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 2zw4_1_D DATA FIRST_RESID 9 DATA SEQUENCE TAHLRTARLE LTPLDPAADA RHLHHAYGDE EVXRWWTRPA CADPAETERY DATA SEQUENCE LTSCAAAPGA RLWTIRAPDG TVPGXAGLLG GTDVPGLTWL LRRDSWGHGY DATA SEQUENCE ATEAAAAVVG HALEDGGLDR VEAWIEAGNR RSLAVAARVG LTERARLAQH DATA SEQUENCE YPHRPGPHEX VVLGKARAEE PLTTLAVITE LPVRDVAATL RLVEAALGAR DATA SEQUENCE TAFAIGDPPE FAEAALTPWS AGPRFRLAAV PGPGPVEPVR LHLDAAGTAD DATA SEQUENCE SLHRRAVDAG ARVDGPPVRR PWGRSEFVIT LPEGHELTVS APV 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.808 174.700 0.181 0.000 1.109 9 T CA 0.000 62.148 62.100 0.080 0.000 1.349 9 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 10 A N 2.288 125.225 122.820 0.195 0.000 2.567 10 A HA 0.309 4.629 4.320 0.000 0.000 0.240 10 A C -0.115 177.735 177.584 0.444 0.000 1.053 10 A CA 0.589 52.793 52.037 0.278 0.000 0.755 10 A CB -0.198 18.952 19.000 0.250 0.000 0.978 10 A HN 0.793 nan 8.150 nan 0.000 0.507 11 H N 2.262 121.429 119.070 0.161 0.000 2.511 11 H HA 0.407 4.963 4.556 0.000 0.000 0.328 11 H C -0.907 174.406 175.328 -0.024 0.000 1.044 11 H CA -0.409 55.717 56.048 0.130 0.000 1.212 11 H CB 1.235 31.040 29.762 0.071 0.000 1.428 11 H HN 0.554 nan 8.280 nan 0.000 0.483 12 L N 4.438 125.583 121.223 -0.130 0.000 2.272 12 L HA 0.401 4.741 4.340 0.000 0.000 0.289 12 L C 0.339 177.117 176.870 -0.154 0.000 1.032 12 L CA -0.316 54.360 54.840 -0.272 0.000 0.810 12 L CB 1.258 42.931 42.059 -0.645 0.000 1.205 12 L HN 0.380 nan 8.230 nan 0.000 0.422 13 R N 1.568 122.013 120.500 -0.092 0.000 2.445 13 R HA 0.545 4.885 4.340 0.000 0.000 0.308 13 R C -0.212 176.050 176.300 -0.062 0.000 0.961 13 R CA -0.241 55.827 56.100 -0.054 0.000 0.862 13 R CB 2.017 32.309 30.300 -0.013 0.000 1.144 13 R HN 0.788 nan 8.270 nan 0.000 0.447 14 T N -0.745 113.775 114.554 -0.056 0.000 2.678 14 T HA 0.452 4.802 4.350 0.000 0.000 0.260 14 T C 1.200 175.887 174.700 -0.022 0.000 0.932 14 T CA -0.004 62.069 62.100 -0.045 0.000 1.043 14 T CB 1.010 69.848 68.868 -0.051 0.000 1.413 14 T HN 0.438 nan 8.240 nan 0.000 0.568 15 A N 0.634 123.448 122.820 -0.011 0.000 1.873 15 A HA 0.098 4.418 4.320 0.000 0.000 0.215 15 A C 2.266 179.856 177.584 0.011 0.000 1.186 15 A CA 1.316 53.354 52.037 0.002 0.000 0.616 15 A CB -0.612 18.393 19.000 0.008 0.000 0.823 15 A HN 0.811 nan 8.150 nan 0.000 0.442 16 R N -1.980 118.533 120.500 0.022 0.000 2.513 16 R HA 0.438 4.778 4.340 0.000 0.000 0.245 16 R C -0.100 176.192 176.300 -0.013 0.000 0.908 16 R CA -0.148 55.968 56.100 0.028 0.000 1.023 16 R CB 0.208 30.562 30.300 0.090 0.000 1.338 16 R HN 0.352 nan 8.270 nan 0.000 0.575 17 L N 0.328 121.532 121.223 -0.032 0.000 2.365 17 L HA 0.503 4.844 4.340 0.000 0.000 0.267 17 L C -0.046 176.779 176.870 -0.075 0.000 1.033 17 L CA -0.977 53.811 54.840 -0.087 0.000 0.802 17 L CB 0.976 42.971 42.059 -0.105 0.000 1.267 17 L HN -0.092 nan 8.230 nan 0.000 0.457 18 E N 2.036 122.184 120.200 -0.087 0.000 2.265 18 E HA 0.385 4.735 4.350 0.000 0.000 0.262 18 E C -1.526 175.027 176.600 -0.079 0.000 0.889 18 E CA -0.419 55.944 56.400 -0.062 0.000 0.789 18 E CB 1.921 31.604 29.700 -0.029 0.000 1.221 18 E HN 0.375 nan 8.360 nan 0.000 0.414 19 L N 3.868 125.024 121.223 -0.112 0.000 2.262 19 L HA 0.361 4.701 4.340 0.000 0.000 0.288 19 L C 0.516 177.358 176.870 -0.047 0.000 1.035 19 L CA -0.452 54.329 54.840 -0.100 0.000 0.820 19 L CB 1.035 42.897 42.059 -0.328 0.000 1.204 19 L HN 0.460 nan 8.230 nan 0.000 0.424 20 T N 1.104 115.651 114.554 -0.013 0.000 2.794 20 T HA 0.473 4.823 4.350 0.000 0.000 0.280 20 T C -2.618 172.075 174.700 -0.010 0.000 0.987 20 T CA -2.449 59.525 62.100 -0.210 0.000 0.993 20 T CB 1.581 70.335 68.868 -0.190 0.000 0.939 20 T HN 0.176 nan 8.240 nan 0.000 0.449 21 P HA -0.021 nan 4.420 nan 0.000 0.255 21 P C 0.128 177.347 177.300 -0.135 0.000 1.151 21 P CA -0.321 62.632 63.100 -0.244 0.000 0.767 21 P CB -0.018 31.581 31.700 -0.168 0.000 0.736 22 L N 4.289 125.425 121.223 -0.145 0.000 2.667 22 L HA -0.016 4.324 4.340 0.000 0.000 0.278 22 L C 0.381 177.216 176.870 -0.058 0.000 1.217 22 L CA 1.014 55.819 54.840 -0.058 0.000 0.935 22 L CB -0.388 41.639 42.059 -0.053 0.000 1.193 22 L HN 0.259 nan 8.230 nan 0.000 0.493 23 D N 7.327 127.715 120.400 -0.020 0.000 2.460 23 D HA 0.303 4.943 4.640 0.000 0.000 0.268 23 D C -1.802 174.488 176.300 -0.015 0.000 1.153 23 D CA -2.108 51.881 54.000 -0.019 0.000 0.929 23 D CB 1.282 42.082 40.800 -0.000 0.000 1.015 23 D HN 0.309 nan 8.370 nan 0.000 0.502 24 P HA -0.300 nan 4.420 nan 0.000 0.221 24 P C 1.178 178.459 177.300 -0.032 0.000 1.160 24 P CA 2.472 65.551 63.100 -0.035 0.000 0.933 24 P CB 0.222 31.890 31.700 -0.052 0.000 0.793 25 A N -0.516 122.284 122.820 -0.033 0.000 1.859 25 A HA -0.203 4.117 4.320 0.000 0.000 0.217 25 A C 2.390 179.951 177.584 -0.039 0.000 1.198 25 A CA 2.914 54.929 52.037 -0.037 0.000 0.629 25 A CB -1.679 17.302 19.000 -0.031 0.000 0.830 25 A HN 0.256 nan 8.150 nan 0.000 0.446 26 A N -0.952 121.853 122.820 -0.025 0.000 1.968 26 A HA -0.054 4.266 4.320 0.000 0.000 0.217 26 A C 1.656 179.221 177.584 -0.032 0.000 1.169 26 A CA 1.711 53.733 52.037 -0.025 0.000 0.638 26 A CB -0.337 18.665 19.000 0.004 0.000 0.812 26 A HN 0.472 nan 8.150 nan 0.000 0.446 27 D N -0.183 120.221 120.400 0.007 0.000 2.271 27 D HA 0.162 4.802 4.640 0.000 0.000 0.206 27 D C 2.112 178.437 176.300 0.041 0.000 0.967 27 D CA 0.993 55.029 54.000 0.061 0.000 0.867 27 D CB -0.359 40.499 40.800 0.096 0.000 0.960 27 D HN 0.362 nan 8.370 nan 0.000 0.509 28 A N 1.981 124.801 122.820 -0.000 0.000 1.997 28 A HA -0.299 4.021 4.320 0.000 0.000 0.221 28 A C 2.166 179.749 177.584 -0.002 0.000 1.172 28 A CA 2.186 54.223 52.037 0.001 0.000 0.645 28 A CB -0.697 18.274 19.000 -0.048 0.000 0.813 28 A HN 0.382 nan 8.150 nan 0.000 0.454 29 R N -1.211 119.237 120.500 -0.086 0.000 2.092 29 R HA -0.136 4.204 4.340 0.000 0.000 0.231 29 R C 1.899 178.207 176.300 0.014 0.000 1.119 29 R CA 1.965 57.998 56.100 -0.111 0.000 0.970 29 R CB -0.833 29.336 30.300 -0.219 0.000 0.864 29 R HN 0.679 nan 8.270 nan 0.000 0.440 30 H N 0.551 119.712 119.070 0.153 0.000 2.317 30 H HA 0.120 4.676 4.556 0.000 0.000 0.304 30 H C 2.002 177.496 175.328 0.276 0.000 1.067 30 H CA 1.304 57.493 56.048 0.234 0.000 1.352 30 H CB 0.083 29.921 29.762 0.127 0.000 1.398 30 H HN 0.020 nan 8.280 nan 0.000 0.510 31 L N 0.552 121.977 121.223 0.337 0.000 2.549 31 L HA -0.172 4.168 4.340 0.000 0.000 0.230 31 L C 2.008 179.080 176.870 0.337 0.000 1.162 31 L CA 0.670 55.705 54.840 0.324 0.000 0.834 31 L CB -0.307 41.961 42.059 0.348 0.000 0.947 31 L HN 0.410 nan 8.230 nan 0.000 0.452 32 H N -0.638 118.495 119.070 0.105 0.000 2.524 32 H HA -0.113 4.443 4.556 0.000 0.000 0.282 32 H C 1.903 177.161 175.328 -0.115 0.000 1.016 32 H CA 1.317 57.354 56.048 -0.017 0.000 1.270 32 H CB -0.038 29.640 29.762 -0.140 0.000 1.394 32 H HN 0.366 nan 8.280 nan 0.000 0.568 33 H N -1.359 117.694 119.070 -0.028 0.000 2.546 33 H HA 0.163 4.719 4.556 0.000 0.000 0.277 33 H C 1.816 177.019 175.328 -0.208 0.000 1.004 33 H CA 0.805 56.773 56.048 -0.134 0.000 1.231 33 H CB 0.412 30.135 29.762 -0.064 0.000 1.382 33 H HN 0.475 nan 8.280 nan 0.000 0.580 34 A N -0.369 122.376 122.820 -0.125 0.000 1.997 34 A HA 0.029 4.349 4.320 0.000 0.000 0.214 34 A C 1.386 178.704 177.584 -0.443 0.000 1.458 34 A CA 0.056 51.903 52.037 -0.316 0.000 0.692 34 A CB -0.693 18.043 19.000 -0.441 0.000 1.145 34 A HN 0.314 nan 8.150 nan 0.000 0.515 35 Y N 0.812 120.975 120.300 -0.227 0.000 2.403 35 Y HA -0.031 4.519 4.550 0.000 0.000 0.291 35 Y C 2.448 178.169 175.900 -0.299 0.000 1.143 35 Y CA 0.905 58.836 58.100 -0.281 0.000 1.257 35 Y CB -0.231 38.126 38.460 -0.172 0.000 0.984 35 Y HN 0.388 nan 8.280 nan 0.000 0.550 36 G N -1.404 107.190 108.800 -0.344 0.000 2.838 36 G HA2 -0.093 3.867 3.960 0.000 0.000 0.210 36 G HA3 -0.093 3.867 3.960 0.000 0.000 0.210 36 G C -0.223 174.473 174.900 -0.340 0.000 1.153 36 G CA -0.047 44.741 45.100 -0.520 0.000 0.778 36 G HN 0.103 nan 8.290 nan 0.000 0.539 37 D N 0.753 120.976 120.400 -0.296 0.000 2.339 37 D HA 0.173 4.813 4.640 0.000 0.000 0.241 37 D C 1.410 177.613 176.300 -0.161 0.000 1.183 37 D CA -0.302 53.572 54.000 -0.211 0.000 0.859 37 D CB 0.808 41.482 40.800 -0.210 0.000 1.067 37 D HN 0.194 nan 8.370 nan 0.000 0.484 38 E N 2.711 122.836 120.200 -0.125 0.000 2.153 38 E HA -0.186 4.164 4.350 0.000 0.000 0.194 38 E C 1.144 177.708 176.600 -0.060 0.000 0.988 38 E CA 0.658 57.000 56.400 -0.098 0.000 0.811 38 E CB 0.317 29.968 29.700 -0.081 0.000 0.746 38 E HN 0.661 nan 8.360 nan 0.000 0.466 39 E N 0.865 121.043 120.200 -0.036 0.000 2.150 39 E HA -0.064 4.286 4.350 0.000 0.000 0.193 39 E C 0.947 177.633 176.600 0.144 0.000 0.985 39 E CA 0.310 56.735 56.400 0.042 0.000 0.814 39 E CB 0.368 30.094 29.700 0.043 0.000 0.752 39 E HN -0.026 nan 8.360 nan 0.000 0.466 43 W N 0.712 122.137 121.300 0.208 0.000 3.278 43 W HA 0.406 5.066 4.660 0.000 0.000 0.308 43 W C 0.466 177.148 176.519 0.271 0.000 1.253 43 W CA -0.642 56.833 57.345 0.216 0.000 1.759 43 W CB 0.222 29.785 29.460 0.172 0.000 1.093 43 W HN -0.037 nan 8.180 nan 0.000 0.648 44 W N 2.065 123.447 121.300 0.136 0.000 2.129 44 W HA -0.010 4.651 4.660 0.000 0.000 0.349 44 W C 1.879 178.172 176.519 -0.378 0.000 1.279 44 W CA 0.944 58.269 57.345 -0.033 0.000 1.306 44 W CB 1.075 30.513 29.460 -0.037 0.000 1.140 44 W HN -0.180 nan 8.180 nan 0.000 0.613 45 T N -0.062 114.075 114.554 -0.694 0.000 3.007 45 T HA -0.071 4.279 4.350 0.000 0.000 0.270 45 T C 0.468 174.977 174.700 -0.317 0.000 1.107 45 T CA 0.683 62.161 62.100 -1.036 0.000 1.118 45 T CB 0.058 68.596 68.868 -0.549 0.000 0.889 45 T HN 0.516 nan 8.240 nan 0.000 0.506 46 R N -0.436 120.061 120.500 -0.004 0.000 2.817 46 R HA 0.755 5.095 4.340 0.000 0.000 0.268 46 R C -3.433 172.655 176.300 -0.354 0.000 1.027 46 R CA -2.344 53.726 56.100 -0.049 0.000 0.928 46 R CB -0.103 30.199 30.300 0.003 0.000 1.228 46 R HN -0.087 nan 8.270 nan 0.000 0.469 47 P HA 0.123 nan 4.420 nan 0.000 0.272 47 P C -0.617 176.533 177.300 -0.250 0.000 1.240 47 P CA -0.419 62.431 63.100 -0.416 0.000 0.791 47 P CB 0.458 31.987 31.700 -0.284 0.000 0.978 48 A N 1.079 123.775 122.820 -0.206 0.000 2.531 48 A HA 0.091 4.411 4.320 0.000 0.000 0.236 48 A C 0.425 177.928 177.584 -0.134 0.000 1.062 48 A CA -0.113 51.821 52.037 -0.171 0.000 0.760 48 A CB -0.651 18.256 19.000 -0.156 0.000 0.995 48 A HN 0.637 nan 8.150 nan 0.000 0.501 49 C N 1.757 120.995 119.300 -0.104 0.000 2.679 49 C HA 0.343 4.803 4.460 0.000 0.000 0.417 49 C C 2.072 177.091 174.990 0.049 0.000 1.302 49 C CA 0.380 59.374 59.018 -0.040 0.000 1.973 49 C CB 0.119 27.868 27.740 0.014 0.000 2.715 49 C HN 0.976 nan 8.230 nan 0.000 0.628 50 A N 1.694 124.531 122.820 0.029 0.000 1.970 50 A HA 0.086 4.406 4.320 0.000 0.000 0.216 50 A C 0.564 178.198 177.584 0.084 0.000 1.170 50 A CA 1.618 53.677 52.037 0.037 0.000 0.645 50 A CB -0.164 18.834 19.000 -0.004 0.000 0.816 50 A HN 0.986 nan 8.150 nan 0.000 0.447 51 D N -4.515 115.895 120.400 0.018 0.000 2.615 51 D HA 0.365 5.005 4.640 0.000 0.000 0.267 51 D C -2.909 172.990 176.300 -0.668 0.000 1.236 51 D CA -1.787 52.093 54.000 -0.200 0.000 0.839 51 D CB 0.233 40.950 40.800 -0.139 0.000 1.380 51 D HN -0.194 nan 8.370 nan 0.000 0.433 52 P HA -0.036 nan 4.420 nan 0.000 0.221 52 P C 1.089 178.181 177.300 -0.346 0.000 1.145 52 P CA 2.156 64.769 63.100 -0.812 0.000 0.795 52 P CB 0.081 31.475 31.700 -0.510 0.000 0.775 53 A N 0.376 123.044 122.820 -0.252 0.000 1.855 53 A HA -0.224 4.096 4.320 0.000 0.000 0.215 53 A C 2.382 179.904 177.584 -0.104 0.000 1.191 53 A CA 1.844 53.797 52.037 -0.141 0.000 0.613 53 A CB -1.340 17.596 19.000 -0.107 0.000 0.829 53 A HN 0.260 nan 8.150 nan 0.000 0.442 54 E N -0.642 119.498 120.200 -0.100 0.000 2.077 54 E HA -0.173 4.177 4.350 0.000 0.000 0.193 54 E C 1.847 178.431 176.600 -0.026 0.000 0.989 54 E CA 1.834 58.205 56.400 -0.049 0.000 0.800 54 E CB -0.426 29.248 29.700 -0.043 0.000 0.746 54 E HN 0.452 nan 8.360 nan 0.000 0.452 55 T N 0.689 115.211 114.554 -0.053 0.000 2.759 55 T HA -0.177 4.173 4.350 0.000 0.000 0.269 55 T C 1.615 176.300 174.700 -0.025 0.000 1.042 55 T CA 1.380 63.472 62.100 -0.012 0.000 1.140 55 T CB -0.228 68.686 68.868 0.076 0.000 0.864 55 T HN 0.285 nan 8.240 nan 0.000 0.455 56 E N 0.817 120.984 120.200 -0.054 0.000 2.077 56 E HA -0.148 4.202 4.350 0.000 0.000 0.193 56 E C 2.454 179.032 176.600 -0.036 0.000 0.989 56 E CA 0.936 57.305 56.400 -0.052 0.000 0.800 56 E CB 0.052 29.712 29.700 -0.066 0.000 0.746 56 E HN 0.473 nan 8.360 nan 0.000 0.452 57 R N -0.539 119.951 120.500 -0.016 0.000 2.066 57 R HA -0.156 4.184 4.340 0.000 0.000 0.232 57 R C 2.439 178.747 176.300 0.013 0.000 1.131 57 R CA 1.483 57.580 56.100 -0.005 0.000 0.955 57 R CB -0.748 29.557 30.300 0.007 0.000 0.851 57 R HN 0.285 nan 8.270 nan 0.000 0.432 58 Y N 1.914 122.158 120.300 -0.092 0.000 2.114 58 Y HA -0.223 4.327 4.550 0.000 0.000 0.282 58 Y C 1.997 177.821 175.900 -0.126 0.000 1.165 58 Y CA 1.554 59.594 58.100 -0.100 0.000 1.148 58 Y CB -0.165 38.220 38.460 -0.126 0.000 0.972 58 Y HN -0.055 nan 8.280 nan 0.000 0.504 59 L N -0.626 120.510 121.223 -0.145 0.000 2.275 59 L HA -0.205 4.135 4.340 0.000 0.000 0.215 59 L C 2.202 178.964 176.870 -0.180 0.000 1.119 59 L CA 1.551 56.257 54.840 -0.223 0.000 0.790 59 L CB -0.576 41.398 42.059 -0.142 0.000 0.919 59 L HN 0.273 nan 8.230 nan 0.000 0.443 60 T N -1.415 113.060 114.554 -0.132 0.000 2.809 60 T HA -0.106 4.244 4.350 0.000 0.000 0.260 60 T C 2.098 176.724 174.700 -0.123 0.000 1.039 60 T CA 1.394 63.431 62.100 -0.105 0.000 1.141 60 T CB -0.119 68.708 68.868 -0.070 0.000 0.869 60 T HN 0.355 nan 8.240 nan 0.000 0.437 61 S N 1.359 116.975 115.700 -0.139 0.000 2.370 61 S HA -0.162 4.308 4.470 0.000 0.000 0.226 61 S C 2.424 176.918 174.600 -0.176 0.000 1.033 61 S CA 1.020 59.139 58.200 -0.136 0.000 1.011 61 S CB -1.097 62.028 63.200 -0.126 0.000 0.852 61 S HN 0.536 nan 8.310 nan 0.000 0.457 62 C N 2.005 121.143 119.300 -0.271 0.000 2.432 62 C HA 0.025 4.485 4.460 0.000 0.000 0.277 62 C C 3.232 178.127 174.990 -0.159 0.000 1.249 62 C CA 0.658 59.525 59.018 -0.252 0.000 1.725 62 C CB -1.596 25.942 27.740 -0.337 0.000 2.028 62 C HN 0.711 nan 8.230 nan 0.000 0.477 63 A N 0.172 122.904 122.820 -0.147 0.000 2.019 63 A HA 0.092 4.412 4.320 0.000 0.000 0.219 63 A C 2.286 179.809 177.584 -0.103 0.000 1.164 63 A CA 1.958 53.922 52.037 -0.121 0.000 0.644 63 A CB -0.696 18.235 19.000 -0.114 0.000 0.805 63 A HN 0.593 nan 8.150 nan 0.000 0.449 64 A N 0.447 123.209 122.820 -0.098 0.000 1.845 64 A HA 0.331 4.651 4.320 0.000 0.000 0.215 64 A C 1.719 179.261 177.584 -0.070 0.000 1.195 64 A CA 1.075 53.067 52.037 -0.076 0.000 0.616 64 A CB -1.443 17.515 19.000 -0.070 0.000 0.832 64 A HN 1.606 nan 8.150 nan 0.000 0.443 65 A N 1.001 123.775 122.820 -0.077 0.000 2.616 65 A HA 0.249 4.570 4.320 0.000 0.000 0.242 65 A C -1.946 175.604 177.584 -0.056 0.000 0.987 65 A CA 0.087 52.083 52.037 -0.067 0.000 0.800 65 A CB -0.747 18.205 19.000 -0.079 0.000 0.883 65 A HN 0.430 nan 8.150 nan 0.000 0.496 66 P HA 0.221 nan 4.420 nan 0.000 0.265 66 P C 0.930 178.211 177.300 -0.032 0.000 1.222 66 P CA 1.435 64.514 63.100 -0.035 0.000 0.767 66 P CB 0.456 32.140 31.700 -0.027 0.000 0.801 67 G N 2.547 111.329 108.800 -0.030 0.000 2.175 67 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 67 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 67 G C 0.368 175.252 174.900 -0.027 0.000 0.982 67 G CA -0.015 45.073 45.100 -0.020 0.000 0.641 67 G HN 0.862 nan 8.290 nan 0.000 0.527 68 A N -0.165 122.625 122.820 -0.050 0.000 2.492 68 A HA 0.718 5.038 4.320 0.000 0.000 0.254 68 A C 0.606 178.122 177.584 -0.114 0.000 1.091 68 A CA 0.544 52.541 52.037 -0.067 0.000 0.768 68 A CB 0.250 19.201 19.000 -0.082 0.000 1.028 68 A HN 0.487 nan 8.150 nan 0.000 0.498 69 R N 2.247 122.662 120.500 -0.142 0.000 2.513 69 R HA 0.456 4.796 4.340 0.000 0.000 0.283 69 R C -1.102 174.855 176.300 -0.571 0.000 1.535 69 R CA -0.047 55.832 56.100 -0.368 0.000 1.315 69 R CB 0.475 30.623 30.300 -0.252 0.000 1.163 69 R HN 0.737 nan 8.270 nan 0.000 0.573 70 L N 1.628 122.553 121.223 -0.497 0.000 2.344 70 L HA 0.658 4.998 4.340 0.000 0.000 0.272 70 L C -0.116 176.514 176.870 -0.400 0.000 1.035 70 L CA -0.767 53.920 54.840 -0.255 0.000 0.807 70 L CB 1.372 43.392 42.059 -0.065 0.000 1.237 70 L HN 0.201 nan 8.230 nan 0.000 0.442 71 W N -0.181 121.142 121.300 0.038 0.000 2.962 71 W HA 0.417 5.077 4.660 0.000 0.000 0.341 71 W C -0.767 175.766 176.519 0.024 0.000 1.155 71 W CA -0.509 56.835 57.345 -0.002 0.000 1.165 71 W CB 2.431 31.872 29.460 -0.032 0.000 1.435 71 W HN 0.285 nan 8.180 nan 0.000 0.546 72 T N 2.683 117.380 114.554 0.239 0.000 2.797 72 T HA 0.476 4.826 4.350 0.000 0.000 0.279 72 T C -0.097 174.660 174.700 0.095 0.000 0.991 72 T CA -0.470 61.721 62.100 0.151 0.000 0.979 72 T CB 0.915 69.848 68.868 0.108 0.000 0.943 72 T HN 0.076 nan 8.240 nan 0.000 0.444 73 I N 4.155 124.762 120.570 0.061 0.000 2.371 73 I HA 0.355 4.525 4.170 0.000 0.000 0.290 73 I C 0.637 176.698 176.117 -0.095 0.000 1.028 73 I CA -0.419 60.865 61.300 -0.026 0.000 1.345 73 I CB 0.495 38.472 38.000 -0.039 0.000 1.407 73 I HN 0.281 nan 8.210 nan 0.000 0.501 74 R N 5.843 126.269 120.500 -0.124 0.000 2.409 74 R HA 0.702 5.042 4.340 0.000 0.000 0.313 74 R C -0.701 175.475 176.300 -0.207 0.000 0.953 74 R CA -0.739 55.270 56.100 -0.151 0.000 0.849 74 R CB 1.772 32.017 30.300 -0.092 0.000 1.171 74 R HN 0.685 nan 8.270 nan 0.000 0.458 75 A N 4.194 126.846 122.820 -0.280 0.000 2.286 75 A HA 0.458 4.778 4.320 0.000 0.000 0.286 75 A C -1.580 175.902 177.584 -0.170 0.000 1.097 75 A CA -1.528 50.315 52.037 -0.324 0.000 0.821 75 A CB 0.397 19.112 19.000 -0.476 0.000 1.076 75 A HN 0.383 nan 8.150 nan 0.000 0.490 76 P HA -0.186 nan 4.420 nan 0.000 0.216 76 P C 0.435 177.703 177.300 -0.054 0.000 1.150 76 P CA 1.775 64.842 63.100 -0.055 0.000 0.843 76 P CB -0.097 31.593 31.700 -0.017 0.000 0.787 77 D N -1.498 118.865 120.400 -0.061 0.000 2.358 77 D HA 0.062 4.702 4.640 0.000 0.000 0.241 77 D C 1.222 177.477 176.300 -0.076 0.000 1.094 77 D CA 0.610 54.576 54.000 -0.056 0.000 0.907 77 D CB -1.389 39.382 40.800 -0.050 0.000 0.893 77 D HN 0.232 nan 8.370 nan 0.000 0.528 78 G N 0.151 108.896 108.800 -0.092 0.000 2.198 78 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 78 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 78 G C 0.334 175.143 174.900 -0.151 0.000 1.025 78 G CA 0.653 45.691 45.100 -0.102 0.000 0.769 78 G HN 0.825 nan 8.290 nan 0.000 0.507 79 T N -2.955 111.491 114.554 -0.181 0.000 2.925 79 T HA 0.661 5.011 4.350 0.000 0.000 0.285 79 T C -0.066 174.475 174.700 -0.265 0.000 1.021 79 T CA -0.572 61.394 62.100 -0.222 0.000 1.042 79 T CB 2.718 71.475 68.868 -0.186 0.000 1.037 79 T HN 0.694 nan 8.240 nan 0.000 0.481 80 V N 4.685 124.421 119.914 -0.297 0.000 2.240 80 V HA 0.261 4.382 4.120 0.000 0.000 0.265 80 V C -1.252 174.759 176.094 -0.137 0.000 1.073 80 V CA -1.685 60.478 62.300 -0.230 0.000 0.857 80 V CB 0.559 32.224 31.823 -0.263 0.000 1.114 80 V HN 0.790 nan 8.190 nan 0.000 0.469 81 P HA -0.016 nan 4.420 nan 0.000 0.217 81 P C 0.779 178.091 177.300 0.019 0.000 1.148 81 P CA 1.551 64.608 63.100 -0.071 0.000 0.828 81 P CB 0.505 32.118 31.700 -0.144 0.000 0.783 85 G N -0.783 108.314 108.800 0.495 0.000 2.325 85 G HA2 0.585 4.545 3.960 0.000 0.000 0.295 85 G HA3 0.585 4.545 3.960 0.000 0.000 0.295 85 G C -2.039 173.105 174.900 0.406 0.000 1.274 85 G CA -0.596 44.851 45.100 0.579 0.000 0.857 85 G HN 1.129 nan 8.290 nan 0.000 0.499 86 L N 0.753 122.178 121.223 0.337 0.000 2.287 86 L HA 0.517 4.858 4.340 0.000 0.000 0.287 86 L C 0.040 176.966 176.870 0.093 0.000 1.022 86 L CA -0.621 54.345 54.840 0.210 0.000 0.814 86 L CB 1.419 43.610 42.059 0.220 0.000 1.217 86 L HN 0.387 nan 8.230 nan 0.000 0.420 87 L N 2.637 123.887 121.223 0.046 0.000 2.483 87 L HA 0.337 4.677 4.340 0.000 0.000 0.276 87 L C 0.963 177.812 176.870 -0.035 0.000 1.213 87 L CA 0.595 55.421 54.840 -0.023 0.000 0.843 87 L CB 0.405 42.408 42.059 -0.093 0.000 1.107 87 L HN 0.650 nan 8.230 nan 0.000 0.487 88 G N -0.311 108.456 108.800 -0.055 0.000 2.509 88 G HA2 0.493 4.453 3.960 0.000 0.000 0.328 88 G HA3 0.493 4.453 3.960 0.000 0.000 0.328 88 G C 0.501 175.362 174.900 -0.064 0.000 1.194 88 G CA -0.267 44.802 45.100 -0.051 0.000 0.967 88 G HN 1.003 nan 8.290 nan 0.000 0.488 89 G N -0.745 108.024 108.800 -0.052 0.000 2.179 89 G HA2 -0.080 3.880 3.960 0.000 0.000 0.257 89 G HA3 -0.080 3.880 3.960 0.000 0.000 0.257 89 G C 0.421 175.282 174.900 -0.065 0.000 1.010 89 G CA 0.962 46.031 45.100 -0.052 0.000 0.736 89 G HN 1.585 nan 8.290 nan 0.000 0.513 90 T N -2.618 111.897 114.554 -0.066 0.000 2.895 90 T HA 0.591 4.941 4.350 0.000 0.000 0.283 90 T C 0.793 175.474 174.700 -0.031 0.000 1.014 90 T CA 0.191 62.243 62.100 -0.080 0.000 1.037 90 T CB 2.282 71.084 68.868 -0.109 0.000 1.006 90 T HN 0.046 nan 8.240 nan 0.000 0.468 91 D N 0.894 121.288 120.400 -0.011 0.000 2.117 91 D HA -0.109 4.531 4.640 0.000 0.000 0.198 91 D C 0.627 176.946 176.300 0.030 0.000 0.982 91 D CA 0.893 54.903 54.000 0.016 0.000 0.828 91 D CB 0.067 40.889 40.800 0.036 0.000 0.967 91 D HN 0.475 nan 8.370 nan 0.000 0.464 92 V N -0.282 119.662 119.914 0.050 0.000 2.588 92 V HA 0.484 4.605 4.120 0.000 0.000 0.304 92 V C -2.643 173.487 176.094 0.060 0.000 1.042 92 V CA -2.163 60.176 62.300 0.065 0.000 0.877 92 V CB 1.618 33.501 31.823 0.100 0.000 0.996 92 V HN -0.100 nan 8.190 nan 0.000 0.425 93 P HA -0.019 nan 4.420 nan 0.000 0.251 93 P C 0.262 177.599 177.300 0.061 0.000 1.105 93 P CA 1.262 64.396 63.100 0.057 0.000 0.775 93 P CB -0.290 31.452 31.700 0.070 0.000 0.689 94 G N 2.251 111.064 108.800 0.021 0.000 2.462 94 G HA2 0.592 4.552 3.960 0.000 0.000 0.319 94 G HA3 0.592 4.552 3.960 0.000 0.000 0.319 94 G C -1.383 173.550 174.900 0.056 0.000 1.171 94 G CA -0.314 44.774 45.100 -0.021 0.000 0.920 94 G HN 0.421 nan 8.290 nan 0.000 0.499 95 L N 0.132 121.387 121.223 0.053 0.000 2.445 95 L HA 0.734 5.074 4.340 0.000 0.000 0.262 95 L C -0.016 176.890 176.870 0.061 0.000 0.974 95 L CA -0.275 54.663 54.840 0.163 0.000 0.822 95 L CB 2.559 44.797 42.059 0.297 0.000 1.339 95 L HN 0.832 nan 8.230 nan 0.000 0.409 96 T N -0.420 114.248 114.554 0.189 0.000 2.868 96 T HA 0.829 5.179 4.350 0.000 0.000 0.306 96 T C -1.587 173.369 174.700 0.427 0.000 1.224 96 T CA -0.743 61.410 62.100 0.088 0.000 1.012 96 T CB 1.801 70.772 68.868 0.172 0.000 1.221 96 T HN 0.684 nan 8.240 nan 0.000 0.499 97 W N 0.585 122.095 121.300 0.350 0.000 3.464 97 W HA 0.770 5.430 4.660 0.000 0.000 0.292 97 W C -2.994 173.718 176.519 0.321 0.000 1.262 97 W CA -1.159 56.362 57.345 0.293 0.000 1.202 97 W CB 0.610 30.193 29.460 0.205 0.000 1.334 97 W HN 0.763 nan 8.180 nan 0.000 0.561 98 L N 3.193 124.665 121.223 0.415 0.000 2.549 98 L HA 0.732 5.072 4.340 0.000 0.000 0.259 98 L C -1.505 175.467 176.870 0.170 0.000 0.934 98 L CA -1.039 53.895 54.840 0.156 0.000 0.865 98 L CB 2.021 43.868 42.059 -0.353 0.000 1.352 98 L HN 0.705 nan 8.230 nan 0.000 0.410 99 L N 2.872 124.237 121.223 0.237 0.000 2.309 99 L HA 0.658 4.998 4.340 0.000 0.000 0.261 99 L C -0.382 176.536 176.870 0.080 0.000 1.021 99 L CA -1.081 53.894 54.840 0.224 0.000 0.823 99 L CB 2.394 44.702 42.059 0.415 0.000 1.366 99 L HN 0.647 nan 8.230 nan 0.000 0.423 100 R N 0.169 120.632 120.500 -0.062 0.000 2.500 100 R HA 0.393 4.733 4.340 0.000 0.000 0.275 100 R C 0.731 176.665 176.300 -0.610 0.000 1.051 100 R CA -0.737 55.216 56.100 -0.245 0.000 1.088 100 R CB 1.182 31.396 30.300 -0.143 0.000 1.063 100 R HN 0.531 nan 8.270 nan 0.000 0.511 101 R N 0.935 120.889 120.500 -0.911 0.000 2.133 101 R HA -0.267 4.073 4.340 0.000 0.000 0.245 101 R C 1.173 177.036 176.300 -0.727 0.000 1.137 101 R CA 2.622 57.870 56.100 -1.419 0.000 0.947 101 R CB -0.492 29.289 30.300 -0.865 0.000 0.865 101 R HN 0.881 nan 8.270 nan 0.000 0.437 102 D N -0.797 119.386 120.400 -0.362 0.000 2.384 102 D HA -0.064 4.576 4.640 0.000 0.000 0.222 102 D C 0.623 176.917 176.300 -0.010 0.000 0.976 102 D CA 0.917 54.833 54.000 -0.140 0.000 0.915 102 D CB 0.177 40.901 40.800 -0.127 0.000 0.896 102 D HN 0.099 nan 8.370 nan 0.000 0.523 103 S N -0.805 114.889 115.700 -0.011 0.000 2.539 103 S HA 0.130 4.600 4.470 0.000 0.000 0.221 103 S C -0.179 174.695 174.600 0.457 0.000 0.987 103 S CA -0.723 57.616 58.200 0.231 0.000 0.929 103 S CB 0.113 63.437 63.200 0.206 0.000 0.832 103 S HN 0.274 nan 8.310 nan 0.000 0.492 104 W N 1.744 123.159 121.300 0.191 0.000 2.137 104 W HA 0.450 5.110 4.660 0.000 0.000 0.344 104 W C 1.448 177.972 176.519 0.009 0.000 1.286 104 W CA 0.294 57.704 57.345 0.108 0.000 1.240 104 W CB -0.717 28.784 29.460 0.069 0.000 1.141 104 W HN 0.356 nan 8.180 nan 0.000 0.579 105 G N 1.254 110.131 108.800 0.128 0.000 2.168 105 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 105 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 105 G C 0.454 175.156 174.900 -0.331 0.000 0.997 105 G CA 0.800 45.833 45.100 -0.112 0.000 0.708 105 G HN 0.734 nan 8.290 nan 0.000 0.520 106 H N -1.066 117.862 119.070 -0.237 0.000 2.652 106 H HA 0.422 4.979 4.556 0.000 0.000 0.274 106 H C 2.055 177.102 175.328 -0.468 0.000 1.021 106 H CA 0.851 56.608 56.048 -0.485 0.000 1.187 106 H CB 0.816 29.952 29.762 -1.043 0.000 1.505 106 H HN 1.135 nan 8.280 nan 0.000 0.530 107 G N 0.063 108.755 108.800 -0.179 0.000 2.159 107 G HA2 -0.389 3.571 3.960 0.000 0.000 0.256 107 G HA3 -0.389 3.571 3.960 0.000 0.000 0.256 107 G C 0.476 175.382 174.900 0.010 0.000 0.977 107 G CA 0.593 45.637 45.100 -0.093 0.000 0.652 107 G HN 0.317 nan 8.290 nan 0.000 0.531 108 Y N 0.399 120.732 120.300 0.054 0.000 2.092 108 Y HA 0.184 4.734 4.550 0.000 0.000 0.282 108 Y C 3.225 179.109 175.900 -0.026 0.000 1.126 108 Y CA 1.676 59.791 58.100 0.024 0.000 1.111 108 Y CB -1.408 37.087 38.460 0.058 0.000 0.987 108 Y HN 0.379 nan 8.280 nan 0.000 0.489 109 A N -0.060 122.856 122.820 0.160 0.000 1.896 109 A HA -0.297 4.023 4.320 0.000 0.000 0.220 109 A C 2.347 179.796 177.584 -0.225 0.000 1.206 109 A CA 3.042 55.055 52.037 -0.040 0.000 0.647 109 A CB -1.485 17.483 19.000 -0.053 0.000 0.828 109 A HN 0.507 nan 8.150 nan 0.000 0.455 110 T N -0.632 113.812 114.554 -0.184 0.000 2.720 110 T HA -0.169 4.181 4.350 0.000 0.000 0.268 110 T C 1.847 176.456 174.700 -0.151 0.000 1.037 110 T CA 1.600 63.575 62.100 -0.209 0.000 1.144 110 T CB -0.248 68.539 68.868 -0.135 0.000 0.864 110 T HN 0.620 nan 8.240 nan 0.000 0.444 111 E N 0.379 120.540 120.200 -0.066 0.000 2.046 111 E HA -0.043 4.307 4.350 0.000 0.000 0.190 111 E C 2.564 179.120 176.600 -0.072 0.000 0.982 111 E CA 0.860 57.235 56.400 -0.042 0.000 0.800 111 E CB -0.141 29.576 29.700 0.030 0.000 0.756 111 E HN 0.464 nan 8.360 nan 0.000 0.449 112 A N 1.590 124.371 122.820 -0.064 0.000 1.835 112 A HA -0.154 4.166 4.320 0.000 0.000 0.215 112 A C 2.434 179.948 177.584 -0.116 0.000 1.199 112 A CA 2.011 53.999 52.037 -0.081 0.000 0.615 112 A CB -0.953 18.035 19.000 -0.019 0.000 0.838 112 A HN 0.330 nan 8.150 nan 0.000 0.444 113 A N -0.179 122.539 122.820 -0.171 0.000 1.927 113 A HA -0.003 4.317 4.320 0.000 0.000 0.220 113 A C 2.508 180.005 177.584 -0.144 0.000 1.185 113 A CA 2.720 54.632 52.037 -0.208 0.000 0.639 113 A CB -1.157 17.472 19.000 -0.618 0.000 0.820 113 A HN 1.254 nan 8.150 nan 0.000 0.451 114 A N -0.554 122.175 122.820 -0.152 0.000 1.972 114 A HA 0.176 4.496 4.320 0.000 0.000 0.219 114 A C 2.472 180.007 177.584 -0.083 0.000 1.169 114 A CA 2.070 54.046 52.037 -0.101 0.000 0.635 114 A CB -0.889 18.056 19.000 -0.092 0.000 0.810 114 A HN 1.095 nan 8.150 nan 0.000 0.446 115 A N -0.602 122.150 122.820 -0.113 0.000 1.873 115 A HA 0.053 4.373 4.320 0.000 0.000 0.215 115 A C 2.233 179.718 177.584 -0.165 0.000 1.186 115 A CA 1.646 53.597 52.037 -0.145 0.000 0.616 115 A CB -0.905 17.972 19.000 -0.205 0.000 0.823 115 A HN 0.341 nan 8.150 nan 0.000 0.442 116 V N -0.321 119.483 119.914 -0.184 0.000 2.261 116 V HA -0.240 3.880 4.120 0.000 0.000 0.246 116 V C 2.602 178.716 176.094 0.033 0.000 1.047 116 V CA 2.104 64.319 62.300 -0.143 0.000 1.015 116 V CB -0.841 30.974 31.823 -0.013 0.000 0.642 116 V HN 0.361 nan 8.190 nan 0.000 0.446 117 V N 0.864 120.802 119.914 0.039 0.000 2.287 117 V HA -0.210 3.910 4.120 0.000 0.000 0.248 117 V C 2.656 178.772 176.094 0.037 0.000 1.053 117 V CA 2.261 64.597 62.300 0.059 0.000 1.027 117 V CB -1.486 30.364 31.823 0.046 0.000 0.646 117 V HN 0.632 nan 8.190 nan 0.000 0.447 118 G N -0.926 107.884 108.800 0.016 0.000 2.442 118 G HA2 -0.354 3.606 3.960 0.000 0.000 0.219 118 G HA3 -0.354 3.606 3.960 0.000 0.000 0.219 118 G C 1.444 176.366 174.900 0.037 0.000 1.141 118 G CA 1.396 46.505 45.100 0.015 0.000 0.763 118 G HN 0.703 nan 8.290 nan 0.000 0.554 119 H N 0.849 119.893 119.070 -0.042 0.000 2.333 119 H HA 0.278 4.834 4.556 0.000 0.000 0.302 119 H C 2.633 177.981 175.328 0.035 0.000 1.075 119 H CA 1.675 57.711 56.048 -0.020 0.000 1.348 119 H CB -0.368 29.348 29.762 -0.077 0.000 1.393 119 H HN 0.235 nan 8.280 nan 0.000 0.509 120 A N 0.494 123.272 122.820 -0.069 0.000 1.940 120 A HA -0.109 4.211 4.320 0.000 0.000 0.219 120 A C 2.117 179.649 177.584 -0.087 0.000 1.176 120 A CA 1.654 53.642 52.037 -0.080 0.000 0.631 120 A CB -0.618 18.433 19.000 0.085 0.000 0.814 120 A HN 0.430 nan 8.150 nan 0.000 0.446 121 L N -1.143 120.052 121.223 -0.047 0.000 2.209 121 L HA 0.085 4.425 4.340 0.000 0.000 0.207 121 L C 2.028 178.870 176.870 -0.045 0.000 1.094 121 L CA 1.393 56.215 54.840 -0.029 0.000 0.790 121 L CB -0.746 41.312 42.059 -0.002 0.000 0.932 121 L HN 0.293 nan 8.230 nan 0.000 0.447 122 E N -0.230 119.930 120.200 -0.065 0.000 3.286 122 E HA 0.030 4.380 4.350 0.000 0.000 0.370 122 E C 1.117 177.667 176.600 -0.083 0.000 0.516 122 E CA 0.541 56.911 56.400 -0.049 0.000 1.885 122 E CB -0.385 29.305 29.700 -0.017 0.000 2.150 122 E HN 0.217 nan 8.360 nan 0.000 0.509 123 D N 0.470 120.824 120.400 -0.076 0.000 2.389 123 D HA -0.042 4.598 4.640 0.000 0.000 0.250 123 D C 1.049 177.225 176.300 -0.207 0.000 1.136 123 D CA 0.651 54.616 54.000 -0.059 0.000 0.945 123 D CB -0.092 40.753 40.800 0.074 0.000 0.890 123 D HN 0.300 nan 8.370 nan 0.000 0.525 124 G N 0.202 108.791 108.800 -0.352 0.000 2.608 124 G HA2 0.243 4.203 3.960 0.000 0.000 0.210 124 G HA3 0.243 4.203 3.960 0.000 0.000 0.210 124 G C 1.299 176.131 174.900 -0.114 0.000 1.139 124 G CA 0.285 45.163 45.100 -0.370 0.000 0.812 124 G HN 0.427 nan 8.290 nan 0.000 0.529 125 G N -0.525 108.227 108.800 -0.080 0.000 2.132 125 G HA2 -0.215 3.745 3.960 0.000 0.000 0.234 125 G HA3 -0.215 3.745 3.960 0.000 0.000 0.234 125 G C 0.123 175.013 174.900 -0.016 0.000 0.989 125 G CA 0.221 45.303 45.100 -0.030 0.000 0.676 125 G HN 0.477 nan 8.290 nan 0.000 0.522 126 L N 0.399 121.610 121.223 -0.020 0.000 2.331 126 L HA 0.508 4.848 4.340 0.000 0.000 0.275 126 L C 1.272 178.145 176.870 0.005 0.000 1.022 126 L CA -0.586 54.255 54.840 0.002 0.000 0.812 126 L CB 1.300 43.368 42.059 0.015 0.000 1.257 126 L HN 0.203 nan 8.230 nan 0.000 0.435 127 D N 0.175 120.584 120.400 0.014 0.000 2.240 127 D HA -0.009 4.631 4.640 0.000 0.000 0.206 127 D C 0.526 176.839 176.300 0.023 0.000 0.963 127 D CA 0.428 54.438 54.000 0.015 0.000 0.863 127 D CB 0.299 41.109 40.800 0.016 0.000 0.973 127 D HN 0.431 nan 8.370 nan 0.000 0.501 128 R N -0.137 120.383 120.500 0.033 0.000 2.781 128 R HA 0.624 4.964 4.340 0.000 0.000 0.269 128 R C -1.721 174.617 176.300 0.063 0.000 1.025 128 R CA -0.898 55.230 56.100 0.046 0.000 0.914 128 R CB 1.645 31.973 30.300 0.046 0.000 1.236 128 R HN 0.002 nan 8.270 nan 0.000 0.465 129 V N -2.418 117.545 119.914 0.081 0.000 3.087 129 V HA 0.649 4.769 4.120 0.000 0.000 0.306 129 V C -0.793 175.384 176.094 0.139 0.000 1.187 129 V CA -0.994 61.371 62.300 0.109 0.000 0.999 129 V CB 2.067 33.961 31.823 0.118 0.000 1.049 129 V HN 0.926 nan 8.190 nan 0.000 0.431 130 E N 1.018 121.324 120.200 0.176 0.000 2.359 130 E HA 0.891 5.241 4.350 0.000 0.000 0.266 130 E C -0.854 175.914 176.600 0.280 0.000 0.920 130 E CA -1.042 55.504 56.400 0.245 0.000 0.788 130 E CB 2.535 32.450 29.700 0.358 0.000 1.279 130 E HN 1.247 nan 8.360 nan 0.000 0.438 131 A N 1.387 124.419 122.820 0.352 0.000 2.437 131 A HA 0.477 4.797 4.320 0.000 0.000 0.293 131 A C -2.074 175.762 177.584 0.421 0.000 1.038 131 A CA -0.698 51.521 52.037 0.303 0.000 0.708 131 A CB 0.608 19.789 19.000 0.301 0.000 1.251 131 A HN 0.451 nan 8.150 nan 0.000 0.409 132 W N 2.628 123.885 121.300 -0.071 0.000 2.314 132 W HA 0.689 5.349 4.660 0.000 0.000 0.310 132 W C -0.415 176.052 176.519 -0.087 0.000 1.075 132 W CA -0.892 56.422 57.345 -0.052 0.000 1.253 132 W CB 0.804 30.244 29.460 -0.033 0.000 1.238 132 W HN 0.430 nan 8.180 nan 0.000 0.440 133 I N 1.688 122.324 120.570 0.111 0.000 2.689 133 I HA 0.218 4.388 4.170 0.000 0.000 0.299 133 I C 0.320 176.445 176.117 0.014 0.000 1.059 133 I CA -1.313 59.996 61.300 0.015 0.000 1.055 133 I CB 2.194 40.177 38.000 -0.030 0.000 1.243 133 I HN 0.225 nan 8.210 nan 0.000 0.425 134 E N 2.723 122.919 120.200 -0.006 0.000 2.373 134 E HA 0.204 4.554 4.350 0.000 0.000 0.267 134 E C 0.835 177.392 176.600 -0.072 0.000 1.032 134 E CA 0.091 56.521 56.400 0.049 0.000 0.889 134 E CB 1.359 31.180 29.700 0.200 0.000 0.984 134 E HN 0.754 nan 8.360 nan 0.000 0.425 135 A N 3.558 126.387 122.820 0.016 0.000 1.948 135 A HA -0.190 4.130 4.320 0.000 0.000 0.220 135 A C 1.877 179.430 177.584 -0.052 0.000 1.177 135 A CA 1.997 54.025 52.037 -0.015 0.000 0.636 135 A CB -0.673 18.345 19.000 0.029 0.000 0.815 135 A HN 0.764 nan 8.150 nan 0.000 0.449 136 G N -1.029 107.769 108.800 -0.004 0.000 2.712 136 G HA2 -0.085 3.875 3.960 0.000 0.000 0.212 136 G HA3 -0.085 3.875 3.960 0.000 0.000 0.212 136 G C 0.762 175.393 174.900 -0.448 0.000 1.142 136 G CA 0.319 45.433 45.100 0.025 0.000 0.789 136 G HN 0.452 nan 8.290 nan 0.000 0.535 137 N N 0.850 118.883 118.700 -1.112 0.000 2.744 137 N HA 0.103 4.843 4.740 0.000 0.000 0.290 137 N C 1.565 176.735 175.510 -0.567 0.000 1.206 137 N CA -0.172 52.045 53.050 -1.389 0.000 1.119 137 N CB 0.205 37.818 38.487 -1.457 0.000 1.449 137 N HN 0.107 nan 8.380 nan 0.000 0.514 138 R N 1.430 121.727 120.500 -0.339 0.000 2.096 138 R HA -0.114 4.226 4.340 0.000 0.000 0.240 138 R C 2.028 178.225 176.300 -0.172 0.000 1.139 138 R CA 1.608 57.600 56.100 -0.180 0.000 0.952 138 R CB -0.075 30.165 30.300 -0.100 0.000 0.854 138 R HN 0.464 nan 8.270 nan 0.000 0.436 139 R N -0.573 119.798 120.500 -0.215 0.000 2.097 139 R HA -0.135 4.205 4.340 0.000 0.000 0.236 139 R C 2.231 178.476 176.300 -0.093 0.000 1.135 139 R CA 2.213 58.193 56.100 -0.200 0.000 0.934 139 R CB -0.412 29.693 30.300 -0.326 0.000 0.846 139 R HN 0.151 nan 8.270 nan 0.000 0.431 140 S N 0.421 116.084 115.700 -0.063 0.000 2.383 140 S HA -0.041 4.429 4.470 0.000 0.000 0.227 140 S C 1.842 176.538 174.600 0.160 0.000 1.026 140 S CA 1.024 59.329 58.200 0.176 0.000 0.981 140 S CB -0.115 63.151 63.200 0.111 0.000 0.818 140 S HN 0.264 nan 8.310 nan 0.000 0.472 141 L N 0.989 122.214 121.223 0.003 0.000 2.131 141 L HA -0.132 4.208 4.340 0.000 0.000 0.210 141 L C 2.687 179.562 176.870 0.007 0.000 1.092 141 L CA 1.154 55.998 54.840 0.007 0.000 0.759 141 L CB -0.618 41.407 42.059 -0.056 0.000 0.903 141 L HN 0.297 nan 8.230 nan 0.000 0.435 142 A N -0.353 122.453 122.820 -0.024 0.000 1.898 142 A HA -0.127 4.193 4.320 0.000 0.000 0.216 142 A C 2.372 179.927 177.584 -0.048 0.000 1.181 142 A CA 1.673 53.685 52.037 -0.042 0.000 0.620 142 A CB -0.746 18.216 19.000 -0.065 0.000 0.819 142 A HN 0.166 nan 8.150 nan 0.000 0.442 143 V N -0.127 119.757 119.914 -0.049 0.000 2.270 143 V HA -0.239 3.881 4.120 0.000 0.000 0.245 143 V C 3.093 179.104 176.094 -0.138 0.000 1.043 143 V CA 1.919 64.128 62.300 -0.152 0.000 1.014 143 V CB -1.263 30.373 31.823 -0.312 0.000 0.645 143 V HN 0.618 nan 8.190 nan 0.000 0.447 144 A N 0.035 122.857 122.820 0.004 0.000 1.927 144 A HA -0.257 4.063 4.320 0.000 0.000 0.220 144 A C 2.409 180.000 177.584 0.012 0.000 1.185 144 A CA 2.616 54.697 52.037 0.074 0.000 0.639 144 A CB -0.898 18.225 19.000 0.205 0.000 0.820 144 A HN 0.619 nan 8.150 nan 0.000 0.451 145 A N -0.793 122.026 122.820 -0.002 0.000 1.877 145 A HA -0.143 4.177 4.320 0.000 0.000 0.216 145 A C 2.256 179.819 177.584 -0.035 0.000 1.186 145 A CA 1.623 53.650 52.037 -0.016 0.000 0.620 145 A CB -0.464 18.523 19.000 -0.022 0.000 0.822 145 A HN 0.531 nan 8.150 nan 0.000 0.443 146 R N -0.733 119.734 120.500 -0.056 0.000 2.096 146 R HA -0.085 4.255 4.340 0.000 0.000 0.235 146 R C 1.892 178.151 176.300 -0.068 0.000 1.127 146 R CA 1.517 57.577 56.100 -0.065 0.000 0.968 146 R CB -0.344 29.905 30.300 -0.086 0.000 0.861 146 R HN 0.394 nan 8.270 nan 0.000 0.440 147 V N -1.000 118.862 119.914 -0.087 0.000 2.809 147 V HA 0.033 4.153 4.120 0.000 0.000 0.256 147 V C 1.391 177.462 176.094 -0.037 0.000 1.080 147 V CA 1.500 63.752 62.300 -0.080 0.000 1.102 147 V CB 0.159 31.908 31.823 -0.124 0.000 0.705 147 V HN 0.720 nan 8.190 nan 0.000 0.475 148 G N -0.299 108.488 108.800 -0.022 0.000 2.159 148 G HA2 -0.162 3.798 3.960 0.000 0.000 0.170 148 G HA3 -0.162 3.798 3.960 0.000 0.000 0.170 148 G C -0.042 174.866 174.900 0.013 0.000 1.007 148 G CA -0.367 44.730 45.100 -0.006 0.000 0.672 148 G HN 0.368 nan 8.290 nan 0.000 0.507 149 L N 2.703 123.942 121.223 0.027 0.000 2.313 149 L HA 0.485 4.825 4.340 0.000 0.000 0.282 149 L C 0.876 177.768 176.870 0.035 0.000 1.092 149 L CA 0.242 55.113 54.840 0.053 0.000 0.831 149 L CB 0.962 43.083 42.059 0.104 0.000 1.159 149 L HN 0.353 nan 8.230 nan 0.000 0.442 150 T N -0.645 113.925 114.554 0.025 0.000 2.823 150 T HA 0.270 4.620 4.350 0.000 0.000 0.279 150 T C -0.193 174.506 174.700 -0.001 0.000 0.998 150 T CA -0.926 61.178 62.100 0.007 0.000 0.994 150 T CB 1.897 70.764 68.868 -0.001 0.000 0.960 150 T HN 0.568 nan 8.240 nan 0.000 0.448 151 E N 1.256 121.446 120.200 -0.017 0.000 2.653 151 E HA -0.093 4.257 4.350 0.000 0.000 0.264 151 E C 0.570 177.144 176.600 -0.043 0.000 0.949 151 E CA 0.039 56.417 56.400 -0.038 0.000 0.953 151 E CB 0.399 30.066 29.700 -0.054 0.000 0.925 151 E HN 0.552 nan 8.360 nan 0.000 0.475 152 R N 2.195 122.659 120.500 -0.060 0.000 2.568 152 R HA 0.365 4.705 4.340 0.000 0.000 0.254 152 R C -0.398 175.849 176.300 -0.088 0.000 0.925 152 R CA 0.493 56.557 56.100 -0.059 0.000 1.025 152 R CB 1.132 31.409 30.300 -0.038 0.000 1.428 152 R HN 0.484 nan 8.270 nan 0.000 0.573 153 A N 0.880 123.625 122.820 -0.126 0.000 2.456 153 A HA 0.701 5.021 4.320 0.000 0.000 0.294 153 A C -1.479 175.992 177.584 -0.187 0.000 1.057 153 A CA -0.783 51.163 52.037 -0.152 0.000 0.623 153 A CB 1.181 20.079 19.000 -0.171 0.000 1.338 153 A HN 0.038 nan 8.150 nan 0.000 0.464 154 R N -0.880 119.511 120.500 -0.182 0.000 2.698 154 R HA 0.725 5.065 4.340 0.000 0.000 0.275 154 R C -1.626 174.568 176.300 -0.177 0.000 1.001 154 R CA -0.620 55.374 56.100 -0.178 0.000 0.896 154 R CB 2.073 32.295 30.300 -0.130 0.000 1.218 154 R HN 1.073 nan 8.270 nan 0.000 0.462 155 L N -1.622 119.492 121.223 -0.181 0.000 2.600 155 L HA 0.940 5.280 4.340 0.000 0.000 0.257 155 L C -1.112 175.687 176.870 -0.118 0.000 1.048 155 L CA -1.107 53.644 54.840 -0.149 0.000 0.869 155 L CB 1.626 43.563 42.059 -0.203 0.000 1.482 155 L HN 0.649 nan 8.230 nan 0.000 0.408 156 A N 0.255 123.018 122.820 -0.096 0.000 2.312 156 A HA 0.906 5.226 4.320 0.000 0.000 0.328 156 A C -0.626 176.860 177.584 -0.162 0.000 1.158 156 A CA -0.297 51.665 52.037 -0.125 0.000 0.821 156 A CB 1.521 20.474 19.000 -0.079 0.000 1.170 156 A HN 0.823 nan 8.150 nan 0.000 0.490 157 Q N -0.366 119.219 119.800 -0.358 0.000 2.648 157 Q HA 0.444 4.784 4.340 0.000 0.000 0.300 157 Q C -1.854 173.823 176.000 -0.539 0.000 0.954 157 Q CA -0.702 54.861 55.803 -0.400 0.000 0.757 157 Q CB 2.161 30.646 28.738 -0.421 0.000 1.482 157 Q HN 0.910 nan 8.270 nan 0.000 0.437 158 H N 0.965 119.801 119.070 -0.390 0.000 3.083 158 H HA 0.283 4.839 4.556 0.000 0.000 0.339 158 H C -1.778 173.525 175.328 -0.041 0.000 1.020 158 H CA -0.355 55.550 56.048 -0.237 0.000 1.360 158 H CB 0.754 30.453 29.762 -0.105 0.000 1.811 158 H HN 0.567 nan 8.280 nan 0.000 0.493 159 Y N 5.729 125.747 120.300 -0.469 0.000 2.326 159 Y HA 0.217 4.767 4.550 0.000 0.000 0.337 159 Y C -1.580 173.903 175.900 -0.695 0.000 1.023 159 Y CA -2.715 55.124 58.100 -0.435 0.000 1.143 159 Y CB 0.924 39.074 38.460 -0.518 0.000 1.183 159 Y HN 0.537 nan 8.280 nan 0.000 0.485 160 P HA -0.256 nan 4.420 nan 0.000 0.217 160 P C 1.495 178.803 177.300 0.014 0.000 1.151 160 P CA 2.220 65.339 63.100 0.031 0.000 0.849 160 P CB -0.013 31.765 31.700 0.129 0.000 0.787 161 H N -1.550 117.543 119.070 0.039 0.000 2.457 161 H HA 0.066 4.622 4.556 0.000 0.000 0.294 161 H C 0.627 175.975 175.328 0.033 0.000 1.064 161 H CA 0.522 56.593 56.048 0.037 0.000 1.330 161 H CB -0.401 29.376 29.762 0.025 0.000 1.395 161 H HN 0.025 nan 8.280 nan 0.000 0.541 162 R N 1.793 122.061 120.500 -0.386 0.000 2.582 162 R HA 0.098 4.438 4.340 0.000 0.000 0.271 162 R C -1.418 174.881 176.300 -0.001 0.000 1.078 162 R CA -1.430 54.553 56.100 -0.194 0.000 1.127 162 R CB 0.276 30.401 30.300 -0.292 0.000 1.038 162 R HN 0.264 nan 8.270 nan 0.000 0.500 163 P HA -0.015 nan 4.420 nan 0.000 0.220 163 P C 0.418 177.835 177.300 0.195 0.000 1.152 163 P CA 0.928 64.102 63.100 0.123 0.000 0.812 163 P CB 0.494 32.239 31.700 0.075 0.000 0.792 164 G N -0.620 108.304 108.800 0.206 0.000 2.827 164 G HA2 0.548 4.508 3.960 0.000 0.000 0.296 164 G HA3 0.548 4.508 3.960 0.000 0.000 0.296 164 G C -3.166 171.954 174.900 0.367 0.000 1.362 164 G CA -1.268 43.980 45.100 0.247 0.000 0.809 164 G HN -0.161 nan 8.290 nan 0.000 0.522 165 P HA 0.315 nan 4.420 nan 0.000 0.289 165 P C -1.040 176.304 177.300 0.073 0.000 1.299 165 P CA -0.023 63.133 63.100 0.093 0.000 0.766 165 P CB 1.007 32.701 31.700 -0.011 0.000 1.226 166 H N -3.639 115.411 119.070 -0.033 0.000 2.967 166 H HA 0.426 4.982 4.556 0.000 0.000 0.318 166 H C -1.159 174.157 175.328 -0.020 0.000 1.375 166 H CA -0.749 55.288 56.048 -0.018 0.000 1.132 166 H CB 1.002 30.747 29.762 -0.028 0.000 1.848 166 H HN 0.492 nan 8.280 nan 0.000 0.524 170 V N 6.169 125.923 119.914 -0.266 0.000 2.318 170 V HA 0.519 4.639 4.120 0.000 0.000 0.271 170 V C -0.178 175.845 176.094 -0.117 0.000 1.030 170 V CA -0.246 61.856 62.300 -0.331 0.000 0.844 170 V CB 1.148 32.656 31.823 -0.526 0.000 1.015 170 V HN 0.630 nan 8.190 nan 0.000 0.460 171 L N 4.366 125.588 121.223 -0.002 0.000 2.331 171 L HA 0.973 5.313 4.340 0.000 0.000 0.275 171 L C 0.639 177.563 176.870 0.090 0.000 1.022 171 L CA 0.175 55.041 54.840 0.043 0.000 0.812 171 L CB 1.909 44.015 42.059 0.079 0.000 1.257 171 L HN 0.723 nan 8.230 nan 0.000 0.435 172 G N 0.957 109.798 108.800 0.069 0.000 2.684 172 G HA2 0.677 4.637 3.960 0.000 0.000 0.290 172 G HA3 0.677 4.637 3.960 0.000 0.000 0.290 172 G C -2.035 172.902 174.900 0.063 0.000 1.425 172 G CA -0.551 44.599 45.100 0.083 0.000 0.822 172 G HN 0.479 nan 8.290 nan 0.000 0.482 173 K N -0.665 119.774 120.400 0.065 0.000 2.525 173 K HA 0.756 5.076 4.320 0.000 0.000 0.254 173 K C -0.842 175.783 176.600 0.042 0.000 0.934 173 K CA -0.499 55.815 56.287 0.046 0.000 0.802 173 K CB 2.188 34.715 32.500 0.046 0.000 1.295 173 K HN 1.036 nan 8.250 nan 0.000 0.433 174 A N 2.827 125.664 122.820 0.029 0.000 2.479 174 A HA 0.494 4.814 4.320 0.000 0.000 0.296 174 A C 0.202 177.795 177.584 0.017 0.000 1.121 174 A CA -0.765 51.287 52.037 0.025 0.000 0.743 174 A CB 1.498 20.512 19.000 0.023 0.000 1.323 174 A HN 0.914 nan 8.150 nan 0.000 0.415 175 R N -0.251 120.257 120.500 0.014 0.000 2.120 175 R HA 0.108 4.448 4.340 0.000 0.000 0.234 175 R C 0.655 176.959 176.300 0.007 0.000 1.123 175 R CA 1.638 57.742 56.100 0.008 0.000 0.975 175 R CB -0.086 30.218 30.300 0.006 0.000 0.866 175 R HN 0.867 nan 8.270 nan 0.000 0.446 176 A N 0.292 123.117 122.820 0.008 0.000 2.599 176 A HA 0.465 4.785 4.320 0.000 0.000 0.290 176 A C -1.670 175.919 177.584 0.008 0.000 1.101 176 A CA -0.737 51.304 52.037 0.007 0.000 0.674 176 A CB 1.554 20.557 19.000 0.006 0.000 1.277 176 A HN 0.038 nan 8.150 nan 0.000 0.419 177 E N 1.009 121.213 120.200 0.006 0.000 2.179 177 E HA 0.436 4.786 4.350 0.000 0.000 0.275 177 E C -0.870 175.734 176.600 0.006 0.000 0.945 177 E CA -0.529 55.875 56.400 0.007 0.000 0.792 177 E CB 1.098 30.800 29.700 0.005 0.000 1.125 177 E HN 0.471 nan 8.360 nan 0.000 0.397 178 E N 4.576 124.780 120.200 0.007 0.000 2.328 178 E HA 0.007 4.357 4.350 0.000 0.000 0.265 178 E C -1.688 174.915 176.600 0.005 0.000 1.057 178 E CA -1.247 55.157 56.400 0.006 0.000 0.916 178 E CB 0.327 30.032 29.700 0.007 0.000 0.993 178 E HN 0.424 nan 8.360 nan 0.000 0.446 179 P HA -0.107 nan 4.420 nan 0.000 0.214 179 P C 0.140 177.443 177.300 0.004 0.000 1.163 179 P CA 0.877 63.979 63.100 0.004 0.000 0.883 179 P CB 0.314 32.017 31.700 0.003 0.000 0.788 180 L N -0.370 120.856 121.223 0.004 0.000 2.264 180 L HA 0.490 4.830 4.340 0.000 0.000 0.289 180 L C 0.551 177.424 176.870 0.005 0.000 1.044 180 L CA 0.320 55.163 54.840 0.005 0.000 0.807 180 L CB 0.091 42.153 42.059 0.005 0.000 1.192 180 L HN 0.059 nan 8.230 nan 0.000 0.425 181 T N 0.920 115.477 114.554 0.006 0.000 2.802 181 T HA 0.506 4.856 4.350 0.000 0.000 0.311 181 T C -0.683 174.021 174.700 0.007 0.000 1.405 181 T CA -0.327 61.776 62.100 0.006 0.000 1.016 181 T CB 1.729 70.599 68.868 0.005 0.000 1.352 181 T HN 0.447 nan 8.240 nan 0.000 0.498 182 T N 3.247 117.805 114.554 0.007 0.000 2.794 182 T HA 0.496 4.847 4.350 0.000 0.000 0.280 182 T C 1.191 175.896 174.700 0.008 0.000 0.987 182 T CA -0.597 61.509 62.100 0.009 0.000 0.993 182 T CB 1.034 69.908 68.868 0.011 0.000 0.939 182 T HN 0.531 nan 8.240 nan 0.000 0.449 183 L N 1.630 122.859 121.223 0.010 0.000 2.463 183 L HA 0.554 4.894 4.340 0.000 0.000 0.219 183 L C 1.062 177.939 176.870 0.011 0.000 1.088 183 L CA 0.059 54.903 54.840 0.008 0.000 0.849 183 L CB 0.009 42.074 42.059 0.009 0.000 1.012 183 L HN 0.666 nan 8.230 nan 0.000 0.468 184 A N -0.677 122.154 122.820 0.019 0.000 2.601 184 A HA 0.714 5.034 4.320 0.000 0.000 0.291 184 A C -1.549 176.054 177.584 0.031 0.000 1.075 184 A CA -0.412 51.640 52.037 0.024 0.000 0.671 184 A CB 1.684 20.702 19.000 0.030 0.000 1.277 184 A HN -0.244 nan 8.150 nan 0.000 0.417 185 V N 2.414 122.349 119.914 0.036 0.000 2.488 185 V HA 0.395 4.515 4.120 0.000 0.000 0.293 185 V C -0.869 175.259 176.094 0.057 0.000 1.027 185 V CA -0.251 62.074 62.300 0.041 0.000 0.862 185 V CB 1.319 33.161 31.823 0.033 0.000 1.008 185 V HN 0.670 nan 8.190 nan 0.000 0.428 186 I N 3.526 124.137 120.570 0.068 0.000 2.328 186 I HA 0.387 4.557 4.170 0.000 0.000 0.287 186 I C 0.481 176.655 176.117 0.096 0.000 1.012 186 I CA -0.063 61.292 61.300 0.091 0.000 1.195 186 I CB 1.501 39.560 38.000 0.099 0.000 1.350 186 I HN 0.621 nan 8.210 nan 0.000 0.464 187 T N 4.265 118.878 114.554 0.099 0.000 2.875 187 T HA 0.284 4.634 4.350 0.000 0.000 0.284 187 T C -0.284 174.455 174.700 0.066 0.000 0.995 187 T CA -0.460 61.675 62.100 0.057 0.000 1.060 187 T CB 1.913 70.785 68.868 0.006 0.000 0.967 187 T HN 0.718 nan 8.240 nan 0.000 0.476 188 E N 3.832 124.059 120.200 0.044 0.000 2.216 188 E HA 0.442 4.792 4.350 0.000 0.000 0.279 188 E C -0.992 175.569 176.600 -0.065 0.000 0.997 188 E CA -0.744 55.692 56.400 0.059 0.000 0.817 188 E CB 0.810 30.594 29.700 0.139 0.000 1.096 188 E HN 0.643 nan 8.360 nan 0.000 0.393 189 L N 6.045 127.209 121.223 -0.099 0.000 2.298 189 L HA 0.407 4.747 4.340 0.000 0.000 0.284 189 L C -2.290 174.541 176.870 -0.064 0.000 1.013 189 L CA -2.434 52.248 54.840 -0.264 0.000 0.824 189 L CB 1.651 43.464 42.059 -0.411 0.000 1.221 189 L HN 0.420 nan 8.230 nan 0.000 0.418 190 P HA 0.169 nan 4.420 nan 0.000 0.276 190 P C -0.695 176.742 177.300 0.228 0.000 1.264 190 P CA -0.000 63.179 63.100 0.133 0.000 0.769 190 P CB 1.156 32.937 31.700 0.136 0.000 0.840 191 V N 5.358 125.357 119.914 0.141 0.000 2.789 191 V HA 0.285 4.405 4.120 0.000 0.000 0.311 191 V C 1.457 177.593 176.094 0.070 0.000 1.073 191 V CA -0.669 61.698 62.300 0.111 0.000 0.921 191 V CB 2.587 34.470 31.823 0.100 0.000 1.009 191 V HN 0.455 nan 8.190 nan 0.000 0.426 192 R N 1.121 121.648 120.500 0.045 0.000 2.061 192 R HA 0.012 4.352 4.340 0.000 0.000 0.230 192 R C 0.192 176.513 176.300 0.035 0.000 1.140 192 R CA 0.953 57.073 56.100 0.034 0.000 0.940 192 R CB 0.054 30.364 30.300 0.017 0.000 0.839 192 R HN 0.633 nan 8.270 nan 0.000 0.429 193 D N 1.045 121.463 120.400 0.030 0.000 2.473 193 D HA 0.129 4.769 4.640 0.000 0.000 0.226 193 D C 1.053 177.372 176.300 0.030 0.000 1.089 193 D CA -0.216 53.801 54.000 0.027 0.000 0.883 193 D CB 1.551 42.362 40.800 0.018 0.000 1.029 193 D HN -0.251 nan 8.370 nan 0.000 0.517 194 V N 3.582 123.516 119.914 0.034 0.000 2.255 194 V HA -0.265 3.855 4.120 0.000 0.000 0.247 194 V C 2.467 178.568 176.094 0.011 0.000 1.051 194 V CA 2.303 64.619 62.300 0.027 0.000 1.018 194 V CB -0.602 31.239 31.823 0.029 0.000 0.641 194 V HN 0.656 nan 8.190 nan 0.000 0.445 195 A N -0.164 122.662 122.820 0.010 0.000 1.908 195 A HA -0.164 4.156 4.320 0.000 0.000 0.218 195 A C 2.403 179.988 177.584 0.002 0.000 1.181 195 A CA 2.303 54.341 52.037 0.001 0.000 0.627 195 A CB -0.813 18.190 19.000 0.005 0.000 0.818 195 A HN 0.603 nan 8.150 nan 0.000 0.445 196 A N -1.419 121.406 122.820 0.009 0.000 1.898 196 A HA -0.061 4.259 4.320 0.000 0.000 0.216 196 A C 2.315 179.907 177.584 0.014 0.000 1.181 196 A CA 2.237 54.279 52.037 0.009 0.000 0.620 196 A CB -1.195 17.811 19.000 0.010 0.000 0.819 196 A HN 0.415 nan 8.150 nan 0.000 0.442 197 T N 0.335 114.902 114.554 0.023 0.000 2.708 197 T HA -0.077 4.273 4.350 0.000 0.000 0.266 197 T C 1.822 176.546 174.700 0.040 0.000 1.037 197 T CA 1.375 63.499 62.100 0.040 0.000 1.146 197 T CB -0.383 68.518 68.868 0.056 0.000 0.865 197 T HN 0.356 nan 8.240 nan 0.000 0.435 198 L N 0.324 121.557 121.223 0.017 0.000 2.013 198 L HA -0.172 4.168 4.340 0.000 0.000 0.212 198 L C 2.941 179.804 176.870 -0.011 0.000 1.073 198 L CA 1.278 56.113 54.840 -0.010 0.000 0.753 198 L CB -0.327 41.707 42.059 -0.041 0.000 0.890 198 L HN 0.076 nan 8.230 nan 0.000 0.432 199 R N -0.121 120.376 120.500 -0.006 0.000 2.083 199 R HA -0.150 4.190 4.340 0.000 0.000 0.237 199 R C 2.079 178.379 176.300 -0.000 0.000 1.137 199 R CA 1.290 57.385 56.100 -0.008 0.000 0.951 199 R CB -1.039 29.258 30.300 -0.006 0.000 0.851 199 R HN 0.293 nan 8.270 nan 0.000 0.434 200 L N 0.037 121.267 121.223 0.012 0.000 1.955 200 L HA -0.224 4.116 4.340 0.000 0.000 0.213 200 L C 1.994 178.883 176.870 0.031 0.000 1.072 200 L CA 1.876 56.728 54.840 0.021 0.000 0.755 200 L CB -0.615 41.462 42.059 0.030 0.000 0.888 200 L HN 0.039 nan 8.230 nan 0.000 0.432 201 V N 0.408 120.354 119.914 0.054 0.000 2.317 201 V HA -0.357 3.763 4.120 0.000 0.000 0.251 201 V C 2.449 178.556 176.094 0.021 0.000 1.065 201 V CA 2.283 64.628 62.300 0.075 0.000 1.049 201 V CB -0.591 31.312 31.823 0.133 0.000 0.651 201 V HN 0.520 nan 8.190 nan 0.000 0.450 202 E N -0.317 119.877 120.200 -0.010 0.000 2.077 202 E HA -0.196 4.154 4.350 0.000 0.000 0.193 202 E C 2.263 178.852 176.600 -0.019 0.000 0.989 202 E CA 1.357 57.737 56.400 -0.032 0.000 0.800 202 E CB -0.318 29.357 29.700 -0.042 0.000 0.746 202 E HN 0.654 nan 8.360 nan 0.000 0.452 203 A N 1.319 124.134 122.820 -0.008 0.000 1.832 203 A HA -0.007 4.313 4.320 0.000 0.000 0.214 203 A C 2.376 179.961 177.584 0.002 0.000 1.204 203 A CA 1.535 53.568 52.037 -0.007 0.000 0.606 203 A CB -0.843 18.152 19.000 -0.008 0.000 0.849 203 A HN 0.287 nan 8.150 nan 0.000 0.445 204 A N -0.784 122.045 122.820 0.016 0.000 1.930 204 A HA 0.109 4.429 4.320 0.000 0.000 0.217 204 A C 1.845 179.462 177.584 0.056 0.000 1.175 204 A CA 1.443 53.500 52.037 0.034 0.000 0.627 204 A CB -0.427 18.603 19.000 0.050 0.000 0.815 204 A HN 0.450 nan 8.150 nan 0.000 0.443 205 L N -1.218 120.035 121.223 0.050 0.000 2.728 205 L HA 0.273 4.613 4.340 0.000 0.000 0.238 205 L C 1.341 178.220 176.870 0.014 0.000 1.143 205 L CA 0.242 55.112 54.840 0.050 0.000 0.937 205 L CB -0.097 42.004 42.059 0.070 0.000 1.225 205 L HN 0.498 nan 8.230 nan 0.000 0.507 206 G N 1.546 110.346 108.800 0.000 0.000 2.356 206 G HA2 -0.268 3.693 3.960 0.000 0.000 0.296 206 G HA3 -0.268 3.693 3.960 0.000 0.000 0.296 206 G C 0.409 175.280 174.900 -0.048 0.000 1.022 206 G CA 0.454 45.541 45.100 -0.021 0.000 0.961 206 G HN 0.517 nan 8.290 nan 0.000 0.510 207 A N -0.432 122.350 122.820 -0.063 0.000 2.239 207 A HA 1.022 5.342 4.320 0.000 0.000 0.303 207 A C 0.604 178.117 177.584 -0.118 0.000 1.114 207 A CA 0.195 52.163 52.037 -0.115 0.000 0.871 207 A CB 0.715 19.614 19.000 -0.168 0.000 1.201 207 A HN 1.643 nan 8.150 nan 0.000 0.506 208 R N -1.190 119.218 120.500 -0.152 0.000 2.604 208 R HA 0.549 4.889 4.340 0.000 0.000 0.281 208 R C -1.396 174.804 176.300 -0.167 0.000 1.020 208 R CA -0.358 55.660 56.100 -0.138 0.000 0.899 208 R CB 0.619 30.842 30.300 -0.128 0.000 1.205 208 R HN 0.347 nan 8.270 nan 0.000 0.450 209 T N 2.741 117.208 114.554 -0.145 0.000 2.775 209 T HA 0.173 4.523 4.350 0.000 0.000 0.281 209 T C 1.433 176.044 174.700 -0.149 0.000 0.908 209 T CA 0.355 62.351 62.100 -0.173 0.000 1.123 209 T CB 0.975 69.765 68.868 -0.131 0.000 0.879 209 T HN 0.729 nan 8.240 nan 0.000 0.547 210 A N 4.162 126.861 122.820 -0.202 0.000 1.972 210 A HA 0.281 4.601 4.320 0.000 0.000 0.219 210 A C 0.603 178.219 177.584 0.053 0.000 1.169 210 A CA 0.963 52.943 52.037 -0.095 0.000 0.635 210 A CB -0.448 18.483 19.000 -0.116 0.000 0.810 210 A HN 0.873 nan 8.150 nan 0.000 0.446 211 F N -5.410 114.487 119.950 -0.089 0.000 2.842 211 F HA 0.662 5.189 4.527 0.000 0.000 0.319 211 F C -0.944 174.802 175.800 -0.089 0.000 1.159 211 F CA -1.285 56.675 58.000 -0.067 0.000 0.902 211 F CB 0.439 39.415 39.000 -0.039 0.000 1.311 211 F HN 0.422 nan 8.300 nan 0.000 0.453 212 A N 1.974 125.016 122.820 0.369 0.000 2.594 212 A HA 0.855 5.175 4.320 0.000 0.000 0.295 212 A C -2.032 175.719 177.584 0.279 0.000 1.071 212 A CA -0.767 51.393 52.037 0.205 0.000 0.685 212 A CB 1.626 20.655 19.000 0.049 0.000 1.285 212 A HN 0.917 nan 8.150 nan 0.000 0.405 213 I N 0.997 121.721 120.570 0.256 0.000 2.533 213 I HA 0.692 4.862 4.170 0.000 0.000 0.290 213 I C 0.507 176.722 176.117 0.165 0.000 1.056 213 I CA 0.185 61.621 61.300 0.226 0.000 1.057 213 I CB 0.701 38.895 38.000 0.323 0.000 1.240 213 I HN 1.604 nan 8.210 nan 0.000 0.423 214 G N 4.522 113.389 108.800 0.111 0.000 2.777 214 G HA2 -0.097 3.863 3.960 0.000 0.000 0.686 214 G HA3 -0.097 3.863 3.960 0.000 0.000 0.686 214 G C -1.286 173.653 174.900 0.065 0.000 1.177 214 G CA -0.736 44.415 45.100 0.084 0.000 0.775 214 G HN 0.803 nan 8.290 nan 0.000 0.613 215 D N 2.237 122.666 120.400 0.048 0.000 2.473 215 D HA 0.592 5.232 4.640 0.000 0.000 0.253 215 D C -1.174 175.145 176.300 0.031 0.000 1.233 215 D CA -0.916 53.105 54.000 0.036 0.000 0.908 215 D CB 1.195 42.013 40.800 0.030 0.000 1.170 215 D HN 0.414 nan 8.370 nan 0.000 0.558 216 P HA 0.289 nan 4.420 nan 0.000 0.269 216 P C -2.610 174.715 177.300 0.043 0.000 1.217 216 P CA -0.909 62.209 63.100 0.031 0.000 0.783 216 P CB -0.295 31.421 31.700 0.026 0.000 0.898 217 P HA -0.008 nan 4.420 nan 0.000 0.264 217 P C 0.255 177.600 177.300 0.075 0.000 1.183 217 P CA 0.476 63.609 63.100 0.055 0.000 0.763 217 P CB 0.524 32.240 31.700 0.027 0.000 0.807 218 E N 2.285 122.556 120.200 0.118 0.000 2.399 218 E HA 0.233 4.583 4.350 0.000 0.000 0.205 218 E C -0.718 176.032 176.600 0.251 0.000 0.906 218 E CA 0.000 56.489 56.400 0.148 0.000 0.998 218 E CB 0.307 30.089 29.700 0.136 0.000 1.002 218 E HN 0.327 nan 8.360 nan 0.000 0.501 219 F N 0.024 120.019 119.950 0.074 0.000 2.605 219 F HA 0.675 5.202 4.527 0.000 0.000 0.320 219 F C -1.589 174.269 175.800 0.097 0.000 1.159 219 F CA -0.569 57.486 58.000 0.092 0.000 0.999 219 F CB 1.265 40.342 39.000 0.128 0.000 1.258 219 F HN -0.049 nan 8.300 nan 0.000 0.464 220 A N 4.208 126.607 122.820 -0.703 0.000 2.583 220 A HA 0.756 5.076 4.320 0.000 0.000 0.289 220 A C -1.693 175.258 177.584 -1.055 0.000 1.151 220 A CA -0.738 50.855 52.037 -0.741 0.000 0.695 220 A CB 1.894 20.677 19.000 -0.362 0.000 1.290 220 A HN 0.793 nan 8.150 nan 0.000 0.419 221 E N 0.155 119.667 120.200 -1.146 0.000 2.246 221 E HA 0.635 4.985 4.350 0.000 0.000 0.266 221 E C -0.863 175.371 176.600 -0.610 0.000 0.880 221 E CA -0.721 55.130 56.400 -0.915 0.000 0.762 221 E CB 1.795 30.765 29.700 -1.217 0.000 1.180 221 E HN 1.067 nan 8.360 nan 0.000 0.416 222 A N 3.469 125.961 122.820 -0.546 0.000 2.256 222 A HA 0.705 5.025 4.320 0.000 0.000 0.317 222 A C -0.311 176.920 177.584 -0.588 0.000 1.318 222 A CA -0.276 51.425 52.037 -0.559 0.000 0.894 222 A CB 0.977 19.579 19.000 -0.664 0.000 1.165 222 A HN 0.652 nan 8.150 nan 0.000 0.525 223 A N 2.658 125.255 122.820 -0.372 0.000 2.320 223 A HA 0.553 4.873 4.320 0.000 0.000 0.287 223 A C 0.651 178.092 177.584 -0.239 0.000 1.181 223 A CA -0.460 51.418 52.037 -0.265 0.000 0.831 223 A CB 0.031 18.934 19.000 -0.162 0.000 1.102 223 A HN 0.909 nan 8.150 nan 0.000 0.513 224 L N 1.995 123.098 121.223 -0.199 0.000 2.599 224 L HA 0.091 4.431 4.340 0.000 0.000 0.230 224 L C 1.039 177.879 176.870 -0.050 0.000 1.141 224 L CA 0.843 55.606 54.840 -0.128 0.000 0.877 224 L CB -0.545 41.460 42.059 -0.090 0.000 1.009 224 L HN 0.886 nan 8.230 nan 0.000 0.447 225 T N -5.185 109.351 114.554 -0.030 0.000 2.903 225 T HA 0.383 4.733 4.350 0.000 0.000 0.299 225 T C -2.406 172.247 174.700 -0.079 0.000 1.093 225 T CA -1.672 60.449 62.100 0.035 0.000 1.002 225 T CB 2.264 71.272 68.868 0.234 0.000 1.127 225 T HN -0.269 nan 8.240 nan 0.000 0.488 226 P HA 0.197 nan 4.420 nan 0.000 0.253 226 P C -0.649 176.309 177.300 -0.570 0.000 1.260 226 P CA -0.171 62.653 63.100 -0.460 0.000 0.800 226 P CB -0.160 31.185 31.700 -0.592 0.000 1.162 227 W N -0.031 121.251 121.300 -0.031 0.000 2.332 227 W HA 0.330 4.990 4.660 0.000 0.000 0.351 227 W C 1.894 178.399 176.519 -0.022 0.000 1.195 227 W CA -0.468 56.863 57.345 -0.023 0.000 1.334 227 W CB -0.274 29.173 29.460 -0.022 0.000 1.206 227 W HN -0.299 nan 8.180 nan 0.000 0.637 228 S N 1.029 116.866 115.700 0.229 0.000 2.444 228 S HA -0.146 4.324 4.470 0.000 0.000 0.225 228 S C 0.845 175.508 174.600 0.105 0.000 1.042 228 S CA 1.519 59.795 58.200 0.125 0.000 1.132 228 S CB -0.842 62.425 63.200 0.112 0.000 1.099 228 S HN 0.558 nan 8.310 nan 0.000 0.417 229 A N -0.019 122.865 122.820 0.105 0.000 2.252 229 A HA 0.710 5.030 4.320 0.000 0.000 0.305 229 A C 0.484 178.117 177.584 0.081 0.000 1.097 229 A CA 0.130 52.210 52.037 0.072 0.000 0.849 229 A CB 0.511 19.540 19.000 0.049 0.000 1.142 229 A HN 1.100 nan 8.150 nan 0.000 0.499 230 G N -1.040 107.791 108.800 0.051 0.000 2.359 230 G HA2 0.373 4.333 3.960 0.000 0.000 0.314 230 G HA3 0.373 4.333 3.960 0.000 0.000 0.314 230 G C -3.439 171.474 174.900 0.021 0.000 1.364 230 G CA -0.740 44.388 45.100 0.046 0.000 0.978 230 G HN 0.641 nan 8.290 nan 0.000 0.615 231 P HA 0.281 nan 4.420 nan 0.000 0.261 231 P C 0.031 177.303 177.300 -0.046 0.000 1.165 231 P CA 0.568 63.671 63.100 0.005 0.000 0.759 231 P CB 0.273 31.980 31.700 0.013 0.000 0.772 232 R N 2.061 122.528 120.500 -0.054 0.000 2.828 232 R HA 0.566 4.906 4.340 0.000 0.000 0.280 232 R C -1.800 174.454 176.300 -0.077 0.000 1.020 232 R CA -0.755 55.230 56.100 -0.192 0.000 0.855 232 R CB 0.485 30.675 30.300 -0.182 0.000 1.278 232 R HN 0.350 nan 8.270 nan 0.000 0.495 233 F N -1.161 118.742 119.950 -0.078 0.000 2.664 233 F HA 0.774 5.301 4.527 0.000 0.000 0.317 233 F C -0.923 174.791 175.800 -0.143 0.000 1.108 233 F CA -1.457 56.495 58.000 -0.081 0.000 0.957 233 F CB 1.142 40.100 39.000 -0.071 0.000 1.365 233 F HN 0.553 nan 8.300 nan 0.000 0.475 234 R N 0.706 121.343 120.500 0.228 0.000 2.828 234 R HA 0.794 5.134 4.340 0.000 0.000 0.264 234 R C -1.731 174.608 176.300 0.065 0.000 1.022 234 R CA -0.959 55.137 56.100 -0.008 0.000 1.021 234 R CB 1.482 31.758 30.300 -0.039 0.000 1.163 234 R HN 0.483 nan 8.270 nan 0.000 0.494 235 L N 1.010 122.166 121.223 -0.110 0.000 2.362 235 L HA 0.693 5.033 4.340 0.000 0.000 0.275 235 L C -0.740 176.181 176.870 0.086 0.000 0.998 235 L CA -0.748 54.092 54.840 0.000 0.000 0.820 235 L CB 1.686 43.738 42.059 -0.012 0.000 1.270 235 L HN 0.809 nan 8.230 nan 0.000 0.415 236 A N 2.347 125.282 122.820 0.192 0.000 2.343 236 A HA 0.874 5.194 4.320 0.000 0.000 0.308 236 A C -0.258 177.425 177.584 0.165 0.000 1.092 236 A CA -0.489 51.723 52.037 0.292 0.000 0.751 236 A CB 1.341 20.512 19.000 0.287 0.000 1.203 236 A HN 0.807 nan 8.150 nan 0.000 0.452 237 A N 1.663 124.573 122.820 0.151 0.000 2.450 237 A HA 0.521 4.841 4.320 0.000 0.000 0.255 237 A C 0.281 177.914 177.584 0.082 0.000 1.096 237 A CA 0.183 52.280 52.037 0.100 0.000 0.778 237 A CB -0.344 18.709 19.000 0.089 0.000 1.031 237 A HN 1.958 nan 8.150 nan 0.000 0.494 238 V N 2.403 122.358 119.914 0.068 0.000 2.350 238 V HA 0.604 4.724 4.120 0.000 0.000 0.285 238 V C -2.015 174.103 176.094 0.040 0.000 1.014 238 V CA -1.634 60.698 62.300 0.054 0.000 0.831 238 V CB 0.784 32.642 31.823 0.058 0.000 1.000 238 V HN 0.842 nan 8.190 nan 0.000 0.433 239 P HA 0.447 nan 4.420 nan 0.000 0.312 239 P C 0.710 178.021 177.300 0.020 0.000 1.307 239 P CA 0.944 64.059 63.100 0.025 0.000 0.738 239 P CB 0.127 31.840 31.700 0.023 0.000 1.422 240 G N -0.222 108.587 108.800 0.015 0.000 2.791 240 G HA2 -0.123 3.837 3.960 0.000 0.000 0.256 240 G HA3 -0.123 3.837 3.960 0.000 0.000 0.256 240 G C -2.404 172.501 174.900 0.009 0.000 1.380 240 G CA -0.020 45.087 45.100 0.011 0.000 0.904 240 G HN 0.706 nan 8.290 nan 0.000 0.563 241 P HA 0.620 nan 4.420 nan 0.000 0.348 241 P C 0.436 177.738 177.300 0.002 0.000 1.286 241 P CA 0.973 64.075 63.100 0.003 0.000 0.781 241 P CB 0.157 31.858 31.700 0.002 0.000 1.688 242 G N 0.741 109.540 108.800 -0.002 0.000 3.391 242 G HA2 -0.044 3.916 3.960 0.000 0.000 0.675 242 G HA3 -0.044 3.916 3.960 0.000 0.000 0.675 242 G C -2.488 172.408 174.900 -0.007 0.000 0.899 242 G CA -0.638 44.461 45.100 -0.003 0.000 0.755 242 G HN 0.612 nan 8.290 nan 0.000 0.475 243 P HA 0.369 nan 4.420 nan 0.000 0.273 243 P C 0.908 178.194 177.300 -0.024 0.000 1.319 243 P CA -0.135 62.945 63.100 -0.033 0.000 0.885 243 P CB 0.508 32.182 31.700 -0.043 0.000 1.015 244 V N 1.711 121.620 119.914 -0.009 0.000 3.083 244 V HA -0.078 4.042 4.120 0.000 0.000 0.303 244 V C 0.956 177.067 176.094 0.028 0.000 1.151 244 V CA -0.238 62.078 62.300 0.027 0.000 1.275 244 V CB -0.416 31.455 31.823 0.080 0.000 0.950 244 V HN 0.493 nan 8.190 nan 0.000 0.506 245 E N 3.775 124.002 120.200 0.046 0.000 2.417 245 E HA 0.153 4.503 4.350 0.000 0.000 0.261 245 E C -2.190 174.469 176.600 0.098 0.000 1.000 245 E CA -1.319 55.109 56.400 0.046 0.000 0.919 245 E CB 0.445 30.168 29.700 0.038 0.000 0.955 245 E HN 0.630 nan 8.360 nan 0.000 0.455 246 P HA -0.060 nan 4.420 nan 0.000 0.267 246 P C -1.030 176.383 177.300 0.189 0.000 1.200 246 P CA -0.005 63.204 63.100 0.181 0.000 0.772 246 P CB 0.545 32.286 31.700 0.068 0.000 0.855 247 V N 4.279 124.348 119.914 0.258 0.000 2.472 247 V HA 0.381 4.501 4.120 0.000 0.000 0.290 247 V C 0.474 176.568 176.094 -0.001 0.000 1.037 247 V CA -0.463 61.836 62.300 -0.002 0.000 0.908 247 V CB 1.423 33.094 31.823 -0.252 0.000 0.985 247 V HN 0.378 nan 8.190 nan 0.000 0.454 248 R N 4.062 124.553 120.500 -0.014 0.000 2.229 248 R HA 0.686 5.026 4.340 0.000 0.000 0.332 248 R C -1.077 175.211 176.300 -0.019 0.000 0.989 248 R CA -0.129 55.968 56.100 -0.005 0.000 0.842 248 R CB 0.752 31.057 30.300 0.007 0.000 1.119 248 R HN 0.644 nan 8.270 nan 0.000 0.456 249 L N 2.310 123.518 121.223 -0.025 0.000 2.362 249 L HA 0.477 4.817 4.340 0.000 0.000 0.271 249 L C -0.641 176.248 176.870 0.032 0.000 1.002 249 L CA -1.031 53.800 54.840 -0.015 0.000 0.818 249 L CB 2.093 44.102 42.059 -0.083 0.000 1.298 249 L HN 0.635 nan 8.230 nan 0.000 0.420 250 H N 3.464 122.512 119.070 -0.036 0.000 2.539 250 H HA 0.551 5.107 4.556 0.000 0.000 0.332 250 H C -1.362 173.953 175.328 -0.022 0.000 1.031 250 H CA -0.456 55.571 56.048 -0.035 0.000 1.206 250 H CB 1.145 30.884 29.762 -0.037 0.000 1.446 250 H HN 0.392 nan 8.280 nan 0.000 0.496 251 L N 5.021 126.030 121.223 -0.357 0.000 2.276 251 L HA 0.288 4.629 4.340 0.000 0.000 0.286 251 L C -0.450 176.269 176.870 -0.251 0.000 1.024 251 L CA -0.881 53.843 54.840 -0.195 0.000 0.826 251 L CB 1.282 43.267 42.059 -0.123 0.000 1.211 251 L HN 0.647 nan 8.230 nan 0.000 0.422 252 D N 3.487 123.857 120.400 -0.051 0.000 2.325 252 D HA 0.434 5.074 4.640 0.000 0.000 0.251 252 D C -0.024 176.263 176.300 -0.022 0.000 1.196 252 D CA 0.294 54.297 54.000 0.004 0.000 0.866 252 D CB 1.915 42.763 40.800 0.080 0.000 1.101 252 D HN 0.582 nan 8.370 nan 0.000 0.476 253 A N 1.716 124.515 122.820 -0.036 0.000 2.330 253 A HA 0.792 5.112 4.320 0.000 0.000 0.329 253 A C -0.482 177.101 177.584 -0.003 0.000 1.135 253 A CA -0.704 51.323 52.037 -0.017 0.000 0.817 253 A CB 1.480 20.468 19.000 -0.021 0.000 1.269 253 A HN 0.508 nan 8.150 nan 0.000 0.469 254 A N 0.069 122.892 122.820 0.006 0.000 2.305 254 A HA 0.854 5.174 4.320 0.000 0.000 0.322 254 A C 0.629 178.224 177.584 0.018 0.000 1.187 254 A CA 0.360 52.400 52.037 0.005 0.000 0.825 254 A CB 0.231 19.237 19.000 0.009 0.000 1.164 254 A HN 2.837 nan 8.150 nan 0.000 0.498 255 G N 0.136 108.944 108.800 0.012 0.000 2.422 255 G HA2 0.385 4.345 3.960 0.000 0.000 0.607 255 G HA3 0.385 4.345 3.960 0.000 0.000 0.607 255 G C -0.072 174.840 174.900 0.019 0.000 1.270 255 G CA -0.049 45.064 45.100 0.022 0.000 0.992 255 G HN 2.130 nan 8.290 nan 0.000 0.499 256 T N -1.588 112.981 114.554 0.025 0.000 2.806 256 T HA 0.705 5.055 4.350 0.000 0.000 0.290 256 T C 1.677 176.412 174.700 0.058 0.000 0.966 256 T CA 0.687 62.798 62.100 0.017 0.000 1.060 256 T CB 1.548 70.419 68.868 0.005 0.000 0.927 256 T HN 2.233 nan 8.240 nan 0.000 0.485 257 A N 2.834 125.695 122.820 0.068 0.000 2.032 257 A HA -0.100 4.220 4.320 0.000 0.000 0.221 257 A C 2.018 179.689 177.584 0.144 0.000 1.165 257 A CA 1.703 53.840 52.037 0.167 0.000 0.645 257 A CB -0.875 18.214 19.000 0.148 0.000 0.807 257 A HN 0.902 nan 8.150 nan 0.000 0.453 258 D N -0.520 119.910 120.400 0.050 0.000 2.097 258 D HA -0.073 4.567 4.640 0.000 0.000 0.195 258 D C 2.351 178.684 176.300 0.054 0.000 0.989 258 D CA 1.569 55.583 54.000 0.023 0.000 0.827 258 D CB -0.211 40.587 40.800 -0.004 0.000 0.966 258 D HN 0.353 nan 8.370 nan 0.000 0.456 259 S N -0.201 115.529 115.700 0.050 0.000 2.343 259 S HA -0.081 4.389 4.470 0.000 0.000 0.219 259 S C 2.194 176.829 174.600 0.058 0.000 1.033 259 S CA 0.607 58.831 58.200 0.041 0.000 1.014 259 S CB -0.310 62.912 63.200 0.037 0.000 0.915 259 S HN 0.218 nan 8.310 nan 0.000 0.435 260 L N 0.954 122.248 121.223 0.119 0.000 2.043 260 L HA -0.221 4.119 4.340 0.000 0.000 0.212 260 L C 2.574 179.543 176.870 0.165 0.000 1.075 260 L CA 1.788 56.745 54.840 0.195 0.000 0.752 260 L CB -0.831 41.412 42.059 0.307 0.000 0.891 260 L HN 0.506 nan 8.230 nan 0.000 0.432 261 H N 0.522 119.513 119.070 -0.132 0.000 2.293 261 H HA -0.208 4.348 4.556 0.000 0.000 0.300 261 H C 2.479 177.596 175.328 -0.350 0.000 1.082 261 H CA 2.034 57.663 56.048 -0.698 0.000 1.308 261 H CB 0.195 29.514 29.762 -0.738 0.000 1.375 261 H HN 0.096 nan 8.280 nan 0.000 0.495 262 R N 1.425 121.803 120.500 -0.203 0.000 2.096 262 R HA -0.174 4.166 4.340 0.000 0.000 0.240 262 R C 2.747 178.940 176.300 -0.179 0.000 1.139 262 R CA 2.217 58.203 56.100 -0.189 0.000 0.952 262 R CB -0.833 29.433 30.300 -0.056 0.000 0.854 262 R HN 0.407 nan 8.270 nan 0.000 0.436 263 R N -0.283 120.158 120.500 -0.099 0.000 2.091 263 R HA -0.098 4.242 4.340 0.000 0.000 0.238 263 R C 2.008 178.264 176.300 -0.074 0.000 1.136 263 R CA 1.722 57.787 56.100 -0.059 0.000 0.959 263 R CB -0.512 29.784 30.300 -0.007 0.000 0.856 263 R HN 0.320 nan 8.270 nan 0.000 0.437 264 A N 0.598 123.361 122.820 -0.095 0.000 1.858 264 A HA -0.107 4.214 4.320 0.000 0.000 0.216 264 A C 2.310 179.806 177.584 -0.147 0.000 1.190 264 A CA 1.768 53.765 52.037 -0.067 0.000 0.617 264 A CB -0.765 18.236 19.000 0.002 0.000 0.827 264 A HN 0.218 nan 8.150 nan 0.000 0.443 265 V N 0.959 120.688 119.914 -0.308 0.000 2.231 265 V HA -0.297 3.823 4.120 0.000 0.000 0.248 265 V C 2.084 178.088 176.094 -0.150 0.000 1.054 265 V CA 2.420 64.556 62.300 -0.273 0.000 1.015 265 V CB -1.121 30.462 31.823 -0.399 0.000 0.638 265 V HN 0.503 nan 8.190 nan 0.000 0.444 266 D N 0.398 120.718 120.400 -0.135 0.000 2.311 266 D HA -0.084 4.556 4.640 0.000 0.000 0.212 266 D C 1.838 178.104 176.300 -0.058 0.000 0.972 266 D CA 1.367 55.318 54.000 -0.082 0.000 0.887 266 D CB -0.257 40.502 40.800 -0.069 0.000 0.915 266 D HN 0.513 nan 8.370 nan 0.000 0.497 267 A N -0.404 122.382 122.820 -0.058 0.000 2.251 267 A HA 0.421 4.741 4.320 0.000 0.000 0.209 267 A C 1.764 179.331 177.584 -0.028 0.000 1.187 267 A CA 0.799 52.816 52.037 -0.033 0.000 0.823 267 A CB -0.217 18.771 19.000 -0.019 0.000 0.846 267 A HN 0.208 nan 8.150 nan 0.000 0.486 268 G N -1.519 107.258 108.800 -0.040 0.000 2.176 268 G HA2 0.081 4.041 3.960 0.000 0.000 0.252 268 G HA3 0.081 4.041 3.960 0.000 0.000 0.252 268 G C 0.357 175.246 174.900 -0.019 0.000 1.024 268 G CA 0.465 45.547 45.100 -0.030 0.000 0.755 268 G HN 1.525 nan 8.290 nan 0.000 0.507 269 A N -0.380 122.429 122.820 -0.019 0.000 2.286 269 A HA 0.781 5.101 4.320 0.000 0.000 0.286 269 A C 0.855 178.442 177.584 0.005 0.000 1.097 269 A CA -0.535 51.504 52.037 0.005 0.000 0.821 269 A CB 0.553 19.570 19.000 0.029 0.000 1.076 269 A HN 0.344 nan 8.150 nan 0.000 0.490 270 R N 1.789 122.302 120.500 0.022 0.000 2.351 270 R HA 0.286 4.626 4.340 0.000 0.000 0.321 270 R C -1.101 175.234 176.300 0.059 0.000 1.182 270 R CA 0.135 56.252 56.100 0.027 0.000 1.011 270 R CB -0.649 29.664 30.300 0.022 0.000 1.048 270 R HN 0.446 nan 8.270 nan 0.000 0.490 271 V N 5.303 125.252 119.914 0.058 0.000 2.407 271 V HA 0.004 4.125 4.120 0.000 0.000 0.278 271 V C 1.609 177.779 176.094 0.126 0.000 1.037 271 V CA -0.543 61.830 62.300 0.122 0.000 0.900 271 V CB 1.621 33.474 31.823 0.050 0.000 0.983 271 V HN 0.686 nan 8.190 nan 0.000 0.459 272 D N 3.261 123.760 120.400 0.165 0.000 2.228 272 D HA 0.008 4.648 4.640 0.000 0.000 0.203 272 D C 0.651 177.017 176.300 0.110 0.000 0.988 272 D CA 1.551 55.625 54.000 0.124 0.000 0.864 272 D CB 0.405 41.284 40.800 0.131 0.000 0.928 272 D HN 0.939 nan 8.370 nan 0.000 0.469 273 G N -0.653 108.233 108.800 0.143 0.000 2.347 273 G HA2 0.166 4.126 3.960 0.000 0.000 0.321 273 G HA3 0.166 4.126 3.960 0.000 0.000 0.321 273 G C -3.014 171.899 174.900 0.020 0.000 1.412 273 G CA -0.796 44.361 45.100 0.094 0.000 0.990 273 G HN -0.019 nan 8.290 nan 0.000 0.637 274 P HA 0.136 nan 4.420 nan 0.000 0.271 274 P C -2.330 174.790 177.300 -0.301 0.000 1.197 274 P CA -0.159 62.638 63.100 -0.505 0.000 0.777 274 P CB -0.235 31.292 31.700 -0.289 0.000 0.827 275 P HA 0.003 nan 4.420 nan 0.000 0.267 275 P C -0.638 176.634 177.300 -0.046 0.000 1.205 275 P CA 0.246 63.321 63.100 -0.042 0.000 0.765 275 P CB 0.261 31.954 31.700 -0.012 0.000 0.828 276 V N 4.028 123.941 119.914 -0.002 0.000 2.398 276 V HA 0.452 4.572 4.120 0.000 0.000 0.286 276 V C 0.058 176.106 176.094 -0.077 0.000 1.026 276 V CA -1.167 61.109 62.300 -0.040 0.000 0.868 276 V CB 1.119 32.928 31.823 -0.023 0.000 0.982 276 V HN 0.380 nan 8.190 nan 0.000 0.443 277 R N 6.377 126.815 120.500 -0.104 0.000 2.351 277 R HA 0.367 4.707 4.340 0.000 0.000 0.318 277 R C 0.076 176.227 176.300 -0.249 0.000 1.055 277 R CA -0.129 55.882 56.100 -0.148 0.000 0.968 277 R CB 0.323 30.553 30.300 -0.117 0.000 0.974 277 R HN 0.837 nan 8.270 nan 0.000 0.439 278 R N 5.576 125.828 120.500 -0.414 0.000 2.536 278 R HA 0.209 4.549 4.340 0.000 0.000 0.279 278 R C -1.687 174.118 176.300 -0.826 0.000 1.001 278 R CA -1.997 53.621 56.100 -0.803 0.000 1.027 278 R CB 0.750 30.221 30.300 -1.381 0.000 1.096 278 R HN 0.548 nan 8.270 nan 0.000 0.502 279 P HA -0.190 nan 4.420 nan 0.000 0.216 279 P C 0.659 177.857 177.300 -0.170 0.000 1.157 279 P CA 1.671 64.576 63.100 -0.325 0.000 0.880 279 P CB -0.213 31.412 31.700 -0.124 0.000 0.791 280 W N -0.404 120.917 121.300 0.035 0.000 3.315 280 W HA 0.452 5.112 4.660 0.000 0.000 0.263 280 W C 0.732 177.282 176.519 0.052 0.000 1.336 280 W CA -0.108 57.260 57.345 0.039 0.000 1.544 280 W CB -1.618 27.861 29.460 0.031 0.000 1.068 280 W HN 0.141 nan 8.180 nan 0.000 0.741 281 G N 1.506 110.290 108.800 -0.026 0.000 2.333 281 G HA2 -0.298 3.662 3.960 0.000 0.000 0.296 281 G HA3 -0.298 3.662 3.960 0.000 0.000 0.296 281 G C 0.000 174.923 174.900 0.038 0.000 1.059 281 G CA -0.264 44.849 45.100 0.022 0.000 1.050 281 G HN 0.524 nan 8.290 nan 0.000 0.508 282 R N -0.774 119.677 120.500 -0.082 0.000 2.604 282 R HA 0.508 4.848 4.340 0.000 0.000 0.270 282 R C -0.809 175.449 176.300 -0.070 0.000 1.052 282 R CA -0.736 55.372 56.100 0.013 0.000 0.902 282 R CB 1.766 32.207 30.300 0.236 0.000 1.233 282 R HN 0.188 nan 8.270 nan 0.000 0.455 283 S N 1.991 117.678 115.700 -0.021 0.000 2.442 283 S HA 0.367 4.837 4.470 0.000 0.000 0.297 283 S C -0.648 173.974 174.600 0.036 0.000 1.131 283 S CA -0.704 57.484 58.200 -0.020 0.000 1.092 283 S CB 1.358 64.546 63.200 -0.020 0.000 0.998 283 S HN 0.427 nan 8.310 nan 0.000 0.478 284 E N 1.466 121.695 120.200 0.050 0.000 2.416 284 E HA 0.724 5.074 4.350 0.000 0.000 0.273 284 E C -1.326 175.360 176.600 0.144 0.000 0.935 284 E CA -0.957 55.470 56.400 0.046 0.000 0.784 284 E CB 2.014 31.752 29.700 0.063 0.000 1.301 284 E HN 0.554 nan 8.360 nan 0.000 0.454 285 F N -1.977 117.993 119.950 0.035 0.000 2.678 285 F HA 0.637 5.164 4.527 0.000 0.000 0.308 285 F C -1.809 174.025 175.800 0.056 0.000 1.118 285 F CA -1.120 56.910 58.000 0.049 0.000 0.959 285 F CB 0.680 39.732 39.000 0.085 0.000 1.305 285 F HN 0.186 nan 8.300 nan 0.000 0.443 286 V N 3.397 123.433 119.914 0.204 0.000 2.483 286 V HA 0.513 4.633 4.120 0.000 0.000 0.295 286 V C -0.146 176.059 176.094 0.185 0.000 1.035 286 V CA -0.737 61.616 62.300 0.088 0.000 0.896 286 V CB 1.778 33.644 31.823 0.072 0.000 0.986 286 V HN 0.749 nan 8.190 nan 0.000 0.447 287 I N 3.259 123.890 120.570 0.101 0.000 2.362 287 I HA 0.381 4.551 4.170 0.000 0.000 0.289 287 I C -0.069 176.084 176.117 0.060 0.000 0.994 287 I CA -0.024 61.346 61.300 0.118 0.000 1.158 287 I CB 1.857 39.926 38.000 0.115 0.000 1.315 287 I HN 0.614 nan 8.210 nan 0.000 0.451 288 T N 6.961 121.547 114.554 0.054 0.000 2.758 288 T HA 0.497 4.847 4.350 0.000 0.000 0.285 288 T C 0.045 174.751 174.700 0.011 0.000 0.981 288 T CA -0.585 61.531 62.100 0.027 0.000 0.965 288 T CB 0.872 69.752 68.868 0.020 0.000 0.927 288 T HN 0.264 nan 8.240 nan 0.000 0.448 289 L N 5.230 126.452 121.223 -0.001 0.000 2.395 289 L HA 0.241 4.581 4.340 0.000 0.000 0.269 289 L C -0.844 175.986 176.870 -0.067 0.000 1.133 289 L CA -2.198 52.632 54.840 -0.016 0.000 0.812 289 L CB 0.804 42.871 42.059 0.014 0.000 1.125 289 L HN 0.360 nan 8.230 nan 0.000 0.452 290 P HA -0.235 nan 4.420 nan 0.000 0.218 290 P C 0.608 177.840 177.300 -0.112 0.000 1.152 290 P CA 1.483 64.546 63.100 -0.062 0.000 0.857 290 P CB 0.035 31.712 31.700 -0.037 0.000 0.787 291 E N -1.330 118.755 120.200 -0.192 0.000 2.463 291 E HA 0.157 4.507 4.350 0.000 0.000 0.191 291 E C 1.516 177.852 176.600 -0.440 0.000 1.083 291 E CA 0.774 56.993 56.400 -0.301 0.000 0.872 291 E CB -0.608 28.886 29.700 -0.343 0.000 0.966 291 E HN 0.348 nan 8.360 nan 0.000 0.491 292 G N 1.756 110.371 108.800 -0.308 0.000 2.317 292 G HA2 -0.247 3.713 3.960 0.000 0.000 0.227 292 G HA3 -0.247 3.713 3.960 0.000 0.000 0.227 292 G C 0.255 175.064 174.900 -0.153 0.000 1.042 292 G CA -0.065 44.906 45.100 -0.214 0.000 0.623 292 G HN 0.434 nan 8.290 nan 0.000 0.509 293 H N 2.430 121.477 119.070 -0.039 0.000 3.140 293 H HA 0.333 4.889 4.556 0.000 0.000 0.316 293 H C 0.472 175.768 175.328 -0.053 0.000 0.986 293 H CA 0.937 56.949 56.048 -0.060 0.000 1.397 293 H CB 0.265 29.967 29.762 -0.100 0.000 1.377 293 H HN 0.624 nan 8.280 nan 0.000 0.585 294 E N 3.672 123.916 120.200 0.073 0.000 2.165 294 E HA 0.370 4.720 4.350 0.000 0.000 0.266 294 E C -0.275 176.324 176.600 -0.002 0.000 0.889 294 E CA -0.615 55.803 56.400 0.030 0.000 0.756 294 E CB 1.788 31.506 29.700 0.030 0.000 1.131 294 E HN 0.377 nan 8.360 nan 0.000 0.411 295 L N 2.784 123.994 121.223 -0.021 0.000 2.295 295 L HA 0.319 4.659 4.340 0.000 0.000 0.281 295 L C 0.328 177.138 176.870 -0.099 0.000 1.018 295 L CA -0.804 54.000 54.840 -0.060 0.000 0.841 295 L CB 1.258 43.281 42.059 -0.061 0.000 1.218 295 L HN 0.484 nan 8.230 nan 0.000 0.424 296 T N 1.707 116.188 114.554 -0.122 0.000 2.771 296 T HA 0.524 4.874 4.350 0.000 0.000 0.291 296 T C -0.231 174.229 174.700 -0.400 0.000 0.954 296 T CA -0.456 61.520 62.100 -0.206 0.000 1.045 296 T CB 1.161 69.988 68.868 -0.067 0.000 0.917 296 T HN 0.215 nan 8.240 nan 0.000 0.484 297 V N 5.544 125.103 119.914 -0.591 0.000 2.370 297 V HA 0.626 4.746 4.120 0.000 0.000 0.279 297 V C 0.409 176.202 176.094 -0.502 0.000 1.029 297 V CA -0.704 61.227 62.300 -0.614 0.000 0.870 297 V CB 1.186 32.529 31.823 -0.801 0.000 0.984 297 V HN 1.124 nan 8.190 nan 0.000 0.451 298 S N 4.030 119.526 115.700 -0.340 0.000 2.521 298 S HA 0.946 5.416 4.470 0.000 0.000 0.295 298 S C -0.591 173.988 174.600 -0.036 0.000 1.098 298 S CA -0.249 57.880 58.200 -0.118 0.000 0.999 298 S CB 2.125 65.350 63.200 0.041 0.000 1.034 298 S HN 1.316 nan 8.310 nan 0.000 0.483 299 A N 3.279 126.107 122.820 0.013 0.000 2.515 299 A HA 0.884 5.204 4.320 0.000 0.000 0.296 299 A C -2.440 175.154 177.584 0.018 0.000 1.094 299 A CA -2.082 49.966 52.037 0.017 0.000 0.718 299 A CB 0.712 19.724 19.000 0.020 0.000 1.307 299 A HN 0.551 nan 8.150 nan 0.000 0.408 300 P HA -0.131 nan 4.420 nan 0.000 0.216 300 P C 0.477 177.742 177.300 -0.059 0.000 1.157 300 P CA 2.353 65.452 63.100 -0.003 0.000 0.880 300 P CB -0.172 31.510 31.700 -0.031 0.000 0.791 301 V N 0.000 119.844 119.914 -0.116 0.000 2.409 301 V HA 0.000 4.120 4.120 0.000 0.000 0.244 301 V CA 0.000 62.174 62.300 -0.209 0.000 1.235 301 V CB 0.000 31.571 31.823 -0.419 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556