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 1bnl_1_C DATA FIRST_RESID 1 DATA SEQUENCE HSHRDFQPVL HLVALNAPLS GGMRGIRGAD FQcFQQARAV GLAGTFRAFL DATA SEQUENCE SSRLQDLYSI VRRADRAAVP IVNLKDELLF PSWEALFSGS EGPLKPGARI DATA SEQUENCE FSFDGKDVLR HPTWPQKSVW HGSDPNGRRL TESYcETWRT EAPSATGQAS DATA SEQUENCE SLLGGRLLGQ SAAScHHAYI VLcIENSF 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.202 175.328 -0.211 0.000 0.993 1 H CA 0.000 55.925 56.048 -0.205 0.000 1.023 1 H CB 0.000 29.709 29.762 -0.088 0.000 1.292 2 S N 3.304 118.837 115.700 -0.278 0.000 2.616 2 S HA 0.441 4.911 4.470 0.000 0.000 0.276 2 S C -1.419 172.983 174.600 -0.329 0.000 1.159 2 S CA -0.837 57.249 58.200 -0.189 0.000 1.000 2 S CB 1.870 65.006 63.200 -0.107 0.000 1.117 2 S HN 0.577 nan 8.310 nan 0.000 0.464 3 H N 1.439 120.592 119.070 0.139 0.000 2.834 3 H HA 0.624 5.180 4.556 0.000 0.000 0.369 3 H C -0.285 175.109 175.328 0.110 0.000 1.174 3 H CA -0.743 55.395 56.048 0.149 0.000 1.165 3 H CB 1.816 31.775 29.762 0.328 0.000 1.820 3 H HN 0.608 nan 8.280 nan 0.000 0.558 4 R N 0.185 120.762 120.500 0.128 0.000 2.643 4 R HA 0.131 4.471 4.340 0.000 0.000 0.272 4 R C 0.615 176.935 176.300 0.033 0.000 0.995 4 R CA -0.564 55.493 56.100 -0.072 0.000 1.032 4 R CB 1.093 31.097 30.300 -0.494 0.000 1.126 4 R HN 0.577 nan 8.270 nan 0.000 0.505 5 D N 1.424 121.885 120.400 0.101 0.000 2.104 5 D HA -0.165 4.475 4.640 0.000 0.000 0.194 5 D C 1.320 177.746 176.300 0.210 0.000 0.994 5 D CA 1.688 55.852 54.000 0.273 0.000 0.830 5 D CB 0.022 40.980 40.800 0.263 0.000 0.959 5 D HN 0.510 nan 8.370 nan 0.000 0.452 6 F N -0.004 120.004 119.950 0.096 0.000 2.804 6 F HA 0.284 4.811 4.527 -0.000 0.000 0.303 6 F C 0.738 176.512 175.800 -0.044 0.000 1.154 6 F CA -0.194 57.823 58.000 0.028 0.000 1.401 6 F CB -0.446 38.569 39.000 0.026 0.000 1.106 6 F HN -0.267 nan 8.300 nan 0.000 0.568 7 Q N 2.551 122.082 119.800 -0.447 0.000 2.851 7 Q HA 0.301 4.641 4.340 0.000 0.000 0.331 7 Q C -2.505 173.068 176.000 -0.712 0.000 0.979 7 Q CA -2.285 53.239 55.803 -0.466 0.000 0.955 7 Q CB 0.980 29.429 28.738 -0.481 0.000 1.298 7 Q HN 0.110 nan 8.270 nan 0.000 0.432 8 P HA 0.134 nan 4.420 nan 0.000 0.272 8 P C -0.563 176.159 177.300 -0.963 0.000 1.223 8 P CA -0.120 62.040 63.100 -1.567 0.000 0.784 8 P CB 1.251 32.495 31.700 -0.761 0.000 0.923 9 V N 2.286 121.669 119.914 -0.885 0.000 3.098 9 V HA 0.358 4.478 4.120 0.000 0.000 0.294 9 V C -1.070 174.962 176.094 -0.102 0.000 1.351 9 V CA -0.661 61.398 62.300 -0.403 0.000 0.999 9 V CB 2.261 33.774 31.823 -0.517 0.000 1.104 9 V HN 0.293 nan 8.190 nan 0.000 0.438 10 L N 4.083 125.233 121.223 -0.122 0.000 2.385 10 L HA 0.634 4.974 4.340 0.000 0.000 0.273 10 L C -1.243 175.601 176.870 -0.042 0.000 0.990 10 L CA -0.724 54.115 54.840 -0.002 0.000 0.821 10 L CB 2.060 44.098 42.059 -0.036 0.000 1.279 10 L HN 0.668 nan 8.230 nan 0.000 0.412 11 H N 3.120 122.242 119.070 0.088 0.000 2.473 11 H HA 0.431 4.988 4.556 0.000 0.000 0.327 11 H C -0.586 174.864 175.328 0.204 0.000 1.105 11 H CA -0.343 55.807 56.048 0.169 0.000 1.280 11 H CB 1.707 31.630 29.762 0.269 0.000 1.450 11 H HN 0.337 nan 8.280 nan 0.000 0.492 12 L N 4.586 125.920 121.223 0.184 0.000 2.262 12 L HA 0.407 4.747 4.340 0.000 0.000 0.288 12 L C -1.015 175.852 176.870 -0.006 0.000 1.035 12 L CA -0.653 54.228 54.840 0.069 0.000 0.820 12 L CB 0.399 42.433 42.059 -0.042 0.000 1.204 12 L HN 0.403 nan 8.230 nan 0.000 0.424 13 V N 3.407 123.272 119.914 -0.081 0.000 2.735 13 V HA 0.616 4.736 4.120 0.000 0.000 0.310 13 V C 0.250 176.045 176.094 -0.498 0.000 1.061 13 V CA -0.774 61.275 62.300 -0.419 0.000 0.913 13 V CB 1.846 33.131 31.823 -0.897 0.000 1.005 13 V HN 0.825 nan 8.190 nan 0.000 0.428 14 A N 3.822 126.362 122.820 -0.466 0.000 2.302 14 A HA 0.779 5.099 4.320 0.000 0.000 0.285 14 A C -0.286 177.216 177.584 -0.137 0.000 1.105 14 A CA -0.490 51.391 52.037 -0.259 0.000 0.816 14 A CB 0.403 19.237 19.000 -0.277 0.000 1.067 14 A HN 0.819 nan 8.150 nan 0.000 0.489 15 L N 1.222 122.534 121.223 0.148 0.000 2.464 15 L HA 0.070 4.410 4.340 0.000 0.000 0.264 15 L C 1.063 178.175 176.870 0.403 0.000 1.199 15 L CA -0.589 54.445 54.840 0.323 0.000 0.818 15 L CB 0.327 42.562 42.059 0.294 0.000 1.102 15 L HN 0.775 nan 8.230 nan 0.000 0.473 16 N N 0.865 119.779 118.700 0.357 0.000 2.453 16 N HA 0.009 4.749 4.740 0.000 0.000 0.183 16 N C -0.036 175.555 175.510 0.134 0.000 1.041 16 N CA 0.545 53.785 53.050 0.317 0.000 0.900 16 N CB 0.060 38.653 38.487 0.177 0.000 0.961 16 N HN 0.616 nan 8.380 nan 0.000 0.443 17 A N 0.387 123.266 122.820 0.098 0.000 2.498 17 A HA 0.643 4.963 4.320 0.000 0.000 0.298 17 A C -2.670 174.931 177.584 0.029 0.000 1.075 17 A CA -1.370 50.581 52.037 -0.144 0.000 0.714 17 A CB 1.486 20.439 19.000 -0.080 0.000 1.299 17 A HN -0.170 nan 8.150 nan 0.000 0.407 18 P HA 0.497 nan 4.420 nan 0.000 0.272 18 P C -0.976 176.443 177.300 0.198 0.000 1.223 18 P CA 0.067 63.267 63.100 0.166 0.000 0.784 18 P CB 0.539 32.295 31.700 0.093 0.000 0.923 19 L N 0.769 122.181 121.223 0.315 0.000 2.388 19 L HA 0.419 4.759 4.340 0.000 0.000 0.264 19 L C 0.861 178.022 176.870 0.485 0.000 0.998 19 L CA -0.808 54.217 54.840 0.309 0.000 0.817 19 L CB 2.238 44.457 42.059 0.266 0.000 1.338 19 L HN 0.430 nan 8.230 nan 0.000 0.414 20 S N 0.649 116.552 115.700 0.338 0.000 2.671 20 S HA 0.311 4.782 4.470 0.000 0.000 0.272 20 S C 1.201 175.897 174.600 0.160 0.000 1.174 20 S CA 0.132 58.546 58.200 0.358 0.000 1.004 20 S CB 1.378 64.674 63.200 0.159 0.000 1.077 20 S HN 0.789 nan 8.310 nan 0.000 0.553 21 G N 0.053 108.849 108.800 -0.005 0.000 2.450 21 G HA2 0.082 4.042 3.960 0.000 0.000 0.220 21 G HA3 0.082 4.042 3.960 0.000 0.000 0.220 21 G C 0.909 175.791 174.900 -0.030 0.000 1.130 21 G CA 0.403 45.388 45.100 -0.191 0.000 0.760 21 G HN 1.176 nan 8.290 nan 0.000 0.557 22 G N 0.591 109.370 108.800 -0.035 0.000 2.924 22 G HA2 0.352 4.312 3.960 0.000 0.000 0.273 22 G HA3 0.352 4.312 3.960 0.000 0.000 0.273 22 G C 0.854 175.773 174.900 0.031 0.000 0.734 22 G CA -0.483 44.606 45.100 -0.017 0.000 2.065 22 G HN 0.324 nan 8.290 nan 0.000 0.580 23 M N 0.172 119.812 119.600 0.067 0.000 2.568 23 M HA 0.176 4.656 4.480 0.000 0.000 0.226 23 M C 1.588 177.930 176.300 0.070 0.000 1.148 23 M CA -0.036 55.307 55.300 0.072 0.000 1.007 23 M CB -0.005 32.630 32.600 0.058 0.000 1.651 23 M HN 0.569 nan 8.290 nan 0.000 0.488 24 R N 0.116 120.647 120.500 0.052 0.000 3.922 24 R HA -0.154 4.186 4.340 0.000 0.000 0.447 24 R C 0.392 176.714 176.300 0.037 0.000 1.035 24 R CA 0.513 56.635 56.100 0.036 0.000 1.289 24 R CB -1.600 28.726 30.300 0.045 0.000 1.906 24 R HN 0.713 nan 8.270 nan 0.000 0.540 25 G N -0.885 107.956 108.800 0.068 0.000 2.434 25 G HA2 -0.126 3.834 3.960 0.000 0.000 0.671 25 G HA3 -0.126 3.834 3.960 0.000 0.000 0.671 25 G C 0.049 175.015 174.900 0.110 0.000 1.280 25 G CA -0.226 44.921 45.100 0.078 0.000 0.975 25 G HN 0.090 nan 8.290 nan 0.000 0.510 26 I N 0.364 121.005 120.570 0.118 0.000 2.546 26 I HA 0.105 4.275 4.170 0.000 0.000 0.255 26 I C 2.602 178.765 176.117 0.076 0.000 1.163 26 I CA 1.797 63.156 61.300 0.098 0.000 1.457 26 I CB -0.222 37.848 38.000 0.116 0.000 1.092 26 I HN 0.608 nan 8.210 nan 0.000 0.434 27 R N 0.420 120.955 120.500 0.057 0.000 2.096 27 R HA -0.129 4.211 4.340 0.000 0.000 0.235 27 R C 2.125 178.468 176.300 0.072 0.000 1.127 27 R CA 1.600 57.725 56.100 0.041 0.000 0.968 27 R CB -0.771 29.530 30.300 0.001 0.000 0.861 27 R HN 0.497 nan 8.270 nan 0.000 0.440 28 G N -0.327 108.518 108.800 0.074 0.000 2.403 28 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 28 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 28 G C 1.494 176.488 174.900 0.156 0.000 1.154 28 G CA 0.609 45.776 45.100 0.112 0.000 0.784 28 G HN 0.450 nan 8.290 nan 0.000 0.538 29 A N 0.976 123.861 122.820 0.109 0.000 1.929 29 A HA 0.016 4.336 4.320 0.000 0.000 0.216 29 A C 2.068 179.738 177.584 0.145 0.000 1.176 29 A CA 1.893 53.987 52.037 0.094 0.000 0.628 29 A CB -0.332 18.666 19.000 -0.005 0.000 0.816 29 A HN 0.227 nan 8.150 nan 0.000 0.444 30 D N -0.984 119.508 120.400 0.153 0.000 2.117 30 D HA -0.136 4.504 4.640 0.000 0.000 0.197 30 D C 1.537 177.985 176.300 0.246 0.000 0.987 30 D CA 1.108 55.219 54.000 0.186 0.000 0.829 30 D CB -0.376 40.513 40.800 0.148 0.000 0.961 30 D HN 0.409 nan 8.370 nan 0.000 0.460 31 F N 1.453 121.448 119.950 0.076 0.000 2.234 31 F HA -0.094 4.433 4.527 -0.000 0.000 0.299 31 F C 2.300 178.210 175.800 0.182 0.000 1.087 31 F CA 1.187 59.236 58.000 0.081 0.000 1.340 31 F CB -0.132 38.878 39.000 0.017 0.000 1.031 31 F HN -0.067 nan 8.300 nan 0.000 0.500 32 Q N -1.307 118.544 119.800 0.085 0.000 2.172 32 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 32 Q C 2.390 178.372 176.000 -0.030 0.000 0.964 32 Q CA 1.531 57.325 55.803 -0.014 0.000 0.855 32 Q CB -0.266 28.524 28.738 0.087 0.000 0.918 32 Q HN 0.437 nan 8.270 nan 0.000 0.444 33 c N -0.147 118.507 118.600 0.090 0.000 2.435 33 c HA -0.112 4.459 4.570 0.000 0.000 0.279 33 c C 2.311 176.342 174.090 -0.098 0.000 1.321 33 c CA 0.242 56.644 56.329 0.121 0.000 1.752 33 c CB -1.070 41.636 42.510 0.327 0.000 1.959 33 c HN 0.568 nan 8.230 nan 0.000 0.500 34 F N 1.813 121.666 119.950 -0.161 0.000 2.060 34 F HA -0.169 4.358 4.527 -0.000 0.000 0.295 34 F C 2.533 178.112 175.800 -0.370 0.000 1.120 34 F CA 1.804 59.686 58.000 -0.196 0.000 1.205 34 F CB -0.743 38.176 39.000 -0.135 0.000 0.986 34 F HN 0.237 nan 8.300 nan 0.000 0.470 35 Q N 0.205 119.728 119.800 -0.462 0.000 1.985 35 Q HA -0.290 4.050 4.340 0.000 0.000 0.207 35 Q C 2.274 177.936 176.000 -0.563 0.000 0.996 35 Q CA 2.392 57.861 55.803 -0.557 0.000 0.851 35 Q CB -0.558 27.917 28.738 -0.439 0.000 0.921 35 Q HN 0.601 nan 8.270 nan 0.000 0.418 36 Q N -0.103 119.372 119.800 -0.543 0.000 2.135 36 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 36 Q C 2.101 177.464 176.000 -1.061 0.000 0.981 36 Q CA 1.296 56.717 55.803 -0.637 0.000 0.856 36 Q CB -0.259 28.177 28.738 -0.504 0.000 0.902 36 Q HN 0.381 nan 8.270 nan 0.000 0.425 37 A N 2.127 124.102 122.820 -1.407 0.000 1.873 37 A HA -0.209 4.111 4.320 0.000 0.000 0.215 37 A C 2.033 179.229 177.584 -0.647 0.000 1.186 37 A CA 1.628 52.898 52.037 -1.278 0.000 0.616 37 A CB -0.482 17.925 19.000 -0.989 0.000 0.823 37 A HN 0.435 nan 8.150 nan 0.000 0.442 38 R N -0.427 119.715 120.500 -0.597 0.000 2.313 38 R HA 0.401 4.741 4.340 0.000 0.000 0.199 38 R C 1.597 177.696 176.300 -0.335 0.000 0.958 38 R CA 0.928 56.768 56.100 -0.434 0.000 1.047 38 R CB -0.364 29.631 30.300 -0.509 0.000 0.955 38 R HN 0.291 nan 8.270 nan 0.000 0.481 39 A N 1.385 123.995 122.820 -0.351 0.000 2.067 39 A HA 0.032 4.352 4.320 0.000 0.000 0.217 39 A C 1.857 179.338 177.584 -0.171 0.000 1.156 39 A CA 0.880 52.776 52.037 -0.235 0.000 0.683 39 A CB 0.113 18.979 19.000 -0.225 0.000 0.808 39 A HN 0.278 nan 8.150 nan 0.000 0.455 40 V N -4.705 115.096 119.914 -0.188 0.000 3.319 40 V HA 0.584 4.704 4.120 0.000 0.000 0.317 40 V C 1.120 177.155 176.094 -0.100 0.000 1.411 40 V CA 0.494 62.727 62.300 -0.111 0.000 1.112 40 V CB -0.695 31.091 31.823 -0.061 0.000 1.031 40 V HN 1.266 nan 8.190 nan 0.000 0.448 41 G N 0.900 109.622 108.800 -0.130 0.000 2.179 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 41 G C 0.034 174.875 174.900 -0.099 0.000 0.977 41 G CA 0.382 45.421 45.100 -0.101 0.000 0.641 41 G HN 0.582 nan 8.290 nan 0.000 0.533 42 L N 0.883 122.027 121.223 -0.132 0.000 2.500 42 L HA 0.425 4.765 4.340 0.000 0.000 0.272 42 L C 1.892 178.737 176.870 -0.042 0.000 1.149 42 L CA 0.239 55.020 54.840 -0.098 0.000 0.897 42 L CB 1.026 43.013 42.059 -0.120 0.000 1.178 42 L HN 0.282 nan 8.230 nan 0.000 0.473 43 A N 3.626 126.433 122.820 -0.022 0.000 2.239 43 A HA 0.145 4.465 4.320 0.000 0.000 0.209 43 A C 1.168 178.756 177.584 0.006 0.000 1.171 43 A CA 0.672 52.698 52.037 -0.019 0.000 0.768 43 A CB -0.492 18.486 19.000 -0.036 0.000 0.790 43 A HN 0.777 nan 8.150 nan 0.000 0.478 44 G N -0.925 107.925 108.800 0.084 0.000 2.563 44 G HA2 0.432 4.392 3.960 0.000 0.000 0.283 44 G HA3 0.432 4.392 3.960 0.000 0.000 0.283 44 G C -0.134 174.789 174.900 0.039 0.000 1.309 44 G CA 0.217 45.323 45.100 0.011 0.000 1.022 44 G HN 0.292 nan 8.290 nan 0.000 0.501 45 T N -0.215 114.257 114.554 -0.136 0.000 2.832 45 T HA 0.485 4.835 4.350 0.000 0.000 0.313 45 T C -0.867 173.704 174.700 -0.216 0.000 1.035 45 T CA -0.261 61.804 62.100 -0.057 0.000 0.950 45 T CB 0.322 69.151 68.868 -0.065 0.000 0.984 45 T HN 0.193 nan 8.240 nan 0.000 0.486 46 F N 2.445 122.464 119.950 0.115 0.000 2.420 46 F HA 0.568 5.095 4.527 -0.000 0.000 0.342 46 F C 1.064 176.964 175.800 0.167 0.000 1.113 46 F CA -0.917 57.176 58.000 0.156 0.000 1.059 46 F CB 1.459 40.578 39.000 0.198 0.000 1.128 46 F HN 0.269 nan 8.300 nan 0.000 0.475 47 R N 1.570 122.242 120.500 0.287 0.000 2.807 47 R HA 0.737 5.077 4.340 0.000 0.000 0.276 47 R C -0.839 175.637 176.300 0.293 0.000 0.979 47 R CA -1.379 54.864 56.100 0.237 0.000 0.928 47 R CB 1.915 32.305 30.300 0.150 0.000 1.191 47 R HN 0.701 nan 8.270 nan 0.000 0.471 48 A N 2.406 125.370 122.820 0.241 0.000 2.492 48 A HA 0.039 4.359 4.320 0.000 0.000 0.254 48 A C -0.323 177.425 177.584 0.274 0.000 1.091 48 A CA 0.072 52.248 52.037 0.232 0.000 0.768 48 A CB -0.309 18.759 19.000 0.114 0.000 1.028 48 A HN 0.696 nan 8.150 nan 0.000 0.498 49 F N 4.675 124.733 119.950 0.180 0.000 2.651 49 F HA 0.531 5.058 4.527 -0.000 0.000 0.347 49 F C -0.484 175.428 175.800 0.186 0.000 1.284 49 F CA 0.075 58.214 58.000 0.232 0.000 1.175 49 F CB -0.546 38.612 39.000 0.263 0.000 1.542 49 F HN 0.420 nan 8.300 nan 0.000 0.661 50 L N 2.189 123.435 121.223 0.039 0.000 2.568 50 L HA 0.342 4.682 4.340 0.000 0.000 0.257 50 L C -0.590 176.362 176.870 0.136 0.000 1.024 50 L CA -0.993 53.866 54.840 0.032 0.000 0.854 50 L CB 2.265 44.211 42.059 -0.188 0.000 1.460 50 L HN 0.048 nan 8.230 nan 0.000 0.409 51 S N 0.236 116.130 115.700 0.324 0.000 2.462 51 S HA 0.722 5.192 4.470 0.000 0.000 0.294 51 S C -0.447 174.466 174.600 0.520 0.000 1.144 51 S CA -0.421 57.983 58.200 0.339 0.000 1.088 51 S CB 1.095 64.487 63.200 0.319 0.000 1.009 51 S HN 0.648 nan 8.310 nan 0.000 0.484 52 S N 3.945 119.851 115.700 0.343 0.000 2.806 52 S HA 0.512 4.982 4.470 0.000 0.000 0.315 52 S C 1.084 175.795 174.600 0.185 0.000 1.127 52 S CA -0.927 57.386 58.200 0.190 0.000 0.918 52 S CB 0.901 64.199 63.200 0.163 0.000 1.240 52 S HN 0.728 nan 8.310 nan 0.000 0.552 53 R N -0.405 120.087 120.500 -0.013 0.000 2.113 53 R HA -0.061 4.279 4.340 0.000 0.000 0.244 53 R C 1.038 177.417 176.300 0.131 0.000 1.142 53 R CA 1.991 58.157 56.100 0.110 0.000 0.953 53 R CB -0.697 29.593 30.300 -0.017 0.000 0.860 53 R HN 0.765 nan 8.270 nan 0.000 0.438 54 L N 0.335 121.610 121.223 0.086 0.000 2.769 54 L HA 0.189 4.529 4.340 0.000 0.000 0.240 54 L C -0.069 176.846 176.870 0.075 0.000 1.163 54 L CA -0.356 54.527 54.840 0.070 0.000 0.962 54 L CB 0.492 42.577 42.059 0.045 0.000 1.258 54 L HN 0.283 nan 8.230 nan 0.000 0.513 55 Q N -1.961 117.899 119.800 0.101 0.000 2.462 55 Q HA 0.462 4.802 4.340 0.000 0.000 0.285 55 Q C -1.800 174.263 176.000 0.106 0.000 1.035 55 Q CA -1.005 54.853 55.803 0.092 0.000 0.799 55 Q CB 2.060 30.849 28.738 0.085 0.000 1.452 55 Q HN -0.159 nan 8.270 nan 0.000 0.404 56 D N 1.301 121.748 120.400 0.078 0.000 2.217 56 D HA 0.179 4.819 4.640 0.000 0.000 0.248 56 D C 0.491 176.806 176.300 0.026 0.000 1.008 56 D CA -0.689 53.342 54.000 0.051 0.000 0.914 56 D CB 1.642 42.460 40.800 0.030 0.000 1.182 56 D HN 0.526 nan 8.370 nan 0.000 0.451 57 L N 1.816 123.008 121.223 -0.053 0.000 2.079 57 L HA -0.185 4.155 4.340 0.000 0.000 0.210 57 L C 1.769 178.542 176.870 -0.161 0.000 1.081 57 L CA 1.746 56.499 54.840 -0.144 0.000 0.752 57 L CB -0.816 41.049 42.059 -0.324 0.000 0.896 57 L HN 0.542 nan 8.230 nan 0.000 0.433 58 Y N 0.143 120.149 120.300 -0.491 0.000 2.128 58 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 58 Y C 2.377 178.397 175.900 0.200 0.000 1.154 58 Y CA 1.962 59.830 58.100 -0.387 0.000 1.149 58 Y CB -0.377 37.836 38.460 -0.411 0.000 0.976 58 Y HN 0.242 nan 8.280 nan 0.000 0.505 59 S N 0.477 116.250 115.700 0.122 0.000 2.786 59 S HA 0.006 4.476 4.470 0.000 0.000 0.223 59 S C 1.509 176.115 174.600 0.010 0.000 0.956 59 S CA 0.227 58.465 58.200 0.063 0.000 0.961 59 S CB -0.345 62.907 63.200 0.088 0.000 0.784 59 S HN 0.317 nan 8.310 nan 0.000 0.519 60 I N 0.692 121.281 120.570 0.032 0.000 2.400 60 I HA 0.065 4.235 4.170 0.000 0.000 0.248 60 I C 0.985 176.974 176.117 -0.212 0.000 1.109 60 I CA 0.449 61.736 61.300 -0.022 0.000 1.425 60 I CB -0.976 37.088 38.000 0.107 0.000 1.094 60 I HN 0.092 nan 8.210 nan 0.000 0.425 61 V N 3.742 123.358 119.914 -0.496 0.000 2.530 61 V HA 0.128 4.248 4.120 0.000 0.000 0.282 61 V C 0.804 176.653 176.094 -0.409 0.000 1.048 61 V CA -0.696 61.194 62.300 -0.682 0.000 0.997 61 V CB 0.853 31.798 31.823 -1.464 0.000 0.987 61 V HN 0.445 nan 8.190 nan 0.000 0.477 62 R N 4.561 124.899 120.500 -0.270 0.000 2.491 62 R HA 0.267 4.607 4.340 0.000 0.000 0.283 62 R C 1.286 177.500 176.300 -0.143 0.000 1.072 62 R CA -0.242 55.763 56.100 -0.158 0.000 1.048 62 R CB 0.603 30.841 30.300 -0.103 0.000 0.983 62 R HN 0.666 nan 8.270 nan 0.000 0.450 63 R N 2.781 123.232 120.500 -0.082 0.000 2.189 63 R HA -0.334 4.006 4.340 0.000 0.000 0.252 63 R C 1.874 178.161 176.300 -0.021 0.000 1.134 63 R CA 2.713 58.794 56.100 -0.032 0.000 0.954 63 R CB -0.735 29.570 30.300 0.009 0.000 0.890 63 R HN 0.904 nan 8.270 nan 0.000 0.443 64 A N 0.196 123.004 122.820 -0.021 0.000 2.084 64 A HA -0.161 4.159 4.320 0.000 0.000 0.221 64 A C 1.023 178.599 177.584 -0.012 0.000 1.161 64 A CA 1.900 53.934 52.037 -0.005 0.000 0.653 64 A CB -0.110 18.891 19.000 0.002 0.000 0.802 64 A HN 0.451 nan 8.150 nan 0.000 0.457 65 D N -1.724 118.644 120.400 -0.052 0.000 2.462 65 D HA 0.144 4.784 4.640 0.000 0.000 0.221 65 D C 1.425 177.672 176.300 -0.090 0.000 1.173 65 D CA -0.003 53.956 54.000 -0.068 0.000 0.831 65 D CB 0.166 40.905 40.800 -0.101 0.000 1.001 65 D HN 0.466 nan 8.370 nan 0.000 0.499 66 R N 0.285 120.756 120.500 -0.048 0.000 2.206 66 R HA 0.216 4.556 4.340 0.000 0.000 0.198 66 R C 1.850 178.248 176.300 0.164 0.000 0.986 66 R CA 0.455 56.579 56.100 0.041 0.000 1.029 66 R CB 0.375 30.715 30.300 0.067 0.000 0.966 66 R HN -0.012 nan 8.270 nan 0.000 0.487 67 A N 0.225 123.110 122.820 0.109 0.000 2.095 67 A HA 0.306 4.626 4.320 0.000 0.000 0.212 67 A C 1.734 179.369 177.584 0.086 0.000 1.162 67 A CA 1.062 53.168 52.037 0.114 0.000 0.753 67 A CB 0.240 19.294 19.000 0.088 0.000 0.840 67 A HN 0.301 nan 8.150 nan 0.000 0.468 68 A N -1.147 121.708 122.820 0.058 0.000 1.921 68 A HA 0.435 4.755 4.320 0.000 0.000 0.202 68 A C 0.567 178.157 177.584 0.010 0.000 1.721 68 A CA 0.405 52.462 52.037 0.033 0.000 1.025 68 A CB -0.296 18.713 19.000 0.015 0.000 1.060 68 A HN 0.323 nan 8.150 nan 0.000 0.535 69 V N 3.773 123.676 119.914 -0.017 0.000 2.539 69 V HA 0.062 4.182 4.120 0.000 0.000 0.294 69 V C -2.302 173.770 176.094 -0.037 0.000 0.994 69 V CA -0.396 61.862 62.300 -0.071 0.000 1.169 69 V CB -0.629 31.143 31.823 -0.085 0.000 0.898 69 V HN 0.348 nan 8.190 nan 0.000 0.471 70 P HA 0.169 nan 4.420 nan 0.000 0.268 70 P C -0.432 176.842 177.300 -0.044 0.000 1.205 70 P CA -0.159 62.919 63.100 -0.036 0.000 0.771 70 P CB 0.477 32.130 31.700 -0.079 0.000 0.858 71 I N 3.838 124.436 120.570 0.046 0.000 2.291 71 I HA 0.172 4.342 4.170 0.000 0.000 0.292 71 I C 0.793 176.900 176.117 -0.016 0.000 1.064 71 I CA -0.635 60.710 61.300 0.076 0.000 1.269 71 I CB 0.252 38.423 38.000 0.287 0.000 1.418 71 I HN 0.128 nan 8.210 nan 0.000 0.485 72 V N 4.289 124.123 119.914 -0.133 0.000 3.103 72 V HA 0.712 4.832 4.120 0.000 0.000 0.318 72 V C -0.056 175.982 176.094 -0.094 0.000 1.114 72 V CA -0.908 61.295 62.300 -0.161 0.000 1.020 72 V CB 1.948 33.615 31.823 -0.259 0.000 1.085 72 V HN 0.760 nan 8.190 nan 0.000 0.446 73 N N 0.862 119.562 118.700 -0.001 0.000 2.476 73 N HA 0.245 4.985 4.740 0.000 0.000 0.287 73 N C 0.583 176.284 175.510 0.318 0.000 1.262 73 N CA -0.463 52.655 53.050 0.114 0.000 0.980 73 N CB 0.457 38.990 38.487 0.078 0.000 1.163 73 N HN 0.771 nan 8.380 nan 0.000 0.592 74 L N -1.180 120.237 121.223 0.323 0.000 2.349 74 L HA 0.004 4.344 4.340 0.000 0.000 0.220 74 L C 1.102 178.207 176.870 0.393 0.000 1.130 74 L CA 1.673 56.711 54.840 0.330 0.000 0.791 74 L CB -0.312 41.839 42.059 0.154 0.000 0.918 74 L HN 0.443 nan 8.230 nan 0.000 0.444 75 K N -0.551 120.041 120.400 0.319 0.000 2.358 75 K HA 0.121 4.441 4.320 0.000 0.000 0.197 75 K C 0.104 176.817 176.600 0.189 0.000 1.025 75 K CA 0.471 56.866 56.287 0.179 0.000 1.104 75 K CB 0.071 32.667 32.500 0.160 0.000 0.855 75 K HN 0.297 nan 8.250 nan 0.000 0.531 76 D N 0.330 120.901 120.400 0.286 0.000 2.876 76 D HA -0.153 4.487 4.640 0.000 0.000 0.196 76 D C -0.397 175.943 176.300 0.067 0.000 1.014 76 D CA 0.749 54.875 54.000 0.210 0.000 1.012 76 D CB -0.899 40.045 40.800 0.241 0.000 1.080 76 D HN 0.385 nan 8.370 nan 0.000 0.438 77 E N 0.254 120.492 120.200 0.063 0.000 2.383 77 E HA 0.282 4.633 4.350 0.000 0.000 0.264 77 E C 0.397 176.963 176.600 -0.056 0.000 1.050 77 E CA -0.616 55.786 56.400 0.004 0.000 0.896 77 E CB 0.986 30.696 29.700 0.016 0.000 0.982 77 E HN 0.065 nan 8.360 nan 0.000 0.424 78 L N 3.775 124.948 121.223 -0.083 0.000 2.410 78 L HA 0.027 4.367 4.340 0.000 0.000 0.273 78 L C 0.055 176.803 176.870 -0.205 0.000 1.152 78 L CA 0.742 55.509 54.840 -0.122 0.000 0.855 78 L CB 0.303 42.299 42.059 -0.104 0.000 1.129 78 L HN 0.658 nan 8.230 nan 0.000 0.463 79 L N 3.778 124.843 121.223 -0.264 0.000 2.590 79 L HA 0.332 4.672 4.340 0.000 0.000 0.181 79 L C -0.448 175.882 176.870 -0.901 0.000 1.134 79 L CA 0.048 54.545 54.840 -0.572 0.000 0.850 79 L CB 0.150 41.953 42.059 -0.426 0.000 1.172 79 L HN 0.391 nan 8.230 nan 0.000 0.498 80 F N -0.356 119.558 119.950 -0.059 0.000 2.565 80 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 80 F C -1.665 174.121 175.800 -0.023 0.000 1.091 80 F CA -1.989 55.984 58.000 -0.045 0.000 0.915 80 F CB 0.782 39.754 39.000 -0.046 0.000 1.208 80 F HN -0.232 nan 8.300 nan 0.000 0.453 81 P HA -0.098 nan 4.420 nan 0.000 0.216 81 P C -0.090 177.272 177.300 0.104 0.000 1.150 81 P CA 1.340 64.491 63.100 0.085 0.000 0.837 81 P CB 0.390 32.133 31.700 0.071 0.000 0.786 82 S N -4.082 111.715 115.700 0.162 0.000 2.636 82 S HA 0.152 4.622 4.470 0.000 0.000 0.268 82 S C 0.224 174.989 174.600 0.275 0.000 1.159 82 S CA -0.960 57.352 58.200 0.187 0.000 0.815 82 S CB 0.134 63.426 63.200 0.154 0.000 1.130 82 S HN 0.159 nan 8.310 nan 0.000 0.471 83 W N 1.137 122.481 121.300 0.074 0.000 2.381 83 W HA -0.051 4.609 4.660 0.000 0.000 0.301 83 W C 1.403 178.058 176.519 0.226 0.000 1.205 83 W CA 1.992 59.410 57.345 0.122 0.000 1.285 83 W CB -0.178 29.336 29.460 0.090 0.000 1.133 83 W HN 0.963 nan 8.180 nan 0.000 0.521 84 E N 0.333 120.781 120.200 0.414 0.000 2.077 84 E HA -0.187 4.163 4.350 0.000 0.000 0.193 84 E C 2.409 179.104 176.600 0.158 0.000 0.989 84 E CA 1.427 58.030 56.400 0.339 0.000 0.800 84 E CB -0.371 29.496 29.700 0.279 0.000 0.746 84 E HN 0.226 nan 8.360 nan 0.000 0.452 85 A N 1.239 124.123 122.820 0.107 0.000 1.908 85 A HA -0.192 4.128 4.320 0.000 0.000 0.218 85 A C 2.159 179.686 177.584 -0.095 0.000 1.181 85 A CA 1.012 53.072 52.037 0.038 0.000 0.627 85 A CB -0.694 18.355 19.000 0.081 0.000 0.818 85 A HN 0.255 nan 8.150 nan 0.000 0.445 86 L N -1.720 119.347 121.223 -0.261 0.000 1.989 86 L HA -0.134 4.206 4.340 0.000 0.000 0.211 86 L C 1.072 177.470 176.870 -0.787 0.000 1.071 86 L CA 1.487 55.865 54.840 -0.770 0.000 0.749 86 L CB -0.239 41.129 42.059 -1.151 0.000 0.890 86 L HN 0.422 nan 8.230 nan 0.000 0.431 87 F N -0.577 119.187 119.950 -0.310 0.000 2.949 87 F HA 0.074 4.601 4.527 0.000 0.000 0.291 87 F C 1.833 177.537 175.800 -0.160 0.000 1.214 87 F CA 0.101 57.953 58.000 -0.248 0.000 1.381 87 F CB -0.399 38.475 39.000 -0.211 0.000 1.066 87 F HN 0.080 nan 8.300 nan 0.000 0.520 88 S N -1.527 114.151 115.700 -0.037 0.000 2.517 88 S HA 0.404 4.874 4.470 0.000 0.000 0.214 88 S C 1.700 176.277 174.600 -0.040 0.000 0.991 88 S CA 0.456 58.642 58.200 -0.023 0.000 0.906 88 S CB 0.411 63.603 63.200 -0.014 0.000 0.789 88 S HN 0.549 nan 8.310 nan 0.000 0.513 89 G N 0.427 109.192 108.800 -0.058 0.000 2.205 89 G HA2 -0.187 3.773 3.960 0.000 0.000 0.180 89 G HA3 -0.187 3.773 3.960 0.000 0.000 0.180 89 G C 0.670 175.539 174.900 -0.052 0.000 1.004 89 G CA 0.120 45.190 45.100 -0.050 0.000 0.670 89 G HN 0.460 nan 8.290 nan 0.000 0.496 90 S N 0.533 116.195 115.700 -0.064 0.000 2.631 90 S HA 0.292 4.762 4.470 0.000 0.000 0.217 90 S C 1.123 175.687 174.600 -0.059 0.000 0.958 90 S CA 0.797 58.969 58.200 -0.047 0.000 0.920 90 S CB -0.211 62.970 63.200 -0.032 0.000 0.776 90 S HN 0.631 nan 8.310 nan 0.000 0.517 91 E N -0.074 120.067 120.200 -0.097 0.000 2.586 91 E HA -0.183 4.167 4.350 0.000 0.000 0.259 91 E C 0.438 176.966 176.600 -0.120 0.000 1.107 91 E CA 0.168 56.502 56.400 -0.111 0.000 0.754 91 E CB -2.062 27.609 29.700 -0.049 0.000 1.335 91 E HN 0.644 nan 8.360 nan 0.000 0.411 92 G N 0.642 109.341 108.800 -0.169 0.000 2.363 92 G HA2 -0.244 3.716 3.960 0.000 0.000 0.286 92 G HA3 -0.244 3.716 3.960 0.000 0.000 0.286 92 G C -2.231 172.771 174.900 0.169 0.000 0.975 92 G CA -0.160 44.885 45.100 -0.091 0.000 1.309 92 G HN 0.197 nan 8.290 nan 0.000 0.491 93 P HA 0.184 nan 4.420 nan 0.000 0.265 93 P C 0.793 178.131 177.300 0.063 0.000 1.222 93 P CA 0.018 63.161 63.100 0.072 0.000 0.767 93 P CB 0.635 32.354 31.700 0.032 0.000 0.801 94 L N 3.666 124.891 121.223 0.005 0.000 2.418 94 L HA 0.114 4.454 4.340 0.000 0.000 0.274 94 L C 1.426 178.224 176.870 -0.121 0.000 1.135 94 L CA -0.009 54.766 54.840 -0.108 0.000 0.870 94 L CB 0.008 42.006 42.059 -0.101 0.000 1.154 94 L HN 0.392 nan 8.230 nan 0.000 0.462 95 K N 5.815 126.110 120.400 -0.175 0.000 2.187 95 K HA 0.199 4.519 4.320 0.000 0.000 0.247 95 K C -2.115 174.416 176.600 -0.115 0.000 1.019 95 K CA -1.268 54.939 56.287 -0.132 0.000 0.893 95 K CB 0.479 32.889 32.500 -0.150 0.000 1.025 95 K HN 0.239 nan 8.250 nan 0.000 0.500 96 P HA 0.051 nan 4.420 nan 0.000 0.261 96 P C -0.115 177.134 177.300 -0.085 0.000 1.203 96 P CA 0.530 63.585 63.100 -0.076 0.000 0.767 96 P CB 0.207 31.873 31.700 -0.058 0.000 0.785 97 G N 2.450 111.197 108.800 -0.089 0.000 2.198 97 G HA2 -0.117 3.843 3.960 0.000 0.000 0.260 97 G HA3 -0.117 3.843 3.960 0.000 0.000 0.260 97 G C 0.393 175.221 174.900 -0.120 0.000 1.025 97 G CA -0.034 45.011 45.100 -0.093 0.000 0.769 97 G HN 0.869 nan 8.290 nan 0.000 0.507 98 A N 0.152 122.881 122.820 -0.152 0.000 2.354 98 A HA 0.795 5.115 4.320 0.000 0.000 0.269 98 A C 0.792 178.236 177.584 -0.232 0.000 1.109 98 A CA 0.374 52.295 52.037 -0.193 0.000 0.800 98 A CB 0.433 19.287 19.000 -0.243 0.000 1.045 98 A HN 1.258 nan 8.150 nan 0.000 0.489 99 R N 1.574 121.901 120.500 -0.288 0.000 2.744 99 R HA 0.706 5.046 4.340 0.000 0.000 0.279 99 R C -1.939 174.038 176.300 -0.540 0.000 0.977 99 R CA -0.643 55.198 56.100 -0.432 0.000 0.906 99 R CB 0.961 30.936 30.300 -0.541 0.000 1.197 99 R HN 0.402 nan 8.270 nan 0.000 0.463 100 I N 2.016 122.254 120.570 -0.553 0.000 2.437 100 I HA 0.420 4.590 4.170 0.000 0.000 0.298 100 I C -0.721 175.019 176.117 -0.629 0.000 0.984 100 I CA -0.579 60.440 61.300 -0.468 0.000 1.214 100 I CB 1.145 38.938 38.000 -0.345 0.000 1.365 100 I HN 0.425 nan 8.210 nan 0.000 0.469 101 F N 2.734 122.551 119.950 -0.222 0.000 2.532 101 F HA 0.506 5.033 4.527 0.000 0.000 0.321 101 F C 0.528 176.151 175.800 -0.294 0.000 1.089 101 F CA -0.760 57.105 58.000 -0.224 0.000 0.926 101 F CB 1.922 40.845 39.000 -0.128 0.000 1.168 101 F HN 0.457 nan 8.300 nan 0.000 0.459 102 S N 1.149 116.822 115.700 -0.045 0.000 2.624 102 S HA 0.264 4.734 4.470 0.000 0.000 0.263 102 S C 0.926 175.479 174.600 -0.077 0.000 1.287 102 S CA -0.475 57.669 58.200 -0.094 0.000 0.990 102 S CB 0.414 63.708 63.200 0.156 0.000 0.950 102 S HN 0.436 nan 8.310 nan 0.000 0.561 103 F N 1.768 121.718 119.950 -0.000 0.000 2.154 103 F HA -0.092 4.435 4.527 0.000 0.000 0.301 103 F C 2.103 177.873 175.800 -0.051 0.000 1.087 103 F CA 1.836 59.793 58.000 -0.073 0.000 1.274 103 F CB -0.676 38.245 39.000 -0.132 0.000 1.009 103 F HN 0.711 nan 8.300 nan 0.000 0.485 104 D N -1.140 119.358 120.400 0.163 0.000 2.324 104 D HA 0.147 4.787 4.640 0.000 0.000 0.235 104 D C 1.711 178.031 176.300 0.033 0.000 1.095 104 D CA 0.755 54.803 54.000 0.079 0.000 0.871 104 D CB -0.495 40.345 40.800 0.067 0.000 0.906 104 D HN 0.325 nan 8.370 nan 0.000 0.522 105 G N 0.090 108.901 108.800 0.018 0.000 2.143 105 G HA2 -0.304 3.656 3.960 0.000 0.000 0.249 105 G HA3 -0.304 3.656 3.960 0.000 0.000 0.249 105 G C 0.027 174.942 174.900 0.025 0.000 0.981 105 G CA 0.003 45.058 45.100 -0.076 0.000 0.665 105 G HN 0.459 nan 8.290 nan 0.000 0.528 106 K N 0.578 121.065 120.400 0.145 0.000 2.174 106 K HA 0.329 4.650 4.320 0.000 0.000 0.275 106 K C -0.518 176.262 176.600 0.301 0.000 1.015 106 K CA -0.649 55.756 56.287 0.197 0.000 0.933 106 K CB 0.984 33.556 32.500 0.120 0.000 1.025 106 K HN 0.109 nan 8.250 nan 0.000 0.463 107 D N 3.276 123.868 120.400 0.320 0.000 2.374 107 D HA 0.008 4.648 4.640 0.000 0.000 0.240 107 D C 1.026 177.256 176.300 -0.116 0.000 1.229 107 D CA -0.081 53.928 54.000 0.014 0.000 0.895 107 D CB 0.861 41.682 40.800 0.036 0.000 1.046 107 D HN 0.194 nan 8.370 nan 0.000 0.498 108 V N 4.720 124.363 119.914 -0.452 0.000 2.313 108 V HA -0.250 3.870 4.120 0.000 0.000 0.253 108 V C 2.265 178.144 176.094 -0.358 0.000 1.070 108 V CA 1.168 62.974 62.300 -0.824 0.000 1.057 108 V CB -0.377 30.808 31.823 -1.064 0.000 0.653 108 V HN 0.646 nan 8.190 nan 0.000 0.450 109 L N 0.641 121.707 121.223 -0.263 0.000 2.478 109 L HA 0.030 4.370 4.340 0.000 0.000 0.223 109 L C 1.823 178.668 176.870 -0.042 0.000 1.140 109 L CA 1.385 56.138 54.840 -0.146 0.000 0.842 109 L CB -0.298 41.653 42.059 -0.180 0.000 0.953 109 L HN 0.555 nan 8.230 nan 0.000 0.452 110 R N -1.855 118.651 120.500 0.010 0.000 2.615 110 R HA 0.211 4.551 4.340 0.000 0.000 0.448 110 R C -0.172 176.211 176.300 0.139 0.000 1.009 110 R CA -0.423 55.712 56.100 0.057 0.000 1.111 110 R CB -0.041 30.270 30.300 0.018 0.000 1.461 110 R HN 0.065 nan 8.270 nan 0.000 0.587 111 H N 1.979 121.143 119.070 0.157 0.000 2.689 111 H HA 0.262 4.818 4.556 0.000 0.000 0.346 111 H C -2.035 173.452 175.328 0.264 0.000 1.037 111 H CA -2.097 54.087 56.048 0.228 0.000 1.234 111 H CB 2.596 32.563 29.762 0.342 0.000 1.572 111 H HN -0.128 nan 8.280 nan 0.000 0.524 112 P HA -0.134 nan 4.420 nan 0.000 0.225 112 P C 1.051 178.432 177.300 0.135 0.000 1.141 112 P CA 0.922 64.048 63.100 0.044 0.000 0.774 112 P CB 0.067 31.710 31.700 -0.096 0.000 0.760 113 T N -2.033 112.711 114.554 0.316 0.000 2.962 113 T HA -0.080 4.270 4.350 0.000 0.000 0.270 113 T C 0.479 174.942 174.700 -0.395 0.000 1.088 113 T CA 0.792 62.801 62.100 -0.151 0.000 1.127 113 T CB -0.198 68.316 68.868 -0.590 0.000 0.883 113 T HN 0.257 nan 8.240 nan 0.000 0.493 114 W N 1.539 122.924 121.300 0.141 0.000 2.406 114 W HA 0.301 4.961 4.660 -0.000 0.000 0.308 114 W C -2.506 174.057 176.519 0.074 0.000 0.965 114 W CA -2.427 54.974 57.345 0.094 0.000 1.589 114 W CB 0.781 30.281 29.460 0.066 0.000 1.417 114 W HN 0.168 nan 8.180 nan 0.000 0.415 115 P HA -0.143 nan 4.420 nan 0.000 0.215 115 P C 0.449 177.832 177.300 0.139 0.000 1.157 115 P CA 1.765 64.945 63.100 0.133 0.000 0.859 115 P CB 0.397 32.157 31.700 0.101 0.000 0.786 116 Q N 0.612 120.517 119.800 0.175 0.000 2.331 116 Q HA 0.144 4.484 4.340 0.000 0.000 0.257 116 Q C -0.025 176.012 176.000 0.062 0.000 0.957 116 Q CA -0.194 55.692 55.803 0.139 0.000 0.923 116 Q CB 0.985 29.899 28.738 0.295 0.000 1.212 116 Q HN 0.094 nan 8.270 nan 0.000 0.443 117 K N 1.931 122.301 120.400 -0.050 0.000 3.006 117 K HA 0.269 4.589 4.320 0.000 0.000 0.262 117 K C -0.294 176.141 176.600 -0.275 0.000 1.289 117 K CA -0.088 56.131 56.287 -0.113 0.000 1.245 117 K CB -0.022 32.429 32.500 -0.080 0.000 1.614 117 K HN 0.320 nan 8.250 nan 0.000 0.322 118 S N -0.322 115.078 115.700 -0.500 0.000 2.638 118 S HA 0.591 5.061 4.470 0.000 0.000 0.302 118 S C -0.443 173.845 174.600 -0.521 0.000 1.096 118 S CA -0.756 57.002 58.200 -0.735 0.000 0.953 118 S CB 2.368 64.598 63.200 -1.618 0.000 1.107 118 S HN 0.031 nan 8.310 nan 0.000 0.503 119 V N 1.295 121.018 119.914 -0.318 0.000 2.540 119 V HA 0.387 4.507 4.120 0.000 0.000 0.302 119 V C -1.243 174.902 176.094 0.084 0.000 1.035 119 V CA -0.715 61.560 62.300 -0.040 0.000 0.873 119 V CB 1.460 33.347 31.823 0.107 0.000 0.992 119 V HN 0.914 nan 8.190 nan 0.000 0.428 120 W N 4.242 125.654 121.300 0.187 0.000 2.311 120 W HA 0.416 5.076 4.660 0.000 0.000 0.310 120 W C 0.973 177.584 176.519 0.153 0.000 1.274 120 W CA -0.113 57.327 57.345 0.157 0.000 1.215 120 W CB 0.764 30.238 29.460 0.024 0.000 1.227 120 W HN 0.952 nan 8.180 nan 0.000 0.523 121 H N -0.403 118.977 119.070 0.516 0.000 3.580 121 H HA 0.219 4.775 4.556 0.000 0.000 0.245 121 H C 1.638 177.213 175.328 0.412 0.000 1.015 121 H CA -0.112 56.128 56.048 0.320 0.000 1.113 121 H CB -0.163 29.727 29.762 0.213 0.000 1.469 121 H HN 0.534 nan 8.280 nan 0.000 0.554 122 G N 0.829 110.009 108.800 0.634 0.000 2.296 122 G HA2 -0.285 3.675 3.960 0.000 0.000 0.282 122 G HA3 -0.285 3.675 3.960 0.000 0.000 0.282 122 G C -0.159 175.001 174.900 0.433 0.000 1.014 122 G CA 0.907 46.363 45.100 0.592 0.000 0.812 122 G HN 0.688 nan 8.290 nan 0.000 0.508 123 S N -0.341 115.679 115.700 0.534 0.000 2.634 123 S HA 0.639 5.109 4.470 0.000 0.000 0.296 123 S C -0.220 174.517 174.600 0.229 0.000 1.104 123 S CA -0.338 58.031 58.200 0.282 0.000 0.920 123 S CB 2.102 65.388 63.200 0.144 0.000 1.111 123 S HN 0.561 nan 8.310 nan 0.000 0.493 124 D N 0.539 120.994 120.400 0.092 0.000 2.451 124 D HA 0.263 4.903 4.640 0.000 0.000 0.259 124 D C -1.901 174.409 176.300 0.017 0.000 1.201 124 D CA -1.716 52.320 54.000 0.059 0.000 1.028 124 D CB -0.294 40.517 40.800 0.018 0.000 1.095 124 D HN 0.186 nan 8.370 nan 0.000 0.539 125 P HA -0.105 nan 4.420 nan 0.000 0.228 125 P C -0.167 177.141 177.300 0.014 0.000 1.151 125 P CA 0.909 63.993 63.100 -0.025 0.000 0.770 125 P CB -0.023 31.660 31.700 -0.029 0.000 0.786 126 N N -0.691 118.021 118.700 0.019 0.000 2.238 126 N HA 0.281 5.021 4.740 0.000 0.000 0.222 126 N C 0.886 176.365 175.510 -0.051 0.000 1.133 126 N CA 0.510 53.562 53.050 0.003 0.000 0.854 126 N CB -0.082 38.350 38.487 -0.092 0.000 1.041 126 N HN 0.021 nan 8.380 nan 0.000 0.510 127 G N 1.004 109.819 108.800 0.026 0.000 2.221 127 G HA2 -0.336 3.624 3.960 0.000 0.000 0.265 127 G HA3 -0.336 3.624 3.960 0.000 0.000 0.265 127 G C -0.112 174.661 174.900 -0.212 0.000 1.041 127 G CA -0.070 44.848 45.100 -0.303 0.000 0.807 127 G HN 0.299 nan 8.290 nan 0.000 0.502 128 R N -0.359 120.084 120.500 -0.095 0.000 2.532 128 R HA 0.502 4.842 4.340 0.000 0.000 0.295 128 R C 0.994 177.293 176.300 -0.002 0.000 0.968 128 R CA -0.886 55.181 56.100 -0.055 0.000 0.916 128 R CB 0.997 31.260 30.300 -0.062 0.000 1.124 128 R HN 0.546 nan 8.270 nan 0.000 0.463 129 R N 1.941 122.453 120.500 0.020 0.000 2.590 129 R HA 0.154 4.494 4.340 0.000 0.000 0.274 129 R C -0.706 175.553 176.300 -0.068 0.000 1.061 129 R CA 0.028 56.157 56.100 0.048 0.000 1.081 129 R CB 0.315 30.680 30.300 0.108 0.000 0.984 129 R HN 0.431 nan 8.270 nan 0.000 0.448 130 L N 3.811 124.939 121.223 -0.159 0.000 2.366 130 L HA 0.232 4.572 4.340 0.000 0.000 0.266 130 L C 1.032 177.460 176.870 -0.737 0.000 1.010 130 L CA -0.651 54.020 54.840 -0.280 0.000 0.879 130 L CB 1.848 43.831 42.059 -0.125 0.000 1.228 130 L HN 1.053 nan 8.230 nan 0.000 0.439 131 T N -2.986 111.108 114.554 -0.767 0.000 3.051 131 T HA -0.066 4.284 4.350 0.000 0.000 0.269 131 T C 1.091 175.410 174.700 -0.635 0.000 1.127 131 T CA 0.767 62.214 62.100 -1.089 0.000 1.107 131 T CB 0.050 68.669 68.868 -0.415 0.000 0.898 131 T HN 0.407 nan 8.240 nan 0.000 0.517 132 E N 0.737 120.701 120.200 -0.392 0.000 2.479 132 E HA 0.194 4.544 4.350 0.000 0.000 0.193 132 E C 0.593 177.098 176.600 -0.157 0.000 1.049 132 E CA 0.086 56.367 56.400 -0.198 0.000 0.870 132 E CB 0.566 30.193 29.700 -0.122 0.000 0.944 132 E HN 0.451 nan 8.360 nan 0.000 0.492 133 S N 0.521 116.082 115.700 -0.231 0.000 2.680 133 S HA 0.148 4.618 4.470 0.000 0.000 0.153 133 S C -1.191 173.361 174.600 -0.081 0.000 1.224 133 S CA -0.562 57.579 58.200 -0.098 0.000 1.197 133 S CB -0.269 62.919 63.200 -0.020 0.000 1.634 133 S HN 0.255 nan 8.310 nan 0.000 0.422 134 Y N -1.274 118.799 120.300 -0.379 0.000 2.810 134 Y HA 0.381 4.931 4.550 0.000 0.000 0.255 134 Y C 0.188 175.268 175.900 -1.367 0.000 0.979 134 Y CA -2.272 55.320 58.100 -0.847 0.000 1.106 134 Y CB -1.749 36.367 38.460 -0.572 0.000 1.209 134 Y HN 0.199 nan 8.280 nan 0.000 0.646 135 c N 2.614 120.831 118.600 -0.638 0.000 3.744 135 c HA -0.257 4.313 4.570 0.000 0.000 0.290 135 c C 0.977 174.769 174.090 -0.497 0.000 1.385 135 c CA 1.420 57.423 56.329 -0.544 0.000 2.099 135 c CB -2.668 39.453 42.510 -0.648 0.000 1.359 135 c HN 0.818 nan 8.230 nan 0.000 0.629 136 E N -1.414 118.611 120.200 -0.292 0.000 2.228 136 E HA -0.262 4.088 4.350 0.000 0.000 0.213 136 E C 0.699 176.984 176.600 -0.524 0.000 1.282 136 E CA 0.899 57.149 56.400 -0.250 0.000 0.707 136 E CB -1.081 28.527 29.700 -0.154 0.000 1.150 136 E HN 0.957 nan 8.360 nan 0.000 0.362 137 T N -0.814 113.055 114.554 -1.141 0.000 3.970 137 T HA -0.231 4.119 4.350 0.000 0.000 0.361 137 T C -0.213 174.135 174.700 -0.585 0.000 0.758 137 T CA 1.417 62.814 62.100 -1.172 0.000 1.940 137 T CB -1.770 66.692 68.868 -0.677 0.000 1.821 137 T HN 0.620 nan 8.240 nan 0.000 0.818 138 W N -0.834 120.256 121.300 -0.351 0.000 6.562 138 W HA -0.239 4.421 4.660 0.000 0.000 0.418 138 W C 0.911 177.312 176.519 -0.196 0.000 1.645 138 W CA 0.308 57.490 57.345 -0.272 0.000 1.086 138 W CB -1.388 27.933 29.460 -0.230 0.000 2.865 138 W HN 0.342 nan 8.180 nan 0.000 1.517 139 R N -1.129 119.311 120.500 -0.100 0.000 2.435 139 R HA 0.190 4.530 4.340 0.000 0.000 0.221 139 R C 0.831 177.083 176.300 -0.079 0.000 0.885 139 R CA 0.867 56.924 56.100 -0.072 0.000 1.018 139 R CB 1.031 31.272 30.300 -0.097 0.000 1.259 139 R HN 0.139 nan 8.270 nan 0.000 0.597 140 T N 0.499 114.983 114.554 -0.117 0.000 2.907 140 T HA 0.293 4.644 4.350 0.000 0.000 0.292 140 T C -0.454 174.157 174.700 -0.148 0.000 1.043 140 T CA -0.553 61.476 62.100 -0.118 0.000 1.003 140 T CB 1.834 70.635 68.868 -0.111 0.000 1.084 140 T HN 0.278 nan 8.240 nan 0.000 0.483 141 E N 2.109 122.197 120.200 -0.187 0.000 2.968 141 E HA 0.529 4.879 4.350 0.000 0.000 0.202 141 E C 0.060 176.409 176.600 -0.419 0.000 0.979 141 E CA -0.736 55.490 56.400 -0.291 0.000 1.192 141 E CB 0.407 29.887 29.700 -0.367 0.000 1.059 141 E HN 0.549 nan 8.360 nan 0.000 0.470 142 A N 2.567 125.281 122.820 -0.178 0.000 2.454 142 A HA 0.285 4.605 4.320 0.000 0.000 0.260 142 A C -1.516 176.097 177.584 0.049 0.000 1.106 142 A CA -1.317 50.699 52.037 -0.034 0.000 0.780 142 A CB 0.240 19.230 19.000 -0.016 0.000 1.044 142 A HN 0.121 nan 8.150 nan 0.000 0.498 143 P HA -0.159 nan 4.420 nan 0.000 0.223 143 P C 1.332 178.677 177.300 0.074 0.000 1.144 143 P CA 1.842 65.016 63.100 0.123 0.000 0.783 143 P CB -0.001 31.761 31.700 0.103 0.000 0.771 144 S N -1.237 114.496 115.700 0.056 0.000 2.436 144 S HA 0.198 4.668 4.470 0.000 0.000 0.228 144 S C 1.272 175.892 174.600 0.033 0.000 1.014 144 S CA 0.213 58.436 58.200 0.039 0.000 0.950 144 S CB -0.823 62.393 63.200 0.026 0.000 0.784 144 S HN 0.168 nan 8.310 nan 0.000 0.504 145 A N 2.061 124.893 122.820 0.021 0.000 2.313 145 A HA 0.610 4.930 4.320 0.000 0.000 0.261 145 A C 0.512 178.118 177.584 0.037 0.000 1.090 145 A CA -0.002 52.035 52.037 0.001 0.000 0.807 145 A CB 0.242 19.216 19.000 -0.044 0.000 1.055 145 A HN 0.574 nan 8.150 nan 0.000 0.492 146 T N -1.898 112.673 114.554 0.028 0.000 2.900 146 T HA 0.744 5.094 4.350 0.000 0.000 0.303 146 T C -0.290 174.439 174.700 0.049 0.000 1.142 146 T CA -0.057 62.103 62.100 0.101 0.000 1.007 146 T CB 1.736 70.673 68.868 0.116 0.000 1.156 146 T HN 1.607 nan 8.240 nan 0.000 0.490 147 G N 0.843 109.762 108.800 0.199 0.000 2.571 147 G HA2 0.564 4.524 3.960 0.000 0.000 0.304 147 G HA3 0.564 4.524 3.960 0.000 0.000 0.304 147 G C -1.065 174.105 174.900 0.449 0.000 1.314 147 G CA -0.769 44.440 45.100 0.182 0.000 0.975 147 G HN 0.646 nan 8.290 nan 0.000 0.485 148 Q N -0.089 119.907 119.800 0.328 0.000 2.296 148 Q HA 0.555 4.895 4.340 0.000 0.000 0.262 148 Q C 0.070 176.083 176.000 0.021 0.000 0.981 148 Q CA 0.096 55.998 55.803 0.165 0.000 0.905 148 Q CB 1.549 30.360 28.738 0.121 0.000 1.186 148 Q HN 0.767 nan 8.270 nan 0.000 0.399 149 A N 2.055 124.837 122.820 -0.063 0.000 2.527 149 A HA 0.738 5.058 4.320 0.000 0.000 0.293 149 A C -0.869 176.647 177.584 -0.113 0.000 1.117 149 A CA -0.540 51.411 52.037 -0.143 0.000 0.723 149 A CB 2.103 21.069 19.000 -0.057 0.000 1.313 149 A HN 0.536 nan 8.150 nan 0.000 0.411 150 S N -0.408 115.269 115.700 -0.038 0.000 2.513 150 S HA 0.637 5.107 4.470 0.000 0.000 0.299 150 S C -0.519 174.011 174.600 -0.116 0.000 1.087 150 S CA -0.257 57.975 58.200 0.053 0.000 1.012 150 S CB 1.441 64.773 63.200 0.220 0.000 1.044 150 S HN 1.142 nan 8.310 nan 0.000 0.485 151 S N 4.238 119.876 115.700 -0.103 0.000 2.404 151 S HA 0.313 4.784 4.470 0.000 0.000 0.309 151 S C 1.051 175.588 174.600 -0.105 0.000 1.076 151 S CA -0.734 57.374 58.200 -0.154 0.000 1.095 151 S CB 0.091 63.216 63.200 -0.125 0.000 0.972 151 S HN 0.671 nan 8.310 nan 0.000 0.484 152 L N 5.380 126.527 121.223 -0.126 0.000 2.189 152 L HA -0.028 4.312 4.340 0.000 0.000 0.214 152 L C 1.835 178.651 176.870 -0.090 0.000 1.097 152 L CA 1.648 56.426 54.840 -0.104 0.000 0.764 152 L CB -0.619 41.360 42.059 -0.135 0.000 0.900 152 L HN 0.719 nan 8.230 nan 0.000 0.436 153 L N -1.671 119.499 121.223 -0.089 0.000 2.478 153 L HA 0.029 4.369 4.340 0.000 0.000 0.223 153 L C 2.093 178.930 176.870 -0.054 0.000 1.140 153 L CA 0.659 55.457 54.840 -0.069 0.000 0.842 153 L CB -0.627 41.395 42.059 -0.063 0.000 0.953 153 L HN 0.314 nan 8.230 nan 0.000 0.452 154 G N -1.228 107.540 108.800 -0.053 0.000 3.042 154 G HA2 0.261 4.221 3.960 0.000 0.000 0.212 154 G HA3 0.261 4.221 3.960 0.000 0.000 0.212 154 G C 1.267 176.149 174.900 -0.031 0.000 1.166 154 G CA 0.434 45.512 45.100 -0.037 0.000 0.767 154 G HN 0.417 nan 8.290 nan 0.000 0.546 155 G N -0.346 108.431 108.800 -0.038 0.000 2.143 155 G HA2 -0.260 3.700 3.960 0.000 0.000 0.248 155 G HA3 -0.260 3.700 3.960 0.000 0.000 0.248 155 G C 0.336 175.227 174.900 -0.016 0.000 0.991 155 G CA 0.221 45.300 45.100 -0.035 0.000 0.689 155 G HN 0.681 nan 8.290 nan 0.000 0.522 156 R N -1.167 119.329 120.500 -0.006 0.000 2.807 156 R HA 0.688 5.028 4.340 0.000 0.000 0.276 156 R C 0.699 177.020 176.300 0.035 0.000 0.979 156 R CA -0.949 55.162 56.100 0.018 0.000 0.928 156 R CB 1.349 31.655 30.300 0.011 0.000 1.191 156 R HN 0.057 nan 8.270 nan 0.000 0.471 157 L N 1.794 123.047 121.223 0.050 0.000 2.638 157 L HA 0.311 4.651 4.340 0.000 0.000 0.232 157 L C -0.001 176.884 176.870 0.025 0.000 1.099 157 L CA 0.689 55.568 54.840 0.065 0.000 0.883 157 L CB 0.485 42.600 42.059 0.092 0.000 1.136 157 L HN 0.564 nan 8.230 nan 0.000 0.492 158 L N -0.178 121.005 121.223 -0.067 0.000 3.186 158 L HA 0.343 4.683 4.340 0.000 0.000 0.317 158 L C 0.637 177.496 176.870 -0.018 0.000 1.296 158 L CA -0.498 54.208 54.840 -0.223 0.000 0.870 158 L CB 0.978 42.827 42.059 -0.350 0.000 1.302 158 L HN -0.007 nan 8.230 nan 0.000 0.590 159 G N -0.068 108.809 108.800 0.128 0.000 2.636 159 G HA2 0.340 4.300 3.960 0.000 0.000 0.246 159 G HA3 0.340 4.300 3.960 0.000 0.000 0.246 159 G C -0.356 174.687 174.900 0.239 0.000 1.216 159 G CA -0.164 45.011 45.100 0.125 0.000 0.854 159 G HN 0.135 nan 8.290 nan 0.000 0.572 160 Q N 0.233 120.124 119.800 0.152 0.000 2.368 160 Q HA 0.494 4.834 4.340 0.000 0.000 0.263 160 Q C -0.913 175.153 176.000 0.109 0.000 1.009 160 Q CA -0.327 55.574 55.803 0.164 0.000 0.818 160 Q CB 1.702 30.509 28.738 0.116 0.000 1.239 160 Q HN 0.358 nan 8.270 nan 0.000 0.464 161 S N 0.908 116.672 115.700 0.106 0.000 2.720 161 S HA 0.555 5.025 4.470 0.000 0.000 0.278 161 S C -0.756 173.918 174.600 0.124 0.000 1.172 161 S CA -0.753 57.500 58.200 0.088 0.000 1.019 161 S CB 1.641 64.875 63.200 0.056 0.000 1.049 161 S HN 0.590 nan 8.310 nan 0.000 0.483 162 A N 2.623 125.517 122.820 0.123 0.000 2.376 162 A HA 0.699 5.019 4.320 0.000 0.000 0.298 162 A C 0.378 178.081 177.584 0.198 0.000 1.271 162 A CA -0.340 51.787 52.037 0.151 0.000 0.926 162 A CB -0.354 18.708 19.000 0.104 0.000 1.141 162 A HN 1.033 nan 8.150 nan 0.000 0.539 163 A N 2.784 125.788 122.820 0.308 0.000 2.330 163 A HA 0.668 4.988 4.320 0.000 0.000 0.327 163 A C 0.609 178.480 177.584 0.478 0.000 1.155 163 A CA -0.042 52.221 52.037 0.377 0.000 0.803 163 A CB 0.608 19.840 19.000 0.387 0.000 1.208 163 A HN 1.642 nan 8.150 nan 0.000 0.477 164 S N 0.968 116.928 115.700 0.434 0.000 2.593 164 S HA -0.038 4.432 4.470 0.000 0.000 0.300 164 S C 1.079 175.918 174.600 0.398 0.000 1.267 164 S CA 0.081 58.467 58.200 0.309 0.000 1.065 164 S CB -0.313 62.971 63.200 0.141 0.000 0.807 164 S HN 0.769 nan 8.310 nan 0.000 0.499 165 c N 4.849 123.593 118.600 0.240 0.000 2.466 165 c HA 0.045 4.615 4.570 0.000 0.000 0.283 165 c C 2.156 176.328 174.090 0.138 0.000 1.472 165 c CA -0.021 56.418 56.329 0.182 0.000 1.765 165 c CB -1.941 40.538 42.510 -0.051 0.000 1.724 165 c HN 0.928 nan 8.230 nan 0.000 0.560 166 H N -0.095 118.998 119.070 0.040 0.000 2.546 166 H HA 0.030 4.586 4.556 0.000 0.000 0.277 166 H C 0.564 175.875 175.328 -0.028 0.000 1.004 166 H CA 0.787 56.820 56.048 -0.025 0.000 1.231 166 H CB -0.200 29.501 29.762 -0.101 0.000 1.382 166 H HN 0.535 nan 8.280 nan 0.000 0.580 167 H N 0.233 119.383 119.070 0.134 0.000 2.803 167 H HA 0.208 4.764 4.556 0.000 0.000 0.330 167 H C 0.068 175.331 175.328 -0.109 0.000 1.057 167 H CA 0.014 55.955 56.048 -0.179 0.000 1.458 167 H CB 0.730 29.979 29.762 -0.854 0.000 1.470 167 H HN 0.151 nan 8.280 nan 0.000 0.560 168 A N 5.865 128.728 122.820 0.072 0.000 2.294 168 A HA 0.415 4.735 4.320 0.000 0.000 0.316 168 A C -0.919 176.774 177.584 0.181 0.000 1.359 168 A CA -0.377 51.765 52.037 0.175 0.000 0.956 168 A CB -0.173 18.923 19.000 0.161 0.000 1.155 168 A HN 0.460 nan 8.150 nan 0.000 0.544 169 Y N 0.885 121.214 120.300 0.049 0.000 2.686 169 Y HA 0.571 5.121 4.550 0.000 0.000 0.330 169 Y C 0.497 176.446 175.900 0.082 0.000 1.082 169 Y CA -1.935 56.056 58.100 -0.181 0.000 1.158 169 Y CB 0.930 38.848 38.460 -0.903 0.000 1.333 169 Y HN 0.539 nan 8.280 nan 0.000 0.519 170 I N 1.132 121.852 120.570 0.251 0.000 2.575 170 I HA 0.305 4.475 4.170 0.000 0.000 0.285 170 I C -0.612 175.662 176.117 0.261 0.000 1.085 170 I CA -0.337 61.123 61.300 0.266 0.000 1.403 170 I CB 0.485 38.488 38.000 0.004 0.000 1.409 170 I HN 0.015 nan 8.210 nan 0.000 0.557 171 V N 6.897 126.981 119.914 0.284 0.000 2.487 171 V HA 0.439 4.559 4.120 0.000 0.000 0.298 171 V C 0.020 176.236 176.094 0.202 0.000 1.028 171 V CA -0.582 61.879 62.300 0.268 0.000 0.860 171 V CB 1.688 33.663 31.823 0.253 0.000 0.991 171 V HN 0.478 nan 8.190 nan 0.000 0.427 172 L N 3.246 124.604 121.223 0.224 0.000 2.358 172 L HA 0.691 5.031 4.340 0.000 0.000 0.268 172 L C -0.656 176.366 176.870 0.253 0.000 1.032 172 L CA -0.443 54.473 54.840 0.127 0.000 0.805 172 L CB 1.787 43.792 42.059 -0.091 0.000 1.253 172 L HN 0.564 nan 8.230 nan 0.000 0.452 173 c N 2.144 120.871 118.600 0.211 0.000 2.381 173 c HA 0.545 5.115 4.570 0.000 0.000 0.328 173 c C -0.282 174.096 174.090 0.479 0.000 1.190 173 c CA -0.631 55.950 56.329 0.419 0.000 1.369 173 c CB 0.891 43.727 42.510 0.542 0.000 2.029 173 c HN 0.495 nan 8.230 nan 0.000 0.448 174 I N 2.520 123.354 120.570 0.440 0.000 2.377 174 I HA 0.364 4.534 4.170 0.000 0.000 0.293 174 I C 0.287 176.396 176.117 -0.015 0.000 0.987 174 I CA -0.180 61.287 61.300 0.279 0.000 1.185 174 I CB 1.004 39.245 38.000 0.400 0.000 1.341 174 I HN 0.729 nan 8.210 nan 0.000 0.455 175 E N 6.132 126.124 120.200 -0.346 0.000 2.299 175 E HA -0.021 4.329 4.350 0.000 0.000 0.272 175 E C 0.854 177.236 176.600 -0.363 0.000 1.043 175 E CA -0.030 55.911 56.400 -0.766 0.000 0.895 175 E CB 0.453 29.760 29.700 -0.655 0.000 1.011 175 E HN 0.698 nan 8.360 nan 0.000 0.432 176 N N 3.006 121.524 118.700 -0.304 0.000 2.512 176 N HA -0.120 4.620 4.740 0.000 0.000 0.183 176 N C -0.726 174.650 175.510 -0.224 0.000 1.073 176 N CA 0.820 53.728 53.050 -0.236 0.000 0.911 176 N CB 0.210 38.609 38.487 -0.147 0.000 0.964 176 N HN 0.320 nan 8.380 nan 0.000 0.447 177 S N -1.209 114.379 115.700 -0.186 0.000 2.580 177 S HA 0.326 4.796 4.470 0.000 0.000 0.281 177 S C -0.900 173.671 174.600 -0.049 0.000 1.129 177 S CA -1.104 57.030 58.200 -0.111 0.000 0.862 177 S CB 0.398 63.542 63.200 -0.093 0.000 1.090 177 S HN 0.145 nan 8.310 nan 0.000 0.451 178 F N 0.000 119.881 119.950 -0.115 0.000 2.286 178 F HA 0.000 4.527 4.527 0.000 0.000 0.279 178 F CA 0.000 57.954 58.000 -0.076 0.000 1.383 178 F CB 0.000 38.959 39.000 -0.068 0.000 1.145 178 F HN 0.000 nan 8.300 nan 0.000 0.574