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 1usc_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 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 R N 2.790 123.319 120.500 0.048 0.000 2.679 2 R HA 0.513 4.853 4.340 -0.000 0.000 0.268 2 R C -0.955 175.381 176.300 0.060 0.000 1.044 2 R CA 1.102 57.244 56.100 0.069 0.000 1.105 2 R CB 0.692 31.054 30.300 0.104 0.000 0.989 2 R HN 0.780 nan 8.270 nan 0.000 0.447 3 S N 2.911 118.654 115.700 0.072 0.000 2.556 3 S HA 0.609 5.079 4.470 -0.000 0.000 0.271 3 S C -1.479 173.192 174.600 0.117 0.000 1.135 3 S CA -0.906 57.302 58.200 0.013 0.000 0.858 3 S CB 1.611 64.794 63.200 -0.028 0.000 1.114 3 S HN 0.698 nan 8.310 nan 0.000 0.468 4 Y N -1.100 119.202 120.300 0.004 0.000 2.592 4 Y HA 0.719 5.269 4.550 -0.000 0.000 0.334 4 Y C -0.976 174.922 175.900 -0.003 0.000 1.136 4 Y CA -1.304 56.799 58.100 0.005 0.000 1.042 4 Y CB 0.878 39.347 38.460 0.014 0.000 1.325 4 Y HN 0.797 nan 8.280 nan 0.000 0.457 5 R N 1.884 122.493 120.500 0.182 0.000 2.357 5 R HA 0.711 5.051 4.340 -0.000 0.000 0.296 5 R C -0.219 176.192 176.300 0.184 0.000 1.052 5 R CA -0.385 55.767 56.100 0.088 0.000 0.988 5 R CB 1.307 31.645 30.300 0.062 0.000 1.025 5 R HN 0.910 nan 8.270 nan 0.000 0.469 6 A N 2.535 125.406 122.820 0.084 0.000 2.477 6 A HA 0.017 4.337 4.320 -0.000 0.000 0.246 6 A C 0.205 177.840 177.584 0.085 0.000 1.078 6 A CA 0.084 52.190 52.037 0.114 0.000 0.770 6 A CB 0.317 19.330 19.000 0.022 0.000 1.011 6 A HN 0.871 nan 8.150 nan 0.000 0.494 7 Q N 0.968 120.820 119.800 0.086 0.000 2.118 7 Q HA 0.418 4.758 4.340 -0.000 0.000 0.219 7 Q C 0.583 176.598 176.000 0.025 0.000 0.794 7 Q CA 0.453 56.283 55.803 0.045 0.000 1.035 7 Q CB 1.139 29.901 28.738 0.040 0.000 1.177 7 Q HN 1.259 nan 8.270 nan 0.000 0.478 8 G N 1.257 110.070 108.800 0.022 0.000 2.334 8 G HA2 0.010 3.970 3.960 -0.000 0.000 0.249 8 G HA3 0.010 3.970 3.960 -0.000 0.000 0.249 8 G C -2.747 172.147 174.900 -0.010 0.000 1.327 8 G CA -1.038 44.064 45.100 0.003 0.000 0.979 8 G HN -0.002 nan 8.290 nan 0.000 0.471 9 P HA 0.383 nan 4.420 nan 0.000 0.267 9 P C 0.138 177.436 177.300 -0.004 0.000 1.200 9 P CA -0.056 63.016 63.100 -0.046 0.000 0.772 9 P CB 0.549 32.241 31.700 -0.014 0.000 0.855 10 L N 3.841 125.058 121.223 -0.010 0.000 2.452 10 L HA 0.109 4.449 4.340 -0.000 0.000 0.267 10 L C -0.797 176.142 176.870 0.114 0.000 1.188 10 L CA -1.583 53.332 54.840 0.125 0.000 0.821 10 L CB -0.214 41.986 42.059 0.236 0.000 1.102 10 L HN 0.277 nan 8.230 nan 0.000 0.470 11 P HA -0.072 nan 4.420 nan 0.000 0.216 11 P C 0.207 177.579 177.300 0.120 0.000 1.150 11 P CA 0.718 63.866 63.100 0.081 0.000 0.837 11 P CB 0.236 31.960 31.700 0.040 0.000 0.786 12 G N -1.233 107.663 108.800 0.160 0.000 2.733 12 G HA2 0.369 4.329 3.960 -0.000 0.000 0.289 12 G HA3 0.369 4.329 3.960 -0.000 0.000 0.289 12 G C -1.678 173.245 174.900 0.037 0.000 1.473 12 G CA -0.212 44.962 45.100 0.125 0.000 1.123 12 G HN -0.097 nan 8.290 nan 0.000 0.544 13 F N 3.916 123.515 119.950 -0.585 0.000 2.578 13 F HA 0.506 5.033 4.527 -0.000 0.000 0.314 13 F C -0.449 174.935 175.800 -0.694 0.000 1.225 13 F CA -2.080 55.732 58.000 -0.314 0.000 1.215 13 F CB -0.025 38.937 39.000 -0.064 0.000 1.448 13 F HN 0.489 nan 8.300 nan 0.000 0.548 14 Y N -0.873 119.230 120.300 -0.328 0.000 2.707 14 Y HA 0.144 4.694 4.550 0.000 0.000 0.249 14 Y C 1.367 176.958 175.900 -0.514 0.000 1.166 14 Y CA -0.281 57.348 58.100 -0.786 0.000 1.184 14 Y CB -0.424 37.506 38.460 -0.885 0.000 1.240 14 Y HN 0.260 nan 8.280 nan 0.000 0.547 15 H N -1.003 118.017 119.070 -0.084 0.000 2.456 15 H HA -0.173 4.383 4.556 -0.000 0.000 0.296 15 H C 1.034 176.422 175.328 0.100 0.000 1.079 15 H CA 1.970 58.056 56.048 0.063 0.000 1.322 15 H CB -0.317 29.531 29.762 0.143 0.000 1.388 15 H HN 0.618 nan 8.280 nan 0.000 0.538 16 Y N -2.744 117.696 120.300 0.234 0.000 2.468 16 Y HA 0.263 4.813 4.550 0.000 0.000 0.268 16 Y C -0.333 175.662 175.900 0.159 0.000 1.177 16 Y CA -1.188 56.991 58.100 0.132 0.000 1.265 16 Y CB -0.747 37.703 38.460 -0.017 0.000 1.103 16 Y HN -0.082 nan 8.280 nan 0.000 0.522 17 Y N 3.241 123.391 120.300 -0.249 0.000 2.334 17 Y HA 0.444 4.994 4.550 -0.000 0.000 0.325 17 Y C -1.533 174.335 175.900 -0.053 0.000 1.308 17 Y CA -3.103 54.905 58.100 -0.152 0.000 1.389 17 Y CB 0.068 38.415 38.460 -0.189 0.000 1.328 17 Y HN -0.007 nan 8.280 nan 0.000 0.532 18 P HA 0.455 nan 4.420 nan 0.000 0.276 18 P C -0.732 176.481 177.300 -0.144 0.000 1.261 18 P CA -0.375 62.590 63.100 -0.224 0.000 0.800 18 P CB 1.481 32.709 31.700 -0.787 0.000 1.066 19 G N -0.914 107.810 108.800 -0.128 0.000 2.690 19 G HA2 0.457 4.417 3.960 -0.000 0.000 0.293 19 G HA3 0.457 4.417 3.960 -0.000 0.000 0.293 19 G C -1.363 173.591 174.900 0.090 0.000 1.399 19 G CA -0.575 44.510 45.100 -0.026 0.000 0.890 19 G HN 0.347 nan 8.290 nan 0.000 0.485 20 V N 2.897 122.899 119.914 0.148 0.000 2.508 20 V HA 0.334 4.454 4.120 -0.000 0.000 0.281 20 V C -1.603 174.669 176.094 0.295 0.000 1.041 20 V CA -0.914 61.528 62.300 0.237 0.000 1.016 20 V CB 1.376 33.346 31.823 0.245 0.000 0.984 20 V HN 0.614 nan 8.190 nan 0.000 0.478 21 P HA 0.386 nan 4.420 nan 0.000 0.286 21 P C -0.914 176.574 177.300 0.314 0.000 1.269 21 P CA -0.386 62.871 63.100 0.263 0.000 0.787 21 P CB 1.497 33.296 31.700 0.165 0.000 0.920 22 A N 4.146 127.165 122.820 0.332 0.000 2.276 22 A HA 0.379 4.699 4.320 -0.000 0.000 0.300 22 A C 0.068 177.711 177.584 0.099 0.000 1.235 22 A CA -0.606 51.583 52.037 0.254 0.000 0.867 22 A CB 0.262 19.583 19.000 0.535 0.000 1.137 22 A HN 0.389 nan 8.150 nan 0.000 0.527 23 V N 4.325 124.223 119.914 -0.026 0.000 2.427 23 V HA 0.129 4.249 4.120 -0.000 0.000 0.268 23 V C 0.166 176.296 176.094 0.059 0.000 1.046 23 V CA -0.153 62.157 62.300 0.016 0.000 0.970 23 V CB 1.058 32.861 31.823 -0.033 0.000 1.001 23 V HN 0.581 nan 8.190 nan 0.000 0.476 24 V N 5.333 125.309 119.914 0.105 0.000 2.385 24 V HA 0.556 4.676 4.120 -0.000 0.000 0.269 24 V C 0.867 177.026 176.094 0.109 0.000 1.043 24 V CA -0.120 62.251 62.300 0.118 0.000 0.906 24 V CB 1.219 33.046 31.823 0.007 0.000 0.995 24 V HN 0.924 nan 8.190 nan 0.000 0.467 25 G N 3.361 112.235 108.800 0.123 0.000 2.372 25 G HA2 0.610 4.570 3.960 -0.000 0.000 0.323 25 G HA3 0.610 4.570 3.960 -0.000 0.000 0.323 25 G C -1.258 173.545 174.900 -0.161 0.000 1.152 25 G CA -0.475 44.573 45.100 -0.086 0.000 0.906 25 G HN 0.664 nan 8.290 nan 0.000 0.460 26 V N 2.688 122.397 119.914 -0.342 0.000 2.888 26 V HA 0.848 4.968 4.120 -0.000 0.000 0.309 26 V C -0.896 175.023 176.094 -0.292 0.000 1.114 26 V CA -1.190 60.970 62.300 -0.234 0.000 0.940 26 V CB 2.182 33.867 31.823 -0.230 0.000 1.021 26 V HN 0.874 nan 8.190 nan 0.000 0.426 27 R N 4.261 124.645 120.500 -0.194 0.000 2.561 27 R HA 0.800 5.140 4.340 -0.000 0.000 0.297 27 R C -2.262 173.970 176.300 -0.112 0.000 0.969 27 R CA -0.465 55.535 56.100 -0.167 0.000 0.879 27 R CB 2.229 32.450 30.300 -0.131 0.000 1.178 27 R HN 0.563 nan 8.270 nan 0.000 0.445 28 V N 5.577 125.429 119.914 -0.104 0.000 2.380 28 V HA 0.241 4.361 4.120 -0.000 0.000 0.286 28 V C 0.311 176.379 176.094 -0.044 0.000 1.015 28 V CA -0.369 61.886 62.300 -0.075 0.000 0.834 28 V CB 0.901 32.666 31.823 -0.097 0.000 1.009 28 V HN 1.092 nan 8.190 nan 0.000 0.428 29 E N 2.848 123.031 120.200 -0.028 0.000 3.211 29 E HA -0.361 3.989 4.350 -0.000 0.000 0.393 29 E C 0.847 177.442 176.600 -0.008 0.000 1.515 29 E CA 1.862 58.255 56.400 -0.011 0.000 1.385 29 E CB -0.436 29.261 29.700 -0.006 0.000 1.616 29 E HN 0.845 nan 8.360 nan 0.000 0.489 30 E N 0.810 121.010 120.200 -0.000 0.000 2.385 30 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 30 E C 0.614 177.214 176.600 0.000 0.000 1.013 30 E CA 0.343 56.748 56.400 0.008 0.000 0.866 30 E CB 0.084 29.795 29.700 0.017 0.000 0.832 30 E HN 0.055 nan 8.360 nan 0.000 0.500 31 R N 1.057 121.551 120.500 -0.011 0.000 2.347 31 R HA 0.221 4.561 4.340 -0.000 0.000 0.304 31 R C -1.171 175.077 176.300 -0.087 0.000 1.072 31 R CA -0.122 55.968 56.100 -0.017 0.000 0.980 31 R CB 0.419 30.733 30.300 0.023 0.000 0.986 31 R HN -0.138 nan 8.270 nan 0.000 0.448 32 V N 4.964 124.799 119.914 -0.132 0.000 2.555 32 V HA 0.486 4.606 4.120 -0.000 0.000 0.302 32 V C -0.483 175.396 176.094 -0.358 0.000 1.038 32 V CA -0.816 61.287 62.300 -0.329 0.000 0.887 32 V CB 1.915 33.453 31.823 -0.474 0.000 0.991 32 V HN 0.870 nan 8.190 nan 0.000 0.434 33 N N 2.300 120.679 118.700 -0.536 0.000 2.284 33 N HA 0.742 5.481 4.740 -0.000 0.000 0.289 33 N C -1.729 173.367 175.510 -0.691 0.000 1.179 33 N CA -0.392 52.427 53.050 -0.385 0.000 0.774 33 N CB 1.986 40.414 38.487 -0.099 0.000 1.548 33 N HN 0.414 nan 8.380 nan 0.000 0.473 34 F N 0.501 120.421 119.950 -0.049 0.000 2.588 34 F HA 0.632 5.158 4.527 -0.000 0.000 0.310 34 F C -0.398 175.369 175.800 -0.055 0.000 1.082 34 F CA -0.778 57.181 58.000 -0.069 0.000 0.929 34 F CB 1.753 40.709 39.000 -0.074 0.000 1.254 34 F HN 0.624 nan 8.300 nan 0.000 0.455 35 C N 2.290 121.669 119.300 0.132 0.000 3.113 35 C HA 0.655 5.115 4.460 -0.000 0.000 0.376 35 C C -3.171 171.837 174.990 0.030 0.000 1.077 35 C CA -1.854 57.189 59.018 0.043 0.000 1.253 35 C CB 1.929 29.667 27.740 -0.005 0.000 1.637 35 C HN 0.563 nan 8.230 nan 0.000 0.535 36 P HA 0.473 nan 4.420 nan 0.000 0.278 36 P C -0.571 176.743 177.300 0.022 0.000 1.238 36 P CA 0.369 63.476 63.100 0.012 0.000 0.794 36 P CB 1.478 33.163 31.700 -0.025 0.000 0.955 37 A N 3.003 125.871 122.820 0.081 0.000 2.457 37 A HA 0.305 4.625 4.320 -0.000 0.000 0.283 37 A C 0.512 178.206 177.584 0.183 0.000 1.166 37 A CA -0.571 51.537 52.037 0.117 0.000 0.740 37 A CB 1.150 20.243 19.000 0.155 0.000 1.181 37 A HN 0.355 nan 8.150 nan 0.000 0.446 38 V N 2.470 122.482 119.914 0.163 0.000 3.129 38 V HA 0.047 4.167 4.120 -0.000 0.000 0.259 38 V C -0.079 176.236 176.094 0.368 0.000 1.116 38 V CA 0.744 63.191 62.300 0.245 0.000 1.127 38 V CB -0.411 31.593 31.823 0.302 0.000 0.742 38 V HN 0.753 nan 8.190 nan 0.000 0.474 39 W N 3.191 124.565 121.300 0.124 0.000 2.247 39 W HA 0.412 5.072 4.660 0.000 0.000 0.394 39 W C 0.167 176.727 176.519 0.069 0.000 0.939 39 W CA -1.116 56.277 57.345 0.080 0.000 1.548 39 W CB -0.905 28.605 29.460 0.083 0.000 1.610 39 W HN 0.607 nan 8.180 nan 0.000 0.336 40 N N 0.316 119.155 118.700 0.231 0.000 2.494 40 N HA 0.754 5.494 4.740 -0.000 0.000 0.270 40 N C -1.107 174.382 175.510 -0.035 0.000 1.285 40 N CA -0.701 52.381 53.050 0.054 0.000 0.812 40 N CB 2.673 41.280 38.487 0.201 0.000 1.557 40 N HN -0.091 nan 8.380 nan 0.000 0.487 41 T N -1.068 113.311 114.554 -0.292 0.000 2.831 41 T HA 0.575 4.925 4.350 -0.000 0.000 0.333 41 T C -0.756 173.861 174.700 -0.138 0.000 1.684 41 T CA -0.408 61.627 62.100 -0.107 0.000 1.049 41 T CB 0.530 69.361 68.868 -0.063 0.000 1.518 41 T HN 0.948 nan 8.240 nan 0.000 0.491 42 G N 1.228 110.116 108.800 0.146 0.000 2.527 42 G HA2 0.556 4.515 3.960 -0.000 0.000 0.248 42 G HA3 0.556 4.515 3.960 -0.000 0.000 0.248 42 G C 0.480 175.437 174.900 0.095 0.000 1.231 42 G CA -0.415 44.830 45.100 0.243 0.000 0.838 42 G HN 0.745 nan 8.290 nan 0.000 0.570 43 L N -0.062 121.224 121.223 0.104 0.000 3.017 43 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 43 L C 0.772 177.676 176.870 0.056 0.000 1.128 43 L CA 0.205 55.081 54.840 0.059 0.000 0.984 43 L CB 0.897 42.992 42.059 0.060 0.000 1.464 43 L HN 0.564 nan 8.230 nan 0.000 0.556 44 S N -1.410 114.331 115.700 0.070 0.000 2.542 44 S HA 0.638 5.108 4.470 -0.000 0.000 0.276 44 S C -0.001 174.627 174.600 0.045 0.000 1.148 44 S CA 0.135 58.364 58.200 0.048 0.000 0.886 44 S CB 1.812 65.038 63.200 0.043 0.000 1.109 44 S HN 0.076 nan 8.310 nan 0.000 0.458 45 A N 2.235 125.074 122.820 0.031 0.000 1.942 45 A HA 0.376 4.696 4.320 -0.000 0.000 0.209 45 A C 0.377 177.968 177.584 0.011 0.000 1.214 45 A CA 0.709 52.759 52.037 0.022 0.000 0.686 45 A CB -0.107 18.906 19.000 0.022 0.000 0.871 45 A HN 0.695 nan 8.150 nan 0.000 0.460 46 D N 0.558 120.965 120.400 0.012 0.000 2.389 46 D HA 0.407 5.047 4.640 -0.000 0.000 0.256 46 D C -2.625 173.681 176.300 0.010 0.000 1.239 46 D CA -1.590 52.414 54.000 0.007 0.000 0.925 46 D CB 1.322 42.125 40.800 0.006 0.000 1.145 46 D HN 0.199 nan 8.370 nan 0.000 0.542 47 P HA 0.375 nan 4.420 nan 0.000 0.274 47 P C -2.742 174.561 177.300 0.006 0.000 1.246 47 P CA -1.456 61.647 63.100 0.005 0.000 0.795 47 P CB 0.388 32.093 31.700 0.009 0.000 1.006 48 P HA 0.227 nan 4.420 nan 0.000 0.275 48 P C -0.723 176.573 177.300 -0.007 0.000 1.276 48 P CA 0.347 63.429 63.100 -0.029 0.000 0.782 48 P CB 0.451 32.095 31.700 -0.093 0.000 0.851 49 L N 4.752 126.007 121.223 0.054 0.000 2.362 49 L HA 0.604 4.944 4.340 -0.000 0.000 0.271 49 L C -0.310 176.695 176.870 0.226 0.000 1.002 49 L CA -0.974 53.934 54.840 0.114 0.000 0.818 49 L CB 1.888 44.008 42.059 0.101 0.000 1.298 49 L HN 0.253 nan 8.230 nan 0.000 0.420 50 F N 0.904 120.915 119.950 0.101 0.000 2.569 50 F HA 0.800 5.327 4.527 -0.000 0.000 0.312 50 F C -0.043 175.924 175.800 0.278 0.000 1.109 50 F CA -0.503 57.614 58.000 0.194 0.000 0.919 50 F CB 2.140 41.290 39.000 0.250 0.000 1.211 50 F HN 0.364 nan 8.300 nan 0.000 0.446 51 G N 3.378 111.968 108.800 -0.350 0.000 2.482 51 G HA2 0.627 4.587 3.960 -0.000 0.000 0.317 51 G HA3 0.627 4.587 3.960 -0.000 0.000 0.317 51 G C -1.888 172.901 174.900 -0.185 0.000 1.241 51 G CA -0.788 44.257 45.100 -0.091 0.000 0.967 51 G HN 1.088 nan 8.290 nan 0.000 0.482 52 V N -1.304 118.681 119.914 0.118 0.000 2.709 52 V HA 0.821 4.941 4.120 -0.000 0.000 0.308 52 V C -0.157 176.115 176.094 0.296 0.000 1.062 52 V CA -1.006 61.397 62.300 0.172 0.000 0.901 52 V CB 1.527 33.459 31.823 0.181 0.000 1.003 52 V HN 0.752 nan 8.190 nan 0.000 0.425 53 S N 5.575 121.495 115.700 0.365 0.000 2.420 53 S HA 0.733 5.203 4.470 -0.000 0.000 0.313 53 S C -0.549 174.387 174.600 0.561 0.000 1.079 53 S CA -0.609 57.897 58.200 0.510 0.000 1.104 53 S CB -0.018 63.541 63.200 0.599 0.000 0.969 53 S HN 0.627 nan 8.310 nan 0.000 0.471 54 I N 3.813 124.713 120.570 0.550 0.000 2.433 54 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 54 I C 0.670 176.970 176.117 0.306 0.000 1.001 54 I CA -0.617 60.916 61.300 0.388 0.000 1.119 54 I CB 1.409 39.510 38.000 0.168 0.000 1.289 54 I HN 0.601 nan 8.210 nan 0.000 0.438 55 S N 7.804 123.446 115.700 -0.097 0.000 2.564 55 S HA 0.266 4.736 4.470 -0.000 0.000 0.278 55 S C -1.249 173.246 174.600 -0.176 0.000 1.333 55 S CA -0.896 57.059 58.200 -0.408 0.000 1.048 55 S CB 0.768 63.617 63.200 -0.586 0.000 0.900 55 S HN 0.498 nan 8.310 nan 0.000 0.505 56 P HA -0.049 nan 4.420 nan 0.000 0.228 56 P C 0.391 177.497 177.300 -0.324 0.000 1.151 56 P CA 0.911 63.593 63.100 -0.696 0.000 0.770 56 P CB 0.059 31.419 31.700 -0.566 0.000 0.786 57 K N -0.737 119.546 120.400 -0.195 0.000 2.366 57 K HA 0.025 4.344 4.320 -0.000 0.000 0.198 57 K C 0.840 177.410 176.600 -0.049 0.000 1.044 57 K CA 0.198 56.421 56.287 -0.107 0.000 0.973 57 K CB 0.047 32.490 32.500 -0.096 0.000 0.767 57 K HN 0.107 nan 8.250 nan 0.000 0.475 58 R N 0.452 120.931 120.500 -0.035 0.000 2.441 58 R HA 0.041 4.381 4.340 -0.000 0.000 0.284 58 R C 0.783 177.137 176.300 0.091 0.000 1.070 58 R CA -0.222 55.891 56.100 0.022 0.000 1.047 58 R CB 0.008 30.310 30.300 0.004 0.000 1.016 58 R HN 0.092 nan 8.270 nan 0.000 0.477 59 F N 1.817 121.732 119.950 -0.059 0.000 2.202 59 F HA -0.234 4.293 4.527 0.000 0.000 0.301 59 F C 1.563 177.326 175.800 -0.063 0.000 1.082 59 F CA 1.690 59.657 58.000 -0.055 0.000 1.313 59 F CB 0.246 39.205 39.000 -0.069 0.000 1.024 59 F HN 0.450 nan 8.300 nan 0.000 0.495 60 T N -0.653 113.849 114.554 -0.088 0.000 2.803 60 T HA -0.276 4.074 4.350 -0.000 0.000 0.269 60 T C 1.875 176.392 174.700 -0.306 0.000 1.052 60 T CA 1.539 63.488 62.100 -0.251 0.000 1.136 60 T CB -0.659 68.094 68.868 -0.191 0.000 0.864 60 T HN 0.491 nan 8.240 nan 0.000 0.467 61 H N 1.050 119.965 119.070 -0.259 0.000 2.289 61 H HA -0.100 4.456 4.556 -0.000 0.000 0.296 61 H C 2.529 177.759 175.328 -0.163 0.000 1.091 61 H CA 1.993 57.925 56.048 -0.195 0.000 1.274 61 H CB -0.705 29.041 29.762 -0.026 0.000 1.364 61 H HN 0.437 nan 8.280 nan 0.000 0.490 62 G N 0.789 109.587 108.800 -0.004 0.000 2.408 62 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 62 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 62 G C 2.154 176.923 174.900 -0.219 0.000 1.150 62 G CA 0.636 45.694 45.100 -0.070 0.000 0.776 62 G HN 0.369 nan 8.290 nan 0.000 0.542 63 L N -0.160 120.837 121.223 -0.377 0.000 2.083 63 L HA 0.009 4.348 4.340 -0.000 0.000 0.209 63 L C 2.873 179.576 176.870 -0.279 0.000 1.083 63 L CA 0.488 55.106 54.840 -0.370 0.000 0.752 63 L CB -0.406 41.364 42.059 -0.481 0.000 0.899 63 L HN 0.182 nan 8.230 nan 0.000 0.433 64 L N -0.474 120.533 121.223 -0.359 0.000 2.046 64 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 64 L C 2.495 179.282 176.870 -0.138 0.000 1.077 64 L CA 1.181 55.803 54.840 -0.364 0.000 0.747 64 L CB -0.397 41.140 42.059 -0.870 0.000 0.896 64 L HN 0.270 nan 8.230 nan 0.000 0.432 65 L N -0.603 120.563 121.223 -0.096 0.000 2.141 65 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 65 L C 2.548 179.403 176.870 -0.024 0.000 1.094 65 L CA 1.232 56.068 54.840 -0.006 0.000 0.763 65 L CB -0.385 41.672 42.059 -0.005 0.000 0.908 65 L HN 0.241 nan 8.230 nan 0.000 0.437 66 K N -0.044 120.319 120.400 -0.062 0.000 2.044 66 K HA -0.011 4.309 4.320 -0.000 0.000 0.204 66 K C 2.265 178.843 176.600 -0.036 0.000 1.049 66 K CA 1.160 57.416 56.287 -0.051 0.000 0.945 66 K CB -0.144 32.309 32.500 -0.078 0.000 0.724 66 K HN 0.210 nan 8.250 nan 0.000 0.440 67 A N 0.941 123.731 122.820 -0.049 0.000 1.929 67 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 67 A C 0.697 178.296 177.584 0.026 0.000 1.176 67 A CA 0.797 52.822 52.037 -0.020 0.000 0.628 67 A CB -0.074 18.903 19.000 -0.038 0.000 0.816 67 A HN 0.252 nan 8.150 nan 0.000 0.444 68 R N -1.654 118.878 120.500 0.053 0.000 3.953 68 R HA -0.148 4.192 4.340 -0.000 0.000 0.340 68 R C -0.592 175.801 176.300 0.156 0.000 1.195 68 R CA 1.401 57.566 56.100 0.107 0.000 0.929 68 R CB -2.136 28.205 30.300 0.068 0.000 1.402 68 R HN 0.749 nan 8.270 nan 0.000 0.540 69 R N -0.585 120.020 120.500 0.176 0.000 2.668 69 R HA 0.673 5.013 4.340 -0.000 0.000 0.272 69 R C -0.530 175.928 176.300 0.263 0.000 1.019 69 R CA -0.606 55.589 56.100 0.158 0.000 0.894 69 R CB 1.897 32.234 30.300 0.061 0.000 1.228 69 R HN 0.055 nan 8.270 nan 0.000 0.460 70 F N -1.532 118.416 119.950 -0.005 0.000 2.773 70 F HA 0.640 5.167 4.527 -0.000 0.000 0.314 70 F C -1.024 174.782 175.800 0.010 0.000 1.160 70 F CA -1.099 56.880 58.000 -0.035 0.000 0.920 70 F CB 1.243 40.204 39.000 -0.065 0.000 1.323 70 F HN 0.456 nan 8.300 nan 0.000 0.457 71 S N 1.014 116.798 115.700 0.141 0.000 2.621 71 S HA 0.940 5.410 4.470 -0.000 0.000 0.302 71 S C -0.947 173.745 174.600 0.154 0.000 1.093 71 S CA -0.275 57.943 58.200 0.031 0.000 1.017 71 S CB 1.668 64.841 63.200 -0.045 0.000 1.077 71 S HN 1.708 nan 8.310 nan 0.000 0.517 72 A N 1.697 124.525 122.820 0.013 0.000 2.411 72 A HA 0.718 5.038 4.320 -0.000 0.000 0.285 72 A C -0.153 177.042 177.584 -0.648 0.000 1.129 72 A CA -0.674 51.298 52.037 -0.109 0.000 0.736 72 A CB 0.772 19.857 19.000 0.141 0.000 1.186 72 A HN 1.387 nan 8.150 nan 0.000 0.445 73 S N 0.973 116.250 115.700 -0.705 0.000 2.568 73 S HA 0.904 5.374 4.470 -0.000 0.000 0.302 73 S C -0.873 173.010 174.600 -1.195 0.000 1.082 73 S CA -0.566 57.096 58.200 -0.897 0.000 1.009 73 S CB 1.029 63.991 63.200 -0.398 0.000 1.069 73 S HN 0.419 nan 8.310 nan 0.000 0.500 74 F N 1.262 120.872 119.950 -0.566 0.000 2.477 74 F HA 0.470 4.997 4.527 -0.000 0.000 0.335 74 F C 0.753 175.806 175.800 -1.245 0.000 1.130 74 F CA -0.639 56.974 58.000 -0.644 0.000 0.948 74 F CB 1.387 40.049 39.000 -0.563 0.000 1.154 74 F HN 0.583 nan 8.300 nan 0.000 0.439 75 H N 2.860 121.694 119.070 -0.393 0.000 2.573 75 H HA 0.369 4.925 4.556 -0.000 0.000 0.351 75 H C -2.447 172.977 175.328 0.161 0.000 1.163 75 H CA -1.756 54.157 56.048 -0.226 0.000 1.205 75 H CB 2.245 31.935 29.762 -0.120 0.000 1.605 75 H HN 0.283 nan 8.280 nan 0.000 0.525 76 P HA -0.077 nan 4.420 nan 0.000 0.272 76 P C 0.830 178.322 177.300 0.320 0.000 1.230 76 P CA -0.138 63.222 63.100 0.433 0.000 0.788 76 P CB 0.898 32.791 31.700 0.322 0.000 0.949 77 F N 2.535 122.597 119.950 0.186 0.000 2.192 77 F HA -0.121 4.406 4.527 -0.000 0.000 0.301 77 F C 2.213 178.063 175.800 0.085 0.000 1.079 77 F CA 2.335 60.416 58.000 0.136 0.000 1.303 77 F CB -0.971 38.100 39.000 0.117 0.000 1.024 77 F HN 0.414 nan 8.300 nan 0.000 0.494 78 G N -0.718 108.126 108.800 0.073 0.000 2.501 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 78 G C 1.309 176.132 174.900 -0.128 0.000 1.114 78 G CA 0.585 45.661 45.100 -0.039 0.000 0.757 78 G HN 0.504 nan 8.290 nan 0.000 0.559 79 Q N -0.377 119.361 119.800 -0.103 0.000 2.204 79 Q HA 0.188 4.528 4.340 -0.000 0.000 0.209 79 Q C 1.971 177.842 176.000 -0.215 0.000 0.861 79 Q CA -0.369 55.357 55.803 -0.128 0.000 0.971 79 Q CB 0.356 29.057 28.738 -0.062 0.000 1.095 79 Q HN 0.441 nan 8.270 nan 0.000 0.486 80 K N 1.267 121.454 120.400 -0.355 0.000 2.044 80 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 80 K C 0.615 176.970 176.600 -0.408 0.000 1.049 80 K CA 1.892 57.883 56.287 -0.494 0.000 0.927 80 K CB 0.219 32.271 32.500 -0.747 0.000 0.713 80 K HN 0.181 nan 8.250 nan 0.000 0.443 81 D N 0.912 121.145 120.400 -0.279 0.000 2.117 81 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 81 D C 1.888 178.169 176.300 -0.032 0.000 0.987 81 D CA 0.832 54.755 54.000 -0.128 0.000 0.829 81 D CB -0.244 40.494 40.800 -0.102 0.000 0.961 81 D HN 0.196 nan 8.370 nan 0.000 0.460 82 L N 0.512 121.681 121.223 -0.091 0.000 2.027 82 L HA -0.107 4.233 4.340 -0.000 0.000 0.206 82 L C 2.180 179.047 176.870 -0.005 0.000 1.074 82 L CA 1.289 56.095 54.840 -0.056 0.000 0.745 82 L CB -0.514 41.453 42.059 -0.154 0.000 0.898 82 L HN -0.128 nan 8.230 nan 0.000 0.433 83 V N -0.423 119.428 119.914 -0.105 0.000 2.332 83 V HA -0.336 3.784 4.120 -0.000 0.000 0.248 83 V C 2.587 178.693 176.094 0.019 0.000 1.055 83 V CA 2.078 64.327 62.300 -0.086 0.000 1.038 83 V CB -0.984 30.778 31.823 -0.102 0.000 0.651 83 V HN 0.677 nan 8.190 nan 0.000 0.450 84 H N -1.649 117.363 119.070 -0.097 0.000 2.387 84 H HA -0.251 4.305 4.556 -0.000 0.000 0.299 84 H C 1.905 177.289 175.328 0.094 0.000 1.090 84 H CA 2.153 58.208 56.048 0.010 0.000 1.332 84 H CB -0.331 29.389 29.762 -0.070 0.000 1.386 84 H HN 0.558 nan 8.280 nan 0.000 0.516 85 W N 0.780 122.037 121.300 -0.073 0.000 2.355 85 W HA -0.158 4.502 4.660 -0.000 0.000 0.309 85 W C 1.776 178.309 176.519 0.022 0.000 1.206 85 W CA 1.720 59.059 57.345 -0.010 0.000 1.284 85 W CB -0.406 29.053 29.460 -0.002 0.000 1.145 85 W HN 0.220 nan 8.180 nan 0.000 0.502 86 L N 0.169 121.482 121.223 0.150 0.000 2.191 86 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 86 L C 2.350 179.135 176.870 -0.142 0.000 1.103 86 L CA 1.285 56.127 54.840 0.003 0.000 0.769 86 L CB -1.186 40.936 42.059 0.104 0.000 0.908 86 L HN 0.230 nan 8.230 nan 0.000 0.438 87 G N -1.581 107.121 108.800 -0.163 0.000 3.189 87 G HA2 0.003 3.963 3.960 -0.000 0.000 0.225 87 G HA3 0.003 3.963 3.960 -0.000 0.000 0.225 87 G C 1.086 175.808 174.900 -0.296 0.000 1.159 87 G CA 0.608 45.597 45.100 -0.184 0.000 0.763 87 G HN 0.433 nan 8.290 nan 0.000 0.549 88 S N -1.200 114.226 115.700 -0.456 0.000 2.701 88 S HA 0.341 4.811 4.470 -0.000 0.000 0.242 88 S C 0.106 174.167 174.600 -0.897 0.000 1.025 88 S CA -0.558 57.274 58.200 -0.612 0.000 1.016 88 S CB 0.303 63.065 63.200 -0.730 0.000 0.977 88 S HN 0.282 nan 8.310 nan 0.000 0.546 89 H N 0.747 119.496 119.070 -0.535 0.000 2.895 89 H HA 0.615 5.171 4.556 -0.000 0.000 0.373 89 H C -1.210 173.887 175.328 -0.385 0.000 1.174 89 H CA -0.525 55.204 56.048 -0.532 0.000 1.144 89 H CB 1.997 31.207 29.762 -0.920 0.000 1.793 89 H HN 0.231 nan 8.280 nan 0.000 0.551 90 S N -0.044 115.552 115.700 -0.173 0.000 2.549 90 S HA 0.359 4.829 4.470 -0.000 0.000 0.297 90 S C 1.260 175.737 174.600 -0.205 0.000 1.115 90 S CA -0.017 58.090 58.200 -0.154 0.000 1.059 90 S CB 1.163 64.280 63.200 -0.139 0.000 1.046 90 S HN 0.806 nan 8.310 nan 0.000 0.506 91 G N 2.694 111.368 108.800 -0.209 0.000 2.559 91 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.216 91 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.216 91 G C 1.287 175.634 174.900 -0.921 0.000 1.126 91 G CA 0.170 45.035 45.100 -0.393 0.000 0.778 91 G HN 0.779 nan 8.290 nan 0.000 0.543 92 R N -0.183 119.812 120.500 -0.842 0.000 2.189 92 R HA 0.044 4.383 4.340 -0.000 0.000 0.218 92 R C 1.606 177.691 176.300 -0.359 0.000 1.074 92 R CA 1.097 56.790 56.100 -0.678 0.000 0.991 92 R CB 0.090 30.167 30.300 -0.371 0.000 0.883 92 R HN 0.423 nan 8.270 nan 0.000 0.457 93 E N -0.641 119.399 120.200 -0.267 0.000 2.572 93 E HA 0.129 4.479 4.350 -0.000 0.000 0.220 93 E C -0.691 175.847 176.600 -0.103 0.000 0.945 93 E CA -0.105 56.205 56.400 -0.150 0.000 1.070 93 E CB 1.837 31.476 29.700 -0.102 0.000 1.090 93 E HN -0.109 nan 8.360 nan 0.000 0.506 94 V N 1.022 120.866 119.914 -0.116 0.000 2.969 94 V HA 0.180 4.300 4.120 -0.000 0.000 0.304 94 V C -2.013 174.075 176.094 -0.009 0.000 1.192 94 V CA -0.948 61.334 62.300 -0.031 0.000 0.962 94 V CB 2.277 34.109 31.823 0.016 0.000 1.045 94 V HN -0.031 nan 8.190 nan 0.000 0.428 95 D N 4.430 124.854 120.400 0.041 0.000 2.374 95 D HA 0.272 4.912 4.640 -0.000 0.000 0.240 95 D C 0.899 177.284 176.300 0.142 0.000 1.229 95 D CA 0.150 54.186 54.000 0.059 0.000 0.895 95 D CB 1.105 41.934 40.800 0.047 0.000 1.046 95 D HN 0.570 nan 8.370 nan 0.000 0.498 96 K N 1.884 122.383 120.400 0.165 0.000 2.486 96 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 96 K C 1.750 178.513 176.600 0.272 0.000 1.033 96 K CA 0.257 56.722 56.287 0.296 0.000 1.004 96 K CB 0.426 33.105 32.500 0.298 0.000 0.798 96 K HN 0.429 nan 8.250 nan 0.000 0.495 97 G N 0.919 109.800 108.800 0.135 0.000 2.625 97 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 97 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 97 G C 1.246 176.285 174.900 0.233 0.000 1.132 97 G CA 0.166 45.321 45.100 0.092 0.000 0.782 97 G HN 0.171 nan 8.290 nan 0.000 0.538 98 Q N 0.245 120.154 119.800 0.182 0.000 2.451 98 Q HA 0.243 4.583 4.340 -0.000 0.000 0.206 98 Q C 1.384 177.456 176.000 0.120 0.000 0.947 98 Q CA 0.211 56.095 55.803 0.135 0.000 0.937 98 Q CB -0.083 28.687 28.738 0.054 0.000 1.025 98 Q HN 0.420 nan 8.270 nan 0.000 0.511 99 A N 2.821 125.739 122.820 0.164 0.000 2.488 99 A HA 0.318 4.638 4.320 -0.000 0.000 0.249 99 A C -2.141 175.529 177.584 0.143 0.000 1.083 99 A CA -1.090 50.980 52.037 0.055 0.000 0.768 99 A CB -0.193 18.796 19.000 -0.019 0.000 1.017 99 A HN -0.028 nan 8.150 nan 0.000 0.496 100 P HA 0.085 nan 4.420 nan 0.000 0.260 100 P C -0.342 176.999 177.300 0.070 0.000 1.172 100 P CA 1.100 64.209 63.100 0.015 0.000 0.760 100 P CB 0.174 31.852 31.700 -0.036 0.000 0.773 101 H N 1.351 120.435 119.070 0.022 0.000 2.932 101 H HA 0.585 5.141 4.556 -0.000 0.000 0.307 101 H C -1.412 173.981 175.328 0.108 0.000 1.391 101 H CA -0.930 55.134 56.048 0.027 0.000 1.130 101 H CB 0.721 30.555 29.762 0.120 0.000 1.836 101 H HN 0.334 nan 8.280 nan 0.000 0.522 102 F N -0.267 119.672 119.950 -0.018 0.000 2.650 102 F HA 0.712 5.239 4.527 -0.000 0.000 0.320 102 F C -1.782 173.999 175.800 -0.032 0.000 1.091 102 F CA -1.410 56.520 58.000 -0.118 0.000 0.962 102 F CB 1.460 40.337 39.000 -0.205 0.000 1.363 102 F HN 0.376 nan 8.300 nan 0.000 0.482 103 L N 2.248 123.525 121.223 0.090 0.000 2.295 103 L HA 0.650 4.990 4.340 -0.000 0.000 0.285 103 L C 0.744 177.622 176.870 0.012 0.000 1.035 103 L CA -0.791 54.041 54.840 -0.013 0.000 0.806 103 L CB 1.268 43.363 42.059 0.060 0.000 1.214 103 L HN 1.023 nan 8.230 nan 0.000 0.426 104 G N 0.072 108.806 108.800 -0.111 0.000 2.588 104 G HA2 0.080 4.040 3.960 -0.000 0.000 0.278 104 G HA3 0.080 4.040 3.960 -0.000 0.000 0.278 104 G C 0.789 175.781 174.900 0.153 0.000 1.307 104 G CA -0.306 44.814 45.100 0.033 0.000 1.016 104 G HN 0.736 nan 8.290 nan 0.000 0.503 105 H N -0.698 118.628 119.070 0.426 0.000 2.422 105 H HA -0.120 4.436 4.556 -0.000 0.000 0.298 105 H C 2.596 178.019 175.328 0.159 0.000 1.098 105 H CA 1.959 58.164 56.048 0.262 0.000 1.315 105 H CB -0.340 29.551 29.762 0.216 0.000 1.382 105 H HN 0.524 nan 8.280 nan 0.000 0.523 106 T N -3.479 111.222 114.554 0.246 0.000 3.086 106 T HA 0.331 4.681 4.350 -0.000 0.000 0.250 106 T C 1.642 176.398 174.700 0.093 0.000 1.074 106 T CA 0.584 62.770 62.100 0.144 0.000 0.988 106 T CB 0.242 69.178 68.868 0.112 0.000 0.988 106 T HN 0.502 nan 8.240 nan 0.000 0.530 107 G N 1.210 110.064 108.800 0.089 0.000 2.175 107 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.244 107 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.244 107 G C 0.168 175.072 174.900 0.006 0.000 0.982 107 G CA 0.001 45.130 45.100 0.048 0.000 0.641 107 G HN 1.441 nan 8.290 nan 0.000 0.527 108 V N -0.939 118.970 119.914 -0.008 0.000 2.775 108 V HA 0.705 4.825 4.120 -0.000 0.000 0.299 108 V C -1.536 174.485 176.094 -0.123 0.000 1.062 108 V CA -1.710 60.557 62.300 -0.054 0.000 1.063 108 V CB 1.313 33.113 31.823 -0.039 0.000 0.994 108 V HN 0.231 nan 8.190 nan 0.000 0.483 109 P HA 0.512 nan 4.420 nan 0.000 0.286 109 P C -0.853 176.365 177.300 -0.136 0.000 1.269 109 P CA -0.243 62.763 63.100 -0.156 0.000 0.787 109 P CB 1.196 32.711 31.700 -0.309 0.000 0.920 110 I N 3.887 124.240 120.570 -0.363 0.000 2.389 110 I HA 0.202 4.372 4.170 -0.000 0.000 0.288 110 I C 0.484 176.389 176.117 -0.354 0.000 0.999 110 I CA -1.291 59.703 61.300 -0.509 0.000 1.129 110 I CB 1.826 39.087 38.000 -1.232 0.000 1.288 110 I HN 0.198 nan 8.210 nan 0.000 0.444 111 L N 6.764 127.845 121.223 -0.236 0.000 2.499 111 L HA 0.074 4.414 4.340 -0.000 0.000 0.273 111 L C 0.674 177.498 176.870 -0.076 0.000 1.195 111 L CA 0.655 55.252 54.840 -0.405 0.000 0.882 111 L CB 0.287 41.936 42.059 -0.683 0.000 1.133 111 L HN 0.601 nan 8.230 nan 0.000 0.483 112 E N 3.837 124.026 120.200 -0.020 0.000 2.392 112 E HA 0.356 4.706 4.350 -0.000 0.000 0.264 112 E C 0.903 177.556 176.600 0.087 0.000 1.024 112 E CA 0.682 57.135 56.400 0.089 0.000 0.903 112 E CB 0.338 30.078 29.700 0.067 0.000 0.963 112 E HN 0.908 nan 8.360 nan 0.000 0.432 113 G N 2.269 111.122 108.800 0.089 0.000 2.195 113 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.224 113 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.224 113 G C 0.231 175.156 174.900 0.041 0.000 0.990 113 G CA -0.042 45.112 45.100 0.090 0.000 0.639 113 G HN 0.857 nan 8.290 nan 0.000 0.514 114 A N 0.116 122.842 122.820 -0.156 0.000 2.445 114 A HA 0.600 4.920 4.320 -0.000 0.000 0.242 114 A C 0.910 178.365 177.584 -0.215 0.000 1.075 114 A CA 0.825 52.509 52.037 -0.587 0.000 0.777 114 A CB 0.061 18.562 19.000 -0.831 0.000 1.013 114 A HN 1.415 nan 8.150 nan 0.000 0.493 115 Y N -0.320 119.922 120.300 -0.097 0.000 2.517 115 Y HA 0.556 5.106 4.550 -0.000 0.000 0.281 115 Y C 0.563 176.482 175.900 0.032 0.000 1.125 115 Y CA -0.268 57.832 58.100 0.001 0.000 1.283 115 Y CB -0.393 38.081 38.460 0.023 0.000 1.042 115 Y HN 0.829 nan 8.280 nan 0.000 0.547 116 A N 0.088 122.893 122.820 -0.025 0.000 2.605 116 A HA 0.893 5.213 4.320 -0.000 0.000 0.294 116 A C -1.446 176.103 177.584 -0.057 0.000 1.062 116 A CA -0.362 51.730 52.037 0.092 0.000 0.682 116 A CB 0.762 19.892 19.000 0.216 0.000 1.278 116 A HN 0.853 nan 8.150 nan 0.000 0.410 117 A N 0.214 123.038 122.820 0.007 0.000 2.604 117 A HA 0.755 5.075 4.320 -0.000 0.000 0.295 117 A C -1.715 175.920 177.584 0.086 0.000 1.067 117 A CA -0.411 51.545 52.037 -0.135 0.000 0.683 117 A CB 0.752 19.664 19.000 -0.146 0.000 1.281 117 A HN 1.064 nan 8.150 nan 0.000 0.407 118 Y N 0.521 120.858 120.300 0.061 0.000 2.429 118 Y HA 0.504 5.054 4.550 0.000 0.000 0.342 118 Y C 0.387 176.303 175.900 0.026 0.000 1.004 118 Y CA -0.714 57.429 58.100 0.073 0.000 1.075 118 Y CB 2.111 40.560 38.460 -0.018 0.000 1.214 118 Y HN 0.655 nan 8.280 nan 0.000 0.455 119 E N 3.788 124.139 120.200 0.251 0.000 2.156 119 E HA 0.444 4.794 4.350 -0.000 0.000 0.279 119 E C -1.448 175.135 176.600 -0.028 0.000 0.965 119 E CA -0.590 55.872 56.400 0.104 0.000 0.789 119 E CB 1.673 31.498 29.700 0.208 0.000 1.098 119 E HN 0.410 nan 8.360 nan 0.000 0.397 120 L N 2.161 123.241 121.223 -0.238 0.000 2.354 120 L HA 0.398 4.738 4.340 -0.000 0.000 0.269 120 L C -0.033 176.658 176.870 -0.299 0.000 1.005 120 L CA -0.633 53.986 54.840 -0.368 0.000 0.819 120 L CB 1.864 43.444 42.059 -0.800 0.000 1.311 120 L HN 0.388 nan 8.230 nan 0.000 0.423 121 E N 1.738 121.860 120.200 -0.131 0.000 2.151 121 E HA 0.335 4.685 4.350 -0.000 0.000 0.275 121 E C -1.155 175.485 176.600 0.066 0.000 0.936 121 E CA -1.051 55.341 56.400 -0.014 0.000 0.777 121 E CB 2.200 31.909 29.700 0.014 0.000 1.108 121 E HN 0.301 nan 8.360 nan 0.000 0.401 122 L N 5.088 126.418 121.223 0.180 0.000 2.477 122 L HA 0.037 4.376 4.340 -0.000 0.000 0.272 122 L C 0.121 177.090 176.870 0.165 0.000 1.157 122 L CA 0.785 55.798 54.840 0.288 0.000 0.889 122 L CB 0.167 42.428 42.059 0.336 0.000 1.158 122 L HN 0.732 nan 8.230 nan 0.000 0.473 123 L N 3.191 124.508 121.223 0.157 0.000 2.269 123 L HA 0.316 4.656 4.340 -0.000 0.000 0.200 123 L C 0.452 177.360 176.870 0.063 0.000 1.069 123 L CA 0.321 55.220 54.840 0.098 0.000 0.804 123 L CB 0.101 42.220 42.059 0.100 0.000 0.987 123 L HN 0.645 nan 8.230 nan 0.000 0.468 124 E N -1.308 118.929 120.200 0.062 0.000 2.413 124 E HA 0.515 4.865 4.350 -0.000 0.000 0.277 124 E C -1.575 174.932 176.600 -0.154 0.000 0.958 124 E CA -0.550 55.817 56.400 -0.056 0.000 0.779 124 E CB 3.299 33.011 29.700 0.020 0.000 1.278 124 E HN -0.289 nan 8.360 nan 0.000 0.456 125 V N 1.876 121.538 119.914 -0.420 0.000 2.577 125 V HA 0.376 4.496 4.120 -0.000 0.000 0.303 125 V C -1.007 174.644 176.094 -0.738 0.000 1.042 125 V CA -0.799 61.154 62.300 -0.578 0.000 0.872 125 V CB 1.652 33.067 31.823 -0.680 0.000 0.998 125 V HN 0.616 nan 8.190 nan 0.000 0.423 126 H N 1.705 120.520 119.070 -0.425 0.000 2.589 126 H HA 0.409 4.965 4.556 -0.000 0.000 0.351 126 H C -0.527 174.342 175.328 -0.765 0.000 1.074 126 H CA -0.473 55.232 56.048 -0.571 0.000 1.203 126 H CB 2.429 31.800 29.762 -0.652 0.000 1.558 126 H HN 0.526 nan 8.280 nan 0.000 0.522 127 T N 4.476 118.723 114.554 -0.511 0.000 2.780 127 T HA 0.286 4.636 4.350 -0.000 0.000 0.294 127 T C -0.007 174.427 174.700 -0.444 0.000 0.949 127 T CA -0.057 61.832 62.100 -0.353 0.000 1.074 127 T CB -0.263 68.513 68.868 -0.155 0.000 0.910 127 T HN 0.290 nan 8.240 nan 0.000 0.501 128 F N 2.560 122.568 119.950 0.097 0.000 2.513 128 F HA 0.502 5.029 4.527 -0.000 0.000 0.358 128 F C 1.237 177.099 175.800 0.105 0.000 1.118 128 F CA -0.643 57.403 58.000 0.076 0.000 1.037 128 F CB 1.101 40.134 39.000 0.055 0.000 1.276 128 F HN 0.910 nan 8.300 nan 0.000 0.446 129 G N 3.150 112.089 108.800 0.232 0.000 2.583 129 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.292 129 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.292 129 G C 0.494 175.510 174.900 0.193 0.000 1.203 129 G CA 0.669 45.878 45.100 0.181 0.000 0.987 129 G HN 0.759 nan 8.290 nan 0.000 0.554 130 D N 0.657 121.212 120.400 0.259 0.000 2.319 130 D HA 0.365 5.005 4.640 -0.000 0.000 0.230 130 D C 0.692 177.177 176.300 0.308 0.000 1.094 130 D CA 0.616 54.765 54.000 0.249 0.000 0.856 130 D CB -0.060 40.882 40.800 0.237 0.000 0.915 130 D HN 0.675 nan 8.370 nan 0.000 0.517 131 H N -0.878 118.340 119.070 0.247 0.000 2.895 131 H HA 0.504 5.060 4.556 -0.000 0.000 0.373 131 H C -1.183 174.292 175.328 0.246 0.000 1.174 131 H CA -0.844 55.382 56.048 0.296 0.000 1.144 131 H CB 1.480 31.532 29.762 0.482 0.000 1.793 131 H HN -0.153 nan 8.280 nan 0.000 0.551 132 D N 1.411 122.024 120.400 0.356 0.000 2.217 132 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 132 D C -0.628 175.761 176.300 0.149 0.000 1.054 132 D CA -0.670 53.402 54.000 0.121 0.000 0.838 132 D CB 2.087 42.892 40.800 0.008 0.000 1.162 132 D HN 0.187 nan 8.370 nan 0.000 0.472 133 L N 3.165 124.417 121.223 0.048 0.000 2.278 133 L HA 0.377 4.717 4.340 -0.000 0.000 0.287 133 L C -1.206 175.643 176.870 -0.035 0.000 1.072 133 L CA -0.127 54.820 54.840 0.179 0.000 0.819 133 L CB -0.127 42.145 42.059 0.355 0.000 1.176 133 L HN 0.180 nan 8.230 nan 0.000 0.435 134 F N 5.182 125.173 119.950 0.068 0.000 2.371 134 F HA 0.394 4.921 4.527 0.000 0.000 0.363 134 F C 0.089 175.982 175.800 0.155 0.000 1.122 134 F CA -0.598 57.418 58.000 0.026 0.000 1.129 134 F CB 1.253 40.155 39.000 -0.164 0.000 1.173 134 F HN 0.112 nan 8.300 nan 0.000 0.489 135 V N 3.720 123.806 119.914 0.287 0.000 2.364 135 V HA 0.609 4.729 4.120 -0.000 0.000 0.272 135 V C 0.469 176.765 176.094 0.336 0.000 1.036 135 V CA -0.563 61.908 62.300 0.285 0.000 0.880 135 V CB 0.919 32.870 31.823 0.214 0.000 0.991 135 V HN 0.854 nan 8.190 nan 0.000 0.460 136 G N 3.976 113.007 108.800 0.385 0.000 2.420 136 G HA2 0.638 4.598 3.960 -0.000 0.000 0.331 136 G HA3 0.638 4.598 3.960 -0.000 0.000 0.331 136 G C -0.793 174.189 174.900 0.137 0.000 1.168 136 G CA -0.895 44.363 45.100 0.263 0.000 0.936 136 G HN 0.654 nan 8.290 nan 0.000 0.479 137 R N 1.481 122.014 120.500 0.055 0.000 2.265 137 R HA 0.447 4.787 4.340 -0.000 0.000 0.319 137 R C -0.516 175.760 176.300 -0.041 0.000 1.006 137 R CA -0.526 55.586 56.100 0.020 0.000 0.880 137 R CB 1.203 31.516 30.300 0.022 0.000 1.077 137 R HN 0.262 nan 8.270 nan 0.000 0.454 138 V N 6.803 126.668 119.914 -0.082 0.000 2.446 138 V HA -0.011 4.109 4.120 -0.000 0.000 0.276 138 V C 1.184 177.232 176.094 -0.077 0.000 1.030 138 V CA 0.131 62.342 62.300 -0.149 0.000 1.033 138 V CB 1.017 32.625 31.823 -0.360 0.000 0.993 138 V HN 0.819 nan 8.190 nan 0.000 0.477 139 V N 2.010 121.907 119.914 -0.029 0.000 3.621 139 V HA 0.739 4.859 4.120 -0.000 0.000 0.263 139 V C 0.628 176.741 176.094 0.032 0.000 1.272 139 V CA 0.661 62.962 62.300 0.001 0.000 1.080 139 V CB 0.155 31.988 31.823 0.016 0.000 0.816 139 V HN 0.860 nan 8.190 nan 0.000 0.451 140 A N -0.243 122.625 122.820 0.080 0.000 2.574 140 A HA 0.825 5.145 4.320 -0.000 0.000 0.297 140 A C -1.225 176.470 177.584 0.185 0.000 1.062 140 A CA -0.430 51.679 52.037 0.119 0.000 0.686 140 A CB 2.228 21.377 19.000 0.248 0.000 1.285 140 A HN 0.420 nan 8.150 nan 0.000 0.403 141 V N 0.571 120.541 119.914 0.092 0.000 2.656 141 V HA 0.601 4.721 4.120 -0.000 0.000 0.307 141 V C -1.295 174.800 176.094 0.001 0.000 1.051 141 V CA -0.356 62.064 62.300 0.201 0.000 0.893 141 V CB 1.571 33.502 31.823 0.180 0.000 0.999 141 V HN 0.877 nan 8.190 nan 0.000 0.426 142 W N 2.116 123.519 121.300 0.171 0.000 2.632 142 W HA 0.737 5.397 4.660 -0.000 0.000 0.328 142 W C -0.015 176.567 176.519 0.105 0.000 1.044 142 W CA -0.357 57.072 57.345 0.140 0.000 1.225 142 W CB 1.552 31.113 29.460 0.169 0.000 1.396 142 W HN 0.473 nan 8.180 nan 0.000 0.499 143 E N 1.425 121.790 120.200 0.274 0.000 2.292 143 E HA 0.176 4.526 4.350 -0.000 0.000 0.272 143 E C -1.341 175.366 176.600 0.177 0.000 0.881 143 E CA -1.285 55.235 56.400 0.199 0.000 0.754 143 E CB 2.445 32.224 29.700 0.131 0.000 1.201 143 E HN 0.153 nan 8.360 nan 0.000 0.425 144 E N 2.585 122.887 120.200 0.169 0.000 1.941 144 E HA -0.006 4.344 4.350 -0.000 0.000 0.275 144 E C 0.697 177.356 176.600 0.099 0.000 1.113 144 E CA 0.164 56.644 56.400 0.132 0.000 0.878 144 E CB 0.411 30.193 29.700 0.138 0.000 1.070 144 E HN 0.618 nan 8.360 nan 0.000 0.399 145 E N 2.599 122.844 120.200 0.074 0.000 2.208 145 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 145 E C 1.086 177.709 176.600 0.039 0.000 1.014 145 E CA 1.537 57.966 56.400 0.049 0.000 0.819 145 E CB -0.030 29.691 29.700 0.035 0.000 0.735 145 E HN 0.672 nan 8.360 nan 0.000 0.469 146 G N -0.505 108.321 108.800 0.042 0.000 3.042 146 G HA2 0.077 4.037 3.960 -0.000 0.000 0.212 146 G HA3 0.077 4.037 3.960 -0.000 0.000 0.212 146 G C 1.108 176.026 174.900 0.030 0.000 1.166 146 G CA -0.191 44.927 45.100 0.031 0.000 0.767 146 G HN 0.182 nan 8.290 nan 0.000 0.546 147 L N -0.123 121.127 121.223 0.045 0.000 2.766 147 L HA 0.465 4.805 4.340 -0.000 0.000 0.242 147 L C 0.147 176.998 176.870 -0.033 0.000 1.136 147 L CA 0.058 54.915 54.840 0.028 0.000 0.933 147 L CB 0.301 42.423 42.059 0.104 0.000 1.241 147 L HN 0.029 nan 8.230 nan 0.000 0.522 148 L N -0.431 120.787 121.223 -0.008 0.000 2.319 148 L HA 0.424 4.764 4.340 -0.000 0.000 0.267 148 L C -0.461 176.392 176.870 -0.029 0.000 1.011 148 L CA -1.034 53.785 54.840 -0.033 0.000 0.818 148 L CB 1.651 43.722 42.059 0.020 0.000 1.316 148 L HN -0.014 nan 8.230 nan 0.000 0.432 149 D N -0.700 119.676 120.400 -0.040 0.000 2.511 149 D HA -0.004 4.636 4.640 -0.000 0.000 0.276 149 D C 0.747 177.039 176.300 -0.013 0.000 1.220 149 D CA -0.473 53.509 54.000 -0.030 0.000 1.077 149 D CB 0.460 41.237 40.800 -0.040 0.000 1.126 149 D HN 0.674 nan 8.370 nan 0.000 0.583 150 E N -0.559 119.635 120.200 -0.011 0.000 2.171 150 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 150 E C 0.847 177.447 176.600 0.002 0.000 0.997 150 E CA 1.104 57.502 56.400 -0.003 0.000 0.810 150 E CB 0.047 29.744 29.700 -0.004 0.000 0.738 150 E HN 0.362 nan 8.360 nan 0.000 0.467 151 K N -1.138 119.262 120.400 -0.001 0.000 2.440 151 K HA 0.176 4.495 4.320 -0.000 0.000 0.206 151 K C 0.593 177.201 176.600 0.013 0.000 1.025 151 K CA 0.389 56.680 56.287 0.007 0.000 1.135 151 K CB 1.073 33.575 32.500 0.004 0.000 0.856 151 K HN 0.252 nan 8.250 nan 0.000 0.502 152 G N 2.160 110.968 108.800 0.013 0.000 2.143 152 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.249 152 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.249 152 G C -0.228 174.678 174.900 0.010 0.000 0.981 152 G CA -0.024 45.093 45.100 0.029 0.000 0.665 152 G HN 0.269 nan 8.290 nan 0.000 0.528 153 R N 1.079 121.564 120.500 -0.026 0.000 2.457 153 R HA 0.554 4.894 4.340 -0.000 0.000 0.284 153 R C -2.165 174.047 176.300 -0.146 0.000 1.024 153 R CA -1.854 54.206 56.100 -0.066 0.000 1.025 153 R CB 0.918 31.184 30.300 -0.057 0.000 1.063 153 R HN 0.138 nan 8.270 nan 0.000 0.493 154 P HA -0.050 nan 4.420 nan 0.000 0.266 154 P C -0.808 176.314 177.300 -0.297 0.000 1.195 154 P CA 0.165 62.933 63.100 -0.553 0.000 0.768 154 P CB 0.641 31.771 31.700 -0.950 0.000 0.838 155 K N 3.666 123.919 120.400 -0.244 0.000 2.234 155 K HA 0.086 4.406 4.320 -0.000 0.000 0.251 155 K C -2.019 174.509 176.600 -0.121 0.000 1.011 155 K CA -1.272 54.932 56.287 -0.138 0.000 0.889 155 K CB -0.945 31.499 32.500 -0.094 0.000 1.011 155 K HN 0.358 nan 8.250 nan 0.000 0.505 156 P HA -0.165 nan 4.420 nan 0.000 0.257 156 P C 0.177 177.435 177.300 -0.070 0.000 1.153 156 P CA 1.345 64.398 63.100 -0.078 0.000 0.762 156 P CB -0.003 31.657 31.700 -0.067 0.000 0.743 157 G N 2.725 111.482 108.800 -0.071 0.000 2.296 157 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.282 157 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.282 157 G C 0.669 175.548 174.900 -0.034 0.000 1.014 157 G CA 0.378 45.440 45.100 -0.063 0.000 0.812 157 G HN 0.558 nan 8.290 nan 0.000 0.508 158 L N 0.229 121.426 121.223 -0.043 0.000 2.162 158 L HA 0.684 5.024 4.340 -0.000 0.000 0.205 158 L C 2.154 179.086 176.870 0.104 0.000 1.086 158 L CA 1.750 56.585 54.840 -0.007 0.000 0.778 158 L CB -0.531 41.440 42.059 -0.147 0.000 0.928 158 L HN 0.669 nan 8.230 nan 0.000 0.446 159 A N 0.103 122.961 122.820 0.064 0.000 2.483 159 A HA 0.285 4.605 4.320 -0.000 0.000 0.238 159 A C -0.307 177.478 177.584 0.335 0.000 1.070 159 A CA -0.189 51.999 52.037 0.252 0.000 0.770 159 A CB -0.279 18.829 19.000 0.180 0.000 1.008 159 A HN 0.300 nan 8.150 nan 0.000 0.497 160 L N 2.795 124.269 121.223 0.419 0.000 2.276 160 L HA 0.562 4.902 4.340 -0.000 0.000 0.286 160 L C -0.628 176.468 176.870 0.376 0.000 1.061 160 L CA 0.200 55.310 54.840 0.451 0.000 0.807 160 L CB 0.409 42.699 42.059 0.385 0.000 1.177 160 L HN 0.569 nan 8.230 nan 0.000 0.429 161 L N 5.579 127.019 121.223 0.362 0.000 2.329 161 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 161 L C -1.264 175.729 176.870 0.206 0.000 1.014 161 L CA -0.834 54.114 54.840 0.179 0.000 0.814 161 L CB 1.613 43.660 42.059 -0.020 0.000 1.257 161 L HN 0.533 nan 8.230 nan 0.000 0.424 162 Y N 1.411 121.663 120.300 -0.080 0.000 2.352 162 Y HA 0.311 4.860 4.550 -0.000 0.000 0.339 162 Y C -0.316 175.503 175.900 -0.134 0.000 0.992 162 Y CA -0.714 57.286 58.100 -0.167 0.000 1.100 162 Y CB 1.139 39.550 38.460 -0.082 0.000 1.192 162 Y HN 0.402 nan 8.280 nan 0.000 0.458 163 Y N 3.133 123.170 120.300 -0.439 0.000 2.458 163 Y HA 0.425 4.975 4.550 -0.000 0.000 0.256 163 Y C 1.170 176.573 175.900 -0.829 0.000 1.159 163 Y CA 0.256 58.141 58.100 -0.359 0.000 1.261 163 Y CB 0.367 38.647 38.460 -0.299 0.000 1.119 163 Y HN 0.855 nan 8.280 nan 0.000 0.524 164 G N 0.748 108.687 108.800 -1.435 0.000 2.690 164 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 164 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 164 G C -0.332 174.006 174.900 -0.936 0.000 1.277 164 G CA -0.732 43.581 45.100 -1.311 0.000 0.799 164 G HN 0.043 nan 8.290 nan 0.000 0.613 165 K N -0.863 119.257 120.400 -0.467 0.000 3.148 165 K HA -0.173 4.147 4.320 -0.000 0.000 0.267 165 K C 1.628 178.184 176.600 -0.074 0.000 0.996 165 K CA 2.293 58.454 56.287 -0.210 0.000 0.737 165 K CB -1.719 30.572 32.500 -0.349 0.000 1.308 165 K HN 2.823 nan 8.250 nan 0.000 0.470 166 G N -0.806 108.083 108.800 0.149 0.000 2.155 166 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 166 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 166 G C -0.097 174.840 174.900 0.061 0.000 0.983 166 G CA 0.403 45.631 45.100 0.214 0.000 0.676 166 G HN 0.341 nan 8.290 nan 0.000 0.528 167 L N 0.516 121.650 121.223 -0.149 0.000 2.295 167 L HA 0.851 5.190 4.340 -0.000 0.000 0.285 167 L C -0.444 176.411 176.870 -0.026 0.000 1.035 167 L CA -1.694 53.115 54.840 -0.051 0.000 0.806 167 L CB 0.766 42.737 42.059 -0.146 0.000 1.214 167 L HN 0.125 nan 8.230 nan 0.000 0.426 168 Y N 2.979 123.464 120.300 0.308 0.000 2.602 168 Y HA 0.905 5.455 4.550 -0.000 0.000 0.342 168 Y C 0.639 176.857 175.900 0.529 0.000 1.029 168 Y CA -0.283 58.086 58.100 0.448 0.000 1.080 168 Y CB 2.215 40.882 38.460 0.345 0.000 1.284 168 Y HN 0.692 nan 8.280 nan 0.000 0.485 169 G N 0.203 109.443 108.800 0.732 0.000 2.634 169 G HA2 0.734 4.694 3.960 -0.000 0.000 0.309 169 G HA3 0.734 4.694 3.960 -0.000 0.000 0.309 169 G C -1.829 173.282 174.900 0.352 0.000 1.299 169 G CA -1.223 44.209 45.100 0.553 0.000 0.798 169 G HN 0.717 nan 8.290 nan 0.000 0.490 170 R N -0.997 119.540 120.500 0.061 0.000 2.734 170 R HA 0.660 5.000 4.340 -0.000 0.000 0.271 170 R C -3.226 173.064 176.300 -0.017 0.000 1.021 170 R CA -1.494 54.589 56.100 -0.029 0.000 0.893 170 R CB 1.308 31.376 30.300 -0.386 0.000 1.244 170 R HN 0.364 nan 8.270 nan 0.000 0.464 171 P HA 0.224 nan 4.420 nan 0.000 0.276 171 P C -0.747 176.526 177.300 -0.046 0.000 1.244 171 P CA -0.430 62.664 63.100 -0.010 0.000 0.801 171 P CB 0.888 32.580 31.700 -0.013 0.000 1.006 172 A N 1.237 124.034 122.820 -0.039 0.000 2.313 172 A HA 0.108 4.427 4.320 -0.000 0.000 0.261 172 A C 1.207 178.740 177.584 -0.085 0.000 1.090 172 A CA -0.145 51.857 52.037 -0.058 0.000 0.807 172 A CB -0.102 18.872 19.000 -0.043 0.000 1.055 172 A HN 0.633 nan 8.150 nan 0.000 0.492 173 E N -0.035 120.112 120.200 -0.087 0.000 2.152 173 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 173 E C 0.271 176.790 176.600 -0.135 0.000 0.983 173 E CA 0.880 57.223 56.400 -0.095 0.000 0.818 173 E CB -0.018 29.637 29.700 -0.074 0.000 0.758 173 E HN 0.874 nan 8.360 nan 0.000 0.467 174 E N 1.661 121.761 120.200 -0.166 0.000 2.392 174 E HA 0.091 4.441 4.350 -0.000 0.000 0.264 174 E C -0.104 176.218 176.600 -0.464 0.000 1.024 174 E CA 0.039 56.279 56.400 -0.267 0.000 0.903 174 E CB 0.780 30.331 29.700 -0.249 0.000 0.963 174 E HN -0.111 nan 8.360 nan 0.000 0.432 175 T N -0.037 114.202 114.554 -0.526 0.000 2.888 175 T HA 0.682 5.032 4.350 -0.000 0.000 0.288 175 T C -0.796 173.461 174.700 -0.737 0.000 1.063 175 T CA -0.940 60.799 62.100 -0.601 0.000 1.010 175 T CB 0.761 69.479 68.868 -0.250 0.000 1.214 175 T HN 0.391 nan 8.240 nan 0.000 0.533 176 F N -0.420 119.531 119.950 0.001 0.000 2.578 176 F HA 0.753 5.279 4.527 -0.000 0.000 0.311 176 F C -0.032 175.770 175.800 0.002 0.000 1.094 176 F CA -1.330 56.671 58.000 0.002 0.000 0.923 176 F CB 2.292 41.294 39.000 0.005 0.000 1.230 176 F HN 0.953 nan 8.300 nan 0.000 0.450 177 A N 2.962 125.896 122.820 0.190 0.000 2.709 177 A HA 0.756 5.076 4.320 -0.000 0.000 0.332 177 A C -2.140 175.495 177.584 0.086 0.000 1.241 177 A CA -1.199 50.901 52.037 0.105 0.000 0.782 177 A CB -0.725 18.312 19.000 0.062 0.000 1.109 177 A HN 0.650 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 63.124 63.100 0.040 0.000 0.800 178 P CB 0.000 31.716 31.700 0.027 0.000 0.726