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_B 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 R N 2.725 123.253 120.500 0.046 0.000 2.594 2 R HA 0.673 5.013 4.340 0.000 0.000 0.272 2 R C -1.047 175.290 176.300 0.063 0.000 1.074 2 R CA 0.652 56.792 56.100 0.067 0.000 1.105 2 R CB 0.996 31.355 30.300 0.098 0.000 1.008 2 R HN 0.796 nan 8.270 nan 0.000 0.472 3 S N 2.825 118.570 115.700 0.075 0.000 2.556 3 S HA 0.616 5.086 4.470 0.000 0.000 0.271 3 S C -1.422 173.252 174.600 0.125 0.000 1.135 3 S CA -0.866 57.347 58.200 0.022 0.000 0.858 3 S CB 1.574 64.757 63.200 -0.028 0.000 1.114 3 S HN 0.692 nan 8.310 nan 0.000 0.468 4 Y N -0.766 119.534 120.300 -0.000 0.000 2.609 4 Y HA 0.690 5.240 4.550 0.000 0.000 0.336 4 Y C -0.768 175.127 175.900 -0.008 0.000 1.129 4 Y CA -1.276 56.825 58.100 0.000 0.000 1.040 4 Y CB 1.024 39.489 38.460 0.009 0.000 1.310 4 Y HN 0.959 nan 8.280 nan 0.000 0.460 5 R N 2.213 122.826 120.500 0.188 0.000 2.390 5 R HA 0.740 5.080 4.340 0.000 0.000 0.291 5 R C -0.398 176.004 176.300 0.170 0.000 1.070 5 R CA -0.175 55.979 56.100 0.090 0.000 1.014 5 R CB 0.862 31.204 30.300 0.069 0.000 1.007 5 R HN 1.038 nan 8.270 nan 0.000 0.466 6 A N 3.817 126.675 122.820 0.063 0.000 2.488 6 A HA 0.066 4.386 4.320 0.000 0.000 0.249 6 A C -0.011 177.616 177.584 0.072 0.000 1.083 6 A CA 0.016 52.105 52.037 0.087 0.000 0.768 6 A CB 0.384 19.383 19.000 -0.001 0.000 1.017 6 A HN 0.946 nan 8.150 nan 0.000 0.496 7 Q N 1.293 121.141 119.800 0.080 0.000 2.118 7 Q HA 0.426 4.766 4.340 0.000 0.000 0.219 7 Q C 0.563 176.576 176.000 0.022 0.000 0.794 7 Q CA 0.420 56.248 55.803 0.042 0.000 1.035 7 Q CB 1.115 29.877 28.738 0.040 0.000 1.177 7 Q HN 1.276 nan 8.270 nan 0.000 0.478 8 G N 1.425 110.235 108.800 0.016 0.000 2.332 8 G HA2 -0.007 3.953 3.960 0.000 0.000 0.265 8 G HA3 -0.007 3.953 3.960 0.000 0.000 0.265 8 G C -2.779 172.112 174.900 -0.015 0.000 1.329 8 G CA -1.077 44.023 45.100 -0.001 0.000 0.949 8 G HN 0.006 nan 8.290 nan 0.000 0.476 9 P HA 0.377 nan 4.420 nan 0.000 0.266 9 P C 0.204 177.497 177.300 -0.012 0.000 1.195 9 P CA -0.047 63.025 63.100 -0.047 0.000 0.768 9 P CB 0.520 32.212 31.700 -0.014 0.000 0.838 10 L N 4.198 125.408 121.223 -0.023 0.000 2.452 10 L HA 0.091 4.431 4.340 0.000 0.000 0.267 10 L C -0.789 176.139 176.870 0.096 0.000 1.188 10 L CA -1.564 53.341 54.840 0.107 0.000 0.821 10 L CB -0.307 41.877 42.059 0.209 0.000 1.102 10 L HN 0.273 nan 8.230 nan 0.000 0.470 11 P HA -0.089 nan 4.420 nan 0.000 0.217 11 P C 0.227 177.579 177.300 0.086 0.000 1.148 11 P CA 0.769 63.902 63.100 0.056 0.000 0.828 11 P CB 0.223 31.930 31.700 0.012 0.000 0.783 12 G N -1.549 107.322 108.800 0.119 0.000 2.753 12 G HA2 0.397 4.357 3.960 0.000 0.000 0.295 12 G HA3 0.397 4.357 3.960 0.000 0.000 0.295 12 G C -1.768 173.136 174.900 0.008 0.000 1.437 12 G CA -0.219 44.910 45.100 0.048 0.000 1.094 12 G HN -0.104 nan 8.290 nan 0.000 0.540 13 F N 3.461 123.040 119.950 -0.618 0.000 2.664 13 F HA 0.506 5.033 4.527 0.000 0.000 0.322 13 F C -0.507 174.875 175.800 -0.696 0.000 1.324 13 F CA -2.098 55.717 58.000 -0.309 0.000 1.154 13 F CB 0.057 39.017 39.000 -0.066 0.000 1.236 13 F HN 0.484 nan 8.300 nan 0.000 0.532 14 Y N -1.009 119.054 120.300 -0.394 0.000 2.707 14 Y HA 0.136 4.686 4.550 0.000 0.000 0.249 14 Y C 1.385 176.965 175.900 -0.534 0.000 1.166 14 Y CA -0.226 57.370 58.100 -0.840 0.000 1.184 14 Y CB -0.271 37.653 38.460 -0.893 0.000 1.240 14 Y HN 0.249 nan 8.280 nan 0.000 0.547 15 H N -1.061 117.967 119.070 -0.070 0.000 2.456 15 H HA -0.185 4.371 4.556 0.000 0.000 0.296 15 H C 1.032 176.430 175.328 0.116 0.000 1.079 15 H CA 1.967 58.060 56.048 0.074 0.000 1.322 15 H CB -0.349 29.504 29.762 0.153 0.000 1.388 15 H HN 0.621 nan 8.280 nan 0.000 0.538 16 Y N -2.891 117.551 120.300 0.237 0.000 2.485 16 Y HA 0.277 4.827 4.550 0.000 0.000 0.260 16 Y C -0.306 175.718 175.900 0.206 0.000 1.173 16 Y CA -1.237 56.957 58.100 0.157 0.000 1.252 16 Y CB -0.669 37.806 38.460 0.024 0.000 1.123 16 Y HN -0.090 nan 8.280 nan 0.000 0.524 17 Y N 3.371 123.523 120.300 -0.247 0.000 2.334 17 Y HA 0.446 4.996 4.550 0.000 0.000 0.325 17 Y C -1.533 174.347 175.900 -0.034 0.000 1.308 17 Y CA -3.112 54.904 58.100 -0.140 0.000 1.389 17 Y CB 0.081 38.439 38.460 -0.171 0.000 1.328 17 Y HN -0.003 nan 8.280 nan 0.000 0.532 18 P HA 0.454 nan 4.420 nan 0.000 0.276 18 P C -0.730 176.498 177.300 -0.120 0.000 1.261 18 P CA -0.374 62.640 63.100 -0.143 0.000 0.800 18 P CB 1.479 32.806 31.700 -0.622 0.000 1.066 19 G N -1.002 107.719 108.800 -0.131 0.000 2.690 19 G HA2 0.461 4.421 3.960 0.000 0.000 0.293 19 G HA3 0.461 4.421 3.960 0.000 0.000 0.293 19 G C -1.338 173.605 174.900 0.072 0.000 1.399 19 G CA -0.588 44.491 45.100 -0.034 0.000 0.890 19 G HN 0.346 nan 8.290 nan 0.000 0.485 20 V N 2.783 122.779 119.914 0.136 0.000 2.555 20 V HA 0.329 4.449 4.120 0.000 0.000 0.286 20 V C -1.621 174.641 176.094 0.280 0.000 1.044 20 V CA -0.895 61.540 62.300 0.225 0.000 1.026 20 V CB 1.379 33.348 31.823 0.243 0.000 0.981 20 V HN 0.608 nan 8.190 nan 0.000 0.480 21 P HA 0.385 nan 4.420 nan 0.000 0.293 21 P C -0.862 176.614 177.300 0.294 0.000 1.300 21 P CA -0.359 62.891 63.100 0.249 0.000 0.792 21 P CB 1.478 33.277 31.700 0.165 0.000 0.925 22 A N 4.312 127.324 122.820 0.320 0.000 2.320 22 A HA 0.362 4.682 4.320 0.000 0.000 0.287 22 A C 0.145 177.785 177.584 0.094 0.000 1.181 22 A CA -0.545 51.636 52.037 0.241 0.000 0.831 22 A CB 0.209 19.520 19.000 0.518 0.000 1.102 22 A HN 0.398 nan 8.150 nan 0.000 0.513 23 V N 4.449 124.347 119.914 -0.027 0.000 2.389 23 V HA 0.132 4.252 4.120 0.000 0.000 0.264 23 V C 0.172 176.301 176.094 0.058 0.000 1.049 23 V CA -0.206 62.105 62.300 0.017 0.000 0.932 23 V CB 0.994 32.802 31.823 -0.025 0.000 1.011 23 V HN 0.577 nan 8.190 nan 0.000 0.475 24 V N 5.263 125.240 119.914 0.105 0.000 2.385 24 V HA 0.558 4.678 4.120 0.000 0.000 0.269 24 V C 0.886 177.051 176.094 0.117 0.000 1.043 24 V CA -0.094 62.279 62.300 0.121 0.000 0.906 24 V CB 1.200 33.028 31.823 0.009 0.000 0.995 24 V HN 0.922 nan 8.190 nan 0.000 0.467 25 G N 3.330 112.206 108.800 0.128 0.000 2.379 25 G HA2 0.615 4.575 3.960 0.000 0.000 0.327 25 G HA3 0.615 4.575 3.960 0.000 0.000 0.327 25 G C -1.267 173.537 174.900 -0.161 0.000 1.145 25 G CA -0.489 44.561 45.100 -0.083 0.000 0.905 25 G HN 0.674 nan 8.290 nan 0.000 0.466 26 V N 2.612 122.320 119.914 -0.343 0.000 2.888 26 V HA 0.854 4.974 4.120 0.000 0.000 0.309 26 V C -0.939 174.984 176.094 -0.285 0.000 1.114 26 V CA -1.190 60.972 62.300 -0.231 0.000 0.940 26 V CB 2.186 33.875 31.823 -0.223 0.000 1.021 26 V HN 0.870 nan 8.190 nan 0.000 0.426 27 R N 4.275 124.664 120.500 -0.186 0.000 2.575 27 R HA 0.800 5.140 4.340 0.000 0.000 0.293 27 R C -2.303 173.934 176.300 -0.105 0.000 0.983 27 R CA -0.451 55.554 56.100 -0.157 0.000 0.887 27 R CB 2.222 32.449 30.300 -0.123 0.000 1.184 27 R HN 0.570 nan 8.270 nan 0.000 0.445 28 V N 5.626 125.482 119.914 -0.097 0.000 2.380 28 V HA 0.253 4.373 4.120 0.000 0.000 0.286 28 V C 0.347 176.417 176.094 -0.040 0.000 1.015 28 V CA -0.387 61.871 62.300 -0.070 0.000 0.834 28 V CB 1.029 32.797 31.823 -0.092 0.000 1.009 28 V HN 1.081 nan 8.190 nan 0.000 0.428 29 E N 2.747 122.933 120.200 -0.024 0.000 3.130 29 E HA -0.325 4.025 4.350 0.000 0.000 0.381 29 E C 0.838 177.435 176.600 -0.004 0.000 1.488 29 E CA 1.918 58.313 56.400 -0.008 0.000 1.362 29 E CB -0.484 29.215 29.700 -0.003 0.000 1.656 29 E HN 0.876 nan 8.360 nan 0.000 0.504 30 E N 1.102 121.304 120.200 0.003 0.000 2.447 30 E HA 0.051 4.401 4.350 0.000 0.000 0.195 30 E C 0.813 177.416 176.600 0.006 0.000 1.028 30 E CA 0.075 56.482 56.400 0.011 0.000 0.876 30 E CB 0.190 29.901 29.700 0.018 0.000 0.885 30 E HN 0.025 nan 8.360 nan 0.000 0.500 31 R N 1.624 122.121 120.500 -0.005 0.000 2.265 31 R HA 0.239 4.579 4.340 0.000 0.000 0.314 31 R C -1.093 175.161 176.300 -0.077 0.000 1.053 31 R CA -0.242 55.852 56.100 -0.009 0.000 0.931 31 R CB 0.803 31.125 30.300 0.037 0.000 1.024 31 R HN -0.188 nan 8.270 nan 0.000 0.457 32 V N 4.833 124.674 119.914 -0.122 0.000 2.555 32 V HA 0.505 4.625 4.120 0.000 0.000 0.302 32 V C -0.520 175.368 176.094 -0.344 0.000 1.038 32 V CA -0.805 61.306 62.300 -0.315 0.000 0.887 32 V CB 1.889 33.444 31.823 -0.448 0.000 0.991 32 V HN 0.863 nan 8.190 nan 0.000 0.434 33 N N 2.325 120.713 118.700 -0.519 0.000 2.284 33 N HA 0.723 5.463 4.740 0.000 0.000 0.289 33 N C -1.738 173.369 175.510 -0.671 0.000 1.179 33 N CA -0.405 52.422 53.050 -0.371 0.000 0.774 33 N CB 1.970 40.408 38.487 -0.081 0.000 1.548 33 N HN 0.406 nan 8.380 nan 0.000 0.473 34 F N 0.566 120.479 119.950 -0.061 0.000 2.565 34 F HA 0.605 5.132 4.527 0.001 0.000 0.313 34 F C -0.348 175.410 175.800 -0.069 0.000 1.091 34 F CA -0.811 57.141 58.000 -0.079 0.000 0.915 34 F CB 1.738 40.689 39.000 -0.082 0.000 1.208 34 F HN 0.593 nan 8.300 nan 0.000 0.453 35 C N 2.825 122.197 119.300 0.119 0.000 2.871 35 C HA 0.643 5.103 4.460 0.000 0.000 0.378 35 C C -3.116 171.889 174.990 0.025 0.000 1.052 35 C CA -1.990 57.047 59.018 0.032 0.000 1.250 35 C CB 1.890 29.621 27.740 -0.014 0.000 1.689 35 C HN 0.568 nan 8.230 nan 0.000 0.506 36 P HA 0.440 nan 4.420 nan 0.000 0.275 36 P C -0.491 176.820 177.300 0.017 0.000 1.228 36 P CA 0.452 63.558 63.100 0.009 0.000 0.786 36 P CB 1.351 33.035 31.700 -0.028 0.000 0.927 37 A N 3.040 125.905 122.820 0.075 0.000 2.457 37 A HA 0.298 4.618 4.320 0.000 0.000 0.283 37 A C 0.494 178.182 177.584 0.174 0.000 1.166 37 A CA -0.571 51.533 52.037 0.112 0.000 0.740 37 A CB 1.135 20.226 19.000 0.152 0.000 1.181 37 A HN 0.355 nan 8.150 nan 0.000 0.446 38 V N 2.447 122.446 119.914 0.142 0.000 3.129 38 V HA 0.044 4.164 4.120 0.000 0.000 0.259 38 V C -0.031 176.269 176.094 0.342 0.000 1.116 38 V CA 0.789 63.213 62.300 0.207 0.000 1.127 38 V CB -0.400 31.552 31.823 0.215 0.000 0.742 38 V HN 0.756 nan 8.190 nan 0.000 0.474 39 W N 3.236 124.600 121.300 0.107 0.000 2.072 39 W HA 0.398 5.058 4.660 -0.000 0.000 0.413 39 W C 0.180 176.736 176.519 0.062 0.000 0.865 39 W CA -1.117 56.274 57.345 0.077 0.000 1.579 39 W CB -0.990 28.524 29.460 0.090 0.000 1.720 39 W HN 0.615 nan 8.180 nan 0.000 0.301 40 N N 0.179 119.014 118.700 0.225 0.000 2.416 40 N HA 0.746 5.486 4.740 0.000 0.000 0.276 40 N C -1.117 174.369 175.510 -0.041 0.000 1.261 40 N CA -0.686 52.389 53.050 0.041 0.000 0.790 40 N CB 2.661 41.260 38.487 0.186 0.000 1.554 40 N HN -0.109 nan 8.380 nan 0.000 0.481 41 T N -0.843 113.540 114.554 -0.286 0.000 2.893 41 T HA 0.597 4.947 4.350 0.000 0.000 0.337 41 T C -0.651 173.984 174.700 -0.109 0.000 1.587 41 T CA -0.450 61.590 62.100 -0.099 0.000 1.066 41 T CB 0.638 69.466 68.868 -0.065 0.000 1.414 41 T HN 0.915 nan 8.240 nan 0.000 0.488 42 G N 1.408 110.299 108.800 0.153 0.000 2.527 42 G HA2 0.544 4.504 3.960 0.000 0.000 0.248 42 G HA3 0.544 4.504 3.960 0.000 0.000 0.248 42 G C 0.479 175.441 174.900 0.104 0.000 1.231 42 G CA -0.403 44.848 45.100 0.250 0.000 0.838 42 G HN 0.746 nan 8.290 nan 0.000 0.570 43 L N 0.033 121.324 121.223 0.113 0.000 2.948 43 L HA 0.338 4.678 4.340 0.000 0.000 0.259 43 L C 0.788 177.694 176.870 0.061 0.000 1.136 43 L CA 0.211 55.089 54.840 0.064 0.000 0.959 43 L CB 0.876 42.974 42.059 0.065 0.000 1.370 43 L HN 0.569 nan 8.230 nan 0.000 0.552 44 S N -1.500 114.246 115.700 0.076 0.000 2.556 44 S HA 0.624 5.094 4.470 0.000 0.000 0.280 44 S C 0.000 174.632 174.600 0.052 0.000 1.141 44 S CA 0.128 58.361 58.200 0.054 0.000 0.883 44 S CB 1.762 64.990 63.200 0.048 0.000 1.103 44 S HN 0.072 nan 8.310 nan 0.000 0.453 45 A N 2.232 125.074 122.820 0.037 0.000 1.924 45 A HA 0.377 4.697 4.320 0.000 0.000 0.211 45 A C 0.384 177.976 177.584 0.014 0.000 1.198 45 A CA 0.800 52.854 52.037 0.028 0.000 0.657 45 A CB -0.152 18.864 19.000 0.026 0.000 0.852 45 A HN 0.708 nan 8.150 nan 0.000 0.454 46 D N 0.501 120.909 120.400 0.015 0.000 2.421 46 D HA 0.424 5.064 4.640 0.000 0.000 0.254 46 D C -2.618 173.690 176.300 0.013 0.000 1.238 46 D CA -1.654 52.351 54.000 0.009 0.000 0.919 46 D CB 1.339 42.143 40.800 0.007 0.000 1.152 46 D HN 0.190 nan 8.370 nan 0.000 0.552 47 P HA 0.376 nan 4.420 nan 0.000 0.276 47 P C -2.721 174.585 177.300 0.009 0.000 1.252 47 P CA -1.507 61.598 63.100 0.008 0.000 0.802 47 P CB 0.345 32.051 31.700 0.010 0.000 1.035 48 P HA 0.217 nan 4.420 nan 0.000 0.274 48 P C -0.720 176.582 177.300 0.003 0.000 1.291 48 P CA 0.371 63.457 63.100 -0.024 0.000 0.815 48 P CB 0.371 32.014 31.700 -0.095 0.000 0.897 49 L N 4.798 126.062 121.223 0.068 0.000 2.365 49 L HA 0.601 4.941 4.340 0.000 0.000 0.273 49 L C -0.262 176.758 176.870 0.250 0.000 1.000 49 L CA -0.993 53.925 54.840 0.132 0.000 0.819 49 L CB 1.834 43.962 42.059 0.113 0.000 1.284 49 L HN 0.247 nan 8.230 nan 0.000 0.418 50 F N 0.946 120.976 119.950 0.133 0.000 2.556 50 F HA 0.799 5.326 4.527 0.000 0.000 0.314 50 F C -0.026 175.954 175.800 0.300 0.000 1.106 50 F CA -0.499 57.637 58.000 0.227 0.000 0.911 50 F CB 2.112 41.298 39.000 0.310 0.000 1.190 50 F HN 0.365 nan 8.300 nan 0.000 0.448 51 G N 3.399 111.992 108.800 -0.345 0.000 2.481 51 G HA2 0.629 4.589 3.960 0.000 0.000 0.315 51 G HA3 0.629 4.589 3.960 0.000 0.000 0.315 51 G C -1.880 172.893 174.900 -0.211 0.000 1.231 51 G CA -0.777 44.261 45.100 -0.104 0.000 0.968 51 G HN 1.112 nan 8.290 nan 0.000 0.482 52 V N -1.365 118.604 119.914 0.092 0.000 2.709 52 V HA 0.821 4.942 4.120 0.000 0.000 0.308 52 V C -0.191 176.074 176.094 0.285 0.000 1.062 52 V CA -0.994 61.396 62.300 0.150 0.000 0.901 52 V CB 1.525 33.440 31.823 0.153 0.000 1.003 52 V HN 0.759 nan 8.190 nan 0.000 0.425 53 S N 5.562 121.481 115.700 0.364 0.000 2.420 53 S HA 0.739 5.209 4.470 0.000 0.000 0.313 53 S C -0.551 174.391 174.600 0.571 0.000 1.079 53 S CA -0.605 57.904 58.200 0.515 0.000 1.104 53 S CB 0.002 63.564 63.200 0.603 0.000 0.969 53 S HN 0.630 nan 8.310 nan 0.000 0.471 54 I N 3.819 124.714 120.570 0.543 0.000 2.433 54 I HA 0.333 4.504 4.170 0.000 0.000 0.292 54 I C 0.656 176.944 176.117 0.285 0.000 1.001 54 I CA -0.607 60.916 61.300 0.370 0.000 1.119 54 I CB 1.440 39.529 38.000 0.148 0.000 1.289 54 I HN 0.606 nan 8.210 nan 0.000 0.438 55 S N 7.048 122.673 115.700 -0.124 0.000 2.564 55 S HA 0.258 4.728 4.470 0.000 0.000 0.278 55 S C -1.637 172.866 174.600 -0.160 0.000 1.333 55 S CA -0.727 57.227 58.200 -0.411 0.000 1.048 55 S CB 0.880 63.722 63.200 -0.596 0.000 0.900 55 S HN 0.386 nan 8.310 nan 0.000 0.505 56 P HA 0.009 nan 4.420 nan 0.000 0.228 56 P C 0.494 177.608 177.300 -0.310 0.000 1.151 56 P CA 0.951 63.652 63.100 -0.667 0.000 0.770 56 P CB 0.093 31.454 31.700 -0.566 0.000 0.786 57 K N -0.973 119.315 120.400 -0.186 0.000 2.432 57 K HA 0.016 4.337 4.320 0.000 0.000 0.196 57 K C 0.547 177.119 176.600 -0.046 0.000 1.038 57 K CA 0.352 56.579 56.287 -0.101 0.000 0.986 57 K CB 0.059 32.505 32.500 -0.089 0.000 0.782 57 K HN 0.128 nan 8.250 nan 0.000 0.485 58 R N 0.387 120.867 120.500 -0.033 0.000 2.441 58 R HA 0.047 4.387 4.340 0.000 0.000 0.284 58 R C 0.761 177.111 176.300 0.084 0.000 1.070 58 R CA -0.242 55.871 56.100 0.022 0.000 1.047 58 R CB 0.088 30.389 30.300 0.002 0.000 1.016 58 R HN 0.086 nan 8.270 nan 0.000 0.477 59 F N 1.926 121.842 119.950 -0.056 0.000 2.216 59 F HA -0.223 4.304 4.527 0.000 0.000 0.300 59 F C 1.548 177.311 175.800 -0.061 0.000 1.085 59 F CA 1.656 59.624 58.000 -0.053 0.000 1.326 59 F CB 0.257 39.216 39.000 -0.068 0.000 1.027 59 F HN 0.448 nan 8.300 nan 0.000 0.497 60 T N -0.631 113.860 114.554 -0.105 0.000 2.803 60 T HA -0.268 4.083 4.350 0.000 0.000 0.269 60 T C 1.878 176.392 174.700 -0.311 0.000 1.052 60 T CA 1.523 63.467 62.100 -0.259 0.000 1.136 60 T CB -0.648 68.106 68.868 -0.190 0.000 0.864 60 T HN 0.490 nan 8.240 nan 0.000 0.467 61 H N 1.076 119.987 119.070 -0.266 0.000 2.289 61 H HA -0.097 4.459 4.556 0.000 0.000 0.296 61 H C 2.525 177.753 175.328 -0.168 0.000 1.091 61 H CA 1.988 57.915 56.048 -0.201 0.000 1.274 61 H CB -0.705 29.036 29.762 -0.034 0.000 1.364 61 H HN 0.435 nan 8.280 nan 0.000 0.490 62 G N 0.804 109.599 108.800 -0.009 0.000 2.422 62 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 62 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 62 G C 2.153 176.926 174.900 -0.211 0.000 1.146 62 G CA 0.671 45.731 45.100 -0.067 0.000 0.769 62 G HN 0.375 nan 8.290 nan 0.000 0.547 63 L N -0.128 120.874 121.223 -0.368 0.000 2.083 63 L HA 0.006 4.347 4.340 0.000 0.000 0.209 63 L C 2.868 179.577 176.870 -0.269 0.000 1.083 63 L CA 0.461 55.089 54.840 -0.354 0.000 0.752 63 L CB -0.387 41.393 42.059 -0.466 0.000 0.899 63 L HN 0.183 nan 8.230 nan 0.000 0.433 64 L N -0.538 120.475 121.223 -0.351 0.000 2.046 64 L HA -0.222 4.118 4.340 0.000 0.000 0.208 64 L C 2.494 179.283 176.870 -0.135 0.000 1.077 64 L CA 1.169 55.792 54.840 -0.361 0.000 0.747 64 L CB -0.405 41.127 42.059 -0.878 0.000 0.896 64 L HN 0.263 nan 8.230 nan 0.000 0.432 65 L N -0.331 120.837 121.223 -0.091 0.000 2.141 65 L HA -0.204 4.137 4.340 0.000 0.000 0.209 65 L C 2.612 179.474 176.870 -0.014 0.000 1.094 65 L CA 0.916 55.759 54.840 0.005 0.000 0.763 65 L CB -0.347 41.716 42.059 0.006 0.000 0.908 65 L HN 0.201 nan 8.230 nan 0.000 0.437 66 K N 0.532 120.901 120.400 -0.051 0.000 2.021 66 K HA -0.003 4.317 4.320 0.000 0.000 0.205 66 K C 2.045 178.628 176.600 -0.028 0.000 1.047 66 K CA 1.464 57.726 56.287 -0.042 0.000 0.943 66 K CB -0.318 32.142 32.500 -0.067 0.000 0.725 66 K HN 0.121 nan 8.250 nan 0.000 0.439 67 A N 0.687 123.482 122.820 -0.042 0.000 1.898 67 A HA -0.028 4.292 4.320 0.000 0.000 0.216 67 A C 0.592 178.193 177.584 0.030 0.000 1.181 67 A CA 1.532 53.560 52.037 -0.015 0.000 0.620 67 A CB -0.334 18.646 19.000 -0.033 0.000 0.819 67 A HN 0.480 nan 8.150 nan 0.000 0.442 68 R N -1.769 118.765 120.500 0.056 0.000 3.758 68 R HA -0.169 4.172 4.340 0.000 0.000 0.299 68 R C -0.759 175.636 176.300 0.158 0.000 1.182 68 R CA 1.194 57.364 56.100 0.116 0.000 0.809 68 R CB -1.588 28.759 30.300 0.077 0.000 1.249 68 R HN 0.656 nan 8.270 nan 0.000 0.497 69 R N -0.350 120.259 120.500 0.181 0.000 2.604 69 R HA 0.589 4.929 4.340 0.000 0.000 0.270 69 R C -0.899 175.546 176.300 0.240 0.000 1.052 69 R CA -0.657 55.527 56.100 0.141 0.000 0.902 69 R CB 1.655 31.987 30.300 0.053 0.000 1.233 69 R HN 0.095 nan 8.270 nan 0.000 0.455 70 F N -1.451 118.499 119.950 -0.001 0.000 2.773 70 F HA 0.648 5.175 4.527 0.000 0.000 0.314 70 F C -1.020 174.787 175.800 0.013 0.000 1.160 70 F CA -1.081 56.899 58.000 -0.033 0.000 0.920 70 F CB 1.221 40.182 39.000 -0.064 0.000 1.323 70 F HN 0.448 nan 8.300 nan 0.000 0.457 71 S N 0.992 116.770 115.700 0.130 0.000 2.664 71 S HA 0.943 5.414 4.470 0.000 0.000 0.304 71 S C -0.968 173.723 174.600 0.151 0.000 1.099 71 S CA -0.273 57.943 58.200 0.026 0.000 1.003 71 S CB 1.666 64.838 63.200 -0.046 0.000 1.092 71 S HN 1.744 nan 8.310 nan 0.000 0.525 72 A N 1.698 124.520 122.820 0.003 0.000 2.411 72 A HA 0.713 5.033 4.320 0.000 0.000 0.285 72 A C -0.179 177.001 177.584 -0.673 0.000 1.129 72 A CA -0.675 51.284 52.037 -0.130 0.000 0.736 72 A CB 0.768 19.832 19.000 0.108 0.000 1.186 72 A HN 1.382 nan 8.150 nan 0.000 0.445 73 S N 0.929 116.193 115.700 -0.726 0.000 2.578 73 S HA 0.904 5.374 4.470 0.000 0.000 0.301 73 S C -0.866 172.997 174.600 -1.229 0.000 1.091 73 S CA -0.569 57.077 58.200 -0.924 0.000 1.032 73 S CB 1.030 63.970 63.200 -0.432 0.000 1.064 73 S HN 0.426 nan 8.310 nan 0.000 0.508 74 F N 1.247 120.845 119.950 -0.586 0.000 2.477 74 F HA 0.465 4.992 4.527 0.000 0.000 0.335 74 F C 0.737 175.786 175.800 -1.251 0.000 1.130 74 F CA -0.655 56.956 58.000 -0.648 0.000 0.948 74 F CB 1.355 40.028 39.000 -0.546 0.000 1.154 74 F HN 0.581 nan 8.300 nan 0.000 0.439 75 H N 2.096 120.926 119.070 -0.400 0.000 2.573 75 H HA 0.377 4.933 4.556 0.000 0.000 0.351 75 H C -2.505 172.886 175.328 0.106 0.000 1.163 75 H CA -1.974 53.921 56.048 -0.255 0.000 1.205 75 H CB 2.077 31.759 29.762 -0.134 0.000 1.605 75 H HN 0.233 nan 8.280 nan 0.000 0.525 76 P HA -0.070 nan 4.420 nan 0.000 0.269 76 P C 0.881 178.279 177.300 0.164 0.000 1.215 76 P CA -0.107 63.163 63.100 0.284 0.000 0.780 76 P CB 0.275 32.028 31.700 0.089 0.000 0.898 77 F N 0.609 120.673 119.950 0.189 0.000 2.307 77 F HA -0.030 4.497 4.527 0.000 0.000 0.301 77 F C 1.878 177.728 175.800 0.083 0.000 1.076 77 F CA 1.331 59.415 58.000 0.139 0.000 1.383 77 F CB -1.827 37.252 39.000 0.131 0.000 1.055 77 F HN 0.302 nan 8.300 nan 0.000 0.526 78 G N -0.016 108.445 108.800 -0.566 0.000 2.470 78 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 78 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 78 G C 1.362 176.189 174.900 -0.123 0.000 1.121 78 G CA 0.488 45.368 45.100 -0.366 0.000 0.766 78 G HN 0.559 nan 8.290 nan 0.000 0.553 79 Q N 0.033 119.791 119.800 -0.070 0.000 2.212 79 Q HA 0.101 4.441 4.340 0.000 0.000 0.213 79 Q C 2.040 177.996 176.000 -0.073 0.000 0.874 79 Q CA -0.115 55.649 55.803 -0.065 0.000 0.965 79 Q CB 0.263 28.965 28.738 -0.060 0.000 1.074 79 Q HN 0.705 nan 8.270 nan 0.000 0.473 80 K N -0.209 120.156 120.400 -0.058 0.000 2.113 80 K HA -0.214 4.106 4.320 0.000 0.000 0.208 80 K C 0.557 177.019 176.600 -0.230 0.000 1.047 80 K CA 1.735 57.905 56.287 -0.195 0.000 0.928 80 K CB 0.007 32.403 32.500 -0.174 0.000 0.716 80 K HN 0.013 nan 8.250 nan 0.000 0.446 81 D N 1.149 121.487 120.400 -0.103 0.000 2.117 81 D HA -0.130 4.510 4.640 0.000 0.000 0.197 81 D C 1.890 178.220 176.300 0.051 0.000 0.987 81 D CA 0.843 54.833 54.000 -0.017 0.000 0.829 81 D CB -0.220 40.573 40.800 -0.012 0.000 0.961 81 D HN 0.166 nan 8.370 nan 0.000 0.460 82 L N 0.402 121.613 121.223 -0.020 0.000 2.027 82 L HA -0.094 4.247 4.340 0.000 0.000 0.206 82 L C 2.138 179.031 176.870 0.038 0.000 1.074 82 L CA 1.289 56.127 54.840 -0.003 0.000 0.745 82 L CB -0.521 41.466 42.059 -0.120 0.000 0.898 82 L HN -0.114 nan 8.230 nan 0.000 0.433 83 V N -0.075 119.801 119.914 -0.064 0.000 2.332 83 V HA -0.348 3.772 4.120 0.000 0.000 0.248 83 V C 2.650 178.766 176.094 0.037 0.000 1.055 83 V CA 2.130 64.395 62.300 -0.058 0.000 1.038 83 V CB -1.067 30.718 31.823 -0.064 0.000 0.651 83 V HN 0.676 nan 8.190 nan 0.000 0.450 84 H N -2.085 116.947 119.070 -0.065 0.000 2.353 84 H HA -0.269 4.288 4.556 0.000 0.000 0.300 84 H C 2.208 177.607 175.328 0.118 0.000 1.090 84 H CA 2.370 58.442 56.048 0.040 0.000 1.327 84 H CB -0.062 29.681 29.762 -0.031 0.000 1.383 84 H HN 0.589 nan 8.280 nan 0.000 0.508 85 W N 1.708 122.987 121.300 -0.036 0.000 2.355 85 W HA -0.168 4.492 4.660 0.000 0.000 0.309 85 W C 2.269 178.811 176.519 0.038 0.000 1.206 85 W CA 1.432 58.788 57.345 0.019 0.000 1.284 85 W CB -0.580 28.904 29.460 0.040 0.000 1.145 85 W HN 0.121 nan 8.180 nan 0.000 0.502 86 L N 0.118 121.395 121.223 0.091 0.000 2.191 86 L HA -0.061 4.279 4.340 0.000 0.000 0.212 86 L C 2.357 179.126 176.870 -0.167 0.000 1.103 86 L CA 1.322 56.125 54.840 -0.063 0.000 0.769 86 L CB -1.219 40.876 42.059 0.060 0.000 0.908 86 L HN 0.227 nan 8.230 nan 0.000 0.438 87 G N -2.130 106.565 108.800 -0.175 0.000 3.189 87 G HA2 0.035 3.996 3.960 0.000 0.000 0.225 87 G HA3 0.035 3.996 3.960 0.000 0.000 0.225 87 G C 1.041 175.762 174.900 -0.299 0.000 1.159 87 G CA 0.096 45.080 45.100 -0.194 0.000 0.763 87 G HN 0.276 nan 8.290 nan 0.000 0.549 88 S N -0.214 115.213 115.700 -0.455 0.000 2.701 88 S HA 0.290 4.761 4.470 0.000 0.000 0.242 88 S C -0.169 173.895 174.600 -0.893 0.000 1.025 88 S CA -0.385 57.448 58.200 -0.611 0.000 1.016 88 S CB 0.398 63.157 63.200 -0.735 0.000 0.977 88 S HN 0.433 nan 8.310 nan 0.000 0.546 89 H N 0.437 119.225 119.070 -0.469 0.000 2.961 89 H HA 0.505 5.061 4.556 0.000 0.000 0.371 89 H C -0.858 174.262 175.328 -0.347 0.000 1.190 89 H CA -0.433 55.341 56.048 -0.458 0.000 1.138 89 H CB 1.903 31.211 29.762 -0.757 0.000 1.816 89 H HN 0.121 nan 8.280 nan 0.000 0.551 90 S N -0.077 115.536 115.700 -0.146 0.000 2.549 90 S HA 0.363 4.833 4.470 0.000 0.000 0.297 90 S C 1.272 175.754 174.600 -0.197 0.000 1.115 90 S CA -0.004 58.113 58.200 -0.138 0.000 1.059 90 S CB 1.162 64.290 63.200 -0.119 0.000 1.046 90 S HN 0.806 nan 8.310 nan 0.000 0.506 91 G N 2.651 111.327 108.800 -0.207 0.000 2.535 91 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 91 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 91 G C 1.285 175.665 174.900 -0.865 0.000 1.122 91 G CA 0.193 45.046 45.100 -0.412 0.000 0.769 91 G HN 0.783 nan 8.290 nan 0.000 0.549 92 R N -0.203 119.860 120.500 -0.729 0.000 2.189 92 R HA 0.044 4.384 4.340 0.000 0.000 0.218 92 R C 1.658 177.761 176.300 -0.327 0.000 1.074 92 R CA 1.123 56.872 56.100 -0.584 0.000 0.991 92 R CB 0.084 30.195 30.300 -0.314 0.000 0.883 92 R HN 0.426 nan 8.270 nan 0.000 0.457 93 E N -0.714 119.338 120.200 -0.247 0.000 2.572 93 E HA 0.126 4.476 4.350 0.000 0.000 0.220 93 E C -0.690 175.843 176.600 -0.112 0.000 0.945 93 E CA -0.081 56.232 56.400 -0.145 0.000 1.070 93 E CB 1.835 31.479 29.700 -0.093 0.000 1.090 93 E HN -0.110 nan 8.360 nan 0.000 0.506 94 V N 1.227 121.061 119.914 -0.133 0.000 2.891 94 V HA 0.178 4.298 4.120 0.000 0.000 0.304 94 V C -1.942 174.125 176.094 -0.044 0.000 1.171 94 V CA -0.904 61.357 62.300 -0.064 0.000 0.943 94 V CB 2.209 33.999 31.823 -0.056 0.000 1.037 94 V HN -0.035 nan 8.190 nan 0.000 0.427 95 D N 4.670 125.081 120.400 0.018 0.000 2.435 95 D HA 0.241 4.881 4.640 0.000 0.000 0.230 95 D C 1.015 177.395 176.300 0.133 0.000 1.215 95 D CA 0.166 54.193 54.000 0.045 0.000 0.947 95 D CB 0.933 41.759 40.800 0.043 0.000 1.048 95 D HN 0.572 nan 8.370 nan 0.000 0.512 96 K N 1.594 122.080 120.400 0.142 0.000 2.504 96 K HA 0.013 4.333 4.320 0.000 0.000 0.195 96 K C 1.826 178.601 176.600 0.293 0.000 1.036 96 K CA 0.422 56.880 56.287 0.285 0.000 0.984 96 K CB 0.321 32.961 32.500 0.232 0.000 0.788 96 K HN 0.408 nan 8.250 nan 0.000 0.488 97 G N 0.958 109.840 108.800 0.137 0.000 2.535 97 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 97 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 97 G C 1.275 176.305 174.900 0.216 0.000 1.122 97 G CA 0.239 45.377 45.100 0.065 0.000 0.769 97 G HN 0.181 nan 8.290 nan 0.000 0.549 98 Q N 0.210 120.134 119.800 0.206 0.000 2.451 98 Q HA 0.254 4.594 4.340 0.000 0.000 0.206 98 Q C 1.459 177.562 176.000 0.172 0.000 0.947 98 Q CA 0.249 56.159 55.803 0.179 0.000 0.937 98 Q CB -0.117 28.679 28.738 0.096 0.000 1.025 98 Q HN 0.431 nan 8.270 nan 0.000 0.511 99 A N 2.786 125.730 122.820 0.206 0.000 2.511 99 A HA 0.261 4.581 4.320 0.000 0.000 0.242 99 A C -2.107 175.573 177.584 0.160 0.000 1.069 99 A CA -0.977 51.112 52.037 0.086 0.000 0.763 99 A CB -0.281 18.723 19.000 0.008 0.000 1.001 99 A HN -0.021 nan 8.150 nan 0.000 0.498 100 P HA 0.084 nan 4.420 nan 0.000 0.260 100 P C -0.363 176.977 177.300 0.066 0.000 1.185 100 P CA 1.122 64.234 63.100 0.021 0.000 0.763 100 P CB 0.137 31.816 31.700 -0.035 0.000 0.776 101 H N 1.649 120.724 119.070 0.010 0.000 2.948 101 H HA 0.602 5.158 4.556 0.000 0.000 0.315 101 H C -1.360 174.020 175.328 0.087 0.000 1.360 101 H CA -0.951 55.098 56.048 0.001 0.000 1.125 101 H CB 0.802 30.616 29.762 0.086 0.000 1.844 101 H HN 0.309 nan 8.280 nan 0.000 0.529 102 F N -0.325 119.592 119.950 -0.056 0.000 2.629 102 F HA 0.704 5.231 4.527 0.000 0.000 0.316 102 F C -1.743 174.030 175.800 -0.044 0.000 1.081 102 F CA -1.415 56.497 58.000 -0.147 0.000 0.954 102 F CB 1.394 40.264 39.000 -0.216 0.000 1.337 102 F HN 0.378 nan 8.300 nan 0.000 0.474 103 L N 2.206 123.503 121.223 0.123 0.000 2.307 103 L HA 0.646 4.986 4.340 0.000 0.000 0.282 103 L C 0.784 177.687 176.870 0.056 0.000 1.051 103 L CA -0.778 54.077 54.840 0.025 0.000 0.804 103 L CB 1.300 43.405 42.059 0.077 0.000 1.197 103 L HN 1.025 nan 8.230 nan 0.000 0.431 104 G N -0.015 108.745 108.800 -0.067 0.000 2.588 104 G HA2 0.083 4.043 3.960 0.000 0.000 0.278 104 G HA3 0.083 4.043 3.960 0.000 0.000 0.278 104 G C 0.769 175.754 174.900 0.142 0.000 1.307 104 G CA -0.309 44.818 45.100 0.046 0.000 1.016 104 G HN 0.740 nan 8.290 nan 0.000 0.503 105 H N -0.664 118.655 119.070 0.415 0.000 2.421 105 H HA -0.112 4.444 4.556 0.000 0.000 0.298 105 H C 2.594 178.017 175.328 0.158 0.000 1.087 105 H CA 1.921 58.122 56.048 0.255 0.000 1.330 105 H CB -0.378 29.509 29.762 0.209 0.000 1.388 105 H HN 0.527 nan 8.280 nan 0.000 0.526 106 T N -3.333 111.365 114.554 0.240 0.000 3.144 106 T HA 0.326 4.676 4.350 0.000 0.000 0.249 106 T C 1.647 176.403 174.700 0.092 0.000 1.089 106 T CA 0.570 62.755 62.100 0.142 0.000 0.989 106 T CB 0.158 69.091 68.868 0.110 0.000 0.992 106 T HN 0.506 nan 8.240 nan 0.000 0.540 107 G N 1.171 110.025 108.800 0.091 0.000 2.176 107 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 107 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 107 G C 0.166 175.073 174.900 0.012 0.000 0.979 107 G CA 0.003 45.135 45.100 0.052 0.000 0.641 107 G HN 1.447 nan 8.290 nan 0.000 0.530 108 V N -0.945 118.968 119.914 -0.002 0.000 2.686 108 V HA 0.714 4.834 4.120 0.000 0.000 0.295 108 V C -1.548 174.481 176.094 -0.108 0.000 1.055 108 V CA -1.798 60.473 62.300 -0.048 0.000 1.050 108 V CB 1.339 33.139 31.823 -0.037 0.000 0.984 108 V HN 0.222 nan 8.190 nan 0.000 0.482 109 P HA 0.495 nan 4.420 nan 0.000 0.286 109 P C -0.831 176.396 177.300 -0.121 0.000 1.269 109 P CA -0.187 62.831 63.100 -0.137 0.000 0.787 109 P CB 1.138 32.653 31.700 -0.308 0.000 0.920 110 I N 3.889 124.246 120.570 -0.354 0.000 2.410 110 I HA 0.198 4.368 4.170 0.000 0.000 0.286 110 I C 0.461 176.330 176.117 -0.414 0.000 1.009 110 I CA -1.290 59.685 61.300 -0.540 0.000 1.111 110 I CB 1.828 39.053 38.000 -1.292 0.000 1.262 110 I HN 0.190 nan 8.210 nan 0.000 0.443 111 L N 7.103 128.169 121.223 -0.261 0.000 2.513 111 L HA 0.096 4.436 4.340 0.000 0.000 0.272 111 L C 0.471 177.287 176.870 -0.090 0.000 1.187 111 L CA 0.665 55.269 54.840 -0.393 0.000 0.895 111 L CB 0.061 41.734 42.059 -0.643 0.000 1.147 111 L HN 0.520 nan 8.230 nan 0.000 0.483 112 E N 3.400 123.582 120.200 -0.030 0.000 2.398 112 E HA 0.389 4.739 4.350 0.000 0.000 0.263 112 E C 0.895 177.549 176.600 0.089 0.000 1.046 112 E CA 0.712 57.166 56.400 0.090 0.000 0.908 112 E CB 0.475 30.222 29.700 0.078 0.000 0.963 112 E HN 0.906 nan 8.360 nan 0.000 0.431 113 G N 1.244 110.097 108.800 0.088 0.000 2.195 113 G HA2 -0.255 3.705 3.960 0.000 0.000 0.224 113 G HA3 -0.255 3.705 3.960 0.000 0.000 0.224 113 G C 0.323 175.246 174.900 0.037 0.000 0.990 113 G CA -0.139 45.008 45.100 0.079 0.000 0.639 113 G HN 0.778 nan 8.290 nan 0.000 0.514 114 A N 0.051 122.783 122.820 -0.148 0.000 2.425 114 A HA 0.604 4.924 4.320 0.000 0.000 0.242 114 A C 0.916 178.362 177.584 -0.230 0.000 1.077 114 A CA 0.842 52.525 52.037 -0.590 0.000 0.781 114 A CB 0.080 18.556 19.000 -0.873 0.000 1.020 114 A HN 1.416 nan 8.150 nan 0.000 0.494 115 Y N -0.568 119.670 120.300 -0.104 0.000 2.517 115 Y HA 0.565 5.115 4.550 0.000 0.000 0.281 115 Y C 0.555 176.473 175.900 0.031 0.000 1.125 115 Y CA -0.305 57.790 58.100 -0.007 0.000 1.283 115 Y CB -0.414 38.053 38.460 0.012 0.000 1.042 115 Y HN 0.831 nan 8.280 nan 0.000 0.547 116 A N 0.084 122.891 122.820 -0.023 0.000 2.605 116 A HA 0.895 5.215 4.320 0.000 0.000 0.294 116 A C -1.434 176.126 177.584 -0.039 0.000 1.062 116 A CA -0.356 51.745 52.037 0.107 0.000 0.682 116 A CB 0.767 19.912 19.000 0.241 0.000 1.278 116 A HN 0.858 nan 8.150 nan 0.000 0.410 117 A N 0.208 123.048 122.820 0.033 0.000 2.604 117 A HA 0.763 5.083 4.320 0.000 0.000 0.295 117 A C -1.725 175.936 177.584 0.129 0.000 1.067 117 A CA -0.410 51.558 52.037 -0.115 0.000 0.683 117 A CB 0.766 19.676 19.000 -0.149 0.000 1.281 117 A HN 1.065 nan 8.150 nan 0.000 0.407 118 Y N 0.474 120.811 120.300 0.061 0.000 2.429 118 Y HA 0.496 5.047 4.550 0.000 0.000 0.342 118 Y C 0.334 176.248 175.900 0.024 0.000 1.004 118 Y CA -0.741 57.404 58.100 0.074 0.000 1.075 118 Y CB 2.167 40.619 38.460 -0.014 0.000 1.214 118 Y HN 0.662 nan 8.280 nan 0.000 0.455 119 E N 3.707 124.053 120.200 0.243 0.000 2.156 119 E HA 0.448 4.798 4.350 0.000 0.000 0.279 119 E C -1.464 175.114 176.600 -0.035 0.000 0.965 119 E CA -0.625 55.833 56.400 0.095 0.000 0.789 119 E CB 1.733 31.551 29.700 0.196 0.000 1.098 119 E HN 0.387 nan 8.360 nan 0.000 0.397 120 L N 2.066 123.139 121.223 -0.250 0.000 2.341 120 L HA 0.402 4.742 4.340 0.000 0.000 0.267 120 L C -0.207 176.474 176.870 -0.316 0.000 1.009 120 L CA -0.658 53.958 54.840 -0.372 0.000 0.819 120 L CB 1.892 43.503 42.059 -0.747 0.000 1.323 120 L HN 0.481 nan 8.230 nan 0.000 0.425 121 E N 1.729 121.846 120.200 -0.139 0.000 2.158 121 E HA 0.386 4.736 4.350 0.000 0.000 0.271 121 E C -1.186 175.456 176.600 0.070 0.000 0.911 121 E CA -1.011 55.378 56.400 -0.018 0.000 0.767 121 E CB 1.557 31.263 29.700 0.011 0.000 1.120 121 E HN 0.479 nan 8.360 nan 0.000 0.405 122 L N 5.613 126.945 121.223 0.181 0.000 2.534 122 L HA 0.043 4.383 4.340 0.000 0.000 0.271 122 L C 0.101 177.070 176.870 0.165 0.000 1.178 122 L CA 0.463 55.474 54.840 0.285 0.000 0.907 122 L CB 0.785 43.035 42.059 0.319 0.000 1.164 122 L HN 0.839 nan 8.230 nan 0.000 0.482 123 L N 4.195 125.514 121.223 0.161 0.000 2.262 123 L HA 0.403 4.744 4.340 0.000 0.000 0.197 123 L C 0.337 177.248 176.870 0.068 0.000 1.073 123 L CA 1.026 55.928 54.840 0.103 0.000 0.800 123 L CB 0.062 42.186 42.059 0.109 0.000 0.987 123 L HN 0.775 nan 8.230 nan 0.000 0.470 124 E N -1.579 118.662 120.200 0.068 0.000 2.413 124 E HA 0.579 4.929 4.350 0.000 0.000 0.277 124 E C -1.686 174.826 176.600 -0.147 0.000 0.958 124 E CA -0.794 55.577 56.400 -0.048 0.000 0.779 124 E CB 2.785 32.505 29.700 0.033 0.000 1.278 124 E HN -0.198 nan 8.360 nan 0.000 0.456 125 V N 1.909 121.573 119.914 -0.417 0.000 2.577 125 V HA 0.373 4.493 4.120 0.000 0.000 0.303 125 V C -0.990 174.663 176.094 -0.735 0.000 1.042 125 V CA -0.794 61.164 62.300 -0.570 0.000 0.872 125 V CB 1.641 33.064 31.823 -0.666 0.000 0.998 125 V HN 0.616 nan 8.190 nan 0.000 0.423 126 H N 1.684 120.509 119.070 -0.409 0.000 2.667 126 H HA 0.413 4.970 4.556 0.001 0.000 0.353 126 H C -0.560 174.318 175.328 -0.749 0.000 1.072 126 H CA -0.490 55.229 56.048 -0.549 0.000 1.214 126 H CB 2.453 31.849 29.762 -0.610 0.000 1.600 126 H HN 0.517 nan 8.280 nan 0.000 0.527 127 T N 4.364 118.605 114.554 -0.522 0.000 2.780 127 T HA 0.304 4.655 4.350 0.000 0.000 0.294 127 T C -0.099 174.303 174.700 -0.496 0.000 0.949 127 T CA -0.083 61.791 62.100 -0.375 0.000 1.074 127 T CB -0.274 68.492 68.868 -0.169 0.000 0.910 127 T HN 0.282 nan 8.240 nan 0.000 0.501 128 F N 2.427 122.432 119.950 0.091 0.000 2.610 128 F HA 0.509 5.036 4.527 0.001 0.000 0.355 128 F C 1.206 177.067 175.800 0.101 0.000 1.140 128 F CA -0.643 57.400 58.000 0.071 0.000 1.037 128 F CB 1.221 40.250 39.000 0.048 0.000 1.287 128 F HN 0.899 nan 8.300 nan 0.000 0.457 129 G N 3.182 112.118 108.800 0.227 0.000 2.611 129 G HA2 -0.419 3.542 3.960 0.000 0.000 0.301 129 G HA3 -0.419 3.542 3.960 0.000 0.000 0.301 129 G C 0.501 175.516 174.900 0.192 0.000 1.233 129 G CA 0.698 45.906 45.100 0.180 0.000 0.993 129 G HN 0.783 nan 8.290 nan 0.000 0.553 130 D N 0.564 121.120 120.400 0.259 0.000 2.319 130 D HA 0.351 4.992 4.640 0.000 0.000 0.230 130 D C 0.699 177.193 176.300 0.323 0.000 1.094 130 D CA 0.617 54.770 54.000 0.255 0.000 0.856 130 D CB -0.055 40.891 40.800 0.242 0.000 0.915 130 D HN 0.659 nan 8.370 nan 0.000 0.517 131 H N -0.800 118.420 119.070 0.250 0.000 2.895 131 H HA 0.512 5.068 4.556 0.000 0.000 0.373 131 H C -1.130 174.347 175.328 0.248 0.000 1.174 131 H CA -0.832 55.398 56.048 0.303 0.000 1.144 131 H CB 1.482 31.542 29.762 0.497 0.000 1.793 131 H HN -0.148 nan 8.280 nan 0.000 0.551 132 D N 1.471 122.083 120.400 0.352 0.000 2.217 132 D HA 0.184 4.824 4.640 0.000 0.000 0.243 132 D C -0.628 175.762 176.300 0.149 0.000 1.054 132 D CA -0.668 53.407 54.000 0.126 0.000 0.838 132 D CB 2.149 42.964 40.800 0.025 0.000 1.162 132 D HN 0.187 nan 8.370 nan 0.000 0.472 133 L N 3.213 124.471 121.223 0.058 0.000 2.278 133 L HA 0.377 4.718 4.340 0.000 0.000 0.287 133 L C -1.204 175.647 176.870 -0.032 0.000 1.072 133 L CA -0.135 54.816 54.840 0.185 0.000 0.819 133 L CB -0.119 42.162 42.059 0.371 0.000 1.176 133 L HN 0.173 nan 8.230 nan 0.000 0.435 134 F N 5.181 125.169 119.950 0.064 0.000 2.371 134 F HA 0.388 4.915 4.527 0.000 0.000 0.363 134 F C 0.112 175.999 175.800 0.144 0.000 1.122 134 F CA -0.605 57.406 58.000 0.018 0.000 1.129 134 F CB 1.233 40.126 39.000 -0.179 0.000 1.173 134 F HN 0.115 nan 8.300 nan 0.000 0.489 135 V N 3.785 123.871 119.914 0.286 0.000 2.364 135 V HA 0.582 4.702 4.120 0.000 0.000 0.272 135 V C 0.495 176.797 176.094 0.347 0.000 1.036 135 V CA -0.561 61.912 62.300 0.289 0.000 0.880 135 V CB 0.847 32.801 31.823 0.219 0.000 0.991 135 V HN 0.856 nan 8.190 nan 0.000 0.460 136 G N 4.020 113.068 108.800 0.413 0.000 2.432 136 G HA2 0.635 4.595 3.960 0.000 0.000 0.331 136 G HA3 0.635 4.595 3.960 0.000 0.000 0.331 136 G C -0.767 174.231 174.900 0.164 0.000 1.170 136 G CA -0.874 44.407 45.100 0.302 0.000 0.943 136 G HN 0.643 nan 8.290 nan 0.000 0.483 137 R N 1.485 122.028 120.500 0.071 0.000 2.265 137 R HA 0.446 4.786 4.340 0.000 0.000 0.319 137 R C -0.495 175.786 176.300 -0.033 0.000 1.006 137 R CA -0.534 55.584 56.100 0.030 0.000 0.880 137 R CB 1.232 31.549 30.300 0.028 0.000 1.077 137 R HN 0.272 nan 8.270 nan 0.000 0.454 138 V N 6.624 126.492 119.914 -0.077 0.000 2.446 138 V HA -0.012 4.108 4.120 0.000 0.000 0.276 138 V C 1.171 177.214 176.094 -0.084 0.000 1.030 138 V CA 0.153 62.360 62.300 -0.154 0.000 1.033 138 V CB 1.064 32.661 31.823 -0.376 0.000 0.993 138 V HN 0.811 nan 8.190 nan 0.000 0.477 139 V N 1.854 121.746 119.914 -0.038 0.000 3.645 139 V HA 0.769 4.889 4.120 0.000 0.000 0.275 139 V C 0.574 176.685 176.094 0.030 0.000 1.356 139 V CA 0.619 62.917 62.300 -0.003 0.000 1.051 139 V CB 0.151 31.982 31.823 0.013 0.000 0.828 139 V HN 0.897 nan 8.190 nan 0.000 0.441 140 A N -0.238 122.624 122.820 0.069 0.000 2.574 140 A HA 0.821 5.142 4.320 0.000 0.000 0.297 140 A C -1.256 176.429 177.584 0.169 0.000 1.062 140 A CA -0.408 51.696 52.037 0.111 0.000 0.686 140 A CB 2.168 21.311 19.000 0.239 0.000 1.285 140 A HN 0.463 nan 8.150 nan 0.000 0.403 141 V N 0.444 120.407 119.914 0.081 0.000 2.656 141 V HA 0.627 4.747 4.120 0.000 0.000 0.307 141 V C -1.291 174.797 176.094 -0.010 0.000 1.051 141 V CA -0.377 62.038 62.300 0.191 0.000 0.893 141 V CB 1.615 33.542 31.823 0.173 0.000 0.999 141 V HN 0.878 nan 8.190 nan 0.000 0.426 142 W N 2.014 123.420 121.300 0.177 0.000 2.632 142 W HA 0.746 5.406 4.660 0.000 0.000 0.328 142 W C -0.053 176.533 176.519 0.110 0.000 1.044 142 W CA -0.340 57.090 57.345 0.141 0.000 1.225 142 W CB 1.599 31.157 29.460 0.164 0.000 1.396 142 W HN 0.486 nan 8.180 nan 0.000 0.499 143 E N 1.428 121.794 120.200 0.277 0.000 2.308 143 E HA 0.201 4.551 4.350 0.000 0.000 0.275 143 E C -1.366 175.339 176.600 0.176 0.000 0.890 143 E CA -1.252 55.269 56.400 0.202 0.000 0.754 143 E CB 2.512 32.293 29.700 0.135 0.000 1.207 143 E HN 0.164 nan 8.360 nan 0.000 0.426 144 E N 2.318 122.618 120.200 0.166 0.000 1.998 144 E HA 0.094 4.444 4.350 0.000 0.000 0.257 144 E C -0.068 176.590 176.600 0.096 0.000 1.038 144 E CA 0.003 56.479 56.400 0.127 0.000 0.869 144 E CB 0.248 30.026 29.700 0.130 0.000 1.135 144 E HN 0.425 nan 8.360 nan 0.000 0.430 145 E N 2.031 122.273 120.200 0.071 0.000 2.149 145 E HA -0.266 4.085 4.350 0.000 0.000 0.215 145 E C 1.674 178.296 176.600 0.036 0.000 1.055 145 E CA 1.874 58.303 56.400 0.047 0.000 0.870 145 E CB -0.366 29.354 29.700 0.033 0.000 0.764 145 E HN 0.616 nan 8.360 nan 0.000 0.463 146 G N -0.558 108.263 108.800 0.034 0.000 2.708 146 G HA2 -0.070 3.890 3.960 0.000 0.000 0.210 146 G HA3 -0.070 3.890 3.960 0.000 0.000 0.210 146 G C 0.938 175.852 174.900 0.023 0.000 1.141 146 G CA 0.364 45.478 45.100 0.024 0.000 0.788 146 G HN 0.174 nan 8.290 nan 0.000 0.531 147 L N -0.569 120.675 121.223 0.036 0.000 2.966 147 L HA 0.453 4.793 4.340 0.000 0.000 0.262 147 L C 0.101 176.951 176.870 -0.032 0.000 1.165 147 L CA -0.065 54.788 54.840 0.021 0.000 0.978 147 L CB 0.353 42.466 42.059 0.089 0.000 1.337 147 L HN 0.022 nan 8.230 nan 0.000 0.563 148 L N -0.110 121.108 121.223 -0.008 0.000 2.333 148 L HA 0.427 4.767 4.340 0.000 0.000 0.269 148 L C -0.490 176.364 176.870 -0.026 0.000 1.010 148 L CA -0.973 53.849 54.840 -0.031 0.000 0.818 148 L CB 1.865 43.937 42.059 0.022 0.000 1.306 148 L HN 0.000 nan 8.230 nan 0.000 0.430 149 D N -0.334 120.044 120.400 -0.037 0.000 2.478 149 D HA -0.005 4.635 4.640 0.000 0.000 0.269 149 D C 0.667 176.961 176.300 -0.010 0.000 1.232 149 D CA -0.411 53.574 54.000 -0.025 0.000 1.059 149 D CB 0.633 41.414 40.800 -0.032 0.000 1.104 149 D HN 0.625 nan 8.370 nan 0.000 0.566 150 E N -0.907 119.289 120.200 -0.008 0.000 2.267 150 E HA -0.185 4.165 4.350 0.000 0.000 0.197 150 E C 0.742 177.344 176.600 0.004 0.000 0.998 150 E CA 0.958 57.358 56.400 -0.001 0.000 0.830 150 E CB 0.084 29.782 29.700 -0.003 0.000 0.751 150 E HN 0.326 nan 8.360 nan 0.000 0.491 151 K N -1.223 119.179 120.400 0.003 0.000 2.440 151 K HA 0.174 4.494 4.320 0.000 0.000 0.206 151 K C 0.417 177.028 176.600 0.017 0.000 1.025 151 K CA 0.388 56.681 56.287 0.010 0.000 1.135 151 K CB 1.214 33.719 32.500 0.008 0.000 0.856 151 K HN 0.186 nan 8.250 nan 0.000 0.502 152 G N 2.153 110.965 108.800 0.019 0.000 2.143 152 G HA2 -0.300 3.661 3.960 0.000 0.000 0.248 152 G HA3 -0.300 3.661 3.960 0.000 0.000 0.248 152 G C -0.271 174.639 174.900 0.017 0.000 0.991 152 G CA -0.103 45.018 45.100 0.035 0.000 0.689 152 G HN 0.283 nan 8.290 nan 0.000 0.522 153 R N 0.803 121.292 120.500 -0.019 0.000 2.540 153 R HA 0.507 4.847 4.340 0.000 0.000 0.287 153 R C -2.296 173.916 176.300 -0.145 0.000 0.980 153 R CA -1.945 54.118 56.100 -0.061 0.000 0.966 153 R CB 1.434 31.705 30.300 -0.048 0.000 1.106 153 R HN 0.127 nan 8.270 nan 0.000 0.480 154 P HA -0.037 nan 4.420 nan 0.000 0.266 154 P C -0.735 176.397 177.300 -0.280 0.000 1.195 154 P CA 0.167 62.919 63.100 -0.579 0.000 0.768 154 P CB 0.674 31.735 31.700 -1.065 0.000 0.838 155 K N 3.316 123.587 120.400 -0.215 0.000 2.286 155 K HA 0.100 4.420 4.320 0.000 0.000 0.256 155 K C -1.996 174.562 176.600 -0.069 0.000 0.999 155 K CA -1.217 55.009 56.287 -0.102 0.000 0.908 155 K CB -0.912 31.551 32.500 -0.062 0.000 0.981 155 K HN 0.368 nan 8.250 nan 0.000 0.500 156 P HA -0.130 nan 4.420 nan 0.000 0.257 156 P C 0.256 177.570 177.300 0.024 0.000 1.162 156 P CA 1.267 64.360 63.100 -0.012 0.000 0.762 156 P CB 0.119 31.810 31.700 -0.016 0.000 0.753 157 G N 2.603 111.422 108.800 0.031 0.000 2.168 157 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 157 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 157 G C 0.601 175.608 174.900 0.178 0.000 0.997 157 G CA 0.309 45.444 45.100 0.059 0.000 0.708 157 G HN 0.552 nan 8.290 nan 0.000 0.520 158 L N 0.500 121.816 121.223 0.155 0.000 2.249 158 L HA 0.738 5.078 4.340 0.000 0.000 0.207 158 L C 2.114 179.173 176.870 0.315 0.000 1.090 158 L CA 1.647 56.633 54.840 0.242 0.000 0.802 158 L CB -0.487 41.573 42.059 0.001 0.000 0.947 158 L HN 0.723 nan 8.230 nan 0.000 0.453 159 A N 0.252 123.179 122.820 0.178 0.000 2.531 159 A HA 0.249 4.569 4.320 0.000 0.000 0.236 159 A C -0.240 177.561 177.584 0.361 0.000 1.062 159 A CA -0.135 52.080 52.037 0.296 0.000 0.760 159 A CB -0.349 18.764 19.000 0.188 0.000 0.995 159 A HN 0.298 nan 8.150 nan 0.000 0.501 160 L N 3.128 124.597 121.223 0.411 0.000 2.290 160 L HA 0.558 4.898 4.340 0.000 0.000 0.284 160 L C -0.563 176.491 176.870 0.306 0.000 1.078 160 L CA 0.241 55.311 54.840 0.383 0.000 0.815 160 L CB 0.373 42.657 42.059 0.374 0.000 1.162 160 L HN 0.578 nan 8.230 nan 0.000 0.435 161 L N 5.507 126.876 121.223 0.244 0.000 2.334 161 L HA 0.421 4.762 4.340 0.000 0.000 0.276 161 L C -1.312 175.625 176.870 0.112 0.000 1.014 161 L CA -0.862 54.031 54.840 0.088 0.000 0.815 161 L CB 1.675 43.659 42.059 -0.125 0.000 1.268 161 L HN 0.545 nan 8.230 nan 0.000 0.428 162 Y N 1.176 121.391 120.300 -0.143 0.000 2.341 162 Y HA 0.314 4.864 4.550 0.000 0.000 0.338 162 Y C -0.294 175.503 175.900 -0.171 0.000 0.965 162 Y CA -0.723 57.237 58.100 -0.233 0.000 1.108 162 Y CB 1.121 39.495 38.460 -0.143 0.000 1.180 162 Y HN 0.406 nan 8.280 nan 0.000 0.458 163 Y N 3.242 123.241 120.300 -0.502 0.000 2.462 163 Y HA 0.425 4.975 4.550 0.000 0.000 0.261 163 Y C 1.256 176.655 175.900 -0.835 0.000 1.146 163 Y CA 0.405 58.260 58.100 -0.409 0.000 1.283 163 Y CB 0.327 38.575 38.460 -0.353 0.000 1.090 163 Y HN 0.837 nan 8.280 nan 0.000 0.526 164 G N 0.585 108.525 108.800 -1.433 0.000 2.629 164 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 164 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 164 G C -0.339 174.005 174.900 -0.928 0.000 1.232 164 G CA -0.704 43.584 45.100 -1.352 0.000 0.803 164 G HN 0.132 nan 8.290 nan 0.000 0.638 165 K N -0.656 119.492 120.400 -0.420 0.000 3.156 165 K HA -0.149 4.171 4.320 0.000 0.000 0.266 165 K C 1.507 178.094 176.600 -0.023 0.000 0.966 165 K CA 1.773 57.976 56.287 -0.141 0.000 0.719 165 K CB -1.513 30.844 32.500 -0.238 0.000 1.333 165 K HN 2.735 nan 8.250 nan 0.000 0.468 166 G N -0.329 108.596 108.800 0.208 0.000 2.153 166 G HA2 -0.305 3.655 3.960 0.000 0.000 0.252 166 G HA3 -0.305 3.655 3.960 0.000 0.000 0.252 166 G C -0.157 174.839 174.900 0.161 0.000 0.994 166 G CA 0.376 45.672 45.100 0.327 0.000 0.698 166 G HN 0.326 nan 8.290 nan 0.000 0.521 167 L N 0.463 121.633 121.223 -0.088 0.000 2.296 167 L HA 0.853 5.193 4.340 0.000 0.000 0.286 167 L C -0.423 176.439 176.870 -0.013 0.000 1.023 167 L CA -1.596 53.235 54.840 -0.015 0.000 0.812 167 L CB 0.842 42.824 42.059 -0.127 0.000 1.223 167 L HN 0.121 nan 8.230 nan 0.000 0.421 168 Y N 2.940 123.407 120.300 0.277 0.000 2.630 168 Y HA 0.915 5.465 4.550 0.000 0.000 0.337 168 Y C 0.675 176.777 175.900 0.337 0.000 1.051 168 Y CA -0.266 58.032 58.100 0.330 0.000 1.121 168 Y CB 2.110 40.731 38.460 0.268 0.000 1.299 168 Y HN 0.673 nan 8.280 nan 0.000 0.498 169 G N 0.072 109.118 108.800 0.410 0.000 2.731 169 G HA2 0.756 4.716 3.960 0.000 0.000 0.309 169 G HA3 0.756 4.716 3.960 0.000 0.000 0.309 169 G C -1.742 173.238 174.900 0.133 0.000 1.273 169 G CA -1.215 44.066 45.100 0.302 0.000 0.798 169 G HN 0.723 nan 8.290 nan 0.000 0.509 170 R N -1.120 119.399 120.500 0.031 0.000 2.716 170 R HA 0.634 4.974 4.340 0.000 0.000 0.271 170 R C -3.257 173.034 176.300 -0.015 0.000 1.028 170 R CA -1.430 54.650 56.100 -0.032 0.000 0.883 170 R CB 1.098 31.199 30.300 -0.331 0.000 1.250 170 R HN 0.373 nan 8.270 nan 0.000 0.465 171 P HA 0.234 nan 4.420 nan 0.000 0.276 171 P C -0.765 176.541 177.300 0.010 0.000 1.244 171 P CA -0.459 62.657 63.100 0.026 0.000 0.801 171 P CB 0.936 32.660 31.700 0.039 0.000 1.006 172 A N 1.402 124.244 122.820 0.036 0.000 2.366 172 A HA 0.074 4.395 4.320 0.000 0.000 0.249 172 A C 1.180 178.781 177.584 0.029 0.000 1.084 172 A CA -0.122 51.936 52.037 0.034 0.000 0.794 172 A CB -0.099 18.945 19.000 0.073 0.000 1.034 172 A HN 0.640 nan 8.150 nan 0.000 0.491 173 E N 0.014 120.223 120.200 0.015 0.000 2.274 173 E HA -0.089 4.261 4.350 0.000 0.000 0.194 173 E C 0.426 177.011 176.600 -0.026 0.000 0.996 173 E CA 0.447 56.848 56.400 0.001 0.000 0.840 173 E CB 0.171 29.872 29.700 0.001 0.000 0.772 173 E HN 0.776 nan 8.360 nan 0.000 0.491 174 E N 1.546 121.729 120.200 -0.028 0.000 2.331 174 E HA 0.070 4.421 4.350 0.000 0.000 0.272 174 E C -0.569 175.930 176.600 -0.169 0.000 1.036 174 E CA -0.152 56.161 56.400 -0.143 0.000 0.864 174 E CB 0.812 30.414 29.700 -0.164 0.000 1.035 174 E HN -0.046 nan 8.360 nan 0.000 0.408 175 T N 0.383 114.721 114.554 -0.360 0.000 2.916 175 T HA 0.633 4.983 4.350 0.000 0.000 0.292 175 T C -0.660 173.704 174.700 -0.561 0.000 1.055 175 T CA -0.796 61.173 62.100 -0.218 0.000 1.009 175 T CB 0.722 69.544 68.868 -0.077 0.000 1.118 175 T HN 0.292 nan 8.240 nan 0.000 0.497 176 F N -0.105 119.849 119.950 0.006 0.000 2.565 176 F HA 0.709 5.236 4.527 0.000 0.000 0.313 176 F C 0.084 175.887 175.800 0.006 0.000 1.091 176 F CA -1.270 56.734 58.000 0.006 0.000 0.915 176 F CB 2.348 41.352 39.000 0.007 0.000 1.208 176 F HN 0.903 nan 8.300 nan 0.000 0.453 177 A N 3.257 126.170 122.820 0.154 0.000 2.664 177 A HA 0.723 5.043 4.320 0.000 0.000 0.338 177 A C -2.069 175.568 177.584 0.088 0.000 1.280 177 A CA -1.273 50.820 52.037 0.093 0.000 0.809 177 A CB -0.724 18.302 19.000 0.045 0.000 1.114 177 A HN 0.661 nan 8.150 nan 0.000 0.479 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.137 63.100 0.061 0.000 0.800 178 P CB 0.000 31.727 31.700 0.046 0.000 0.726