.320 0.004 0.000 0.264 103 K C -1.557 175.059 176.600 0.027 0.000 0.937 103 K CA -0.980 55.333 56.287 0.043 0.000 0.833 103 K CB 0.974 33.502 32.500 0.045 0.000 1.378 103 K HN 0.337 nan 8.250 nan 0.000 0.432 104 L N 2.503 123.751 121.223 0.042 0.000 2.275 104 L HA 0.404 4.747 4.340 0.004 0.000 0.288 104 L C -0.744 176.005 176.870 -0.202 0.000 1.046 104 L CA -1.235 53.519 54.840 -0.142 0.000 0.805 104 L CB 1.781 43.577 42.059 -0.439 0.000 1.193 104 L HN 0.429 nan 8.230 nan 0.000 0.426 105 V N 4.449 124.235 119.914 -0.213 0.000 2.311 105 V HA 0.292 4.414 4.120 0.004 0.000 0.275 105 V C -0.161 175.825 176.094 -0.180 0.000 1.022 105 V CA -0.387 61.846 62.300 -0.112 0.000 0.830 105 V CB 0.844 32.643 31.823 -0.040 0.000 1.012 105 V HN 0.361 nan 8.190 nan 0.000 0.452 106 F N 2.864 122.788 119.950 -0.044 0.000 2.396 106 F HA 0.612 5.141 4.527 0.002 0.000 0.343 106 F C 1.320 177.153 175.800 0.055 0.000 1.104 106 F CA 0.217 58.197 58.000 -0.033 0.000 1.161 106 F CB 1.086 39.990 39.000 -0.159 0.000 1.146 106 F HN 0.565 nan 8.300 nan 0.000 0.522 107 G N 1.407 110.378 108.800 0.284 0.000 2.611 107 G HA2 0.058 4.020 3.960 0.004 0.000 0.273 107 G HA3 0.058 4.020 3.960 0.004 0.000 0.273 107 G C 0.555 175.637 174.900 0.303 0.000 1.305 107 G CA -0.405 44.828 45.100 0.222 0.000 1.010 107 G HN 0.560 nan 8.290 nan 0.000 0.509 108 Q N -0.281 119.631 119.800 0.187 0.000 2.291 108 Q HA 0.105 4.447 4.340 0.004 0.000 0.205 108 Q C 1.435 177.468 176.000 0.055 0.000 0.970 108 Q CA 0.997 56.887 55.803 0.145 0.000 0.876 108 Q CB -0.470 28.319 28.738 0.085 0.000 0.935 108 Q HN 1.219 nan 8.270 nan 0.000 0.455 109 G N 0.499 109.297 108.800 -0.003 0.000 2.767 109 G HA2 -0.175 3.787 3.960 0.004 0.000 0.686 109 G HA3 -0.175 3.787 3.960 0.004 0.000 0.686 109 G C -0.670 174.170 174.900 -0.099 0.000 1.213 109 G CA -0.142 44.779 45.100 -0.299 0.000 0.803 109 G HN 0.088 nan 8.290 nan 0.000 0.603 110 T N 2.408 116.970 114.554 0.012 0.000 2.786 110 T HA 0.620 4.972 4.350 0.004 0.000 0.283 110 T C 0.503 175.250 174.700 0.080 0.000 0.992 110 T CA -0.080 62.061 62.100 0.069 0.000 0.954 110 T CB 1.361 70.314 68.868 0.141 0.000 0.934 110 T HN 0.860 nan 8.240 nan 0.000 0.440 111 S N 3.087 118.811 115.700 0.040 0.000 2.528 111 S HA 0.410 4.882 4.470 0.004 0.000 0.277 111 S C -0.265 174.385 174.600 0.084 0.000 1.297 111 S CA -0.675 57.557 58.200 0.053 0.000 1.052 111 S CB 0.331 63.547 63.200 0.025 0.000 0.917 111 S HN 0.533 nan 8.310 nan 0.000 0.492 112 L N 3.320 124.624 121.223 0.134 0.000 2.333 112 L HA 0.652 4.994 4.340 0.004 0.000 0.280 112 L C -0.316 176.615 176.870 0.101 0.000 1.004 112 L CA -0.023 54.880 54.840 0.106 0.000 0.820 112 L CB 1.908 44.033 42.059 0.110 0.000 1.247 112 L HN 0.579 nan 8.230 nan 0.000 0.416 113 S N 4.541 120.281 115.700 0.066 0.000 2.640 113 S HA 0.543 5.016 4.470 0.004 0.000 0.320 113 S C -1.111 173.519 174.600 0.050 0.000 1.097 113 S CA -0.555 57.683 58.200 0.063 0.000 1.092 113 S CB 1.132 64.363 63.200 0.053 0.000 0.988 113 S HN 0.652 nan 8.310 nan 0.000 0.470 114 V N 7.316 127.264 119.914 0.057 0.000 2.432 114 V HA 0.746 4.868 4.120 0.004 0.000 0.275 114 V C -0.162 175.949 176.094 0.029 0.000 1.043 114 V CA -0.173 62.150 62.300 0.039 0.000 0.925 114 V CB 1.153 33.006 31.823 0.049 0.000 0.985 114 V HN 0.810 nan 8.190 nan 0.000 0.466 115 V N 5.376 125.300 119.914 0.016 0.000 2.769 115 V HA 0.803 4.925 4.120 0.004 0.000 0.312 115 V C -2.700 173.389 176.094 -0.008 0.000 1.058 115 V CA -2.634 59.669 62.300 0.005 0.000 0.952 115 V CB 1.608 33.437 31.823 0.009 0.000 1.019 115 V HN 0.750 nan 8.190 nan 0.000 0.445 116 P HA 0.236 nan 4.420 nan 0.000 0.275 116 P C -0.827 176.453 177.300 -0.033 0.000 1.228 116 P CA -0.182 62.899 63.100 -0.032 0.000 0.786 116 P CB 0.364 32.033 31.700 -0.051 0.000 0.927 117 N N 3.145 121.828 118.700 -0.027 0.000 2.415 117 N HA 0.105 4.847 4.740 0.004 0.000 0.250 117 N C -0.513 174.978 175.510 -0.033 0.000 1.127 117 N CA -0.143 52.892 53.050 -0.024 0.000 0.945 117 N CB -0.280 38.196 38.487 -0.018 0.000 1.196 117 N HN 0.207 nan 8.380 nan 0.000 0.499 118 I N 3.449 123.995 120.570 -0.041 0.000 2.406 118 I HA -0.022 4.150 4.170 0.004 0.000 0.293 118 I C 1.676 177.774 176.117 -0.032 0.000 1.101 118 I CA 0.222 61.491 61.300 -0.051 0.000 1.334 118 I CB 0.816 38.769 38.000 -0.078 0.000 1.421 118 I HN 0.606 nan 8.210 nan 0.000 0.513 119 Q N 5.843 125.627 119.800 -0.028 0.000 2.046 119 Q HA -0.085 4.257 4.340 0.004 0.000 0.200 119 Q C 0.082 176.074 176.000 -0.013 0.000 0.975 119 Q CA 1.571 57.363 55.803 -0.018 0.000 0.836 119 Q CB 0.369 29.097 28.738 -0.017 0.000 0.896 119 Q HN 0.572 nan 8.270 nan 0.000 0.428 120 N N 1.254 119.945 118.700 -0.016 0.000 2.790 120 N HA 0.305 5.047 4.740 0.004 0.000 0.256 120 N C -2.719 172.785 175.510 -0.010 0.000 1.409 120 N CA -1.085 51.960 53.050 -0.009 0.000 0.799 120 N CB 1.557 40.041 38.487 -0.005 0.000 1.170 120 N HN 0.162 nan 8.380 nan 0.000 0.507 121 P HA 0.085 nan 4.420 nan 0.000 0.266 121 P C -0.329 176.978 177.300 0.011 0.000 1.195 121 P CA 0.356 63.450 63.100 -0.009 0.000 0.768 121 P CB 0.905 32.611 31.700 0.009 0.000 0.838 122 E N 2.997 123.204 120.200 0.012 0.000 3.666 122 E HA 0.205 4.557 4.350 0.004 0.000 0.230 122 E C -2.358 174.274 176.600 0.053 0.000 1.235 122 E CA -1.684 54.737 56.400 0.035 0.000 1.096 122 E CB 0.604 30.326 29.700 0.036 0.000 1.287 122 E HN 0.397 nan 8.360 nan 0.000 0.406 123 P HA 0.178 nan 4.420 nan 0.000 0.269 123 P C -0.712 176.662 177.300 0.124 0.000 1.217 123 P CA -0.040 63.153 63.100 0.155 0.000 0.783 123 P CB 0.809 32.662 31.700 0.254 0.000 0.898 124 A N 0.445 123.352 122.820 0.145 0.000 2.594 124 A HA 0.469 4.791 4.320 0.004 0.000 0.301 124 A C -1.613 175.837 177.584 -0.223 0.000 1.022 124 A CA -0.508 51.461 52.037 -0.114 0.000 0.738 124 A CB 0.595 19.429 19.000 -0.277 0.000 1.263 124 A HN 0.208 nan 8.150 nan 0.000 0.409 125 V N 2.430 122.147 119.914 -0.329 0.000 2.417 125 V HA 0.595 4.717 4.120 0.004 0.000 0.291 125 V C -0.905 174.999 176.094 -0.316 0.000 1.024 125 V CA -0.314 61.856 62.300 -0.215 0.000 0.861 125 V CB 0.975 32.767 31.823 -0.051 0.000 0.985 125 V HN 0.771 nan 8.190 nan 0.000 0.436 126 Y N 2.202 122.600 120.300 0.164 0.000 2.509 126 Y HA 0.568 5.120 4.550 0.003 0.000 0.341 126 Y C 0.233 176.223 175.900 0.150 0.000 1.038 126 Y CA -0.733 57.447 58.100 0.132 0.000 1.089 126 Y CB 1.849 40.375 38.460 0.110 0.000 1.241 126 Y HN 0.501 nan 8.280 nan 0.000 0.468 127 Q N 3.260 123.234 119.800 0.290 0.000 2.307 127 Q HA 0.540 4.882 4.340 0.004 0.000 0.262 127 Q C -1.721 174.381 176.000 0.170 0.000 0.961 127 Q CA -0.508 55.419 55.803 0.207 0.000 0.882 127 Q CB 0.900 29.728 28.738 0.151 0.000 1.264 127 Q HN 0.648 nan 8.270 nan 0.000 0.446 128 L N 2.929 124.244 121.223 0.153 0.000 2.334 128 L HA 0.624 4.966 4.340 0.004 0.000 0.273 128 L C -0.250 176.670 176.870 0.082 0.000 1.013 128 L CA -0.939 53.964 54.840 0.105 0.000 0.816 128 L CB 1.766 43.885 42.059 0.100 0.000 1.278 128 L HN 0.593 nan 8.230 nan 0.000 0.431 133 P HA -0.019 nan 4.420 nan 0.000 0.221 133 P C 1.013 178.314 177.300 0.003 0.000 1.150 133 P CA 0.632 63.734 63.100 0.004 0.000 0.800 133 P CB 0.220 31.921 31.700 0.002 0.000 0.787 134 R N -0.609 119.890 120.500 -0.001 0.000 2.307 134 R HA 0.181 4.523 4.340 0.004 0.000 0.199 134 R C 0.237 176.538 176.300 0.000 0.000 1.000 134 R CA 0.540 56.639 56.100 -0.002 0.000 1.023 134 R CB -0.262 30.034 30.300 -0.007 0.000 0.908 134 R HN 0.144 nan 8.270 nan 0.000 0.473 135 S N 0.913 116.615 115.700 0.003 0.000 2.532 135 S HA 0.114 4.586 4.470 0.004 0.000 0.299 135 S C 0.646 175.254 174.600 0.013 0.000 1.105 135 S CA -0.903 57.302 58.200 0.008 0.000 1.018 135 S CB 2.210 65.414 63.200 0.008 0.000 1.021 135 S HN 0.210 nan 8.310 nan 0.000 0.483 136 Q N 2.363 122.172 119.800 0.015 0.000 2.016 136 Q HA -0.149 4.193 4.340 0.004 0.000 0.200 136 Q C 0.832 176.845 176.000 0.021 0.000 0.978 136 Q CA 2.189 58.002 55.803 0.016 0.000 0.833 136 Q CB -0.403 28.343 28.738 0.014 0.000 0.895 136 Q HN 0.751 nan 8.270 nan 0.000 0.427 137 D N -0.167 120.248 120.400 0.026 0.000 2.440 137 D HA 0.129 4.771 4.640 0.004 0.000 0.216 137 D C -0.502 175.824 176.300 0.044 0.000 1.150 137 D CA -0.298 53.721 54.000 0.031 0.000 0.832 137 D CB 0.488 41.305 40.800 0.029 0.000 0.992 137 D HN 0.082 nan 8.370 nan 0.000 0.502 138 S N 0.213 115.938 115.700 0.043 0.000 2.505 138 S HA 0.449 4.921 4.470 0.004 0.000 0.276 138 S C -0.080 174.555 174.600 0.059 0.000 1.274 138 S CA -0.127 58.105 58.200 0.053 0.000 1.053 138 S CB 0.322 63.543 63.200 0.035 0.000 0.919 138 S HN 0.485 nan 8.310 nan 0.000 0.490 139 T N 2.333 116.938 114.554 0.086 0.000 2.812 139 T HA 0.778 5.130 4.350 0.004 0.000 0.294 139 T C -1.125 173.661 174.700 0.143 0.000 1.159 139 T CA -0.863 61.295 62.100 0.097 0.000 1.008 139 T CB 1.312 70.235 68.868 0.092 0.000 1.289 139 T HN 0.448 nan 8.240 nan 0.000 0.514 140 L N -0.313 121.004 121.223 0.156 0.000 2.465 140 L HA 0.796 5.139 4.340 0.004 0.000 0.257 140 L C -1.465 175.547 176.870 0.237 0.000 0.988 140 L CA -0.366 54.605 54.840 0.219 0.000 0.827 140 L CB 2.176 44.344 42.059 0.180 0.000 1.397 140 L HN 1.137 nan 8.230 nan 0.000 0.410 141 c N 3.117 121.898 118.600 0.301 0.000 2.382 141 c HA 0.775 5.347 4.570 0.004 0.000 0.327 141 c C -0.553 173.839 174.090 0.503 0.000 1.250 141 c CA -0.771 55.779 56.329 0.368 0.000 1.707 141 c CB 0.799 43.510 42.510 0.333 0.000 2.272 141 c HN 0.655 nan 8.230 nan 0.000 0.506 142 L N 3.908 125.394 121.223 0.438 0.000 2.349 142 L HA 0.697 5.039 4.340 0.004 0.000 0.278 142 L C -1.153 175.856 176.870 0.232 0.000 0.996 142 L CA -0.177 54.880 54.840 0.362 0.000 0.825 142 L CB 0.739 42.994 42.059 0.327 0.000 1.243 142 L HN 0.604 nan 8.230 nan 0.000 0.412 143 F N 4.681 124.461 119.950 -0.284 0.000 2.404 143 F HA 0.758 5.287 4.527 0.004 0.000 0.354 143 F C -0.214 175.592 175.800 0.010 0.000 1.122 143 F CA -0.315 57.376 58.000 -0.516 0.000 1.080 143 F CB 1.152 39.237 39.000 -1.525 0.000 1.131 143 F HN 0.665 nan 8.300 nan 0.000 0.471 144 T N 3.915 118.518 114.554 0.081 0.000 2.843 144 T HA 0.381 4.733 4.350 0.004 0.000 0.302 144 T C -1.044 173.592 174.700 -0.105 0.000 1.232 144 T CA -0.394 61.680 62.100 -0.043 0.000 1.009 144 T CB 1.017 69.925 68.868 0.067 0.000 1.254 144 T HN 0.563 nan 8.240 nan 0.000 0.504 145 D N 0.533 120.755 120.400 -0.297 0.000 2.981 145 D HA -0.128 4.514 4.640 0.004 0.000 0.223 145 D C -0.152 176.013 176.300 -0.225 0.000 1.151 145 D CA 1.308 55.167 54.000 -0.235 0.000 0.827 145 D CB -2.005 38.759 40.800 -0.059 0.000 1.101 145 D HN 0.494 nan 8.370 nan 0.000 0.426 146 F N -0.572 119.186 119.950 -0.319 0.000 2.380 146 F HA 0.597 5.126 4.527 0.003 0.000 0.321 146 F C 0.902 176.598 175.800 -0.173 0.000 1.103 146 F CA -1.288 56.544 58.000 -0.280 0.000 1.067 146 F CB 0.586 39.267 39.000 -0.531 0.000 1.265 146 F HN -0.313 nan 8.300 nan 0.000 0.517 147 D N 0.318 120.799 120.400 0.135 0.000 2.400 147 D HA 0.038 4.680 4.640 0.004 0.000 0.238 147 D C 0.752 177.120 176.300 0.113 0.000 1.157 147 D CA 0.214 54.256 54.000 0.069 0.000 0.889 147 D CB 1.497 42.350 40.800 0.087 0.000 1.199 147 D HN 0.660 nan 8.370 nan 0.000 0.436 148 S N 1.187 116.906 115.700 0.032 0.000 2.561 148 S HA -0.077 4.395 4.470 0.004 0.000 0.225 148 S C 1.441 176.090 174.600 0.083 0.000 0.977 148 S CA 0.262 58.490 58.200 0.045 0.000 0.926 148 S CB 0.204 63.402 63.200 -0.004 0.000 0.769 148 S HN 0.418 nan 8.310 nan 0.000 0.533 149 Q N 0.720 120.568 119.800 0.081 0.000 2.376 149 Q HA 0.231 4.573 4.340 0.004 0.000 0.206 149 Q C 0.960 177.008 176.000 0.080 0.000 0.921 149 Q CA 0.096 55.940 55.803 0.067 0.000 0.911 149 Q CB -0.384 28.382 28.738 0.047 0.000 1.032 149 Q HN 0.724 nan 8.270 nan 0.000 0.510 150 I N -0.522 120.115 120.570 0.111 0.000 2.882 150 I HA 0.146 4.318 4.170 0.004 0.000 0.286 150 I C -0.121 176.041 176.117 0.076 0.000 1.139 150 I CA -0.405 60.947 61.300 0.088 0.000 1.379 150 I CB 0.517 38.573 38.000 0.093 0.000 1.410 150 I HN -0.201 nan 8.210 nan 0.000 0.594 151 N N 3.807 122.535 118.700 0.046 0.000 2.408 151 N HA 0.352 5.094 4.740 0.004 0.000 0.280 151 N C -0.966 174.563 175.510 0.032 0.000 1.002 151 N CA -0.522 52.554 53.050 0.044 0.000 0.907 151 N CB 2.248 40.757 38.487 0.035 0.000 1.161 151 N HN 0.434 nan 8.380 nan 0.000 0.488 152 V N 3.889 123.832 119.914 0.047 0.000 2.488 152 V HA 0.208 4.330 4.120 0.004 0.000 0.277 152 V C -1.699 174.443 176.094 0.080 0.000 1.046 152 V CA -1.270 61.082 62.300 0.086 0.000 0.986 152 V CB 0.748 32.651 31.823 0.133 0.000 0.989 152 V HN 0.507 nan 8.190 nan 0.000 0.475 153 P HA 0.142 nan 4.420 nan 0.000 0.267 153 P C -0.645 176.659 177.300 0.007 0.000 1.201 153 P CA -0.051 63.056 63.100 0.012 0.000 0.775 153 P CB 0.409 32.090 31.700 -0.031 0.000 0.854 154 K N 0.482 120.868 120.400 -0.024 0.000 2.159 154 K HA 0.362 4.684 4.320 0.004 0.000 0.266 154 K C 0.403 176.945 176.600 -0.096 0.000 0.975 154 K CA -0.691 55.572 56.287 -0.039 0.000 0.865 154 K CB 0.972 33.455 32.500 -0.028 0.000 1.087 154 K HN 0.333 nan 8.250 nan 0.000 0.446 155 T N 1.696 116.166 114.554 -0.139 0.000 2.939 155 T HA 0.002 4.354 4.350 0.004 0.000 0.319 155 T C 0.870 175.454 174.700 -0.192 0.000 1.082 155 T CA 0.354 62.324 62.100 -0.216 0.000 1.133 155 T CB 0.250 68.922 68.868 -0.326 0.000 1.019 155 T HN 0.642 nan 8.240 nan 0.000 0.548 156 M N 1.751 121.226 119.600 -0.208 0.000 2.260 156 M HA 0.361 4.843 4.480 0.004 0.000 0.326 156 M C 0.314 176.493 176.300 -0.201 0.000 0.930 156 M CA -0.369 54.825 55.300 -0.176 0.000 1.051 156 M CB 0.383 32.895 32.600 -0.147 0.000 1.748 156 M HN 0.655 nan 8.290 nan 0.000 0.606 157 E N 2.037 122.083 120.200 -0.256 0.000 2.212 157 E HA 0.538 4.890 4.350 0.004 0.000 0.268 157 E C -0.728 175.680 176.600 -0.321 0.000 0.902 157 E CA -0.860 55.383 56.400 -0.261 0.000 0.779 157 E CB 1.585 31.120 29.700 -0.275 0.000 1.172 157 E HN 0.182 nan 8.360 nan 0.000 0.409 158 S N 1.791 117.336 115.700 -0.257 0.000 2.573 158 S HA 0.375 4.847 4.470 0.004 0.000 0.277 158 S C 1.273 175.697 174.600 -0.293 0.000 1.346 158 S CA 0.008 58.049 58.200 -0.265 0.000 1.034 158 S CB 0.677 63.791 63.200 -0.142 0.000 0.879 158 S HN 1.356 nan 8.310 nan 0.000 0.528 159 G N 1.131 109.732 108.800 -0.332 0.000 2.189 159 G HA2 -0.242 3.720 3.960 0.004 0.000 0.267 159 G HA3 -0.242 3.720 3.960 0.004 0.000 0.267 159 G C 0.172 174.856 174.900 -0.359 0.000 0.975 159 G CA 0.453 45.453 45.100 -0.165 0.000 0.644 159 G HN 1.051 nan 8.290 nan 0.000 0.537 160 T N 0.446 114.541 114.554 -0.765 0.000 2.829 160 T HA 0.695 5.047 4.350 0.004 0.000 0.280 160 T C -0.884 173.099 174.700 -1.195 0.000 0.999 160 T CA -0.193 61.489 62.100 -0.697 0.000 0.983 160 T CB 1.286 69.891 68.868 -0.438 0.000 0.968 160 T HN 0.261 nan 8.240 nan 0.000 0.446 161 F N 2.029 121.594 119.950 -0.642 0.000 2.578 161 F HA 0.687 5.217 4.527 0.004 0.000 0.311 161 F C -0.268 175.114 175.800 -0.698 0.000 1.094 161 F CA -1.136 56.407 58.000 -0.762 0.000 0.923 161 F CB 1.507 39.801 39.000 -1.176 0.000 1.230 161 F HN 0.294 nan 8.300 nan 0.000 0.450 162 I N 1.526 121.958 120.570 -0.230 0.000 2.533 162 I HA 0.374 4.546 4.170 0.004 0.000 0.290 162 I C -0.200 175.962 176.117 0.075 0.000 1.056 162 I CA -0.811 60.453 61.300 -0.060 0.000 1.057 162 I CB 2.566 40.531 38.000 -0.058 0.000 1.240 162 I HN 0.702 nan 8.210 nan 0.000 0.423 163 T N 0.279 114.964 114.554 0.217 0.000 2.849 163 T HA 0.300 4.652 4.350 0.004 0.000 0.284 163 T C -0.099 174.725 174.700 0.207 0.000 1.004 163 T CA -0.827 61.413 62.100 0.232 0.000 1.021 163 T CB 0.999 70.048 68.868 0.301 0.000 1.013 163 T HN 0.337 nan 8.240 nan 0.000 0.527 164 D N 1.175 121.676 120.400 0.169 0.000 2.362 164 D HA 0.191 4.833 4.640 0.004 0.000 0.242 164 D C 0.513 176.919 176.300 0.177 0.000 1.132 164 D CA -0.285 53.807 54.000 0.152 0.000 0.907 164 D CB 0.696 41.566 40.800 0.118 0.000 1.195 164 D HN 0.752 nan 8.370 nan 0.000 0.429 165 K N -0.843 119.669 120.400 0.187 0.000 2.380 165 K HA 0.299 4.621 4.320 0.004 0.000 0.267 165 K C 0.064 176.743 176.600 0.131 0.000 0.990 165 K CA -0.368 56.047 56.287 0.212 0.000 0.946 165 K CB 0.313 32.986 32.500 0.289 0.000 0.937 165 K HN 0.448 nan 8.250 nan 0.000 0.491 166 T N -1.913 112.697 114.554 0.093 0.000 2.887 166 T HA 0.493 4.845 4.350 0.004 0.000 0.292 166 T C -0.691 173.998 174.700 -0.018 0.000 1.087 166 T CA -1.058 61.070 62.100 0.046 0.000 1.009 166 T CB 1.516 70.418 68.868 0.057 0.000 1.203 166 T HN 0.327 nan 8.240 nan 0.000 0.518 167 V N 2.126 122.027 119.914 -0.022 0.000 2.495 167 V HA 0.702 4.824 4.120 0.004 0.000 0.298 167 V C -0.623 175.447 176.094 -0.039 0.000 1.031 167 V CA -0.839 61.427 62.300 -0.057 0.000 0.871 167 V CB 1.029 32.826 31.823 -0.044 0.000 0.988 167 V HN 1.010 nan 8.190 nan 0.000 0.432 168 L N 2.704 123.892 121.223 -0.057 0.000 2.362 168 L HA 0.878 5.220 4.340 0.004 0.000 0.271 168 L C -0.999 175.846 176.870 -0.042 0.000 1.002 168 L CA -0.169 54.648 54.840 -0.038 0.000 0.818 168 L CB 2.074 44.114 42.059 -0.031 0.000 1.298 168 L HN 0.532 nan 8.230 nan 0.000 0.420 169 D N 4.183 124.566 120.400 -0.028 0.000 2.471 169 D HA 0.433 5.075 4.640 0.004 0.000 0.245 169 D C -1.035 175.252 176.300 -0.021 0.000 1.116 169 D CA -0.115 53.870 54.000 -0.026 0.000 0.853 169 D CB 1.184 41.973 40.800 -0.018 0.000 1.123 169 D HN 0.717 nan 8.370 nan 0.000 0.540 170 M N 3.794 123.380 119.600 -0.023 0.000 2.108 170 M HA 0.162 4.644 4.480 0.004 0.000 0.354 170 M C 1.474 177.765 176.300 -0.016 0.000 1.229 170 M CA -0.512 54.777 55.300 -0.018 0.000 1.081 170 M CB 1.631 34.219 32.600 -0.020 0.000 1.606 170 M HN 0.245 nan 8.290 nan 0.000 0.467 171 K N 2.310 122.703 120.400 -0.013 0.000 2.147 171 K HA -0.085 4.237 4.320 0.004 0.000 0.205 171 K C 1.720 178.314 176.600 -0.011 0.000 1.049 171 K CA 1.524 57.804 56.287 -0.012 0.000 0.936 171 K CB -0.541 31.954 32.500 -0.010 0.000 0.722 171 K HN 0.688 nan 8.250 nan 0.000 0.446 172 A N 0.880 123.694 122.820 -0.012 0.000 1.935 172 A HA -0.203 4.119 4.320 0.004 0.000 0.224 172 A C 1.149 178.727 177.584 -0.011 0.000 1.324 172 A CA 2.222 54.253 52.037 -0.011 0.000 0.686 172 A CB -0.363 18.631 19.000 -0.011 0.000 0.837 172 A HN 0.560 nan 8.150 nan 0.000 0.481 173 M N -2.006 117.587 119.600 -0.012 0.000 2.525 173 M HA 0.229 4.711 4.480 0.004 0.000 0.286 173 M C -1.867 174.424 176.300 -0.015 0.000 1.019 173 M CA -1.135 54.157 55.300 -0.012 0.000 0.865 173 M CB 0.803 33.396 32.600 -0.011 0.000 1.851 173 M HN 0.577 nan 8.290 nan 0.000 0.544 174 D N 2.290 122.680 120.400 -0.016 0.000 5.802 174 D HA -0.003 4.639 4.640 0.004 0.000 0.186 174 D C -0.806 175.479 176.300 -0.025 0.000 1.265 174 D CA 1.241 55.229 54.000 -0.021 0.000 0.778 174 D CB 0.081 40.870 40.800 -0.020 0.000 1.376 174 D HN 0.521 nan 8.370 nan 0.000 0.788 175 S N 3.244 118.926 115.700 -0.030 0.000 2.204 175 S HA 0.141 4.613 4.470 0.004 0.000 0.178 175 S C -0.418 174.152 174.600 -0.049 0.000 1.493 175 S CA -1.122 57.056 58.200 -0.036 0.000 1.266 175 S CB 0.509 63.691 63.200 -0.029 0.000 1.232 175 S HN 0.334 nan 8.310 nan 0.000 0.406 176 K N 2.467 122.833 120.400 -0.057 0.000 2.402 176 K HA 0.235 4.557 4.320 0.004 0.000 0.285 176 K C 0.031 176.564 176.600 -0.112 0.000 1.054 176 K CA 0.126 56.368 56.287 -0.074 0.000 1.001 176 K CB 0.881 33.339 32.500 -0.070 0.000 0.946 176 K HN 0.403 nan 8.250 nan 0.000 0.473 177 S N 4.155 119.778 115.700 -0.129 0.000 2.596 177 S HA 0.270 4.742 4.470 0.004 0.000 0.318 177 S C -0.445 173.992 174.600 -0.271 0.000 1.097 177 S CA -0.887 57.199 58.200 -0.189 0.000 1.080 177 S CB 0.333 63.457 63.200 -0.127 0.000 0.991 177 S HN 0.395 nan 8.310 nan 0.000 0.471 178 N N 2.697 121.105 118.700 -0.487 0.000 2.518 178 N HA 0.500 5.242 4.740 0.004 0.000 0.266 178 N C 0.109 175.193 175.510 -0.711 0.000 1.196 178 N CA 0.286 52.911 53.050 -0.708 0.000 0.947 178 N CB 1.505 39.175 38.487 -1.362 0.000 1.098 178 N HN 0.796 nan 8.380 nan 0.000 0.450 179 G N -1.038 107.578 108.800 -0.307 0.000 2.718 179 G HA2 0.733 4.695 3.960 0.004 0.000 0.295 179 G HA3 0.733 4.695 3.960 0.004 0.000 0.295 179 G C -1.733 173.291 174.900 0.206 0.000 1.421 179 G CA -0.469 44.627 45.100 -0.008 0.000 0.902 179 G HN 0.647 nan 8.290 nan 0.000 0.501 180 A N 0.459 123.433 122.820 0.256 0.000 2.515 180 A HA 0.875 5.197 4.320 0.004 0.000 0.298 180 A C -1.242 176.569 177.584 0.378 0.000 1.059 180 A CA -0.569 51.653 52.037 0.308 0.000 0.698 180 A CB 1.372 20.578 19.000 0.344 0.000 1.289 180 A HN 0.755 nan 8.150 nan 0.000 0.404 181 I N 0.568 121.429 120.570 0.485 0.000 2.689 181 I HA 0.728 4.901 4.170 0.004 0.000 0.299 181 I C 0.226 176.708 176.117 0.609 0.000 1.059 181 I CA -0.541 61.096 61.300 0.563 0.000 1.055 181 I CB 2.345 40.605 38.000 0.434 0.000 1.243 181 I HN 0.859 nan 8.210 nan 0.000 0.425 182 A N 4.491 127.644 122.820 0.556 0.000 2.475 182 A HA 0.920 5.242 4.320 0.004 0.000 0.301 182 A C -1.806 176.037 177.584 0.432 0.000 1.059 182 A CA -0.442 51.756 52.037 0.269 0.000 0.710 182 A CB 1.354 20.243 19.000 -0.185 0.000 1.288 182 A HN 0.877 nan 8.150 nan 0.000 0.408 183 W N 0.245 121.612 121.300 0.111 0.000 2.895 183 W HA 0.804 5.466 4.660 0.003 0.000 0.377 183 W C -0.682 175.933 176.519 0.161 0.000 1.191 183 W CA -0.143 57.276 57.345 0.123 0.000 1.179 183 W CB 0.558 30.096 29.460 0.130 0.000 1.469 183 W HN 1.512 nan 8.180 nan 0.000 0.577 184 S N -0.398 115.528 115.700 0.377 0.000 2.683 184 S HA 0.223 4.695 4.470 0.004 0.000 0.264 184 S C -1.202 173.551 174.600 0.256 0.000 1.066 184 S CA -0.180 58.163 58.200 0.239 0.000 0.846 184 S CB 0.092 63.316 63.200 0.041 0.000 1.114 184 S HN 0.954 nan 8.310 nan 0.000 0.476 185 N N 0.982 119.796 118.700 0.190 0.000 2.200 185 N HA 0.122 4.864 4.740 0.004 0.000 0.224 185 N C 0.016 175.593 175.510 0.112 0.000 1.179 185 N CA -0.359 52.782 53.050 0.151 0.000 0.877 185 N CB 0.188 38.764 38.487 0.148 0.000 1.072 185 N HN 0.642 nan 8.380 nan 0.000 0.519 186 Q N 1.172 121.036 119.800 0.107 0.000 2.300 186 Q HA 0.073 4.415 4.340 0.004 0.000 0.280 186 Q C 0.561 176.642 176.000 0.135 0.000 1.033 186 Q CA 0.272 56.150 55.803 0.125 0.000 0.903 186 Q CB 0.858 29.684 28.738 0.147 0.000 1.195 186 Q HN 0.118 nan 8.270 nan 0.000 0.386 187 T N 1.676 116.297 114.554 0.112 0.000 2.531 187 T HA -0.171 4.181 4.350 0.004 0.000 0.261 187 T C -0.026 174.680 174.700 0.010 0.000 1.141 187 T CA 1.640 63.771 62.100 0.050 0.000 1.176 187 T CB -0.043 68.837 68.868 0.020 0.000 0.863 187 T HN 0.593 nan 8.240 nan 0.000 0.424 188 S N 0.027 115.687 115.700 -0.067 0.000 2.649 188 S HA 0.655 5.127 4.470 0.004 0.000 0.274 188 S C -1.475 172.810 174.600 -0.525 0.000 1.176 188 S CA -0.738 57.344 58.200 -0.196 0.000 0.988 188 S CB 1.445 64.503 63.200 -0.238 0.000 1.071 188 S HN 0.334 nan 8.310 nan 0.000 0.478 189 F N 0.703 120.644 119.950 -0.015 0.000 2.690 189 F HA 0.426 4.955 4.527 0.003 0.000 0.311 189 F C 0.183 175.966 175.800 -0.028 0.000 1.111 189 F CA -0.714 57.267 58.000 -0.031 0.000 1.003 189 F CB 1.859 40.829 39.000 -0.049 0.000 1.283 189 F HN 0.512 nan 8.300 nan 0.000 0.442 190 T N -2.359 112.264 114.554 0.115 0.000 2.940 190 T HA 0.296 4.648 4.350 0.004 0.000 0.288 190 T C 0.843 175.561 174.700 0.031 0.000 1.033 190 T CA -0.705 61.429 62.100 0.057 0.000 1.033 190 T CB 1.402 70.291 68.868 0.034 0.000 1.079 190 T HN 0.767 nan 8.240 nan 0.000 0.496 191 c N 0.729 119.351 118.600 0.037 0.000 2.395 191 c HA -0.126 4.446 4.570 0.004 0.000 0.287 191 c C 2.773 176.873 174.090 0.016 0.000 1.281 191 c CA 1.127 57.478 56.329 0.037 0.000 1.818 191 c CB -1.690 40.886 42.510 0.111 0.000 1.990 191 c HN 1.053 nan 8.230 nan 0.000 0.516 192 Q N 0.249 120.056 119.800 0.011 0.000 2.135 192 Q HA -0.196 4.147 4.340 0.004 0.000 0.204 192 Q C 1.246 177.225 176.000 -0.034 0.000 0.981 192 Q CA 1.741 57.541 55.803 -0.005 0.000 0.856 192 Q CB 0.039 28.779 28.738 0.002 0.000 0.902 192 Q HN 0.638 nan 8.270 nan 0.000 0.425 193 D N -0.839 119.531 120.400 -0.051 0.000 2.454 193 D HA 0.024 4.666 4.640 0.004 0.000 0.214 193 D C 1.756 177.969 176.300 -0.145 0.000 1.088 193 D CA 0.291 54.244 54.000 -0.079 0.000 0.855 193 D CB 0.078 40.845 40.800 -0.055 0.000 1.025 193 D HN 0.448 nan 8.370 nan 0.000 0.502 194 I N -1.638 118.804 120.570 -0.214 0.000 2.194 194 I HA -0.222 3.950 4.170 0.004 0.000 0.246 194 I C 1.219 177.045 176.117 -0.485 0.000 1.093 194 I CA 1.508 62.570 61.300 -0.396 0.000 1.355 194 I CB -0.706 36.958 38.000 -0.559 0.000 1.046 194 I HN -0.230 nan 8.210 nan 0.000 0.413 195 F N 2.270 122.080 119.950 -0.234 0.000 2.701 195 F HA 0.284 4.813 4.527 0.003 0.000 0.295 195 F C 1.175 176.784 175.800 -0.318 0.000 1.165 195 F CA -0.443 57.354 58.000 -0.339 0.000 1.399 195 F CB -0.201 38.381 39.000 -0.697 0.000 0.996 195 F HN 0.071 nan 8.300 nan 0.000 0.513 196 K N 2.410 122.745 120.400 -0.108 0.000 2.185 196 K HA 0.158 4.480 4.320 0.004 0.000 0.271 196 K C 0.008 176.568 176.600 -0.067 0.000 1.013 196 K CA -0.185 56.046 56.287 -0.093 0.000 0.943 196 K CB 0.501 32.947 32.500 -0.090 0.000 0.998 196 K HN 0.418 nan 8.250 nan 0.000 0.468 197 E N 0.723 120.892 120.200 -0.052 0.000 5.278 197 E HA -0.129 4.223 4.350 0.004 0.000 0.173 197 E C -1.343 175.246 176.600 -0.019 0.000 1.365 197 E CA 0.203 56.583 56.400 -0.034 0.000 1.205 197 E CB -2.217 27.459 29.700 -0.039 0.000 1.015 197 E HN 0.678 nan 8.360 nan 0.000 0.350 198 T N 0.000 114.549 114.554 -0.008 0.000 3.816 198 T HA 0.000 4.352 4.350 0.004 0.000 0.228 198 T CA 0.000 62.104 62.100 0.006 0.000 1.349 198 T CB 0.000 68.879 68.868 0.018 0.000 0.612 198 T HN 0.000 nan 8.240 nan 0.000 0.658