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 1wby_1_A DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRWEP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.846 177.300 -0.756 0.000 1.155 2 P CA 0.000 62.854 63.100 -0.409 0.000 0.800 2 P CB 0.000 31.556 31.700 -0.240 0.000 0.726 3 H N -0.383 118.515 119.070 -0.287 0.000 2.985 3 H HA 0.754 5.310 4.556 -0.000 0.000 0.360 3 H C -0.702 174.504 175.328 -0.203 0.000 1.221 3 H CA -0.398 55.469 56.048 -0.301 0.000 1.121 3 H CB 2.416 31.856 29.762 -0.536 0.000 1.854 3 H HN 0.691 nan 8.280 nan 0.000 0.551 4 S N 1.098 116.796 115.700 -0.003 0.000 2.537 4 S HA 0.597 5.067 4.470 -0.000 0.000 0.270 4 S C -0.935 173.703 174.600 0.064 0.000 1.142 4 S CA -0.912 57.301 58.200 0.021 0.000 0.870 4 S CB 2.628 65.829 63.200 0.002 0.000 1.112 4 S HN 0.600 nan 8.310 nan 0.000 0.466 5 M N 2.347 122.025 119.600 0.131 0.000 2.465 5 M HA 0.722 5.202 4.480 -0.000 0.000 0.316 5 M C -1.516 174.955 176.300 0.285 0.000 1.121 5 M CA -0.391 55.040 55.300 0.218 0.000 0.934 5 M CB 1.611 34.394 32.600 0.305 0.000 1.692 5 M HN 0.796 nan 8.290 nan 0.000 0.444 6 R N 3.060 123.746 120.500 0.310 0.000 2.626 6 R HA 0.428 4.768 4.340 -0.000 0.000 0.274 6 R C -2.213 174.310 176.300 0.373 0.000 1.031 6 R CA -0.570 55.773 56.100 0.405 0.000 0.898 6 R CB 1.769 32.295 30.300 0.378 0.000 1.222 6 R HN 0.754 nan 8.270 nan 0.000 0.455 7 Y N 1.797 122.401 120.300 0.507 0.000 2.341 7 Y HA 0.487 5.037 4.550 -0.000 0.000 0.338 7 Y C -0.345 175.915 175.900 0.601 0.000 0.965 7 Y CA -0.621 57.757 58.100 0.462 0.000 1.108 7 Y CB 1.561 40.205 38.460 0.306 0.000 1.180 7 Y HN 0.318 nan 8.280 nan 0.000 0.458 8 F N 2.583 122.715 119.950 0.303 0.000 2.402 8 F HA 0.430 4.957 4.527 -0.000 0.000 0.355 8 F C -0.089 175.785 175.800 0.124 0.000 1.123 8 F CA -1.596 56.529 58.000 0.208 0.000 1.021 8 F CB 1.246 40.386 39.000 0.233 0.000 1.160 8 F HN 0.435 nan 8.300 nan 0.000 0.451 9 E N 1.290 121.615 120.200 0.207 0.000 2.227 9 E HA 0.730 5.079 4.350 -0.000 0.000 0.268 9 E C -0.912 175.667 176.600 -0.035 0.000 0.907 9 E CA -0.944 55.446 56.400 -0.017 0.000 0.786 9 E CB 2.282 31.991 29.700 0.015 0.000 1.191 9 E HN 0.361 nan 8.360 nan 0.000 0.411 10 T N 0.926 115.342 114.554 -0.229 0.000 2.971 10 T HA 0.598 4.948 4.350 -0.000 0.000 0.304 10 T C -1.239 173.380 174.700 -0.136 0.000 1.038 10 T CA -0.739 61.320 62.100 -0.068 0.000 1.007 10 T CB 1.507 70.368 68.868 -0.011 0.000 1.055 10 T HN 0.518 nan 8.240 nan 0.000 0.451 11 A N 2.605 125.478 122.820 0.089 0.000 2.331 11 A HA 0.821 5.141 4.320 -0.000 0.000 0.320 11 A C -0.697 177.009 177.584 0.203 0.000 1.138 11 A CA -0.645 51.504 52.037 0.188 0.000 0.790 11 A CB 1.005 20.225 19.000 0.366 0.000 1.206 11 A HN 0.675 nan 8.150 nan 0.000 0.470 12 V N 2.064 122.064 119.914 0.144 0.000 2.448 12 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 12 V C 0.614 176.778 176.094 0.117 0.000 1.025 12 V CA -0.513 61.856 62.300 0.115 0.000 0.859 12 V CB 1.703 33.563 31.823 0.061 0.000 0.988 12 V HN 0.904 nan 8.190 nan 0.000 0.431 13 S N 4.673 120.451 115.700 0.130 0.000 2.531 13 S HA 0.399 4.869 4.470 -0.000 0.000 0.279 13 S C 0.134 174.775 174.600 0.069 0.000 1.305 13 S CA -0.282 57.990 58.200 0.120 0.000 1.058 13 S CB 0.138 63.446 63.200 0.180 0.000 0.899 13 S HN 0.608 nan 8.310 nan 0.000 0.493 14 R N 3.322 123.858 120.500 0.060 0.000 2.460 14 R HA 0.381 4.721 4.340 -0.000 0.000 0.303 14 R C -2.728 173.590 176.300 0.031 0.000 0.968 14 R CA -2.045 54.076 56.100 0.035 0.000 0.889 14 R CB 0.884 31.203 30.300 0.032 0.000 1.123 14 R HN 0.339 nan 8.270 nan 0.000 0.455 15 P HA 0.078 nan 4.420 nan 0.000 0.270 15 P C 0.434 177.743 177.300 0.014 0.000 1.242 15 P CA 0.524 63.633 63.100 0.014 0.000 0.768 15 P CB 0.830 32.530 31.700 -0.001 0.000 0.820 16 G N 1.736 110.547 108.800 0.018 0.000 2.175 16 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 16 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 16 G C -0.401 174.509 174.900 0.017 0.000 0.982 16 G CA -0.480 44.629 45.100 0.015 0.000 0.641 16 G HN 0.470 nan 8.290 nan 0.000 0.527 17 L N -0.248 120.989 121.223 0.023 0.000 2.388 17 L HA 0.655 4.995 4.340 -0.000 0.000 0.264 17 L C 1.009 177.898 176.870 0.031 0.000 0.998 17 L CA -0.346 54.509 54.840 0.025 0.000 0.817 17 L CB 1.785 43.859 42.059 0.025 0.000 1.338 17 L HN 0.310 nan 8.230 nan 0.000 0.414 18 E N 0.707 120.924 120.200 0.028 0.000 2.318 18 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 18 E C -0.287 176.337 176.600 0.039 0.000 0.998 18 E CA 0.644 57.062 56.400 0.029 0.000 0.859 18 E CB 0.493 30.205 29.700 0.020 0.000 0.812 18 E HN 0.450 nan 8.360 nan 0.000 0.492 19 E N 2.559 122.786 120.200 0.045 0.000 2.197 19 E HA 0.243 4.592 4.350 -0.000 0.000 0.281 19 E C -2.236 174.410 176.600 0.076 0.000 0.995 19 E CA -2.537 53.899 56.400 0.060 0.000 0.808 19 E CB 1.312 31.046 29.700 0.056 0.000 1.093 19 E HN 0.242 nan 8.360 nan 0.000 0.394 20 P HA 0.185 nan 4.420 nan 0.000 0.274 20 P C -0.191 177.188 177.300 0.131 0.000 1.231 20 P CA -0.582 62.593 63.100 0.125 0.000 0.790 20 P CB 0.757 32.562 31.700 0.175 0.000 0.951 21 R N 2.161 122.727 120.500 0.110 0.000 2.421 21 R HA 0.120 4.460 4.340 -0.000 0.000 0.305 21 R C -1.252 175.137 176.300 0.149 0.000 1.039 21 R CA 0.075 56.235 56.100 0.100 0.000 1.003 21 R CB -1.026 29.304 30.300 0.050 0.000 0.959 21 R HN 0.507 nan 8.270 nan 0.000 0.427 22 Y N 5.740 126.062 120.300 0.036 0.000 2.328 22 Y HA 0.535 5.084 4.550 -0.000 0.000 0.336 22 Y C -1.051 174.880 175.900 0.052 0.000 0.960 22 Y CA -1.071 57.032 58.100 0.005 0.000 1.134 22 Y CB 1.003 39.462 38.460 -0.003 0.000 1.166 22 Y HN 0.551 nan 8.280 nan 0.000 0.464 23 I N 5.420 125.649 120.570 -0.568 0.000 2.466 23 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 23 I C -0.753 174.994 176.117 -0.616 0.000 1.026 23 I CA -0.793 60.248 61.300 -0.431 0.000 1.078 23 I CB 2.026 39.905 38.000 -0.201 0.000 1.249 23 I HN 0.572 nan 8.210 nan 0.000 0.429 24 S N 5.731 121.194 115.700 -0.395 0.000 2.532 24 S HA 0.752 5.222 4.470 -0.000 0.000 0.299 24 S C -1.055 173.555 174.600 0.016 0.000 1.105 24 S CA -0.444 57.658 58.200 -0.163 0.000 1.018 24 S CB 1.476 64.655 63.200 -0.035 0.000 1.021 24 S HN 0.319 nan 8.310 nan 0.000 0.483 25 V N 3.835 123.788 119.914 0.065 0.000 2.531 25 V HA 0.749 4.868 4.120 -0.000 0.000 0.301 25 V C 0.806 176.753 176.094 -0.246 0.000 1.034 25 V CA -0.616 61.612 62.300 -0.121 0.000 0.865 25 V CB 1.559 33.259 31.823 -0.204 0.000 0.995 25 V HN 0.984 nan 8.190 nan 0.000 0.424 26 G N 2.788 111.238 108.800 -0.583 0.000 2.367 26 G HA2 0.655 4.615 3.960 -0.000 0.000 0.314 26 G HA3 0.655 4.615 3.960 -0.000 0.000 0.314 26 G C -1.607 172.903 174.900 -0.651 0.000 1.130 26 G CA -0.277 44.261 45.100 -0.938 0.000 0.864 26 G HN 0.499 nan 8.290 nan 0.000 0.486 27 Y N 0.053 120.350 120.300 -0.004 0.000 2.462 27 Y HA 0.524 5.074 4.550 -0.000 0.000 0.346 27 Y C -0.150 175.844 175.900 0.158 0.000 0.976 27 Y CA -0.919 57.268 58.100 0.146 0.000 1.044 27 Y CB 2.819 41.221 38.460 -0.096 0.000 1.230 27 Y HN 0.348 nan 8.280 nan 0.000 0.455 28 V N 2.681 122.729 119.914 0.222 0.000 2.444 28 V HA 0.254 4.374 4.120 -0.000 0.000 0.294 28 V C -0.722 175.441 176.094 0.116 0.000 1.022 28 V CA -1.044 61.277 62.300 0.034 0.000 0.850 28 V CB 1.337 33.056 31.823 -0.173 0.000 0.992 28 V HN 0.910 nan 8.190 nan 0.000 0.426 29 D N 4.286 124.735 120.400 0.080 0.000 2.811 29 D HA -0.200 4.440 4.640 -0.000 0.000 0.231 29 D C 0.792 177.137 176.300 0.075 0.000 1.157 29 D CA 1.368 55.408 54.000 0.067 0.000 0.716 29 D CB -0.905 39.951 40.800 0.094 0.000 1.077 29 D HN 0.843 nan 8.370 nan 0.000 0.428 30 N N -2.614 116.138 118.700 0.087 0.000 2.967 30 N HA -0.231 4.509 4.740 -0.000 0.000 0.241 30 N C 0.011 175.669 175.510 0.248 0.000 0.983 30 N CA 1.319 54.391 53.050 0.037 0.000 0.918 30 N CB -0.786 37.664 38.487 -0.061 0.000 1.109 30 N HN 0.486 nan 8.380 nan 0.000 0.567 31 K N 2.167 122.786 120.400 0.365 0.000 2.358 31 K HA 0.339 4.659 4.320 -0.000 0.000 0.260 31 K C -0.323 176.491 176.600 0.358 0.000 0.956 31 K CA -0.551 55.974 56.287 0.396 0.000 0.834 31 K CB 1.184 33.915 32.500 0.386 0.000 1.102 31 K HN 0.161 nan 8.250 nan 0.000 0.431 32 E N 4.098 124.409 120.200 0.186 0.000 2.465 32 E HA -0.030 4.320 4.350 -0.000 0.000 0.260 32 E C -0.336 176.246 176.600 -0.030 0.000 0.980 32 E CA 0.162 56.423 56.400 -0.232 0.000 0.927 32 E CB 0.246 29.770 29.700 -0.293 0.000 0.934 32 E HN 0.674 nan 8.360 nan 0.000 0.459 33 F N 3.907 123.675 119.950 -0.303 0.000 2.819 33 F HA 0.255 4.782 4.527 -0.000 0.000 0.325 33 F C -0.470 175.174 175.800 -0.261 0.000 1.041 33 F CA -0.014 57.791 58.000 -0.324 0.000 1.184 33 F CB 0.245 39.025 39.000 -0.367 0.000 1.019 33 F HN 0.187 nan 8.300 nan 0.000 0.590 34 V N -0.505 118.938 119.914 -0.784 0.000 3.206 34 V HA 0.787 4.907 4.120 -0.000 0.000 0.305 34 V C -1.161 174.824 176.094 -0.182 0.000 1.257 34 V CA -1.239 60.831 62.300 -0.383 0.000 1.057 34 V CB 1.866 33.471 31.823 -0.364 0.000 1.075 34 V HN 0.472 nan 8.190 nan 0.000 0.443 35 R N 0.892 121.455 120.500 0.105 0.000 2.633 35 R HA 0.630 4.970 4.340 -0.000 0.000 0.255 35 R C -2.682 173.565 176.300 -0.088 0.000 1.106 35 R CA -0.448 55.647 56.100 -0.009 0.000 0.959 35 R CB 1.993 32.221 30.300 -0.120 0.000 1.259 35 R HN 0.981 nan 8.270 nan 0.000 0.453 36 F N 3.421 123.086 119.950 -0.476 0.000 2.529 36 F HA 0.538 5.065 4.527 -0.000 0.000 0.320 36 F C -1.404 174.199 175.800 -0.329 0.000 1.118 36 F CA -0.543 57.113 58.000 -0.574 0.000 0.915 36 F CB 1.922 40.276 39.000 -1.078 0.000 1.161 36 F HN 0.477 nan 8.300 nan 0.000 0.445 37 D N 2.745 122.683 120.400 -0.769 0.000 2.788 37 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 37 D C 0.371 176.290 176.300 -0.635 0.000 1.236 37 D CA -0.063 53.653 54.000 -0.473 0.000 0.898 37 D CB 2.243 42.866 40.800 -0.295 0.000 1.401 37 D HN 0.567 nan 8.370 nan 0.000 0.549 38 S N 2.324 117.878 115.700 -0.243 0.000 2.474 38 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 38 S C 1.012 175.554 174.600 -0.097 0.000 0.997 38 S CA 0.685 58.840 58.200 -0.075 0.000 0.949 38 S CB 0.192 63.525 63.200 0.222 0.000 0.766 38 S HN 0.347 nan 8.310 nan 0.000 0.517 39 D N 2.264 122.595 120.400 -0.115 0.000 2.289 39 D HA 0.357 4.997 4.640 -0.000 0.000 0.207 39 D C 1.131 177.362 176.300 -0.116 0.000 0.966 39 D CA 0.700 54.648 54.000 -0.088 0.000 0.868 39 D CB -0.407 40.352 40.800 -0.068 0.000 0.943 39 D HN 0.604 nan 8.370 nan 0.000 0.514 40 A N 0.832 123.543 122.820 -0.180 0.000 2.577 40 A HA -0.119 4.201 4.320 -0.000 0.000 0.233 40 A C 1.546 179.052 177.584 -0.130 0.000 1.076 40 A CA 0.202 52.135 52.037 -0.174 0.000 0.767 40 A CB 0.182 19.032 19.000 -0.249 0.000 1.017 40 A HN 0.149 nan 8.150 nan 0.000 0.511 41 E N 0.128 120.265 120.200 -0.105 0.000 2.028 41 E HA -0.174 4.175 4.350 -0.000 0.000 0.191 41 E C 0.098 176.657 176.600 -0.069 0.000 0.988 41 E CA 1.077 57.433 56.400 -0.074 0.000 0.799 41 E CB 0.004 29.666 29.700 -0.063 0.000 0.755 41 E HN 0.654 nan 8.360 nan 0.000 0.447 42 N N 0.981 119.632 118.700 -0.083 0.000 2.546 42 N HA 0.187 4.927 4.740 -0.000 0.000 0.238 42 N C -2.762 172.678 175.510 -0.116 0.000 0.984 42 N CA -2.139 50.870 53.050 -0.069 0.000 0.935 42 N CB 1.405 39.865 38.487 -0.044 0.000 1.122 42 N HN -0.149 nan 8.380 nan 0.000 0.510 43 P HA 0.182 nan 4.420 nan 0.000 0.269 43 P C -0.720 176.512 177.300 -0.113 0.000 1.263 43 P CA 0.145 63.072 63.100 -0.289 0.000 0.813 43 P CB 0.074 31.682 31.700 -0.154 0.000 0.868 44 R N 1.658 122.038 120.500 -0.201 0.000 2.734 44 R HA 0.468 4.808 4.340 -0.000 0.000 0.271 44 R C -1.223 175.173 176.300 0.161 0.000 1.021 44 R CA -1.013 55.178 56.100 0.152 0.000 0.893 44 R CB 0.585 30.960 30.300 0.124 0.000 1.244 44 R HN 0.025 nan 8.270 nan 0.000 0.464 45 Y N 1.157 121.699 120.300 0.404 0.000 2.411 45 Y HA 0.170 4.720 4.550 -0.000 0.000 0.333 45 Y C 0.163 176.129 175.900 0.110 0.000 1.186 45 Y CA 0.788 59.112 58.100 0.373 0.000 1.381 45 Y CB 0.980 39.752 38.460 0.519 0.000 1.273 45 Y HN 0.415 nan 8.280 nan 0.000 0.546 46 E N 5.240 125.512 120.200 0.120 0.000 2.266 46 E HA 0.307 4.657 4.350 -0.000 0.000 0.268 46 E C -2.794 173.656 176.600 -0.250 0.000 0.879 46 E CA -2.343 53.883 56.400 -0.290 0.000 0.762 46 E CB 1.703 31.267 29.700 -0.228 0.000 1.199 46 E HN 0.291 nan 8.360 nan 0.000 0.422 47 P HA 0.140 nan 4.420 nan 0.000 0.268 47 P C 0.147 177.339 177.300 -0.181 0.000 1.205 47 P CA -0.192 62.810 63.100 -0.163 0.000 0.771 47 P CB 0.909 32.501 31.700 -0.179 0.000 0.858 48 R N 0.647 121.038 120.500 -0.181 0.000 2.549 48 R HA 0.500 4.840 4.340 -0.000 0.000 0.361 48 R C -0.031 176.169 176.300 -0.166 0.000 0.969 48 R CA -0.241 55.758 56.100 -0.168 0.000 1.158 48 R CB 0.759 30.956 30.300 -0.171 0.000 1.456 48 R HN 0.546 nan 8.270 nan 0.000 0.540 49 A N 1.069 123.729 122.820 -0.266 0.000 2.488 49 A HA 0.602 4.922 4.320 -0.000 0.000 0.298 49 A C -2.346 174.977 177.584 -0.434 0.000 1.044 49 A CA -1.179 50.651 52.037 -0.345 0.000 0.693 49 A CB 2.041 20.728 19.000 -0.521 0.000 1.272 49 A HN -0.191 nan 8.150 nan 0.000 0.402 50 P HA -0.130 nan 4.420 nan 0.000 0.216 50 P C 1.406 178.697 177.300 -0.014 0.000 1.153 50 P CA 1.436 64.496 63.100 -0.067 0.000 0.848 50 P CB -0.107 31.617 31.700 0.040 0.000 0.787 51 W N -1.962 119.384 121.300 0.078 0.000 2.662 51 W HA -0.010 4.650 4.660 -0.000 0.000 0.249 51 W C 0.579 177.173 176.519 0.124 0.000 1.251 51 W CA 0.390 57.788 57.345 0.089 0.000 1.277 51 W CB -1.427 28.079 29.460 0.077 0.000 1.140 51 W HN -0.025 nan 8.180 nan 0.000 0.645 52 M N 0.965 120.447 119.600 -0.197 0.000 2.502 52 M HA 0.033 4.513 4.480 -0.000 0.000 0.243 52 M C 1.478 177.888 176.300 0.183 0.000 1.130 52 M CA 0.669 55.929 55.300 -0.066 0.000 1.055 52 M CB -0.635 31.856 32.600 -0.183 0.000 1.457 52 M HN 0.099 nan 8.290 nan 0.000 0.488 53 E N 0.374 120.654 120.200 0.132 0.000 2.268 53 E HA -0.164 4.185 4.350 -0.000 0.000 0.195 53 E C 1.571 178.284 176.600 0.188 0.000 0.995 53 E CA 0.630 57.128 56.400 0.163 0.000 0.836 53 E CB -0.025 29.724 29.700 0.082 0.000 0.763 53 E HN 0.588 nan 8.360 nan 0.000 0.491 54 Q N 0.786 120.693 119.800 0.178 0.000 2.515 54 Q HA -0.096 4.244 4.340 -0.000 0.000 0.215 54 Q C -0.012 176.076 176.000 0.146 0.000 0.983 54 Q CA 0.601 56.503 55.803 0.164 0.000 0.905 54 Q CB -0.001 28.849 28.738 0.187 0.000 0.961 54 Q HN 0.204 nan 8.270 nan 0.000 0.503 55 E N 0.911 121.195 120.200 0.140 0.000 2.227 55 E HA 0.307 4.657 4.350 -0.000 0.000 0.282 55 E C 0.135 176.858 176.600 0.206 0.000 1.015 55 E CA -0.164 56.256 56.400 0.033 0.000 0.823 55 E CB 1.286 30.683 29.700 -0.503 0.000 1.081 55 E HN 0.168 nan 8.360 nan 0.000 0.396 56 G N 2.499 111.408 108.800 0.181 0.000 2.599 56 G HA2 0.184 4.144 3.960 -0.000 0.000 0.264 56 G HA3 0.184 4.144 3.960 -0.000 0.000 0.264 56 G C -1.641 173.447 174.900 0.314 0.000 1.200 56 G CA -1.054 44.184 45.100 0.231 0.000 0.896 56 G HN 0.267 nan 8.290 nan 0.000 0.536 57 P HA -0.052 nan 4.420 nan 0.000 0.221 57 P C 1.230 178.698 177.300 0.279 0.000 1.145 57 P CA 1.036 64.341 63.100 0.342 0.000 0.795 57 P CB 0.255 32.085 31.700 0.216 0.000 0.775 58 E N -1.585 118.736 120.200 0.201 0.000 2.106 58 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 58 E C 1.890 178.550 176.600 0.100 0.000 0.984 58 E CA 0.964 57.448 56.400 0.140 0.000 0.806 58 E CB -1.285 28.489 29.700 0.123 0.000 0.750 58 E HN 0.347 nan 8.360 nan 0.000 0.458 59 Y N -0.004 120.268 120.300 -0.046 0.000 2.070 59 Y HA -0.267 4.283 4.550 -0.000 0.000 0.280 59 Y C 1.660 177.392 175.900 -0.279 0.000 1.148 59 Y CA 1.791 59.741 58.100 -0.251 0.000 1.125 59 Y CB -0.520 37.668 38.460 -0.453 0.000 0.975 59 Y HN 0.058 nan 8.280 nan 0.000 0.492 60 W N 0.431 121.876 121.300 0.243 0.000 2.374 60 W HA -0.123 4.537 4.660 -0.000 0.000 0.288 60 W C 2.398 178.955 176.519 0.064 0.000 1.218 60 W CA 1.130 58.571 57.345 0.159 0.000 1.245 60 W CB -0.409 29.182 29.460 0.218 0.000 1.126 60 W HN 0.147 nan 8.180 nan 0.000 0.545 61 E N 0.992 121.330 120.200 0.230 0.000 2.072 61 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 61 E C 2.162 178.786 176.600 0.040 0.000 0.985 61 E CA 1.369 57.853 56.400 0.139 0.000 0.801 61 E CB -0.293 29.479 29.700 0.119 0.000 0.750 61 E HN 0.136 nan 8.360 nan 0.000 0.452 62 R N -0.024 120.438 120.500 -0.062 0.000 2.090 62 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 62 R C 1.803 177.978 176.300 -0.208 0.000 1.110 62 R CA 1.264 57.281 56.100 -0.139 0.000 0.973 62 R CB 0.019 30.200 30.300 -0.197 0.000 0.869 62 R HN 0.103 nan 8.270 nan 0.000 0.440 63 E N -0.156 119.852 120.200 -0.320 0.000 2.047 63 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 63 E C 1.945 178.585 176.600 0.066 0.000 0.987 63 E CA 1.586 57.773 56.400 -0.355 0.000 0.799 63 E CB -0.419 28.872 29.700 -0.682 0.000 0.752 63 E HN 0.305 nan 8.360 nan 0.000 0.449 64 T N 1.692 116.384 114.554 0.230 0.000 2.720 64 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 64 T C 1.841 176.590 174.700 0.082 0.000 1.037 64 T CA 1.383 63.651 62.100 0.281 0.000 1.144 64 T CB -0.114 68.942 68.868 0.315 0.000 0.864 64 T HN -0.002 nan 8.240 nan 0.000 0.444 65 Q N 1.195 121.017 119.800 0.037 0.000 2.061 65 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 65 Q C 2.266 178.230 176.000 -0.061 0.000 0.984 65 Q CA 1.604 57.402 55.803 -0.009 0.000 0.846 65 Q CB -0.339 28.393 28.738 -0.011 0.000 0.902 65 Q HN 0.470 nan 8.270 nan 0.000 0.421 66 K N -0.379 119.969 120.400 -0.086 0.000 2.074 66 K HA -0.168 4.152 4.320 -0.000 0.000 0.209 66 K C 1.935 178.441 176.600 -0.157 0.000 1.048 66 K CA 1.485 57.702 56.287 -0.118 0.000 0.926 66 K CB -0.315 32.092 32.500 -0.155 0.000 0.713 66 K HN 0.235 nan 8.250 nan 0.000 0.444 67 A N 1.560 124.252 122.820 -0.213 0.000 1.933 67 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 67 A C 1.724 178.983 177.584 -0.542 0.000 1.175 67 A CA 1.395 53.122 52.037 -0.516 0.000 0.628 67 A CB -0.197 18.074 19.000 -1.214 0.000 0.814 67 A HN 0.106 nan 8.150 nan 0.000 0.444 68 K N -0.312 119.907 120.400 -0.301 0.000 2.148 68 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 68 K C 2.035 178.559 176.600 -0.127 0.000 1.050 68 K CA 1.222 57.416 56.287 -0.155 0.000 0.942 68 K CB -0.921 31.554 32.500 -0.041 0.000 0.724 68 K HN 0.448 nan 8.250 nan 0.000 0.446 69 G N 1.722 110.452 108.800 -0.115 0.000 2.402 69 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 69 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 69 G C 1.510 176.392 174.900 -0.030 0.000 1.162 69 G CA 0.209 45.276 45.100 -0.054 0.000 0.777 69 G HN 0.200 nan 8.290 nan 0.000 0.539 70 Q N 0.532 120.245 119.800 -0.144 0.000 2.124 70 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 70 Q C 2.401 178.297 176.000 -0.174 0.000 0.977 70 Q CA 1.172 56.911 55.803 -0.107 0.000 0.850 70 Q CB -0.347 28.226 28.738 -0.275 0.000 0.901 70 Q HN 0.647 nan 8.270 nan 0.000 0.429 71 E N 0.338 120.231 120.200 -0.511 0.000 2.049 71 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 71 E C 2.066 178.677 176.600 0.020 0.000 1.007 71 E CA 1.118 57.324 56.400 -0.323 0.000 0.809 71 E CB 0.081 29.657 29.700 -0.205 0.000 0.749 71 E HN 0.276 nan 8.360 nan 0.000 0.450 72 Q N -0.446 119.378 119.800 0.041 0.000 2.119 72 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 72 Q C 1.761 177.842 176.000 0.134 0.000 0.972 72 Q CA 1.117 56.966 55.803 0.077 0.000 0.847 72 Q CB -0.626 28.139 28.738 0.045 0.000 0.903 72 Q HN 0.463 nan 8.270 nan 0.000 0.433 73 W N 0.275 121.592 121.300 0.028 0.000 2.355 73 W HA -0.191 4.469 4.660 -0.000 0.000 0.309 73 W C 1.622 178.150 176.519 0.015 0.000 1.206 73 W CA 1.255 58.608 57.345 0.013 0.000 1.284 73 W CB -0.290 29.179 29.460 0.016 0.000 1.145 73 W HN 0.056 nan 8.180 nan 0.000 0.502 74 F N 0.169 120.350 119.950 0.384 0.000 2.206 74 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 74 F C 2.701 178.547 175.800 0.076 0.000 1.090 74 F CA 1.945 60.127 58.000 0.304 0.000 1.323 74 F CB -0.977 38.252 39.000 0.380 0.000 1.028 74 F HN -0.203 nan 8.300 nan 0.000 0.492 75 R N 0.404 121.037 120.500 0.221 0.000 2.083 75 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 75 R C 2.047 178.327 176.300 -0.033 0.000 1.137 75 R CA 1.922 58.077 56.100 0.091 0.000 0.951 75 R CB -0.586 29.756 30.300 0.071 0.000 0.851 75 R HN 0.181 nan 8.270 nan 0.000 0.434 76 V N 0.376 120.220 119.914 -0.118 0.000 2.323 76 V HA -0.175 3.944 4.120 -0.000 0.000 0.244 76 V C 2.320 178.214 176.094 -0.332 0.000 1.041 76 V CA 1.985 64.155 62.300 -0.216 0.000 1.025 76 V CB -0.323 31.353 31.823 -0.244 0.000 0.656 76 V HN 0.368 nan 8.190 nan 0.000 0.451 77 S N 0.236 115.643 115.700 -0.489 0.000 2.383 77 S HA -0.179 4.291 4.470 -0.000 0.000 0.229 77 S C 1.909 176.249 174.600 -0.434 0.000 1.030 77 S CA 1.352 59.192 58.200 -0.600 0.000 1.002 77 S CB -0.416 62.244 63.200 -0.901 0.000 0.829 77 S HN 0.328 nan 8.310 nan 0.000 0.467 78 L N 1.888 122.969 121.223 -0.237 0.000 2.046 78 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 78 L C 2.430 179.188 176.870 -0.187 0.000 1.077 78 L CA 1.608 56.373 54.840 -0.125 0.000 0.747 78 L CB -0.894 41.201 42.059 0.061 0.000 0.896 78 L HN 0.210 nan 8.230 nan 0.000 0.432 79 R N -0.594 119.797 120.500 -0.180 0.000 2.091 79 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 79 R C 1.946 178.068 176.300 -0.297 0.000 1.136 79 R CA 1.554 57.543 56.100 -0.186 0.000 0.959 79 R CB -0.094 30.117 30.300 -0.149 0.000 0.856 79 R HN 0.453 nan 8.270 nan 0.000 0.437 80 N N 0.760 119.208 118.700 -0.420 0.000 2.166 80 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 80 N C 1.820 176.763 175.510 -0.945 0.000 1.019 80 N CA 1.051 53.711 53.050 -0.650 0.000 0.856 80 N CB -0.294 37.773 38.487 -0.700 0.000 0.993 80 N HN 0.220 nan 8.380 nan 0.000 0.426 81 L N -0.034 120.715 121.223 -0.790 0.000 2.191 81 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 81 L C 1.833 178.521 176.870 -0.302 0.000 1.103 81 L CA 0.339 54.759 54.840 -0.699 0.000 0.769 81 L CB -0.283 41.119 42.059 -1.095 0.000 0.908 81 L HN 0.105 nan 8.230 nan 0.000 0.438 82 L N 0.067 121.128 121.223 -0.270 0.000 2.042 82 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 82 L C 2.550 179.372 176.870 -0.080 0.000 1.076 82 L CA 2.117 56.871 54.840 -0.142 0.000 0.749 82 L CB -1.739 40.235 42.059 -0.142 0.000 0.893 82 L HN 0.231 nan 8.230 nan 0.000 0.432 83 G N -1.835 106.870 108.800 -0.157 0.000 2.433 83 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 83 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 83 G C 1.429 176.349 174.900 0.034 0.000 1.186 83 G CA 0.651 45.704 45.100 -0.077 0.000 0.779 83 G HN 0.315 nan 8.290 nan 0.000 0.543 84 Y N -0.290 119.918 120.300 -0.155 0.000 2.256 84 Y HA -0.048 4.502 4.550 -0.000 0.000 0.288 84 Y C 1.982 177.657 175.900 -0.375 0.000 1.155 84 Y CA 0.139 58.065 58.100 -0.291 0.000 1.203 84 Y CB -0.760 37.454 38.460 -0.411 0.000 0.980 84 Y HN 0.350 nan 8.280 nan 0.000 0.530 85 Y N -0.639 119.725 120.300 0.107 0.000 2.467 85 Y HA 0.164 4.713 4.550 -0.000 0.000 0.250 85 Y C 0.837 176.770 175.900 0.055 0.000 1.155 85 Y CA -0.455 57.700 58.100 0.093 0.000 1.249 85 Y CB -0.194 38.350 38.460 0.139 0.000 1.146 85 Y HN 0.062 nan 8.280 nan 0.000 0.524 86 N N 1.706 120.483 118.700 0.128 0.000 2.705 86 N HA -0.250 4.490 4.740 -0.000 0.000 0.255 86 N C -0.915 174.650 175.510 0.092 0.000 1.008 86 N CA 0.532 53.630 53.050 0.081 0.000 0.742 86 N CB -0.931 37.593 38.487 0.062 0.000 0.906 86 N HN 0.502 nan 8.380 nan 0.000 0.541 87 Q N 0.292 120.140 119.800 0.081 0.000 2.230 87 Q HA 0.448 4.788 4.340 -0.000 0.000 0.253 87 Q C -0.025 176.006 176.000 0.051 0.000 0.919 87 Q CA -0.700 55.142 55.803 0.066 0.000 0.908 87 Q CB 1.117 29.850 28.738 -0.007 0.000 1.245 87 Q HN 0.429 nan 8.270 nan 0.000 0.437 88 S N 1.085 116.836 115.700 0.085 0.000 2.584 88 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 88 S C 0.055 174.709 174.600 0.090 0.000 1.346 88 S CA -0.650 57.596 58.200 0.076 0.000 1.018 88 S CB 0.824 64.069 63.200 0.075 0.000 0.899 88 S HN 0.717 nan 8.310 nan 0.000 0.542 89 A N 1.373 124.230 122.820 0.061 0.000 2.366 89 A HA 0.632 4.952 4.320 -0.000 0.000 0.250 89 A C 1.251 178.878 177.584 0.071 0.000 1.099 89 A CA 0.276 52.349 52.037 0.061 0.000 0.794 89 A CB -1.058 17.963 19.000 0.036 0.000 1.056 89 A HN 1.882 nan 8.150 nan 0.000 0.499 90 G N -0.855 107.983 108.800 0.063 0.000 2.525 90 G HA2 0.442 4.402 3.960 -0.000 0.000 0.248 90 G HA3 0.442 4.402 3.960 -0.000 0.000 0.248 90 G C 1.313 176.255 174.900 0.070 0.000 1.238 90 G CA 0.547 45.677 45.100 0.050 0.000 0.926 90 G HN 3.102 nan 8.290 nan 0.000 0.574 91 G N -1.774 107.037 108.800 0.017 0.000 2.870 91 G HA2 0.325 4.285 3.960 -0.000 0.000 0.685 91 G HA3 0.325 4.285 3.960 -0.000 0.000 0.685 91 G C 0.120 174.928 174.900 -0.154 0.000 1.556 91 G CA 0.977 46.030 45.100 -0.078 0.000 1.042 91 G HN 2.221 nan 8.290 nan 0.000 0.592 92 S N 1.392 116.883 115.700 -0.349 0.000 2.472 92 S HA 0.776 5.246 4.470 -0.000 0.000 0.303 92 S C -0.317 173.935 174.600 -0.579 0.000 1.099 92 S CA -0.728 57.302 58.200 -0.282 0.000 1.077 92 S CB 0.698 63.811 63.200 -0.146 0.000 1.031 92 S HN 0.712 nan 8.310 nan 0.000 0.487 93 H N 1.326 120.392 119.070 -0.007 0.000 2.895 93 H HA 0.474 5.030 4.556 -0.000 0.000 0.373 93 H C -0.509 174.820 175.328 0.002 0.000 1.174 93 H CA -0.630 55.385 56.048 -0.055 0.000 1.144 93 H CB 1.861 31.633 29.762 0.015 0.000 1.793 93 H HN 0.677 nan 8.280 nan 0.000 0.551 94 T N 0.036 114.618 114.554 0.047 0.000 2.841 94 T HA 0.536 4.886 4.350 -0.000 0.000 0.283 94 T C -0.679 174.163 174.700 0.236 0.000 1.000 94 T CA -0.886 61.284 62.100 0.116 0.000 0.977 94 T CB 1.632 70.528 68.868 0.047 0.000 0.979 94 T HN 0.227 nan 8.240 nan 0.000 0.446 95 L N 2.090 123.528 121.223 0.357 0.000 2.385 95 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 95 L C -0.838 176.350 176.870 0.531 0.000 0.990 95 L CA -0.292 54.833 54.840 0.475 0.000 0.821 95 L CB 2.022 44.391 42.059 0.518 0.000 1.279 95 L HN 0.885 nan 8.230 nan 0.000 0.412 96 Q N 3.391 123.476 119.800 0.475 0.000 2.413 96 Q HA 0.620 4.959 4.340 -0.000 0.000 0.276 96 Q C -1.587 174.633 176.000 0.367 0.000 1.099 96 Q CA -0.713 55.318 55.803 0.380 0.000 0.814 96 Q CB 2.830 31.678 28.738 0.183 0.000 1.379 96 Q HN 0.622 nan 8.270 nan 0.000 0.436 97 Q N 2.036 121.973 119.800 0.228 0.000 2.289 97 Q HA 0.535 4.875 4.340 -0.000 0.000 0.270 97 Q C -1.732 174.179 176.000 -0.148 0.000 1.038 97 Q CA -0.377 55.379 55.803 -0.078 0.000 0.812 97 Q CB 1.770 30.533 28.738 0.042 0.000 1.300 97 Q HN 0.630 nan 8.270 nan 0.000 0.427 98 M N 2.539 121.964 119.600 -0.291 0.000 2.311 98 M HA 0.518 4.998 4.480 -0.000 0.000 0.325 98 M C -0.865 175.386 176.300 -0.083 0.000 1.061 98 M CA -0.648 54.487 55.300 -0.274 0.000 0.957 98 M CB 2.173 34.469 32.600 -0.505 0.000 1.646 98 M HN 0.765 nan 8.290 nan 0.000 0.434 99 S N 1.611 117.386 115.700 0.125 0.000 2.556 99 S HA 1.034 5.504 4.470 -0.000 0.000 0.271 99 S C -0.580 174.255 174.600 0.392 0.000 1.135 99 S CA -0.172 58.161 58.200 0.222 0.000 0.858 99 S CB 2.578 65.878 63.200 0.166 0.000 1.114 99 S HN 1.189 nan 8.310 nan 0.000 0.468 100 G N -0.269 108.789 108.800 0.430 0.000 2.352 100 G HA2 0.436 4.396 3.960 -0.000 0.000 0.283 100 G HA3 0.436 4.396 3.960 -0.000 0.000 0.283 100 G C -0.793 174.346 174.900 0.399 0.000 1.308 100 G CA -0.111 45.258 45.100 0.447 0.000 0.892 100 G HN 2.129 nan 8.290 nan 0.000 0.504 101 c N -1.118 117.675 118.600 0.323 0.000 2.994 101 c HA 0.889 5.459 4.570 -0.000 0.000 0.304 101 c C -1.186 173.042 174.090 0.231 0.000 1.273 101 c CA -1.234 55.259 56.329 0.274 0.000 1.537 101 c CB 1.695 44.295 42.510 0.149 0.000 2.001 101 c HN 0.728 nan 8.230 nan 0.000 0.471 102 D N 1.302 121.839 120.400 0.228 0.000 2.192 102 D HA 0.680 5.320 4.640 -0.000 0.000 0.246 102 D C -0.525 175.800 176.300 0.041 0.000 1.042 102 D CA -0.042 54.036 54.000 0.131 0.000 0.847 102 D CB 1.638 42.554 40.800 0.193 0.000 1.186 102 D HN 0.580 nan 8.370 nan 0.000 0.461 103 L N 1.265 122.461 121.223 -0.044 0.000 2.325 103 L HA 0.608 4.948 4.340 -0.000 0.000 0.278 103 L C 1.286 178.089 176.870 -0.112 0.000 1.023 103 L CA -0.902 53.879 54.840 -0.098 0.000 0.811 103 L CB 1.712 43.612 42.059 -0.264 0.000 1.249 103 L HN 0.324 nan 8.230 nan 0.000 0.431 104 G N 0.095 108.864 108.800 -0.051 0.000 2.563 104 G HA2 0.204 4.164 3.960 -0.000 0.000 0.283 104 G HA3 0.204 4.164 3.960 -0.000 0.000 0.283 104 G C 0.987 175.873 174.900 -0.023 0.000 1.309 104 G CA 0.218 45.299 45.100 -0.031 0.000 1.022 104 G HN 0.741 nan 8.290 nan 0.000 0.501 105 S N -0.341 115.373 115.700 0.024 0.000 2.399 105 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 105 S C 1.482 176.226 174.600 0.239 0.000 1.022 105 S CA 1.697 59.960 58.200 0.105 0.000 0.983 105 S CB -0.248 62.990 63.200 0.064 0.000 0.803 105 S HN 0.687 nan 8.310 nan 0.000 0.480 106 D N -0.721 119.786 120.400 0.177 0.000 2.346 106 D HA -0.089 4.551 4.640 -0.000 0.000 0.248 106 D C -0.170 176.320 176.300 0.316 0.000 1.173 106 D CA -0.339 53.783 54.000 0.202 0.000 0.878 106 D CB -1.180 39.690 40.800 0.116 0.000 0.919 106 D HN 0.522 nan 8.370 nan 0.000 0.513 107 W N 0.589 121.924 121.300 0.060 0.000 4.374 107 W HA -0.284 4.376 4.660 -0.000 0.000 0.313 107 W C 0.396 176.983 176.519 0.114 0.000 1.129 107 W CA 0.304 57.695 57.345 0.078 0.000 0.761 107 W CB -1.767 27.746 29.460 0.088 0.000 2.171 107 W HN 0.086 nan 8.180 nan 0.000 1.566 108 R N 0.409 121.043 120.500 0.222 0.000 2.500 108 R HA 0.411 4.751 4.340 -0.000 0.000 0.277 108 R C 0.148 176.505 176.300 0.095 0.000 1.026 108 R CA -1.309 54.885 56.100 0.156 0.000 1.058 108 R CB 0.580 30.944 30.300 0.107 0.000 1.078 108 R HN -0.087 nan 8.270 nan 0.000 0.509 109 L N 3.581 124.854 121.223 0.083 0.000 2.698 109 L HA -0.049 4.291 4.340 -0.000 0.000 0.272 109 L C 0.906 177.793 176.870 0.028 0.000 1.154 109 L CA 0.755 55.625 54.840 0.051 0.000 0.964 109 L CB 0.017 42.100 42.059 0.041 0.000 1.272 109 L HN 0.700 nan 8.230 nan 0.000 0.483 110 L N 4.730 125.966 121.223 0.022 0.000 2.072 110 L HA 0.124 4.464 4.340 -0.000 0.000 0.205 110 L C 1.022 177.885 176.870 -0.012 0.000 1.079 110 L CA 0.710 55.557 54.840 0.010 0.000 0.752 110 L CB 0.031 42.099 42.059 0.016 0.000 0.906 110 L HN 0.829 nan 8.230 nan 0.000 0.436 111 R N -1.596 118.897 120.500 -0.011 0.000 2.664 111 R HA 0.401 4.741 4.340 -0.000 0.000 0.260 111 R C -1.267 174.972 176.300 -0.102 0.000 1.062 111 R CA -0.169 55.864 56.100 -0.113 0.000 0.902 111 R CB 1.170 31.340 30.300 -0.215 0.000 1.258 111 R HN 0.072 nan 8.270 nan 0.000 0.465 112 G N 1.703 110.383 108.800 -0.201 0.000 2.432 112 G HA2 0.634 4.594 3.960 -0.000 0.000 0.331 112 G HA3 0.634 4.594 3.960 -0.000 0.000 0.331 112 G C -1.770 172.956 174.900 -0.290 0.000 1.170 112 G CA -0.290 44.758 45.100 -0.086 0.000 0.943 112 G HN 0.350 nan 8.290 nan 0.000 0.483 113 Y N -0.042 120.298 120.300 0.067 0.000 2.512 113 Y HA 0.694 5.243 4.550 -0.000 0.000 0.348 113 Y C -0.464 175.459 175.900 0.038 0.000 0.990 113 Y CA -1.207 56.920 58.100 0.046 0.000 1.033 113 Y CB 2.827 41.323 38.460 0.060 0.000 1.259 113 Y HN 0.381 nan 8.280 nan 0.000 0.461 114 L N 3.440 124.748 121.223 0.142 0.000 2.737 114 L HA 0.425 4.765 4.340 -0.000 0.000 0.261 114 L C -1.537 175.354 176.870 0.036 0.000 0.949 114 L CA -0.595 54.258 54.840 0.020 0.000 0.952 114 L CB 1.592 43.636 42.059 -0.026 0.000 1.337 114 L HN 0.869 nan 8.230 nan 0.000 0.430 115 Q N 3.622 123.355 119.800 -0.112 0.000 2.421 115 Q HA 0.722 5.062 4.340 -0.000 0.000 0.280 115 Q C -1.674 174.176 176.000 -0.250 0.000 1.085 115 Q CA -0.545 55.255 55.803 -0.005 0.000 0.807 115 Q CB 3.292 32.056 28.738 0.043 0.000 1.405 115 Q HN 0.417 nan 8.270 nan 0.000 0.419 116 F N 0.318 120.418 119.950 0.251 0.000 2.576 116 F HA 0.829 5.356 4.527 -0.000 0.000 0.313 116 F C -0.404 175.563 175.800 0.279 0.000 1.078 116 F CA -0.808 57.357 58.000 0.274 0.000 0.921 116 F CB 2.159 41.369 39.000 0.350 0.000 1.232 116 F HN 0.583 nan 8.300 nan 0.000 0.459 117 A N 2.021 125.096 122.820 0.425 0.000 2.414 117 A HA 0.724 5.044 4.320 -0.000 0.000 0.306 117 A C -2.394 175.405 177.584 0.359 0.000 1.054 117 A CA -0.622 51.625 52.037 0.350 0.000 0.724 117 A CB 1.253 20.380 19.000 0.212 0.000 1.267 117 A HN 0.670 nan 8.150 nan 0.000 0.418 118 Y N 1.326 121.720 120.300 0.156 0.000 2.393 118 Y HA 0.465 5.015 4.550 -0.000 0.000 0.341 118 Y C 0.325 176.245 175.900 0.033 0.000 0.988 118 Y CA -0.742 57.383 58.100 0.042 0.000 1.078 118 Y CB 1.232 39.644 38.460 -0.080 0.000 1.203 118 Y HN 0.903 nan 8.280 nan 0.000 0.453 119 E N 3.516 123.472 120.200 -0.407 0.000 2.476 119 E HA -0.234 4.115 4.350 -0.000 0.000 0.251 119 E C 1.034 177.568 176.600 -0.111 0.000 1.130 119 E CA 1.217 57.414 56.400 -0.339 0.000 0.736 119 E CB -1.756 27.675 29.700 -0.448 0.000 1.298 119 E HN 1.290 nan 8.360 nan 0.000 0.400 120 G N -0.185 108.601 108.800 -0.023 0.000 2.166 120 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.260 120 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.260 120 G C 0.265 175.194 174.900 0.048 0.000 0.986 120 G CA 0.907 46.019 45.100 0.021 0.000 0.683 120 G HN 0.349 nan 8.290 nan 0.000 0.527 121 R N 0.063 120.609 120.500 0.078 0.000 2.670 121 R HA 0.403 4.743 4.340 -0.000 0.000 0.289 121 R C -0.835 175.575 176.300 0.183 0.000 0.965 121 R CA -1.100 55.065 56.100 0.109 0.000 0.899 121 R CB 1.014 31.369 30.300 0.093 0.000 1.173 121 R HN 0.093 nan 8.270 nan 0.000 0.456 122 D N 1.824 122.323 120.400 0.166 0.000 2.583 122 D HA -0.144 4.496 4.640 -0.000 0.000 0.232 122 D C -0.086 176.384 176.300 0.283 0.000 1.128 122 D CA 0.978 55.100 54.000 0.204 0.000 0.859 122 D CB 0.488 41.375 40.800 0.144 0.000 1.169 122 D HN 0.476 nan 8.370 nan 0.000 0.481 123 Y N 2.840 123.265 120.300 0.208 0.000 2.687 123 Y HA 0.379 4.929 4.550 -0.000 0.000 0.246 123 Y C 0.328 176.327 175.900 0.166 0.000 1.061 123 Y CA 0.080 58.303 58.100 0.203 0.000 1.400 123 Y CB 0.549 39.151 38.460 0.238 0.000 1.325 123 Y HN 0.418 nan 8.280 nan 0.000 0.498 124 I N 0.597 121.372 120.570 0.342 0.000 2.865 124 I HA 0.681 4.851 4.170 -0.000 0.000 0.302 124 I C -1.726 174.701 176.117 0.517 0.000 1.140 124 I CA -1.121 60.347 61.300 0.279 0.000 1.021 124 I CB 2.156 40.223 38.000 0.112 0.000 1.233 124 I HN 0.212 nan 8.210 nan 0.000 0.427 125 A N 5.801 128.917 122.820 0.495 0.000 2.455 125 A HA 0.610 4.929 4.320 -0.000 0.000 0.300 125 A C -1.702 176.100 177.584 0.363 0.000 1.040 125 A CA -0.511 51.785 52.037 0.433 0.000 0.697 125 A CB 1.564 20.707 19.000 0.239 0.000 1.265 125 A HN 0.603 nan 8.150 nan 0.000 0.407 126 L N 2.190 123.477 121.223 0.107 0.000 2.418 126 L HA 0.230 4.570 4.340 -0.000 0.000 0.274 126 L C 0.354 177.095 176.870 -0.216 0.000 1.135 126 L CA 0.424 55.007 54.840 -0.429 0.000 0.870 126 L CB -0.309 41.405 42.059 -0.575 0.000 1.154 126 L HN 0.783 nan 8.230 nan 0.000 0.462 127 N N 2.941 121.503 118.700 -0.229 0.000 2.371 127 N HA -0.022 4.718 4.740 -0.000 0.000 0.243 127 N C 0.825 176.238 175.510 -0.161 0.000 1.287 127 N CA 0.146 53.114 53.050 -0.136 0.000 0.911 127 N CB 0.435 38.865 38.487 -0.095 0.000 1.142 127 N HN 0.750 nan 8.380 nan 0.000 0.451 128 E N 0.608 120.726 120.200 -0.136 0.000 2.219 128 E HA -0.279 4.071 4.350 -0.000 0.000 0.198 128 E C 0.646 177.168 176.600 -0.131 0.000 0.998 128 E CA 1.478 57.783 56.400 -0.159 0.000 0.818 128 E CB 0.036 29.655 29.700 -0.135 0.000 0.741 128 E HN 0.652 nan 8.360 nan 0.000 0.477 129 D N -0.008 120.328 120.400 -0.107 0.000 2.348 129 D HA -0.174 4.466 4.640 -0.000 0.000 0.216 129 D C 0.821 177.064 176.300 -0.096 0.000 0.970 129 D CA 0.245 54.195 54.000 -0.085 0.000 0.889 129 D CB -0.070 40.692 40.800 -0.063 0.000 0.912 129 D HN 0.185 nan 8.370 nan 0.000 0.524 130 L N -1.300 119.838 121.223 -0.142 0.000 4.040 130 L HA -0.245 4.095 4.340 -0.000 0.000 0.410 130 L C 0.926 177.709 176.870 -0.145 0.000 1.187 130 L CA 0.703 55.450 54.840 -0.155 0.000 0.956 130 L CB -2.322 39.689 42.059 -0.079 0.000 2.022 130 L HN 0.238 nan 8.230 nan 0.000 0.897 131 K N -1.923 118.381 120.400 -0.160 0.000 2.424 131 K HA 0.263 4.583 4.320 -0.000 0.000 0.200 131 K C 0.898 177.413 176.600 -0.141 0.000 1.279 131 K CA 0.923 57.155 56.287 -0.092 0.000 0.918 131 K CB 0.597 33.080 32.500 -0.028 0.000 1.287 131 K HN 0.415 nan 8.250 nan 0.000 0.502 132 T N -0.642 113.797 114.554 -0.193 0.000 2.912 132 T HA 0.430 4.779 4.350 -0.000 0.000 0.280 132 T C -0.813 173.684 174.700 -0.338 0.000 0.989 132 T CA -0.687 61.339 62.100 -0.124 0.000 0.995 132 T CB 0.936 69.799 68.868 -0.009 0.000 1.077 132 T HN 0.076 nan 8.240 nan 0.000 0.531 133 W N 0.017 121.384 121.300 0.111 0.000 2.702 133 W HA 0.513 5.172 4.660 -0.000 0.000 0.331 133 W C -0.447 176.110 176.519 0.063 0.000 1.049 133 W CA -0.755 56.663 57.345 0.122 0.000 1.230 133 W CB 1.679 31.239 29.460 0.166 0.000 1.408 133 W HN 0.487 nan 8.180 nan 0.000 0.492 134 T N 2.917 117.637 114.554 0.276 0.000 2.770 134 T HA 0.592 4.942 4.350 -0.000 0.000 0.297 134 T C -0.053 174.723 174.700 0.128 0.000 0.997 134 T CA -0.396 61.797 62.100 0.156 0.000 0.949 134 T CB 0.509 69.441 68.868 0.107 0.000 0.941 134 T HN 0.475 nan 8.240 nan 0.000 0.457 135 A N 2.355 125.199 122.820 0.039 0.000 2.301 135 A HA 0.725 5.045 4.320 -0.000 0.000 0.298 135 A C 1.322 178.864 177.584 -0.069 0.000 1.185 135 A CA -0.567 51.419 52.037 -0.084 0.000 0.830 135 A CB 0.440 19.339 19.000 -0.168 0.000 1.112 135 A HN 0.934 nan 8.150 nan 0.000 0.508 136 A N 2.007 124.776 122.820 -0.086 0.000 2.072 136 A HA 0.326 4.645 4.320 -0.000 0.000 0.216 136 A C 0.703 178.273 177.584 -0.024 0.000 1.156 136 A CA 1.499 53.524 52.037 -0.019 0.000 0.701 136 A CB -0.227 18.797 19.000 0.039 0.000 0.816 136 A HN 0.930 nan 8.150 nan 0.000 0.458 137 D N -3.951 116.403 120.400 -0.077 0.000 2.752 137 D HA 0.255 4.895 4.640 -0.000 0.000 0.313 137 D C 0.658 176.889 176.300 -0.116 0.000 1.225 137 D CA -0.643 53.332 54.000 -0.042 0.000 0.976 137 D CB -0.202 40.635 40.800 0.061 0.000 1.443 137 D HN -0.172 nan 8.370 nan 0.000 0.515 138 M N 0.215 119.757 119.600 -0.097 0.000 2.086 138 M HA -0.010 4.470 4.480 -0.000 0.000 0.261 138 M C 2.088 178.232 176.300 -0.260 0.000 1.067 138 M CA 2.199 57.406 55.300 -0.155 0.000 1.116 138 M CB -1.603 30.924 32.600 -0.121 0.000 1.348 138 M HN 0.701 nan 8.290 nan 0.000 0.407 139 A N -0.096 122.541 122.820 -0.304 0.000 1.972 139 A HA 0.045 4.365 4.320 -0.000 0.000 0.219 139 A C 2.342 179.669 177.584 -0.428 0.000 1.169 139 A CA 1.873 53.645 52.037 -0.442 0.000 0.635 139 A CB -0.767 17.846 19.000 -0.644 0.000 0.810 139 A HN 0.500 nan 8.150 nan 0.000 0.446 140 A N -1.165 121.344 122.820 -0.519 0.000 2.066 140 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 140 A C 2.006 179.269 177.584 -0.535 0.000 1.157 140 A CA 1.214 52.726 52.037 -0.876 0.000 0.670 140 A CB -0.301 18.035 19.000 -1.107 0.000 0.804 140 A HN 0.485 nan 8.150 nan 0.000 0.453 141 Q N 0.071 119.644 119.800 -0.378 0.000 2.124 141 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 141 Q C 2.018 177.825 176.000 -0.321 0.000 0.977 141 Q CA 1.348 56.981 55.803 -0.283 0.000 0.850 141 Q CB -0.505 28.109 28.738 -0.207 0.000 0.901 141 Q HN 0.803 nan 8.270 nan 0.000 0.429 142 I N 0.432 120.753 120.570 -0.415 0.000 2.226 142 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 142 I C 2.117 177.960 176.117 -0.458 0.000 1.100 142 I CA 1.437 62.457 61.300 -0.467 0.000 1.374 142 I CB -0.516 37.032 38.000 -0.753 0.000 1.057 142 I HN 0.126 nan 8.210 nan 0.000 0.413 143 T N 0.190 114.426 114.554 -0.531 0.000 2.812 143 T HA -0.142 4.207 4.350 -0.000 0.000 0.264 143 T C 1.986 176.187 174.700 -0.832 0.000 1.042 143 T CA 1.044 62.710 62.100 -0.723 0.000 1.140 143 T CB -0.263 68.168 68.868 -0.727 0.000 0.870 143 T HN 0.290 nan 8.240 nan 0.000 0.445 144 R N 1.125 121.278 120.500 -0.578 0.000 2.094 144 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 144 R C 2.507 178.685 176.300 -0.203 0.000 1.137 144 R CA 1.645 57.532 56.100 -0.355 0.000 0.943 144 R CB -0.110 30.105 30.300 -0.142 0.000 0.850 144 R HN 0.288 nan 8.270 nan 0.000 0.433 145 R N 0.201 120.593 120.500 -0.180 0.000 2.075 145 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 145 R C 2.444 178.709 176.300 -0.058 0.000 1.126 145 R CA 1.793 57.839 56.100 -0.090 0.000 0.963 145 R CB -0.234 30.003 30.300 -0.104 0.000 0.858 145 R HN 0.200 nan 8.270 nan 0.000 0.435 146 K N -0.186 120.146 120.400 -0.113 0.000 2.074 146 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 146 K C 1.448 178.140 176.600 0.154 0.000 1.048 146 K CA 1.642 57.919 56.287 -0.016 0.000 0.926 146 K CB -0.045 32.411 32.500 -0.073 0.000 0.713 146 K HN 0.172 nan 8.250 nan 0.000 0.444 147 W N 1.501 122.694 121.300 -0.178 0.000 2.576 147 W HA 0.064 4.723 4.660 -0.000 0.000 0.270 147 W C 1.713 178.211 176.519 -0.036 0.000 1.255 147 W CA 0.338 57.561 57.345 -0.203 0.000 1.314 147 W CB -0.395 28.708 29.460 -0.594 0.000 1.101 147 W HN 0.238 nan 8.180 nan 0.000 0.595 148 E N -0.056 120.272 120.200 0.213 0.000 2.051 148 E HA -0.246 4.103 4.350 -0.000 0.000 0.192 148 E C 1.877 178.574 176.600 0.161 0.000 0.991 148 E CA 1.046 57.584 56.400 0.231 0.000 0.799 148 E CB -0.492 29.316 29.700 0.180 0.000 0.748 148 E HN 0.262 nan 8.360 nan 0.000 0.449 149 Q N 0.585 120.454 119.800 0.115 0.000 2.541 149 Q HA -0.078 4.262 4.340 -0.000 0.000 0.215 149 Q C 1.298 177.346 176.000 0.081 0.000 0.977 149 Q CA 1.148 57.000 55.803 0.081 0.000 0.934 149 Q CB 0.238 29.007 28.738 0.051 0.000 0.988 149 Q HN 0.216 nan 8.270 nan 0.000 0.521 150 S N -3.172 112.591 115.700 0.105 0.000 2.632 150 S HA 0.257 4.727 4.470 -0.000 0.000 0.237 150 S C 0.959 175.600 174.600 0.067 0.000 1.037 150 S CA 0.276 58.519 58.200 0.072 0.000 1.009 150 S CB 0.874 64.112 63.200 0.063 0.000 0.974 150 S HN 0.357 nan 8.310 nan 0.000 0.544 151 G N 1.562 110.431 108.800 0.116 0.000 2.295 151 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.287 151 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.287 151 G C 0.911 175.884 174.900 0.122 0.000 1.055 151 G CA 0.216 45.394 45.100 0.130 0.000 0.922 151 G HN 1.122 nan 8.290 nan 0.000 0.503 152 A N -0.007 122.903 122.820 0.149 0.000 1.877 152 A HA 0.314 4.634 4.320 -0.000 0.000 0.216 152 A C 2.867 180.661 177.584 0.350 0.000 1.186 152 A CA 2.445 54.530 52.037 0.079 0.000 0.620 152 A CB -0.792 18.100 19.000 -0.180 0.000 0.822 152 A HN 1.935 nan 8.150 nan 0.000 0.443 153 A N 0.020 123.217 122.820 0.629 0.000 1.978 153 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 153 A C 1.864 179.604 177.584 0.260 0.000 1.170 153 A CA 1.739 54.087 52.037 0.518 0.000 0.636 153 A CB -0.579 18.603 19.000 0.302 0.000 0.810 153 A HN 0.685 nan 8.150 nan 0.000 0.448 154 E N -1.482 118.828 120.200 0.184 0.000 2.110 154 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 154 E C 1.904 178.549 176.600 0.075 0.000 0.988 154 E CA 1.388 57.850 56.400 0.104 0.000 0.804 154 E CB -0.324 29.426 29.700 0.083 0.000 0.745 154 E HN 0.940 nan 8.360 nan 0.000 0.458 155 H N -0.126 118.907 119.070 -0.061 0.000 2.326 155 H HA -0.159 4.397 4.556 -0.000 0.000 0.301 155 H C 1.629 176.883 175.328 -0.122 0.000 1.081 155 H CA 1.739 57.682 56.048 -0.175 0.000 1.334 155 H CB -0.128 29.400 29.762 -0.390 0.000 1.385 155 H HN 0.110 nan 8.280 nan 0.000 0.504 156 Y N 0.886 121.268 120.300 0.138 0.000 2.200 156 Y HA -0.129 4.421 4.550 -0.000 0.000 0.290 156 Y C 2.748 178.696 175.900 0.080 0.000 1.137 156 Y CA 1.504 59.676 58.100 0.120 0.000 1.163 156 Y CB -0.520 38.065 38.460 0.209 0.000 0.988 156 Y HN 0.208 nan 8.280 nan 0.000 0.518 157 K N 0.343 120.853 120.400 0.183 0.000 2.044 157 K HA -0.239 4.081 4.320 -0.000 0.000 0.210 157 K C 2.287 178.915 176.600 0.047 0.000 1.049 157 K CA 1.468 57.807 56.287 0.086 0.000 0.927 157 K CB -0.351 32.178 32.500 0.048 0.000 0.713 157 K HN 0.269 nan 8.250 nan 0.000 0.443 158 A N 0.206 123.034 122.820 0.013 0.000 1.902 158 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 158 A C 2.062 179.638 177.584 -0.014 0.000 1.181 158 A CA 1.497 53.523 52.037 -0.019 0.000 0.623 158 A CB -0.907 18.061 19.000 -0.052 0.000 0.818 158 A HN 0.610 nan 8.150 nan 0.000 0.443 159 Y N 0.689 120.918 120.300 -0.118 0.000 2.128 159 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 159 Y C 1.922 177.842 175.900 0.034 0.000 1.154 159 Y CA 2.025 60.088 58.100 -0.061 0.000 1.149 159 Y CB -0.372 38.038 38.460 -0.084 0.000 0.976 159 Y HN 0.209 nan 8.280 nan 0.000 0.505 160 L N -0.037 121.170 121.223 -0.026 0.000 2.093 160 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 160 L C 2.107 178.918 176.870 -0.099 0.000 1.085 160 L CA 1.810 56.610 54.840 -0.067 0.000 0.755 160 L CB -0.488 41.636 42.059 0.108 0.000 0.904 160 L HN 0.283 nan 8.230 nan 0.000 0.435 161 E N -0.565 119.598 120.200 -0.062 0.000 2.385 161 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 161 E C 1.748 178.316 176.600 -0.054 0.000 1.013 161 E CA 0.518 56.893 56.400 -0.041 0.000 0.866 161 E CB 0.211 29.898 29.700 -0.021 0.000 0.832 161 E HN 0.522 nan 8.360 nan 0.000 0.500 162 G N 1.012 109.759 108.800 -0.089 0.000 2.495 162 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.219 162 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.219 162 G C 1.152 176.010 174.900 -0.070 0.000 1.875 162 G CA -0.040 45.020 45.100 -0.066 0.000 0.757 162 G HN 0.090 nan 8.290 nan 0.000 0.682 163 E N -0.367 119.786 120.200 -0.078 0.000 2.086 163 E HA -0.235 4.115 4.350 -0.000 0.000 0.200 163 E C 2.457 179.065 176.600 0.014 0.000 1.012 163 E CA 1.609 58.033 56.400 0.040 0.000 0.812 163 E CB -0.313 29.452 29.700 0.108 0.000 0.743 163 E HN 0.350 nan 8.360 nan 0.000 0.453 164 c N -0.211 118.143 118.600 -0.409 0.000 2.413 164 c HA -0.132 4.438 4.570 -0.000 0.000 0.277 164 c C 2.685 176.810 174.090 0.058 0.000 1.228 164 c CA 1.140 57.349 56.329 -0.201 0.000 1.731 164 c CB -0.976 41.322 42.510 -0.354 0.000 2.042 164 c HN 0.375 nan 8.230 nan 0.000 0.468 165 V N 1.034 120.961 119.914 0.022 0.000 2.295 165 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 165 V C 2.585 178.794 176.094 0.191 0.000 1.049 165 V CA 2.492 64.865 62.300 0.122 0.000 1.024 165 V CB -0.891 30.983 31.823 0.087 0.000 0.648 165 V HN 0.687 nan 8.190 nan 0.000 0.447 166 E N -1.037 119.200 120.200 0.061 0.000 2.038 166 E HA -0.285 4.065 4.350 -0.000 0.000 0.195 166 E C 2.075 178.589 176.600 -0.144 0.000 1.000 166 E CA 2.209 58.563 56.400 -0.077 0.000 0.803 166 E CB -0.246 29.359 29.700 -0.158 0.000 0.750 166 E HN 0.714 nan 8.360 nan 0.000 0.448 167 W N 0.521 121.760 121.300 -0.101 0.000 2.418 167 W HA -0.078 4.582 4.660 -0.000 0.000 0.292 167 W C 2.254 178.487 176.519 -0.477 0.000 1.213 167 W CA 0.264 57.402 57.345 -0.345 0.000 1.283 167 W CB -0.476 28.853 29.460 -0.218 0.000 1.119 167 W HN 0.226 nan 8.180 nan 0.000 0.542 168 L N 0.161 121.444 121.223 0.101 0.000 2.012 168 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 168 L C 2.119 178.963 176.870 -0.043 0.000 1.073 168 L CA 2.197 57.085 54.840 0.080 0.000 0.748 168 L CB -1.373 40.723 42.059 0.062 0.000 0.891 168 L HN 0.035 nan 8.230 nan 0.000 0.431 169 H N -0.906 118.139 119.070 -0.042 0.000 2.352 169 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 169 H C 2.450 177.749 175.328 -0.047 0.000 1.097 169 H CA 2.099 58.168 56.048 0.036 0.000 1.311 169 H CB -0.068 29.718 29.762 0.040 0.000 1.377 169 H HN 0.283 nan 8.280 nan 0.000 0.504 170 R N -0.315 120.140 120.500 -0.075 0.000 2.073 170 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 170 R C 1.521 177.793 176.300 -0.047 0.000 1.134 170 R CA 1.564 57.565 56.100 -0.165 0.000 0.952 170 R CB -0.172 29.883 30.300 -0.407 0.000 0.850 170 R HN 0.330 nan 8.270 nan 0.000 0.433 171 Y N 0.707 121.039 120.300 0.053 0.000 2.242 171 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 171 Y C 2.151 177.808 175.900 -0.405 0.000 1.137 171 Y CA 0.760 58.822 58.100 -0.063 0.000 1.181 171 Y CB -0.600 37.846 38.460 -0.024 0.000 0.989 171 Y HN 0.049 nan 8.280 nan 0.000 0.527 172 L N 0.034 121.175 121.223 -0.137 0.000 2.131 172 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 172 L C 2.577 179.366 176.870 -0.135 0.000 1.092 172 L CA 1.561 56.278 54.840 -0.205 0.000 0.759 172 L CB -0.424 41.530 42.059 -0.174 0.000 0.903 172 L HN 0.179 nan 8.230 nan 0.000 0.435 173 K N 0.327 120.689 120.400 -0.064 0.000 2.007 173 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 173 K C 1.885 178.434 176.600 -0.085 0.000 1.047 173 K CA 1.611 57.862 56.287 -0.059 0.000 0.937 173 K CB 0.004 32.484 32.500 -0.033 0.000 0.718 173 K HN 0.186 nan 8.250 nan 0.000 0.438 174 N N 0.143 118.809 118.700 -0.057 0.000 2.104 174 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 174 N C 1.447 176.881 175.510 -0.127 0.000 1.024 174 N CA 1.624 54.685 53.050 0.019 0.000 0.853 174 N CB -0.389 38.246 38.487 0.247 0.000 1.008 174 N HN 0.404 nan 8.380 nan 0.000 0.424 175 G N -0.216 108.197 108.800 -0.645 0.000 3.434 175 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.258 175 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.258 175 G C 1.076 175.586 174.900 -0.650 0.000 1.128 175 G CA -0.346 44.016 45.100 -1.230 0.000 0.792 175 G HN 0.211 nan 8.290 nan 0.000 0.539 176 N N 1.787 120.283 118.700 -0.340 0.000 2.069 176 N HA -0.241 4.499 4.740 -0.000 0.000 0.196 176 N C 2.327 177.779 175.510 -0.097 0.000 1.024 176 N CA 1.767 54.714 53.050 -0.172 0.000 0.869 176 N CB -0.043 38.387 38.487 -0.095 0.000 1.035 176 N HN 0.281 nan 8.380 nan 0.000 0.434 177 A N -0.693 122.084 122.820 -0.071 0.000 2.066 177 A HA -0.015 4.304 4.320 -0.000 0.000 0.218 177 A C 2.213 179.805 177.584 0.013 0.000 1.157 177 A CA 1.578 53.609 52.037 -0.009 0.000 0.670 177 A CB -0.384 18.622 19.000 0.010 0.000 0.804 177 A HN 0.449 nan 8.150 nan 0.000 0.453 178 T N -0.241 114.307 114.554 -0.011 0.000 2.925 178 T HA 0.045 4.395 4.350 -0.000 0.000 0.245 178 T C 1.662 176.407 174.700 0.075 0.000 1.025 178 T CA 0.841 62.968 62.100 0.046 0.000 1.149 178 T CB -0.263 68.690 68.868 0.141 0.000 0.866 178 T HN 0.176 nan 8.240 nan 0.000 0.437 179 L N 0.849 122.077 121.223 0.007 0.000 2.042 179 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 179 L C 1.997 178.967 176.870 0.166 0.000 1.076 179 L CA 1.565 56.456 54.840 0.085 0.000 0.749 179 L CB -1.096 40.912 42.059 -0.085 0.000 0.893 179 L HN 0.212 nan 8.230 nan 0.000 0.432 180 L N -1.688 119.600 121.223 0.109 0.000 2.567 180 L HA 0.095 4.435 4.340 -0.000 0.000 0.225 180 L C 1.312 178.275 176.870 0.154 0.000 1.119 180 L CA 0.282 55.202 54.840 0.133 0.000 0.871 180 L CB -0.349 41.771 42.059 0.101 0.000 1.036 180 L HN 0.049 nan 8.230 nan 0.000 0.459 181 R N 0.010 120.617 120.500 0.178 0.000 2.734 181 R HA 0.233 4.573 4.340 -0.000 0.000 0.266 181 R C 0.388 176.878 176.300 0.316 0.000 1.044 181 R CA 0.628 56.846 56.100 0.197 0.000 1.128 181 R CB 0.409 30.799 30.300 0.150 0.000 1.010 181 R HN 0.184 nan 8.270 nan 0.000 0.461 182 T N -2.015 112.708 114.554 0.281 0.000 2.930 182 T HA 0.361 4.711 4.350 -0.000 0.000 0.290 182 T C -0.829 174.074 174.700 0.337 0.000 1.052 182 T CA -1.044 61.284 62.100 0.380 0.000 1.017 182 T CB 2.095 71.142 68.868 0.298 0.000 1.137 182 T HN 0.359 nan 8.240 nan 0.000 0.511 183 D N 2.114 122.755 120.400 0.402 0.000 2.469 183 D HA 0.323 4.963 4.640 -0.000 0.000 0.251 183 D C -0.079 176.353 176.300 0.220 0.000 1.173 183 D CA -0.289 53.870 54.000 0.265 0.000 0.882 183 D CB 1.902 42.845 40.800 0.238 0.000 1.129 183 D HN 0.767 nan 8.370 nan 0.000 0.549 184 S N 2.408 118.203 115.700 0.158 0.000 2.572 184 S HA 0.374 4.844 4.470 -0.000 0.000 0.279 184 S C -2.450 172.170 174.600 0.033 0.000 1.341 184 S CA -0.895 57.348 58.200 0.071 0.000 1.043 184 S CB 0.900 64.162 63.200 0.105 0.000 0.887 184 S HN 0.072 nan 8.310 nan 0.000 0.516 185 P HA 0.170 nan 4.420 nan 0.000 0.269 185 P C -0.800 176.563 177.300 0.104 0.000 1.209 185 P CA -0.158 62.989 63.100 0.078 0.000 0.776 185 P CB 0.266 31.929 31.700 -0.061 0.000 0.876 186 K N 1.799 122.297 120.400 0.164 0.000 2.240 186 K HA 0.693 5.013 4.320 -0.000 0.000 0.271 186 K C -0.485 176.249 176.600 0.223 0.000 1.018 186 K CA -0.627 55.751 56.287 0.152 0.000 0.874 186 K CB 1.645 34.222 32.500 0.127 0.000 1.098 186 K HN 0.415 nan 8.250 nan 0.000 0.458 187 A N 3.676 126.615 122.820 0.199 0.000 2.365 187 A HA 0.623 4.943 4.320 -0.000 0.000 0.318 187 A C -0.939 176.825 177.584 0.301 0.000 1.091 187 A CA -0.696 51.480 52.037 0.231 0.000 0.763 187 A CB 0.938 20.000 19.000 0.103 0.000 1.248 187 A HN 0.947 nan 8.150 nan 0.000 0.442 188 H N -0.850 118.345 119.070 0.208 0.000 3.017 188 H HA 0.705 5.261 4.556 -0.000 0.000 0.346 188 H C -2.190 173.350 175.328 0.353 0.000 1.286 188 H CA -0.998 55.175 56.048 0.208 0.000 1.120 188 H CB 0.883 30.728 29.762 0.140 0.000 1.860 188 H HN 0.459 nan 8.280 nan 0.000 0.542 189 V N 2.029 122.145 119.914 0.338 0.000 2.495 189 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 189 V C 0.440 176.833 176.094 0.500 0.000 1.031 189 V CA -0.281 62.263 62.300 0.406 0.000 0.871 189 V CB 1.493 33.594 31.823 0.465 0.000 0.988 189 V HN 1.051 nan 8.190 nan 0.000 0.432 190 T N 0.479 115.273 114.554 0.401 0.000 2.948 190 T HA 0.573 4.923 4.350 -0.000 0.000 0.285 190 T C -0.684 173.806 174.700 -0.350 0.000 1.019 190 T CA -0.645 61.551 62.100 0.159 0.000 1.013 190 T CB 1.923 70.945 68.868 0.257 0.000 1.117 190 T HN 0.747 nan 8.240 nan 0.000 0.533 191 H N 0.610 119.099 119.070 -0.967 0.000 2.689 191 H HA 0.414 4.970 4.556 -0.000 0.000 0.346 191 H C -1.434 173.285 175.328 -1.015 0.000 1.037 191 H CA -0.464 54.872 56.048 -1.187 0.000 1.234 191 H CB 1.245 29.825 29.762 -1.970 0.000 1.572 191 H HN 0.906 nan 8.280 nan 0.000 0.524 192 H N 3.419 122.074 119.070 -0.692 0.000 2.895 192 H HA 0.314 4.870 4.556 -0.000 0.000 0.373 192 H C -2.541 172.498 175.328 -0.482 0.000 1.174 192 H CA -1.962 53.824 56.048 -0.437 0.000 1.144 192 H CB 1.992 31.589 29.762 -0.275 0.000 1.793 192 H HN 0.479 nan 8.280 nan 0.000 0.551 193 P HA 0.049 nan 4.420 nan 0.000 0.268 193 P C 0.185 177.402 177.300 -0.139 0.000 1.205 193 P CA -0.092 62.917 63.100 -0.152 0.000 0.771 193 P CB 1.372 33.025 31.700 -0.078 0.000 0.858 194 R N 1.989 122.405 120.500 -0.141 0.000 3.199 194 R HA 0.352 4.692 4.340 -0.000 0.000 0.158 194 R C -0.231 176.015 176.300 -0.089 0.000 1.302 194 R CA 1.036 57.062 56.100 -0.122 0.000 1.139 194 R CB -0.127 30.082 30.300 -0.151 0.000 1.304 194 R HN 0.476 nan 8.270 nan 0.000 0.483 195 S N -0.711 114.939 115.700 -0.084 0.000 2.656 195 S HA 0.424 4.894 4.470 -0.000 0.000 0.273 195 S C -1.309 173.260 174.600 -0.051 0.000 1.168 195 S CA -0.907 57.257 58.200 -0.060 0.000 0.817 195 S CB 1.093 64.261 63.200 -0.053 0.000 1.146 195 S HN 0.313 nan 8.310 nan 0.000 0.475 196 K N 1.061 121.439 120.400 -0.036 0.000 2.397 196 K HA 0.261 4.581 4.320 -0.000 0.000 0.263 196 K C 1.369 177.953 176.600 -0.027 0.000 1.143 196 K CA 1.740 58.011 56.287 -0.026 0.000 1.207 196 K CB -1.176 31.313 32.500 -0.019 0.000 0.804 196 K HN 1.772 nan 8.250 nan 0.000 0.494 197 G N 2.878 111.664 108.800 -0.023 0.000 2.203 197 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 197 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 197 G C -0.306 174.574 174.900 -0.033 0.000 1.012 197 G CA 0.624 45.713 45.100 -0.018 0.000 0.749 197 G HN 0.628 nan 8.290 nan 0.000 0.512 198 E N -1.336 118.828 120.200 -0.059 0.000 2.308 198 E HA 0.577 4.927 4.350 -0.000 0.000 0.275 198 E C -0.215 176.296 176.600 -0.149 0.000 0.890 198 E CA -0.591 55.752 56.400 -0.095 0.000 0.754 198 E CB 3.012 32.657 29.700 -0.091 0.000 1.207 198 E HN 0.730 nan 8.360 nan 0.000 0.426 199 V N -0.739 119.047 119.914 -0.214 0.000 3.040 199 V HA 0.683 4.803 4.120 -0.000 0.000 0.312 199 V C -0.314 175.549 176.094 -0.385 0.000 1.115 199 V CA -0.691 61.404 62.300 -0.341 0.000 0.998 199 V CB 1.954 33.488 31.823 -0.481 0.000 1.042 199 V HN 0.577 nan 8.190 nan 0.000 0.433 200 T N 4.246 118.553 114.554 -0.412 0.000 2.799 200 T HA 0.656 5.006 4.350 -0.000 0.000 0.286 200 T C -0.317 174.101 174.700 -0.470 0.000 0.973 200 T CA -0.171 61.700 62.100 -0.382 0.000 1.035 200 T CB 0.772 69.494 68.868 -0.245 0.000 0.932 200 T HN 0.607 nan 8.240 nan 0.000 0.469 201 L N 3.692 124.603 121.223 -0.519 0.000 2.287 201 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 201 L C 0.247 176.948 176.870 -0.281 0.000 1.022 201 L CA -0.788 53.783 54.840 -0.448 0.000 0.814 201 L CB 1.384 43.055 42.059 -0.646 0.000 1.217 201 L HN 0.424 nan 8.230 nan 0.000 0.420 202 R N 2.746 123.225 120.500 -0.036 0.000 2.437 202 R HA 0.449 4.789 4.340 -0.000 0.000 0.310 202 R C -1.215 175.180 176.300 0.158 0.000 0.955 202 R CA -0.360 55.722 56.100 -0.031 0.000 0.851 202 R CB 1.565 31.644 30.300 -0.369 0.000 1.161 202 R HN 0.692 nan 8.270 nan 0.000 0.446 203 c N 7.057 125.813 118.600 0.260 0.000 2.251 203 c HA 0.563 5.133 4.570 -0.000 0.000 0.323 203 c C -0.954 173.159 174.090 0.039 0.000 1.241 203 c CA -0.731 55.696 56.329 0.163 0.000 1.601 203 c CB -0.829 41.672 42.510 -0.015 0.000 2.251 203 c HN 0.887 nan 8.230 nan 0.000 0.488 204 W N 4.281 125.570 121.300 -0.018 0.000 2.449 204 W HA 0.618 5.278 4.660 -0.000 0.000 0.331 204 W C 0.106 176.686 176.519 0.102 0.000 1.119 204 W CA -0.388 56.986 57.345 0.048 0.000 1.240 204 W CB 1.150 30.491 29.460 -0.199 0.000 1.251 204 W HN 0.894 nan 8.180 nan 0.000 0.576 205 A N 3.613 126.704 122.820 0.451 0.000 2.402 205 A HA 0.853 5.173 4.320 -0.000 0.000 0.291 205 A C -1.516 176.422 177.584 0.590 0.000 1.051 205 A CA -0.614 51.655 52.037 0.387 0.000 0.716 205 A CB 0.598 19.692 19.000 0.156 0.000 1.223 205 A HN 0.662 nan 8.150 nan 0.000 0.425 206 L N 1.095 122.615 121.223 0.495 0.000 2.350 206 L HA 0.778 5.118 4.340 -0.000 0.000 0.260 206 L C 1.185 178.217 176.870 0.270 0.000 1.015 206 L CA -0.291 54.770 54.840 0.369 0.000 0.821 206 L CB 2.129 44.365 42.059 0.295 0.000 1.370 206 L HN 1.369 nan 8.230 nan 0.000 0.416 207 G N 1.269 110.125 108.800 0.094 0.000 2.179 207 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 207 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 207 G C -0.275 174.692 174.900 0.111 0.000 1.010 207 G CA 0.635 45.770 45.100 0.058 0.000 0.736 207 G HN 0.566 nan 8.290 nan 0.000 0.513 208 F N -1.138 118.883 119.950 0.118 0.000 2.399 208 F HA 0.871 5.398 4.527 -0.000 0.000 0.328 208 F C -0.278 175.708 175.800 0.309 0.000 1.084 208 F CA -2.786 55.245 58.000 0.052 0.000 1.053 208 F CB 1.200 40.054 39.000 -0.243 0.000 1.209 208 F HN 0.213 nan 8.300 nan 0.000 0.502 209 Y N 3.009 123.567 120.300 0.430 0.000 2.480 209 Y HA 0.484 5.034 4.550 -0.000 0.000 0.329 209 Y C -2.917 173.327 175.900 0.573 0.000 1.127 209 Y CA -2.324 56.069 58.100 0.489 0.000 1.037 209 Y CB 2.279 40.930 38.460 0.319 0.000 1.320 209 Y HN 0.531 nan 8.280 nan 0.000 0.446 210 P HA 0.191 nan 4.420 nan 0.000 0.293 210 P C -0.000 177.287 177.300 -0.022 0.000 1.298 210 P CA 0.548 63.233 63.100 -0.692 0.000 0.757 210 P CB 0.687 31.959 31.700 -0.714 0.000 1.262 211 A N -0.876 121.714 122.820 -0.383 0.000 2.019 211 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 211 A C 0.314 177.886 177.584 -0.021 0.000 1.164 211 A CA 1.184 52.917 52.037 -0.506 0.000 0.644 211 A CB -1.685 16.605 19.000 -1.183 0.000 0.805 211 A HN 0.599 nan 8.150 nan 0.000 0.449 212 D N -0.849 119.500 120.400 -0.085 0.000 2.390 212 D HA 0.516 5.155 4.640 -0.000 0.000 0.249 212 D C -0.336 175.938 176.300 -0.044 0.000 1.144 212 D CA 0.438 54.384 54.000 -0.090 0.000 0.880 212 D CB 1.169 41.874 40.800 -0.158 0.000 1.182 212 D HN 0.369 nan 8.370 nan 0.000 0.451 213 I N 0.397 120.931 120.570 -0.060 0.000 2.947 213 I HA 0.304 4.474 4.170 -0.000 0.000 0.301 213 I C -1.544 174.538 176.117 -0.058 0.000 1.453 213 I CA -0.371 60.876 61.300 -0.088 0.000 0.984 213 I CB 2.274 40.049 38.000 -0.375 0.000 1.333 213 I HN 0.282 nan 8.210 nan 0.000 0.475 214 T N 6.422 120.977 114.554 0.002 0.000 2.879 214 T HA 0.597 4.947 4.350 -0.000 0.000 0.290 214 T C -0.952 173.818 174.700 0.117 0.000 0.993 214 T CA -0.417 61.714 62.100 0.052 0.000 0.975 214 T CB 1.289 70.176 68.868 0.032 0.000 0.981 214 T HN 0.306 nan 8.240 nan 0.000 0.439 215 L N 3.454 124.712 121.223 0.058 0.000 2.341 215 L HA 0.806 5.146 4.340 -0.000 0.000 0.278 215 L C 0.421 177.332 176.870 0.068 0.000 1.005 215 L CA -0.887 53.974 54.840 0.036 0.000 0.818 215 L CB 1.956 44.015 42.059 0.001 0.000 1.259 215 L HN 0.748 nan 8.230 nan 0.000 0.418 216 T N -2.338 112.244 114.554 0.047 0.000 2.906 216 T HA 0.622 4.972 4.350 -0.000 0.000 0.295 216 T C -1.268 173.441 174.700 0.015 0.000 1.061 216 T CA -0.676 61.482 62.100 0.097 0.000 1.000 216 T CB 1.577 70.535 68.868 0.150 0.000 1.103 216 T HN 0.431 nan 8.240 nan 0.000 0.486 217 W N 0.437 121.800 121.300 0.105 0.000 2.719 217 W HA 0.701 5.361 4.660 -0.000 0.000 0.352 217 W C -0.050 176.545 176.519 0.127 0.000 1.085 217 W CA -0.572 56.848 57.345 0.125 0.000 1.187 217 W CB 2.154 31.694 29.460 0.133 0.000 1.417 217 W HN 0.724 nan 8.180 nan 0.000 0.557 218 Q N 1.961 122.035 119.800 0.457 0.000 2.309 218 Q HA 0.559 4.899 4.340 -0.000 0.000 0.273 218 Q C -1.893 174.229 176.000 0.203 0.000 1.040 218 Q CA -1.152 54.805 55.803 0.257 0.000 0.834 218 Q CB 3.020 31.849 28.738 0.151 0.000 1.345 218 Q HN 0.441 nan 8.270 nan 0.000 0.414 219 L N 2.631 123.883 121.223 0.048 0.000 2.408 219 L HA 0.532 4.871 4.340 -0.000 0.000 0.268 219 L C -0.354 176.457 176.870 -0.098 0.000 0.986 219 L CA 0.084 54.814 54.840 -0.182 0.000 0.820 219 L CB 1.702 43.514 42.059 -0.412 0.000 1.303 219 L HN 0.745 nan 8.230 nan 0.000 0.411 220 N N 3.766 122.401 118.700 -0.108 0.000 2.708 220 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 220 N C 0.873 176.372 175.510 -0.020 0.000 1.123 220 N CA 1.461 54.477 53.050 -0.058 0.000 0.739 220 N CB -0.889 37.563 38.487 -0.059 0.000 1.113 220 N HN 1.342 nan 8.380 nan 0.000 0.561 221 G N -0.334 108.464 108.800 -0.004 0.000 2.175 221 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 221 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 221 G C -0.315 174.601 174.900 0.025 0.000 0.982 221 G CA 0.596 45.704 45.100 0.014 0.000 0.641 221 G HN 0.746 nan 8.290 nan 0.000 0.527 222 E N 0.610 120.827 120.200 0.029 0.000 2.238 222 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 222 E C -0.558 176.083 176.600 0.068 0.000 0.887 222 E CA -1.068 55.356 56.400 0.040 0.000 0.769 222 E CB 1.815 31.531 29.700 0.028 0.000 1.187 222 E HN 0.134 nan 8.360 nan 0.000 0.416 223 E N 1.925 122.167 120.200 0.070 0.000 2.422 223 E HA 0.094 4.444 4.350 -0.000 0.000 0.260 223 E C 0.210 176.875 176.600 0.107 0.000 1.108 223 E CA 0.065 56.521 56.400 0.093 0.000 0.943 223 E CB 0.872 30.612 29.700 0.067 0.000 0.961 223 E HN 0.506 nan 8.360 nan 0.000 0.443 224 L N 1.916 123.225 121.223 0.143 0.000 3.209 224 L HA 0.045 4.385 4.340 -0.000 0.000 0.279 224 L C 1.562 178.502 176.870 0.116 0.000 1.301 224 L CA -0.113 54.811 54.840 0.140 0.000 1.004 224 L CB 0.015 42.193 42.059 0.198 0.000 1.402 224 L HN 0.565 nan 8.230 nan 0.000 0.577 225 T N -1.623 112.984 114.554 0.089 0.000 2.565 225 T HA -0.303 4.047 4.350 -0.000 0.000 0.265 225 T C 0.874 175.608 174.700 0.055 0.000 1.082 225 T CA 1.204 63.345 62.100 0.067 0.000 1.173 225 T CB -0.645 68.247 68.868 0.041 0.000 0.864 225 T HN 0.569 nan 8.240 nan 0.000 0.425 226 Q N 2.172 121.997 119.800 0.043 0.000 2.296 226 Q HA 0.401 4.740 4.340 -0.000 0.000 0.262 226 Q C -0.659 175.365 176.000 0.039 0.000 0.981 226 Q CA -0.049 55.774 55.803 0.034 0.000 0.905 226 Q CB 0.875 29.628 28.738 0.024 0.000 1.186 226 Q HN 0.368 nan 8.270 nan 0.000 0.399 227 D N -0.088 120.329 120.400 0.029 0.000 2.418 227 D HA -0.115 4.525 4.640 -0.000 0.000 0.166 227 D C -0.354 175.949 176.300 0.005 0.000 0.844 227 D CA 1.272 55.282 54.000 0.017 0.000 0.948 227 D CB -0.939 39.880 40.800 0.031 0.000 1.064 227 D HN 0.816 nan 8.370 nan 0.000 0.495 228 M N 0.378 120.000 119.600 0.037 0.000 2.364 228 M HA 0.583 5.063 4.480 -0.000 0.000 0.334 228 M C -0.560 175.778 176.300 0.063 0.000 1.107 228 M CA -0.529 54.802 55.300 0.052 0.000 0.988 228 M CB 2.881 35.566 32.600 0.140 0.000 1.673 228 M HN -0.071 nan 8.290 nan 0.000 0.441 229 E N 3.195 123.447 120.200 0.086 0.000 2.200 229 E HA 0.461 4.811 4.350 -0.000 0.000 0.283 229 E C -2.046 174.638 176.600 0.139 0.000 1.015 229 E CA -0.721 55.749 56.400 0.117 0.000 0.819 229 E CB 1.518 31.325 29.700 0.178 0.000 1.081 229 E HN 0.777 nan 8.360 nan 0.000 0.397 230 L N 6.518 127.733 121.223 -0.014 0.000 2.372 230 L HA 0.279 4.619 4.340 -0.000 0.000 0.274 230 L C -0.646 176.007 176.870 -0.360 0.000 0.988 230 L CA -0.780 53.979 54.840 -0.135 0.000 0.833 230 L CB 1.462 43.488 42.059 -0.055 0.000 1.236 230 L HN 0.412 nan 8.230 nan 0.000 0.410 231 V N 1.367 120.802 119.914 -0.798 0.000 3.376 231 V HA 0.418 4.537 4.120 -0.000 0.000 0.303 231 V C 0.226 176.083 176.094 -0.395 0.000 1.100 231 V CA -0.703 61.135 62.300 -0.770 0.000 1.126 231 V CB 0.321 31.417 31.823 -1.212 0.000 1.085 231 V HN 0.755 nan 8.190 nan 0.000 0.480 232 E N 0.939 120.978 120.200 -0.268 0.000 2.338 232 E HA 0.345 4.695 4.350 -0.000 0.000 0.272 232 E C 0.199 176.739 176.600 -0.101 0.000 1.029 232 E CA -0.038 56.278 56.400 -0.139 0.000 0.872 232 E CB 0.444 30.092 29.700 -0.087 0.000 1.015 232 E HN 0.830 nan 8.360 nan 0.000 0.417 233 T N 3.904 118.441 114.554 -0.028 0.000 2.928 233 T HA 0.244 4.594 4.350 -0.000 0.000 0.305 233 T C 0.039 174.804 174.700 0.107 0.000 1.035 233 T CA -0.005 62.136 62.100 0.067 0.000 1.145 233 T CB 0.054 68.971 68.868 0.082 0.000 0.963 233 T HN 0.410 nan 8.240 nan 0.000 0.545 234 R N 2.695 123.296 120.500 0.169 0.000 2.725 234 R HA 0.607 4.947 4.340 -0.000 0.000 0.277 234 R C -3.212 173.199 176.300 0.185 0.000 0.987 234 R CA -2.431 53.764 56.100 0.158 0.000 0.901 234 R CB 0.912 31.263 30.300 0.084 0.000 1.207 234 R HN 0.259 nan 8.270 nan 0.000 0.463 235 P HA 0.057 nan 4.420 nan 0.000 0.276 235 P C -0.147 177.048 177.300 -0.175 0.000 1.230 235 P CA -0.258 62.696 63.100 -0.243 0.000 0.776 235 P CB 1.589 33.161 31.700 -0.214 0.000 0.888 236 A N 3.043 125.712 122.820 -0.251 0.000 2.119 236 A HA 0.270 4.590 4.320 -0.000 0.000 0.216 236 A C 1.673 179.184 177.584 -0.122 0.000 1.152 236 A CA 1.399 53.355 52.037 -0.135 0.000 0.708 236 A CB -1.201 17.722 19.000 -0.127 0.000 0.805 236 A HN 0.702 nan 8.150 nan 0.000 0.460 237 G N -0.165 108.533 108.800 -0.171 0.000 2.218 237 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.216 237 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.216 237 G C 0.311 175.135 174.900 -0.127 0.000 0.994 237 G CA 0.745 45.770 45.100 -0.125 0.000 0.637 237 G HN 0.804 nan 8.290 nan 0.000 0.505 238 D N -0.384 119.927 120.400 -0.150 0.000 2.440 238 D HA 0.461 5.101 4.640 -0.000 0.000 0.216 238 D C 1.665 177.875 176.300 -0.149 0.000 1.150 238 D CA 0.632 54.558 54.000 -0.123 0.000 0.832 238 D CB -0.131 40.614 40.800 -0.092 0.000 0.992 238 D HN 1.566 nan 8.370 nan 0.000 0.502 239 G N 0.074 108.744 108.800 -0.216 0.000 2.232 239 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.226 239 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.226 239 G C 0.534 175.285 174.900 -0.249 0.000 0.996 239 G CA 0.258 45.231 45.100 -0.212 0.000 0.626 239 G HN 0.776 nan 8.290 nan 0.000 0.509 240 T N -1.177 113.207 114.554 -0.284 0.000 2.897 240 T HA 0.802 5.151 4.350 -0.000 0.000 0.278 240 T C -0.161 174.177 174.700 -0.603 0.000 0.981 240 T CA -0.651 61.313 62.100 -0.225 0.000 0.973 240 T CB 2.096 70.912 68.868 -0.088 0.000 1.092 240 T HN 0.408 nan 8.240 nan 0.000 0.543 241 F N -0.432 119.259 119.950 -0.432 0.000 2.611 241 F HA 0.593 5.120 4.527 -0.000 0.000 0.324 241 F C 0.270 175.530 175.800 -0.901 0.000 1.061 241 F CA -1.037 56.585 58.000 -0.630 0.000 0.954 241 F CB 2.370 40.966 39.000 -0.673 0.000 1.301 241 F HN 0.559 nan 8.300 nan 0.000 0.482 242 Q N 1.092 120.763 119.800 -0.215 0.000 2.397 242 Q HA 0.642 4.981 4.340 -0.000 0.000 0.275 242 Q C -1.379 174.821 176.000 0.334 0.000 1.090 242 Q CA -1.259 54.611 55.803 0.112 0.000 0.809 242 Q CB 3.732 32.596 28.738 0.209 0.000 1.362 242 Q HN 0.513 nan 8.270 nan 0.000 0.431 243 K N 1.511 122.213 120.400 0.503 0.000 2.556 243 K HA 0.539 4.859 4.320 -0.000 0.000 0.274 243 K C -1.916 174.821 176.600 0.229 0.000 0.966 243 K CA -0.622 55.815 56.287 0.250 0.000 0.865 243 K CB 2.061 34.718 32.500 0.262 0.000 1.444 243 K HN 0.769 nan 8.250 nan 0.000 0.433 244 W N 0.448 121.737 121.300 -0.018 0.000 3.062 244 W HA 0.814 5.474 4.660 -0.000 0.000 0.336 244 W C -1.998 174.450 176.519 -0.117 0.000 1.224 244 W CA -1.133 56.096 57.345 -0.194 0.000 1.159 244 W CB 1.346 30.396 29.460 -0.684 0.000 1.454 244 W HN 0.687 nan 8.180 nan 0.000 0.569 245 A N 2.094 125.197 122.820 0.471 0.000 2.408 245 A HA 0.683 5.003 4.320 -0.000 0.000 0.295 245 A C -0.826 177.095 177.584 0.561 0.000 1.040 245 A CA -0.408 51.917 52.037 0.480 0.000 0.707 245 A CB 1.504 20.715 19.000 0.351 0.000 1.235 245 A HN 0.916 nan 8.150 nan 0.000 0.418 246 S N 0.565 116.487 115.700 0.371 0.000 2.599 246 S HA 0.897 5.366 4.470 -0.000 0.000 0.294 246 S C -0.380 174.086 174.600 -0.223 0.000 1.094 246 S CA -0.185 58.012 58.200 -0.005 0.000 0.931 246 S CB 1.471 64.578 63.200 -0.156 0.000 1.093 246 S HN 2.032 nan 8.310 nan 0.000 0.488 247 V N -1.197 118.382 119.914 -0.558 0.000 3.007 247 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 247 V C -0.674 175.125 176.094 -0.492 0.000 1.120 247 V CA -0.965 61.019 62.300 -0.527 0.000 0.980 247 V CB 1.353 32.734 31.823 -0.736 0.000 1.033 247 V HN 0.803 nan 8.190 nan 0.000 0.429 248 V N 3.238 122.942 119.914 -0.349 0.000 2.465 248 V HA 0.642 4.762 4.120 -0.000 0.000 0.279 248 V C -0.005 175.877 176.094 -0.353 0.000 1.045 248 V CA -0.221 61.892 62.300 -0.311 0.000 0.938 248 V CB 1.367 33.075 31.823 -0.192 0.000 0.986 248 V HN 0.772 nan 8.190 nan 0.000 0.467 249 V N 6.720 126.405 119.914 -0.382 0.000 2.876 249 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 249 V C -2.485 173.493 176.094 -0.193 0.000 1.085 249 V CA -2.187 59.858 62.300 -0.425 0.000 0.945 249 V CB 2.873 34.245 31.823 -0.753 0.000 1.017 249 V HN 0.713 nan 8.190 nan 0.000 0.428 250 P HA 0.136 nan 4.420 nan 0.000 0.268 250 P C -0.682 176.627 177.300 0.015 0.000 1.204 250 P CA -0.216 62.884 63.100 0.001 0.000 0.768 250 P CB 0.397 32.136 31.700 0.065 0.000 0.842 251 L N 3.414 124.643 121.223 0.011 0.000 2.456 251 L HA 0.422 4.762 4.340 -0.000 0.000 0.277 251 L C 1.218 178.126 176.870 0.064 0.000 1.124 251 L CA 1.437 56.299 54.840 0.038 0.000 0.880 251 L CB -0.939 41.134 42.059 0.024 0.000 1.192 251 L HN 0.752 nan 8.230 nan 0.000 0.463 252 G N 3.703 112.559 108.800 0.093 0.000 2.231 252 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.206 252 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.206 252 G C 0.689 175.660 174.900 0.118 0.000 0.996 252 G CA 0.116 45.273 45.100 0.095 0.000 0.645 252 G HN 0.525 nan 8.290 nan 0.000 0.498 253 K N 0.528 121.017 120.400 0.148 0.000 2.537 253 K HA 0.465 4.785 4.320 -0.000 0.000 0.206 253 K C 1.432 178.232 176.600 0.333 0.000 1.041 253 K CA 0.190 56.598 56.287 0.202 0.000 1.090 253 K CB 0.552 33.174 32.500 0.204 0.000 0.833 253 K HN 0.351 nan 8.250 nan 0.000 0.493 254 E N 0.423 120.798 120.200 0.292 0.000 2.077 254 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 254 E C 1.376 178.246 176.600 0.448 0.000 0.989 254 E CA 1.064 57.681 56.400 0.361 0.000 0.800 254 E CB 0.113 30.018 29.700 0.343 0.000 0.746 254 E HN 0.178 nan 8.360 nan 0.000 0.452 255 Q N 0.341 120.335 119.800 0.322 0.000 2.291 255 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 255 Q C 1.228 177.349 176.000 0.201 0.000 0.976 255 Q CA 1.031 56.976 55.803 0.237 0.000 0.875 255 Q CB -0.516 28.303 28.738 0.135 0.000 0.927 255 Q HN 0.484 nan 8.270 nan 0.000 0.450 256 N N -0.670 118.134 118.700 0.173 0.000 2.573 256 N HA -0.081 4.659 4.740 -0.000 0.000 0.187 256 N C -0.503 174.954 175.510 -0.089 0.000 1.107 256 N CA 0.145 53.190 53.050 -0.008 0.000 0.918 256 N CB 0.112 38.513 38.487 -0.144 0.000 0.966 256 N HN 0.178 nan 8.380 nan 0.000 0.448 257 Y N 0.139 120.562 120.300 0.205 0.000 2.377 257 Y HA 0.325 4.875 4.550 -0.000 0.000 0.339 257 Y C 0.320 176.485 175.900 0.443 0.000 1.011 257 Y CA -0.945 57.347 58.100 0.321 0.000 1.093 257 Y CB 1.711 40.335 38.460 0.273 0.000 1.201 257 Y HN -0.171 nan 8.280 nan 0.000 0.455 258 T N -0.753 114.119 114.554 0.530 0.000 2.909 258 T HA 0.525 4.875 4.350 -0.000 0.000 0.299 258 T C -1.170 173.477 174.700 -0.089 0.000 1.073 258 T CA -0.863 61.366 62.100 0.214 0.000 0.999 258 T CB 1.252 70.177 68.868 0.094 0.000 1.098 258 T HN 0.776 nan 8.240 nan 0.000 0.477 259 c N 2.600 120.875 118.600 -0.542 0.000 2.382 259 c HA 0.866 5.436 4.570 -0.000 0.000 0.327 259 c C -0.595 173.238 174.090 -0.429 0.000 1.250 259 c CA -0.524 55.281 56.329 -0.875 0.000 1.707 259 c CB 0.142 41.776 42.510 -1.460 0.000 2.272 259 c HN 1.037 nan 8.230 nan 0.000 0.506 260 R N 3.471 123.774 120.500 -0.328 0.000 2.494 260 R HA 0.738 5.078 4.340 -0.000 0.000 0.305 260 R C -1.231 174.862 176.300 -0.344 0.000 0.959 260 R CA -0.379 55.534 56.100 -0.313 0.000 0.864 260 R CB 1.942 32.102 30.300 -0.234 0.000 1.159 260 R HN 0.600 nan 8.270 nan 0.000 0.446 261 V N 4.051 123.700 119.914 -0.442 0.000 2.448 261 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 261 V C -1.080 174.735 176.094 -0.465 0.000 1.025 261 V CA -0.829 61.277 62.300 -0.323 0.000 0.859 261 V CB 1.114 32.819 31.823 -0.198 0.000 0.988 261 V HN 0.608 nan 8.190 nan 0.000 0.431 262 Y N 3.404 123.662 120.300 -0.069 0.000 2.364 262 Y HA 0.775 5.325 4.550 -0.000 0.000 0.340 262 Y C -0.060 175.830 175.900 -0.018 0.000 0.975 262 Y CA -0.563 57.511 58.100 -0.044 0.000 1.089 262 Y CB 1.792 40.218 38.460 -0.056 0.000 1.192 262 Y HN 0.807 nan 8.280 nan 0.000 0.454 263 H N -0.200 118.877 119.070 0.011 0.000 3.094 263 H HA 0.240 4.795 4.556 -0.000 0.000 0.346 263 H C 0.216 175.542 175.328 -0.002 0.000 1.238 263 H CA -0.619 55.404 56.048 -0.042 0.000 1.209 263 H CB 1.566 31.265 29.762 -0.106 0.000 1.911 263 H HN 0.722 nan 8.280 nan 0.000 0.540 264 E N 2.261 122.191 120.200 -0.451 0.000 2.187 264 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 264 E C 1.569 178.170 176.600 0.001 0.000 1.004 264 E CA 1.460 57.731 56.400 -0.215 0.000 0.813 264 E CB -0.030 29.500 29.700 -0.284 0.000 0.736 264 E HN 0.706 nan 8.360 nan 0.000 0.468 265 G N -0.284 108.641 108.800 0.207 0.000 2.920 265 G HA2 0.039 3.999 3.960 -0.000 0.000 0.208 265 G HA3 0.039 3.999 3.960 -0.000 0.000 0.208 265 G C 0.086 175.082 174.900 0.159 0.000 1.159 265 G CA -0.170 45.072 45.100 0.237 0.000 0.784 265 G HN -0.044 nan 8.290 nan 0.000 0.535 266 L N 1.689 122.991 121.223 0.132 0.000 2.295 266 L HA 0.390 4.730 4.340 -0.000 0.000 0.281 266 L C -1.005 175.893 176.870 0.048 0.000 1.018 266 L CA -2.643 52.240 54.840 0.072 0.000 0.841 266 L CB 1.650 43.738 42.059 0.049 0.000 1.218 266 L HN -0.107 nan 8.230 nan 0.000 0.424 267 P HA -0.113 nan 4.420 nan 0.000 0.214 267 P C 0.115 177.429 177.300 0.024 0.000 1.163 267 P CA 0.902 64.019 63.100 0.029 0.000 0.883 267 P CB 0.666 32.381 31.700 0.025 0.000 0.788 268 E N 0.475 120.681 120.200 0.010 0.000 2.171 268 E HA 0.328 4.677 4.350 -0.000 0.000 0.271 268 E C -2.365 174.208 176.600 -0.045 0.000 0.916 268 E CA -3.174 53.224 56.400 -0.004 0.000 0.774 268 E CB 0.789 30.484 29.700 -0.008 0.000 1.128 268 E HN 0.060 nan 8.360 nan 0.000 0.403 269 P HA 0.030 nan 4.420 nan 0.000 0.269 269 P C -0.476 176.685 177.300 -0.231 0.000 1.209 269 P CA 0.058 63.001 63.100 -0.263 0.000 0.776 269 P CB 0.551 31.932 31.700 -0.531 0.000 0.876 270 L N 1.721 122.791 121.223 -0.254 0.000 2.417 270 L HA 0.298 4.638 4.340 -0.000 0.000 0.268 270 L C 0.883 177.634 176.870 -0.199 0.000 1.158 270 L CA 0.161 54.896 54.840 -0.175 0.000 0.819 270 L CB 0.291 42.270 42.059 -0.134 0.000 1.112 270 L HN 0.338 nan 8.230 nan 0.000 0.458 271 T N 3.774 118.249 114.554 -0.130 0.000 2.809 271 T HA 0.663 5.013 4.350 -0.000 0.000 0.284 271 T C -0.442 174.206 174.700 -0.087 0.000 0.992 271 T CA -0.407 61.623 62.100 -0.118 0.000 0.957 271 T CB 1.188 70.010 68.868 -0.076 0.000 0.942 271 T HN 0.183 nan 8.240 nan 0.000 0.439 272 L N 2.622 123.776 121.223 -0.115 0.000 2.323 272 L HA 0.795 5.135 4.340 -0.000 0.000 0.265 272 L C 0.021 176.873 176.870 -0.029 0.000 1.012 272 L CA -0.847 53.953 54.840 -0.067 0.000 0.820 272 L CB 2.119 44.132 42.059 -0.078 0.000 1.334 272 L HN 0.433 nan 8.230 nan 0.000 0.427 273 R N 0.302 120.849 120.500 0.079 0.000 2.680 273 R HA 0.236 4.575 4.340 -0.000 0.000 0.269 273 R C -1.823 174.645 176.300 0.279 0.000 1.026 273 R CA -0.713 55.501 56.100 0.190 0.000 0.889 273 R CB 1.710 32.078 30.300 0.113 0.000 1.241 273 R HN 0.772 nan 8.270 nan 0.000 0.463 274 W N 5.905 127.330 121.300 0.207 0.000 2.368 274 W HA 0.111 4.771 4.660 -0.000 0.000 0.316 274 W C -0.855 175.708 176.519 0.074 0.000 1.375 274 W CA -0.017 57.421 57.345 0.155 0.000 1.261 274 W CB 0.880 30.436 29.460 0.159 0.000 1.298 274 W HN 0.532 nan 8.180 nan 0.000 0.539 275 E N 8.011 127.678 120.200 -0.888 0.000 2.121 275 E HA 0.292 4.642 4.350 -0.000 0.000 0.255 275 E C -2.293 173.421 176.600 -1.477 0.000 0.906 275 E CA -1.849 53.987 56.400 -0.939 0.000 0.745 275 E CB 0.803 30.258 29.700 -0.409 0.000 1.155 275 E HN 0.273 nan 8.360 nan 0.000 0.424 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.648 63.100 -0.754 0.000 0.800 276 P CB 0.000 31.504 31.700 -0.327 0.000 0.726