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 1usf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRSYRAQGPL PGFYHYYPGV PAVVGVRVEE RVNFCPAVWN TGLSADPPLF DATA SEQUENCE GVSISPKRFT HGLLLKARRF SASFHPFGQK DLVHWLGSHS GREVDKGQAP DATA SEQUENCE HFLGHTGVPI LEGAYAAYEL ELLEVHTFGD HDLFVGRVVA VWEEEGLLDE DATA SEQUENCE KGRPKPGLAL LYYGKGLYGR PAEETFAP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 R N 2.650 123.182 120.500 0.053 0.000 2.679 2 R HA 0.540 4.880 4.340 -0.000 0.000 0.268 2 R C -0.992 175.350 176.300 0.069 0.000 1.044 2 R CA 0.962 57.108 56.100 0.076 0.000 1.105 2 R CB 0.728 31.094 30.300 0.110 0.000 0.989 2 R HN 0.767 nan 8.270 nan 0.000 0.447 3 S N 2.954 118.704 115.700 0.082 0.000 2.537 3 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 3 S C -1.459 173.214 174.600 0.121 0.000 1.142 3 S CA -0.915 57.299 58.200 0.024 0.000 0.870 3 S CB 1.526 64.715 63.200 -0.018 0.000 1.112 3 S HN 0.694 nan 8.310 nan 0.000 0.466 4 Y N -0.557 119.744 120.300 0.002 0.000 2.609 4 Y HA 0.687 5.237 4.550 -0.000 0.000 0.336 4 Y C -0.758 175.138 175.900 -0.006 0.000 1.129 4 Y CA -1.270 56.831 58.100 0.002 0.000 1.040 4 Y CB 1.033 39.499 38.460 0.011 0.000 1.310 4 Y HN 0.965 nan 8.280 nan 0.000 0.460 5 R N 2.299 122.916 120.500 0.195 0.000 2.340 5 R HA 0.717 5.057 4.340 -0.000 0.000 0.300 5 R C -0.394 176.015 176.300 0.182 0.000 1.069 5 R CA -0.080 56.079 56.100 0.097 0.000 0.984 5 R CB 0.736 31.080 30.300 0.074 0.000 1.003 5 R HN 1.028 nan 8.270 nan 0.000 0.459 6 A N 3.941 126.801 122.820 0.066 0.000 2.488 6 A HA 0.074 4.393 4.320 -0.000 0.000 0.249 6 A C 0.032 177.661 177.584 0.075 0.000 1.083 6 A CA -0.051 52.042 52.037 0.093 0.000 0.768 6 A CB 0.443 19.442 19.000 -0.002 0.000 1.017 6 A HN 0.957 nan 8.150 nan 0.000 0.496 7 Q N 1.285 121.135 119.800 0.084 0.000 2.149 7 Q HA 0.416 4.756 4.340 -0.000 0.000 0.221 7 Q C 0.631 176.644 176.000 0.022 0.000 0.807 7 Q CA 0.445 56.274 55.803 0.044 0.000 1.000 7 Q CB 1.122 29.885 28.738 0.041 0.000 1.157 7 Q HN 1.212 nan 8.270 nan 0.000 0.487 8 G N 0.873 109.683 108.800 0.017 0.000 2.373 8 G HA2 0.052 4.012 3.960 -0.000 0.000 0.250 8 G HA3 0.052 4.012 3.960 -0.000 0.000 0.250 8 G C -2.770 172.118 174.900 -0.020 0.000 1.304 8 G CA -1.183 43.915 45.100 -0.003 0.000 0.948 8 G HN -0.046 nan 8.290 nan 0.000 0.474 9 P HA 0.451 nan 4.420 nan 0.000 0.266 9 P C 0.140 177.430 177.300 -0.016 0.000 1.195 9 P CA -0.246 62.820 63.100 -0.057 0.000 0.768 9 P CB 0.372 32.060 31.700 -0.020 0.000 0.838 10 L N 4.570 125.777 121.223 -0.027 0.000 2.436 10 L HA 0.139 4.479 4.340 -0.000 0.000 0.265 10 L C -0.914 176.016 176.870 0.100 0.000 1.168 10 L CA -1.466 53.439 54.840 0.109 0.000 0.815 10 L CB -0.008 42.181 42.059 0.218 0.000 1.109 10 L HN 0.350 nan 8.230 nan 0.000 0.462 11 P HA -0.086 nan 4.420 nan 0.000 0.216 11 P C 0.219 177.577 177.300 0.097 0.000 1.150 11 P CA 0.762 63.903 63.100 0.069 0.000 0.843 11 P CB 0.225 31.946 31.700 0.035 0.000 0.787 12 G N -1.256 107.622 108.800 0.131 0.000 2.668 12 G HA2 0.336 4.296 3.960 -0.000 0.000 0.284 12 G HA3 0.336 4.296 3.960 -0.000 0.000 0.284 12 G C -1.579 173.320 174.900 -0.001 0.000 1.456 12 G CA -0.235 44.906 45.100 0.067 0.000 1.214 12 G HN -0.104 nan 8.290 nan 0.000 0.568 13 F N 3.963 123.574 119.950 -0.564 0.000 2.640 13 F HA 0.482 5.009 4.527 -0.000 0.000 0.331 13 F C -0.322 175.086 175.800 -0.653 0.000 1.200 13 F CA -1.999 55.831 58.000 -0.283 0.000 1.278 13 F CB -0.172 38.802 39.000 -0.044 0.000 1.571 13 F HN 0.510 nan 8.300 nan 0.000 0.576 14 Y N -0.905 119.209 120.300 -0.310 0.000 2.675 14 Y HA 0.119 4.669 4.550 0.000 0.000 0.248 14 Y C 1.412 177.000 175.900 -0.519 0.000 1.161 14 Y CA -0.249 57.377 58.100 -0.789 0.000 1.203 14 Y CB -0.303 37.650 38.460 -0.845 0.000 1.262 14 Y HN 0.260 nan 8.280 nan 0.000 0.544 15 H N -1.008 118.011 119.070 -0.085 0.000 2.456 15 H HA -0.183 4.372 4.556 -0.000 0.000 0.296 15 H C 1.050 176.441 175.328 0.105 0.000 1.079 15 H CA 1.980 58.067 56.048 0.065 0.000 1.322 15 H CB -0.342 29.509 29.762 0.148 0.000 1.388 15 H HN 0.616 nan 8.280 nan 0.000 0.538 16 Y N -2.855 117.587 120.300 0.236 0.000 2.468 16 Y HA 0.271 4.821 4.550 0.000 0.000 0.268 16 Y C -0.305 175.719 175.900 0.208 0.000 1.177 16 Y CA -1.202 56.992 58.100 0.156 0.000 1.265 16 Y CB -0.701 37.771 38.460 0.020 0.000 1.103 16 Y HN -0.088 nan 8.280 nan 0.000 0.522 17 Y N 3.341 123.492 120.300 -0.248 0.000 2.334 17 Y HA 0.441 4.990 4.550 -0.000 0.000 0.325 17 Y C -1.523 174.367 175.900 -0.018 0.000 1.308 17 Y CA -3.103 54.919 58.100 -0.130 0.000 1.389 17 Y CB 0.084 38.449 38.460 -0.158 0.000 1.328 17 Y HN -0.001 nan 8.280 nan 0.000 0.532 18 P HA 0.453 nan 4.420 nan 0.000 0.276 18 P C -0.730 176.497 177.300 -0.122 0.000 1.261 18 P CA -0.378 62.630 63.100 -0.154 0.000 0.800 18 P CB 1.476 32.763 31.700 -0.689 0.000 1.066 19 G N -0.992 107.730 108.800 -0.129 0.000 2.690 19 G HA2 0.462 4.422 3.960 -0.000 0.000 0.293 19 G HA3 0.462 4.422 3.960 -0.000 0.000 0.293 19 G C -1.349 173.601 174.900 0.082 0.000 1.399 19 G CA -0.586 44.498 45.100 -0.025 0.000 0.890 19 G HN 0.346 nan 8.290 nan 0.000 0.485 20 V N 2.847 122.847 119.914 0.143 0.000 2.508 20 V HA 0.335 4.455 4.120 -0.000 0.000 0.281 20 V C -1.610 174.653 176.094 0.283 0.000 1.041 20 V CA -0.906 61.531 62.300 0.228 0.000 1.016 20 V CB 1.378 33.345 31.823 0.241 0.000 0.984 20 V HN 0.610 nan 8.190 nan 0.000 0.478 21 P HA 0.398 nan 4.420 nan 0.000 0.292 21 P C -0.925 176.555 177.300 0.301 0.000 1.287 21 P CA -0.401 62.850 63.100 0.252 0.000 0.800 21 P CB 1.553 33.349 31.700 0.159 0.000 0.945 22 A N 4.125 127.139 122.820 0.323 0.000 2.289 22 A HA 0.381 4.701 4.320 -0.000 0.000 0.298 22 A C 0.077 177.715 177.584 0.091 0.000 1.208 22 A CA -0.604 51.583 52.037 0.250 0.000 0.845 22 A CB 0.280 19.602 19.000 0.536 0.000 1.125 22 A HN 0.390 nan 8.150 nan 0.000 0.517 23 V N 4.324 124.217 119.914 -0.035 0.000 2.427 23 V HA 0.131 4.251 4.120 -0.000 0.000 0.268 23 V C 0.185 176.309 176.094 0.051 0.000 1.046 23 V CA -0.162 62.142 62.300 0.007 0.000 0.970 23 V CB 1.020 32.816 31.823 -0.045 0.000 1.001 23 V HN 0.583 nan 8.190 nan 0.000 0.476 24 V N 5.203 125.175 119.914 0.096 0.000 2.406 24 V HA 0.575 4.695 4.120 -0.000 0.000 0.272 24 V C 0.857 177.012 176.094 0.101 0.000 1.043 24 V CA -0.099 62.268 62.300 0.111 0.000 0.915 24 V CB 1.276 33.098 31.823 -0.001 0.000 0.988 24 V HN 0.929 nan 8.190 nan 0.000 0.466 25 G N 3.339 112.204 108.800 0.109 0.000 2.416 25 G HA2 0.612 4.572 3.960 -0.000 0.000 0.324 25 G HA3 0.612 4.572 3.960 -0.000 0.000 0.324 25 G C -1.301 173.502 174.900 -0.162 0.000 1.194 25 G CA -0.481 44.563 45.100 -0.094 0.000 0.922 25 G HN 0.671 nan 8.290 nan 0.000 0.467 26 V N 2.740 122.452 119.914 -0.338 0.000 2.888 26 V HA 0.860 4.980 4.120 -0.000 0.000 0.309 26 V C -0.880 175.041 176.094 -0.288 0.000 1.114 26 V CA -1.190 60.970 62.300 -0.233 0.000 0.940 26 V CB 2.173 33.858 31.823 -0.230 0.000 1.021 26 V HN 0.872 nan 8.190 nan 0.000 0.426 27 R N 4.225 124.610 120.500 -0.191 0.000 2.575 27 R HA 0.808 5.148 4.340 -0.000 0.000 0.293 27 R C -2.299 173.934 176.300 -0.111 0.000 0.983 27 R CA -0.470 55.531 56.100 -0.165 0.000 0.887 27 R CB 2.269 32.489 30.300 -0.133 0.000 1.184 27 R HN 0.563 nan 8.270 nan 0.000 0.445 28 V N 5.472 125.325 119.914 -0.101 0.000 2.380 28 V HA 0.255 4.375 4.120 -0.000 0.000 0.286 28 V C 0.302 176.370 176.094 -0.044 0.000 1.015 28 V CA -0.392 61.864 62.300 -0.073 0.000 0.834 28 V CB 0.961 32.728 31.823 -0.094 0.000 1.009 28 V HN 1.088 nan 8.190 nan 0.000 0.428 29 E N 2.884 123.067 120.200 -0.027 0.000 3.132 29 E HA -0.351 3.999 4.350 -0.000 0.000 0.362 29 E C 0.756 177.351 176.600 -0.008 0.000 1.473 29 E CA 1.848 58.242 56.400 -0.011 0.000 1.471 29 E CB -0.416 29.281 29.700 -0.005 0.000 1.727 29 E HN 0.854 nan 8.360 nan 0.000 0.509 30 E N 0.798 120.998 120.200 -0.000 0.000 2.442 30 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 30 E C 0.555 177.155 176.600 0.000 0.000 1.030 30 E CA 0.236 56.641 56.400 0.008 0.000 0.869 30 E CB 0.124 29.834 29.700 0.018 0.000 0.857 30 E HN 0.046 nan 8.360 nan 0.000 0.505 31 R N 1.098 121.592 120.500 -0.011 0.000 2.298 31 R HA 0.234 4.574 4.340 -0.000 0.000 0.310 31 R C -1.195 175.054 176.300 -0.086 0.000 1.068 31 R CA -0.188 55.902 56.100 -0.016 0.000 0.957 31 R CB 0.447 30.763 30.300 0.027 0.000 1.003 31 R HN -0.144 nan 8.270 nan 0.000 0.454 32 V N 5.037 124.871 119.914 -0.132 0.000 2.555 32 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 32 V C -0.482 175.399 176.094 -0.356 0.000 1.038 32 V CA -0.816 61.286 62.300 -0.329 0.000 0.887 32 V CB 1.874 33.410 31.823 -0.480 0.000 0.991 32 V HN 0.859 nan 8.190 nan 0.000 0.434 33 N N 2.421 120.809 118.700 -0.520 0.000 2.284 33 N HA 0.727 5.467 4.740 -0.000 0.000 0.289 33 N C -1.714 173.386 175.510 -0.683 0.000 1.179 33 N CA -0.408 52.417 53.050 -0.376 0.000 0.774 33 N CB 1.952 40.388 38.487 -0.085 0.000 1.548 33 N HN 0.409 nan 8.380 nan 0.000 0.473 34 F N 0.641 120.558 119.950 -0.056 0.000 2.565 34 F HA 0.597 5.123 4.527 -0.000 0.000 0.313 34 F C -0.332 175.429 175.800 -0.065 0.000 1.091 34 F CA -0.812 57.142 58.000 -0.076 0.000 0.915 34 F CB 1.705 40.657 39.000 -0.081 0.000 1.208 34 F HN 0.584 nan 8.300 nan 0.000 0.453 35 C N 3.058 122.427 119.300 0.117 0.000 2.931 35 C HA 0.647 5.106 4.460 -0.000 0.000 0.370 35 C C -3.117 171.886 174.990 0.021 0.000 1.071 35 C CA -2.007 57.030 59.018 0.032 0.000 1.266 35 C CB 1.947 29.680 27.740 -0.013 0.000 1.691 35 C HN 0.569 nan 8.230 nan 0.000 0.511 36 P HA 0.443 nan 4.420 nan 0.000 0.275 36 P C -0.510 176.798 177.300 0.013 0.000 1.228 36 P CA 0.440 63.541 63.100 0.001 0.000 0.786 36 P CB 1.368 33.044 31.700 -0.039 0.000 0.927 37 A N 3.018 125.882 122.820 0.072 0.000 2.499 37 A HA 0.296 4.616 4.320 -0.000 0.000 0.280 37 A C 0.487 178.176 177.584 0.175 0.000 1.135 37 A CA -0.570 51.533 52.037 0.110 0.000 0.744 37 A CB 1.154 20.243 19.000 0.148 0.000 1.213 37 A HN 0.352 nan 8.150 nan 0.000 0.434 38 V N 2.450 122.452 119.914 0.148 0.000 3.041 38 V HA 0.042 4.162 4.120 -0.000 0.000 0.260 38 V C -0.023 176.281 176.094 0.350 0.000 1.105 38 V CA 0.809 63.239 62.300 0.217 0.000 1.125 38 V CB -0.400 31.563 31.823 0.234 0.000 0.730 38 V HN 0.755 nan 8.190 nan 0.000 0.479 39 W N 3.237 124.606 121.300 0.115 0.000 2.072 39 W HA 0.396 5.056 4.660 0.000 0.000 0.413 39 W C 0.179 176.738 176.519 0.067 0.000 0.865 39 W CA -1.130 56.264 57.345 0.082 0.000 1.579 39 W CB -0.994 28.522 29.460 0.093 0.000 1.720 39 W HN 0.614 nan 8.180 nan 0.000 0.301 40 N N 0.188 119.027 118.700 0.232 0.000 2.416 40 N HA 0.750 5.490 4.740 -0.000 0.000 0.276 40 N C -1.094 174.399 175.510 -0.029 0.000 1.261 40 N CA -0.684 52.393 53.050 0.045 0.000 0.790 40 N CB 2.662 41.258 38.487 0.182 0.000 1.554 40 N HN -0.107 nan 8.380 nan 0.000 0.481 41 T N -0.863 113.532 114.554 -0.264 0.000 2.827 41 T HA 0.597 4.947 4.350 -0.000 0.000 0.328 41 T C -0.639 174.014 174.700 -0.079 0.000 1.598 41 T CA -0.458 61.594 62.100 -0.079 0.000 1.043 41 T CB 0.629 69.466 68.868 -0.051 0.000 1.447 41 T HN 0.910 nan 8.240 nan 0.000 0.491 42 G N 1.326 110.228 108.800 0.169 0.000 2.527 42 G HA2 0.551 4.511 3.960 -0.000 0.000 0.248 42 G HA3 0.551 4.511 3.960 -0.000 0.000 0.248 42 G C 0.454 175.421 174.900 0.112 0.000 1.231 42 G CA -0.414 44.841 45.100 0.258 0.000 0.838 42 G HN 0.748 nan 8.290 nan 0.000 0.570 43 L N -0.070 121.224 121.223 0.118 0.000 3.076 43 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 43 L C 0.753 177.661 176.870 0.063 0.000 1.152 43 L CA 0.204 55.086 54.840 0.070 0.000 0.996 43 L CB 0.901 43.003 42.059 0.072 0.000 1.453 43 L HN 0.569 nan 8.230 nan 0.000 0.571 44 S N -1.393 114.353 115.700 0.076 0.000 2.556 44 S HA 0.630 5.100 4.470 -0.000 0.000 0.280 44 S C 0.005 174.635 174.600 0.049 0.000 1.141 44 S CA 0.135 58.366 58.200 0.053 0.000 0.883 44 S CB 1.789 65.017 63.200 0.047 0.000 1.103 44 S HN 0.076 nan 8.310 nan 0.000 0.453 45 A N 2.290 125.130 122.820 0.034 0.000 1.924 45 A HA 0.381 4.701 4.320 -0.000 0.000 0.211 45 A C 0.373 177.964 177.584 0.011 0.000 1.198 45 A CA 0.771 52.822 52.037 0.024 0.000 0.657 45 A CB -0.132 18.882 19.000 0.023 0.000 0.852 45 A HN 0.705 nan 8.150 nan 0.000 0.454 46 D N 0.451 120.858 120.400 0.013 0.000 2.421 46 D HA 0.415 5.055 4.640 -0.000 0.000 0.254 46 D C -2.657 173.649 176.300 0.011 0.000 1.238 46 D CA -1.567 52.437 54.000 0.007 0.000 0.919 46 D CB 1.358 42.161 40.800 0.006 0.000 1.152 46 D HN 0.187 nan 8.370 nan 0.000 0.552 47 P HA 0.369 nan 4.420 nan 0.000 0.274 47 P C -2.720 174.583 177.300 0.005 0.000 1.246 47 P CA -1.473 61.630 63.100 0.005 0.000 0.795 47 P CB 0.366 32.070 31.700 0.008 0.000 1.006 48 P HA 0.210 nan 4.420 nan 0.000 0.275 48 P C -0.697 176.598 177.300 -0.008 0.000 1.276 48 P CA 0.384 63.466 63.100 -0.031 0.000 0.782 48 P CB 0.413 32.054 31.700 -0.099 0.000 0.851 49 L N 4.751 126.008 121.223 0.057 0.000 2.362 49 L HA 0.612 4.952 4.340 -0.000 0.000 0.271 49 L C -0.275 176.737 176.870 0.238 0.000 1.002 49 L CA -0.992 53.920 54.840 0.120 0.000 0.818 49 L CB 1.856 43.979 42.059 0.107 0.000 1.298 49 L HN 0.250 nan 8.230 nan 0.000 0.420 50 F N 0.839 120.857 119.950 0.114 0.000 2.569 50 F HA 0.796 5.323 4.527 -0.000 0.000 0.312 50 F C -0.088 175.886 175.800 0.290 0.000 1.109 50 F CA -0.490 57.636 58.000 0.210 0.000 0.919 50 F CB 2.126 41.294 39.000 0.281 0.000 1.211 50 F HN 0.366 nan 8.300 nan 0.000 0.446 51 G N 3.324 111.921 108.800 -0.339 0.000 2.481 51 G HA2 0.632 4.592 3.960 -0.000 0.000 0.315 51 G HA3 0.632 4.592 3.960 -0.000 0.000 0.315 51 G C -1.901 172.876 174.900 -0.206 0.000 1.231 51 G CA -0.788 44.255 45.100 -0.095 0.000 0.968 51 G HN 1.110 nan 8.290 nan 0.000 0.482 52 V N -1.390 118.583 119.914 0.099 0.000 2.709 52 V HA 0.816 4.936 4.120 -0.000 0.000 0.308 52 V C -0.157 176.110 176.094 0.288 0.000 1.062 52 V CA -1.007 61.385 62.300 0.154 0.000 0.901 52 V CB 1.504 33.422 31.823 0.159 0.000 1.003 52 V HN 0.759 nan 8.190 nan 0.000 0.425 53 S N 5.576 121.495 115.700 0.365 0.000 2.420 53 S HA 0.732 5.202 4.470 -0.000 0.000 0.313 53 S C -0.543 174.401 174.600 0.573 0.000 1.079 53 S CA -0.599 57.910 58.200 0.515 0.000 1.104 53 S CB -0.031 63.529 63.200 0.600 0.000 0.969 53 S HN 0.623 nan 8.310 nan 0.000 0.471 54 I N 3.819 124.717 120.570 0.546 0.000 2.433 54 I HA 0.338 4.508 4.170 -0.000 0.000 0.292 54 I C 0.667 176.954 176.117 0.284 0.000 1.001 54 I CA -0.620 60.905 61.300 0.374 0.000 1.119 54 I CB 1.415 39.507 38.000 0.155 0.000 1.289 54 I HN 0.605 nan 8.210 nan 0.000 0.438 55 S N 7.789 123.409 115.700 -0.133 0.000 2.564 55 S HA 0.269 4.739 4.470 -0.000 0.000 0.278 55 S C -1.272 173.215 174.600 -0.188 0.000 1.333 55 S CA -0.899 57.050 58.200 -0.419 0.000 1.048 55 S CB 0.765 63.603 63.200 -0.603 0.000 0.900 55 S HN 0.496 nan 8.310 nan 0.000 0.505 56 P HA -0.043 nan 4.420 nan 0.000 0.231 56 P C 0.419 177.519 177.300 -0.335 0.000 1.158 56 P CA 0.878 63.541 63.100 -0.729 0.000 0.763 56 P CB 0.066 31.404 31.700 -0.604 0.000 0.805 57 K N -0.698 119.582 120.400 -0.201 0.000 2.366 57 K HA 0.027 4.346 4.320 -0.000 0.000 0.198 57 K C 0.832 177.400 176.600 -0.053 0.000 1.044 57 K CA 0.183 56.404 56.287 -0.110 0.000 0.973 57 K CB 0.081 32.523 32.500 -0.097 0.000 0.767 57 K HN 0.121 nan 8.250 nan 0.000 0.475 58 R N 0.370 120.846 120.500 -0.041 0.000 2.441 58 R HA 0.038 4.378 4.340 -0.000 0.000 0.284 58 R C 0.806 177.155 176.300 0.082 0.000 1.070 58 R CA -0.203 55.906 56.100 0.016 0.000 1.047 58 R CB 0.040 30.338 30.300 -0.003 0.000 1.016 58 R HN 0.086 nan 8.270 nan 0.000 0.477 59 F N 1.795 121.709 119.950 -0.061 0.000 2.216 59 F HA -0.219 4.308 4.527 0.000 0.000 0.300 59 F C 1.574 177.336 175.800 -0.064 0.000 1.085 59 F CA 1.659 59.625 58.000 -0.056 0.000 1.326 59 F CB 0.244 39.202 39.000 -0.070 0.000 1.027 59 F HN 0.448 nan 8.300 nan 0.000 0.497 60 T N -0.620 113.877 114.554 -0.096 0.000 2.803 60 T HA -0.269 4.080 4.350 -0.000 0.000 0.269 60 T C 1.877 176.393 174.700 -0.306 0.000 1.052 60 T CA 1.530 63.479 62.100 -0.252 0.000 1.136 60 T CB -0.651 68.104 68.868 -0.189 0.000 0.864 60 T HN 0.490 nan 8.240 nan 0.000 0.467 61 H N 1.083 119.993 119.070 -0.266 0.000 2.290 61 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 61 H C 2.544 177.770 175.328 -0.171 0.000 1.087 61 H CA 1.998 57.924 56.048 -0.205 0.000 1.291 61 H CB -0.722 29.018 29.762 -0.038 0.000 1.369 61 H HN 0.432 nan 8.280 nan 0.000 0.492 62 G N 0.921 109.719 108.800 -0.004 0.000 2.422 62 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.218 62 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.218 62 G C 2.164 176.932 174.900 -0.219 0.000 1.146 62 G CA 0.704 45.761 45.100 -0.072 0.000 0.769 62 G HN 0.371 nan 8.290 nan 0.000 0.547 63 L N -0.162 120.835 121.223 -0.377 0.000 2.046 63 L HA -0.013 4.327 4.340 -0.000 0.000 0.208 63 L C 2.898 179.602 176.870 -0.276 0.000 1.077 63 L CA 0.546 55.166 54.840 -0.367 0.000 0.747 63 L CB -0.410 41.364 42.059 -0.474 0.000 0.896 63 L HN 0.191 nan 8.230 nan 0.000 0.432 64 L N -0.512 120.497 121.223 -0.357 0.000 2.046 64 L HA -0.229 4.110 4.340 -0.000 0.000 0.208 64 L C 2.482 179.269 176.870 -0.137 0.000 1.077 64 L CA 1.157 55.780 54.840 -0.361 0.000 0.747 64 L CB -0.390 41.147 42.059 -0.870 0.000 0.896 64 L HN 0.276 nan 8.230 nan 0.000 0.432 65 L N -0.630 120.535 121.223 -0.097 0.000 2.201 65 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 65 L C 2.529 179.384 176.870 -0.025 0.000 1.105 65 L CA 1.171 56.006 54.840 -0.007 0.000 0.775 65 L CB -0.359 41.696 42.059 -0.007 0.000 0.913 65 L HN 0.247 nan 8.230 nan 0.000 0.440 66 K N -0.101 120.262 120.400 -0.062 0.000 2.067 66 K HA 0.012 4.332 4.320 -0.000 0.000 0.203 66 K C 2.266 178.844 176.600 -0.036 0.000 1.048 66 K CA 1.086 57.342 56.287 -0.051 0.000 0.954 66 K CB -0.098 32.356 32.500 -0.076 0.000 0.737 66 K HN 0.198 nan 8.250 nan 0.000 0.444 67 A N 1.022 123.813 122.820 -0.048 0.000 1.897 67 A HA -0.094 4.226 4.320 -0.000 0.000 0.215 67 A C 0.687 178.286 177.584 0.026 0.000 1.181 67 A CA 0.854 52.880 52.037 -0.020 0.000 0.620 67 A CB -0.089 18.889 19.000 -0.037 0.000 0.821 67 A HN 0.260 nan 8.150 nan 0.000 0.443 68 R N -1.589 118.943 120.500 0.053 0.000 3.951 68 R HA -0.144 4.195 4.340 -0.000 0.000 0.352 68 R C -0.605 175.787 176.300 0.153 0.000 1.178 68 R CA 1.380 57.544 56.100 0.106 0.000 0.949 68 R CB -2.185 28.155 30.300 0.066 0.000 1.452 68 R HN 0.761 nan 8.270 nan 0.000 0.540 69 R N -0.599 120.008 120.500 0.178 0.000 2.643 69 R HA 0.673 5.013 4.340 -0.000 0.000 0.269 69 R C -0.510 175.951 176.300 0.269 0.000 1.037 69 R CA -0.592 55.603 56.100 0.159 0.000 0.894 69 R CB 1.942 32.279 30.300 0.060 0.000 1.238 69 R HN 0.047 nan 8.270 nan 0.000 0.459 70 F N -1.577 118.372 119.950 -0.002 0.000 2.807 70 F HA 0.614 5.140 4.527 -0.000 0.000 0.316 70 F C -1.032 174.776 175.800 0.014 0.000 1.162 70 F CA -1.092 56.888 58.000 -0.034 0.000 0.910 70 F CB 1.238 40.199 39.000 -0.064 0.000 1.314 70 F HN 0.470 nan 8.300 nan 0.000 0.454 71 S N 1.026 116.806 115.700 0.132 0.000 2.621 71 S HA 0.941 5.411 4.470 -0.000 0.000 0.302 71 S C -0.941 173.749 174.600 0.151 0.000 1.093 71 S CA -0.271 57.945 58.200 0.027 0.000 1.017 71 S CB 1.676 64.847 63.200 -0.048 0.000 1.077 71 S HN 1.706 nan 8.310 nan 0.000 0.517 72 A N 1.712 124.542 122.820 0.017 0.000 2.411 72 A HA 0.721 5.041 4.320 -0.000 0.000 0.285 72 A C -0.134 177.055 177.584 -0.658 0.000 1.129 72 A CA -0.676 51.297 52.037 -0.107 0.000 0.736 72 A CB 0.783 19.879 19.000 0.160 0.000 1.186 72 A HN 1.389 nan 8.150 nan 0.000 0.445 73 S N 0.986 116.251 115.700 -0.725 0.000 2.578 73 S HA 0.903 5.373 4.470 -0.000 0.000 0.301 73 S C -0.885 172.980 174.600 -1.226 0.000 1.091 73 S CA -0.561 57.091 58.200 -0.912 0.000 1.032 73 S CB 1.016 63.980 63.200 -0.394 0.000 1.064 73 S HN 0.425 nan 8.310 nan 0.000 0.508 74 F N 1.272 120.891 119.950 -0.552 0.000 2.477 74 F HA 0.461 4.988 4.527 -0.000 0.000 0.335 74 F C 0.722 175.798 175.800 -1.208 0.000 1.130 74 F CA -0.650 56.970 58.000 -0.634 0.000 0.948 74 F CB 1.380 40.032 39.000 -0.580 0.000 1.154 74 F HN 0.585 nan 8.300 nan 0.000 0.439 75 H N 2.973 121.808 119.070 -0.392 0.000 2.529 75 H HA 0.364 4.920 4.556 -0.000 0.000 0.348 75 H C -2.427 172.984 175.328 0.138 0.000 1.152 75 H CA -1.742 54.169 56.048 -0.227 0.000 1.202 75 H CB 2.212 31.898 29.762 -0.127 0.000 1.562 75 H HN 0.285 nan 8.280 nan 0.000 0.515 76 P HA -0.081 nan 4.420 nan 0.000 0.272 76 P C 0.861 178.348 177.300 0.312 0.000 1.230 76 P CA -0.162 63.197 63.100 0.433 0.000 0.788 76 P CB 0.890 32.786 31.700 0.327 0.000 0.949 77 F N 2.541 122.599 119.950 0.180 0.000 2.192 77 F HA -0.138 4.388 4.527 -0.000 0.000 0.301 77 F C 2.232 178.080 175.800 0.080 0.000 1.079 77 F CA 2.410 60.486 58.000 0.128 0.000 1.303 77 F CB -1.074 37.990 39.000 0.108 0.000 1.024 77 F HN 0.419 nan 8.300 nan 0.000 0.494 78 G N -0.713 108.112 108.800 0.042 0.000 2.479 78 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 78 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 78 G C 1.322 176.131 174.900 -0.150 0.000 1.115 78 G CA 0.678 45.736 45.100 -0.071 0.000 0.757 78 G HN 0.515 nan 8.290 nan 0.000 0.560 79 Q N -0.472 119.259 119.800 -0.115 0.000 2.204 79 Q HA 0.192 4.532 4.340 -0.000 0.000 0.209 79 Q C 1.955 177.825 176.000 -0.217 0.000 0.861 79 Q CA -0.267 55.456 55.803 -0.134 0.000 0.971 79 Q CB 0.395 29.096 28.738 -0.063 0.000 1.095 79 Q HN 0.550 nan 8.270 nan 0.000 0.486 80 K N 1.153 121.341 120.400 -0.353 0.000 2.059 80 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 80 K C 0.753 177.115 176.600 -0.398 0.000 1.050 80 K CA 2.053 58.054 56.287 -0.476 0.000 0.927 80 K CB 0.185 32.265 32.500 -0.700 0.000 0.714 80 K HN 0.112 nan 8.250 nan 0.000 0.447 81 D N 0.732 120.968 120.400 -0.274 0.000 2.117 81 D HA -0.165 4.474 4.640 -0.000 0.000 0.197 81 D C 1.870 178.155 176.300 -0.026 0.000 0.987 81 D CA 0.904 54.830 54.000 -0.124 0.000 0.829 81 D CB -0.247 40.492 40.800 -0.101 0.000 0.961 81 D HN 0.206 nan 8.370 nan 0.000 0.460 82 L N 0.532 121.700 121.223 -0.092 0.000 2.027 82 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 82 L C 2.169 179.029 176.870 -0.016 0.000 1.074 82 L CA 1.319 56.122 54.840 -0.062 0.000 0.745 82 L CB -0.554 41.410 42.059 -0.159 0.000 0.898 82 L HN -0.119 nan 8.230 nan 0.000 0.433 83 V N -0.391 119.453 119.914 -0.116 0.000 2.343 83 V HA -0.338 3.782 4.120 -0.000 0.000 0.247 83 V C 2.589 178.680 176.094 -0.004 0.000 1.051 83 V CA 2.062 64.300 62.300 -0.102 0.000 1.036 83 V CB -1.020 30.733 31.823 -0.116 0.000 0.654 83 V HN 0.698 nan 8.190 nan 0.000 0.451 84 H N -1.570 117.429 119.070 -0.117 0.000 2.353 84 H HA -0.263 4.293 4.556 -0.000 0.000 0.300 84 H C 1.926 177.315 175.328 0.101 0.000 1.090 84 H CA 2.239 58.285 56.048 -0.002 0.000 1.327 84 H CB -0.337 29.367 29.762 -0.097 0.000 1.383 84 H HN 0.550 nan 8.280 nan 0.000 0.508 85 W N 0.816 122.065 121.300 -0.086 0.000 2.358 85 W HA -0.151 4.508 4.660 -0.000 0.000 0.303 85 W C 1.781 178.305 176.519 0.008 0.000 1.208 85 W CA 1.743 59.068 57.345 -0.034 0.000 1.274 85 W CB -0.393 29.040 29.460 -0.045 0.000 1.138 85 W HN 0.233 nan 8.180 nan 0.000 0.515 86 L N 0.109 121.393 121.223 0.102 0.000 2.191 86 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 86 L C 2.369 179.146 176.870 -0.154 0.000 1.103 86 L CA 1.320 56.139 54.840 -0.035 0.000 0.769 86 L CB -1.209 40.893 42.059 0.070 0.000 0.908 86 L HN 0.225 nan 8.230 nan 0.000 0.438 87 G N -2.150 106.551 108.800 -0.165 0.000 3.189 87 G HA2 0.024 3.984 3.960 -0.000 0.000 0.225 87 G HA3 0.024 3.984 3.960 -0.000 0.000 0.225 87 G C 1.101 175.837 174.900 -0.273 0.000 1.159 87 G CA 0.092 45.084 45.100 -0.181 0.000 0.763 87 G HN 0.265 nan 8.290 nan 0.000 0.549 88 S N -0.494 114.961 115.700 -0.408 0.000 2.603 88 S HA 0.291 4.761 4.470 -0.000 0.000 0.232 88 S C -0.369 173.732 174.600 -0.832 0.000 1.016 88 S CA -0.352 57.516 58.200 -0.554 0.000 0.976 88 S CB 0.390 63.188 63.200 -0.668 0.000 0.921 88 S HN 0.504 nan 8.310 nan 0.000 0.516 89 H N 0.089 118.842 119.070 -0.530 0.000 2.961 89 H HA 0.621 5.177 4.556 -0.000 0.000 0.371 89 H C -0.603 174.497 175.328 -0.379 0.000 1.190 89 H CA -0.561 55.178 56.048 -0.515 0.000 1.138 89 H CB 1.516 30.768 29.762 -0.849 0.000 1.816 89 H HN 0.058 nan 8.280 nan 0.000 0.551 90 S N 0.150 115.748 115.700 -0.170 0.000 2.549 90 S HA 0.410 4.880 4.470 -0.000 0.000 0.297 90 S C 1.378 175.858 174.600 -0.201 0.000 1.115 90 S CA -0.154 57.955 58.200 -0.151 0.000 1.059 90 S CB 0.958 64.078 63.200 -0.135 0.000 1.046 90 S HN 0.880 nan 8.310 nan 0.000 0.506 91 G N 2.564 111.240 108.800 -0.207 0.000 2.625 91 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.214 91 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.214 91 G C 1.280 175.647 174.900 -0.888 0.000 1.132 91 G CA 0.118 44.986 45.100 -0.386 0.000 0.782 91 G HN 0.773 nan 8.290 nan 0.000 0.538 92 R N -0.201 119.833 120.500 -0.776 0.000 2.189 92 R HA 0.045 4.385 4.340 -0.000 0.000 0.218 92 R C 1.609 177.700 176.300 -0.348 0.000 1.074 92 R CA 1.099 56.813 56.100 -0.644 0.000 0.991 92 R CB 0.103 30.195 30.300 -0.347 0.000 0.883 92 R HN 0.426 nan 8.270 nan 0.000 0.457 93 E N -0.688 119.358 120.200 -0.256 0.000 2.572 93 E HA 0.122 4.472 4.350 -0.000 0.000 0.220 93 E C -0.662 175.881 176.600 -0.095 0.000 0.945 93 E CA -0.093 56.221 56.400 -0.144 0.000 1.070 93 E CB 1.847 31.489 29.700 -0.097 0.000 1.090 93 E HN -0.106 nan 8.360 nan 0.000 0.506 94 V N 1.091 120.940 119.914 -0.109 0.000 2.969 94 V HA 0.189 4.309 4.120 -0.000 0.000 0.304 94 V C -1.967 174.120 176.094 -0.012 0.000 1.192 94 V CA -0.927 61.358 62.300 -0.025 0.000 0.962 94 V CB 2.245 34.083 31.823 0.025 0.000 1.045 94 V HN -0.038 nan 8.190 nan 0.000 0.428 95 D N 4.537 124.960 120.400 0.040 0.000 2.435 95 D HA 0.247 4.887 4.640 -0.000 0.000 0.230 95 D C 0.993 177.377 176.300 0.140 0.000 1.215 95 D CA 0.162 54.195 54.000 0.056 0.000 0.947 95 D CB 0.958 41.785 40.800 0.045 0.000 1.048 95 D HN 0.581 nan 8.370 nan 0.000 0.512 96 K N 1.600 122.097 120.400 0.163 0.000 2.504 96 K HA 0.013 4.333 4.320 -0.000 0.000 0.195 96 K C 1.810 178.580 176.600 0.284 0.000 1.036 96 K CA 0.406 56.873 56.287 0.300 0.000 0.984 96 K CB 0.323 32.992 32.500 0.283 0.000 0.788 96 K HN 0.411 nan 8.250 nan 0.000 0.488 97 G N 0.943 109.825 108.800 0.137 0.000 2.559 97 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 97 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 97 G C 1.263 176.300 174.900 0.228 0.000 1.126 97 G CA 0.223 45.370 45.100 0.078 0.000 0.778 97 G HN 0.186 nan 8.290 nan 0.000 0.543 98 Q N 0.275 120.189 119.800 0.190 0.000 2.472 98 Q HA 0.246 4.585 4.340 -0.000 0.000 0.208 98 Q C 1.397 177.479 176.000 0.137 0.000 0.958 98 Q CA 0.244 56.138 55.803 0.152 0.000 0.932 98 Q CB -0.178 28.600 28.738 0.067 0.000 1.007 98 Q HN 0.429 nan 8.270 nan 0.000 0.508 99 A N 2.766 125.692 122.820 0.175 0.000 2.477 99 A HA 0.299 4.619 4.320 -0.000 0.000 0.246 99 A C -2.120 175.549 177.584 0.141 0.000 1.078 99 A CA -1.054 51.017 52.037 0.056 0.000 0.770 99 A CB -0.231 18.755 19.000 -0.023 0.000 1.011 99 A HN -0.021 nan 8.150 nan 0.000 0.494 100 P HA 0.079 nan 4.420 nan 0.000 0.260 100 P C -0.343 176.994 177.300 0.061 0.000 1.172 100 P CA 1.129 64.233 63.100 0.006 0.000 0.760 100 P CB 0.158 31.832 31.700 -0.043 0.000 0.773 101 H N 1.389 120.471 119.070 0.020 0.000 2.932 101 H HA 0.588 5.144 4.556 -0.000 0.000 0.307 101 H C -1.380 174.014 175.328 0.110 0.000 1.391 101 H CA -0.924 55.141 56.048 0.028 0.000 1.130 101 H CB 0.725 30.560 29.762 0.123 0.000 1.836 101 H HN 0.333 nan 8.280 nan 0.000 0.522 102 F N -0.309 119.628 119.950 -0.021 0.000 2.650 102 F HA 0.716 5.243 4.527 -0.000 0.000 0.320 102 F C -1.806 173.979 175.800 -0.024 0.000 1.091 102 F CA -1.406 56.524 58.000 -0.116 0.000 0.962 102 F CB 1.440 40.320 39.000 -0.201 0.000 1.363 102 F HN 0.377 nan 8.300 nan 0.000 0.482 103 L N 2.155 123.433 121.223 0.092 0.000 2.295 103 L HA 0.655 4.995 4.340 -0.000 0.000 0.285 103 L C 0.747 177.621 176.870 0.007 0.000 1.035 103 L CA -0.809 54.021 54.840 -0.015 0.000 0.806 103 L CB 1.320 43.416 42.059 0.063 0.000 1.214 103 L HN 1.020 nan 8.230 nan 0.000 0.426 104 G N 0.030 108.759 108.800 -0.119 0.000 2.588 104 G HA2 0.076 4.036 3.960 -0.000 0.000 0.278 104 G HA3 0.076 4.036 3.960 -0.000 0.000 0.278 104 G C 0.776 175.763 174.900 0.144 0.000 1.307 104 G CA -0.304 44.812 45.100 0.026 0.000 1.016 104 G HN 0.738 nan 8.290 nan 0.000 0.503 105 H N -0.657 118.666 119.070 0.422 0.000 2.421 105 H HA -0.119 4.436 4.556 -0.000 0.000 0.298 105 H C 2.624 178.047 175.328 0.158 0.000 1.087 105 H CA 1.955 58.159 56.048 0.260 0.000 1.330 105 H CB -0.382 29.509 29.762 0.214 0.000 1.388 105 H HN 0.531 nan 8.280 nan 0.000 0.526 106 T N -3.322 111.379 114.554 0.245 0.000 3.107 106 T HA 0.316 4.666 4.350 -0.000 0.000 0.249 106 T C 1.658 176.413 174.700 0.092 0.000 1.096 106 T CA 0.611 62.797 62.100 0.143 0.000 1.012 106 T CB 0.177 69.111 68.868 0.111 0.000 0.977 106 T HN 0.512 nan 8.240 nan 0.000 0.527 107 G N 1.158 110.011 108.800 0.088 0.000 2.175 107 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 107 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 107 G C 0.173 175.075 174.900 0.005 0.000 0.982 107 G CA -0.004 45.124 45.100 0.048 0.000 0.641 107 G HN 1.436 nan 8.290 nan 0.000 0.527 108 V N -0.894 119.015 119.914 -0.009 0.000 2.775 108 V HA 0.700 4.820 4.120 -0.000 0.000 0.299 108 V C -1.548 174.471 176.094 -0.125 0.000 1.062 108 V CA -1.690 60.577 62.300 -0.055 0.000 1.063 108 V CB 1.304 33.103 31.823 -0.040 0.000 0.994 108 V HN 0.234 nan 8.190 nan 0.000 0.483 109 P HA 0.510 nan 4.420 nan 0.000 0.286 109 P C -0.846 176.364 177.300 -0.150 0.000 1.269 109 P CA -0.239 62.759 63.100 -0.171 0.000 0.787 109 P CB 1.190 32.695 31.700 -0.325 0.000 0.920 110 I N 3.917 124.263 120.570 -0.373 0.000 2.389 110 I HA 0.204 4.374 4.170 -0.000 0.000 0.288 110 I C 0.486 176.397 176.117 -0.344 0.000 0.999 110 I CA -1.298 59.695 61.300 -0.512 0.000 1.129 110 I CB 1.841 39.094 38.000 -1.246 0.000 1.288 110 I HN 0.197 nan 8.210 nan 0.000 0.444 111 L N 7.303 128.403 121.223 -0.205 0.000 2.513 111 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 111 L C 0.500 177.334 176.870 -0.060 0.000 1.187 111 L CA 0.601 55.216 54.840 -0.375 0.000 0.895 111 L CB 0.046 41.709 42.059 -0.661 0.000 1.147 111 L HN 0.507 nan 8.230 nan 0.000 0.483 112 E N 3.841 124.036 120.200 -0.008 0.000 2.398 112 E HA 0.353 4.703 4.350 -0.000 0.000 0.263 112 E C 0.873 177.529 176.600 0.093 0.000 1.046 112 E CA 0.631 57.089 56.400 0.097 0.000 0.908 112 E CB 0.484 30.232 29.700 0.080 0.000 0.963 112 E HN 0.933 nan 8.360 nan 0.000 0.431 113 G N 1.202 110.053 108.800 0.085 0.000 2.195 113 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.224 113 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.224 113 G C 0.330 175.249 174.900 0.030 0.000 0.990 113 G CA -0.103 45.048 45.100 0.084 0.000 0.639 113 G HN 0.778 nan 8.290 nan 0.000 0.514 114 A N 0.042 122.757 122.820 -0.177 0.000 2.386 114 A HA 0.623 4.943 4.320 -0.000 0.000 0.248 114 A C 0.900 178.354 177.584 -0.216 0.000 1.082 114 A CA 0.750 52.429 52.037 -0.595 0.000 0.789 114 A CB 0.104 18.588 19.000 -0.859 0.000 1.025 114 A HN 1.402 nan 8.150 nan 0.000 0.490 115 Y N -0.451 119.789 120.300 -0.099 0.000 2.517 115 Y HA 0.561 5.111 4.550 -0.000 0.000 0.281 115 Y C 0.553 176.473 175.900 0.034 0.000 1.125 115 Y CA -0.263 57.837 58.100 -0.000 0.000 1.283 115 Y CB -0.392 38.081 38.460 0.022 0.000 1.042 115 Y HN 0.825 nan 8.280 nan 0.000 0.547 116 A N 0.084 122.887 122.820 -0.028 0.000 2.608 116 A HA 0.897 5.217 4.320 -0.000 0.000 0.292 116 A C -1.448 176.113 177.584 -0.038 0.000 1.066 116 A CA -0.375 51.721 52.037 0.098 0.000 0.676 116 A CB 0.764 19.895 19.000 0.219 0.000 1.277 116 A HN 0.861 nan 8.150 nan 0.000 0.413 117 A N 0.100 122.941 122.820 0.034 0.000 2.605 117 A HA 0.751 5.071 4.320 -0.000 0.000 0.294 117 A C -1.743 175.916 177.584 0.125 0.000 1.062 117 A CA -0.410 51.564 52.037 -0.105 0.000 0.682 117 A CB 0.727 19.647 19.000 -0.133 0.000 1.278 117 A HN 1.080 nan 8.150 nan 0.000 0.410 118 Y N 0.497 120.845 120.300 0.081 0.000 2.429 118 Y HA 0.498 5.048 4.550 0.000 0.000 0.342 118 Y C 0.358 176.281 175.900 0.038 0.000 1.004 118 Y CA -0.727 57.425 58.100 0.087 0.000 1.075 118 Y CB 2.147 40.605 38.460 -0.003 0.000 1.214 118 Y HN 0.658 nan 8.280 nan 0.000 0.455 119 E N 3.896 124.251 120.200 0.258 0.000 2.156 119 E HA 0.444 4.794 4.350 -0.000 0.000 0.279 119 E C -1.423 175.165 176.600 -0.021 0.000 0.965 119 E CA -0.571 55.896 56.400 0.111 0.000 0.789 119 E CB 1.698 31.525 29.700 0.212 0.000 1.098 119 E HN 0.419 nan 8.360 nan 0.000 0.397 120 L N 2.455 123.542 121.223 -0.227 0.000 2.354 120 L HA 0.373 4.713 4.340 -0.000 0.000 0.269 120 L C -0.062 176.630 176.870 -0.296 0.000 1.005 120 L CA -0.877 53.748 54.840 -0.358 0.000 0.819 120 L CB 1.714 43.305 42.059 -0.780 0.000 1.311 120 L HN 0.308 nan 8.230 nan 0.000 0.423 121 E N 2.332 122.454 120.200 -0.129 0.000 2.151 121 E HA 0.302 4.651 4.350 -0.000 0.000 0.275 121 E C -0.942 175.696 176.600 0.063 0.000 0.936 121 E CA -0.975 55.416 56.400 -0.015 0.000 0.777 121 E CB 2.405 32.112 29.700 0.012 0.000 1.108 121 E HN 0.294 nan 8.360 nan 0.000 0.401 122 L N 4.462 125.790 121.223 0.174 0.000 2.500 122 L HA 0.034 4.374 4.340 -0.000 0.000 0.272 122 L C 0.535 177.501 176.870 0.161 0.000 1.149 122 L CA 0.608 55.618 54.840 0.283 0.000 0.897 122 L CB -0.020 42.239 42.059 0.332 0.000 1.178 122 L HN 0.631 nan 8.230 nan 0.000 0.473 123 L N 3.198 124.512 121.223 0.153 0.000 2.200 123 L HA 0.299 4.639 4.340 -0.000 0.000 0.200 123 L C 0.495 177.399 176.870 0.057 0.000 1.072 123 L CA 0.377 55.273 54.840 0.094 0.000 0.787 123 L CB 0.096 42.213 42.059 0.097 0.000 0.957 123 L HN 0.645 nan 8.230 nan 0.000 0.459 124 E N -1.387 118.844 120.200 0.052 0.000 2.413 124 E HA 0.509 4.859 4.350 -0.000 0.000 0.277 124 E C -1.582 174.908 176.600 -0.183 0.000 0.958 124 E CA -0.540 55.815 56.400 -0.075 0.000 0.779 124 E CB 3.318 33.013 29.700 -0.009 0.000 1.278 124 E HN -0.289 nan 8.360 nan 0.000 0.456 125 V N 1.911 121.555 119.914 -0.452 0.000 2.577 125 V HA 0.383 4.502 4.120 -0.000 0.000 0.303 125 V C -1.030 174.604 176.094 -0.766 0.000 1.042 125 V CA -0.802 61.136 62.300 -0.604 0.000 0.872 125 V CB 1.673 33.084 31.823 -0.687 0.000 0.998 125 V HN 0.614 nan 8.190 nan 0.000 0.423 126 H N 1.690 120.504 119.070 -0.428 0.000 2.667 126 H HA 0.409 4.965 4.556 -0.000 0.000 0.353 126 H C -0.512 174.345 175.328 -0.785 0.000 1.072 126 H CA -0.469 55.232 56.048 -0.578 0.000 1.214 126 H CB 2.407 31.780 29.762 -0.649 0.000 1.600 126 H HN 0.533 nan 8.280 nan 0.000 0.527 127 T N 4.455 118.696 114.554 -0.523 0.000 2.780 127 T HA 0.298 4.648 4.350 -0.000 0.000 0.294 127 T C 0.021 174.446 174.700 -0.459 0.000 0.949 127 T CA -0.042 61.842 62.100 -0.361 0.000 1.074 127 T CB -0.215 68.559 68.868 -0.156 0.000 0.910 127 T HN 0.296 nan 8.240 nan 0.000 0.501 128 F N 2.472 122.479 119.950 0.095 0.000 2.646 128 F HA 0.500 5.027 4.527 -0.000 0.000 0.364 128 F C 1.208 177.069 175.800 0.102 0.000 1.137 128 F CA -0.651 57.393 58.000 0.072 0.000 1.085 128 F CB 1.115 40.145 39.000 0.050 0.000 1.331 128 F HN 0.920 nan 8.300 nan 0.000 0.472 129 G N 3.110 112.048 108.800 0.231 0.000 2.583 129 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.292 129 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.292 129 G C 0.508 175.525 174.900 0.195 0.000 1.203 129 G CA 0.658 45.867 45.100 0.181 0.000 0.987 129 G HN 0.752 nan 8.290 nan 0.000 0.554 130 D N 0.628 121.185 120.400 0.262 0.000 2.328 130 D HA 0.346 4.985 4.640 -0.000 0.000 0.226 130 D C 0.731 177.229 176.300 0.331 0.000 1.066 130 D CA 0.723 54.879 54.000 0.261 0.000 0.861 130 D CB -0.053 40.897 40.800 0.250 0.000 0.912 130 D HN 0.666 nan 8.370 nan 0.000 0.521 131 H N -0.840 118.380 119.070 0.250 0.000 2.895 131 H HA 0.523 5.079 4.556 -0.000 0.000 0.373 131 H C -1.130 174.345 175.328 0.245 0.000 1.174 131 H CA -0.844 55.384 56.048 0.299 0.000 1.144 131 H CB 1.473 31.529 29.762 0.490 0.000 1.793 131 H HN -0.156 nan 8.280 nan 0.000 0.551 132 D N 1.371 121.987 120.400 0.359 0.000 2.217 132 D HA 0.190 4.830 4.640 -0.000 0.000 0.243 132 D C -0.641 175.747 176.300 0.147 0.000 1.054 132 D CA -0.668 53.408 54.000 0.126 0.000 0.838 132 D CB 2.092 42.910 40.800 0.031 0.000 1.162 132 D HN 0.188 nan 8.370 nan 0.000 0.472 133 L N 3.171 124.418 121.223 0.040 0.000 2.278 133 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 133 L C -1.208 175.633 176.870 -0.048 0.000 1.072 133 L CA -0.135 54.808 54.840 0.172 0.000 0.819 133 L CB -0.101 42.170 42.059 0.353 0.000 1.176 133 L HN 0.177 nan 8.230 nan 0.000 0.435 134 F N 5.191 125.176 119.950 0.058 0.000 2.371 134 F HA 0.388 4.915 4.527 0.000 0.000 0.363 134 F C 0.094 175.984 175.800 0.149 0.000 1.122 134 F CA -0.585 57.424 58.000 0.016 0.000 1.129 134 F CB 1.246 40.138 39.000 -0.179 0.000 1.173 134 F HN 0.115 nan 8.300 nan 0.000 0.489 135 V N 3.767 123.848 119.914 0.279 0.000 2.364 135 V HA 0.589 4.709 4.120 -0.000 0.000 0.272 135 V C 0.485 176.781 176.094 0.336 0.000 1.036 135 V CA -0.557 61.913 62.300 0.282 0.000 0.880 135 V CB 0.886 32.836 31.823 0.212 0.000 0.991 135 V HN 0.851 nan 8.190 nan 0.000 0.460 136 G N 4.029 113.063 108.800 0.389 0.000 2.420 136 G HA2 0.637 4.597 3.960 -0.000 0.000 0.331 136 G HA3 0.637 4.597 3.960 -0.000 0.000 0.331 136 G C -0.761 174.223 174.900 0.141 0.000 1.168 136 G CA -0.886 44.375 45.100 0.268 0.000 0.936 136 G HN 0.659 nan 8.290 nan 0.000 0.479 137 R N 1.564 122.098 120.500 0.057 0.000 2.265 137 R HA 0.449 4.789 4.340 -0.000 0.000 0.319 137 R C -0.517 175.759 176.300 -0.041 0.000 1.006 137 R CA -0.529 55.583 56.100 0.021 0.000 0.880 137 R CB 1.209 31.522 30.300 0.022 0.000 1.077 137 R HN 0.264 nan 8.270 nan 0.000 0.454 138 V N 6.800 126.663 119.914 -0.085 0.000 2.446 138 V HA -0.009 4.111 4.120 -0.000 0.000 0.276 138 V C 1.183 177.226 176.094 -0.084 0.000 1.030 138 V CA 0.138 62.343 62.300 -0.157 0.000 1.033 138 V CB 1.002 32.595 31.823 -0.383 0.000 0.993 138 V HN 0.823 nan 8.190 nan 0.000 0.477 139 V N 1.982 121.876 119.914 -0.035 0.000 3.621 139 V HA 0.747 4.867 4.120 -0.000 0.000 0.263 139 V C 0.617 176.726 176.094 0.025 0.000 1.272 139 V CA 0.663 62.961 62.300 -0.004 0.000 1.080 139 V CB 0.207 32.037 31.823 0.013 0.000 0.816 139 V HN 0.869 nan 8.190 nan 0.000 0.451 140 A N -0.206 122.655 122.820 0.069 0.000 2.574 140 A HA 0.823 5.143 4.320 -0.000 0.000 0.297 140 A C -1.220 176.464 177.584 0.167 0.000 1.062 140 A CA -0.422 51.677 52.037 0.104 0.000 0.686 140 A CB 2.221 21.357 19.000 0.226 0.000 1.285 140 A HN 0.437 nan 8.150 nan 0.000 0.403 141 V N 0.683 120.643 119.914 0.077 0.000 2.540 141 V HA 0.598 4.718 4.120 -0.000 0.000 0.302 141 V C -1.264 174.836 176.094 0.010 0.000 1.035 141 V CA -0.359 62.057 62.300 0.195 0.000 0.873 141 V CB 1.545 33.473 31.823 0.174 0.000 0.992 141 V HN 0.877 nan 8.190 nan 0.000 0.428 142 W N 2.161 123.568 121.300 0.178 0.000 2.632 142 W HA 0.740 5.399 4.660 -0.000 0.000 0.328 142 W C 0.002 176.587 176.519 0.110 0.000 1.044 142 W CA -0.349 57.082 57.345 0.143 0.000 1.225 142 W CB 1.540 31.100 29.460 0.167 0.000 1.396 142 W HN 0.476 nan 8.180 nan 0.000 0.499 143 E N 1.368 121.738 120.200 0.283 0.000 2.308 143 E HA 0.179 4.529 4.350 -0.000 0.000 0.275 143 E C -1.361 175.348 176.600 0.181 0.000 0.890 143 E CA -1.277 55.246 56.400 0.205 0.000 0.754 143 E CB 2.466 32.248 29.700 0.136 0.000 1.207 143 E HN 0.162 nan 8.360 nan 0.000 0.426 144 E N 3.068 123.370 120.200 0.170 0.000 1.936 144 E HA 0.049 4.399 4.350 -0.000 0.000 0.267 144 E C -0.648 176.012 176.600 0.099 0.000 1.076 144 E CA -0.302 56.177 56.400 0.132 0.000 0.870 144 E CB 0.100 29.882 29.700 0.137 0.000 1.093 144 E HN 0.193 nan 8.360 nan 0.000 0.411 145 E N 2.311 122.556 120.200 0.075 0.000 2.568 145 E HA 0.097 4.447 4.350 -0.000 0.000 0.262 145 E C 1.044 177.668 176.600 0.039 0.000 0.961 145 E CA 1.325 57.755 56.400 0.050 0.000 0.945 145 E CB 0.681 30.403 29.700 0.036 0.000 0.924 145 E HN 0.827 nan 8.360 nan 0.000 0.467 146 G N 2.450 111.266 108.800 0.027 0.000 2.232 146 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 146 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 146 G C 0.795 175.699 174.900 0.007 0.000 0.996 146 G CA 0.204 45.313 45.100 0.015 0.000 0.626 146 G HN 0.450 nan 8.290 nan 0.000 0.509 147 L N 0.566 121.797 121.223 0.014 0.000 2.585 147 L HA 0.477 4.817 4.340 -0.000 0.000 0.226 147 L C 0.764 177.596 176.870 -0.063 0.000 1.113 147 L CA 0.244 55.073 54.840 -0.018 0.000 0.876 147 L CB 0.070 42.140 42.059 0.019 0.000 1.072 147 L HN 0.147 nan 8.230 nan 0.000 0.468 148 L N -0.194 121.014 121.223 -0.025 0.000 2.354 148 L HA 0.376 4.716 4.340 -0.000 0.000 0.269 148 L C -0.517 176.339 176.870 -0.023 0.000 1.005 148 L CA -1.104 53.716 54.840 -0.033 0.000 0.819 148 L CB 1.749 43.812 42.059 0.007 0.000 1.311 148 L HN -0.014 nan 8.230 nan 0.000 0.423 149 D N -0.055 120.327 120.400 -0.029 0.000 2.414 149 D HA 0.023 4.663 4.640 -0.000 0.000 0.259 149 D C 0.708 177.003 176.300 -0.008 0.000 1.269 149 D CA -0.352 53.635 54.000 -0.020 0.000 1.028 149 D CB 0.553 41.338 40.800 -0.026 0.000 1.093 149 D HN 0.544 nan 8.370 nan 0.000 0.545 150 E N -0.818 119.378 120.200 -0.006 0.000 2.209 150 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 150 E C 1.381 177.982 176.600 0.002 0.000 0.993 150 E CA 1.009 57.408 56.400 -0.001 0.000 0.819 150 E CB -0.090 29.609 29.700 -0.002 0.000 0.745 150 E HN 0.423 nan 8.360 nan 0.000 0.477 151 K N -0.735 119.666 120.400 0.001 0.000 2.404 151 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 151 K C 0.958 177.564 176.600 0.009 0.000 1.023 151 K CA 0.489 56.779 56.287 0.005 0.000 1.094 151 K CB 0.888 33.390 32.500 0.003 0.000 0.841 151 K HN 0.209 nan 8.250 nan 0.000 0.523 152 G N 2.286 111.091 108.800 0.008 0.000 2.141 152 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.231 152 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.231 152 G C -0.310 174.593 174.900 0.006 0.000 0.984 152 G CA -0.321 44.789 45.100 0.017 0.000 0.660 152 G HN 0.252 nan 8.290 nan 0.000 0.525 153 R N 0.688 121.180 120.500 -0.013 0.000 2.297 153 R HA 0.445 4.785 4.340 -0.000 0.000 0.308 153 R C -2.584 173.674 176.300 -0.071 0.000 1.029 153 R CA -1.863 54.218 56.100 -0.033 0.000 0.929 153 R CB 0.828 31.110 30.300 -0.029 0.000 1.046 153 R HN 0.064 nan 8.270 nan 0.000 0.461 154 P HA -0.093 nan 4.420 nan 0.000 0.263 154 P C -0.623 176.559 177.300 -0.197 0.000 1.195 154 P CA 0.142 63.091 63.100 -0.250 0.000 0.762 154 P CB 0.419 31.886 31.700 -0.390 0.000 0.799 155 K N 5.702 125.990 120.400 -0.186 0.000 2.485 155 K HA 0.110 4.430 4.320 -0.000 0.000 0.277 155 K C -2.204 174.320 176.600 -0.127 0.000 0.990 155 K CA -1.404 54.806 56.287 -0.128 0.000 0.994 155 K CB -0.635 31.804 32.500 -0.102 0.000 0.906 155 K HN 0.319 nan 8.250 nan 0.000 0.488 156 P HA -0.076 nan 4.420 nan 0.000 0.262 156 P C 0.685 177.935 177.300 -0.084 0.000 1.182 156 P CA 1.065 64.110 63.100 -0.092 0.000 0.761 156 P CB 0.534 32.175 31.700 -0.098 0.000 0.795 157 G N 2.217 110.973 108.800 -0.075 0.000 2.217 157 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 157 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 157 G C 0.541 175.417 174.900 -0.041 0.000 0.990 157 G CA 0.275 45.334 45.100 -0.069 0.000 0.627 157 G HN 0.557 nan 8.290 nan 0.000 0.522 158 L N 1.565 122.758 121.223 -0.049 0.000 2.127 158 L HA 0.767 5.107 4.340 -0.000 0.000 0.203 158 L C 2.073 178.998 176.870 0.090 0.000 1.080 158 L CA 2.012 56.840 54.840 -0.019 0.000 0.768 158 L CB -0.661 41.295 42.059 -0.171 0.000 0.924 158 L HN 0.875 nan 8.230 nan 0.000 0.444 159 A N 0.056 122.908 122.820 0.054 0.000 2.483 159 A HA 0.291 4.611 4.320 -0.000 0.000 0.238 159 A C -0.306 177.470 177.584 0.321 0.000 1.070 159 A CA -0.180 52.005 52.037 0.247 0.000 0.770 159 A CB -0.278 18.831 19.000 0.180 0.000 1.008 159 A HN 0.321 nan 8.150 nan 0.000 0.497 160 L N 2.469 123.933 121.223 0.402 0.000 2.292 160 L HA 0.583 4.922 4.340 -0.000 0.000 0.284 160 L C -0.637 176.442 176.870 0.348 0.000 1.065 160 L CA 0.148 55.245 54.840 0.428 0.000 0.806 160 L CB 0.508 42.792 42.059 0.374 0.000 1.175 160 L HN 0.574 nan 8.230 nan 0.000 0.431 161 L N 5.433 126.848 121.223 0.321 0.000 2.334 161 L HA 0.414 4.753 4.340 -0.000 0.000 0.276 161 L C -1.309 175.660 176.870 0.165 0.000 1.014 161 L CA -0.843 54.079 54.840 0.136 0.000 0.815 161 L CB 1.663 43.673 42.059 -0.081 0.000 1.268 161 L HN 0.546 nan 8.230 nan 0.000 0.428 162 Y N 1.390 121.631 120.300 -0.099 0.000 2.335 162 Y HA 0.307 4.857 4.550 -0.000 0.000 0.338 162 Y C -0.318 175.499 175.900 -0.140 0.000 0.977 162 Y CA -0.699 57.298 58.100 -0.171 0.000 1.114 162 Y CB 1.102 39.516 38.460 -0.077 0.000 1.182 162 Y HN 0.403 nan 8.280 nan 0.000 0.463 163 Y N 3.183 123.200 120.300 -0.472 0.000 2.458 163 Y HA 0.428 4.978 4.550 -0.000 0.000 0.256 163 Y C 1.197 176.605 175.900 -0.820 0.000 1.159 163 Y CA 0.272 58.146 58.100 -0.377 0.000 1.261 163 Y CB 0.343 38.615 38.460 -0.313 0.000 1.119 163 Y HN 0.847 nan 8.280 nan 0.000 0.524 164 G N 0.634 108.577 108.800 -1.430 0.000 2.663 164 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 164 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 164 G C -0.346 174.025 174.900 -0.882 0.000 1.246 164 G CA -0.752 43.573 45.100 -1.292 0.000 0.795 164 G HN 0.010 nan 8.290 nan 0.000 0.627 165 K N -0.965 119.192 120.400 -0.405 0.000 3.077 165 K HA -0.160 4.159 4.320 -0.000 0.000 0.264 165 K C 1.636 178.221 176.600 -0.024 0.000 1.008 165 K CA 2.344 58.539 56.287 -0.153 0.000 0.740 165 K CB -1.751 30.589 32.500 -0.266 0.000 1.273 165 K HN 2.824 nan 8.250 nan 0.000 0.477 166 G N -0.813 108.103 108.800 0.193 0.000 2.168 166 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.257 166 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.257 166 G C -0.107 174.871 174.900 0.129 0.000 0.997 166 G CA 0.391 45.681 45.100 0.317 0.000 0.708 166 G HN 0.336 nan 8.290 nan 0.000 0.520 167 L N 0.469 121.620 121.223 -0.120 0.000 2.295 167 L HA 0.849 5.189 4.340 -0.000 0.000 0.285 167 L C -0.421 176.425 176.870 -0.039 0.000 1.035 167 L CA -1.589 53.232 54.840 -0.032 0.000 0.806 167 L CB 0.786 42.775 42.059 -0.117 0.000 1.214 167 L HN 0.129 nan 8.230 nan 0.000 0.426 168 Y N 2.964 123.464 120.300 0.333 0.000 2.602 168 Y HA 0.906 5.456 4.550 -0.000 0.000 0.342 168 Y C 0.633 176.835 175.900 0.503 0.000 1.029 168 Y CA -0.319 58.040 58.100 0.431 0.000 1.080 168 Y CB 2.168 40.838 38.460 0.351 0.000 1.284 168 Y HN 0.682 nan 8.280 nan 0.000 0.485 169 G N 0.184 109.371 108.800 0.644 0.000 2.731 169 G HA2 0.747 4.707 3.960 -0.000 0.000 0.309 169 G HA3 0.747 4.707 3.960 -0.000 0.000 0.309 169 G C -1.788 173.282 174.900 0.283 0.000 1.273 169 G CA -1.219 44.171 45.100 0.484 0.000 0.798 169 G HN 0.722 nan 8.290 nan 0.000 0.509 170 R N -1.010 119.503 120.500 0.020 0.000 2.734 170 R HA 0.645 4.985 4.340 -0.000 0.000 0.271 170 R C -3.221 173.054 176.300 -0.041 0.000 1.021 170 R CA -1.444 54.622 56.100 -0.057 0.000 0.893 170 R CB 1.175 31.236 30.300 -0.399 0.000 1.244 170 R HN 0.366 nan 8.270 nan 0.000 0.464 171 P HA 0.231 nan 4.420 nan 0.000 0.274 171 P C -0.757 176.509 177.300 -0.057 0.000 1.237 171 P CA -0.431 62.654 63.100 -0.024 0.000 0.793 171 P CB 0.880 32.566 31.700 -0.023 0.000 0.977 172 A N 1.255 124.046 122.820 -0.048 0.000 2.313 172 A HA 0.106 4.425 4.320 -0.000 0.000 0.261 172 A C 1.186 178.715 177.584 -0.092 0.000 1.090 172 A CA -0.160 51.837 52.037 -0.066 0.000 0.807 172 A CB -0.076 18.894 19.000 -0.051 0.000 1.055 172 A HN 0.637 nan 8.150 nan 0.000 0.492 173 E N -0.027 120.118 120.200 -0.092 0.000 2.216 173 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 173 E C 0.371 176.889 176.600 -0.137 0.000 0.988 173 E CA 0.811 57.152 56.400 -0.098 0.000 0.834 173 E CB -0.011 29.643 29.700 -0.076 0.000 0.772 173 E HN 0.868 nan 8.360 nan 0.000 0.479 174 E N 1.813 121.912 120.200 -0.168 0.000 2.392 174 E HA 0.066 4.416 4.350 -0.000 0.000 0.264 174 E C -0.175 176.150 176.600 -0.458 0.000 1.024 174 E CA 0.106 56.345 56.400 -0.268 0.000 0.903 174 E CB 0.742 30.290 29.700 -0.253 0.000 0.963 174 E HN -0.112 nan 8.360 nan 0.000 0.432 175 T N 0.255 114.503 114.554 -0.510 0.000 2.907 175 T HA 0.669 5.018 4.350 -0.000 0.000 0.290 175 T C -0.789 173.507 174.700 -0.673 0.000 1.066 175 T CA -0.936 60.821 62.100 -0.573 0.000 1.012 175 T CB 0.775 69.500 68.868 -0.238 0.000 1.184 175 T HN 0.385 nan 8.240 nan 0.000 0.522 176 F N -0.302 119.649 119.950 0.002 0.000 2.578 176 F HA 0.753 5.280 4.527 -0.000 0.000 0.311 176 F C 0.016 175.818 175.800 0.003 0.000 1.094 176 F CA -1.324 56.678 58.000 0.003 0.000 0.923 176 F CB 2.290 41.293 39.000 0.005 0.000 1.230 176 F HN 0.952 nan 8.300 nan 0.000 0.450 177 A N 3.108 126.043 122.820 0.191 0.000 2.709 177 A HA 0.758 5.078 4.320 -0.000 0.000 0.332 177 A C -2.156 175.480 177.584 0.087 0.000 1.241 177 A CA -1.186 50.915 52.037 0.106 0.000 0.782 177 A CB -0.708 18.330 19.000 0.063 0.000 1.109 177 A HN 0.646 nan 8.150 nan 0.000 0.472 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.123 63.100 0.039 0.000 0.800 178 P CB 0.000 31.715 31.700 0.024 0.000 0.726