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 2ian_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFRI LKIGQSMTLQ cTQDMNHNYM YWYRQDPGMG LKLIYYSVGA DATA SEQUENCE GITDKGEVPN GYNVSRSTTE DFPLRLELAA PSQTSVYFcA STYHGTGYFG DATA SEQUENCE EGSWLTVVED LNKVFPPEVA VFEPSEAEIS HTQKATLVcL ATGFFPDHVE DATA SEQUENCE LSWWVNGKEV HSGVCTDPQP LKEQPALNDS RYALSSRLRV SATFWQNPRN DATA SEQUENCE HFRcQVQFYG LSENDEWTQD RAKPVTQIVS AEAWGRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 3 G C 0.000 174.878 174.900 -0.036 0.000 0.946 3 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 4 V N 0.966 120.913 119.914 0.056 0.000 2.439 4 V HA 0.661 4.778 4.120 -0.005 0.000 0.282 4 V C 0.574 176.702 176.094 0.056 0.000 1.039 4 V CA 0.156 62.479 62.300 0.038 0.000 0.913 4 V CB 1.108 32.975 31.823 0.073 0.000 0.983 4 V HN 1.128 nan 8.190 nan 0.000 0.460 5 T N 3.633 118.205 114.554 0.029 0.000 2.824 5 T HA 0.686 5.033 4.350 -0.005 0.000 0.282 5 T C -0.749 173.976 174.700 0.042 0.000 0.993 5 T CA -0.718 61.407 62.100 0.042 0.000 0.967 5 T CB 1.588 70.475 68.868 0.032 0.000 0.960 5 T HN 0.857 nan 8.240 nan 0.000 0.441 6 Q N 2.080 121.915 119.800 0.058 0.000 2.375 6 Q HA 0.705 5.042 4.340 -0.005 0.000 0.271 6 Q C -0.790 175.249 176.000 0.064 0.000 1.074 6 Q CA -1.036 54.818 55.803 0.084 0.000 0.808 6 Q CB 2.016 30.828 28.738 0.124 0.000 1.327 6 Q HN 0.759 nan 8.270 nan 0.000 0.441 7 T N -2.000 112.595 114.554 0.068 0.000 2.940 7 T HA 0.626 4.973 4.350 -0.005 0.000 0.288 7 T C -2.613 172.086 174.700 -0.002 0.000 1.045 7 T CA -2.074 60.039 62.100 0.021 0.000 1.018 7 T CB 0.931 69.812 68.868 0.021 0.000 1.151 7 T HN 0.566 nan 8.240 nan 0.000 0.529 8 P HA -0.169 nan 4.420 nan 0.000 0.237 8 P C 0.302 177.517 177.300 -0.141 0.000 1.041 8 P CA 0.631 63.688 63.100 -0.072 0.000 0.772 8 P CB 0.186 31.847 31.700 -0.065 0.000 0.616 9 K N 2.077 122.338 120.400 -0.231 0.000 2.097 9 K HA -0.041 4.276 4.320 -0.005 0.000 0.205 9 K C 0.377 176.452 176.600 -0.876 0.000 1.050 9 K CA 1.216 57.208 56.287 -0.491 0.000 0.938 9 K CB 0.071 32.220 32.500 -0.586 0.000 0.718 9 K HN 0.320 nan 8.250 nan 0.000 0.442 10 F N -0.632 119.149 119.950 -0.283 0.000 2.578 10 F HA 0.466 4.990 4.527 -0.005 0.000 0.311 10 F C -0.529 175.166 175.800 -0.175 0.000 1.094 10 F CA -1.075 56.703 58.000 -0.370 0.000 0.923 10 F CB 2.117 40.733 39.000 -0.639 0.000 1.230 10 F HN -0.264 nan 8.300 nan 0.000 0.450 11 R N 2.229 122.798 120.500 0.115 0.000 2.566 11 R HA 0.699 5.036 4.340 -0.005 0.000 0.271 11 R C -2.239 174.186 176.300 0.207 0.000 1.071 11 R CA -0.444 55.731 56.100 0.126 0.000 0.915 11 R CB 1.403 31.731 30.300 0.047 0.000 1.228 11 R HN 0.687 nan 8.270 nan 0.000 0.449 12 I N 5.247 125.915 120.570 0.164 0.000 2.339 12 I HA 0.383 4.550 4.170 -0.005 0.000 0.290 12 I C -0.475 175.709 176.117 0.112 0.000 0.994 12 I CA -0.554 60.834 61.300 0.147 0.000 1.191 12 I CB 1.358 39.426 38.000 0.114 0.000 1.343 12 I HN 0.376 nan 8.210 nan 0.000 0.458 13 L N 6.552 127.842 121.223 0.112 0.000 2.346 13 L HA 0.486 4.823 4.340 -0.005 0.000 0.276 13 L C 0.103 177.032 176.870 0.097 0.000 1.006 13 L CA -0.797 54.093 54.840 0.085 0.000 0.817 13 L CB 1.970 44.065 42.059 0.060 0.000 1.272 13 L HN 0.553 nan 8.230 nan 0.000 0.421 14 K N 2.284 122.734 120.400 0.083 0.000 2.107 14 K HA 0.419 4.736 4.320 -0.005 0.000 0.251 14 K C -0.298 176.340 176.600 0.064 0.000 1.012 14 K CA -0.636 55.702 56.287 0.083 0.000 0.920 14 K CB 0.940 33.484 32.500 0.074 0.000 1.033 14 K HN 0.447 nan 8.250 nan 0.000 0.478 15 I N 1.589 122.195 120.570 0.061 0.000 2.710 15 I HA -0.085 4.082 4.170 -0.005 0.000 0.286 15 I C 1.419 177.553 176.117 0.028 0.000 1.181 15 I CA 1.440 62.766 61.300 0.044 0.000 1.430 15 I CB 0.529 38.554 38.000 0.043 0.000 1.367 15 I HN 1.061 nan 8.210 nan 0.000 0.577 16 G N 3.812 112.620 108.800 0.014 0.000 2.241 16 G HA2 -0.291 3.666 3.960 -0.005 0.000 0.244 16 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.244 16 G C 0.303 175.203 174.900 -0.001 0.000 0.998 16 G CA -0.085 45.018 45.100 0.003 0.000 0.621 16 G HN 0.570 nan 8.290 nan 0.000 0.519 17 Q N 1.158 120.962 119.800 0.006 0.000 2.492 17 Q HA 0.600 4.937 4.340 -0.005 0.000 0.238 17 Q C 0.939 176.930 176.000 -0.016 0.000 1.045 17 Q CA 0.737 56.541 55.803 0.002 0.000 0.934 17 Q CB 0.830 29.576 28.738 0.015 0.000 1.276 17 Q HN 0.825 nan 8.270 nan 0.000 0.521 18 S N 1.831 117.517 115.700 -0.023 0.000 2.739 18 S HA 0.857 5.324 4.470 -0.005 0.000 0.306 18 S C -0.612 173.960 174.600 -0.048 0.000 1.115 18 S CA -0.807 57.368 58.200 -0.042 0.000 0.985 18 S CB 1.297 64.472 63.200 -0.042 0.000 1.133 18 S HN 0.746 nan 8.310 nan 0.000 0.541 19 M N 0.592 120.148 119.600 -0.073 0.000 2.755 19 M HA 0.357 4.834 4.480 -0.005 0.000 0.276 19 M C -2.148 174.076 176.300 -0.126 0.000 1.129 19 M CA -0.188 55.059 55.300 -0.089 0.000 0.832 19 M CB 1.640 34.180 32.600 -0.100 0.000 1.700 19 M HN 0.818 nan 8.290 nan 0.000 0.518 20 T N 3.548 118.028 114.554 -0.123 0.000 2.879 20 T HA 0.636 4.983 4.350 -0.005 0.000 0.290 20 T C -1.177 173.431 174.700 -0.153 0.000 0.993 20 T CA -0.505 61.507 62.100 -0.146 0.000 0.975 20 T CB 1.357 70.169 68.868 -0.094 0.000 0.981 20 T HN 0.463 nan 8.240 nan 0.000 0.439 21 L N 3.869 124.950 121.223 -0.238 0.000 2.265 21 L HA 0.421 4.758 4.340 -0.005 0.000 0.289 21 L C 0.446 177.343 176.870 0.045 0.000 1.033 21 L CA -0.608 54.132 54.840 -0.167 0.000 0.814 21 L CB 1.045 42.839 42.059 -0.442 0.000 1.203 21 L HN 0.409 nan 8.230 nan 0.000 0.423 22 Q N 1.718 121.583 119.800 0.109 0.000 2.306 22 Q HA 0.384 4.721 4.340 -0.005 0.000 0.241 22 Q C -0.595 175.551 176.000 0.243 0.000 0.948 22 Q CA -0.134 55.762 55.803 0.156 0.000 0.886 22 Q CB 2.007 30.792 28.738 0.079 0.000 1.227 22 Q HN 0.700 nan 8.270 nan 0.000 0.457 23 c N 1.733 120.444 118.600 0.186 0.000 2.607 23 c HA 0.728 5.295 4.570 -0.005 0.000 0.350 23 c C -0.888 173.229 174.090 0.044 0.000 1.101 23 c CA -0.046 56.323 56.329 0.066 0.000 1.282 23 c CB 0.925 43.347 42.510 -0.146 0.000 1.825 23 c HN 0.850 nan 8.230 nan 0.000 0.460 24 T N 5.063 119.624 114.554 0.012 0.000 2.896 24 T HA 0.730 5.077 4.350 -0.005 0.000 0.297 24 T C -1.499 173.179 174.700 -0.038 0.000 1.108 24 T CA -0.447 61.651 62.100 -0.004 0.000 1.004 24 T CB 1.783 70.651 68.868 -0.001 0.000 1.159 24 T HN 0.869 nan 8.240 nan 0.000 0.499 25 Q N 2.101 121.858 119.800 -0.071 0.000 2.313 25 Q HA 0.224 4.561 4.340 -0.005 0.000 0.260 25 Q C -1.503 174.398 176.000 -0.166 0.000 0.972 25 Q CA -0.533 55.193 55.803 -0.129 0.000 0.886 25 Q CB 1.830 30.483 28.738 -0.143 0.000 1.373 25 Q HN 0.783 nan 8.270 nan 0.000 0.416 26 D N 3.448 123.738 120.400 -0.184 0.000 2.342 26 D HA 0.119 4.756 4.640 -0.005 0.000 0.221 26 D C 0.893 177.048 176.300 -0.241 0.000 1.101 26 D CA 0.089 53.986 54.000 -0.173 0.000 0.837 26 D CB 0.097 40.825 40.800 -0.120 0.000 0.938 26 D HN 0.559 nan 8.370 nan 0.000 0.508 27 M N -0.536 118.831 119.600 -0.388 0.000 2.561 27 M HA 0.146 4.623 4.480 -0.005 0.000 0.238 27 M C -0.100 175.926 176.300 -0.457 0.000 1.131 27 M CA 0.024 55.006 55.300 -0.531 0.000 1.046 27 M CB -0.435 31.567 32.600 -0.996 0.000 1.532 27 M HN -0.109 nan 8.290 nan 0.000 0.497 28 N N -0.181 118.314 118.700 -0.343 0.000 2.800 28 N HA -0.178 4.559 4.740 -0.005 0.000 0.250 28 N C -0.652 174.705 175.510 -0.254 0.000 1.078 28 N CA 0.333 53.227 53.050 -0.259 0.000 0.804 28 N CB -1.375 36.996 38.487 -0.193 0.000 1.135 28 N HN 0.593 nan 8.380 nan 0.000 0.565 29 H N -0.526 118.385 119.070 -0.264 0.000 2.848 29 H HA 0.075 4.628 4.556 -0.005 0.000 0.341 29 H C 1.152 176.254 175.328 -0.378 0.000 1.060 29 H CA -0.439 55.428 56.048 -0.303 0.000 1.444 29 H CB 0.741 30.414 29.762 -0.148 0.000 1.446 29 H HN 0.181 nan 8.280 nan 0.000 0.583 30 N N 1.236 119.660 118.700 -0.459 0.000 2.415 30 N HA -0.048 4.689 4.740 -0.005 0.000 0.176 30 N C -0.927 174.517 175.510 -0.109 0.000 1.042 30 N CA 0.427 53.246 53.050 -0.385 0.000 0.902 30 N CB 0.466 38.598 38.487 -0.592 0.000 0.986 30 N HN 0.405 nan 8.380 nan 0.000 0.447 31 Y N 0.296 120.559 120.300 -0.061 0.000 2.330 31 Y HA 0.558 5.105 4.550 -0.005 0.000 0.336 31 Y C 0.047 175.712 175.900 -0.392 0.000 1.036 31 Y CA -0.855 57.117 58.100 -0.213 0.000 1.125 31 Y CB 0.701 39.154 38.460 -0.012 0.000 1.194 31 Y HN -0.196 nan 8.280 nan 0.000 0.469 32 M N 3.634 122.857 119.600 -0.628 0.000 2.501 32 M HA 0.553 5.030 4.480 -0.005 0.000 0.293 32 M C -1.796 174.043 176.300 -0.770 0.000 1.192 32 M CA -0.757 54.176 55.300 -0.612 0.000 0.886 32 M CB 2.933 35.254 32.600 -0.464 0.000 1.710 32 M HN 0.517 nan 8.290 nan 0.000 0.457 33 Y N -0.823 119.541 120.300 0.108 0.000 2.524 33 Y HA 0.521 5.068 4.550 -0.005 0.000 0.347 33 Y C -1.458 174.439 175.900 -0.005 0.000 1.005 33 Y CA -1.128 57.063 58.100 0.152 0.000 1.025 33 Y CB 1.162 39.534 38.460 -0.146 0.000 1.275 33 Y HN 0.630 nan 8.280 nan 0.000 0.460 34 W N 2.050 123.488 121.300 0.229 0.000 2.478 34 W HA 0.625 5.282 4.660 -0.005 0.000 0.318 34 W C -1.131 175.309 176.519 -0.131 0.000 1.062 34 W CA -0.522 56.859 57.345 0.061 0.000 1.210 34 W CB 1.034 30.467 29.460 -0.046 0.000 1.325 34 W HN 0.433 nan 8.180 nan 0.000 0.496 35 Y N 2.133 122.768 120.300 0.560 0.000 2.528 35 Y HA 0.594 5.142 4.550 -0.004 0.000 0.335 35 Y C 0.464 176.514 175.900 0.250 0.000 1.093 35 Y CA -1.300 57.018 58.100 0.362 0.000 1.134 35 Y CB 1.687 40.359 38.460 0.354 0.000 1.253 35 Y HN 0.336 nan 8.280 nan 0.000 0.478 36 R N 0.976 121.609 120.500 0.223 0.000 2.888 36 R HA 0.713 5.051 4.340 -0.005 0.000 0.266 36 R C -1.693 174.597 176.300 -0.017 0.000 1.020 36 R CA -1.145 54.898 56.100 -0.095 0.000 0.963 36 R CB 2.235 32.291 30.300 -0.406 0.000 1.197 36 R HN 0.704 nan 8.270 nan 0.000 0.481 37 Q N 1.345 121.076 119.800 -0.115 0.000 2.268 37 Q HA 0.269 4.606 4.340 -0.005 0.000 0.266 37 Q C -1.713 174.236 176.000 -0.085 0.000 1.006 37 Q CA -0.760 55.011 55.803 -0.054 0.000 0.824 37 Q CB 2.338 31.082 28.738 0.011 0.000 1.306 37 Q HN 0.659 nan 8.270 nan 0.000 0.424 38 D N 4.719 125.095 120.400 -0.040 0.000 2.193 38 D HA 0.348 4.985 4.640 -0.005 0.000 0.249 38 D C -2.331 173.982 176.300 0.021 0.000 1.034 38 D CA -1.402 52.594 54.000 -0.007 0.000 0.902 38 D CB 1.175 41.981 40.800 0.011 0.000 1.182 38 D HN 0.363 nan 8.370 nan 0.000 0.436 39 P HA 0.037 nan 4.420 nan 0.000 0.260 39 P C 0.609 177.947 177.300 0.063 0.000 1.172 39 P CA 0.218 63.369 63.100 0.085 0.000 0.760 39 P CB 0.149 31.924 31.700 0.124 0.000 0.773 40 G N 2.770 111.603 108.800 0.056 0.000 2.390 40 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.299 40 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.299 40 G C 0.086 174.992 174.900 0.011 0.000 1.002 40 G CA 0.127 45.246 45.100 0.033 0.000 0.979 40 G HN 0.446 nan 8.290 nan 0.000 0.513 41 M N -1.212 118.386 119.600 -0.003 0.000 2.828 41 M HA 0.651 5.128 4.480 -0.005 0.000 0.284 41 M C 1.048 177.322 176.300 -0.043 0.000 1.166 41 M CA 0.007 55.297 55.300 -0.015 0.000 0.770 41 M CB 0.834 33.433 32.600 -0.002 0.000 1.741 41 M HN 0.339 nan 8.290 nan 0.000 0.443 42 G N 0.578 109.353 108.800 -0.042 0.000 2.477 42 G HA2 0.616 4.573 3.960 -0.005 0.000 0.304 42 G HA3 0.616 4.573 3.960 -0.005 0.000 0.304 42 G C -0.971 173.888 174.900 -0.068 0.000 1.175 42 G CA -0.649 44.411 45.100 -0.066 0.000 0.907 42 G HN 0.521 nan 8.290 nan 0.000 0.509 43 L N 1.288 122.443 121.223 -0.113 0.000 2.283 43 L HA 0.268 4.605 4.340 -0.005 0.000 0.287 43 L C 0.384 177.283 176.870 0.048 0.000 1.073 43 L CA -0.193 54.594 54.840 -0.089 0.000 0.822 43 L CB 0.665 42.527 42.059 -0.328 0.000 1.186 43 L HN 0.382 nan 8.230 nan 0.000 0.436 44 K N 3.710 124.191 120.400 0.135 0.000 2.123 44 K HA 0.478 4.795 4.320 -0.005 0.000 0.259 44 K C -0.833 175.940 176.600 0.287 0.000 0.960 44 K CA -1.013 55.375 56.287 0.168 0.000 0.872 44 K CB 2.367 34.922 32.500 0.092 0.000 1.079 44 K HN 0.238 nan 8.250 nan 0.000 0.440 45 L N 3.366 124.719 121.223 0.218 0.000 2.265 45 L HA 0.231 4.568 4.340 -0.005 0.000 0.288 45 L C 0.483 177.397 176.870 0.073 0.000 1.058 45 L CA 0.314 55.223 54.840 0.114 0.000 0.809 45 L CB 0.608 42.701 42.059 0.056 0.000 1.179 45 L HN 0.694 nan 8.230 nan 0.000 0.429 46 I N 4.471 125.086 120.570 0.075 0.000 2.385 46 I HA 0.071 4.239 4.170 -0.005 0.000 0.244 46 I C -0.393 175.805 176.117 0.134 0.000 1.089 46 I CA 0.521 61.875 61.300 0.090 0.000 1.410 46 I CB 0.089 38.061 38.000 -0.047 0.000 1.117 46 I HN 0.468 nan 8.210 nan 0.000 0.429 47 Y N -1.380 119.036 120.300 0.193 0.000 2.624 47 Y HA 0.444 4.991 4.550 -0.005 0.000 0.334 47 Y C -1.164 175.029 175.900 0.488 0.000 1.155 47 Y CA -1.332 56.954 58.100 0.309 0.000 1.046 47 Y CB 1.895 40.510 38.460 0.258 0.000 1.316 47 Y HN 0.054 nan 8.280 nan 0.000 0.457 48 Y N -0.529 120.061 120.300 0.483 0.000 2.656 48 Y HA 0.754 5.301 4.550 -0.005 0.000 0.334 48 Y C -1.667 174.248 175.900 0.025 0.000 1.179 48 Y CA -1.281 56.956 58.100 0.228 0.000 1.050 48 Y CB 1.696 40.227 38.460 0.119 0.000 1.308 48 Y HN 0.489 nan 8.280 nan 0.000 0.456 49 S N 1.400 116.755 115.700 -0.575 0.000 2.603 49 S HA 0.467 4.934 4.470 -0.005 0.000 0.274 49 S C -0.408 173.900 174.600 -0.486 0.000 1.168 49 S CA -0.121 57.692 58.200 -0.645 0.000 0.963 49 S CB 1.071 63.805 63.200 -0.776 0.000 1.078 49 S HN 1.701 nan 8.310 nan 0.000 0.477 50 V N 1.983 121.705 119.914 -0.319 0.000 3.647 50 V HA 0.743 4.860 4.120 -0.005 0.000 0.279 50 V C 0.932 177.094 176.094 0.114 0.000 1.314 50 V CA 0.792 63.104 62.300 0.019 0.000 1.125 50 V CB -0.542 31.206 31.823 -0.125 0.000 0.907 50 V HN 1.212 nan 8.190 nan 0.000 0.434 51 G N -0.934 107.816 108.800 -0.084 0.000 2.316 51 G HA2 0.552 4.509 3.960 -0.005 0.000 0.296 51 G HA3 0.552 4.509 3.960 -0.005 0.000 0.296 51 G C -0.578 174.254 174.900 -0.113 0.000 1.399 51 G CA -0.399 44.649 45.100 -0.087 0.000 0.833 51 G HN 0.917 nan 8.290 nan 0.000 0.565 52 A N -0.678 122.086 122.820 -0.093 0.000 2.567 52 A HA 0.538 4.855 4.320 -0.005 0.000 0.240 52 A C 1.824 179.375 177.584 -0.055 0.000 1.053 52 A CA 1.914 53.908 52.037 -0.072 0.000 0.755 52 A CB -0.411 18.554 19.000 -0.059 0.000 0.978 52 A HN 2.875 nan 8.150 nan 0.000 0.507 53 G N 1.234 110.009 108.800 -0.042 0.000 2.155 53 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.257 53 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.257 53 G C 0.026 174.906 174.900 -0.034 0.000 0.983 53 G CA 0.627 45.710 45.100 -0.028 0.000 0.676 53 G HN 1.038 nan 8.290 nan 0.000 0.528 54 I N 1.857 122.390 120.570 -0.062 0.000 2.420 54 I HA 0.480 4.647 4.170 -0.005 0.000 0.282 54 I C 0.310 176.358 176.117 -0.115 0.000 1.019 54 I CA -0.223 61.028 61.300 -0.082 0.000 1.130 54 I CB 1.851 39.791 38.000 -0.100 0.000 1.262 54 I HN 0.224 nan 8.210 nan 0.000 0.454 55 T N 0.949 115.473 114.554 -0.051 0.000 2.893 55 T HA 0.597 4.944 4.350 -0.005 0.000 0.291 55 T C -0.938 173.780 174.700 0.029 0.000 1.028 55 T CA -0.749 61.362 62.100 0.019 0.000 0.995 55 T CB 2.760 71.724 68.868 0.161 0.000 1.051 55 T HN 0.362 nan 8.240 nan 0.000 0.470 56 D N 1.256 121.671 120.400 0.024 0.000 2.977 56 D HA 0.268 4.905 4.640 -0.005 0.000 0.220 56 D C -0.573 175.684 176.300 -0.071 0.000 1.267 56 D CA -0.621 53.346 54.000 -0.055 0.000 0.884 56 D CB 2.563 43.209 40.800 -0.257 0.000 1.667 56 D HN 0.558 nan 8.370 nan 0.000 0.536 57 K N 0.401 120.668 120.400 -0.222 0.000 2.455 57 K HA 0.356 4.673 4.320 -0.005 0.000 0.269 57 K C 0.780 177.288 176.600 -0.154 0.000 0.972 57 K CA 0.154 56.155 56.287 -0.477 0.000 0.938 57 K CB 0.625 32.973 32.500 -0.253 0.000 0.931 57 K HN 0.424 nan 8.250 nan 0.000 0.507 58 G N 0.583 109.272 108.800 -0.185 0.000 2.990 58 G HA2 0.084 4.041 3.960 -0.005 0.000 0.208 58 G HA3 0.084 4.041 3.960 -0.005 0.000 0.208 58 G C 0.059 174.950 174.900 -0.016 0.000 1.334 58 G CA -0.451 44.636 45.100 -0.021 0.000 1.024 58 G HN 0.699 nan 8.290 nan 0.000 0.574 59 E N -1.008 119.203 120.200 0.018 0.000 2.106 59 E HA -0.077 4.270 4.350 -0.005 0.000 0.192 59 E C 1.442 178.070 176.600 0.046 0.000 0.984 59 E CA 1.426 57.844 56.400 0.030 0.000 0.806 59 E CB -0.110 29.616 29.700 0.043 0.000 0.750 59 E HN 0.294 nan 8.360 nan 0.000 0.458 60 V N -1.747 118.209 119.914 0.070 0.000 2.804 60 V HA 0.226 4.343 4.120 -0.005 0.000 0.360 60 V C -2.033 174.187 176.094 0.210 0.000 1.282 60 V CA -0.994 61.381 62.300 0.125 0.000 1.274 60 V CB 0.461 32.368 31.823 0.140 0.000 1.415 60 V HN -0.002 nan 8.190 nan 0.000 0.610 61 P HA 0.017 nan 4.420 nan 0.000 0.236 61 P C 0.245 177.750 177.300 0.342 0.000 1.177 61 P CA 0.390 63.621 63.100 0.218 0.000 0.773 61 P CB 0.074 31.713 31.700 -0.102 0.000 0.878 62 N N 1.169 119.988 118.700 0.199 0.000 2.423 62 N HA 0.198 4.935 4.740 -0.005 0.000 0.275 62 N C 1.584 177.075 175.510 -0.032 0.000 1.283 62 N CA 1.557 54.664 53.050 0.095 0.000 0.932 62 N CB -0.222 38.300 38.487 0.058 0.000 1.185 62 N HN 0.247 nan 8.380 nan 0.000 0.483 63 G N 1.821 110.570 108.800 -0.084 0.000 2.253 63 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.209 63 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.209 63 G C -0.611 174.060 174.900 -0.381 0.000 0.997 63 G CA -0.441 44.487 45.100 -0.287 0.000 0.640 63 G HN 0.499 nan 8.290 nan 0.000 0.496 64 Y N 0.794 121.132 120.300 0.063 0.000 2.409 64 Y HA 0.712 5.259 4.550 -0.005 0.000 0.339 64 Y C 0.430 176.319 175.900 -0.019 0.000 1.033 64 Y CA -0.878 57.223 58.100 0.001 0.000 1.094 64 Y CB 1.422 39.897 38.460 0.024 0.000 1.210 64 Y HN 0.222 nan 8.280 nan 0.000 0.456 65 N N 0.141 118.822 118.700 -0.032 0.000 2.525 65 N HA 0.833 5.570 4.740 -0.005 0.000 0.288 65 N C -1.961 173.291 175.510 -0.429 0.000 1.242 65 N CA -0.586 52.322 53.050 -0.237 0.000 0.905 65 N CB 1.694 40.099 38.487 -0.137 0.000 1.258 65 N HN 0.402 nan 8.380 nan 0.000 0.551 66 V N 0.420 120.021 119.914 -0.521 0.000 3.023 66 V HA 0.571 4.688 4.120 -0.005 0.000 0.294 66 V C -1.434 174.553 176.094 -0.179 0.000 1.324 66 V CA -0.451 61.581 62.300 -0.448 0.000 0.979 66 V CB 1.890 33.286 31.823 -0.711 0.000 1.093 66 V HN 0.925 nan 8.190 nan 0.000 0.434 67 S N 3.902 119.594 115.700 -0.014 0.000 2.588 67 S HA 0.887 5.354 4.470 -0.005 0.000 0.275 67 S C -0.977 173.745 174.600 0.203 0.000 1.130 67 S CA -0.956 57.288 58.200 0.073 0.000 0.855 67 S CB 2.534 65.744 63.200 0.016 0.000 1.116 67 S HN 0.863 nan 8.310 nan 0.000 0.472 68 R N 1.025 121.605 120.500 0.133 0.000 2.754 68 R HA 0.393 4.730 4.340 -0.005 0.000 0.255 68 R C 0.577 176.891 176.300 0.023 0.000 1.723 68 R CA 0.340 56.500 56.100 0.101 0.000 1.596 68 R CB -0.020 30.274 30.300 -0.010 0.000 1.424 68 R HN 0.804 nan 8.270 nan 0.000 0.662 69 S N -0.951 114.765 115.700 0.026 0.000 2.453 69 S HA -0.037 4.430 4.470 -0.005 0.000 0.231 69 S C 0.890 175.482 174.600 -0.013 0.000 1.005 69 S CA 0.776 58.977 58.200 0.002 0.000 0.949 69 S CB -0.066 63.136 63.200 0.004 0.000 0.774 69 S HN 0.575 nan 8.310 nan 0.000 0.510 70 T N -2.307 112.240 114.554 -0.012 0.000 2.876 70 T HA 0.466 4.813 4.350 -0.005 0.000 0.289 70 T C 0.814 175.480 174.700 -0.057 0.000 1.014 70 T CA -0.358 61.722 62.100 -0.034 0.000 0.986 70 T CB 1.454 70.305 68.868 -0.029 0.000 1.021 70 T HN -0.063 nan 8.240 nan 0.000 0.458 71 T N 2.032 116.534 114.554 -0.087 0.000 2.684 71 T HA -0.204 4.143 4.350 -0.005 0.000 0.267 71 T C 1.506 176.138 174.700 -0.113 0.000 1.032 71 T CA 2.453 64.480 62.100 -0.123 0.000 1.155 71 T CB -0.376 68.410 68.868 -0.137 0.000 0.857 71 T HN 0.812 nan 8.240 nan 0.000 0.457 72 E N 0.548 120.699 120.200 -0.081 0.000 2.076 72 E HA 0.039 4.386 4.350 -0.005 0.000 0.190 72 E C 0.477 177.059 176.600 -0.029 0.000 0.979 72 E CA 0.710 57.068 56.400 -0.070 0.000 0.807 72 E CB 0.221 29.886 29.700 -0.059 0.000 0.761 72 E HN 0.529 nan 8.360 nan 0.000 0.454 73 D N -0.728 119.680 120.400 0.013 0.000 2.248 73 D HA 0.213 4.850 4.640 -0.005 0.000 0.246 73 D C -1.058 175.363 176.300 0.201 0.000 1.027 73 D CA -0.488 53.561 54.000 0.081 0.000 0.853 73 D CB 1.853 42.691 40.800 0.063 0.000 1.243 73 D HN -0.070 nan 8.370 nan 0.000 0.462 74 F N 3.264 123.223 119.950 0.015 0.000 2.708 74 F HA 0.234 4.758 4.527 -0.005 0.000 0.344 74 F C -2.615 173.343 175.800 0.263 0.000 1.447 74 F CA -2.516 55.522 58.000 0.064 0.000 1.140 74 F CB 1.046 40.021 39.000 -0.041 0.000 1.657 74 F HN -0.028 nan 8.300 nan 0.000 0.598 75 P HA 0.148 nan 4.420 nan 0.000 0.271 75 P C -0.680 176.548 177.300 -0.121 0.000 1.220 75 P CA -0.148 62.992 63.100 0.068 0.000 0.768 75 P CB 1.960 33.670 31.700 0.017 0.000 0.848 76 L N 4.309 125.363 121.223 -0.283 0.000 2.322 76 L HA 0.552 4.890 4.340 -0.005 0.000 0.279 76 L C 0.259 176.848 176.870 -0.469 0.000 1.036 76 L CA -0.562 53.851 54.840 -0.711 0.000 0.807 76 L CB 0.997 42.016 42.059 -1.733 0.000 1.226 76 L HN 0.404 nan 8.230 nan 0.000 0.433 77 R N 4.368 124.661 120.500 -0.346 0.000 2.502 77 R HA 0.596 4.933 4.340 -0.005 0.000 0.300 77 R C -1.931 174.279 176.300 -0.150 0.000 0.984 77 R CA -0.663 55.306 56.100 -0.219 0.000 0.882 77 R CB 1.056 31.260 30.300 -0.159 0.000 1.180 77 R HN 0.579 nan 8.270 nan 0.000 0.444 78 L N 4.454 125.591 121.223 -0.142 0.000 2.261 78 L HA 0.246 4.583 4.340 -0.005 0.000 0.289 78 L C 1.161 177.968 176.870 -0.106 0.000 1.059 78 L CA 0.085 54.860 54.840 -0.109 0.000 0.816 78 L CB 1.405 43.394 42.059 -0.117 0.000 1.191 78 L HN 0.783 nan 8.230 nan 0.000 0.431 79 E N 2.729 122.865 120.200 -0.107 0.000 2.007 79 E HA 0.020 4.367 4.350 -0.005 0.000 0.194 79 E C -0.091 176.467 176.600 -0.070 0.000 0.999 79 E CA 1.414 57.766 56.400 -0.080 0.000 0.811 79 E CB 0.043 29.702 29.700 -0.068 0.000 0.762 79 E HN 0.363 nan 8.360 nan 0.000 0.450 80 L N -0.227 120.948 121.223 -0.081 0.000 2.406 80 L HA 0.440 4.777 4.340 -0.005 0.000 0.272 80 L C -0.683 176.151 176.870 -0.060 0.000 0.980 80 L CA -0.657 54.149 54.840 -0.057 0.000 0.831 80 L CB 1.975 44.007 42.059 -0.046 0.000 1.253 80 L HN -0.106 nan 8.230 nan 0.000 0.406 81 A N 2.739 125.539 122.820 -0.033 0.000 2.454 81 A HA 0.753 5.070 4.320 -0.005 0.000 0.260 81 A C 0.139 177.724 177.584 0.002 0.000 1.106 81 A CA 0.192 52.222 52.037 -0.013 0.000 0.780 81 A CB 0.234 19.244 19.000 0.015 0.000 1.044 81 A HN 0.764 nan 8.150 nan 0.000 0.498 82 A N 4.209 127.031 122.820 0.004 0.000 2.374 82 A HA 0.783 5.100 4.320 -0.005 0.000 0.317 82 A C -1.900 175.718 177.584 0.058 0.000 1.094 82 A CA -1.825 50.225 52.037 0.022 0.000 0.765 82 A CB 0.962 19.962 19.000 -0.000 0.000 1.268 82 A HN 0.474 nan 8.150 nan 0.000 0.438 83 P HA -0.228 nan 4.420 nan 0.000 0.217 83 P C 1.660 179.024 177.300 0.107 0.000 1.151 83 P CA 2.374 65.534 63.100 0.099 0.000 0.849 83 P CB 0.068 31.820 31.700 0.087 0.000 0.787 84 S N -1.063 114.687 115.700 0.083 0.000 2.465 84 S HA -0.214 4.253 4.470 -0.005 0.000 0.241 84 S C 1.711 176.383 174.600 0.120 0.000 1.000 84 S CA 1.031 59.283 58.200 0.086 0.000 0.964 84 S CB -1.123 62.114 63.200 0.062 0.000 0.763 84 S HN 0.306 nan 8.310 nan 0.000 0.512 85 Q N 0.790 120.674 119.800 0.139 0.000 2.403 85 Q HA 0.160 4.497 4.340 -0.005 0.000 0.203 85 Q C -0.255 175.911 176.000 0.276 0.000 0.932 85 Q CA 0.075 56.021 55.803 0.240 0.000 0.945 85 Q CB 0.121 28.982 28.738 0.205 0.000 1.045 85 Q HN 0.393 nan 8.270 nan 0.000 0.511 86 T N 0.983 115.658 114.554 0.203 0.000 2.761 86 T HA 0.200 4.547 4.350 -0.005 0.000 0.287 86 T C -0.295 174.492 174.700 0.146 0.000 0.931 86 T CA 0.349 62.574 62.100 0.208 0.000 1.164 86 T CB 0.363 69.355 68.868 0.207 0.000 0.876 86 T HN -0.004 nan 8.240 nan 0.000 0.534 87 S N 1.950 117.723 115.700 0.122 0.000 2.636 87 S HA 0.537 5.004 4.470 -0.005 0.000 0.268 87 S C -1.152 173.330 174.600 -0.198 0.000 1.159 87 S CA -0.718 57.409 58.200 -0.120 0.000 0.815 87 S CB 1.232 64.169 63.200 -0.437 0.000 1.130 87 S HN 0.377 nan 8.310 nan 0.000 0.471 88 V N 3.051 122.726 119.914 -0.398 0.000 2.370 88 V HA 0.478 4.595 4.120 -0.005 0.000 0.279 88 V C -1.251 174.492 176.094 -0.585 0.000 1.029 88 V CA -0.373 61.543 62.300 -0.639 0.000 0.870 88 V CB 0.409 31.619 31.823 -1.021 0.000 0.984 88 V HN 0.765 nan 8.190 nan 0.000 0.451 89 Y N 4.329 124.344 120.300 -0.474 0.000 2.334 89 Y HA 0.688 5.235 4.550 -0.005 0.000 0.328 89 Y C -0.278 175.428 175.900 -0.324 0.000 1.130 89 Y CA -0.698 57.280 58.100 -0.202 0.000 1.163 89 Y CB 1.326 39.703 38.460 -0.138 0.000 1.207 89 Y HN 0.496 nan 8.280 nan 0.000 0.471 90 F N 1.277 121.498 119.950 0.451 0.000 2.556 90 F HA 0.495 5.020 4.527 -0.005 0.000 0.314 90 F C -0.401 175.675 175.800 0.460 0.000 1.106 90 F CA -0.939 57.316 58.000 0.424 0.000 0.911 90 F CB 1.380 40.559 39.000 0.299 0.000 1.190 90 F HN 0.461 nan 8.300 nan 0.000 0.448 91 c N 2.863 121.619 118.600 0.259 0.000 2.397 91 c HA 0.981 5.548 4.570 -0.005 0.000 0.343 91 c C -0.349 173.753 174.090 0.020 0.000 1.188 91 c CA -0.071 56.089 56.329 -0.281 0.000 1.992 91 c CB 0.155 42.061 42.510 -1.007 0.000 2.358 91 c HN 0.997 nan 8.230 nan 0.000 0.518 92 A N 2.848 125.640 122.820 -0.046 0.000 2.587 92 A HA 0.915 5.232 4.320 -0.005 0.000 0.293 92 A C -0.736 176.919 177.584 0.118 0.000 1.087 92 A CA -0.050 51.890 52.037 -0.161 0.000 0.692 92 A CB 1.596 20.244 19.000 -0.585 0.000 1.291 92 A HN 1.818 nan 8.150 nan 0.000 0.407 93 S N -0.109 115.674 115.700 0.139 0.000 2.536 93 S HA 0.891 5.358 4.470 -0.005 0.000 0.271 93 S C -0.496 174.288 174.600 0.306 0.000 1.134 93 S CA 0.293 58.660 58.200 0.277 0.000 0.897 93 S CB 1.589 64.934 63.200 0.241 0.000 1.094 93 S HN 2.121 nan 8.310 nan 0.000 0.473 94 T N 0.071 114.739 114.554 0.190 0.000 2.754 94 T HA 0.693 5.040 4.350 -0.005 0.000 0.296 94 T C -0.511 174.026 174.700 -0.271 0.000 1.205 94 T CA -0.459 61.542 62.100 -0.165 0.000 1.009 94 T CB 1.390 70.291 68.868 0.055 0.000 1.368 94 T HN 0.937 nan 8.240 nan 0.000 0.509 95 Y N -0.862 119.089 120.300 -0.582 0.000 3.299 95 Y HA 0.343 4.890 4.550 -0.005 0.000 0.195 95 Y C 1.954 177.605 175.900 -0.415 0.000 0.972 95 Y CA 0.578 58.298 58.100 -0.633 0.000 1.633 95 Y CB 0.048 38.080 38.460 -0.713 0.000 1.465 95 Y HN 0.858 nan 8.280 nan 0.000 0.367 96 H N -0.435 118.505 119.070 -0.216 0.000 2.595 96 H HA 0.446 4.999 4.556 -0.005 0.000 0.265 96 H C 1.083 176.355 175.328 -0.093 0.000 0.953 96 H CA 0.588 56.520 56.048 -0.193 0.000 1.197 96 H CB 1.131 30.845 29.762 -0.079 0.000 1.438 96 H HN 0.483 nan 8.280 nan 0.000 0.531 97 G N -0.621 108.199 108.800 0.035 0.000 3.504 97 G HA2 -0.029 3.928 3.960 -0.005 0.000 0.157 97 G HA3 -0.029 3.928 3.960 -0.005 0.000 0.157 97 G C -0.488 174.423 174.900 0.018 0.000 1.245 97 G CA -0.418 44.703 45.100 0.035 0.000 1.410 97 G HN 0.087 nan 8.290 nan 0.000 0.731 98 T N 1.654 116.235 114.554 0.044 0.000 2.908 98 T HA 0.448 4.795 4.350 -0.005 0.000 0.301 98 T C 0.658 175.370 174.700 0.020 0.000 1.019 98 T CA 0.724 62.820 62.100 -0.006 0.000 1.152 98 T CB 0.837 69.689 68.868 -0.027 0.000 0.966 98 T HN 0.775 nan 8.240 nan 0.000 0.540 99 G N 1.668 110.422 108.800 -0.078 0.000 2.400 99 G HA2 0.559 4.516 3.960 -0.005 0.000 0.301 99 G HA3 0.559 4.516 3.960 -0.005 0.000 0.301 99 G C -1.444 173.364 174.900 -0.154 0.000 1.154 99 G CA -0.533 44.540 45.100 -0.046 0.000 0.852 99 G HN 0.677 nan 8.290 nan 0.000 0.511 100 Y N -0.005 120.235 120.300 -0.100 0.000 2.391 100 Y HA 0.522 5.070 4.550 -0.004 0.000 0.341 100 Y C -0.517 175.285 175.900 -0.163 0.000 0.965 100 Y CA -0.519 57.570 58.100 -0.019 0.000 1.067 100 Y CB 2.393 40.901 38.460 0.080 0.000 1.199 100 Y HN 0.439 nan 8.280 nan 0.000 0.450 101 F N 1.156 121.219 119.950 0.189 0.000 2.480 101 F HA 0.623 5.147 4.527 -0.005 0.000 0.329 101 F C 0.897 176.811 175.800 0.191 0.000 1.091 101 F CA -0.833 57.270 58.000 0.172 0.000 0.972 101 F CB 1.649 40.701 39.000 0.086 0.000 1.150 101 F HN 0.589 nan 8.300 nan 0.000 0.467 102 G N 1.361 110.410 108.800 0.416 0.000 2.667 102 G HA2 0.099 4.056 3.960 -0.005 0.000 0.250 102 G HA3 0.099 4.056 3.960 -0.005 0.000 0.250 102 G C 0.482 175.595 174.900 0.355 0.000 1.212 102 G CA -0.371 44.901 45.100 0.287 0.000 0.874 102 G HN 0.813 nan 8.290 nan 0.000 0.561 103 E N -0.184 120.155 120.200 0.231 0.000 2.418 103 E HA 0.184 4.531 4.350 -0.005 0.000 0.197 103 E C 1.213 177.968 176.600 0.257 0.000 1.026 103 E CA 0.713 57.254 56.400 0.236 0.000 0.862 103 E CB 0.009 29.795 29.700 0.143 0.000 0.799 103 E HN 0.861 nan 8.360 nan 0.000 0.518 104 G N 0.346 109.171 108.800 0.041 0.000 2.576 104 G HA2 -0.118 3.839 3.960 -0.005 0.000 0.686 104 G HA3 -0.118 3.839 3.960 -0.005 0.000 0.686 104 G C -0.714 173.988 174.900 -0.330 0.000 1.242 104 G CA -0.708 44.085 45.100 -0.512 0.000 0.819 104 G HN 0.016 nan 8.290 nan 0.000 0.655 105 S N 1.177 116.566 115.700 -0.518 0.000 2.707 105 S HA 0.515 4.982 4.470 -0.005 0.000 0.312 105 S C -0.346 174.087 174.600 -0.277 0.000 1.116 105 S CA -0.562 57.491 58.200 -0.245 0.000 1.078 105 S CB 0.862 63.999 63.200 -0.105 0.000 0.997 105 S HN 0.499 nan 8.310 nan 0.000 0.477 106 W N 4.606 125.666 121.300 -0.400 0.000 2.437 106 W HA 0.398 5.055 4.660 -0.006 0.000 0.312 106 W C -0.455 176.022 176.519 -0.070 0.000 1.242 106 W CA -0.535 56.678 57.345 -0.221 0.000 1.340 106 W CB 0.484 29.767 29.460 -0.296 0.000 1.327 106 W HN 0.388 nan 8.180 nan 0.000 0.476 107 L N 4.147 125.522 121.223 0.254 0.000 2.349 107 L HA 0.453 4.790 4.340 -0.005 0.000 0.278 107 L C -0.297 176.761 176.870 0.315 0.000 0.996 107 L CA -0.048 54.952 54.840 0.267 0.000 0.825 107 L CB 1.921 44.090 42.059 0.184 0.000 1.243 107 L HN 0.077 nan 8.230 nan 0.000 0.412 108 T N 3.846 118.588 114.554 0.313 0.000 2.779 108 T HA 0.399 4.746 4.350 -0.005 0.000 0.280 108 T C -0.366 174.452 174.700 0.197 0.000 0.987 108 T CA -0.298 61.937 62.100 0.225 0.000 0.966 108 T CB 1.696 70.612 68.868 0.079 0.000 0.933 108 T HN 0.248 nan 8.240 nan 0.000 0.442 109 V N 5.041 125.073 119.914 0.196 0.000 2.407 109 V HA 0.466 4.583 4.120 -0.005 0.000 0.278 109 V C 0.281 176.493 176.094 0.196 0.000 1.037 109 V CA -0.606 61.794 62.300 0.167 0.000 0.900 109 V CB 1.151 33.055 31.823 0.135 0.000 0.983 109 V HN 0.770 nan 8.190 nan 0.000 0.459 110 V N 2.007 122.033 119.914 0.188 0.000 2.581 110 V HA 0.610 4.727 4.120 -0.005 0.000 0.303 110 V C 1.025 177.205 176.094 0.143 0.000 1.041 110 V CA -0.508 61.919 62.300 0.212 0.000 0.907 110 V CB 1.707 33.696 31.823 0.278 0.000 0.994 110 V HN 0.764 nan 8.190 nan 0.000 0.442 111 E N 3.232 123.505 120.200 0.121 0.000 2.055 111 E HA -0.232 4.115 4.350 -0.005 0.000 0.209 111 E C 0.551 177.197 176.600 0.077 0.000 1.036 111 E CA 2.510 58.958 56.400 0.080 0.000 0.849 111 E CB -0.053 29.682 29.700 0.058 0.000 0.767 111 E HN 1.100 nan 8.360 nan 0.000 0.461 112 D N -2.067 118.387 120.400 0.090 0.000 2.602 112 D HA 0.026 4.663 4.640 -0.005 0.000 0.236 112 D C 1.006 177.385 176.300 0.133 0.000 1.209 112 D CA -0.476 53.577 54.000 0.089 0.000 0.831 112 D CB 0.386 41.215 40.800 0.049 0.000 1.478 112 D HN 0.221 nan 8.370 nan 0.000 0.438 113 L N 0.870 122.184 121.223 0.151 0.000 2.263 113 L HA -0.200 4.137 4.340 -0.005 0.000 0.216 113 L C 2.050 179.093 176.870 0.288 0.000 1.111 113 L CA 1.366 56.346 54.840 0.233 0.000 0.773 113 L CB -0.797 41.426 42.059 0.275 0.000 0.906 113 L HN 0.533 nan 8.230 nan 0.000 0.439 114 N N 0.558 119.350 118.700 0.153 0.000 2.430 114 N HA -0.196 4.541 4.740 -0.005 0.000 0.186 114 N C 1.580 177.154 175.510 0.106 0.000 1.032 114 N CA 0.799 53.899 53.050 0.082 0.000 0.893 114 N CB 0.113 38.569 38.487 -0.051 0.000 0.957 114 N HN 0.070 nan 8.380 nan 0.000 0.442 115 K N -0.591 119.925 120.400 0.194 0.000 2.504 115 K HA 0.106 4.423 4.320 -0.005 0.000 0.195 115 K C -0.549 176.350 176.600 0.498 0.000 1.036 115 K CA 0.131 56.595 56.287 0.295 0.000 0.984 115 K CB 0.274 32.884 32.500 0.184 0.000 0.788 115 K HN -0.000 nan 8.250 nan 0.000 0.488 116 V N 1.814 121.924 119.914 0.327 0.000 2.461 116 V HA 0.276 4.393 4.120 -0.005 0.000 0.275 116 V C -0.405 175.725 176.094 0.060 0.000 1.047 116 V CA -0.314 62.200 62.300 0.357 0.000 0.955 116 V CB 0.399 32.372 31.823 0.250 0.000 0.988 116 V HN -0.037 nan 8.190 nan 0.000 0.471 117 F N 5.807 125.947 119.950 0.317 0.000 2.578 117 F HA 0.597 5.121 4.527 -0.005 0.000 0.311 117 F C -2.254 173.435 175.800 -0.186 0.000 1.094 117 F CA -2.158 55.911 58.000 0.114 0.000 0.923 117 F CB 2.863 41.956 39.000 0.156 0.000 1.230 117 F HN 0.317 nan 8.300 nan 0.000 0.450 118 P HA 0.255 nan 4.420 nan 0.000 0.276 118 P C -2.854 174.269 177.300 -0.295 0.000 1.261 118 P CA -1.842 60.773 63.100 -0.808 0.000 0.800 118 P CB 0.599 31.998 31.700 -0.502 0.000 1.066 119 P HA 0.300 nan 4.420 nan 0.000 0.282 119 P C -0.510 176.774 177.300 -0.026 0.000 1.249 119 P CA -0.141 62.970 63.100 0.018 0.000 0.806 119 P CB 0.843 32.462 31.700 -0.135 0.000 0.984 120 E N 0.390 120.621 120.200 0.052 0.000 2.319 120 E HA 0.454 4.801 4.350 -0.005 0.000 0.268 120 E C -0.707 175.910 176.600 0.028 0.000 1.050 120 E CA -0.720 55.694 56.400 0.024 0.000 0.878 120 E CB 1.049 30.775 29.700 0.043 0.000 1.066 120 E HN 0.108 nan 8.360 nan 0.000 0.406 121 V N 1.906 121.816 119.914 -0.007 0.000 2.569 121 V HA 0.610 4.727 4.120 -0.005 0.000 0.301 121 V C -0.843 175.232 176.094 -0.032 0.000 1.044 121 V CA -0.506 61.785 62.300 -0.015 0.000 0.874 121 V CB 1.611 33.391 31.823 -0.070 0.000 1.002 121 V HN 0.787 nan 8.190 nan 0.000 0.424 122 A N 4.832 127.647 122.820 -0.008 0.000 2.330 122 A HA 0.957 5.274 4.320 -0.005 0.000 0.329 122 A C -1.068 176.419 177.584 -0.161 0.000 1.135 122 A CA -0.622 51.328 52.037 -0.144 0.000 0.817 122 A CB 2.005 20.865 19.000 -0.233 0.000 1.269 122 A HN 0.660 nan 8.150 nan 0.000 0.469 123 V N 1.100 120.832 119.914 -0.304 0.000 2.604 123 V HA 0.541 4.658 4.120 -0.005 0.000 0.305 123 V C -1.474 174.411 176.094 -0.348 0.000 1.043 123 V CA -0.260 61.957 62.300 -0.138 0.000 0.888 123 V CB 1.430 33.271 31.823 0.030 0.000 0.995 123 V HN 0.691 nan 8.190 nan 0.000 0.429 124 F N 2.354 122.341 119.950 0.061 0.000 2.426 124 F HA 0.487 5.011 4.527 -0.005 0.000 0.348 124 F C 0.742 176.509 175.800 -0.056 0.000 1.124 124 F CA -0.784 57.226 58.000 0.017 0.000 1.008 124 F CB 1.107 40.111 39.000 0.006 0.000 1.139 124 F HN 0.452 nan 8.300 nan 0.000 0.452 125 E N 4.524 124.756 120.200 0.053 0.000 2.398 125 E HA 0.139 4.486 4.350 -0.005 0.000 0.263 125 E C -2.089 174.339 176.600 -0.288 0.000 1.046 125 E CA -1.620 54.688 56.400 -0.152 0.000 0.908 125 E CB 0.104 29.848 29.700 0.072 0.000 0.963 125 E HN 0.252 nan 8.360 nan 0.000 0.431 126 P HA -0.060 nan 4.420 nan 0.000 0.271 126 P C -0.517 176.614 177.300 -0.282 0.000 1.233 126 P CA -0.187 62.604 63.100 -0.515 0.000 0.789 126 P CB 0.558 31.783 31.700 -0.791 0.000 0.951 127 S N -0.604 114.993 115.700 -0.171 0.000 2.508 127 S HA 0.184 4.651 4.470 -0.005 0.000 0.284 127 S C 1.190 175.770 174.600 -0.033 0.000 1.192 127 S CA -0.366 57.792 58.200 -0.071 0.000 1.070 127 S CB 1.269 64.438 63.200 -0.051 0.000 1.004 127 S HN 0.355 nan 8.310 nan 0.000 0.493 128 E N 3.203 123.413 120.200 0.016 0.000 2.147 128 E HA -0.149 4.198 4.350 -0.005 0.000 0.199 128 E C 2.033 178.655 176.600 0.037 0.000 1.005 128 E CA 2.044 58.473 56.400 0.048 0.000 0.810 128 E CB -0.569 29.166 29.700 0.058 0.000 0.736 128 E HN 0.867 nan 8.360 nan 0.000 0.460 129 A N 0.299 123.130 122.820 0.018 0.000 1.929 129 A HA -0.182 4.135 4.320 -0.005 0.000 0.216 129 A C 2.168 179.772 177.584 0.034 0.000 1.176 129 A CA 1.564 53.612 52.037 0.019 0.000 0.628 129 A CB -0.507 18.487 19.000 -0.010 0.000 0.816 129 A HN 0.373 nan 8.150 nan 0.000 0.444 130 E N -0.084 120.121 120.200 0.009 0.000 2.072 130 E HA -0.150 4.197 4.350 -0.005 0.000 0.191 130 E C 1.877 178.501 176.600 0.040 0.000 0.985 130 E CA 1.081 57.492 56.400 0.019 0.000 0.801 130 E CB -0.206 29.474 29.700 -0.034 0.000 0.750 130 E HN 0.641 nan 8.360 nan 0.000 0.452 131 I N 0.805 121.390 120.570 0.025 0.000 2.151 131 I HA -0.308 3.859 4.170 -0.005 0.000 0.243 131 I C 2.583 178.738 176.117 0.063 0.000 1.080 131 I CA 1.143 62.472 61.300 0.049 0.000 1.339 131 I CB -0.215 37.831 38.000 0.077 0.000 1.039 131 I HN 0.076 nan 8.210 nan 0.000 0.409 132 S N -0.840 114.904 115.700 0.072 0.000 2.356 132 S HA -0.289 4.179 4.470 -0.005 0.000 0.223 132 S C 1.970 176.620 174.600 0.084 0.000 1.032 132 S CA 1.623 59.869 58.200 0.076 0.000 1.005 132 S CB -0.402 62.847 63.200 0.082 0.000 0.867 132 S HN 0.529 nan 8.310 nan 0.000 0.449 133 H N 0.282 119.355 119.070 0.005 0.000 2.548 133 H HA 0.118 4.671 4.556 -0.005 0.000 0.265 133 H C 1.626 176.952 175.328 -0.002 0.000 0.969 133 H CA 1.586 57.634 56.048 0.000 0.000 1.155 133 H CB 0.308 30.067 29.762 -0.005 0.000 1.394 133 H HN 0.477 nan 8.280 nan 0.000 0.570 134 T N -4.410 110.161 114.554 0.028 0.000 3.046 134 T HA 0.042 4.389 4.350 -0.005 0.000 0.270 134 T C 0.514 175.212 174.700 -0.003 0.000 0.920 134 T CA 0.003 62.100 62.100 -0.005 0.000 0.874 134 T CB 0.440 69.328 68.868 0.033 0.000 1.214 134 T HN 0.158 nan 8.240 nan 0.000 0.536 135 Q N 0.418 120.227 119.800 0.015 0.000 2.439 135 Q HA -0.163 4.175 4.340 -0.005 0.000 0.247 135 Q C -0.451 175.570 176.000 0.035 0.000 0.899 135 Q CA 1.304 57.126 55.803 0.030 0.000 1.201 135 Q CB -2.117 26.635 28.738 0.023 0.000 1.608 135 Q HN 0.699 nan 8.270 nan 0.000 0.563 136 K N -0.400 120.012 120.400 0.019 0.000 2.340 136 K HA 0.846 5.164 4.320 -0.005 0.000 0.244 136 K C -0.653 175.929 176.600 -0.031 0.000 0.973 136 K CA -0.088 56.199 56.287 0.001 0.000 0.828 136 K CB 2.185 34.674 32.500 -0.019 0.000 1.226 136 K HN 0.123 nan 8.250 nan 0.000 0.437 137 A N 1.094 123.871 122.820 -0.071 0.000 2.398 137 A HA 0.586 4.903 4.320 -0.005 0.000 0.301 137 A C -1.098 176.330 177.584 -0.260 0.000 1.041 137 A CA -0.665 51.258 52.037 -0.191 0.000 0.711 137 A CB 1.445 20.304 19.000 -0.235 0.000 1.240 137 A HN 0.544 nan 8.150 nan 0.000 0.420 138 T N 2.788 117.160 114.554 -0.304 0.000 2.809 138 T HA 0.543 4.890 4.350 -0.005 0.000 0.284 138 T C -0.554 173.939 174.700 -0.345 0.000 0.992 138 T CA -0.266 61.663 62.100 -0.285 0.000 0.957 138 T CB 0.685 69.442 68.868 -0.184 0.000 0.942 138 T HN 0.392 nan 8.240 nan 0.000 0.439 139 L N 3.154 124.133 121.223 -0.406 0.000 2.312 139 L HA 0.579 4.916 4.340 -0.005 0.000 0.281 139 L C -0.038 176.800 176.870 -0.053 0.000 1.070 139 L CA -0.527 54.129 54.840 -0.306 0.000 0.805 139 L CB 1.089 42.890 42.059 -0.431 0.000 1.174 139 L HN 0.381 nan 8.230 nan 0.000 0.434 140 V N 1.915 121.908 119.914 0.131 0.000 2.513 140 V HA 0.397 4.514 4.120 -0.005 0.000 0.299 140 V C -0.596 175.769 176.094 0.451 0.000 1.035 140 V CA -0.591 61.860 62.300 0.251 0.000 0.889 140 V CB 1.850 33.725 31.823 0.086 0.000 0.988 140 V HN 0.891 nan 8.190 nan 0.000 0.440 141 c N 7.030 125.881 118.600 0.419 0.000 2.340 141 c HA 0.664 5.231 4.570 -0.005 0.000 0.323 141 c C -0.488 173.732 174.090 0.216 0.000 1.260 141 c CA -0.637 55.857 56.329 0.275 0.000 1.464 141 c CB -0.330 42.172 42.510 -0.013 0.000 2.156 141 c HN 0.841 nan 8.230 nan 0.000 0.476 142 L N 5.768 127.156 121.223 0.274 0.000 2.296 142 L HA 0.630 4.967 4.340 -0.005 0.000 0.286 142 L C 0.445 177.414 176.870 0.165 0.000 1.023 142 L CA -0.263 54.705 54.840 0.213 0.000 0.812 142 L CB 1.444 43.653 42.059 0.251 0.000 1.223 142 L HN 0.797 nan 8.230 nan 0.000 0.421 143 A N 2.280 125.201 122.820 0.168 0.000 2.249 143 A HA 0.662 4.980 4.320 -0.005 0.000 0.314 143 A C 0.079 177.902 177.584 0.399 0.000 1.290 143 A CA -0.396 51.755 52.037 0.190 0.000 0.893 143 A CB 0.661 19.680 19.000 0.030 0.000 1.165 143 A HN 0.698 nan 8.150 nan 0.000 0.530 144 T N -0.637 114.103 114.554 0.310 0.000 2.887 144 T HA 0.629 4.976 4.350 -0.005 0.000 0.288 144 T C 0.666 175.493 174.700 0.213 0.000 1.021 144 T CA 0.141 62.385 62.100 0.240 0.000 1.000 144 T CB 1.426 70.370 68.868 0.126 0.000 1.034 144 T HN 2.347 nan 8.240 nan 0.000 0.467 145 G N 1.932 110.759 108.800 0.046 0.000 2.160 145 G HA2 -0.153 3.804 3.960 -0.005 0.000 0.244 145 G HA3 -0.153 3.804 3.960 -0.005 0.000 0.244 145 G C -0.221 174.734 174.900 0.091 0.000 1.022 145 G CA 0.126 45.210 45.100 -0.026 0.000 0.741 145 G HN 1.398 nan 8.290 nan 0.000 0.508 146 F N -0.808 119.224 119.950 0.136 0.000 2.415 146 F HA 0.838 5.362 4.527 -0.005 0.000 0.348 146 F C -0.055 176.011 175.800 0.443 0.000 1.119 146 F CA -2.949 55.167 58.000 0.193 0.000 1.069 146 F CB 0.818 39.874 39.000 0.092 0.000 1.124 146 F HN 0.014 nan 8.300 nan 0.000 0.472 147 F N 4.523 124.745 119.950 0.454 0.000 2.518 147 F HA 0.757 5.281 4.527 -0.005 0.000 0.338 147 F C -2.278 173.822 175.800 0.499 0.000 1.065 147 F CA -2.648 55.622 58.000 0.450 0.000 1.012 147 F CB 1.189 40.428 39.000 0.398 0.000 1.297 147 F HN 0.378 nan 8.300 nan 0.000 0.489 148 P HA -0.283 nan 4.420 nan 0.000 0.266 148 P C -1.105 175.898 177.300 -0.495 0.000 1.113 148 P CA 0.886 63.325 63.100 -1.100 0.000 0.750 148 P CB 0.214 31.299 31.700 -1.026 0.000 0.688 149 D N 2.552 122.610 120.400 -0.569 0.000 2.801 149 D HA 0.001 4.638 4.640 -0.005 0.000 0.232 149 D C -0.147 176.166 176.300 0.021 0.000 1.128 149 D CA 0.184 53.993 54.000 -0.319 0.000 1.003 149 D CB -1.008 39.413 40.800 -0.632 0.000 1.110 149 D HN 0.373 nan 8.370 nan 0.000 0.477 150 H N 0.678 119.666 119.070 -0.137 0.000 2.340 150 H HA 0.353 4.906 4.556 -0.005 0.000 0.233 150 H C -0.543 174.508 175.328 -0.461 0.000 1.435 150 H CA -1.077 54.724 56.048 -0.413 0.000 1.389 150 H CB 0.536 29.936 29.762 -0.604 0.000 1.491 150 H HN 0.064 nan 8.280 nan 0.000 0.518 151 V N -0.537 119.241 119.914 -0.226 0.000 2.769 151 V HA 0.546 4.663 4.120 -0.005 0.000 0.312 151 V C -0.248 175.747 176.094 -0.165 0.000 1.061 151 V CA -1.007 61.139 62.300 -0.256 0.000 0.931 151 V CB 2.755 34.316 31.823 -0.436 0.000 1.010 151 V HN 0.472 nan 8.190 nan 0.000 0.433 152 E N 2.731 122.858 120.200 -0.122 0.000 2.255 152 E HA 0.573 4.920 4.350 -0.005 0.000 0.256 152 E C -1.361 175.201 176.600 -0.063 0.000 0.887 152 E CA -0.375 55.999 56.400 -0.044 0.000 0.782 152 E CB 2.391 32.124 29.700 0.054 0.000 1.214 152 E HN 0.808 nan 8.360 nan 0.000 0.417 153 L N 3.061 124.246 121.223 -0.064 0.000 2.295 153 L HA 0.611 4.948 4.340 -0.005 0.000 0.285 153 L C -0.780 176.047 176.870 -0.072 0.000 1.035 153 L CA -0.146 54.631 54.840 -0.104 0.000 0.806 153 L CB 0.944 42.935 42.059 -0.114 0.000 1.214 153 L HN 0.629 nan 8.230 nan 0.000 0.426 154 S N 2.120 117.755 115.700 -0.107 0.000 2.588 154 S HA 0.614 5.081 4.470 -0.005 0.000 0.275 154 S C -1.624 172.870 174.600 -0.177 0.000 1.130 154 S CA -0.814 57.338 58.200 -0.080 0.000 0.855 154 S CB 1.154 64.392 63.200 0.063 0.000 1.116 154 S HN 0.574 nan 8.310 nan 0.000 0.472 155 W N 0.578 121.789 121.300 -0.149 0.000 2.632 155 W HA 0.688 5.346 4.660 -0.004 0.000 0.328 155 W C -1.606 174.746 176.519 -0.278 0.000 1.044 155 W CA -0.293 57.008 57.345 -0.072 0.000 1.225 155 W CB 1.591 31.012 29.460 -0.064 0.000 1.396 155 W HN 0.683 nan 8.180 nan 0.000 0.499 156 W N 3.359 124.809 121.300 0.251 0.000 2.619 156 W HA 0.611 5.269 4.660 -0.002 0.000 0.327 156 W C -1.217 175.375 176.519 0.121 0.000 1.027 156 W CA -0.915 56.505 57.345 0.123 0.000 1.233 156 W CB 1.251 30.742 29.460 0.052 0.000 1.370 156 W HN -0.175 nan 8.180 nan 0.000 0.453 157 V N 4.895 124.956 119.914 0.245 0.000 2.409 157 V HA 0.238 4.355 4.120 -0.005 0.000 0.291 157 V C 0.099 176.249 176.094 0.092 0.000 1.020 157 V CA -1.099 61.263 62.300 0.103 0.000 0.848 157 V CB 1.267 33.182 31.823 0.154 0.000 0.990 157 V HN 0.703 nan 8.190 nan 0.000 0.430 158 N N 4.373 123.079 118.700 0.010 0.000 2.716 158 N HA -0.229 4.508 4.740 -0.005 0.000 0.250 158 N C 1.186 176.769 175.510 0.121 0.000 1.033 158 N CA 1.328 54.406 53.050 0.047 0.000 0.727 158 N CB -0.960 37.545 38.487 0.031 0.000 0.950 158 N HN 1.493 nan 8.380 nan 0.000 0.541 159 G N -1.508 107.411 108.800 0.199 0.000 2.179 159 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.260 159 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.260 159 G C -0.121 175.015 174.900 0.393 0.000 0.977 159 G CA 0.849 46.083 45.100 0.224 0.000 0.641 159 G HN 0.459 nan 8.290 nan 0.000 0.533 160 K N 0.649 121.271 120.400 0.370 0.000 2.324 160 K HA 0.431 4.748 4.320 -0.005 0.000 0.253 160 K C -0.071 176.542 176.600 0.021 0.000 0.932 160 K CA -0.805 55.648 56.287 0.277 0.000 0.799 160 K CB 2.436 35.007 32.500 0.119 0.000 1.154 160 K HN 0.410 nan 8.250 nan 0.000 0.425 161 E N 1.922 121.768 120.200 -0.589 0.000 2.392 161 E HA 0.130 4.477 4.350 -0.005 0.000 0.264 161 E C -1.112 175.137 176.600 -0.585 0.000 1.024 161 E CA -0.292 55.412 56.400 -1.159 0.000 0.903 161 E CB 1.029 29.709 29.700 -1.699 0.000 0.963 161 E HN 0.205 nan 8.360 nan 0.000 0.432 162 V N 4.377 123.961 119.914 -0.549 0.000 2.823 162 V HA 0.262 4.379 4.120 -0.005 0.000 0.312 162 V C -0.310 175.498 176.094 -0.478 0.000 1.072 162 V CA -0.357 61.737 62.300 -0.344 0.000 0.937 162 V CB 1.931 33.671 31.823 -0.138 0.000 1.013 162 V HN 0.868 nan 8.190 nan 0.000 0.430 163 H N 1.317 120.343 119.070 -0.073 0.000 2.381 163 H HA 0.222 4.775 4.556 -0.005 0.000 0.252 163 H C 1.267 176.563 175.328 -0.053 0.000 0.920 163 H CA 0.795 56.813 56.048 -0.049 0.000 1.100 163 H CB 0.312 30.045 29.762 -0.048 0.000 1.435 163 H HN 0.588 nan 8.280 nan 0.000 0.454 164 S N 0.384 116.114 115.700 0.050 0.000 2.593 164 S HA 0.155 4.622 4.470 -0.005 0.000 0.300 164 S C 1.432 175.988 174.600 -0.073 0.000 1.267 164 S CA 1.195 59.384 58.200 -0.019 0.000 1.065 164 S CB -0.120 63.055 63.200 -0.043 0.000 0.807 164 S HN 0.843 nan 8.310 nan 0.000 0.499 165 G N 2.681 111.436 108.800 -0.076 0.000 2.184 165 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.264 165 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.264 165 G C 0.089 174.894 174.900 -0.159 0.000 0.975 165 G CA 0.164 45.192 45.100 -0.121 0.000 0.642 165 G HN 1.053 nan 8.290 nan 0.000 0.536 166 V N 0.140 119.993 119.914 -0.102 0.000 2.481 166 V HA 0.674 4.791 4.120 -0.005 0.000 0.286 166 V C 0.452 176.561 176.094 0.025 0.000 1.042 166 V CA -0.313 61.948 62.300 -0.065 0.000 0.928 166 V CB 1.687 33.534 31.823 0.040 0.000 0.986 166 V HN 0.531 nan 8.190 nan 0.000 0.462 167 C N 3.771 123.108 119.300 0.061 0.000 2.547 167 C HA 0.785 5.242 4.460 -0.005 0.000 0.313 167 C C 0.012 175.089 174.990 0.144 0.000 1.191 167 C CA -0.093 58.977 59.018 0.086 0.000 1.474 167 C CB 1.465 29.233 27.740 0.047 0.000 2.081 167 C HN 0.967 nan 8.230 nan 0.000 0.476 168 T N 4.056 118.688 114.554 0.130 0.000 2.848 168 T HA 0.321 4.668 4.350 -0.005 0.000 0.285 168 T C -1.166 173.596 174.700 0.103 0.000 0.995 168 T CA -0.377 61.803 62.100 0.132 0.000 0.970 168 T CB 1.139 70.082 68.868 0.126 0.000 0.976 168 T HN 0.675 nan 8.240 nan 0.000 0.441 169 D N 4.900 125.362 120.400 0.104 0.000 2.581 169 D HA 0.029 4.666 4.640 -0.005 0.000 0.238 169 D C -1.042 175.317 176.300 0.099 0.000 1.145 169 D CA -1.196 52.863 54.000 0.098 0.000 0.866 169 D CB 0.855 41.720 40.800 0.109 0.000 1.151 169 D HN 0.267 nan 8.370 nan 0.000 0.500 170 P HA -0.111 nan 4.420 nan 0.000 0.222 170 P C 0.211 177.579 177.300 0.113 0.000 1.153 170 P CA 0.714 63.871 63.100 0.094 0.000 0.798 170 P CB 0.727 32.476 31.700 0.081 0.000 0.796 171 Q N 1.048 120.917 119.800 0.115 0.000 2.271 171 Q HA 0.348 4.685 4.340 -0.005 0.000 0.258 171 Q C -2.205 173.892 176.000 0.162 0.000 0.936 171 Q CA -2.221 53.664 55.803 0.137 0.000 0.909 171 Q CB 1.794 30.605 28.738 0.121 0.000 1.253 171 Q HN 0.146 nan 8.270 nan 0.000 0.440 172 P HA 0.248 nan 4.420 nan 0.000 0.279 172 P C -1.269 176.194 177.300 0.272 0.000 1.276 172 P CA -0.502 62.759 63.100 0.269 0.000 0.801 172 P CB 0.740 32.626 31.700 0.309 0.000 1.127 173 L N -2.444 118.923 121.223 0.240 0.000 2.354 173 L HA 0.666 5.003 4.340 -0.005 0.000 0.264 173 L C -0.364 176.507 176.870 0.002 0.000 1.008 173 L CA -0.971 53.944 54.840 0.124 0.000 0.819 173 L CB 1.474 43.572 42.059 0.065 0.000 1.339 173 L HN 0.115 nan 8.230 nan 0.000 0.420 174 K N 1.200 121.531 120.400 -0.115 0.000 2.276 174 K HA 0.199 4.516 4.320 -0.005 0.000 0.283 174 K C 0.101 176.580 176.600 -0.202 0.000 1.044 174 K CA -0.156 55.954 56.287 -0.295 0.000 0.944 174 K CB 1.652 33.999 32.500 -0.256 0.000 1.012 174 K HN 0.731 nan 8.250 nan 0.000 0.472 175 E N 1.582 121.637 120.200 -0.242 0.000 2.216 175 E HA -0.127 4.220 4.350 -0.005 0.000 0.192 175 E C -0.198 176.313 176.600 -0.149 0.000 0.988 175 E CA 0.958 57.257 56.400 -0.168 0.000 0.834 175 E CB 0.354 29.951 29.700 -0.173 0.000 0.772 175 E HN 0.355 nan 8.360 nan 0.000 0.479 176 Q N -0.576 119.118 119.800 -0.177 0.000 2.674 176 Q HA 0.146 4.483 4.340 -0.005 0.000 0.249 176 Q C -2.167 173.752 176.000 -0.136 0.000 1.011 176 Q CA -1.564 54.155 55.803 -0.139 0.000 0.734 176 Q CB 1.651 30.307 28.738 -0.137 0.000 1.201 176 Q HN -0.054 nan 8.270 nan 0.000 0.498 177 P HA -0.299 nan 4.420 nan 0.000 0.216 177 P C 0.805 178.064 177.300 -0.068 0.000 1.154 177 P CA 1.698 64.748 63.100 -0.083 0.000 0.865 177 P CB 0.374 32.041 31.700 -0.055 0.000 0.789 178 A N -0.804 121.979 122.820 -0.063 0.000 1.858 178 A HA -0.122 4.195 4.320 -0.005 0.000 0.216 178 A C 1.158 178.706 177.584 -0.061 0.000 1.190 178 A CA 0.691 52.697 52.037 -0.051 0.000 0.617 178 A CB -1.570 17.403 19.000 -0.046 0.000 0.827 178 A HN 0.179 nan 8.150 nan 0.000 0.443 179 L N 0.724 121.898 121.223 -0.083 0.000 2.525 179 L HA 0.001 4.338 4.340 -0.005 0.000 0.278 179 L C 1.181 177.992 176.870 -0.099 0.000 1.218 179 L CA 0.809 55.592 54.840 -0.096 0.000 0.878 179 L CB -0.225 41.758 42.059 -0.126 0.000 1.127 179 L HN 0.488 nan 8.230 nan 0.000 0.492 180 N N 0.901 119.551 118.700 -0.082 0.000 2.039 180 N HA -0.145 4.592 4.740 -0.005 0.000 0.193 180 N C -0.260 175.205 175.510 -0.075 0.000 1.044 180 N CA 1.620 54.636 53.050 -0.057 0.000 0.847 180 N CB 0.162 38.627 38.487 -0.036 0.000 1.030 180 N HN 0.860 nan 8.380 nan 0.000 0.422 181 D N -0.256 120.047 120.400 -0.161 0.000 3.088 181 D HA 0.109 4.746 4.640 -0.005 0.000 0.310 181 D C -0.492 175.501 176.300 -0.511 0.000 1.351 181 D CA -0.384 53.428 54.000 -0.313 0.000 0.921 181 D CB 0.263 40.801 40.800 -0.436 0.000 1.045 181 D HN 0.040 nan 8.370 nan 0.000 0.504 182 S N 0.486 115.986 115.700 -0.333 0.000 2.569 182 S HA 0.095 4.562 4.470 -0.005 0.000 0.274 182 S C 0.774 175.147 174.600 -0.378 0.000 1.353 182 S CA -0.476 57.516 58.200 -0.347 0.000 1.023 182 S CB 0.751 63.762 63.200 -0.315 0.000 0.876 182 S HN 0.280 nan 8.310 nan 0.000 0.540 183 R N 0.928 121.250 120.500 -0.297 0.000 2.652 183 R HA 0.329 4.666 4.340 -0.005 0.000 0.272 183 R C -0.917 175.133 176.300 -0.417 0.000 1.162 183 R CA -0.133 55.865 56.100 -0.170 0.000 1.199 183 R CB 0.150 30.333 30.300 -0.195 0.000 1.166 183 R HN 0.682 nan 8.270 nan 0.000 0.597 184 Y N -1.498 118.514 120.300 -0.480 0.000 2.512 184 Y HA 0.535 5.082 4.550 -0.005 0.000 0.348 184 Y C -0.130 175.342 175.900 -0.714 0.000 0.990 184 Y CA -0.871 56.851 58.100 -0.630 0.000 1.033 184 Y CB 2.342 40.269 38.460 -0.888 0.000 1.259 184 Y HN 0.682 nan 8.280 nan 0.000 0.461 185 A N 2.090 124.844 122.820 -0.111 0.000 2.350 185 A HA 0.932 5.249 4.320 -0.005 0.000 0.318 185 A C -1.988 175.754 177.584 0.262 0.000 1.132 185 A CA -0.740 51.351 52.037 0.090 0.000 0.811 185 A CB 1.717 20.753 19.000 0.059 0.000 1.313 185 A HN 0.715 nan 8.150 nan 0.000 0.454 186 L N 0.613 122.033 121.223 0.328 0.000 2.611 186 L HA 0.604 4.941 4.340 -0.005 0.000 0.260 186 L C -0.373 176.610 176.870 0.188 0.000 0.924 186 L CA 0.207 55.215 54.840 0.281 0.000 0.901 186 L CB 2.136 44.420 42.059 0.376 0.000 1.369 186 L HN 1.024 nan 8.230 nan 0.000 0.415 187 S N 2.488 118.273 115.700 0.142 0.000 2.568 187 S HA 0.940 5.407 4.470 -0.005 0.000 0.302 187 S C -0.662 174.020 174.600 0.136 0.000 1.082 187 S CA -0.474 57.800 58.200 0.122 0.000 1.009 187 S CB 1.934 65.184 63.200 0.083 0.000 1.069 187 S HN 0.817 nan 8.310 nan 0.000 0.500 188 S N 0.365 116.175 115.700 0.183 0.000 2.595 188 S HA 0.817 5.284 4.470 -0.005 0.000 0.281 188 S C -1.595 173.215 174.600 0.351 0.000 1.117 188 S CA -0.885 57.485 58.200 0.282 0.000 0.873 188 S CB 1.136 64.536 63.200 0.333 0.000 1.108 188 S HN 0.812 nan 8.310 nan 0.000 0.477 189 R N 1.101 121.778 120.500 0.295 0.000 2.673 189 R HA 0.708 5.045 4.340 -0.005 0.000 0.281 189 R C -1.704 174.458 176.300 -0.230 0.000 0.991 189 R CA -0.661 55.480 56.100 0.068 0.000 0.896 189 R CB 1.525 31.815 30.300 -0.016 0.000 1.201 189 R HN 0.409 nan 8.270 nan 0.000 0.457 190 L N 1.292 122.131 121.223 -0.639 0.000 2.372 190 L HA 0.561 4.899 4.340 -0.005 0.000 0.274 190 L C -0.995 175.562 176.870 -0.522 0.000 0.988 190 L CA -0.354 53.972 54.840 -0.856 0.000 0.833 190 L CB 1.453 42.524 42.059 -1.646 0.000 1.236 190 L HN 0.583 nan 8.230 nan 0.000 0.410 191 R N 3.881 124.182 120.500 -0.332 0.000 2.460 191 R HA 0.851 5.188 4.340 -0.005 0.000 0.303 191 R C -1.017 175.170 176.300 -0.187 0.000 0.968 191 R CA -0.524 55.435 56.100 -0.236 0.000 0.889 191 R CB 1.567 31.771 30.300 -0.159 0.000 1.123 191 R HN 0.636 nan 8.270 nan 0.000 0.455 192 V N 0.148 119.987 119.914 -0.125 0.000 3.141 192 V HA 0.615 4.732 4.120 -0.005 0.000 0.312 192 V C -0.093 176.019 176.094 0.030 0.000 1.157 192 V CA -1.034 61.243 62.300 -0.040 0.000 1.041 192 V CB 1.701 33.606 31.823 0.136 0.000 1.071 192 V HN 0.893 nan 8.190 nan 0.000 0.441 193 S N 1.099 116.840 115.700 0.068 0.000 2.579 193 S HA 0.505 4.972 4.470 -0.005 0.000 0.275 193 S C 1.388 176.113 174.600 0.208 0.000 1.345 193 S CA 0.163 58.428 58.200 0.108 0.000 1.031 193 S CB 1.063 64.322 63.200 0.098 0.000 0.892 193 S HN 2.016 nan 8.310 nan 0.000 0.529 194 A N 2.874 125.793 122.820 0.164 0.000 1.908 194 A HA -0.065 4.252 4.320 -0.005 0.000 0.218 194 A C 2.299 180.039 177.584 0.261 0.000 1.181 194 A CA 2.236 54.399 52.037 0.211 0.000 0.627 194 A CB -2.009 17.077 19.000 0.144 0.000 0.818 194 A HN 0.947 nan 8.150 nan 0.000 0.445 195 T N -1.033 113.647 114.554 0.209 0.000 2.720 195 T HA -0.180 4.167 4.350 -0.005 0.000 0.268 195 T C 1.615 176.454 174.700 0.231 0.000 1.037 195 T CA 1.619 63.830 62.100 0.185 0.000 1.144 195 T CB -0.419 68.546 68.868 0.161 0.000 0.864 195 T HN 0.484 nan 8.240 nan 0.000 0.444 196 F N 0.454 120.499 119.950 0.158 0.000 2.146 196 F HA -0.016 4.510 4.527 -0.002 0.000 0.298 196 F C 2.292 178.271 175.800 0.298 0.000 1.096 196 F CA 1.084 59.203 58.000 0.198 0.000 1.275 196 F CB -0.151 38.975 39.000 0.209 0.000 1.008 196 F HN 0.275 nan 8.300 nan 0.000 0.480 197 W N 1.334 122.790 121.300 0.260 0.000 2.425 197 W HA -0.182 4.475 4.660 -0.006 0.000 0.277 197 W C 1.433 178.018 176.519 0.109 0.000 1.231 197 W CA 1.287 58.733 57.345 0.168 0.000 1.248 197 W CB -0.331 29.166 29.460 0.062 0.000 1.117 197 W HN 0.192 nan 8.180 nan 0.000 0.568 198 Q N 0.204 119.992 119.800 -0.021 0.000 2.451 198 Q HA -0.079 4.258 4.340 -0.005 0.000 0.206 198 Q C 0.638 176.535 176.000 -0.172 0.000 0.947 198 Q CA 0.206 55.929 55.803 -0.132 0.000 0.937 198 Q CB -0.237 28.519 28.738 0.030 0.000 1.025 198 Q HN -0.014 nan 8.270 nan 0.000 0.511 199 N N 1.457 120.048 118.700 -0.180 0.000 2.411 199 N HA 0.038 4.775 4.740 -0.005 0.000 0.259 199 N C -2.219 173.181 175.510 -0.183 0.000 1.103 199 N CA -1.778 51.169 53.050 -0.172 0.000 0.954 199 N CB 1.204 39.566 38.487 -0.207 0.000 1.085 199 N HN -0.095 nan 8.380 nan 0.000 0.485 200 P HA 0.106 nan 4.420 nan 0.000 0.245 200 P C 0.539 177.833 177.300 -0.009 0.000 1.212 200 P CA 0.506 63.547 63.100 -0.098 0.000 0.774 200 P CB 0.370 31.998 31.700 -0.120 0.000 0.999 201 R N -1.192 119.307 120.500 -0.000 0.000 2.397 201 R HA 0.215 4.552 4.340 -0.005 0.000 0.241 201 R C -0.062 176.340 176.300 0.171 0.000 0.914 201 R CA -0.057 56.096 56.100 0.088 0.000 1.071 201 R CB 0.007 30.308 30.300 0.001 0.000 1.116 201 R HN 0.202 nan 8.270 nan 0.000 0.524 202 N N 1.348 120.050 118.700 0.004 0.000 2.455 202 N HA 0.058 4.795 4.740 -0.005 0.000 0.280 202 N C -0.819 174.493 175.510 -0.330 0.000 1.055 202 N CA 0.040 52.911 53.050 -0.298 0.000 0.961 202 N CB 1.105 39.168 38.487 -0.705 0.000 1.121 202 N HN 0.145 nan 8.380 nan 0.000 0.476 203 H N 2.328 120.906 119.070 -0.819 0.000 2.538 203 H HA 0.386 4.939 4.556 -0.005 0.000 0.353 203 H C -1.262 173.567 175.328 -0.831 0.000 1.109 203 H CA -0.538 54.828 56.048 -1.136 0.000 1.192 203 H CB 0.760 29.553 29.762 -1.614 0.000 1.555 203 H HN 0.334 nan 8.280 nan 0.000 0.518 204 F N 4.292 123.796 119.950 -0.742 0.000 2.460 204 F HA 0.352 4.876 4.527 -0.006 0.000 0.341 204 F C 0.359 175.930 175.800 -0.381 0.000 1.130 204 F CA -0.791 57.045 58.000 -0.273 0.000 0.962 204 F CB 1.451 40.507 39.000 0.094 0.000 1.171 204 F HN 0.378 nan 8.300 nan 0.000 0.436 205 R N 2.809 123.290 120.500 -0.032 0.000 2.514 205 R HA 0.707 5.044 4.340 -0.005 0.000 0.301 205 R C -1.509 174.857 176.300 0.109 0.000 0.962 205 R CA -0.449 55.649 56.100 -0.003 0.000 0.882 205 R CB 1.497 31.793 30.300 -0.006 0.000 1.143 205 R HN 0.815 nan 8.270 nan 0.000 0.452 206 c N 4.254 122.757 118.600 -0.161 0.000 2.303 206 c HA 0.456 5.023 4.570 -0.005 0.000 0.326 206 c C -0.736 173.176 174.090 -0.297 0.000 1.285 206 c CA -0.228 55.766 56.329 -0.557 0.000 1.675 206 c CB 0.773 42.742 42.510 -0.903 0.000 2.289 206 c HN 0.951 nan 8.230 nan 0.000 0.512 207 Q N 4.483 124.146 119.800 -0.229 0.000 2.292 207 Q HA 0.695 5.032 4.340 -0.005 0.000 0.270 207 Q C -1.821 174.110 176.000 -0.116 0.000 1.024 207 Q CA -0.424 55.316 55.803 -0.105 0.000 0.768 207 Q CB 1.828 30.586 28.738 0.035 0.000 1.250 207 Q HN 0.675 nan 8.270 nan 0.000 0.447 208 V N 3.903 123.731 119.914 -0.144 0.000 2.407 208 V HA 0.301 4.418 4.120 -0.005 0.000 0.291 208 V C -0.720 175.274 176.094 -0.167 0.000 1.018 208 V CA -0.730 61.471 62.300 -0.166 0.000 0.842 208 V CB 1.624 33.321 31.823 -0.209 0.000 0.996 208 V HN 0.768 nan 8.190 nan 0.000 0.426 209 Q N 4.192 123.884 119.800 -0.179 0.000 2.331 209 Q HA 0.488 4.825 4.340 -0.005 0.000 0.257 209 Q C -1.328 174.451 176.000 -0.369 0.000 0.957 209 Q CA -0.149 55.481 55.803 -0.287 0.000 0.923 209 Q CB 1.211 29.772 28.738 -0.296 0.000 1.212 209 Q HN 0.613 nan 8.270 nan 0.000 0.443 210 F N 4.611 124.244 119.950 -0.529 0.000 2.420 210 F HA 0.482 5.006 4.527 -0.005 0.000 0.342 210 F C -1.557 173.911 175.800 -0.553 0.000 1.113 210 F CA -0.794 56.935 58.000 -0.452 0.000 1.059 210 F CB 0.824 39.647 39.000 -0.295 0.000 1.128 210 F HN 0.540 nan 8.300 nan 0.000 0.475 211 Y N 5.160 124.824 120.300 -1.059 0.000 2.369 211 Y HA 0.581 5.128 4.550 -0.005 0.000 0.337 211 Y C 0.602 175.938 175.900 -0.940 0.000 0.961 211 Y CA -0.376 57.244 58.100 -0.800 0.000 1.186 211 Y CB 1.173 39.196 38.460 -0.727 0.000 1.139 211 Y HN 0.763 nan 8.280 nan 0.000 0.494 212 G N 2.265 110.800 108.800 -0.441 0.000 3.211 212 G HA2 0.586 4.543 3.960 -0.005 0.000 0.167 212 G HA3 0.586 4.543 3.960 -0.005 0.000 0.167 212 G C -0.596 174.287 174.900 -0.028 0.000 1.212 212 G CA -1.054 43.931 45.100 -0.191 0.000 0.928 212 G HN 0.444 nan 8.290 nan 0.000 0.607 213 L N 0.689 121.914 121.223 0.004 0.000 2.476 213 L HA 0.411 4.748 4.340 -0.005 0.000 0.255 213 L C 0.783 177.652 176.870 -0.001 0.000 1.218 213 L CA -0.498 54.345 54.840 0.004 0.000 0.819 213 L CB 1.044 43.087 42.059 -0.026 0.000 1.119 213 L HN 0.564 nan 8.230 nan 0.000 0.485 214 S N -1.420 114.290 115.700 0.016 0.000 2.718 214 S HA 0.223 4.690 4.470 -0.005 0.000 0.300 214 S C 0.492 175.100 174.600 0.014 0.000 1.117 214 S CA -0.878 57.333 58.200 0.018 0.000 1.002 214 S CB 1.633 64.851 63.200 0.030 0.000 1.092 214 S HN 0.643 nan 8.310 nan 0.000 0.542 215 E N 0.237 120.445 120.200 0.013 0.000 2.396 215 E HA -0.146 4.201 4.350 -0.005 0.000 0.200 215 E C 0.631 177.247 176.600 0.026 0.000 1.023 215 E CA 0.777 57.185 56.400 0.014 0.000 0.857 215 E CB -0.084 29.623 29.700 0.012 0.000 0.775 215 E HN 0.482 nan 8.360 nan 0.000 0.525 216 N N 0.378 119.096 118.700 0.031 0.000 2.322 216 N HA -0.010 4.727 4.740 -0.005 0.000 0.181 216 N C -0.549 174.991 175.510 0.050 0.000 1.088 216 N CA 0.277 53.349 53.050 0.036 0.000 0.885 216 N CB 0.483 38.988 38.487 0.030 0.000 1.013 216 N HN 0.075 nan 8.380 nan 0.000 0.472 217 D N 1.621 122.058 120.400 0.063 0.000 2.264 217 D HA 0.079 4.716 4.640 -0.005 0.000 0.250 217 D C 0.258 176.633 176.300 0.126 0.000 1.113 217 D CA 0.059 54.114 54.000 0.092 0.000 0.871 217 D CB 1.671 42.535 40.800 0.107 0.000 1.167 217 D HN 0.083 nan 8.370 nan 0.000 0.447 218 E N 1.273 121.550 120.200 0.127 0.000 2.418 218 E HA 0.088 4.436 4.350 -0.005 0.000 0.261 218 E C -0.775 175.985 176.600 0.267 0.000 1.070 218 E CA 0.026 56.512 56.400 0.143 0.000 0.931 218 E CB 1.048 30.799 29.700 0.085 0.000 0.954 218 E HN 0.405 nan 8.360 nan 0.000 0.439 219 W N 2.887 124.188 121.300 0.003 0.000 3.405 219 W HA 0.162 4.819 4.660 -0.005 0.000 0.329 219 W C -1.029 175.487 176.519 -0.005 0.000 1.142 219 W CA -0.421 56.922 57.345 -0.003 0.000 1.235 219 W CB 1.707 31.164 29.460 -0.005 0.000 1.341 219 W HN 0.512 nan 8.180 nan 0.000 0.481 220 T N 1.966 116.164 114.554 -0.594 0.000 2.969 220 T HA 0.026 4.373 4.350 -0.005 0.000 0.250 220 T C 0.632 175.043 174.700 -0.482 0.000 1.021 220 T CA 0.158 62.020 62.100 -0.396 0.000 1.003 220 T CB 0.386 69.085 68.868 -0.281 0.000 1.040 220 T HN 0.254 nan 8.240 nan 0.000 0.492 221 Q N 2.256 121.498 119.800 -0.930 0.000 2.421 221 Q HA 0.131 4.468 4.340 -0.005 0.000 0.255 221 Q C 0.477 176.399 176.000 -0.131 0.000 1.013 221 Q CA 0.013 55.492 55.803 -0.540 0.000 0.895 221 Q CB 0.576 28.892 28.738 -0.703 0.000 1.271 221 Q HN 0.190 nan 8.270 nan 0.000 0.460 222 D N 1.141 121.519 120.400 -0.036 0.000 2.106 222 D HA -0.161 4.476 4.640 -0.005 0.000 0.191 222 D C 0.882 177.265 176.300 0.138 0.000 0.997 222 D CA 1.380 55.409 54.000 0.048 0.000 0.834 222 D CB -0.088 40.732 40.800 0.034 0.000 0.956 222 D HN 0.554 nan 8.370 nan 0.000 0.448 223 R N 0.900 121.511 120.500 0.185 0.000 2.863 223 R HA 0.369 4.706 4.340 -0.005 0.000 0.273 223 R C 0.123 176.591 176.300 0.280 0.000 1.057 223 R CA -0.375 55.851 56.100 0.210 0.000 1.191 223 R CB 0.296 30.718 30.300 0.202 0.000 1.104 223 R HN -0.049 nan 8.270 nan 0.000 0.519 224 A N 1.665 124.558 122.820 0.122 0.000 2.565 224 A HA -0.017 4.300 4.320 -0.005 0.000 0.237 224 A C 0.181 177.636 177.584 -0.215 0.000 1.053 224 A CA -0.005 52.034 52.037 0.003 0.000 0.755 224 A CB 0.035 19.003 19.000 -0.054 0.000 0.980 224 A HN 0.748 nan 8.150 nan 0.000 0.506 225 K N 4.110 124.199 120.400 -0.518 0.000 2.436 225 K HA 0.105 4.422 4.320 -0.005 0.000 0.282 225 K C -2.102 174.039 176.600 -0.765 0.000 1.044 225 K CA -1.114 54.357 56.287 -1.360 0.000 1.028 225 K CB 0.439 32.365 32.500 -0.957 0.000 0.919 225 K HN 0.448 nan 8.250 nan 0.000 0.474 226 P HA 0.010 nan 4.420 nan 0.000 0.237 226 P C -0.078 177.158 177.300 -0.108 0.000 1.788 226 P CA -0.328 62.570 63.100 -0.337 0.000 1.061 226 P CB -0.157 31.375 31.700 -0.280 0.000 1.967 227 V N -0.148 119.695 119.914 -0.118 0.000 3.133 227 V HA 0.331 4.448 4.120 -0.005 0.000 0.305 227 V C 0.695 176.818 176.094 0.049 0.000 1.084 227 V CA -0.369 61.903 62.300 -0.047 0.000 1.089 227 V CB -0.373 31.402 31.823 -0.080 0.000 1.073 227 V HN 0.183 nan 8.190 nan 0.000 0.477 228 T N 4.201 118.750 114.554 -0.009 0.000 2.933 228 T HA 0.329 4.676 4.350 -0.005 0.000 0.306 228 T C -0.011 174.646 174.700 -0.071 0.000 1.045 228 T CA 0.713 62.765 62.100 -0.080 0.000 1.143 228 T CB -0.397 68.409 68.868 -0.103 0.000 1.003 228 T HN 1.105 nan 8.240 nan 0.000 0.540 229 Q N 1.744 121.486 119.800 -0.097 0.000 2.721 229 Q HA 0.471 4.808 4.340 -0.005 0.000 0.282 229 Q C -1.865 174.055 176.000 -0.134 0.000 0.932 229 Q CA -0.959 54.786 55.803 -0.097 0.000 0.816 229 Q CB 0.941 29.644 28.738 -0.058 0.000 1.506 229 Q HN 0.518 nan 8.270 nan 0.000 0.399 230 I N 1.908 122.397 120.570 -0.135 0.000 2.336 230 I HA 0.497 4.664 4.170 -0.005 0.000 0.292 230 I C -0.731 175.310 176.117 -0.126 0.000 0.991 230 I CA -1.044 60.170 61.300 -0.142 0.000 1.227 230 I CB 1.789 39.702 38.000 -0.145 0.000 1.366 230 I HN 0.417 nan 8.210 nan 0.000 0.466 231 V N 5.123 124.958 119.914 -0.132 0.000 2.769 231 V HA 0.637 4.754 4.120 -0.005 0.000 0.312 231 V C -0.252 175.768 176.094 -0.124 0.000 1.061 231 V CA -0.383 61.844 62.300 -0.121 0.000 0.931 231 V CB 2.028 33.774 31.823 -0.128 0.000 1.010 231 V HN 0.825 nan 8.190 nan 0.000 0.433 232 S N 1.053 116.689 115.700 -0.107 0.000 2.638 232 S HA 0.969 5.436 4.470 -0.005 0.000 0.274 232 S C -0.716 173.833 174.600 -0.085 0.000 1.157 232 S CA -0.363 57.771 58.200 -0.110 0.000 0.826 232 S CB 2.118 65.252 63.200 -0.110 0.000 1.139 232 S HN 1.353 nan 8.310 nan 0.000 0.474 233 A N 1.188 123.955 122.820 -0.087 0.000 2.594 233 A HA 0.800 5.117 4.320 -0.005 0.000 0.295 233 A C -1.520 176.040 177.584 -0.040 0.000 1.071 233 A CA -0.782 51.220 52.037 -0.058 0.000 0.685 233 A CB 1.517 20.471 19.000 -0.077 0.000 1.285 233 A HN 0.846 nan 8.150 nan 0.000 0.405 234 E N 0.669 120.869 120.200 -0.000 0.000 2.367 234 E HA 0.793 5.140 4.350 -0.005 0.000 0.273 234 E C -0.768 175.864 176.600 0.053 0.000 0.903 234 E CA -0.838 55.548 56.400 -0.024 0.000 0.764 234 E CB 2.261 31.955 29.700 -0.009 0.000 1.252 234 E HN 1.343 nan 8.360 nan 0.000 0.446 235 A N 1.986 124.859 122.820 0.088 0.000 2.454 235 A HA 0.643 4.961 4.320 -0.005 0.000 0.302 235 A C -1.917 175.784 177.584 0.195 0.000 1.079 235 A CA -0.874 51.313 52.037 0.250 0.000 0.731 235 A CB 0.795 20.055 19.000 0.433 0.000 1.299 235 A HN 0.616 nan 8.150 nan 0.000 0.413 236 W N 0.823 122.270 121.300 0.245 0.000 2.496 236 W HA 0.538 5.195 4.660 -0.004 0.000 0.327 236 W C 0.935 177.341 176.519 -0.189 0.000 1.086 236 W CA 0.207 57.616 57.345 0.107 0.000 1.222 236 W CB 1.496 30.979 29.460 0.038 0.000 1.304 236 W HN 1.018 nan 8.180 nan 0.000 0.547 237 G N 2.246 110.934 108.800 -0.187 0.000 2.554 237 G HA2 0.373 4.330 3.960 -0.005 0.000 0.238 237 G HA3 0.373 4.330 3.960 -0.005 0.000 0.238 237 G C -0.492 173.998 174.900 -0.683 0.000 1.259 237 G CA -0.601 43.839 45.100 -1.100 0.000 0.843 237 G HN 0.500 nan 8.290 nan 0.000 0.582 238 R N 0.405 120.402 120.500 -0.839 0.000 2.637 238 R HA 0.503 4.840 4.340 -0.005 0.000 0.291 238 R C 0.921 177.092 176.300 -0.215 0.000 0.963 238 R CA -0.327 55.584 56.100 -0.315 0.000 0.901 238 R CB 1.981 32.225 30.300 -0.094 0.000 1.160 238 R HN 0.526 nan 8.270 nan 0.000 0.457 239 A N 1.864 124.616 122.820 -0.112 0.000 1.935 239 A HA -0.050 4.267 4.320 -0.005 0.000 0.214 239 A C 0.369 177.945 177.584 -0.014 0.000 1.178 239 A CA 0.981 52.979 52.037 -0.064 0.000 0.640 239 A CB -0.284 18.682 19.000 -0.057 0.000 0.825 239 A HN 0.799 nan 8.150 nan 0.000 0.447 240 D N 0.000 120.401 120.400 0.002 0.000 6.856 240 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 240 D CA 0.000 54.020 54.000 0.033 0.000 0.868 240 D CB 0.000 40.817 40.800 0.028 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683