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 1zi6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEGISIQS YDGHTFGALV GSPAKAPAPV IVIAQEIFGV NAFMRETVSW DATA SEQUENCE LVDQGYAAVC PDLYARQAPG TALDPQDERQ REQAYKLWQA FDMEAGVGDL DATA SEQUENCE EAAIRYARHQ PYSNGKVGLV GYSLGGALAF LVAAKGYVDR AVGYYGVGLE DATA SEQUENCE KQLNKVPEVK HPALFHMGGQ DHFVPAPSRQ LITEGFGANP LLQVHWYEEA DATA SEQUENCE GHSFARTSSS GYVASAAALA NERTLDFLAP LQS 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 0.029 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 L N 0.790 122.032 121.223 0.031 0.000 2.327 2 L HA 0.751 5.093 4.340 0.003 0.000 0.258 2 L C 0.095 176.982 176.870 0.028 0.000 1.024 2 L CA -0.957 53.904 54.840 0.034 0.000 0.825 2 L CB 2.446 44.531 42.059 0.044 0.000 1.386 2 L HN 0.836 nan 8.230 nan 0.000 0.417 3 T N 0.833 115.404 114.554 0.029 0.000 2.727 3 T HA 0.129 4.481 4.350 0.003 0.000 0.295 3 T C -0.068 174.646 174.700 0.025 0.000 0.915 3 T CA -0.310 61.808 62.100 0.030 0.000 1.066 3 T CB -0.005 68.889 68.868 0.043 0.000 0.891 3 T HN 0.398 nan 8.240 nan 0.000 0.516 4 E N 1.617 121.830 120.200 0.022 0.000 2.502 4 E HA 0.230 4.582 4.350 0.003 0.000 0.261 4 E C 1.347 177.956 176.600 0.015 0.000 0.974 4 E CA 0.841 57.251 56.400 0.017 0.000 0.936 4 E CB 0.307 30.016 29.700 0.016 0.000 0.926 4 E HN 0.967 nan 8.360 nan 0.000 0.459 5 G N 3.107 111.911 108.800 0.006 0.000 2.241 5 G HA2 -0.235 3.727 3.960 0.003 0.000 0.244 5 G HA3 -0.235 3.727 3.960 0.003 0.000 0.244 5 G C 0.267 175.163 174.900 -0.006 0.000 0.998 5 G CA -0.300 44.802 45.100 0.003 0.000 0.621 5 G HN 0.453 nan 8.290 nan 0.000 0.519 6 I N 1.849 122.413 120.570 -0.011 0.000 2.416 6 I HA 0.587 4.759 4.170 0.003 0.000 0.288 6 I C 0.349 176.389 176.117 -0.128 0.000 1.051 6 I CA 0.078 61.353 61.300 -0.041 0.000 1.375 6 I CB 1.160 39.142 38.000 -0.031 0.000 1.407 6 I HN 0.161 nan 8.210 nan 0.000 0.516 7 S N 7.381 122.971 115.700 -0.184 0.000 2.571 7 S HA 0.736 5.208 4.470 0.003 0.000 0.284 7 S C -0.808 173.545 174.600 -0.412 0.000 1.128 7 S CA -0.537 57.499 58.200 -0.273 0.000 0.970 7 S CB 1.109 64.204 63.200 -0.175 0.000 1.039 7 S HN 0.403 nan 8.310 nan 0.000 0.485 8 I N 3.417 123.572 120.570 -0.691 0.000 2.569 8 I HA 0.468 4.639 4.170 0.003 0.000 0.296 8 I C -0.275 175.343 176.117 -0.832 0.000 1.028 8 I CA -0.644 60.179 61.300 -0.796 0.000 1.082 8 I CB 2.228 39.573 38.000 -1.092 0.000 1.264 8 I HN 0.547 nan 8.210 nan 0.000 0.429 9 Q N 3.686 123.238 119.800 -0.412 0.000 2.333 9 Q HA 0.438 4.779 4.340 0.003 0.000 0.267 9 Q C -0.904 175.079 176.000 -0.028 0.000 1.012 9 Q CA -0.355 55.318 55.803 -0.216 0.000 0.824 9 Q CB 2.154 30.818 28.738 -0.124 0.000 1.290 9 Q HN 0.715 nan 8.270 nan 0.000 0.449 10 S N 1.893 117.679 115.700 0.143 0.000 2.669 10 S HA 0.095 4.567 4.470 0.003 0.000 0.270 10 S C 0.592 175.303 174.600 0.185 0.000 1.225 10 S CA -0.352 58.012 58.200 0.274 0.000 0.991 10 S CB 0.432 63.889 63.200 0.428 0.000 0.987 10 S HN 0.758 nan 8.310 nan 0.000 0.552 11 Y N 1.902 122.254 120.300 0.087 0.000 2.151 11 Y HA -0.190 4.362 4.550 0.003 0.000 0.284 11 Y C 1.880 177.816 175.900 0.059 0.000 1.166 11 Y CA 2.619 60.751 58.100 0.054 0.000 1.163 11 Y CB -0.258 38.225 38.460 0.038 0.000 0.974 11 Y HN 0.810 nan 8.280 nan 0.000 0.511 12 D N -1.172 119.341 120.400 0.189 0.000 2.352 12 D HA 0.094 4.736 4.640 0.003 0.000 0.232 12 D C 1.772 178.097 176.300 0.042 0.000 1.055 12 D CA 0.934 54.992 54.000 0.096 0.000 0.891 12 D CB -0.356 40.542 40.800 0.163 0.000 0.897 12 D HN 0.543 nan 8.370 nan 0.000 0.529 13 G N -0.145 108.674 108.800 0.031 0.000 2.234 13 G HA2 -0.292 3.670 3.960 0.003 0.000 0.235 13 G HA3 -0.292 3.670 3.960 0.003 0.000 0.235 13 G C 0.204 175.152 174.900 0.082 0.000 0.997 13 G CA 0.158 45.271 45.100 0.022 0.000 0.623 13 G HN 0.728 nan 8.290 nan 0.000 0.514 14 H N 2.262 121.375 119.070 0.071 0.000 2.928 14 H HA 0.432 4.990 4.556 0.003 0.000 0.338 14 H C 0.511 175.932 175.328 0.156 0.000 1.047 14 H CA 1.436 57.553 56.048 0.116 0.000 1.435 14 H CB 0.647 30.498 29.762 0.148 0.000 1.428 14 H HN 0.449 nan 8.280 nan 0.000 0.590 15 T N 3.080 117.341 114.554 -0.488 0.000 2.912 15 T HA 0.586 4.938 4.350 0.003 0.000 0.288 15 T C -0.657 173.759 174.700 -0.473 0.000 1.030 15 T CA -0.838 60.996 62.100 -0.444 0.000 1.020 15 T CB 1.571 70.274 68.868 -0.275 0.000 1.056 15 T HN 0.525 nan 8.240 nan 0.000 0.480 16 F N -1.502 118.248 119.950 -0.333 0.000 2.693 16 F HA 0.819 5.348 4.527 0.003 0.000 0.309 16 F C 0.058 175.789 175.800 -0.115 0.000 1.129 16 F CA -1.402 56.490 58.000 -0.179 0.000 0.948 16 F CB 0.743 39.706 39.000 -0.061 0.000 1.315 16 F HN 0.915 nan 8.300 nan 0.000 0.447 17 G N -0.091 108.781 108.800 0.121 0.000 2.543 17 G HA2 0.797 4.759 3.960 0.003 0.000 0.290 17 G HA3 0.797 4.759 3.960 0.003 0.000 0.290 17 G C -1.373 173.589 174.900 0.103 0.000 1.310 17 G CA -0.360 44.759 45.100 0.032 0.000 1.025 17 G HN 1.473 nan 8.290 nan 0.000 0.502 18 A N -1.497 121.344 122.820 0.036 0.000 2.608 18 A HA 0.566 4.887 4.320 0.003 0.000 0.292 18 A C -1.733 175.875 177.584 0.041 0.000 1.066 18 A CA -0.571 51.499 52.037 0.055 0.000 0.676 18 A CB 1.540 20.544 19.000 0.006 0.000 1.277 18 A HN 1.358 nan 8.150 nan 0.000 0.413 19 L N 1.466 122.718 121.223 0.047 0.000 2.272 19 L HA 0.741 5.083 4.340 0.003 0.000 0.289 19 L C -1.040 175.861 176.870 0.052 0.000 1.032 19 L CA -0.194 54.668 54.840 0.038 0.000 0.810 19 L CB 1.263 43.335 42.059 0.021 0.000 1.205 19 L HN 0.493 nan 8.230 nan 0.000 0.422 20 V N 4.267 124.217 119.914 0.061 0.000 2.604 20 V HA 0.761 4.883 4.120 0.003 0.000 0.305 20 V C 0.372 176.486 176.094 0.034 0.000 1.043 20 V CA -0.421 61.932 62.300 0.087 0.000 0.888 20 V CB 1.700 33.621 31.823 0.163 0.000 0.995 20 V HN 0.893 nan 8.190 nan 0.000 0.429 21 G N 2.342 111.137 108.800 -0.009 0.000 2.533 21 G HA2 0.543 4.505 3.960 0.003 0.000 0.310 21 G HA3 0.543 4.505 3.960 0.003 0.000 0.310 21 G C -0.020 174.760 174.900 -0.201 0.000 1.266 21 G CA -0.301 44.757 45.100 -0.070 0.000 0.967 21 G HN 0.828 nan 8.290 nan 0.000 0.493 22 S N 3.557 119.108 115.700 -0.247 0.000 2.593 22 S HA 0.547 5.018 4.470 0.003 0.000 0.269 22 S C -2.082 172.294 174.600 -0.375 0.000 1.334 22 S CA -1.004 56.882 58.200 -0.524 0.000 1.015 22 S CB 1.527 64.550 63.200 -0.295 0.000 0.912 22 S HN 0.496 nan 8.310 nan 0.000 0.541 23 P HA 0.310 nan 4.420 nan 0.000 0.277 23 P C 0.595 177.808 177.300 -0.145 0.000 1.240 23 P CA -0.481 62.479 63.100 -0.233 0.000 0.798 23 P CB 0.800 32.375 31.700 -0.210 0.000 0.979 24 A N 1.590 124.343 122.820 -0.111 0.000 1.940 24 A HA -0.132 4.190 4.320 0.003 0.000 0.219 24 A C 1.093 178.638 177.584 -0.065 0.000 1.176 24 A CA 1.858 53.849 52.037 -0.078 0.000 0.631 24 A CB -0.624 18.334 19.000 -0.070 0.000 0.814 24 A HN 0.534 nan 8.150 nan 0.000 0.446 25 K N -1.452 118.905 120.400 -0.072 0.000 2.468 25 K HA 0.691 5.013 4.320 0.003 0.000 0.252 25 K C -1.063 175.508 176.600 -0.048 0.000 0.932 25 K CA 0.072 56.327 56.287 -0.053 0.000 0.794 25 K CB 1.597 34.064 32.500 -0.055 0.000 1.241 25 K HN 0.282 nan 8.250 nan 0.000 0.428 26 A N 4.149 126.958 122.820 -0.018 0.000 2.311 26 A HA 0.828 5.150 4.320 0.003 0.000 0.334 26 A C -2.278 175.305 177.584 -0.001 0.000 1.139 26 A CA -1.352 50.692 52.037 0.011 0.000 0.830 26 A CB 0.209 19.249 19.000 0.066 0.000 1.234 26 A HN 0.736 nan 8.150 nan 0.000 0.483 27 P HA 0.603 nan 4.420 nan 0.000 0.274 27 P C -0.644 176.654 177.300 -0.003 0.000 1.256 27 P CA -0.034 63.078 63.100 0.020 0.000 0.795 27 P CB 1.383 33.086 31.700 0.006 0.000 1.038 28 A N 0.689 123.523 122.820 0.023 0.000 2.605 28 A HA 0.651 4.973 4.320 0.003 0.000 0.294 28 A C -3.017 174.584 177.584 0.029 0.000 1.062 28 A CA -1.317 50.704 52.037 -0.026 0.000 0.682 28 A CB 1.127 20.084 19.000 -0.072 0.000 1.278 28 A HN 0.372 nan 8.150 nan 0.000 0.410 29 P HA 0.421 nan 4.420 nan 0.000 0.274 29 P C -0.610 176.793 177.300 0.173 0.000 1.237 29 P CA -0.086 63.071 63.100 0.096 0.000 0.793 29 P CB 0.908 32.689 31.700 0.135 0.000 0.977 30 V N 3.268 123.269 119.914 0.144 0.000 2.459 30 V HA 0.303 4.425 4.120 0.003 0.000 0.295 30 V C 0.291 176.440 176.094 0.091 0.000 1.029 30 V CA -0.677 61.712 62.300 0.147 0.000 0.874 30 V CB 1.492 33.414 31.823 0.166 0.000 0.985 30 V HN 0.350 nan 8.190 nan 0.000 0.438 31 I N 5.018 125.619 120.570 0.053 0.000 2.321 31 I HA 0.364 4.536 4.170 0.003 0.000 0.291 31 I C 0.101 176.234 176.117 0.026 0.000 0.998 31 I CA -0.614 60.673 61.300 -0.022 0.000 1.227 31 I CB 1.556 39.462 38.000 -0.157 0.000 1.368 31 I HN 0.249 nan 8.210 nan 0.000 0.466 32 V N 7.837 127.775 119.914 0.041 0.000 2.432 32 V HA 0.353 4.475 4.120 0.003 0.000 0.275 32 V C 0.379 176.503 176.094 0.051 0.000 1.043 32 V CA -0.395 61.947 62.300 0.070 0.000 0.925 32 V CB 1.536 33.413 31.823 0.090 0.000 0.985 32 V HN 0.420 nan 8.190 nan 0.000 0.466 33 I N 4.468 125.073 120.570 0.058 0.000 2.354 33 I HA 0.596 4.768 4.170 0.003 0.000 0.292 33 I C 0.423 176.581 176.117 0.067 0.000 0.989 33 I CA -0.380 60.961 61.300 0.067 0.000 1.188 33 I CB 1.630 39.672 38.000 0.069 0.000 1.342 33 I HN 0.633 nan 8.210 nan 0.000 0.457 34 A N 6.727 129.589 122.820 0.070 0.000 2.260 34 A HA 0.467 4.789 4.320 0.003 0.000 0.308 34 A C 0.061 177.675 177.584 0.050 0.000 1.254 34 A CA -0.624 51.437 52.037 0.040 0.000 0.874 34 A CB 0.373 19.395 19.000 0.036 0.000 1.153 34 A HN 0.789 nan 8.150 nan 0.000 0.527 35 Q N 2.452 122.233 119.800 -0.031 0.000 2.524 35 Q HA 0.233 4.575 4.340 0.003 0.000 0.246 35 Q C -0.200 175.742 176.000 -0.096 0.000 1.063 35 Q CA 0.016 55.786 55.803 -0.056 0.000 0.945 35 Q CB 0.743 29.373 28.738 -0.179 0.000 1.292 35 Q HN 0.723 nan 8.270 nan 0.000 0.518 36 E N 0.299 120.472 120.200 -0.046 0.000 4.127 36 E HA 0.073 4.425 4.350 0.003 0.000 0.334 36 E C 0.995 177.362 176.600 -0.388 0.000 1.483 36 E CA -0.048 56.278 56.400 -0.124 0.000 1.817 36 E CB 0.218 29.959 29.700 0.068 0.000 1.406 36 E HN 0.752 nan 8.360 nan 0.000 0.813 37 I N -2.035 118.160 120.570 -0.626 0.000 3.749 37 I HA 0.105 4.277 4.170 0.003 0.000 0.314 37 I C 0.252 176.011 176.117 -0.597 0.000 1.267 37 I CA 0.420 61.268 61.300 -0.753 0.000 1.169 37 I CB -0.026 37.373 38.000 -1.002 0.000 1.009 37 I HN 0.193 nan 8.210 nan 0.000 0.444 38 F N 2.176 122.073 119.950 -0.088 0.000 2.639 38 F HA 0.599 5.128 4.527 0.003 0.000 0.302 38 F C 1.503 177.334 175.800 0.051 0.000 1.097 38 F CA 0.125 58.133 58.000 0.013 0.000 1.294 38 F CB 0.009 38.982 39.000 -0.044 0.000 1.027 38 F HN 0.311 nan 8.300 nan 0.000 0.550 39 G N 0.240 109.069 108.800 0.048 0.000 2.584 39 G HA2 -0.172 3.790 3.960 0.003 0.000 0.229 39 G HA3 -0.172 3.790 3.960 0.003 0.000 0.229 39 G C -0.923 173.982 174.900 0.009 0.000 1.320 39 G CA -0.664 44.449 45.100 0.023 0.000 0.891 39 G HN -0.007 nan 8.290 nan 0.000 0.573 40 V N 2.975 122.910 119.914 0.036 0.000 2.304 40 V HA 0.531 4.653 4.120 0.003 0.000 0.262 40 V C 0.474 176.589 176.094 0.034 0.000 1.061 40 V CA 0.183 62.496 62.300 0.022 0.000 0.872 40 V CB 0.113 31.952 31.823 0.026 0.000 1.077 40 V HN 1.096 nan 8.190 nan 0.000 0.480 41 N N 4.458 123.176 118.700 0.031 0.000 3.369 41 N HA 0.552 5.293 4.740 0.003 0.000 0.362 41 N C 1.153 176.660 175.510 -0.005 0.000 1.523 41 N CA -0.136 52.929 53.050 0.025 0.000 0.684 41 N CB 0.909 39.423 38.487 0.045 0.000 1.796 41 N HN 0.231 nan 8.380 nan 0.000 0.641 42 A N -0.309 122.503 122.820 -0.013 0.000 1.908 42 A HA -0.089 4.233 4.320 0.003 0.000 0.218 42 A C 1.913 179.471 177.584 -0.044 0.000 1.181 42 A CA 1.552 53.570 52.037 -0.032 0.000 0.627 42 A CB -1.253 17.723 19.000 -0.040 0.000 0.818 42 A HN 0.557 nan 8.150 nan 0.000 0.445 43 F N 0.066 119.922 119.950 -0.156 0.000 2.186 43 F HA -0.150 4.379 4.527 0.003 0.000 0.299 43 F C 2.206 177.891 175.800 -0.191 0.000 1.090 43 F CA 1.630 59.502 58.000 -0.212 0.000 1.307 43 F CB -0.187 38.652 39.000 -0.269 0.000 1.019 43 F HN 0.087 nan 8.300 nan 0.000 0.489 44 M N 0.042 119.499 119.600 -0.238 0.000 2.117 44 M HA -0.185 4.297 4.480 0.003 0.000 0.262 44 M C 2.416 178.578 176.300 -0.230 0.000 1.065 44 M CA 1.502 56.641 55.300 -0.268 0.000 1.114 44 M CB -1.331 31.213 32.600 -0.094 0.000 1.361 44 M HN 0.197 nan 8.290 nan 0.000 0.408 45 R N 0.696 121.106 120.500 -0.151 0.000 2.096 45 R HA -0.166 4.176 4.340 0.003 0.000 0.235 45 R C 1.790 178.013 176.300 -0.130 0.000 1.127 45 R CA 1.612 57.649 56.100 -0.105 0.000 0.968 45 R CB -0.063 30.199 30.300 -0.064 0.000 0.861 45 R HN 0.456 nan 8.270 nan 0.000 0.440 46 E N -0.898 119.183 120.200 -0.199 0.000 2.150 46 E HA -0.111 4.241 4.350 0.003 0.000 0.193 46 E C 1.730 178.214 176.600 -0.195 0.000 0.985 46 E CA 1.727 58.013 56.400 -0.190 0.000 0.814 46 E CB 0.111 29.667 29.700 -0.239 0.000 0.752 46 E HN 0.361 nan 8.360 nan 0.000 0.466 47 T N 0.308 114.645 114.554 -0.361 0.000 2.812 47 T HA -0.080 4.271 4.350 0.003 0.000 0.264 47 T C 2.063 176.778 174.700 0.025 0.000 1.042 47 T CA 0.671 62.662 62.100 -0.182 0.000 1.140 47 T CB -0.082 68.511 68.868 -0.458 0.000 0.870 47 T HN -0.028 nan 8.240 nan 0.000 0.445 48 V N 1.480 121.362 119.914 -0.053 0.000 2.287 48 V HA -0.189 3.933 4.120 0.003 0.000 0.248 48 V C 2.737 178.837 176.094 0.010 0.000 1.053 48 V CA 2.033 64.323 62.300 -0.018 0.000 1.027 48 V CB -0.818 30.987 31.823 -0.030 0.000 0.646 48 V HN 0.499 nan 8.190 nan 0.000 0.447 49 S N -1.297 114.413 115.700 0.015 0.000 2.359 49 S HA -0.279 4.192 4.470 0.003 0.000 0.224 49 S C 1.673 176.341 174.600 0.114 0.000 1.035 49 S CA 2.113 60.337 58.200 0.040 0.000 1.018 49 S CB -0.500 62.713 63.200 0.021 0.000 0.876 49 S HN 0.739 nan 8.310 nan 0.000 0.448 50 W N 1.985 123.246 121.300 -0.065 0.000 2.333 50 W HA -0.058 4.603 4.660 0.003 0.000 0.316 50 W C 1.758 178.287 176.519 0.017 0.000 1.215 50 W CA 1.464 58.790 57.345 -0.031 0.000 1.278 50 W CB -0.827 28.600 29.460 -0.055 0.000 1.154 50 W HN 0.318 nan 8.180 nan 0.000 0.486 51 L N -0.015 121.135 121.223 -0.121 0.000 2.141 51 L HA -0.208 4.134 4.340 0.003 0.000 0.209 51 L C 2.306 179.145 176.870 -0.053 0.000 1.094 51 L CA 1.054 55.721 54.840 -0.288 0.000 0.763 51 L CB -1.149 40.764 42.059 -0.244 0.000 0.908 51 L HN -0.137 nan 8.230 nan 0.000 0.437 52 V N -0.354 119.541 119.914 -0.032 0.000 2.427 52 V HA -0.262 3.859 4.120 0.003 0.000 0.248 52 V C 1.978 178.044 176.094 -0.047 0.000 1.051 52 V CA 1.737 64.013 62.300 -0.039 0.000 1.048 52 V CB -0.478 31.317 31.823 -0.047 0.000 0.666 52 V HN 0.418 nan 8.190 nan 0.000 0.456 53 D N -0.469 119.917 120.400 -0.024 0.000 2.219 53 D HA -0.113 4.529 4.640 0.003 0.000 0.205 53 D C 2.148 178.424 176.300 -0.041 0.000 0.970 53 D CA 0.821 54.816 54.000 -0.008 0.000 0.851 53 D CB -0.136 40.700 40.800 0.060 0.000 0.943 53 D HN 0.391 nan 8.370 nan 0.000 0.488 54 Q N -0.620 119.126 119.800 -0.089 0.000 2.403 54 Q HA 0.204 4.546 4.340 0.003 0.000 0.203 54 Q C 1.042 176.935 176.000 -0.178 0.000 0.932 54 Q CA 0.487 56.233 55.803 -0.095 0.000 0.945 54 Q CB 1.011 29.666 28.738 -0.139 0.000 1.045 54 Q HN 0.341 nan 8.270 nan 0.000 0.511 55 G N 0.002 108.676 108.800 -0.209 0.000 2.138 55 G HA2 -0.227 3.734 3.960 0.003 0.000 0.193 55 G HA3 -0.227 3.734 3.960 0.003 0.000 0.193 55 G C -0.404 174.161 174.900 -0.559 0.000 0.998 55 G CA -0.374 44.507 45.100 -0.365 0.000 0.668 55 G HN 0.247 nan 8.290 nan 0.000 0.516 56 Y N 0.114 120.326 120.300 -0.147 0.000 2.631 56 Y HA 0.786 5.338 4.550 0.003 0.000 0.328 56 Y C 0.692 176.502 175.900 -0.151 0.000 1.118 56 Y CA -0.249 57.771 58.100 -0.134 0.000 1.206 56 Y CB 1.577 39.947 38.460 -0.150 0.000 1.337 56 Y HN 0.414 nan 8.280 nan 0.000 0.515 57 A N 0.560 123.400 122.820 0.033 0.000 2.281 57 A HA 0.928 5.250 4.320 0.003 0.000 0.329 57 A C -1.056 176.528 177.584 0.001 0.000 1.122 57 A CA -0.186 51.776 52.037 -0.124 0.000 0.850 57 A CB 0.597 19.424 19.000 -0.287 0.000 1.207 57 A HN 0.879 nan 8.150 nan 0.000 0.495 58 A N -0.065 122.742 122.820 -0.022 0.000 2.515 58 A HA 0.686 5.008 4.320 0.003 0.000 0.298 58 A C -1.421 176.209 177.584 0.077 0.000 1.059 58 A CA -0.422 51.632 52.037 0.030 0.000 0.698 58 A CB 1.580 20.579 19.000 -0.001 0.000 1.289 58 A HN 1.323 nan 8.150 nan 0.000 0.404 59 V N 0.685 120.662 119.914 0.105 0.000 2.525 59 V HA 0.454 4.576 4.120 0.003 0.000 0.299 59 V C -0.790 175.362 176.094 0.096 0.000 1.034 59 V CA -0.554 61.828 62.300 0.138 0.000 0.863 59 V CB 1.407 33.365 31.823 0.225 0.000 0.999 59 V HN 1.131 nan 8.190 nan 0.000 0.423 60 C N 9.092 128.436 119.300 0.074 0.000 2.294 60 C HA 0.661 5.123 4.460 0.003 0.000 0.319 60 C C -2.412 172.623 174.990 0.074 0.000 1.164 60 C CA -1.954 57.098 59.018 0.057 0.000 1.497 60 C CB 0.877 28.631 27.740 0.024 0.000 2.061 60 C HN 0.724 nan 8.230 nan 0.000 0.438 61 P HA 0.159 nan 4.420 nan 0.000 0.275 61 P C -0.728 176.626 177.300 0.090 0.000 1.228 61 P CA 0.177 63.379 63.100 0.171 0.000 0.786 61 P CB 0.764 32.606 31.700 0.237 0.000 0.927 62 D N 2.238 122.736 120.400 0.163 0.000 2.498 62 D HA 0.067 4.709 4.640 0.003 0.000 0.229 62 D C 1.207 177.521 176.300 0.023 0.000 1.188 62 D CA 0.056 54.120 54.000 0.105 0.000 1.028 62 D CB -0.615 40.295 40.800 0.184 0.000 1.087 62 D HN 0.214 nan 8.370 nan 0.000 0.510 63 L N 2.247 123.439 121.223 -0.053 0.000 2.275 63 L HA -0.143 4.199 4.340 0.003 0.000 0.215 63 L C 1.033 178.057 176.870 0.257 0.000 1.119 63 L CA 0.618 55.457 54.840 -0.002 0.000 0.790 63 L CB -0.279 41.780 42.059 -0.001 0.000 0.919 63 L HN 0.418 nan 8.230 nan 0.000 0.443 64 Y N -0.209 120.183 120.300 0.155 0.000 2.462 64 Y HA 0.174 4.726 4.550 0.003 0.000 0.293 64 Y C 2.168 178.153 175.900 0.143 0.000 1.195 64 Y CA -0.363 57.848 58.100 0.186 0.000 1.276 64 Y CB -0.850 37.686 38.460 0.127 0.000 1.082 64 Y HN 0.057 nan 8.280 nan 0.000 0.514 65 A N -0.022 122.976 122.820 0.296 0.000 2.067 65 A HA -0.140 4.182 4.320 0.003 0.000 0.219 65 A C 2.283 180.029 177.584 0.270 0.000 1.158 65 A CA 0.875 53.089 52.037 0.295 0.000 0.661 65 A CB -0.312 18.909 19.000 0.368 0.000 0.801 65 A HN 0.377 nan 8.150 nan 0.000 0.452 66 R N -0.791 119.763 120.500 0.089 0.000 2.237 66 R HA -0.084 4.258 4.340 0.003 0.000 0.219 66 R C 1.970 178.266 176.300 -0.006 0.000 1.080 66 R CA 1.481 57.503 56.100 -0.130 0.000 0.995 66 R CB -0.098 30.009 30.300 -0.321 0.000 0.875 66 R HN 0.695 nan 8.270 nan 0.000 0.462 67 Q N -1.048 118.789 119.800 0.061 0.000 2.387 67 Q HA 0.259 4.601 4.340 0.003 0.000 0.212 67 Q C -0.184 175.846 176.000 0.050 0.000 0.925 67 Q CA 0.518 56.343 55.803 0.037 0.000 0.901 67 Q CB 1.071 29.814 28.738 0.009 0.000 1.020 67 Q HN 0.169 nan 8.270 nan 0.000 0.545 68 A N 1.528 124.402 122.820 0.089 0.000 2.562 68 A HA 0.418 4.740 4.320 0.003 0.000 0.297 68 A C -2.824 174.840 177.584 0.134 0.000 1.100 68 A CA -1.062 51.027 52.037 0.087 0.000 0.914 68 A CB 0.561 19.591 19.000 0.049 0.000 1.490 68 A HN -0.121 nan 8.150 nan 0.000 0.391 69 P HA 0.346 nan 4.420 nan 0.000 0.266 69 P C 1.182 178.558 177.300 0.126 0.000 1.195 69 P CA 2.114 65.304 63.100 0.151 0.000 0.768 69 P CB 0.760 32.538 31.700 0.129 0.000 0.838 70 G N 1.176 110.055 108.800 0.132 0.000 2.143 70 G HA2 -0.224 3.738 3.960 0.003 0.000 0.248 70 G HA3 -0.224 3.738 3.960 0.003 0.000 0.248 70 G C 0.267 175.236 174.900 0.114 0.000 0.991 70 G CA -0.034 45.130 45.100 0.108 0.000 0.689 70 G HN 0.598 nan 8.290 nan 0.000 0.522 71 T N 0.865 115.512 114.554 0.155 0.000 2.888 71 T HA 0.540 4.892 4.350 0.003 0.000 0.301 71 T C 0.482 175.276 174.700 0.158 0.000 1.001 71 T CA 1.105 63.306 62.100 0.168 0.000 1.147 71 T CB 1.315 70.336 68.868 0.254 0.000 0.931 71 T HN 1.615 nan 8.240 nan 0.000 0.541 72 A N 4.682 127.579 122.820 0.129 0.000 2.684 72 A HA 0.599 4.921 4.320 0.003 0.000 0.289 72 A C -0.683 176.962 177.584 0.102 0.000 1.139 72 A CA -0.684 51.418 52.037 0.108 0.000 0.793 72 A CB 0.505 19.547 19.000 0.070 0.000 1.334 72 A HN 0.759 nan 8.150 nan 0.000 0.408 73 L N 1.206 122.516 121.223 0.144 0.000 2.331 73 L HA 0.507 4.849 4.340 0.003 0.000 0.275 73 L C -0.270 176.618 176.870 0.030 0.000 1.022 73 L CA -1.001 53.916 54.840 0.129 0.000 0.812 73 L CB 1.697 43.903 42.059 0.245 0.000 1.257 73 L HN 0.649 nan 8.230 nan 0.000 0.435 74 D N 3.503 123.888 120.400 -0.024 0.000 2.316 74 D HA 0.157 4.799 4.640 0.003 0.000 0.245 74 D C -1.669 174.487 176.300 -0.240 0.000 1.171 74 D CA -2.080 51.846 54.000 -0.123 0.000 0.856 74 D CB 1.556 42.316 40.800 -0.068 0.000 1.090 74 D HN 0.193 nan 8.370 nan 0.000 0.476 75 P HA -0.102 nan 4.420 nan 0.000 0.230 75 P C 0.674 177.771 177.300 -0.339 0.000 1.158 75 P CA 0.880 63.509 63.100 -0.786 0.000 0.769 75 P CB 0.402 31.441 31.700 -1.102 0.000 0.807 76 Q N -0.902 118.770 119.800 -0.214 0.000 2.356 76 Q HA 0.048 4.390 4.340 0.003 0.000 0.205 76 Q C 0.619 176.586 176.000 -0.055 0.000 0.901 76 Q CA 0.003 55.737 55.803 -0.114 0.000 0.938 76 Q CB 0.310 28.987 28.738 -0.103 0.000 1.081 76 Q HN 0.286 nan 8.270 nan 0.000 0.517 77 D N 0.706 121.078 120.400 -0.045 0.000 2.280 77 D HA 0.019 4.661 4.640 0.003 0.000 0.243 77 D C 0.137 176.459 176.300 0.037 0.000 1.129 77 D CA 0.061 54.060 54.000 -0.002 0.000 0.848 77 D CB 1.169 41.969 40.800 0.001 0.000 1.107 77 D HN 0.099 nan 8.370 nan 0.000 0.471 78 E N 2.623 122.851 120.200 0.048 0.000 2.077 78 E HA -0.203 4.149 4.350 0.003 0.000 0.193 78 E C 1.949 178.609 176.600 0.100 0.000 0.989 78 E CA 0.573 57.022 56.400 0.082 0.000 0.800 78 E CB 0.187 29.929 29.700 0.069 0.000 0.746 78 E HN 0.360 nan 8.360 nan 0.000 0.452 79 R N 1.669 122.215 120.500 0.076 0.000 2.081 79 R HA -0.181 4.161 4.340 0.003 0.000 0.235 79 R C 1.766 178.125 176.300 0.099 0.000 1.131 79 R CA 1.780 57.928 56.100 0.080 0.000 0.960 79 R CB -0.294 30.041 30.300 0.057 0.000 0.856 79 R HN 0.315 nan 8.270 nan 0.000 0.436 80 Q N -0.221 119.635 119.800 0.094 0.000 2.172 80 Q HA -0.032 4.310 4.340 0.003 0.000 0.200 80 Q C 2.332 178.437 176.000 0.176 0.000 0.964 80 Q CA 1.193 57.066 55.803 0.116 0.000 0.855 80 Q CB -0.009 28.784 28.738 0.092 0.000 0.918 80 Q HN 0.360 nan 8.270 nan 0.000 0.444 81 R N 0.750 121.368 120.500 0.196 0.000 2.096 81 R HA -0.140 4.202 4.340 0.003 0.000 0.235 81 R C 1.986 178.444 176.300 0.264 0.000 1.127 81 R CA 1.322 57.586 56.100 0.272 0.000 0.968 81 R CB -0.062 30.411 30.300 0.289 0.000 0.861 81 R HN 0.342 nan 8.270 nan 0.000 0.440 82 E N 0.432 120.790 120.200 0.263 0.000 2.085 82 E HA -0.275 4.077 4.350 0.003 0.000 0.194 82 E C 2.020 178.745 176.600 0.209 0.000 0.994 82 E CA 1.315 57.880 56.400 0.276 0.000 0.801 82 E CB -0.034 29.770 29.700 0.175 0.000 0.743 82 E HN 0.169 nan 8.360 nan 0.000 0.453 83 Q N 0.993 120.878 119.800 0.142 0.000 2.124 83 Q HA -0.129 4.213 4.340 0.003 0.000 0.202 83 Q C 1.918 177.957 176.000 0.065 0.000 0.977 83 Q CA 1.793 57.651 55.803 0.091 0.000 0.850 83 Q CB -0.295 28.486 28.738 0.072 0.000 0.901 83 Q HN 0.243 nan 8.270 nan 0.000 0.429 84 A N -0.664 122.193 122.820 0.061 0.000 1.902 84 A HA -0.161 4.161 4.320 0.003 0.000 0.217 84 A C 1.798 179.365 177.584 -0.029 0.000 1.181 84 A CA 1.446 53.447 52.037 -0.061 0.000 0.623 84 A CB -0.986 17.849 19.000 -0.275 0.000 0.818 84 A HN 0.545 nan 8.150 nan 0.000 0.443 85 Y N -0.010 120.362 120.300 0.121 0.000 2.274 85 Y HA -0.152 4.400 4.550 0.003 0.000 0.290 85 Y C 2.390 178.373 175.900 0.139 0.000 1.145 85 Y CA 1.715 59.938 58.100 0.206 0.000 1.203 85 Y CB -0.210 38.358 38.460 0.180 0.000 0.984 85 Y HN 0.341 nan 8.280 nan 0.000 0.533 86 K N 0.333 120.865 120.400 0.219 0.000 2.057 86 K HA -0.138 4.184 4.320 0.003 0.000 0.206 86 K C 1.872 178.504 176.600 0.054 0.000 1.050 86 K CA 1.156 57.507 56.287 0.107 0.000 0.935 86 K CB -0.325 32.215 32.500 0.066 0.000 0.715 86 K HN 0.278 nan 8.250 nan 0.000 0.439 87 L N -0.273 120.937 121.223 -0.023 0.000 2.046 87 L HA -0.186 4.156 4.340 0.003 0.000 0.208 87 L C 2.404 179.307 176.870 0.054 0.000 1.077 87 L CA 1.045 55.770 54.840 -0.192 0.000 0.747 87 L CB -0.534 41.080 42.059 -0.742 0.000 0.896 87 L HN 0.428 nan 8.230 nan 0.000 0.432 88 W N 1.287 122.577 121.300 -0.017 0.000 2.358 88 W HA -0.230 4.432 4.660 0.003 0.000 0.303 88 W C 2.613 179.223 176.519 0.152 0.000 1.208 88 W CA 1.616 59.024 57.345 0.105 0.000 1.274 88 W CB -0.501 28.986 29.460 0.045 0.000 1.138 88 W HN 0.161 nan 8.180 nan 0.000 0.515 89 Q N 0.831 120.656 119.800 0.042 0.000 2.181 89 Q HA -0.105 4.237 4.340 0.003 0.000 0.205 89 Q C 2.020 178.010 176.000 -0.017 0.000 0.980 89 Q CA 2.600 58.322 55.803 -0.135 0.000 0.862 89 Q CB -0.862 27.828 28.738 -0.080 0.000 0.905 89 Q HN 0.218 nan 8.270 nan 0.000 0.429 90 A N -1.042 121.818 122.820 0.065 0.000 2.218 90 A HA 0.135 4.457 4.320 0.003 0.000 0.209 90 A C 0.303 177.967 177.584 0.133 0.000 1.168 90 A CA -0.454 51.621 52.037 0.065 0.000 0.804 90 A CB -0.484 18.536 19.000 0.032 0.000 0.834 90 A HN 0.392 nan 8.150 nan 0.000 0.482 91 F N 1.492 121.490 119.950 0.080 0.000 2.538 91 F HA 0.255 4.783 4.527 0.003 0.000 0.371 91 F C 0.197 176.056 175.800 0.099 0.000 1.087 91 F CA -0.925 57.166 58.000 0.150 0.000 1.250 91 F CB 0.533 39.733 39.000 0.334 0.000 1.110 91 F HN 0.105 nan 8.300 nan 0.000 0.570 92 D N 7.470 127.512 120.400 -0.596 0.000 2.393 92 D HA 0.053 4.694 4.640 0.003 0.000 0.232 92 D C 1.075 177.048 176.300 -0.546 0.000 1.192 92 D CA -0.169 53.581 54.000 -0.416 0.000 0.882 92 D CB 0.690 41.281 40.800 -0.348 0.000 1.038 92 D HN 0.547 nan 8.370 nan 0.000 0.499 93 M N 2.376 121.897 119.600 -0.132 0.000 2.117 93 M HA -0.141 4.340 4.480 0.003 0.000 0.262 93 M C 1.775 178.082 176.300 0.013 0.000 1.065 93 M CA 1.209 56.553 55.300 0.072 0.000 1.114 93 M CB -0.661 32.062 32.600 0.205 0.000 1.361 93 M HN 0.544 nan 8.290 nan 0.000 0.408 94 E N 0.290 120.477 120.200 -0.022 0.000 2.106 94 E HA -0.123 4.229 4.350 0.003 0.000 0.192 94 E C 1.954 178.539 176.600 -0.026 0.000 0.984 94 E CA 1.241 57.641 56.400 -0.000 0.000 0.806 94 E CB 0.102 29.800 29.700 -0.003 0.000 0.750 94 E HN 0.439 nan 8.360 nan 0.000 0.458 95 A N 0.543 123.296 122.820 -0.113 0.000 1.969 95 A HA -0.019 4.302 4.320 0.003 0.000 0.218 95 A C 2.346 179.859 177.584 -0.118 0.000 1.169 95 A CA 1.384 53.348 52.037 -0.121 0.000 0.635 95 A CB -0.896 17.981 19.000 -0.204 0.000 0.810 95 A HN 0.436 nan 8.150 nan 0.000 0.445 96 G N -0.485 108.211 108.800 -0.174 0.000 2.408 96 G HA2 -0.086 3.876 3.960 0.003 0.000 0.217 96 G HA3 -0.086 3.876 3.960 0.003 0.000 0.217 96 G C 1.480 176.450 174.900 0.117 0.000 1.150 96 G CA 1.154 46.279 45.100 0.041 0.000 0.776 96 G HN 0.289 nan 8.290 nan 0.000 0.542 97 V N 1.555 121.546 119.914 0.128 0.000 2.343 97 V HA -0.091 4.031 4.120 0.003 0.000 0.247 97 V C 3.114 179.317 176.094 0.180 0.000 1.051 97 V CA 2.047 64.452 62.300 0.174 0.000 1.036 97 V CB -0.963 30.959 31.823 0.165 0.000 0.654 97 V HN 0.437 nan 8.190 nan 0.000 0.451 98 G N -0.575 108.297 108.800 0.120 0.000 2.408 98 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 98 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 98 G C 1.230 176.199 174.900 0.114 0.000 1.150 98 G CA 0.927 46.091 45.100 0.107 0.000 0.776 98 G HN 0.500 nan 8.290 nan 0.000 0.542 99 D N 0.415 120.858 120.400 0.072 0.000 2.144 99 D HA -0.024 4.618 4.640 0.003 0.000 0.200 99 D C 2.619 178.985 176.300 0.111 0.000 0.978 99 D CA 0.328 54.343 54.000 0.024 0.000 0.833 99 D CB -0.177 40.384 40.800 -0.397 0.000 0.961 99 D HN 0.280 nan 8.370 nan 0.000 0.470 100 L N 0.863 122.140 121.223 0.090 0.000 2.093 100 L HA -0.124 4.218 4.340 0.003 0.000 0.208 100 L C 2.458 179.401 176.870 0.121 0.000 1.085 100 L CA 0.920 55.838 54.840 0.130 0.000 0.755 100 L CB -0.290 41.858 42.059 0.149 0.000 0.904 100 L HN 0.004 nan 8.230 nan 0.000 0.435 101 E N 0.886 121.115 120.200 0.050 0.000 2.085 101 E HA -0.255 4.097 4.350 0.003 0.000 0.194 101 E C 2.092 178.639 176.600 -0.087 0.000 0.994 101 E CA 1.621 57.884 56.400 -0.229 0.000 0.801 101 E CB 0.103 29.447 29.700 -0.593 0.000 0.743 101 E HN 0.442 nan 8.360 nan 0.000 0.453 102 A N 1.076 123.938 122.820 0.070 0.000 1.930 102 A HA 0.023 4.344 4.320 0.003 0.000 0.217 102 A C 2.418 180.100 177.584 0.164 0.000 1.175 102 A CA 1.839 53.957 52.037 0.135 0.000 0.627 102 A CB -0.584 18.557 19.000 0.236 0.000 0.815 102 A HN 0.362 nan 8.150 nan 0.000 0.443 103 A N -0.107 122.852 122.820 0.232 0.000 1.930 103 A HA -0.028 4.294 4.320 0.003 0.000 0.217 103 A C 2.083 179.780 177.584 0.188 0.000 1.175 103 A CA 1.396 53.560 52.037 0.212 0.000 0.627 103 A CB -0.539 18.606 19.000 0.241 0.000 0.815 103 A HN 0.486 nan 8.150 nan 0.000 0.443 104 I N -0.896 119.746 120.570 0.119 0.000 2.202 104 I HA -0.260 3.912 4.170 0.003 0.000 0.242 104 I C 2.771 178.900 176.117 0.020 0.000 1.091 104 I CA 1.310 62.650 61.300 0.066 0.000 1.368 104 I CB -0.303 37.726 38.000 0.048 0.000 1.058 104 I HN 0.276 nan 8.210 nan 0.000 0.410 105 R N -0.298 120.215 120.500 0.021 0.000 2.091 105 R HA -0.240 4.101 4.340 0.003 0.000 0.238 105 R C 2.406 178.729 176.300 0.038 0.000 1.136 105 R CA 1.952 58.058 56.100 0.011 0.000 0.959 105 R CB -0.679 29.664 30.300 0.072 0.000 0.856 105 R HN 0.362 nan 8.270 nan 0.000 0.437 106 Y N 1.220 121.512 120.300 -0.013 0.000 2.128 106 Y HA -0.262 4.290 4.550 0.003 0.000 0.284 106 Y C 2.260 178.126 175.900 -0.057 0.000 1.154 106 Y CA 1.540 59.634 58.100 -0.010 0.000 1.149 106 Y CB -0.333 38.119 38.460 -0.013 0.000 0.976 106 Y HN 0.065 nan 8.280 nan 0.000 0.505 107 A N 0.716 123.577 122.820 0.067 0.000 2.019 107 A HA -0.156 4.166 4.320 0.003 0.000 0.219 107 A C 2.236 179.707 177.584 -0.187 0.000 1.164 107 A CA 1.457 53.478 52.037 -0.027 0.000 0.644 107 A CB -0.524 18.531 19.000 0.092 0.000 0.805 107 A HN 0.513 nan 8.150 nan 0.000 0.449 108 R N -0.923 119.377 120.500 -0.333 0.000 2.189 108 R HA -0.040 4.302 4.340 0.003 0.000 0.218 108 R C 0.302 176.258 176.300 -0.572 0.000 1.074 108 R CA 1.024 56.817 56.100 -0.510 0.000 0.991 108 R CB -0.177 29.637 30.300 -0.811 0.000 0.883 108 R HN 0.646 nan 8.270 nan 0.000 0.457 109 H N -0.035 118.920 119.070 -0.192 0.000 2.469 109 H HA 0.246 4.804 4.556 0.003 0.000 0.286 109 H C 0.168 175.281 175.328 -0.358 0.000 1.106 109 H CA -0.261 55.650 56.048 -0.229 0.000 1.055 109 H CB 0.495 30.151 29.762 -0.178 0.000 1.618 109 H HN -0.034 nan 8.280 nan 0.000 0.559 110 Q N 0.709 120.246 119.800 -0.438 0.000 2.312 110 Q HA 0.146 4.488 4.340 0.003 0.000 0.236 110 Q C -1.333 174.346 176.000 -0.536 0.000 0.965 110 Q CA -2.065 53.323 55.803 -0.692 0.000 0.894 110 Q CB 0.922 28.875 28.738 -1.307 0.000 1.225 110 Q HN 0.106 nan 8.270 nan 0.000 0.478 111 P HA -0.160 nan 4.420 nan 0.000 0.216 111 P C 0.807 178.006 177.300 -0.169 0.000 1.150 111 P CA 1.490 64.444 63.100 -0.244 0.000 0.837 111 P CB -0.090 31.516 31.700 -0.157 0.000 0.786 112 Y N -1.817 118.452 120.300 -0.051 0.000 2.561 112 Y HA 0.230 4.782 4.550 0.003 0.000 0.291 112 Y C 0.555 176.427 175.900 -0.048 0.000 1.141 112 Y CA -0.892 57.181 58.100 -0.045 0.000 1.303 112 Y CB -1.772 36.665 38.460 -0.039 0.000 1.015 112 Y HN -0.263 nan 8.280 nan 0.000 0.547 113 S N 3.083 118.773 115.700 -0.017 0.000 2.549 113 S HA -0.030 4.442 4.470 0.003 0.000 0.283 113 S C 1.020 175.623 174.600 0.005 0.000 1.320 113 S CA -0.100 58.113 58.200 0.021 0.000 1.058 113 S CB 0.298 63.438 63.200 -0.102 0.000 0.882 113 S HN 0.703 nan 8.310 nan 0.000 0.498 114 N N 1.519 120.228 118.700 0.016 0.000 2.322 114 N HA 0.123 4.865 4.740 0.003 0.000 0.194 114 N C 1.043 176.542 175.510 -0.018 0.000 1.126 114 N CA 0.606 53.653 53.050 -0.005 0.000 0.845 114 N CB -0.051 38.431 38.487 -0.008 0.000 0.976 114 N HN 0.881 nan 8.380 nan 0.000 0.475 115 G N -0.385 108.395 108.800 -0.033 0.000 2.234 115 G HA2 -0.244 3.718 3.960 0.003 0.000 0.235 115 G HA3 -0.244 3.718 3.960 0.003 0.000 0.235 115 G C -0.190 174.678 174.900 -0.054 0.000 0.997 115 G CA 0.033 45.104 45.100 -0.050 0.000 0.623 115 G HN 0.369 nan 8.290 nan 0.000 0.514 116 K N 0.506 120.887 120.400 -0.032 0.000 2.130 116 K HA 0.723 5.045 4.320 0.003 0.000 0.268 116 K C -0.335 176.256 176.600 -0.015 0.000 0.983 116 K CA -0.458 55.811 56.287 -0.029 0.000 0.893 116 K CB 2.518 35.009 32.500 -0.015 0.000 1.066 116 K HN 0.229 nan 8.250 nan 0.000 0.450 117 V N 0.820 120.718 119.914 -0.026 0.000 2.760 117 V HA 0.576 4.698 4.120 0.003 0.000 0.309 117 V C 0.258 176.344 176.094 -0.014 0.000 1.077 117 V CA -0.961 61.334 62.300 -0.009 0.000 0.910 117 V CB 2.116 33.928 31.823 -0.018 0.000 1.008 117 V HN 0.936 nan 8.190 nan 0.000 0.424 118 G N 2.278 111.073 108.800 -0.009 0.000 2.685 118 G HA2 0.828 4.790 3.960 0.003 0.000 0.298 118 G HA3 0.828 4.790 3.960 0.003 0.000 0.298 118 G C -1.790 173.105 174.900 -0.008 0.000 1.277 118 G CA -0.767 44.319 45.100 -0.024 0.000 0.986 118 G HN 0.759 nan 8.290 nan 0.000 0.487 119 L N 0.211 121.435 121.223 0.001 0.000 2.436 119 L HA 0.769 5.111 4.340 0.003 0.000 0.268 119 L C -1.340 175.519 176.870 -0.017 0.000 0.974 119 L CA -0.723 54.123 54.840 0.010 0.000 0.826 119 L CB 2.242 44.327 42.059 0.044 0.000 1.291 119 L HN 0.350 nan 8.230 nan 0.000 0.406 120 V N 3.939 123.837 119.914 -0.025 0.000 2.531 120 V HA 0.861 4.983 4.120 0.003 0.000 0.301 120 V C 0.206 176.241 176.094 -0.099 0.000 1.034 120 V CA -0.199 62.058 62.300 -0.072 0.000 0.865 120 V CB 1.637 33.444 31.823 -0.027 0.000 0.995 120 V HN 0.892 nan 8.190 nan 0.000 0.424 121 G N 2.964 111.649 108.800 -0.192 0.000 2.563 121 G HA2 0.732 4.694 3.960 0.003 0.000 0.302 121 G HA3 0.732 4.694 3.960 0.003 0.000 0.302 121 G C -2.081 172.613 174.900 -0.343 0.000 1.301 121 G CA -0.494 44.527 45.100 -0.133 0.000 0.965 121 G HN 0.440 nan 8.290 nan 0.000 0.480 122 Y N 0.755 121.009 120.300 -0.078 0.000 2.391 122 Y HA 0.592 5.144 4.550 0.003 0.000 0.341 122 Y C 1.044 176.872 175.900 -0.120 0.000 0.965 122 Y CA 0.309 58.293 58.100 -0.193 0.000 1.067 122 Y CB 2.293 40.666 38.460 -0.146 0.000 1.199 122 Y HN 0.953 nan 8.280 nan 0.000 0.450 123 S N 1.208 116.935 115.700 0.045 0.000 4.151 123 S HA -0.353 4.119 4.470 0.003 0.000 0.603 123 S C 1.305 175.866 174.600 -0.064 0.000 1.878 123 S CA 1.797 60.055 58.200 0.097 0.000 4.246 123 S CB -1.236 62.036 63.200 0.120 0.000 0.211 123 S HN 0.938 nan 8.310 nan 0.000 0.469 124 L N 2.823 123.881 121.223 -0.276 0.000 2.043 124 L HA 0.131 4.473 4.340 0.003 0.000 0.212 124 L C 2.436 179.229 176.870 -0.128 0.000 1.075 124 L CA 3.251 57.899 54.840 -0.319 0.000 0.752 124 L CB -1.395 40.304 42.059 -0.601 0.000 0.891 124 L HN 0.738 nan 8.230 nan 0.000 0.432 125 G N -1.429 107.310 108.800 -0.101 0.000 2.471 125 G HA2 -0.112 3.850 3.960 0.003 0.000 0.219 125 G HA3 -0.112 3.850 3.960 0.003 0.000 0.219 125 G C 1.464 176.383 174.900 0.032 0.000 1.125 125 G CA 0.467 45.554 45.100 -0.021 0.000 0.775 125 G HN 0.623 nan 8.290 nan 0.000 0.548 126 G N 0.959 109.774 108.800 0.025 0.000 2.403 126 G HA2 0.113 4.075 3.960 0.003 0.000 0.216 126 G HA3 0.113 4.075 3.960 0.003 0.000 0.216 126 G C 1.968 177.001 174.900 0.222 0.000 1.154 126 G CA 1.328 46.485 45.100 0.095 0.000 0.784 126 G HN 0.546 nan 8.290 nan 0.000 0.538 127 A N 0.577 123.493 122.820 0.159 0.000 1.898 127 A HA 0.162 4.484 4.320 0.003 0.000 0.216 127 A C 2.390 180.116 177.584 0.236 0.000 1.181 127 A CA 1.044 53.193 52.037 0.188 0.000 0.620 127 A CB -0.365 18.732 19.000 0.162 0.000 0.819 127 A HN 0.333 nan 8.150 nan 0.000 0.442 128 L N -0.708 120.630 121.223 0.191 0.000 2.093 128 L HA -0.160 4.182 4.340 0.003 0.000 0.208 128 L C 3.052 180.043 176.870 0.202 0.000 1.085 128 L CA 0.910 55.866 54.840 0.193 0.000 0.755 128 L CB -0.474 41.683 42.059 0.163 0.000 0.904 128 L HN 0.426 nan 8.230 nan 0.000 0.435 129 A N -0.178 122.778 122.820 0.226 0.000 1.902 129 A HA -0.274 4.047 4.320 0.003 0.000 0.217 129 A C 2.172 179.982 177.584 0.376 0.000 1.181 129 A CA 1.578 53.759 52.037 0.239 0.000 0.623 129 A CB -0.811 18.302 19.000 0.187 0.000 0.818 129 A HN 0.400 nan 8.150 nan 0.000 0.443 130 F N 0.594 120.754 119.950 0.350 0.000 2.134 130 F HA -0.107 4.421 4.527 0.003 0.000 0.299 130 F C 1.893 177.756 175.800 0.105 0.000 1.097 130 F CA 1.536 59.678 58.000 0.235 0.000 1.264 130 F CB -0.273 38.692 39.000 -0.057 0.000 1.001 130 F HN 0.137 nan 8.300 nan 0.000 0.479 131 L N -0.932 120.347 121.223 0.093 0.000 2.093 131 L HA -0.198 4.144 4.340 0.003 0.000 0.208 131 L C 2.349 179.135 176.870 -0.141 0.000 1.085 131 L CA 0.839 55.644 54.840 -0.057 0.000 0.755 131 L CB -0.860 41.245 42.059 0.076 0.000 0.904 131 L HN -0.007 nan 8.230 nan 0.000 0.435 132 V N 0.121 120.012 119.914 -0.039 0.000 2.427 132 V HA -0.249 3.873 4.120 0.003 0.000 0.248 132 V C 2.751 178.737 176.094 -0.181 0.000 1.051 132 V CA 1.674 63.923 62.300 -0.084 0.000 1.048 132 V CB -0.712 31.163 31.823 0.086 0.000 0.666 132 V HN 0.466 nan 8.190 nan 0.000 0.456 133 A N 0.061 122.809 122.820 -0.120 0.000 1.933 133 A HA -0.120 4.202 4.320 0.003 0.000 0.218 133 A C 2.407 179.835 177.584 -0.260 0.000 1.175 133 A CA 2.001 53.961 52.037 -0.127 0.000 0.628 133 A CB -0.683 18.303 19.000 -0.024 0.000 0.814 133 A HN 0.566 nan 8.150 nan 0.000 0.444 134 A N -0.579 121.984 122.820 -0.429 0.000 1.969 134 A HA -0.096 4.226 4.320 0.003 0.000 0.218 134 A C 2.003 179.403 177.584 -0.307 0.000 1.169 134 A CA 1.627 53.424 52.037 -0.400 0.000 0.635 134 A CB -0.243 18.481 19.000 -0.460 0.000 0.810 134 A HN 0.325 nan 8.150 nan 0.000 0.445 135 K N -1.388 118.769 120.400 -0.404 0.000 2.296 135 K HA 0.060 4.382 4.320 0.003 0.000 0.200 135 K C 1.259 177.586 176.600 -0.455 0.000 1.048 135 K CA 0.836 56.793 56.287 -0.550 0.000 0.966 135 K CB -0.519 31.272 32.500 -1.182 0.000 0.754 135 K HN 0.864 nan 8.250 nan 0.000 0.466 136 G N 1.225 109.840 108.800 -0.307 0.000 2.137 136 G HA2 -0.260 3.701 3.960 0.003 0.000 0.237 136 G HA3 -0.260 3.701 3.960 0.003 0.000 0.237 136 G C 0.375 175.268 174.900 -0.011 0.000 1.002 136 G CA 0.242 45.327 45.100 -0.025 0.000 0.702 136 G HN 0.188 nan 8.290 nan 0.000 0.515 137 Y N -0.459 119.835 120.300 -0.010 0.000 2.439 137 Y HA 0.306 4.857 4.550 0.003 0.000 0.292 137 Y C 1.900 177.754 175.900 -0.077 0.000 1.130 137 Y CA 0.428 58.508 58.100 -0.033 0.000 1.254 137 Y CB -0.372 38.087 38.460 -0.001 0.000 1.000 137 Y HN 0.689 nan 8.280 nan 0.000 0.554 138 V N -4.043 115.900 119.914 0.048 0.000 3.113 138 V HA 0.426 4.548 4.120 0.003 0.000 0.316 138 V C 0.665 176.675 176.094 -0.141 0.000 1.125 138 V CA -1.009 61.276 62.300 -0.024 0.000 1.026 138 V CB 1.983 33.823 31.823 0.028 0.000 1.080 138 V HN -0.149 nan 8.190 nan 0.000 0.444 139 D N 0.544 120.867 120.400 -0.127 0.000 2.149 139 D HA 0.057 4.699 4.640 0.003 0.000 0.201 139 D C 0.627 176.881 176.300 -0.076 0.000 0.972 139 D CA 1.457 55.370 54.000 -0.146 0.000 0.835 139 D CB 0.285 41.021 40.800 -0.107 0.000 0.966 139 D HN 0.539 nan 8.370 nan 0.000 0.476 140 R N -0.762 119.707 120.500 -0.053 0.000 2.626 140 R HA 0.669 5.011 4.340 0.003 0.000 0.274 140 R C -1.322 175.040 176.300 0.103 0.000 1.031 140 R CA -0.551 55.541 56.100 -0.012 0.000 0.898 140 R CB 2.629 32.752 30.300 -0.296 0.000 1.222 140 R HN -0.062 nan 8.270 nan 0.000 0.455 141 A N 1.898 124.842 122.820 0.207 0.000 2.401 141 A HA 0.796 5.118 4.320 0.003 0.000 0.310 141 A C -1.126 176.411 177.584 -0.079 0.000 1.075 141 A CA -0.648 51.431 52.037 0.070 0.000 0.746 141 A CB 1.907 20.931 19.000 0.040 0.000 1.277 141 A HN 0.324 nan 8.150 nan 0.000 0.425 142 V N 0.720 120.501 119.914 -0.221 0.000 2.638 142 V HA 0.771 4.893 4.120 0.003 0.000 0.306 142 V C 0.418 176.203 176.094 -0.516 0.000 1.052 142 V CA -0.079 61.926 62.300 -0.492 0.000 0.885 142 V CB 2.038 33.719 31.823 -0.237 0.000 0.999 142 V HN 1.339 nan 8.190 nan 0.000 0.424 143 G N 2.512 110.795 108.800 -0.861 0.000 2.566 143 G HA2 0.652 4.614 3.960 0.003 0.000 0.311 143 G HA3 0.652 4.614 3.960 0.003 0.000 0.311 143 G C -1.901 172.824 174.900 -0.292 0.000 1.322 143 G CA -0.403 44.485 45.100 -0.354 0.000 0.969 143 G HN 0.431 nan 8.290 nan 0.000 0.490 144 Y N 1.611 121.594 120.300 -0.528 0.000 2.331 144 Y HA 0.325 4.877 4.550 0.003 0.000 0.338 144 Y C 0.149 175.502 175.900 -0.912 0.000 0.976 144 Y CA -0.969 56.645 58.100 -0.810 0.000 1.137 144 Y CB 1.031 38.666 38.460 -1.375 0.000 1.172 144 Y HN 0.747 nan 8.280 nan 0.000 0.478 145 Y N 0.112 120.468 120.300 0.094 0.000 2.976 145 Y HA -0.233 4.319 4.550 0.003 0.000 0.204 145 Y C 0.576 176.528 175.900 0.088 0.000 1.257 145 Y CA -0.278 57.864 58.100 0.070 0.000 0.856 145 Y CB -1.963 36.449 38.460 -0.079 0.000 1.222 145 Y HN 0.688 nan 8.280 nan 0.000 0.442 146 G N 0.009 108.910 108.800 0.167 0.000 2.527 146 G HA2 0.466 4.428 3.960 0.003 0.000 0.248 146 G HA3 0.466 4.428 3.960 0.003 0.000 0.248 146 G C -0.284 174.693 174.900 0.127 0.000 1.231 146 G CA -0.240 44.944 45.100 0.139 0.000 0.838 146 G HN 0.487 nan 8.290 nan 0.000 0.570 147 V N 0.989 120.938 119.914 0.059 0.000 2.716 147 V HA 0.662 4.784 4.120 0.003 0.000 0.304 147 V C 1.334 177.446 176.094 0.029 0.000 1.053 147 V CA 0.806 63.084 62.300 -0.037 0.000 0.984 147 V CB 1.115 32.772 31.823 -0.276 0.000 1.021 147 V HN 1.727 nan 8.190 nan 0.000 0.467 148 G N 2.751 111.568 108.800 0.028 0.000 2.160 148 G HA2 -0.242 3.720 3.960 0.003 0.000 0.251 148 G HA3 -0.242 3.720 3.960 0.003 0.000 0.251 148 G C 0.533 175.428 174.900 -0.010 0.000 1.008 148 G CA 0.479 45.596 45.100 0.029 0.000 0.724 148 G HN 0.827 nan 8.290 nan 0.000 0.514 149 L N 1.304 122.489 121.223 -0.062 0.000 2.131 149 L HA 0.052 4.394 4.340 0.003 0.000 0.210 149 L C 2.692 179.453 176.870 -0.182 0.000 1.092 149 L CA 2.798 57.514 54.840 -0.206 0.000 0.759 149 L CB -0.265 41.592 42.059 -0.337 0.000 0.903 149 L HN 0.535 nan 8.230 nan 0.000 0.435 150 E N -0.121 120.024 120.200 -0.091 0.000 2.409 150 E HA -0.250 4.102 4.350 0.003 0.000 0.198 150 E C 1.414 177.999 176.600 -0.025 0.000 1.024 150 E CA 1.125 57.491 56.400 -0.057 0.000 0.861 150 E CB -0.337 29.352 29.700 -0.018 0.000 0.788 150 E HN 0.579 nan 8.360 nan 0.000 0.521 151 K N -0.153 120.239 120.400 -0.013 0.000 2.367 151 K HA 0.106 4.428 4.320 0.003 0.000 0.194 151 K C 1.159 177.780 176.600 0.036 0.000 1.027 151 K CA 0.136 56.432 56.287 0.015 0.000 1.075 151 K CB 0.496 33.010 32.500 0.024 0.000 0.845 151 K HN 0.007 nan 8.250 nan 0.000 0.529 152 Q N 0.192 120.008 119.800 0.027 0.000 2.179 152 Q HA 0.127 4.469 4.340 0.003 0.000 0.213 152 Q C 0.960 177.062 176.000 0.170 0.000 0.833 152 Q CA 0.007 55.883 55.803 0.123 0.000 0.990 152 Q CB 0.637 29.512 28.738 0.229 0.000 1.132 152 Q HN 0.131 nan 8.270 nan 0.000 0.493 153 L N 1.186 122.455 121.223 0.078 0.000 2.353 153 L HA -0.087 4.254 4.340 0.003 0.000 0.220 153 L C 1.455 178.406 176.870 0.135 0.000 1.133 153 L CA 1.142 56.050 54.840 0.113 0.000 0.798 153 L CB -0.758 41.341 42.059 0.067 0.000 0.922 153 L HN 0.184 nan 8.230 nan 0.000 0.445 154 N N -0.072 118.693 118.700 0.109 0.000 2.520 154 N HA -0.122 4.620 4.740 0.003 0.000 0.185 154 N C 1.383 176.943 175.510 0.084 0.000 1.068 154 N CA 0.631 53.728 53.050 0.080 0.000 0.911 154 N CB 0.025 38.546 38.487 0.055 0.000 0.961 154 N HN 0.422 nan 8.380 nan 0.000 0.446 155 K N -0.031 120.454 120.400 0.142 0.000 2.444 155 K HA 0.138 4.460 4.320 0.003 0.000 0.193 155 K C 1.582 178.216 176.600 0.057 0.000 1.024 155 K CA -0.075 56.258 56.287 0.076 0.000 1.077 155 K CB 0.451 32.977 32.500 0.043 0.000 0.833 155 K HN -0.098 nan 8.250 nan 0.000 0.517 156 V N 2.630 122.639 119.914 0.159 0.000 2.278 156 V HA -0.213 3.909 4.120 0.003 0.000 0.251 156 V C -0.885 175.195 176.094 -0.023 0.000 1.062 156 V CA 1.991 64.343 62.300 0.086 0.000 1.038 156 V CB -0.942 30.930 31.823 0.082 0.000 0.646 156 V HN 0.288 nan 8.190 nan 0.000 0.447 157 P HA -0.077 nan 4.420 nan 0.000 0.237 157 P C 1.188 178.450 177.300 -0.064 0.000 1.178 157 P CA 0.925 64.002 63.100 -0.037 0.000 0.766 157 P CB 0.035 31.724 31.700 -0.019 0.000 0.876 158 E N -0.321 119.831 120.200 -0.081 0.000 2.347 158 E HA 0.013 4.365 4.350 0.003 0.000 0.196 158 E C 0.370 176.886 176.600 -0.141 0.000 1.008 158 E CA 0.123 56.458 56.400 -0.108 0.000 0.852 158 E CB -0.002 29.622 29.700 -0.127 0.000 0.783 158 E HN 0.072 nan 8.360 nan 0.000 0.505 159 V N 2.068 121.887 119.914 -0.159 0.000 2.479 159 V HA -0.016 4.106 4.120 0.003 0.000 0.281 159 V C 0.843 176.848 176.094 -0.148 0.000 1.031 159 V CA 0.810 63.011 62.300 -0.165 0.000 1.038 159 V CB 1.015 32.735 31.823 -0.172 0.000 0.981 159 V HN 0.132 nan 8.190 nan 0.000 0.478 160 K N 3.038 123.326 120.400 -0.187 0.000 2.438 160 K HA 0.292 4.614 4.320 0.003 0.000 0.206 160 K C -0.050 176.174 176.600 -0.627 0.000 1.081 160 K CA -0.204 55.879 56.287 -0.340 0.000 1.053 160 K CB 0.525 32.810 32.500 -0.358 0.000 0.908 160 K HN 0.711 nan 8.250 nan 0.000 0.556 161 H N 0.201 119.252 119.070 -0.032 0.000 2.821 161 H HA 0.297 4.855 4.556 0.003 0.000 0.373 161 H C -2.740 172.601 175.328 0.021 0.000 1.165 161 H CA -2.436 53.604 56.048 -0.014 0.000 1.154 161 H CB 1.616 31.367 29.762 -0.019 0.000 1.765 161 H HN -0.211 nan 8.280 nan 0.000 0.549 162 P HA 0.207 nan 4.420 nan 0.000 0.265 162 P C -1.031 176.491 177.300 0.371 0.000 1.193 162 P CA 0.087 63.326 63.100 0.231 0.000 0.765 162 P CB 0.561 32.370 31.700 0.181 0.000 0.823 163 A N 3.107 126.113 122.820 0.311 0.000 2.455 163 A HA 0.673 4.995 4.320 0.003 0.000 0.300 163 A C -1.684 175.784 177.584 -0.192 0.000 1.040 163 A CA -0.588 51.531 52.037 0.137 0.000 0.697 163 A CB 1.075 20.213 19.000 0.231 0.000 1.265 163 A HN 0.509 nan 8.150 nan 0.000 0.407 164 L N 1.613 122.355 121.223 -0.803 0.000 2.365 164 L HA 0.945 5.287 4.340 0.003 0.000 0.273 164 L C -1.822 174.325 176.870 -1.205 0.000 1.000 164 L CA -0.456 53.814 54.840 -0.950 0.000 0.819 164 L CB 1.133 42.306 42.059 -1.478 0.000 1.284 164 L HN 0.547 nan 8.230 nan 0.000 0.418 165 F N 3.214 122.873 119.950 -0.484 0.000 2.540 165 F HA 0.538 5.067 4.527 0.003 0.000 0.317 165 F C -0.280 175.167 175.800 -0.590 0.000 1.104 165 F CA -0.541 57.177 58.000 -0.470 0.000 0.913 165 F CB 1.708 40.588 39.000 -0.200 0.000 1.170 165 F HN 0.402 nan 8.300 nan 0.000 0.450 166 H N 4.843 123.803 119.070 -0.183 0.000 2.511 166 H HA 0.523 5.081 4.556 0.003 0.000 0.328 166 H C -0.661 174.753 175.328 0.144 0.000 1.044 166 H CA -0.578 55.489 56.048 0.031 0.000 1.212 166 H CB 1.632 31.219 29.762 -0.292 0.000 1.428 166 H HN 0.393 nan 8.280 nan 0.000 0.483 167 M N 1.681 121.462 119.600 0.301 0.000 2.395 167 M HA 0.303 4.784 4.480 0.003 0.000 0.307 167 M C 0.733 177.380 176.300 0.577 0.000 1.091 167 M CA -0.788 54.666 55.300 0.258 0.000 0.919 167 M CB 2.167 34.514 32.600 -0.422 0.000 1.662 167 M HN 0.633 nan 8.290 nan 0.000 0.440 168 G N 0.650 109.847 108.800 0.660 0.000 2.339 168 G HA2 0.453 4.415 3.960 0.003 0.000 0.287 168 G HA3 0.453 4.415 3.960 0.003 0.000 0.287 168 G C 0.833 176.004 174.900 0.452 0.000 1.163 168 G CA -0.343 45.075 45.100 0.530 0.000 0.872 168 G HN 0.973 nan 8.290 nan 0.000 0.464 169 G N 1.042 110.062 108.800 0.365 0.000 2.470 169 G HA2 -0.137 3.825 3.960 0.003 0.000 0.220 169 G HA3 -0.137 3.825 3.960 0.003 0.000 0.220 169 G C 1.204 176.222 174.900 0.197 0.000 1.121 169 G CA 0.398 45.675 45.100 0.295 0.000 0.766 169 G HN 0.635 nan 8.290 nan 0.000 0.553 170 Q N 0.245 120.150 119.800 0.174 0.000 2.201 170 Q HA 0.102 4.444 4.340 0.003 0.000 0.217 170 Q C -0.478 175.620 176.000 0.164 0.000 0.860 170 Q CA -0.446 55.430 55.803 0.122 0.000 0.984 170 Q CB 0.637 29.416 28.738 0.068 0.000 1.095 170 Q HN 0.227 nan 8.270 nan 0.000 0.477 171 D N 0.313 120.868 120.400 0.258 0.000 2.358 171 D HA -0.068 4.574 4.640 0.003 0.000 0.258 171 D C 0.732 177.204 176.300 0.286 0.000 1.223 171 D CA 0.206 54.397 54.000 0.320 0.000 0.886 171 D CB 0.858 41.937 40.800 0.464 0.000 1.120 171 D HN 0.161 nan 8.370 nan 0.000 0.482 172 H N 3.959 123.052 119.070 0.038 0.000 2.521 172 H HA -0.067 4.491 4.556 0.003 0.000 0.286 172 H C 1.012 176.330 175.328 -0.017 0.000 1.034 172 H CA 0.965 56.986 56.048 -0.046 0.000 1.278 172 H CB -0.120 29.544 29.762 -0.164 0.000 1.386 172 H HN 0.399 nan 8.280 nan 0.000 0.567 173 F N -0.522 119.505 119.950 0.129 0.000 2.748 173 F HA 0.072 4.601 4.527 0.003 0.000 0.299 173 F C 0.688 176.546 175.800 0.097 0.000 1.154 173 F CA 0.332 58.367 58.000 0.058 0.000 1.446 173 F CB 0.395 39.448 39.000 0.089 0.000 1.112 173 F HN -0.076 nan 8.300 nan 0.000 0.584 174 V N 2.416 122.524 119.914 0.322 0.000 2.320 174 V HA 0.261 4.383 4.120 0.003 0.000 0.268 174 V C -2.113 174.083 176.094 0.171 0.000 1.021 174 V CA -1.756 60.692 62.300 0.247 0.000 0.813 174 V CB 0.421 32.438 31.823 0.324 0.000 1.054 174 V HN -0.148 nan 8.190 nan 0.000 0.444 175 P HA 0.224 nan 4.420 nan 0.000 0.272 175 P C 1.049 178.361 177.300 0.020 0.000 1.240 175 P CA -0.007 63.138 63.100 0.075 0.000 0.791 175 P CB 1.337 33.071 31.700 0.057 0.000 0.978 176 A N 2.745 125.558 122.820 -0.012 0.000 1.903 176 A HA -0.160 4.162 4.320 0.003 0.000 0.219 176 A C -0.317 177.216 177.584 -0.084 0.000 1.191 176 A CA 2.124 54.119 52.037 -0.070 0.000 0.638 176 A CB -2.570 16.392 19.000 -0.064 0.000 0.823 176 A HN 0.531 nan 8.150 nan 0.000 0.451 177 P HA -0.066 nan 4.420 nan 0.000 0.218 177 P C 1.474 178.747 177.300 -0.046 0.000 1.149 177 P CA 1.645 64.717 63.100 -0.047 0.000 0.817 177 P CB -0.180 31.505 31.700 -0.025 0.000 0.785 178 S N -0.043 115.642 115.700 -0.025 0.000 2.387 178 S HA -0.098 4.374 4.470 0.003 0.000 0.226 178 S C 2.134 176.716 174.600 -0.030 0.000 1.026 178 S CA 0.879 59.075 58.200 -0.007 0.000 0.972 178 S CB -0.609 62.615 63.200 0.040 0.000 0.814 178 S HN 0.199 nan 8.310 nan 0.000 0.477 179 R N 1.488 121.933 120.500 -0.092 0.000 2.081 179 R HA -0.101 4.241 4.340 0.003 0.000 0.235 179 R C 2.392 178.505 176.300 -0.311 0.000 1.131 179 R CA 1.654 57.581 56.100 -0.288 0.000 0.960 179 R CB -0.318 29.626 30.300 -0.594 0.000 0.856 179 R HN 0.449 nan 8.270 nan 0.000 0.436 180 Q N 0.461 120.124 119.800 -0.229 0.000 2.084 180 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 180 Q C 2.165 178.109 176.000 -0.094 0.000 0.978 180 Q CA 1.668 57.367 55.803 -0.173 0.000 0.844 180 Q CB -0.061 28.602 28.738 -0.125 0.000 0.898 180 Q HN 0.472 nan 8.270 nan 0.000 0.426 181 L N 0.170 121.355 121.223 -0.064 0.000 2.046 181 L HA -0.207 4.134 4.340 0.003 0.000 0.208 181 L C 2.387 179.242 176.870 -0.024 0.000 1.077 181 L CA 1.014 55.836 54.840 -0.030 0.000 0.747 181 L CB -0.329 41.717 42.059 -0.022 0.000 0.896 181 L HN 0.318 nan 8.230 nan 0.000 0.432 182 I N -0.790 119.751 120.570 -0.048 0.000 2.226 182 I HA -0.289 3.883 4.170 0.003 0.000 0.245 182 I C 2.502 178.571 176.117 -0.080 0.000 1.100 182 I CA 1.513 62.738 61.300 -0.125 0.000 1.374 182 I CB -0.475 37.435 38.000 -0.150 0.000 1.057 182 I HN 0.237 nan 8.210 nan 0.000 0.413 183 T N 0.103 114.671 114.554 0.024 0.000 2.708 183 T HA -0.197 4.154 4.350 0.003 0.000 0.266 183 T C 1.765 176.518 174.700 0.088 0.000 1.037 183 T CA 1.512 63.667 62.100 0.090 0.000 1.146 183 T CB -0.256 68.612 68.868 -0.001 0.000 0.865 183 T HN 0.413 nan 8.240 nan 0.000 0.435 184 E N 0.306 120.533 120.200 0.044 0.000 2.077 184 E HA -0.056 4.296 4.350 0.003 0.000 0.193 184 E C 2.566 179.224 176.600 0.097 0.000 0.989 184 E CA 0.919 57.351 56.400 0.053 0.000 0.800 184 E CB -0.366 29.347 29.700 0.021 0.000 0.746 184 E HN 0.527 nan 8.360 nan 0.000 0.452 185 G N 0.604 109.475 108.800 0.119 0.000 2.402 185 G HA2 -0.230 3.732 3.960 0.003 0.000 0.216 185 G HA3 -0.230 3.732 3.960 0.003 0.000 0.216 185 G C 1.222 176.285 174.900 0.271 0.000 1.162 185 G CA 0.334 45.535 45.100 0.168 0.000 0.777 185 G HN 0.109 nan 8.290 nan 0.000 0.539 186 F N 1.957 121.912 119.950 0.009 0.000 2.234 186 F HA 0.071 4.600 4.527 0.003 0.000 0.299 186 F C 2.836 178.655 175.800 0.030 0.000 1.087 186 F CA 0.437 58.449 58.000 0.019 0.000 1.340 186 F CB -0.817 38.186 39.000 0.005 0.000 1.031 186 F HN 0.180 nan 8.300 nan 0.000 0.500 187 G N -0.682 108.252 108.800 0.223 0.000 2.501 187 G HA2 -0.156 3.806 3.960 0.003 0.000 0.220 187 G HA3 -0.156 3.806 3.960 0.003 0.000 0.220 187 G C 1.757 176.704 174.900 0.078 0.000 1.114 187 G CA 0.754 45.929 45.100 0.125 0.000 0.757 187 G HN 0.442 nan 8.290 nan 0.000 0.559 188 A N -0.459 122.403 122.820 0.070 0.000 2.208 188 A HA 0.193 4.514 4.320 0.003 0.000 0.209 188 A C 1.061 178.655 177.584 0.016 0.000 1.161 188 A CA 0.287 52.347 52.037 0.039 0.000 0.782 188 A CB 0.003 19.026 19.000 0.037 0.000 0.816 188 A HN 0.295 nan 8.150 nan 0.000 0.477 189 N N -0.463 118.239 118.700 0.003 0.000 2.540 189 N HA 0.334 5.076 4.740 0.003 0.000 0.275 189 N C -2.780 172.719 175.510 -0.017 0.000 1.053 189 N CA -1.977 51.058 53.050 -0.025 0.000 0.876 189 N CB 1.790 40.237 38.487 -0.068 0.000 1.284 189 N HN -0.185 nan 8.380 nan 0.000 0.518 190 P HA 0.043 nan 4.420 nan 0.000 0.234 190 P C 1.179 178.492 177.300 0.022 0.000 1.167 190 P CA 0.642 63.752 63.100 0.017 0.000 0.763 190 P CB 0.431 32.143 31.700 0.020 0.000 0.835 191 L N -1.958 119.266 121.223 0.002 0.000 2.478 191 L HA 0.029 4.371 4.340 0.003 0.000 0.223 191 L C 1.015 177.908 176.870 0.038 0.000 1.140 191 L CA 0.275 55.130 54.840 0.023 0.000 0.842 191 L CB -0.262 41.789 42.059 -0.013 0.000 0.953 191 L HN -0.005 nan 8.230 nan 0.000 0.452 192 L N 0.021 121.233 121.223 -0.018 0.000 2.307 192 L HA 0.338 4.680 4.340 0.003 0.000 0.282 192 L C -0.313 176.590 176.870 0.055 0.000 1.051 192 L CA -0.133 54.678 54.840 -0.047 0.000 0.804 192 L CB 1.487 43.296 42.059 -0.417 0.000 1.197 192 L HN 0.080 nan 8.230 nan 0.000 0.431 193 Q N 2.177 122.035 119.800 0.096 0.000 2.356 193 Q HA 0.615 4.957 4.340 0.003 0.000 0.270 193 Q C -1.514 174.512 176.000 0.042 0.000 1.058 193 Q CA -0.537 55.267 55.803 0.002 0.000 0.802 193 Q CB 3.596 32.261 28.738 -0.122 0.000 1.303 193 Q HN 0.401 nan 8.270 nan 0.000 0.444 194 V N 3.358 123.203 119.914 -0.115 0.000 2.638 194 V HA 0.474 4.596 4.120 0.003 0.000 0.306 194 V C -1.543 174.179 176.094 -0.619 0.000 1.052 194 V CA -0.383 61.742 62.300 -0.292 0.000 0.885 194 V CB 1.721 33.305 31.823 -0.399 0.000 0.999 194 V HN 0.805 nan 8.190 nan 0.000 0.424 195 H N 4.329 123.152 119.070 -0.411 0.000 2.524 195 H HA 0.447 5.005 4.556 0.003 0.000 0.353 195 H C -1.464 173.464 175.328 -0.667 0.000 1.136 195 H CA -0.268 55.536 56.048 -0.407 0.000 1.193 195 H CB 1.725 31.353 29.762 -0.223 0.000 1.558 195 H HN 0.729 nan 8.280 nan 0.000 0.515 196 W N 2.000 123.204 121.300 -0.160 0.000 2.573 196 W HA 0.331 4.993 4.660 0.003 0.000 0.326 196 W C -0.779 175.504 176.519 -0.394 0.000 1.049 196 W CA -0.676 56.597 57.345 -0.122 0.000 1.220 196 W CB 0.821 30.245 29.460 -0.060 0.000 1.373 196 W HN 0.434 nan 8.180 nan 0.000 0.507 197 Y N 2.821 123.219 120.300 0.164 0.000 2.478 197 Y HA 0.169 4.721 4.550 0.003 0.000 0.329 197 Y C 1.354 177.245 175.900 -0.014 0.000 0.967 197 Y CA -0.778 57.295 58.100 -0.046 0.000 1.255 197 Y CB 0.889 39.115 38.460 -0.390 0.000 1.103 197 Y HN 0.441 nan 8.280 nan 0.000 0.497 198 E N 1.358 121.596 120.200 0.062 0.000 2.265 198 E HA -0.127 4.224 4.350 0.003 0.000 0.196 198 E C 0.366 176.984 176.600 0.031 0.000 0.996 198 E CA 0.932 57.367 56.400 0.057 0.000 0.832 198 E CB 0.267 29.981 29.700 0.023 0.000 0.756 198 E HN 0.684 nan 8.360 nan 0.000 0.491 199 E N -0.042 120.156 120.200 -0.003 0.000 2.496 199 E HA 0.369 4.721 4.350 0.003 0.000 0.202 199 E C -0.130 176.439 176.600 -0.051 0.000 1.021 199 E CA -0.224 56.161 56.400 -0.025 0.000 1.015 199 E CB 0.769 30.445 29.700 -0.041 0.000 1.102 199 E HN 0.072 nan 8.360 nan 0.000 0.452 200 A N -0.228 122.563 122.820 -0.048 0.000 2.454 200 A HA 0.808 5.130 4.320 0.003 0.000 0.302 200 A C 0.314 177.952 177.584 0.089 0.000 1.079 200 A CA -0.229 51.762 52.037 -0.078 0.000 0.731 200 A CB 1.734 20.450 19.000 -0.474 0.000 1.299 200 A HN 0.148 nan 8.150 nan 0.000 0.413 201 G N -0.778 108.111 108.800 0.149 0.000 3.039 201 G HA2 0.493 4.455 3.960 0.003 0.000 0.159 201 G HA3 0.493 4.455 3.960 0.003 0.000 0.159 201 G C -0.462 174.585 174.900 0.244 0.000 1.284 201 G CA -0.377 44.851 45.100 0.214 0.000 0.996 201 G HN 0.925 nan 8.290 nan 0.000 0.592 202 H N -0.427 118.677 119.070 0.057 0.000 2.690 202 H HA 0.341 4.899 4.556 0.003 0.000 0.365 202 H C 1.000 176.053 175.328 -0.459 0.000 1.142 202 H CA 1.268 57.209 56.048 -0.178 0.000 1.417 202 H CB 0.714 30.530 29.762 0.089 0.000 1.446 202 H HN 0.431 nan 8.280 nan 0.000 0.599 203 S N 2.202 117.005 115.700 -1.495 0.000 3.521 203 S HA -0.281 4.191 4.470 0.003 0.000 0.328 203 S C 1.019 175.300 174.600 -0.532 0.000 1.165 203 S CA 0.880 58.473 58.200 -1.012 0.000 0.941 203 S CB -2.203 60.809 63.200 -0.314 0.000 0.951 203 S HN 0.716 nan 8.310 nan 0.000 0.539 204 F N -0.162 119.508 119.950 -0.467 0.000 2.451 204 F HA 0.424 4.953 4.527 0.003 0.000 0.299 204 F C 1.738 177.550 175.800 0.020 0.000 1.101 204 F CA 0.450 58.372 58.000 -0.129 0.000 1.436 204 F CB -0.621 38.319 39.000 -0.101 0.000 1.074 204 F HN 0.311 nan 8.300 nan 0.000 0.553 205 A N 0.517 123.296 122.820 -0.068 0.000 2.275 205 A HA 0.207 4.528 4.320 0.003 0.000 0.212 205 A C 1.079 178.643 177.584 -0.034 0.000 1.201 205 A CA -0.382 51.685 52.037 0.049 0.000 0.843 205 A CB -0.490 18.437 19.000 -0.121 0.000 0.873 205 A HN 0.378 nan 8.150 nan 0.000 0.492 206 R N 0.660 121.021 120.500 -0.231 0.000 2.229 206 R HA 0.277 4.619 4.340 0.003 0.000 0.332 206 R C 1.289 177.380 176.300 -0.348 0.000 0.989 206 R CA 0.553 56.320 56.100 -0.555 0.000 0.842 206 R CB 0.595 30.334 30.300 -0.935 0.000 1.119 206 R HN 0.300 nan 8.270 nan 0.000 0.456 207 T N -0.230 113.977 114.554 -0.579 0.000 2.849 207 T HA -0.188 4.164 4.350 0.003 0.000 0.270 207 T C 1.482 175.886 174.700 -0.493 0.000 1.066 207 T CA 1.630 63.145 62.100 -0.976 0.000 1.130 207 T CB -0.188 68.217 68.868 -0.771 0.000 0.864 207 T HN 0.571 nan 8.240 nan 0.000 0.481 208 S N 0.326 115.831 115.700 -0.324 0.000 2.593 208 S HA 0.242 4.713 4.470 0.003 0.000 0.217 208 S C 0.961 175.452 174.600 -0.180 0.000 0.966 208 S CA -0.207 57.857 58.200 -0.226 0.000 0.914 208 S CB -0.247 62.824 63.200 -0.214 0.000 0.776 208 S HN 0.502 nan 8.310 nan 0.000 0.523 209 S N 1.912 117.512 115.700 -0.166 0.000 2.584 209 S HA 0.321 4.793 4.470 0.003 0.000 0.273 209 S C 1.301 175.894 174.600 -0.011 0.000 1.311 209 S CA -0.072 58.073 58.200 -0.093 0.000 1.034 209 S CB 0.998 64.147 63.200 -0.086 0.000 0.939 209 S HN 0.521 nan 8.310 nan 0.000 0.513 210 S N 3.010 118.709 115.700 -0.002 0.000 2.515 210 S HA 0.076 4.548 4.470 0.003 0.000 0.231 210 S C 1.418 176.044 174.600 0.045 0.000 0.987 210 S CA 0.560 58.774 58.200 0.022 0.000 0.936 210 S CB -0.367 62.842 63.200 0.015 0.000 0.766 210 S HN 0.878 nan 8.310 nan 0.000 0.528 211 G N -0.210 108.620 108.800 0.050 0.000 3.189 211 G HA2 0.162 4.124 3.960 0.003 0.000 0.225 211 G HA3 0.162 4.124 3.960 0.003 0.000 0.225 211 G C -0.038 174.920 174.900 0.097 0.000 1.159 211 G CA -0.604 44.532 45.100 0.059 0.000 0.763 211 G HN 0.526 nan 8.290 nan 0.000 0.549 212 Y N 1.355 121.642 120.300 -0.022 0.000 2.717 212 Y HA 0.330 4.882 4.550 0.003 0.000 0.330 212 Y C -0.457 175.460 175.900 0.029 0.000 1.217 212 Y CA -0.210 57.888 58.100 -0.003 0.000 1.506 212 Y CB 0.884 39.318 38.460 -0.044 0.000 1.268 212 Y HN -0.114 nan 8.280 nan 0.000 0.561 213 V N 8.103 127.668 119.914 -0.581 0.000 2.419 213 V HA 0.364 4.486 4.120 0.003 0.000 0.287 213 V C 0.687 176.316 176.094 -0.776 0.000 1.017 213 V CA -0.187 61.803 62.300 -0.518 0.000 0.844 213 V CB 0.700 32.357 31.823 -0.276 0.000 1.011 213 V HN 1.040 nan 8.190 nan 0.000 0.429 214 A N 3.879 126.216 122.820 -0.806 0.000 1.908 214 A HA -0.131 4.191 4.320 0.003 0.000 0.218 214 A C 2.337 179.791 177.584 -0.217 0.000 1.181 214 A CA 2.349 54.083 52.037 -0.504 0.000 0.627 214 A CB -0.337 18.576 19.000 -0.145 0.000 0.818 214 A HN 1.036 nan 8.150 nan 0.000 0.445 215 S N 0.062 115.659 115.700 -0.171 0.000 2.368 215 S HA 0.076 4.548 4.470 0.003 0.000 0.224 215 S C 2.096 176.642 174.600 -0.091 0.000 1.029 215 S CA 1.288 59.435 58.200 -0.089 0.000 0.988 215 S CB -0.658 62.503 63.200 -0.065 0.000 0.838 215 S HN 0.879 nan 8.310 nan 0.000 0.462 216 A N 2.063 124.775 122.820 -0.181 0.000 1.929 216 A HA 0.442 4.764 4.320 0.003 0.000 0.216 216 A C 2.524 179.999 177.584 -0.182 0.000 1.176 216 A CA 1.453 53.318 52.037 -0.288 0.000 0.628 216 A CB -1.426 17.126 19.000 -0.747 0.000 0.816 216 A HN 0.817 nan 8.150 nan 0.000 0.444 217 A N 0.159 122.988 122.820 0.014 0.000 1.883 217 A HA 0.099 4.420 4.320 0.003 0.000 0.217 217 A C 2.518 180.141 177.584 0.065 0.000 1.186 217 A CA 2.287 54.437 52.037 0.189 0.000 0.624 217 A CB -1.086 17.995 19.000 0.135 0.000 0.822 217 A HN 1.048 nan 8.150 nan 0.000 0.444 218 A N -0.703 122.128 122.820 0.018 0.000 1.902 218 A HA -0.021 4.301 4.320 0.003 0.000 0.217 218 A C 2.149 179.763 177.584 0.050 0.000 1.181 218 A CA 1.776 53.832 52.037 0.032 0.000 0.623 218 A CB -0.636 18.381 19.000 0.029 0.000 0.818 218 A HN 0.699 nan 8.150 nan 0.000 0.443 219 L N -0.206 121.045 121.223 0.045 0.000 2.017 219 L HA -0.042 4.300 4.340 0.003 0.000 0.208 219 L C 2.668 179.578 176.870 0.067 0.000 1.073 219 L CA 2.253 57.146 54.840 0.089 0.000 0.745 219 L CB -0.935 41.226 42.059 0.170 0.000 0.894 219 L HN 0.342 nan 8.230 nan 0.000 0.432 220 A N -0.471 122.309 122.820 -0.066 0.000 1.877 220 A HA -0.255 4.067 4.320 0.003 0.000 0.216 220 A C 2.124 179.572 177.584 -0.227 0.000 1.186 220 A CA 2.117 53.901 52.037 -0.422 0.000 0.620 220 A CB -1.028 17.510 19.000 -0.770 0.000 0.822 220 A HN 0.695 nan 8.150 nan 0.000 0.443 221 N N -0.163 118.558 118.700 0.035 0.000 2.166 221 N HA -0.202 4.540 4.740 0.003 0.000 0.186 221 N C 1.861 177.571 175.510 0.333 0.000 1.019 221 N CA 1.361 54.567 53.050 0.261 0.000 0.856 221 N CB -0.220 38.331 38.487 0.107 0.000 0.993 221 N HN 0.836 nan 8.380 nan 0.000 0.426 222 E N 1.624 121.952 120.200 0.213 0.000 2.150 222 E HA -0.160 4.192 4.350 0.003 0.000 0.193 222 E C 1.792 178.505 176.600 0.188 0.000 0.985 222 E CA 0.733 57.258 56.400 0.209 0.000 0.814 222 E CB -0.106 29.684 29.700 0.149 0.000 0.752 222 E HN 0.308 nan 8.360 nan 0.000 0.466 223 R N 0.400 120.995 120.500 0.159 0.000 2.092 223 R HA -0.026 4.316 4.340 0.003 0.000 0.231 223 R C 2.405 178.843 176.300 0.231 0.000 1.119 223 R CA 1.833 58.034 56.100 0.169 0.000 0.970 223 R CB -0.298 30.099 30.300 0.162 0.000 0.864 223 R HN 0.198 nan 8.270 nan 0.000 0.440 224 T N 1.534 116.246 114.554 0.263 0.000 2.708 224 T HA -0.094 4.258 4.350 0.003 0.000 0.266 224 T C 1.809 176.660 174.700 0.251 0.000 1.037 224 T CA 1.075 63.348 62.100 0.288 0.000 1.146 224 T CB -0.104 68.999 68.868 0.391 0.000 0.865 224 T HN 0.128 nan 8.240 nan 0.000 0.435 225 L N 0.728 122.090 121.223 0.232 0.000 2.093 225 L HA -0.091 4.250 4.340 0.003 0.000 0.208 225 L C 2.398 179.374 176.870 0.177 0.000 1.085 225 L CA 1.084 56.017 54.840 0.155 0.000 0.755 225 L CB -0.532 41.629 42.059 0.170 0.000 0.904 225 L HN 0.157 nan 8.230 nan 0.000 0.435 226 D N -0.352 120.162 120.400 0.192 0.000 2.178 226 D HA -0.194 4.448 4.640 0.003 0.000 0.202 226 D C 1.852 178.272 176.300 0.200 0.000 0.974 226 D CA 1.074 55.176 54.000 0.170 0.000 0.841 226 D CB -0.068 40.826 40.800 0.157 0.000 0.953 226 D HN 0.234 nan 8.370 nan 0.000 0.478 227 F N 0.703 120.692 119.950 0.066 0.000 2.293 227 F HA 0.049 4.578 4.527 0.003 0.000 0.297 227 F C 1.841 177.659 175.800 0.029 0.000 1.089 227 F CA 0.784 58.810 58.000 0.043 0.000 1.377 227 F CB 0.053 39.071 39.000 0.030 0.000 1.051 227 F HN -0.134 nan 8.300 nan 0.000 0.511 228 L N -0.472 120.818 121.223 0.111 0.000 2.446 228 L HA 0.091 4.432 4.340 0.003 0.000 0.219 228 L C 2.648 179.575 176.870 0.095 0.000 1.116 228 L CA 0.624 55.460 54.840 -0.006 0.000 0.844 228 L CB -0.926 41.075 42.059 -0.097 0.000 0.970 228 L HN 0.176 nan 8.230 nan 0.000 0.457 229 A N 1.304 124.197 122.820 0.122 0.000 1.917 229 A HA -0.144 4.178 4.320 0.003 0.000 0.219 229 A C -0.173 177.429 177.584 0.029 0.000 1.182 229 A CA 1.637 53.737 52.037 0.106 0.000 0.633 229 A CB -1.704 17.340 19.000 0.074 0.000 0.819 229 A HN 0.277 nan 8.150 nan 0.000 0.448 230 P HA -0.080 nan 4.420 nan 0.000 0.228 230 P C 1.005 178.285 177.300 -0.035 0.000 1.151 230 P CA 0.622 63.699 63.100 -0.038 0.000 0.770 230 P CB -0.119 31.539 31.700 -0.070 0.000 0.786 231 L N -1.651 119.564 121.223 -0.013 0.000 2.465 231 L HA -0.059 4.283 4.340 0.003 0.000 0.224 231 L C 1.188 178.057 176.870 -0.002 0.000 1.145 231 L CA 0.642 55.485 54.840 0.005 0.000 0.834 231 L CB -0.665 41.427 42.059 0.056 0.000 0.944 231 L HN 0.107 nan 8.230 nan 0.000 0.451 232 Q N 0.041 119.824 119.800 -0.030 0.000 2.327 232 Q HA 0.183 4.525 4.340 0.003 0.000 0.254 232 Q C 0.346 176.305 176.000 -0.069 0.000 0.952 232 Q CA -0.412 55.333 55.803 -0.097 0.000 0.884 232 Q CB 1.399 30.035 28.738 -0.170 0.000 1.224 232 Q HN 0.164 nan 8.270 nan 0.000 0.422 233 S N 0.000 115.657 115.700 -0.072 0.000 2.498 233 S HA 0.000 4.472 4.470 0.003 0.000 0.327 233 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 233 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517