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 1vgj_1_A DATA FIRST_RESID 2 DATA SEQUENCE RAFIAIDVNE SVRDSLVRAQ DYIGSKEAKI KFVERENLHI TLKFLGEITE DATA SEQUENCE EQAEEIKNIL KKIAEKYKKH EVKVKGIGVF PNPNYIRVIW AGIENDEIIR DATA SEQUENCE EXAREIEDEL AKLGFKKEGN FVAHITLGRV KFVKDKLGLT XKLKELANED DATA SEQUENCE FGSFVVDAIE LKKSTLTPKG PIYETLARFE LSE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.399 176.300 0.166 0.000 0.893 2 R CA 0.000 56.181 56.100 0.135 0.000 0.921 2 R CB 0.000 30.480 30.300 0.300 0.000 0.687 3 A N 3.264 126.096 122.820 0.020 0.000 2.279 3 A HA 0.948 5.266 4.320 -0.002 0.000 0.303 3 A C -0.528 177.099 177.584 0.071 0.000 1.108 3 A CA -0.363 51.680 52.037 0.011 0.000 0.830 3 A CB 0.553 19.501 19.000 -0.085 0.000 1.106 3 A HN 0.585 nan 8.150 nan 0.000 0.493 4 F N -1.607 118.278 119.950 -0.108 0.000 2.773 4 F HA 0.743 5.268 4.527 -0.004 0.000 0.314 4 F C -1.369 174.383 175.800 -0.081 0.000 1.160 4 F CA -1.374 56.571 58.000 -0.092 0.000 0.920 4 F CB 0.794 39.851 39.000 0.095 0.000 1.323 4 F HN 0.387 nan 8.300 nan 0.000 0.457 5 I N 1.842 122.429 120.570 0.028 0.000 2.441 5 I HA 0.849 5.017 4.170 -0.002 0.000 0.295 5 I C -0.209 175.920 176.117 0.021 0.000 0.994 5 I CA -0.836 60.413 61.300 -0.086 0.000 1.144 5 I CB 1.667 39.614 38.000 -0.088 0.000 1.314 5 I HN 1.025 nan 8.210 nan 0.000 0.445 6 A N 6.268 129.049 122.820 -0.065 0.000 2.583 6 A HA 0.861 5.179 4.320 -0.002 0.000 0.289 6 A C -1.342 176.233 177.584 -0.015 0.000 1.151 6 A CA -0.523 51.506 52.037 -0.014 0.000 0.695 6 A CB 1.486 20.405 19.000 -0.136 0.000 1.290 6 A HN 0.584 nan 8.150 nan 0.000 0.419 7 I N 1.251 121.847 120.570 0.044 0.000 2.418 7 I HA 0.289 4.457 4.170 -0.002 0.000 0.287 7 I C -0.949 175.205 176.117 0.061 0.000 1.008 7 I CA -0.492 60.851 61.300 0.071 0.000 1.104 7 I CB 1.857 39.940 38.000 0.139 0.000 1.264 7 I HN 0.678 nan 8.210 nan 0.000 0.438 8 D N 4.750 125.156 120.400 0.010 0.000 2.329 8 D HA 0.396 5.035 4.640 -0.002 0.000 0.246 8 D C -0.180 175.942 176.300 -0.297 0.000 1.111 8 D CA -0.158 53.798 54.000 -0.074 0.000 0.941 8 D CB 1.683 42.444 40.800 -0.065 0.000 1.169 8 D HN 0.253 nan 8.370 nan 0.000 0.441 9 V N 0.518 120.122 119.914 -0.517 0.000 3.463 9 V HA 0.614 4.733 4.120 -0.002 0.000 0.302 9 V C 0.270 176.079 176.094 -0.476 0.000 1.097 9 V CA -0.775 60.893 62.300 -1.053 0.000 1.003 9 V CB 1.134 32.406 31.823 -0.918 0.000 1.229 9 V HN 0.744 nan 8.190 nan 0.000 0.444 10 N N -0.719 117.770 118.700 -0.352 0.000 2.671 10 N HA 0.341 5.080 4.740 -0.002 0.000 0.303 10 N C 0.507 175.961 175.510 -0.092 0.000 1.277 10 N CA -0.640 52.345 53.050 -0.108 0.000 0.933 10 N CB 0.329 38.833 38.487 0.028 0.000 1.190 10 N HN 0.623 nan 8.380 nan 0.000 0.600 11 E N -0.466 119.709 120.200 -0.042 0.000 2.152 11 E HA -0.114 4.234 4.350 -0.002 0.000 0.192 11 E C 1.450 178.035 176.600 -0.026 0.000 0.983 11 E CA 0.762 57.139 56.400 -0.038 0.000 0.818 11 E CB -0.364 29.323 29.700 -0.022 0.000 0.758 11 E HN 0.659 nan 8.360 nan 0.000 0.467 12 S N 0.350 116.048 115.700 -0.004 0.000 2.355 12 S HA -0.105 4.364 4.470 -0.002 0.000 0.222 12 S C 2.164 176.774 174.600 0.018 0.000 1.031 12 S CA 1.147 59.357 58.200 0.016 0.000 0.993 12 S CB -0.102 63.121 63.200 0.038 0.000 0.859 12 S HN 0.048 nan 8.310 nan 0.000 0.453 13 V N 1.983 121.903 119.914 0.009 0.000 2.295 13 V HA -0.105 4.014 4.120 -0.002 0.000 0.246 13 V C 2.758 178.816 176.094 -0.060 0.000 1.049 13 V CA 2.074 64.371 62.300 -0.006 0.000 1.024 13 V CB -0.740 31.053 31.823 -0.051 0.000 0.648 13 V HN 0.438 nan 8.190 nan 0.000 0.447 14 R N -0.180 120.263 120.500 -0.095 0.000 2.091 14 R HA -0.199 4.140 4.340 -0.002 0.000 0.238 14 R C 2.130 178.389 176.300 -0.069 0.000 1.136 14 R CA 2.036 58.076 56.100 -0.100 0.000 0.959 14 R CB -0.364 29.880 30.300 -0.094 0.000 0.856 14 R HN 0.556 nan 8.270 nan 0.000 0.437 15 D N -0.749 119.626 120.400 -0.042 0.000 2.117 15 D HA -0.142 4.496 4.640 -0.002 0.000 0.197 15 D C 1.808 178.099 176.300 -0.016 0.000 0.987 15 D CA 1.342 55.325 54.000 -0.028 0.000 0.829 15 D CB -0.276 40.516 40.800 -0.013 0.000 0.961 15 D HN 0.131 nan 8.370 nan 0.000 0.460 16 S N -0.160 115.545 115.700 0.008 0.000 2.368 16 S HA -0.043 4.426 4.470 -0.002 0.000 0.224 16 S C 2.147 176.761 174.600 0.022 0.000 1.029 16 S CA 0.472 58.708 58.200 0.060 0.000 0.988 16 S CB -0.195 63.084 63.200 0.132 0.000 0.838 16 S HN 0.162 nan 8.310 nan 0.000 0.462 17 L N 1.012 122.188 121.223 -0.079 0.000 2.141 17 L HA -0.019 4.319 4.340 -0.002 0.000 0.209 17 L C 2.498 179.283 176.870 -0.142 0.000 1.094 17 L CA 0.728 55.447 54.840 -0.201 0.000 0.763 17 L CB -0.581 41.330 42.059 -0.247 0.000 0.908 17 L HN 0.230 nan 8.230 nan 0.000 0.437 18 V N 0.066 119.916 119.914 -0.106 0.000 2.295 18 V HA -0.279 3.839 4.120 -0.002 0.000 0.246 18 V C 2.617 178.647 176.094 -0.107 0.000 1.049 18 V CA 1.758 63.990 62.300 -0.115 0.000 1.024 18 V CB -0.567 31.202 31.823 -0.090 0.000 0.648 18 V HN 0.420 nan 8.190 nan 0.000 0.447 19 R N 0.031 120.499 120.500 -0.053 0.000 2.096 19 R HA -0.123 4.215 4.340 -0.002 0.000 0.235 19 R C 2.401 178.714 176.300 0.022 0.000 1.127 19 R CA 1.432 57.522 56.100 -0.018 0.000 0.968 19 R CB -0.569 29.734 30.300 0.006 0.000 0.861 19 R HN 0.552 nan 8.270 nan 0.000 0.440 20 A N 1.181 124.026 122.820 0.041 0.000 1.873 20 A HA -0.224 4.095 4.320 -0.002 0.000 0.215 20 A C 2.054 179.663 177.584 0.042 0.000 1.186 20 A CA 1.224 53.335 52.037 0.123 0.000 0.616 20 A CB -0.430 18.647 19.000 0.129 0.000 0.823 20 A HN 0.319 nan 8.150 nan 0.000 0.442 21 Q N -0.254 119.469 119.800 -0.127 0.000 2.096 21 Q HA -0.244 4.094 4.340 -0.002 0.000 0.208 21 Q C 1.604 177.285 176.000 -0.530 0.000 0.993 21 Q CA 1.695 57.254 55.803 -0.407 0.000 0.862 21 Q CB -0.370 27.998 28.738 -0.618 0.000 0.915 21 Q HN 0.600 nan 8.270 nan 0.000 0.416 22 D N -0.353 119.852 120.400 -0.325 0.000 2.149 22 D HA -0.186 4.453 4.640 -0.002 0.000 0.198 22 D C 1.578 177.839 176.300 -0.065 0.000 0.990 22 D CA 1.115 54.989 54.000 -0.209 0.000 0.839 22 D CB -0.316 40.420 40.800 -0.106 0.000 0.948 22 D HN 0.382 nan 8.370 nan 0.000 0.460 23 Y N 0.930 121.170 120.300 -0.099 0.000 2.263 23 Y HA -0.092 4.456 4.550 -0.002 0.000 0.292 23 Y C 2.204 178.100 175.900 -0.007 0.000 1.130 23 Y CA 0.974 59.053 58.100 -0.034 0.000 1.179 23 Y CB -0.134 38.327 38.460 0.002 0.000 0.998 23 Y HN -0.140 nan 8.280 nan 0.000 0.532 24 I N 0.382 120.860 120.570 -0.154 0.000 2.127 24 I HA -0.173 3.996 4.170 -0.002 0.000 0.241 24 I C 1.946 178.025 176.117 -0.063 0.000 1.075 24 I CA 1.337 62.552 61.300 -0.141 0.000 1.334 24 I CB -1.213 36.857 38.000 0.118 0.000 1.040 24 I HN 0.521 nan 8.210 nan 0.000 0.405 25 G N 0.579 109.384 108.800 0.009 0.000 2.578 25 G HA2 -0.363 3.596 3.960 -0.002 0.000 0.275 25 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.275 25 G C 0.531 175.551 174.900 0.200 0.000 1.271 25 G CA 0.483 45.619 45.100 0.060 0.000 0.941 25 G HN 0.622 nan 8.290 nan 0.000 0.564 26 S N -1.401 114.347 115.700 0.080 0.000 2.819 26 S HA 0.405 4.873 4.470 -0.002 0.000 0.249 26 S C 1.342 175.910 174.600 -0.055 0.000 1.030 26 S CA 0.846 59.056 58.200 0.018 0.000 1.052 26 S CB 0.959 64.183 63.200 0.040 0.000 1.017 26 S HN 0.579 nan 8.310 nan 0.000 0.576 27 K N 2.001 122.370 120.400 -0.051 0.000 2.076 27 K HA 0.217 4.536 4.320 -0.002 0.000 0.204 27 K C 1.486 178.036 176.600 -0.084 0.000 1.051 27 K CA 1.292 57.542 56.287 -0.061 0.000 0.949 27 K CB -0.151 32.319 32.500 -0.051 0.000 0.726 27 K HN 0.352 nan 8.250 nan 0.000 0.443 28 E N -0.590 119.550 120.200 -0.099 0.000 2.385 28 E HA 0.230 4.578 4.350 -0.002 0.000 0.194 28 E C -0.521 175.981 176.600 -0.162 0.000 1.013 28 E CA 0.298 56.633 56.400 -0.108 0.000 0.866 28 E CB 0.796 30.437 29.700 -0.098 0.000 0.832 28 E HN 0.233 nan 8.360 nan 0.000 0.500 29 A N 0.312 123.002 122.820 -0.216 0.000 2.605 29 A HA 0.470 4.789 4.320 -0.002 0.000 0.294 29 A C -1.356 175.982 177.584 -0.410 0.000 1.062 29 A CA -0.889 50.937 52.037 -0.352 0.000 0.682 29 A CB 1.112 19.935 19.000 -0.295 0.000 1.278 29 A HN -0.003 nan 8.150 nan 0.000 0.410 30 K N 1.689 121.700 120.400 -0.647 0.000 2.316 30 K HA 0.609 4.927 4.320 -0.002 0.000 0.289 30 K C -1.285 175.077 176.600 -0.396 0.000 1.070 30 K CA 0.046 56.035 56.287 -0.497 0.000 0.928 30 K CB 0.071 32.217 32.500 -0.592 0.000 1.039 30 K HN 0.537 nan 8.250 nan 0.000 0.480 31 I N 4.085 124.422 120.570 -0.388 0.000 2.466 31 I HA 0.182 4.351 4.170 -0.002 0.000 0.289 31 I C -0.733 175.054 176.117 -0.550 0.000 1.026 31 I CA -1.130 59.823 61.300 -0.578 0.000 1.078 31 I CB 1.923 39.323 38.000 -1.000 0.000 1.249 31 I HN 0.409 nan 8.210 nan 0.000 0.429 32 K N 6.823 126.989 120.400 -0.388 0.000 2.273 32 K HA 0.391 4.710 4.320 -0.002 0.000 0.287 32 K C -1.260 175.176 176.600 -0.274 0.000 1.089 32 K CA 0.121 56.270 56.287 -0.230 0.000 0.909 32 K CB 0.030 32.467 32.500 -0.105 0.000 1.123 32 K HN 0.249 nan 8.250 nan 0.000 0.473 33 F N 3.318 123.251 119.950 -0.029 0.000 2.399 33 F HA 0.216 4.743 4.527 0.000 0.000 0.342 33 F C 0.505 176.286 175.800 -0.031 0.000 1.106 33 F CA -0.812 57.168 58.000 -0.033 0.000 1.196 33 F CB 0.957 39.935 39.000 -0.037 0.000 1.163 33 F HN 0.106 nan 8.300 nan 0.000 0.547 34 V N 3.524 123.531 119.914 0.156 0.000 2.585 34 V HA -0.030 4.089 4.120 -0.002 0.000 0.296 34 V C 0.451 176.565 176.094 0.032 0.000 1.035 34 V CA -0.448 61.879 62.300 0.045 0.000 1.084 34 V CB 0.100 31.901 31.823 -0.037 0.000 0.953 34 V HN 0.581 nan 8.190 nan 0.000 0.483 35 E N 4.075 124.281 120.200 0.010 0.000 2.390 35 E HA 0.046 4.394 4.350 -0.002 0.000 0.261 35 E C 1.231 177.808 176.600 -0.040 0.000 1.076 35 E CA -0.223 56.179 56.400 0.003 0.000 0.905 35 E CB 0.720 30.434 29.700 0.024 0.000 0.984 35 E HN 0.575 nan 8.360 nan 0.000 0.427 36 R N 2.793 123.269 120.500 -0.039 0.000 2.103 36 R HA -0.180 4.158 4.340 -0.002 0.000 0.242 36 R C 1.452 177.712 176.300 -0.067 0.000 1.142 36 R CA 1.917 57.981 56.100 -0.060 0.000 0.960 36 R CB -0.058 30.212 30.300 -0.051 0.000 0.858 36 R HN 0.533 nan 8.270 nan 0.000 0.439 37 E N 0.226 120.400 120.200 -0.044 0.000 2.409 37 E HA -0.161 4.188 4.350 -0.002 0.000 0.198 37 E C 0.337 176.904 176.600 -0.056 0.000 1.024 37 E CA 1.187 57.564 56.400 -0.038 0.000 0.861 37 E CB -0.377 29.321 29.700 -0.004 0.000 0.788 37 E HN 0.625 nan 8.360 nan 0.000 0.521 38 N N 0.448 119.085 118.700 -0.106 0.000 2.236 38 N HA 0.183 4.921 4.740 -0.002 0.000 0.196 38 N C -0.254 175.100 175.510 -0.260 0.000 1.114 38 N CA -0.296 52.643 53.050 -0.184 0.000 0.859 38 N CB 0.420 38.703 38.487 -0.341 0.000 0.982 38 N HN 0.026 nan 8.380 nan 0.000 0.493 39 L N 3.158 124.250 121.223 -0.218 0.000 2.433 39 L HA 0.154 4.493 4.340 -0.002 0.000 0.275 39 L C 0.270 176.980 176.870 -0.266 0.000 1.128 39 L CA 0.306 54.970 54.840 -0.293 0.000 0.875 39 L CB -0.260 41.675 42.059 -0.207 0.000 1.171 39 L HN 0.340 nan 8.230 nan 0.000 0.463 40 H N 2.318 121.286 119.070 -0.170 0.000 2.932 40 H HA 0.442 4.996 4.556 -0.004 0.000 0.307 40 H C -1.208 174.027 175.328 -0.155 0.000 1.391 40 H CA -1.109 54.847 56.048 -0.153 0.000 1.130 40 H CB 1.378 31.098 29.762 -0.070 0.000 1.836 40 H HN 0.302 nan 8.280 nan 0.000 0.522 41 I N 2.107 122.754 120.570 0.128 0.000 2.297 41 I HA 0.119 4.287 4.170 -0.002 0.000 0.291 41 I C 0.142 176.368 176.117 0.181 0.000 1.033 41 I CA -0.280 61.046 61.300 0.045 0.000 1.253 41 I CB 1.405 39.455 38.000 0.084 0.000 1.396 41 I HN 0.440 nan 8.210 nan 0.000 0.476 42 T N 7.388 122.019 114.554 0.128 0.000 2.799 42 T HA 0.221 4.569 4.350 -0.002 0.000 0.296 42 T C 1.374 176.196 174.700 0.204 0.000 0.947 42 T CA -0.089 62.119 62.100 0.181 0.000 1.141 42 T CB 0.757 69.698 68.868 0.122 0.000 0.891 42 T HN 0.433 nan 8.240 nan 0.000 0.533 43 L N 2.326 123.645 121.223 0.159 0.000 2.354 43 L HA 0.365 4.704 4.340 -0.002 0.000 0.212 43 L C 1.049 177.948 176.870 0.049 0.000 1.091 43 L CA 0.532 55.398 54.840 0.043 0.000 0.828 43 L CB 0.077 42.063 42.059 -0.120 0.000 0.973 43 L HN 0.493 nan 8.230 nan 0.000 0.461 44 K N -0.284 120.184 120.400 0.114 0.000 2.583 44 K HA 0.230 4.548 4.320 -0.002 0.000 0.260 44 K C -1.898 174.826 176.600 0.207 0.000 0.931 44 K CA -0.624 55.735 56.287 0.119 0.000 0.849 44 K CB 1.973 34.465 32.500 -0.014 0.000 1.347 44 K HN -0.224 nan 8.250 nan 0.000 0.425 45 F N 5.357 125.366 119.950 0.098 0.000 2.404 45 F HA 0.392 4.917 4.527 -0.003 0.000 0.339 45 F C -0.029 175.834 175.800 0.106 0.000 1.105 45 F CA -0.497 57.582 58.000 0.132 0.000 1.087 45 F CB 0.865 39.922 39.000 0.095 0.000 1.143 45 F HN 0.540 nan 8.300 nan 0.000 0.491 46 L N 4.516 125.298 121.223 -0.735 0.000 2.575 46 L HA 0.402 4.740 4.340 -0.002 0.000 0.228 46 L C 1.207 177.851 176.870 -0.378 0.000 1.075 46 L CA 0.390 54.978 54.840 -0.419 0.000 0.867 46 L CB -0.575 41.277 42.059 -0.344 0.000 1.097 46 L HN 0.990 nan 8.230 nan 0.000 0.485 47 G N 1.073 109.277 108.800 -0.993 0.000 2.632 47 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.224 47 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.224 47 G C -0.446 174.394 174.900 -0.100 0.000 1.341 47 G CA -0.592 44.310 45.100 -0.331 0.000 0.880 47 G HN 0.237 nan 8.290 nan 0.000 0.566 48 E N 0.397 120.612 120.200 0.024 0.000 2.290 48 E HA 0.470 4.819 4.350 -0.002 0.000 0.277 48 E C 0.710 177.338 176.600 0.047 0.000 1.035 48 E CA 0.308 56.729 56.400 0.036 0.000 0.873 48 E CB 0.741 30.469 29.700 0.047 0.000 1.029 48 E HN 0.690 nan 8.360 nan 0.000 0.419 49 I N -0.787 119.813 120.570 0.049 0.000 2.892 49 I HA 0.513 4.681 4.170 -0.002 0.000 0.306 49 I C 0.220 176.364 176.117 0.046 0.000 1.078 49 I CA -1.020 60.327 61.300 0.078 0.000 1.032 49 I CB 2.070 40.150 38.000 0.134 0.000 1.229 49 I HN 0.330 nan 8.210 nan 0.000 0.435 50 T N -0.585 113.995 114.554 0.043 0.000 2.849 50 T HA 0.280 4.629 4.350 -0.002 0.000 0.284 50 T C 0.809 175.525 174.700 0.027 0.000 1.004 50 T CA -0.458 61.657 62.100 0.026 0.000 1.021 50 T CB 1.305 70.183 68.868 0.016 0.000 1.013 50 T HN 0.689 nan 8.240 nan 0.000 0.527 51 E N 0.363 120.574 120.200 0.017 0.000 2.153 51 E HA -0.165 4.184 4.350 -0.002 0.000 0.194 51 E C 1.863 178.474 176.600 0.019 0.000 0.988 51 E CA 1.245 57.654 56.400 0.015 0.000 0.811 51 E CB -0.150 29.556 29.700 0.010 0.000 0.746 51 E HN 0.928 nan 8.360 nan 0.000 0.466 52 E N 1.015 121.227 120.200 0.019 0.000 2.072 52 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 52 E C 2.058 178.677 176.600 0.031 0.000 0.985 52 E CA 0.800 57.212 56.400 0.019 0.000 0.801 52 E CB 0.114 29.823 29.700 0.014 0.000 0.750 52 E HN 0.242 nan 8.360 nan 0.000 0.452 53 Q N -0.023 119.807 119.800 0.049 0.000 2.096 53 Q HA -0.192 4.146 4.340 -0.002 0.000 0.204 53 Q C 2.204 178.242 176.000 0.064 0.000 0.982 53 Q CA 1.465 57.322 55.803 0.090 0.000 0.850 53 Q CB -0.196 28.638 28.738 0.160 0.000 0.901 53 Q HN 0.346 nan 8.270 nan 0.000 0.422 54 A N 0.859 123.705 122.820 0.042 0.000 1.902 54 A HA -0.252 4.066 4.320 -0.002 0.000 0.217 54 A C 1.939 179.531 177.584 0.014 0.000 1.181 54 A CA 1.753 53.800 52.037 0.017 0.000 0.623 54 A CB -0.438 18.569 19.000 0.011 0.000 0.818 54 A HN 0.272 nan 8.150 nan 0.000 0.443 55 E N -0.030 120.181 120.200 0.019 0.000 2.072 55 E HA -0.186 4.162 4.350 -0.002 0.000 0.191 55 E C 1.950 178.552 176.600 0.003 0.000 0.985 55 E CA 1.633 58.044 56.400 0.018 0.000 0.801 55 E CB -0.266 29.444 29.700 0.017 0.000 0.750 55 E HN 0.716 nan 8.360 nan 0.000 0.452 56 E N -0.229 119.973 120.200 0.003 0.000 2.077 56 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 56 E C 2.051 178.626 176.600 -0.042 0.000 0.989 56 E CA 1.444 57.839 56.400 -0.008 0.000 0.800 56 E CB -0.203 29.508 29.700 0.017 0.000 0.746 56 E HN 0.350 nan 8.360 nan 0.000 0.452 57 I N 0.729 121.272 120.570 -0.045 0.000 2.252 57 I HA -0.269 3.899 4.170 -0.002 0.000 0.245 57 I C 2.391 178.402 176.117 -0.176 0.000 1.102 57 I CA 1.150 62.385 61.300 -0.109 0.000 1.385 57 I CB -0.187 37.739 38.000 -0.123 0.000 1.064 57 I HN 0.072 nan 8.210 nan 0.000 0.414 58 K N 0.576 120.913 120.400 -0.105 0.000 2.063 58 K HA -0.175 4.143 4.320 -0.002 0.000 0.208 58 K C 1.882 178.272 176.600 -0.350 0.000 1.048 58 K CA 1.399 57.605 56.287 -0.136 0.000 0.928 58 K CB -0.317 32.296 32.500 0.188 0.000 0.713 58 K HN 0.343 nan 8.250 nan 0.000 0.442 59 N N 1.133 119.731 118.700 -0.169 0.000 2.120 59 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 59 N C 1.914 177.292 175.510 -0.219 0.000 1.024 59 N CA 1.150 54.104 53.050 -0.159 0.000 0.852 59 N CB -0.172 38.271 38.487 -0.072 0.000 1.003 59 N HN 0.200 nan 8.380 nan 0.000 0.424 60 I N 1.030 121.473 120.570 -0.212 0.000 2.252 60 I HA -0.196 3.972 4.170 -0.002 0.000 0.245 60 I C 2.107 178.056 176.117 -0.279 0.000 1.102 60 I CA 0.719 61.905 61.300 -0.191 0.000 1.385 60 I CB -0.157 37.759 38.000 -0.141 0.000 1.064 60 I HN 0.036 nan 8.210 nan 0.000 0.414 61 L N 0.416 121.365 121.223 -0.456 0.000 2.093 61 L HA -0.199 4.139 4.340 -0.002 0.000 0.208 61 L C 2.654 179.142 176.870 -0.636 0.000 1.085 61 L CA 0.995 55.507 54.840 -0.548 0.000 0.755 61 L CB -0.667 40.957 42.059 -0.726 0.000 0.904 61 L HN 0.216 nan 8.230 nan 0.000 0.435 62 K N 0.749 120.605 120.400 -0.906 0.000 2.044 62 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 62 K C 2.035 178.547 176.600 -0.148 0.000 1.049 62 K CA 1.551 57.590 56.287 -0.414 0.000 0.927 62 K CB 0.072 32.444 32.500 -0.213 0.000 0.713 62 K HN 0.195 nan 8.250 nan 0.000 0.443 63 K N 0.507 120.815 120.400 -0.153 0.000 2.103 63 K HA -0.008 4.311 4.320 -0.002 0.000 0.204 63 K C 2.364 178.946 176.600 -0.031 0.000 1.052 63 K CA 0.752 56.998 56.287 -0.069 0.000 0.945 63 K CB -0.347 32.113 32.500 -0.066 0.000 0.722 63 K HN 0.247 nan 8.250 nan 0.000 0.443 64 I N 1.417 121.966 120.570 -0.036 0.000 2.179 64 I HA -0.270 3.898 4.170 -0.002 0.000 0.242 64 I C 2.450 178.670 176.117 0.172 0.000 1.088 64 I CA 1.268 62.607 61.300 0.065 0.000 1.357 64 I CB -0.455 37.553 38.000 0.014 0.000 1.051 64 I HN 0.049 nan 8.210 nan 0.000 0.409 65 A N 1.209 124.089 122.820 0.101 0.000 1.940 65 A HA -0.249 4.069 4.320 -0.002 0.000 0.219 65 A C 2.115 179.797 177.584 0.164 0.000 1.176 65 A CA 2.010 54.145 52.037 0.164 0.000 0.631 65 A CB -0.811 18.282 19.000 0.156 0.000 0.814 65 A HN 0.690 nan 8.150 nan 0.000 0.446 66 E N -0.322 119.933 120.200 0.091 0.000 2.516 66 E HA -0.068 4.280 4.350 -0.002 0.000 0.199 66 E C 1.342 177.942 176.600 -0.001 0.000 1.069 66 E CA 0.758 57.188 56.400 0.050 0.000 0.876 66 E CB -0.107 29.610 29.700 0.028 0.000 0.843 66 E HN 0.568 nan 8.360 nan 0.000 0.530 67 K N -0.037 120.346 120.400 -0.027 0.000 2.361 67 K HA 0.076 4.394 4.320 -0.002 0.000 0.196 67 K C -0.332 175.983 176.600 -0.475 0.000 1.039 67 K CA 0.306 56.441 56.287 -0.253 0.000 1.001 67 K CB 0.284 32.571 32.500 -0.356 0.000 0.795 67 K HN 0.138 nan 8.250 nan 0.000 0.495 68 Y N 1.129 121.429 120.300 0.001 0.000 2.446 68 Y HA 0.291 4.840 4.550 -0.003 0.000 0.338 68 Y C 0.093 176.014 175.900 0.035 0.000 1.055 68 Y CA -0.903 57.203 58.100 0.009 0.000 1.101 68 Y CB 1.339 39.811 38.460 0.021 0.000 1.221 68 Y HN -0.342 nan 8.280 nan 0.000 0.460 69 K N 2.384 122.888 120.400 0.172 0.000 2.130 69 K HA 0.322 4.640 4.320 -0.002 0.000 0.268 69 K C -0.608 176.127 176.600 0.226 0.000 0.983 69 K CA -0.979 55.390 56.287 0.138 0.000 0.893 69 K CB 1.098 33.641 32.500 0.072 0.000 1.066 69 K HN 0.551 nan 8.250 nan 0.000 0.450 70 K N 3.590 124.085 120.400 0.159 0.000 2.485 70 K HA -0.038 4.280 4.320 -0.002 0.000 0.277 70 K C 0.006 176.710 176.600 0.174 0.000 0.990 70 K CA 0.504 56.869 56.287 0.131 0.000 0.994 70 K CB 0.124 32.656 32.500 0.052 0.000 0.906 70 K HN 0.705 nan 8.250 nan 0.000 0.488 71 H N -0.066 118.989 119.070 -0.025 0.000 3.037 71 H HA 0.269 4.825 4.556 -0.000 0.000 0.355 71 H C -1.459 173.800 175.328 -0.115 0.000 1.263 71 H CA -1.082 54.937 56.048 -0.048 0.000 1.129 71 H CB 1.270 31.013 29.762 -0.032 0.000 1.861 71 H HN 0.686 nan 8.280 nan 0.000 0.546 72 E N 1.705 121.845 120.200 -0.099 0.000 2.216 72 E HA 0.484 4.833 4.350 -0.002 0.000 0.279 72 E C -0.625 175.858 176.600 -0.196 0.000 0.997 72 E CA -0.914 55.368 56.400 -0.197 0.000 0.817 72 E CB 1.456 31.106 29.700 -0.082 0.000 1.096 72 E HN 0.532 nan 8.360 nan 0.000 0.393 73 V N 1.080 120.765 119.914 -0.381 0.000 3.001 73 V HA 0.623 4.742 4.120 -0.002 0.000 0.314 73 V C -0.864 175.131 176.094 -0.165 0.000 1.099 73 V CA -1.079 61.067 62.300 -0.257 0.000 0.989 73 V CB 1.765 33.392 31.823 -0.327 0.000 1.040 73 V HN 0.705 nan 8.190 nan 0.000 0.434 74 K N 1.687 122.074 120.400 -0.022 0.000 2.221 74 K HA 0.727 5.045 4.320 -0.002 0.000 0.258 74 K C -1.423 175.263 176.600 0.144 0.000 0.944 74 K CA -0.706 55.621 56.287 0.066 0.000 0.823 74 K CB 2.184 34.717 32.500 0.055 0.000 1.113 74 K HN 0.703 nan 8.250 nan 0.000 0.431 75 V N 4.693 124.747 119.914 0.235 0.000 2.385 75 V HA 0.267 4.385 4.120 -0.002 0.000 0.269 75 V C -0.253 176.051 176.094 0.350 0.000 1.043 75 V CA -0.258 62.216 62.300 0.290 0.000 0.906 75 V CB 0.640 32.642 31.823 0.299 0.000 0.995 75 V HN 0.748 nan 8.190 nan 0.000 0.467 76 K N 4.040 124.621 120.400 0.302 0.000 2.513 76 K HA 0.677 4.996 4.320 -0.002 0.000 0.251 76 K C -0.288 176.469 176.600 0.262 0.000 0.939 76 K CA 0.177 56.603 56.287 0.231 0.000 0.793 76 K CB 1.997 34.561 32.500 0.106 0.000 1.241 76 K HN 1.110 nan 8.250 nan 0.000 0.431 77 G N 3.390 112.346 108.800 0.260 0.000 2.879 77 G HA2 -0.080 3.878 3.960 -0.002 0.000 0.686 77 G HA3 -0.080 3.878 3.960 -0.002 0.000 0.686 77 G C -1.075 174.066 174.900 0.402 0.000 1.115 77 G CA -0.739 44.513 45.100 0.254 0.000 0.770 77 G HN 0.396 nan 8.290 nan 0.000 0.601 78 I N 1.971 122.741 120.570 0.332 0.000 2.353 78 I HA 0.635 4.804 4.170 -0.002 0.000 0.293 78 I C 1.235 177.463 176.117 0.186 0.000 0.992 78 I CA 0.238 61.701 61.300 0.271 0.000 1.268 78 I CB 0.859 39.010 38.000 0.251 0.000 1.387 78 I HN 0.897 nan 8.210 nan 0.000 0.478 79 G N 5.208 114.122 108.800 0.189 0.000 2.473 79 G HA2 0.707 4.665 3.960 -0.002 0.000 0.321 79 G HA3 0.707 4.665 3.960 -0.002 0.000 0.321 79 G C -0.831 174.066 174.900 -0.005 0.000 1.200 79 G CA -0.471 44.705 45.100 0.126 0.000 0.963 79 G HN 0.493 nan 8.290 nan 0.000 0.483 80 V N -1.516 118.335 119.914 -0.104 0.000 2.864 80 V HA 0.891 5.010 4.120 -0.002 0.000 0.314 80 V C -1.163 174.726 176.094 -0.343 0.000 1.073 80 V CA -1.274 60.883 62.300 -0.238 0.000 0.956 80 V CB 1.698 33.432 31.823 -0.149 0.000 1.023 80 V HN 0.720 nan 8.190 nan 0.000 0.435 81 F N 3.840 123.376 119.950 -0.690 0.000 2.578 81 F HA 0.771 5.297 4.527 -0.002 0.000 0.311 81 F C -2.414 173.179 175.800 -0.345 0.000 1.094 81 F CA -2.155 55.453 58.000 -0.652 0.000 0.923 81 F CB 3.144 41.372 39.000 -1.286 0.000 1.230 81 F HN 0.403 nan 8.300 nan 0.000 0.450 82 P HA 0.067 nan 4.420 nan 0.000 0.236 82 P C -1.133 175.854 177.300 -0.522 0.000 1.177 82 P CA 0.886 63.305 63.100 -1.135 0.000 0.773 82 P CB 0.189 31.372 31.700 -0.861 0.000 0.878 83 N N -3.076 115.458 118.700 -0.276 0.000 2.815 83 N HA 0.155 4.894 4.740 -0.002 0.000 0.253 83 N C -2.570 172.884 175.510 -0.093 0.000 1.202 83 N CA -1.442 51.515 53.050 -0.154 0.000 0.925 83 N CB 0.665 39.076 38.487 -0.127 0.000 1.622 83 N HN -0.412 nan 8.380 nan 0.000 0.497 84 P HA -0.140 nan 4.420 nan 0.000 0.213 84 P C -0.776 176.501 177.300 -0.038 0.000 1.176 84 P CA 1.503 64.573 63.100 -0.051 0.000 0.919 84 P CB -0.184 31.496 31.700 -0.033 0.000 0.791 85 N N -1.515 117.174 118.700 -0.018 0.000 2.441 85 N HA 0.060 4.799 4.740 -0.002 0.000 0.251 85 N C -0.624 174.918 175.510 0.054 0.000 1.242 85 N CA -0.298 52.757 53.050 0.007 0.000 0.898 85 N CB -0.472 38.023 38.487 0.013 0.000 1.100 85 N HN 0.058 nan 8.380 nan 0.000 0.443 86 Y N 0.264 120.516 120.300 -0.081 0.000 2.846 86 Y HA -0.226 4.322 4.550 -0.002 0.000 0.116 86 Y C -1.021 174.802 175.900 -0.128 0.000 1.850 86 Y CA 0.023 58.064 58.100 -0.098 0.000 1.087 86 Y CB -0.777 37.618 38.460 -0.109 0.000 1.717 86 Y HN 0.450 nan 8.280 nan 0.000 0.317 87 I N 6.237 126.628 120.570 -0.298 0.000 2.312 87 I HA 0.309 4.478 4.170 -0.002 0.000 0.290 87 I C 1.051 176.996 176.117 -0.287 0.000 1.008 87 I CA -0.192 60.964 61.300 -0.240 0.000 1.226 87 I CB 1.569 39.454 38.000 -0.192 0.000 1.371 87 I HN 0.581 nan 8.210 nan 0.000 0.468 88 R N 5.236 125.622 120.500 -0.191 0.000 2.221 88 R HA 0.281 4.620 4.340 -0.002 0.000 0.195 88 R C -0.291 175.941 176.300 -0.114 0.000 0.956 88 R CA 0.393 56.417 56.100 -0.127 0.000 1.064 88 R CB 0.885 31.191 30.300 0.010 0.000 1.049 88 R HN 0.550 nan 8.270 nan 0.000 0.534 89 V N -1.056 118.759 119.914 -0.164 0.000 2.932 89 V HA 0.533 4.651 4.120 -0.002 0.000 0.307 89 V C -0.748 175.152 176.094 -0.324 0.000 1.147 89 V CA -1.112 61.068 62.300 -0.200 0.000 0.951 89 V CB 2.190 33.907 31.823 -0.178 0.000 1.031 89 V HN -0.038 nan 8.190 nan 0.000 0.426 90 I N 3.964 124.433 120.570 -0.169 0.000 2.378 90 I HA 0.596 4.764 4.170 -0.002 0.000 0.291 90 I C -0.836 175.364 176.117 0.138 0.000 0.992 90 I CA -0.115 61.136 61.300 -0.082 0.000 1.154 90 I CB 1.693 39.685 38.000 -0.014 0.000 1.315 90 I HN 0.593 nan 8.210 nan 0.000 0.448 91 W N 3.961 125.267 121.300 0.010 0.000 2.929 91 W HA 0.772 5.430 4.660 -0.002 0.000 0.345 91 W C -0.392 176.139 176.519 0.020 0.000 1.151 91 W CA -1.463 55.891 57.345 0.016 0.000 1.111 91 W CB 1.648 31.107 29.460 -0.000 0.000 1.449 91 W HN 0.342 nan 8.180 nan 0.000 0.572 92 A N 0.726 123.695 122.820 0.249 0.000 2.342 92 A HA 0.797 5.116 4.320 -0.002 0.000 0.323 92 A C -0.000 177.698 177.584 0.190 0.000 1.125 92 A CA -0.348 51.778 52.037 0.149 0.000 0.785 92 A CB 0.864 19.813 19.000 -0.085 0.000 1.221 92 A HN 0.645 nan 8.150 nan 0.000 0.463 93 G N 0.422 109.358 108.800 0.227 0.000 2.528 93 G HA2 0.545 4.503 3.960 -0.002 0.000 0.289 93 G HA3 0.545 4.503 3.960 -0.002 0.000 0.289 93 G C -0.464 174.532 174.900 0.161 0.000 1.192 93 G CA -0.440 44.769 45.100 0.182 0.000 0.921 93 G HN 0.519 nan 8.290 nan 0.000 0.512 94 I N 0.348 120.992 120.570 0.123 0.000 2.406 94 I HA 0.327 4.495 4.170 -0.002 0.000 0.290 94 I C -0.371 175.806 176.117 0.099 0.000 0.999 94 I CA -1.023 60.350 61.300 0.122 0.000 1.124 94 I CB 1.524 39.591 38.000 0.112 0.000 1.289 94 I HN 0.417 nan 8.210 nan 0.000 0.441 95 E N 6.030 126.284 120.200 0.091 0.000 2.249 95 E HA 0.266 4.614 4.350 -0.002 0.000 0.280 95 E C 0.298 176.932 176.600 0.058 0.000 1.016 95 E CA 0.017 56.459 56.400 0.070 0.000 0.830 95 E CB 0.475 30.213 29.700 0.063 0.000 1.081 95 E HN 0.611 nan 8.360 nan 0.000 0.395 96 N N 3.095 121.829 118.700 0.057 0.000 2.708 96 N HA -0.212 4.526 4.740 -0.002 0.000 0.255 96 N C -0.722 174.838 175.510 0.083 0.000 1.046 96 N CA 0.708 53.794 53.050 0.060 0.000 0.715 96 N CB -0.931 37.588 38.487 0.054 0.000 0.895 96 N HN 0.474 nan 8.380 nan 0.000 0.545 97 D N -0.468 119.986 120.400 0.091 0.000 2.325 97 D HA 0.037 4.676 4.640 -0.002 0.000 0.225 97 D C 0.795 177.172 176.300 0.129 0.000 1.096 97 D CA 0.132 54.208 54.000 0.126 0.000 0.844 97 D CB 0.298 41.175 40.800 0.129 0.000 0.925 97 D HN 0.520 nan 8.370 nan 0.000 0.513 98 E N 0.344 120.592 120.200 0.079 0.000 2.106 98 E HA -0.009 4.340 4.350 -0.002 0.000 0.192 98 E C 1.805 178.424 176.600 0.031 0.000 0.984 98 E CA 0.579 57.016 56.400 0.061 0.000 0.806 98 E CB -0.167 29.553 29.700 0.034 0.000 0.750 98 E HN 0.330 nan 8.360 nan 0.000 0.458 99 I N 0.318 120.871 120.570 -0.028 0.000 2.252 99 I HA -0.200 3.968 4.170 -0.002 0.000 0.245 99 I C 2.047 178.116 176.117 -0.080 0.000 1.102 99 I CA 0.816 62.064 61.300 -0.087 0.000 1.385 99 I CB -0.217 37.571 38.000 -0.354 0.000 1.064 99 I HN 0.068 nan 8.210 nan 0.000 0.414 100 I N 0.181 120.781 120.570 0.049 0.000 2.194 100 I HA -0.357 3.811 4.170 -0.002 0.000 0.246 100 I C 2.701 178.751 176.117 -0.113 0.000 1.093 100 I CA 1.524 62.831 61.300 0.012 0.000 1.355 100 I CB -0.445 37.661 38.000 0.176 0.000 1.046 100 I HN 0.194 nan 8.210 nan 0.000 0.413 101 R N 0.263 120.795 120.500 0.053 0.000 2.075 101 R HA -0.068 4.270 4.340 -0.002 0.000 0.232 101 R C 1.137 177.366 176.300 -0.119 0.000 1.126 101 R CA 0.625 56.761 56.100 0.061 0.000 0.963 101 R CB -0.137 30.302 30.300 0.232 0.000 0.858 101 R HN 0.295 nan 8.270 nan 0.000 0.435 105 R N 0.643 120.992 120.500 -0.252 0.000 2.092 105 R HA -0.049 4.290 4.340 -0.002 0.000 0.231 105 R C 2.011 178.268 176.300 -0.073 0.000 1.119 105 R CA 1.566 57.602 56.100 -0.106 0.000 0.970 105 R CB -0.132 30.143 30.300 -0.042 0.000 0.864 105 R HN 0.732 nan 8.270 nan 0.000 0.440 106 E N 1.076 121.231 120.200 -0.074 0.000 2.072 106 E HA -0.164 4.185 4.350 -0.002 0.000 0.191 106 E C 1.866 178.434 176.600 -0.053 0.000 0.985 106 E CA 0.947 57.335 56.400 -0.021 0.000 0.801 106 E CB 0.019 29.753 29.700 0.058 0.000 0.750 106 E HN 0.255 nan 8.360 nan 0.000 0.452 107 I N 1.334 121.839 120.570 -0.109 0.000 2.163 107 I HA -0.289 3.879 4.170 -0.002 0.000 0.243 107 I C 2.396 178.458 176.117 -0.092 0.000 1.085 107 I CA 1.356 62.585 61.300 -0.119 0.000 1.347 107 I CB -0.319 37.581 38.000 -0.166 0.000 1.044 107 I HN 0.164 nan 8.210 nan 0.000 0.408 108 E N 0.684 120.836 120.200 -0.080 0.000 2.110 108 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 108 E C 1.707 178.307 176.600 -0.001 0.000 0.988 108 E CA 1.399 57.780 56.400 -0.032 0.000 0.804 108 E CB -0.225 29.470 29.700 -0.009 0.000 0.745 108 E HN 0.531 nan 8.360 nan 0.000 0.458 109 D N 0.683 121.079 120.400 -0.006 0.000 2.117 109 D HA -0.126 4.512 4.640 -0.002 0.000 0.198 109 D C 1.873 178.180 176.300 0.012 0.000 0.982 109 D CA 0.815 54.822 54.000 0.011 0.000 0.828 109 D CB -0.085 40.721 40.800 0.010 0.000 0.967 109 D HN 0.120 nan 8.370 nan 0.000 0.464 110 E N 0.429 120.627 120.200 -0.004 0.000 2.072 110 E HA -0.021 4.327 4.350 -0.002 0.000 0.190 110 E C 2.431 179.040 176.600 0.015 0.000 0.982 110 E CA 0.217 56.614 56.400 -0.005 0.000 0.803 110 E CB -0.142 29.540 29.700 -0.029 0.000 0.755 110 E HN 0.348 nan 8.360 nan 0.000 0.453 111 L N 0.419 121.646 121.223 0.007 0.000 2.291 111 L HA -0.016 4.323 4.340 -0.002 0.000 0.214 111 L C 2.452 179.438 176.870 0.194 0.000 1.120 111 L CA 0.631 55.512 54.840 0.067 0.000 0.799 111 L CB -0.621 41.374 42.059 -0.106 0.000 0.925 111 L HN 0.030 nan 8.230 nan 0.000 0.446 112 A N 0.629 123.520 122.820 0.118 0.000 1.948 112 A HA -0.257 4.062 4.320 -0.002 0.000 0.220 112 A C 2.160 179.795 177.584 0.086 0.000 1.177 112 A CA 1.760 53.862 52.037 0.108 0.000 0.636 112 A CB -0.335 18.706 19.000 0.067 0.000 0.815 112 A HN 0.203 nan 8.150 nan 0.000 0.449 113 K N -0.310 120.132 120.400 0.070 0.000 2.360 113 K HA 0.058 4.377 4.320 -0.002 0.000 0.201 113 K C 1.232 177.865 176.600 0.055 0.000 1.046 113 K CA 0.790 57.106 56.287 0.048 0.000 0.945 113 K CB -0.292 32.228 32.500 0.033 0.000 0.750 113 K HN 0.573 nan 8.250 nan 0.000 0.464 114 L N -1.704 119.584 121.223 0.108 0.000 2.640 114 L HA 0.253 4.591 4.340 -0.002 0.000 0.230 114 L C 0.860 177.711 176.870 -0.032 0.000 1.123 114 L CA 0.372 55.270 54.840 0.097 0.000 0.900 114 L CB 0.222 42.430 42.059 0.249 0.000 1.146 114 L HN 0.383 nan 8.230 nan 0.000 0.484 115 G N -0.069 108.720 108.800 -0.018 0.000 2.179 115 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.220 115 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.220 115 G C 0.019 174.827 174.900 -0.154 0.000 0.990 115 G CA -0.597 44.430 45.100 -0.122 0.000 0.646 115 G HN 0.140 nan 8.290 nan 0.000 0.517 116 F N 2.231 122.183 119.950 0.003 0.000 2.412 116 F HA 0.475 5.001 4.527 -0.001 0.000 0.348 116 F C 1.275 177.088 175.800 0.021 0.000 1.102 116 F CA -0.312 57.693 58.000 0.009 0.000 1.196 116 F CB 0.862 39.861 39.000 -0.001 0.000 1.144 116 F HN -0.134 nan 8.300 nan 0.000 0.541 117 K N 3.515 124.034 120.400 0.197 0.000 2.401 117 K HA 0.115 4.433 4.320 -0.002 0.000 0.278 117 K C -0.312 176.374 176.600 0.143 0.000 1.018 117 K CA -0.368 56.001 56.287 0.137 0.000 0.981 117 K CB 0.550 33.121 32.500 0.119 0.000 0.933 117 K HN 0.525 nan 8.250 nan 0.000 0.477 118 K N 2.708 123.173 120.400 0.107 0.000 2.379 118 K HA 0.003 4.321 4.320 -0.002 0.000 0.284 118 K C 0.514 177.175 176.600 0.102 0.000 1.044 118 K CA 0.090 56.433 56.287 0.094 0.000 0.974 118 K CB 0.787 33.330 32.500 0.073 0.000 0.962 118 K HN 0.558 nan 8.250 nan 0.000 0.474 119 E N 1.734 122.003 120.200 0.114 0.000 2.415 119 E HA 0.028 4.376 4.350 -0.002 0.000 0.197 119 E C 0.765 177.439 176.600 0.124 0.000 1.007 119 E CA 0.106 56.580 56.400 0.124 0.000 0.890 119 E CB 0.380 30.167 29.700 0.146 0.000 0.891 119 E HN 0.917 nan 8.360 nan 0.000 0.496 120 G N 1.991 110.865 108.800 0.124 0.000 2.806 120 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.236 120 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.236 120 G C -0.175 174.820 174.900 0.159 0.000 1.387 120 G CA -0.099 45.077 45.100 0.128 0.000 0.884 120 G HN 0.410 nan 8.290 nan 0.000 0.560 121 N N -1.931 116.858 118.700 0.149 0.000 2.707 121 N HA -0.188 4.551 4.740 -0.002 0.000 0.253 121 N C 0.270 175.879 175.510 0.166 0.000 0.998 121 N CA 1.250 54.387 53.050 0.145 0.000 0.751 121 N CB -0.927 37.635 38.487 0.125 0.000 0.920 121 N HN 1.152 nan 8.380 nan 0.000 0.539 122 F N 0.445 120.432 119.950 0.062 0.000 2.518 122 F HA 0.364 4.889 4.527 -0.003 0.000 0.359 122 F C 0.188 176.024 175.800 0.060 0.000 1.118 122 F CA -0.327 57.703 58.000 0.051 0.000 1.287 122 F CB 0.637 39.654 39.000 0.029 0.000 1.132 122 F HN -0.119 nan 8.300 nan 0.000 0.587 123 V N 6.162 125.498 119.914 -0.962 0.000 2.524 123 V HA 0.519 4.637 4.120 -0.002 0.000 0.297 123 V C -0.238 175.236 176.094 -1.032 0.000 1.035 123 V CA -0.903 60.924 62.300 -0.788 0.000 0.867 123 V CB 1.195 32.861 31.823 -0.262 0.000 1.004 123 V HN 1.099 nan 8.190 nan 0.000 0.426 124 A N 5.925 128.203 122.820 -0.904 0.000 2.484 124 A HA 0.584 4.903 4.320 -0.002 0.000 0.268 124 A C 0.157 177.598 177.584 -0.238 0.000 1.114 124 A CA 0.224 51.991 52.037 -0.450 0.000 0.780 124 A CB -0.364 18.642 19.000 0.011 0.000 1.061 124 A HN 1.119 nan 8.150 nan 0.000 0.505 125 H N 0.180 118.997 119.070 -0.421 0.000 3.017 125 H HA 0.628 5.183 4.556 -0.002 0.000 0.346 125 H C -1.871 173.221 175.328 -0.392 0.000 1.286 125 H CA -1.271 54.512 56.048 -0.442 0.000 1.120 125 H CB 1.043 30.257 29.762 -0.912 0.000 1.860 125 H HN 0.376 nan 8.280 nan 0.000 0.542 126 I N 1.789 122.216 120.570 -0.238 0.000 2.389 126 I HA 0.157 4.326 4.170 -0.002 0.000 0.288 126 I C 0.067 176.101 176.117 -0.138 0.000 0.999 126 I CA -0.473 60.671 61.300 -0.261 0.000 1.129 126 I CB 1.933 39.829 38.000 -0.173 0.000 1.288 126 I HN 0.494 nan 8.210 nan 0.000 0.444 127 T N 6.846 121.304 114.554 -0.159 0.000 2.870 127 T HA 0.258 4.607 4.350 -0.002 0.000 0.300 127 T C 1.285 176.027 174.700 0.069 0.000 0.989 127 T CA -0.008 62.172 62.100 0.133 0.000 1.139 127 T CB 0.857 69.795 68.868 0.117 0.000 0.920 127 T HN 0.436 nan 8.240 nan 0.000 0.537 128 L N 2.037 123.357 121.223 0.162 0.000 2.425 128 L HA 0.406 4.744 4.340 -0.002 0.000 0.215 128 L C 1.303 178.273 176.870 0.166 0.000 1.065 128 L CA -0.013 54.894 54.840 0.112 0.000 0.842 128 L CB 0.095 42.222 42.059 0.113 0.000 1.033 128 L HN 0.783 nan 8.230 nan 0.000 0.474 129 G N -0.179 108.671 108.800 0.083 0.000 2.466 129 G HA2 0.524 4.482 3.960 -0.002 0.000 0.291 129 G HA3 0.524 4.482 3.960 -0.002 0.000 0.291 129 G C -1.803 173.027 174.900 -0.117 0.000 1.460 129 G CA -0.780 44.274 45.100 -0.078 0.000 0.791 129 G HN -0.155 nan 8.290 nan 0.000 0.505 130 R N -0.492 119.905 120.500 -0.171 0.000 2.445 130 R HA 0.615 4.954 4.340 -0.002 0.000 0.308 130 R C -0.254 175.921 176.300 -0.208 0.000 0.961 130 R CA -0.678 55.340 56.100 -0.136 0.000 0.862 130 R CB 1.997 32.253 30.300 -0.074 0.000 1.144 130 R HN 0.366 nan 8.270 nan 0.000 0.447 131 V N 4.583 124.381 119.914 -0.195 0.000 2.408 131 V HA 0.101 4.220 4.120 -0.002 0.000 0.267 131 V C 1.089 177.089 176.094 -0.156 0.000 1.047 131 V CA -0.149 62.016 62.300 -0.224 0.000 0.937 131 V CB 1.066 32.753 31.823 -0.227 0.000 0.999 131 V HN 0.720 nan 8.190 nan 0.000 0.472 132 K N 4.257 124.570 120.400 -0.145 0.000 2.031 132 K HA 0.127 4.446 4.320 -0.002 0.000 0.205 132 K C 0.211 176.877 176.600 0.110 0.000 1.049 132 K CA 1.380 57.660 56.287 -0.012 0.000 0.939 132 K CB 0.195 32.715 32.500 0.033 0.000 0.717 132 K HN 0.718 nan 8.250 nan 0.000 0.438 133 F N -2.883 116.992 119.950 -0.126 0.000 2.725 133 F HA 0.368 4.894 4.527 -0.001 0.000 0.309 133 F C -1.287 174.438 175.800 -0.126 0.000 1.132 133 F CA -1.577 56.345 58.000 -0.130 0.000 0.957 133 F CB 0.864 39.807 39.000 -0.094 0.000 1.286 133 F HN -0.430 nan 8.300 nan 0.000 0.440 134 V N 3.374 123.228 119.914 -0.099 0.000 2.498 134 V HA 0.304 4.422 4.120 -0.002 0.000 0.279 134 V C 0.489 176.559 176.094 -0.039 0.000 1.048 134 V CA -0.366 61.837 62.300 -0.161 0.000 0.967 134 V CB 1.275 33.033 31.823 -0.107 0.000 0.988 134 V HN 0.915 nan 8.190 nan 0.000 0.473 135 K N 1.886 122.202 120.400 -0.140 0.000 2.190 135 K HA 0.109 4.427 4.320 -0.002 0.000 0.202 135 K C 0.193 176.792 176.600 -0.002 0.000 1.045 135 K CA 0.422 56.704 56.287 -0.008 0.000 0.976 135 K CB 0.288 32.754 32.500 -0.058 0.000 0.849 135 K HN 0.644 nan 8.250 nan 0.000 0.468 136 D N 1.155 121.529 120.400 -0.043 0.000 2.408 136 D HA 0.108 4.747 4.640 -0.002 0.000 0.261 136 D C 0.320 176.595 176.300 -0.042 0.000 1.190 136 D CA -0.143 53.838 54.000 -0.032 0.000 0.910 136 D CB 1.077 41.856 40.800 -0.035 0.000 1.097 136 D HN -0.106 nan 8.370 nan 0.000 0.522 137 K N 2.481 122.861 120.400 -0.032 0.000 2.009 137 K HA -0.169 4.150 4.320 -0.002 0.000 0.210 137 K C 1.771 178.351 176.600 -0.034 0.000 1.049 137 K CA 0.886 57.150 56.287 -0.039 0.000 0.929 137 K CB 0.060 32.543 32.500 -0.028 0.000 0.714 137 K HN 0.339 nan 8.250 nan 0.000 0.440 138 L N 0.827 122.036 121.223 -0.023 0.000 2.012 138 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 138 L C 2.174 179.031 176.870 -0.022 0.000 1.073 138 L CA 2.401 57.230 54.840 -0.018 0.000 0.748 138 L CB -1.106 40.946 42.059 -0.012 0.000 0.891 138 L HN 0.337 nan 8.230 nan 0.000 0.431 139 G N -0.750 108.033 108.800 -0.028 0.000 2.418 139 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.217 139 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.217 139 G C 1.666 176.538 174.900 -0.046 0.000 1.158 139 G CA 0.882 45.962 45.100 -0.034 0.000 0.771 139 G HN 0.416 nan 8.290 nan 0.000 0.545 140 L N 1.308 122.498 121.223 -0.056 0.000 2.005 140 L HA -0.003 4.336 4.340 -0.002 0.000 0.207 140 L C 2.276 179.120 176.870 -0.042 0.000 1.072 140 L CA 1.568 56.369 54.840 -0.064 0.000 0.744 140 L CB -1.001 41.009 42.059 -0.081 0.000 0.895 140 L HN 0.395 nan 8.230 nan 0.000 0.433 144 L N 3.169 124.422 121.223 0.050 0.000 2.093 144 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 144 L C 2.155 179.070 176.870 0.075 0.000 1.085 144 L CA 2.166 57.047 54.840 0.070 0.000 0.755 144 L CB -0.707 41.372 42.059 0.033 0.000 0.904 144 L HN 0.306 nan 8.230 nan 0.000 0.435 145 K N -0.519 119.913 120.400 0.053 0.000 2.057 145 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 145 K C 1.627 178.260 176.600 0.056 0.000 1.050 145 K CA 1.304 57.619 56.287 0.047 0.000 0.935 145 K CB -0.503 32.016 32.500 0.031 0.000 0.715 145 K HN 0.248 nan 8.250 nan 0.000 0.439 146 E N 0.904 121.147 120.200 0.072 0.000 2.267 146 E HA -0.131 4.218 4.350 -0.002 0.000 0.197 146 E C 1.697 178.337 176.600 0.067 0.000 0.998 146 E CA 0.990 57.432 56.400 0.071 0.000 0.830 146 E CB -0.076 29.687 29.700 0.105 0.000 0.751 146 E HN 0.466 nan 8.360 nan 0.000 0.491 147 L N -0.142 121.144 121.223 0.105 0.000 2.640 147 L HA 0.207 4.546 4.340 -0.002 0.000 0.230 147 L C 2.208 179.138 176.870 0.100 0.000 1.123 147 L CA -0.109 54.803 54.840 0.119 0.000 0.900 147 L CB 0.010 42.221 42.059 0.253 0.000 1.146 147 L HN 0.002 nan 8.230 nan 0.000 0.484 148 A N 0.622 123.488 122.820 0.076 0.000 1.940 148 A HA -0.155 4.163 4.320 -0.002 0.000 0.219 148 A C 1.593 179.215 177.584 0.064 0.000 1.176 148 A CA 1.585 53.669 52.037 0.078 0.000 0.631 148 A CB -0.212 18.821 19.000 0.055 0.000 0.814 148 A HN 0.457 nan 8.150 nan 0.000 0.446 149 N N -0.348 118.361 118.700 0.016 0.000 2.291 149 N HA 0.116 4.855 4.740 -0.002 0.000 0.244 149 N C -0.488 174.972 175.510 -0.083 0.000 1.216 149 N CA -0.111 52.937 53.050 -0.004 0.000 0.879 149 N CB 0.551 39.037 38.487 -0.002 0.000 1.167 149 N HN 0.480 nan 8.380 nan 0.000 0.515 150 E N 1.555 121.649 120.200 -0.176 0.000 2.415 150 E HA -0.057 4.292 4.350 -0.002 0.000 0.263 150 E C -0.502 175.757 176.600 -0.568 0.000 0.995 150 E CA 0.064 56.201 56.400 -0.438 0.000 0.915 150 E CB 0.412 29.680 29.700 -0.720 0.000 0.951 150 E HN -0.014 nan 8.360 nan 0.000 0.449 151 D N 4.282 124.441 120.400 -0.403 0.000 2.374 151 D HA 0.034 4.672 4.640 -0.002 0.000 0.240 151 D C -0.163 175.956 176.300 -0.302 0.000 1.229 151 D CA -0.077 53.777 54.000 -0.244 0.000 0.895 151 D CB 0.021 40.755 40.800 -0.109 0.000 1.046 151 D HN 0.416 nan 8.370 nan 0.000 0.498 152 F N 2.134 122.108 119.950 0.040 0.000 2.664 152 F HA 0.322 4.847 4.527 -0.004 0.000 0.296 152 F C 1.748 177.572 175.800 0.039 0.000 1.125 152 F CA 0.720 58.741 58.000 0.035 0.000 1.444 152 F CB 0.282 39.308 39.000 0.044 0.000 1.114 152 F HN 0.522 nan 8.300 nan 0.000 0.576 153 G N -0.925 107.998 108.800 0.205 0.000 2.369 153 G HA2 0.315 4.274 3.960 -0.002 0.000 0.295 153 G HA3 0.315 4.274 3.960 -0.002 0.000 0.295 153 G C -1.341 173.664 174.900 0.176 0.000 1.298 153 G CA -0.847 44.346 45.100 0.156 0.000 0.940 153 G HN -0.034 nan 8.290 nan 0.000 0.536 154 S N -1.072 114.725 115.700 0.162 0.000 2.595 154 S HA 0.941 5.409 4.470 -0.002 0.000 0.281 154 S C -1.076 173.669 174.600 0.241 0.000 1.117 154 S CA -0.258 58.036 58.200 0.156 0.000 0.873 154 S CB 1.799 65.034 63.200 0.058 0.000 1.108 154 S HN 1.704 nan 8.310 nan 0.000 0.477 155 F N -1.219 118.731 119.950 0.001 0.000 2.668 155 F HA 0.795 5.321 4.527 -0.003 0.000 0.309 155 F C -1.590 174.183 175.800 -0.045 0.000 1.117 155 F CA -1.238 56.751 58.000 -0.017 0.000 0.951 155 F CB 0.438 39.427 39.000 -0.019 0.000 1.323 155 F HN 0.272 nan 8.300 nan 0.000 0.451 156 V N 2.847 122.750 119.914 -0.019 0.000 2.406 156 V HA 0.288 4.407 4.120 -0.002 0.000 0.272 156 V C -0.045 175.955 176.094 -0.157 0.000 1.043 156 V CA -0.901 61.297 62.300 -0.171 0.000 0.915 156 V CB 1.174 32.975 31.823 -0.037 0.000 0.988 156 V HN 0.715 nan 8.190 nan 0.000 0.466 157 V N 4.881 124.529 119.914 -0.443 0.000 2.400 157 V HA 0.004 4.123 4.120 -0.002 0.000 0.263 157 V C 1.043 177.083 176.094 -0.091 0.000 1.026 157 V CA 0.490 62.631 62.300 -0.265 0.000 1.077 157 V CB 0.346 31.825 31.823 -0.574 0.000 1.054 157 V HN 1.005 nan 8.190 nan 0.000 0.477 158 D N 3.268 123.687 120.400 0.030 0.000 2.262 158 D HA 0.377 5.016 4.640 -0.002 0.000 0.212 158 D C 0.652 176.978 176.300 0.043 0.000 0.964 158 D CA 1.167 55.189 54.000 0.036 0.000 0.875 158 D CB 0.529 41.359 40.800 0.050 0.000 0.996 158 D HN 0.719 nan 8.370 nan 0.000 0.497 159 A N -0.394 122.456 122.820 0.049 0.000 2.601 159 A HA 0.554 4.873 4.320 -0.002 0.000 0.291 159 A C -1.333 176.282 177.584 0.052 0.000 1.075 159 A CA -0.817 51.251 52.037 0.052 0.000 0.671 159 A CB 0.527 19.536 19.000 0.014 0.000 1.277 159 A HN 0.187 nan 8.150 nan 0.000 0.417 160 I N -1.604 119.014 120.570 0.079 0.000 2.525 160 I HA 0.844 5.012 4.170 -0.002 0.000 0.301 160 I C -0.471 175.696 176.117 0.084 0.000 0.992 160 I CA -0.424 60.915 61.300 0.064 0.000 1.162 160 I CB 1.838 39.868 38.000 0.051 0.000 1.332 160 I HN 0.668 nan 8.210 nan 0.000 0.458 161 E N 4.225 124.426 120.200 0.001 0.000 2.312 161 E HA 0.522 4.870 4.350 -0.002 0.000 0.267 161 E C -1.609 174.924 176.600 -0.111 0.000 0.894 161 E CA -1.016 55.343 56.400 -0.068 0.000 0.773 161 E CB 3.276 32.892 29.700 -0.140 0.000 1.241 161 E HN 0.520 nan 8.360 nan 0.000 0.432 162 L N 2.278 123.436 121.223 -0.109 0.000 2.287 162 L HA 0.425 4.764 4.340 -0.002 0.000 0.287 162 L C -1.034 175.654 176.870 -0.303 0.000 1.022 162 L CA 0.085 54.819 54.840 -0.178 0.000 0.814 162 L CB 0.453 42.500 42.059 -0.020 0.000 1.217 162 L HN 0.415 nan 8.230 nan 0.000 0.420 163 K N 4.167 124.227 120.400 -0.566 0.000 2.395 163 K HA 0.680 4.999 4.320 -0.002 0.000 0.245 163 K C -1.352 174.933 176.600 -0.525 0.000 1.017 163 K CA -1.111 54.804 56.287 -0.620 0.000 0.852 163 K CB 2.606 34.439 32.500 -1.112 0.000 1.311 163 K HN 0.611 nan 8.250 nan 0.000 0.452 164 K N -0.946 119.336 120.400 -0.196 0.000 2.532 164 K HA 0.461 4.779 4.320 -0.002 0.000 0.265 164 K C -1.324 175.383 176.600 0.178 0.000 0.948 164 K CA -0.790 55.522 56.287 0.041 0.000 0.842 164 K CB 1.951 34.449 32.500 -0.004 0.000 1.392 164 K HN 0.592 nan 8.250 nan 0.000 0.436 165 S N 0.595 116.393 115.700 0.163 0.000 2.500 165 S HA 0.578 5.047 4.470 -0.002 0.000 0.301 165 S C -0.827 173.704 174.600 -0.115 0.000 1.092 165 S CA -0.637 57.450 58.200 -0.189 0.000 1.030 165 S CB 1.643 64.560 63.200 -0.472 0.000 1.031 165 S HN 0.569 nan 8.310 nan 0.000 0.483 166 T N 3.764 118.223 114.554 -0.158 0.000 2.881 166 T HA 0.406 4.754 4.350 -0.002 0.000 0.290 166 T C -0.808 173.844 174.700 -0.080 0.000 1.000 166 T CA -0.661 61.396 62.100 -0.073 0.000 0.978 166 T CB 1.210 70.054 68.868 -0.040 0.000 0.997 166 T HN 0.700 nan 8.240 nan 0.000 0.443 167 L N 4.864 126.060 121.223 -0.044 0.000 2.331 167 L HA 0.624 4.962 4.340 -0.002 0.000 0.278 167 L C 0.363 177.224 176.870 -0.016 0.000 1.106 167 L CA 0.149 54.971 54.840 -0.031 0.000 0.824 167 L CB 0.812 42.864 42.059 -0.012 0.000 1.142 167 L HN 0.955 nan 8.230 nan 0.000 0.443 168 T N 1.754 116.302 114.554 -0.010 0.000 2.887 168 T HA 0.547 4.896 4.350 -0.002 0.000 0.292 168 T C -2.169 172.534 174.700 0.005 0.000 1.087 168 T CA -1.451 60.649 62.100 -0.001 0.000 1.009 168 T CB 1.815 70.683 68.868 0.001 0.000 1.203 168 T HN 0.349 nan 8.240 nan 0.000 0.518 169 P HA 0.061 nan 4.420 nan 0.000 0.215 169 P C 0.914 178.221 177.300 0.013 0.000 1.153 169 P CA 1.008 64.114 63.100 0.010 0.000 0.853 169 P CB 0.062 31.768 31.700 0.009 0.000 0.788 170 K N -0.505 119.904 120.400 0.014 0.000 2.591 170 K HA 0.286 4.605 4.320 -0.002 0.000 0.197 170 K C 0.629 177.244 176.600 0.024 0.000 1.026 170 K CA 0.184 56.483 56.287 0.019 0.000 1.127 170 K CB -0.575 31.937 32.500 0.020 0.000 0.871 170 K HN 0.199 nan 8.250 nan 0.000 0.507 171 G N 1.081 109.893 108.800 0.020 0.000 2.566 171 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.599 171 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.599 171 G C -3.077 171.829 174.900 0.011 0.000 1.292 171 G CA -1.149 43.965 45.100 0.023 0.000 0.922 171 G HN -0.003 nan 8.290 nan 0.000 0.514 172 P HA 0.564 nan 4.420 nan 0.000 0.279 172 P C 0.005 177.270 177.300 -0.059 0.000 1.239 172 P CA -0.231 62.825 63.100 -0.072 0.000 0.789 172 P CB 0.958 32.594 31.700 -0.106 0.000 0.933 173 I N 0.171 120.668 120.570 -0.122 0.000 2.569 173 I HA 0.562 4.731 4.170 -0.002 0.000 0.296 173 I C -1.206 174.838 176.117 -0.121 0.000 1.028 173 I CA -1.361 59.927 61.300 -0.020 0.000 1.082 173 I CB 1.833 39.846 38.000 0.021 0.000 1.264 173 I HN 0.157 nan 8.210 nan 0.000 0.429 174 Y N 3.114 123.471 120.300 0.095 0.000 2.377 174 Y HA 0.509 5.058 4.550 -0.002 0.000 0.339 174 Y C -0.034 175.903 175.900 0.062 0.000 1.011 174 Y CA -0.461 57.715 58.100 0.127 0.000 1.093 174 Y CB 1.887 40.459 38.460 0.187 0.000 1.201 174 Y HN 0.668 nan 8.280 nan 0.000 0.455 175 E N 0.185 120.479 120.200 0.157 0.000 2.312 175 E HA 0.561 4.909 4.350 -0.002 0.000 0.267 175 E C -1.486 175.103 176.600 -0.019 0.000 0.894 175 E CA -1.097 55.335 56.400 0.054 0.000 0.773 175 E CB 1.933 31.644 29.700 0.018 0.000 1.241 175 E HN 0.413 nan 8.360 nan 0.000 0.432 176 T N 3.249 117.774 114.554 -0.048 0.000 2.753 176 T HA 0.239 4.588 4.350 -0.002 0.000 0.297 176 T C 0.981 175.618 174.700 -0.106 0.000 0.981 176 T CA -0.454 61.581 62.100 -0.107 0.000 0.956 176 T CB 0.428 69.234 68.868 -0.102 0.000 0.936 176 T HN 0.454 nan 8.240 nan 0.000 0.463 177 L N 1.951 123.100 121.223 -0.122 0.000 2.179 177 L HA 0.397 4.736 4.340 -0.002 0.000 0.208 177 L C 1.218 178.018 176.870 -0.116 0.000 1.096 177 L CA 0.290 55.073 54.840 -0.094 0.000 0.779 177 L CB -0.172 41.842 42.059 -0.075 0.000 0.922 177 L HN 0.643 nan 8.230 nan 0.000 0.443 178 A N -0.218 122.498 122.820 -0.174 0.000 2.597 178 A HA 0.712 5.031 4.320 -0.002 0.000 0.292 178 A C -1.247 176.032 177.584 -0.508 0.000 1.057 178 A CA -0.574 51.266 52.037 -0.329 0.000 0.674 178 A CB 1.482 20.347 19.000 -0.225 0.000 1.278 178 A HN 0.063 nan 8.150 nan 0.000 0.416 179 R N 0.352 120.350 120.500 -0.837 0.000 2.564 179 R HA 0.718 5.056 4.340 -0.002 0.000 0.284 179 R C -2.257 173.476 176.300 -0.945 0.000 1.031 179 R CA -0.458 55.250 56.100 -0.653 0.000 0.904 179 R CB 1.135 31.237 30.300 -0.329 0.000 1.199 179 R HN 0.604 nan 8.270 nan 0.000 0.443 180 F N 2.309 122.238 119.950 -0.036 0.000 2.496 180 F HA 0.343 4.870 4.527 0.000 0.000 0.341 180 F C 0.170 175.966 175.800 -0.007 0.000 1.134 180 F CA -0.739 57.248 58.000 -0.021 0.000 0.968 180 F CB 1.945 40.930 39.000 -0.025 0.000 1.205 180 F HN 0.318 nan 8.300 nan 0.000 0.436 181 E N 2.855 123.117 120.200 0.104 0.000 2.360 181 E HA 0.198 4.546 4.350 -0.002 0.000 0.269 181 E C -0.428 176.237 176.600 0.107 0.000 1.022 181 E CA -0.571 55.874 56.400 0.076 0.000 0.887 181 E CB 1.081 30.804 29.700 0.039 0.000 0.990 181 E HN 0.384 nan 8.360 nan 0.000 0.426 182 L N 1.887 123.170 121.223 0.100 0.000 2.476 182 L HA -0.001 4.337 4.340 -0.002 0.000 0.264 182 L C 0.800 177.724 176.870 0.090 0.000 1.224 182 L CA 0.711 55.623 54.840 0.119 0.000 0.821 182 L CB 0.718 42.859 42.059 0.136 0.000 1.101 182 L HN 0.399 nan 8.230 nan 0.000 0.488 183 S N 0.838 116.590 115.700 0.087 0.000 2.560 183 S HA 0.063 4.531 4.470 -0.002 0.000 0.284 183 S C 0.184 174.816 174.600 0.053 0.000 1.327 183 S CA -0.626 57.608 58.200 0.056 0.000 1.055 183 S CB 0.071 63.292 63.200 0.035 0.000 0.868 183 S HN 0.473 nan 8.310 nan 0.000 0.506 184 E N 0.000 120.222 120.200 0.037 0.000 2.725 184 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 184 E CA 0.000 56.419 56.400 0.032 0.000 0.976 184 E CB 0.000 29.714 29.700 0.023 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440