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 2q85_1_A DATA FIRST_RESID 2 DATA SEQUENCE NHSLKPWNTF GIDHNAQHIV CAEDEQQLLN AWQYATAEGQ PVLILGEGSN DATA SEQUENCE VLFLEDYRGT VIINRIKGIE IHDEPDAWYL HVGAGENWHR LVKYTLQEGM DATA SEQUENCE PGLENLALIP GCVGSSPIQN IGAYGVELQR VCAYVDSVEL ATGKQVRLTA DATA SEQUENCE KECRFGYRDS IFKHEYQDRF AIVAVGLRLP KEWQPVLTYG DLTRLDPTTV DATA SEQUENCE TPQQVFNAVC HMRTTKLPDP KVNGNAGSFF KNPVVSAETA KALLSQFPTA DATA SEQUENCE PNYPQADGSV KLAAGWLIDQ CQLKGMQIGG AAVHRQQALV LINEDNAKSE DATA SEQUENCE DVVQLAHHVR QKVGEKFNVW LEPEVRFIGA SGEVSAVETI S 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.301 175.510 -0.348 0.000 1.280 2 N CA 0.000 52.909 53.050 -0.234 0.000 0.885 2 N CB 0.000 38.328 38.487 -0.265 0.000 1.341 3 H N 0.254 119.350 119.070 0.042 0.000 2.489 3 H HA 0.519 4.883 4.556 -0.321 0.000 0.343 3 H C -0.315 175.041 175.328 0.048 0.000 1.086 3 H CA -0.438 55.640 56.048 0.049 0.000 1.198 3 H CB 1.796 31.581 29.762 0.038 0.000 1.490 3 H HN 0.017 nan 8.280 nan 0.000 0.504 4 S N 2.580 118.383 115.700 0.172 0.000 2.533 4 S HA 0.049 4.326 4.470 -0.321 0.000 0.282 4 S C 0.981 175.690 174.600 0.181 0.000 1.304 4 S CA -0.504 57.768 58.200 0.119 0.000 1.063 4 S CB 0.221 63.472 63.200 0.085 0.000 0.881 4 S HN 0.622 nan 8.310 nan 0.000 0.493 5 L N 4.840 126.111 121.223 0.081 0.000 2.592 5 L HA 0.206 4.353 4.340 -0.321 0.000 0.227 5 L C 2.284 179.247 176.870 0.155 0.000 1.127 5 L CA 0.076 54.976 54.840 0.099 0.000 0.884 5 L CB -0.240 41.592 42.059 -0.380 0.000 1.065 5 L HN 0.704 nan 8.230 nan 0.000 0.457 6 K N 1.432 121.883 120.400 0.084 0.000 2.063 6 K HA -0.150 3.978 4.320 -0.321 0.000 0.208 6 K C -0.631 175.966 176.600 -0.006 0.000 1.048 6 K CA 1.418 57.733 56.287 0.046 0.000 0.928 6 K CB -0.483 32.022 32.500 0.008 0.000 0.713 6 K HN 0.200 nan 8.250 nan 0.000 0.442 7 P HA -0.086 nan 4.420 nan 0.000 0.229 7 P C -0.294 176.724 177.300 -0.469 0.000 1.160 7 P CA 0.895 63.766 63.100 -0.383 0.000 0.777 7 P CB -0.030 31.289 31.700 -0.635 0.000 0.814 8 W N 0.911 122.240 121.300 0.049 0.000 3.223 8 W HA 0.234 4.700 4.660 -0.322 0.000 0.389 8 W C 0.096 176.702 176.519 0.146 0.000 1.118 8 W CA -0.508 56.881 57.345 0.074 0.000 1.902 8 W CB -0.634 28.857 29.460 0.051 0.000 1.094 8 W HN 0.040 nan 8.180 nan 0.000 0.666 9 N N -2.074 116.792 118.700 0.277 0.000 2.324 9 N HA 0.229 4.776 4.740 -0.321 0.000 0.285 9 N C 0.541 176.152 175.510 0.168 0.000 1.076 9 N CA -0.379 52.830 53.050 0.266 0.000 0.864 9 N CB 1.636 40.367 38.487 0.406 0.000 1.632 9 N HN -0.125 nan 8.380 nan 0.000 0.478 10 T N -1.785 112.843 114.554 0.124 0.000 3.055 10 T HA -0.043 4.115 4.350 -0.321 0.000 0.265 10 T C 0.921 175.659 174.700 0.064 0.000 1.111 10 T CA 0.550 62.682 62.100 0.053 0.000 1.118 10 T CB -0.476 68.387 68.868 -0.008 0.000 0.909 10 T HN 0.440 nan 8.240 nan 0.000 0.501 11 F N 2.558 122.534 119.950 0.043 0.000 2.293 11 F HA 0.281 4.620 4.527 -0.313 0.000 0.300 11 F C 2.037 177.858 175.800 0.035 0.000 1.086 11 F CA 0.363 58.388 58.000 0.041 0.000 1.375 11 F CB -0.622 38.409 39.000 0.052 0.000 1.045 11 F HN 0.456 nan 8.300 nan 0.000 0.516 12 G N 0.668 109.619 108.800 0.252 0.000 2.137 12 G HA2 -0.241 3.526 3.960 -0.321 0.000 0.237 12 G HA3 -0.241 3.526 3.960 -0.321 0.000 0.237 12 G C 0.156 175.122 174.900 0.110 0.000 1.002 12 G CA -0.001 45.185 45.100 0.143 0.000 0.702 12 G HN 0.136 nan 8.290 nan 0.000 0.515 13 I N 1.079 121.729 120.570 0.134 0.000 2.471 13 I HA 0.216 4.193 4.170 -0.321 0.000 0.286 13 I C 0.071 176.173 176.117 -0.025 0.000 1.079 13 I CA -0.358 60.957 61.300 0.025 0.000 1.398 13 I CB 1.295 39.335 38.000 0.067 0.000 1.403 13 I HN 0.054 nan 8.210 nan 0.000 0.530 14 D N 6.860 127.164 120.400 -0.161 0.000 2.557 14 D HA 0.185 4.633 4.640 -0.321 0.000 0.236 14 D C -0.120 176.028 176.300 -0.252 0.000 1.154 14 D CA -0.130 53.785 54.000 -0.142 0.000 0.985 14 D CB 0.091 40.832 40.800 -0.098 0.000 1.010 14 D HN 0.331 nan 8.370 nan 0.000 0.516 15 H N 0.903 119.953 119.070 -0.033 0.000 2.676 15 H HA 0.446 4.809 4.556 -0.321 0.000 0.352 15 H C 0.196 175.471 175.328 -0.089 0.000 1.193 15 H CA -0.615 55.400 56.048 -0.055 0.000 1.243 15 H CB 1.351 31.082 29.762 -0.051 0.000 1.751 15 H HN 0.242 nan 8.280 nan 0.000 0.567 16 N N -0.161 118.600 118.700 0.101 0.000 2.466 16 N HA 0.536 5.083 4.740 -0.321 0.000 0.294 16 N C -0.765 174.765 175.510 0.033 0.000 1.129 16 N CA -0.493 52.583 53.050 0.044 0.000 0.931 16 N CB 2.074 40.583 38.487 0.038 0.000 1.193 16 N HN 0.619 nan 8.380 nan 0.000 0.500 17 A N 0.648 123.505 122.820 0.061 0.000 2.386 17 A HA 0.310 4.438 4.320 -0.321 0.000 0.311 17 A C 0.860 178.547 177.584 0.172 0.000 1.068 17 A CA -0.517 51.593 52.037 0.122 0.000 0.743 17 A CB 1.328 20.377 19.000 0.082 0.000 1.258 17 A HN 0.656 nan 8.150 nan 0.000 0.429 18 Q N -0.229 119.666 119.800 0.158 0.000 2.112 18 Q HA -0.164 3.983 4.340 -0.321 0.000 0.206 18 Q C -0.097 176.117 176.000 0.357 0.000 0.987 18 Q CA 1.940 57.842 55.803 0.165 0.000 0.858 18 Q CB -0.060 28.726 28.738 0.081 0.000 0.905 18 Q HN 0.767 nan 8.270 nan 0.000 0.420 19 H N -1.908 117.269 119.070 0.178 0.000 3.086 19 H HA 0.448 4.812 4.556 -0.320 0.000 0.353 19 H C -1.747 173.543 175.328 -0.063 0.000 1.134 19 H CA -0.550 55.553 56.048 0.092 0.000 1.248 19 H CB 0.929 30.734 29.762 0.071 0.000 1.878 19 H HN -0.063 nan 8.280 nan 0.000 0.527 20 I N 5.441 125.589 120.570 -0.704 0.000 2.466 20 I HA 0.498 4.476 4.170 -0.321 0.000 0.289 20 I C -0.704 174.981 176.117 -0.720 0.000 1.026 20 I CA -1.237 59.681 61.300 -0.636 0.000 1.078 20 I CB 1.887 39.498 38.000 -0.648 0.000 1.249 20 I HN 0.407 nan 8.210 nan 0.000 0.429 21 V N 2.001 121.615 119.914 -0.499 0.000 2.760 21 V HA 0.530 4.458 4.120 -0.321 0.000 0.309 21 V C -0.571 175.368 176.094 -0.257 0.000 1.077 21 V CA -0.680 61.417 62.300 -0.338 0.000 0.910 21 V CB 1.425 33.138 31.823 -0.183 0.000 1.008 21 V HN 0.832 nan 8.190 nan 0.000 0.424 22 C N 4.549 123.740 119.300 -0.182 0.000 2.265 22 C HA 0.809 5.077 4.460 -0.321 0.000 0.332 22 C C 1.058 176.021 174.990 -0.045 0.000 1.248 22 C CA 0.023 58.977 59.018 -0.106 0.000 1.727 22 C CB -0.099 27.618 27.740 -0.038 0.000 2.348 22 C HN 1.201 nan 8.230 nan 0.000 0.519 23 A N 3.485 126.289 122.820 -0.027 0.000 2.302 23 A HA 0.356 4.484 4.320 -0.321 0.000 0.295 23 A C 1.103 178.695 177.584 0.013 0.000 1.235 23 A CA -0.051 51.988 52.037 0.003 0.000 0.876 23 A CB 0.274 19.285 19.000 0.018 0.000 1.133 23 A HN 0.885 nan 8.150 nan 0.000 0.533 24 E N 1.265 121.474 120.200 0.015 0.000 2.299 24 E HA -0.022 4.136 4.350 -0.321 0.000 0.193 24 E C -0.048 176.566 176.600 0.024 0.000 0.998 24 E CA 0.802 57.214 56.400 0.019 0.000 0.851 24 E CB 0.341 30.051 29.700 0.016 0.000 0.795 24 E HN 0.932 nan 8.360 nan 0.000 0.492 25 D N -1.225 119.191 120.400 0.027 0.000 2.626 25 D HA 0.003 4.450 4.640 -0.321 0.000 0.278 25 D C 0.715 177.038 176.300 0.038 0.000 1.211 25 D CA -0.520 53.500 54.000 0.034 0.000 0.903 25 D CB 1.174 41.993 40.800 0.032 0.000 1.408 25 D HN -0.150 nan 8.370 nan 0.000 0.454 26 E N -0.323 119.903 120.200 0.044 0.000 2.085 26 E HA -0.313 3.844 4.350 -0.321 0.000 0.194 26 E C 1.495 178.119 176.600 0.041 0.000 0.994 26 E CA 1.554 57.981 56.400 0.046 0.000 0.801 26 E CB 0.143 29.875 29.700 0.053 0.000 0.743 26 E HN 0.355 nan 8.360 nan 0.000 0.453 27 Q N 0.644 120.467 119.800 0.038 0.000 2.123 27 Q HA -0.149 3.998 4.340 -0.321 0.000 0.199 27 Q C 1.972 177.998 176.000 0.044 0.000 0.966 27 Q CA 1.703 57.528 55.803 0.037 0.000 0.845 27 Q CB -0.100 28.656 28.738 0.030 0.000 0.907 27 Q HN 0.393 nan 8.270 nan 0.000 0.439 28 Q N -0.506 119.318 119.800 0.040 0.000 2.119 28 Q HA -0.141 4.006 4.340 -0.321 0.000 0.201 28 Q C 2.002 178.039 176.000 0.062 0.000 0.972 28 Q CA 1.198 57.026 55.803 0.041 0.000 0.847 28 Q CB -0.116 28.639 28.738 0.028 0.000 0.903 28 Q HN 0.535 nan 8.270 nan 0.000 0.433 29 L N 0.070 121.332 121.223 0.065 0.000 2.056 29 L HA -0.188 3.960 4.340 -0.321 0.000 0.207 29 L C 1.907 178.860 176.870 0.138 0.000 1.078 29 L CA 0.782 55.676 54.840 0.091 0.000 0.749 29 L CB -0.114 41.988 42.059 0.072 0.000 0.901 29 L HN 0.261 nan 8.230 nan 0.000 0.433 30 L N 0.283 121.565 121.223 0.098 0.000 2.093 30 L HA -0.180 3.967 4.340 -0.321 0.000 0.208 30 L C 2.320 179.295 176.870 0.175 0.000 1.085 30 L CA 1.392 56.295 54.840 0.105 0.000 0.755 30 L CB -1.191 40.889 42.059 0.034 0.000 0.904 30 L HN 0.334 nan 8.230 nan 0.000 0.435 31 N N -0.222 118.556 118.700 0.131 0.000 2.106 31 N HA -0.104 4.444 4.740 -0.321 0.000 0.188 31 N C 1.850 177.463 175.510 0.170 0.000 1.029 31 N CA 1.477 54.604 53.050 0.128 0.000 0.848 31 N CB -0.356 38.172 38.487 0.069 0.000 1.007 31 N HN 0.332 nan 8.380 nan 0.000 0.423 32 A N -0.516 122.402 122.820 0.163 0.000 2.070 32 A HA -0.131 3.996 4.320 -0.321 0.000 0.220 32 A C 2.130 179.851 177.584 0.228 0.000 1.159 32 A CA 0.830 52.975 52.037 0.182 0.000 0.656 32 A CB -0.857 18.226 19.000 0.137 0.000 0.800 32 A HN 0.485 nan 8.150 nan 0.000 0.453 33 W N 0.073 121.420 121.300 0.079 0.000 2.413 33 W HA -0.142 4.325 4.660 -0.322 0.000 0.315 33 W C 2.517 179.075 176.519 0.064 0.000 1.186 33 W CA 1.927 59.309 57.345 0.062 0.000 1.326 33 W CB -0.285 29.196 29.460 0.034 0.000 1.153 33 W HN 0.449 nan 8.180 nan 0.000 0.489 34 Q N -1.101 118.950 119.800 0.418 0.000 2.096 34 Q HA -0.334 3.813 4.340 -0.321 0.000 0.204 34 Q C 2.236 178.308 176.000 0.120 0.000 0.982 34 Q CA 2.210 58.180 55.803 0.279 0.000 0.850 34 Q CB -0.800 28.091 28.738 0.256 0.000 0.901 34 Q HN 0.447 nan 8.270 nan 0.000 0.422 35 Y N 0.145 120.457 120.300 0.020 0.000 2.089 35 Y HA -0.217 4.140 4.550 -0.321 0.000 0.282 35 Y C 2.129 177.981 175.900 -0.080 0.000 1.139 35 Y CA 1.848 59.935 58.100 -0.022 0.000 1.123 35 Y CB -0.775 37.681 38.460 -0.006 0.000 0.980 35 Y HN 0.224 nan 8.280 nan 0.000 0.493 36 A N -0.995 121.769 122.820 -0.093 0.000 1.933 36 A HA -0.189 3.939 4.320 -0.321 0.000 0.218 36 A C 2.218 179.604 177.584 -0.330 0.000 1.175 36 A CA 2.305 54.206 52.037 -0.227 0.000 0.628 36 A CB -1.321 17.605 19.000 -0.124 0.000 0.814 36 A HN 0.530 nan 8.150 nan 0.000 0.444 37 T N 0.073 114.377 114.554 -0.418 0.000 2.867 37 T HA 0.060 4.218 4.350 -0.321 0.000 0.268 37 T C 2.080 176.614 174.700 -0.276 0.000 1.057 37 T CA 1.303 63.113 62.100 -0.482 0.000 1.136 37 T CB -0.278 68.108 68.868 -0.803 0.000 0.874 37 T HN 0.577 nan 8.240 nan 0.000 0.466 38 A N 1.271 123.960 122.820 -0.218 0.000 2.067 38 A HA 0.008 4.136 4.320 -0.321 0.000 0.217 38 A C 2.134 179.582 177.584 -0.226 0.000 1.156 38 A CA 0.762 52.696 52.037 -0.170 0.000 0.683 38 A CB -0.128 18.804 19.000 -0.114 0.000 0.808 38 A HN 0.260 nan 8.150 nan 0.000 0.455 39 E N -0.890 119.116 120.200 -0.323 0.000 2.481 39 E HA 0.114 4.271 4.350 -0.321 0.000 0.195 39 E C 1.143 177.612 176.600 -0.218 0.000 1.047 39 E CA 0.666 56.879 56.400 -0.311 0.000 0.867 39 E CB -0.144 29.301 29.700 -0.425 0.000 0.858 39 E HN 0.760 nan 8.360 nan 0.000 0.513 40 G N 1.930 110.607 108.800 -0.204 0.000 2.137 40 G HA2 -0.285 3.482 3.960 -0.321 0.000 0.237 40 G HA3 -0.285 3.482 3.960 -0.321 0.000 0.237 40 G C 0.053 174.850 174.900 -0.172 0.000 1.002 40 G CA 0.104 45.105 45.100 -0.166 0.000 0.702 40 G HN 0.265 nan 8.290 nan 0.000 0.515 41 Q N 0.032 119.709 119.800 -0.204 0.000 2.235 41 Q HA 0.495 4.643 4.340 -0.321 0.000 0.256 41 Q C -2.355 173.524 176.000 -0.201 0.000 0.951 41 Q CA -1.943 53.746 55.803 -0.190 0.000 0.890 41 Q CB 1.835 30.474 28.738 -0.165 0.000 1.279 41 Q HN 0.199 nan 8.270 nan 0.000 0.444 42 P HA 0.107 nan 4.420 nan 0.000 0.274 42 P C -1.148 176.155 177.300 0.006 0.000 1.231 42 P CA -0.248 62.788 63.100 -0.108 0.000 0.790 42 P CB 0.688 32.315 31.700 -0.122 0.000 0.951 43 V N 3.112 123.057 119.914 0.052 0.000 2.531 43 V HA 0.358 4.285 4.120 -0.321 0.000 0.301 43 V C -0.404 175.810 176.094 0.199 0.000 1.034 43 V CA -0.609 61.752 62.300 0.102 0.000 0.865 43 V CB 1.651 33.399 31.823 -0.124 0.000 0.995 43 V HN 0.349 nan 8.190 nan 0.000 0.424 44 L N 6.246 127.552 121.223 0.137 0.000 2.305 44 L HA 0.610 4.758 4.340 -0.321 0.000 0.284 44 L C -0.517 176.354 176.870 0.000 0.000 1.013 44 L CA -0.160 54.677 54.840 -0.004 0.000 0.819 44 L CB 1.276 43.123 42.059 -0.354 0.000 1.227 44 L HN 0.431 nan 8.230 nan 0.000 0.417 45 I N 6.623 127.223 120.570 0.049 0.000 2.337 45 I HA 0.238 4.215 4.170 -0.321 0.000 0.291 45 I C 0.015 176.136 176.117 0.006 0.000 1.046 45 I CA 0.027 61.353 61.300 0.043 0.000 1.324 45 I CB 0.490 38.538 38.000 0.079 0.000 1.409 45 I HN 0.557 nan 8.210 nan 0.000 0.494 46 L N 4.945 126.163 121.223 -0.008 0.000 2.322 46 L HA 0.676 4.823 4.340 -0.321 0.000 0.269 46 L C 0.952 177.836 176.870 0.023 0.000 1.012 46 L CA -0.338 54.505 54.840 0.006 0.000 0.815 46 L CB 2.243 44.318 42.059 0.026 0.000 1.295 46 L HN 0.693 nan 8.230 nan 0.000 0.438 47 G N -0.310 108.514 108.800 0.041 0.000 3.198 47 G HA2 0.070 3.837 3.960 -0.321 0.000 0.203 47 G HA3 0.070 3.837 3.960 -0.321 0.000 0.203 47 G C 0.511 175.479 174.900 0.112 0.000 1.950 47 G CA 0.022 45.157 45.100 0.059 0.000 0.798 47 G HN 0.644 nan 8.290 nan 0.000 0.720 48 E N -0.248 120.013 120.200 0.102 0.000 2.479 48 E HA 0.262 4.420 4.350 -0.321 0.000 0.193 48 E C 1.442 178.122 176.600 0.133 0.000 1.049 48 E CA 0.409 56.885 56.400 0.126 0.000 0.870 48 E CB -0.034 29.721 29.700 0.092 0.000 0.944 48 E HN 0.703 nan 8.360 nan 0.000 0.492 49 G N 1.331 110.200 108.800 0.116 0.000 2.198 49 G HA2 -0.345 3.422 3.960 -0.321 0.000 0.260 49 G HA3 -0.345 3.422 3.960 -0.321 0.000 0.260 49 G C 0.829 175.775 174.900 0.077 0.000 1.025 49 G CA 0.729 45.901 45.100 0.119 0.000 0.769 49 G HN 0.419 nan 8.290 nan 0.000 0.507 50 S N -1.546 114.176 115.700 0.037 0.000 2.593 50 S HA 0.197 4.474 4.470 -0.321 0.000 0.217 50 S C 0.804 175.392 174.600 -0.021 0.000 0.966 50 S CA 0.641 58.846 58.200 0.008 0.000 0.914 50 S CB 0.203 63.402 63.200 -0.003 0.000 0.776 50 S HN 0.554 nan 8.310 nan 0.000 0.523 51 N N 0.938 119.622 118.700 -0.027 0.000 2.636 51 N HA 0.226 4.773 4.740 -0.321 0.000 0.287 51 N C -1.126 174.337 175.510 -0.077 0.000 1.817 51 N CA -0.000 53.019 53.050 -0.052 0.000 0.842 51 N CB 1.667 40.108 38.487 -0.077 0.000 1.353 51 N HN 0.308 nan 8.380 nan 0.000 0.500 52 V N -0.982 118.885 119.914 -0.079 0.000 2.841 52 V HA 0.667 4.594 4.120 -0.321 0.000 0.310 52 V C -0.904 175.047 176.094 -0.240 0.000 1.090 52 V CA -0.990 61.172 62.300 -0.228 0.000 0.930 52 V CB 2.140 33.722 31.823 -0.401 0.000 1.014 52 V HN 0.069 nan 8.190 nan 0.000 0.425 53 L N 4.698 125.689 121.223 -0.387 0.000 2.324 53 L HA 0.679 4.827 4.340 -0.321 0.000 0.274 53 L C -0.932 175.687 176.870 -0.417 0.000 1.012 53 L CA -0.333 54.243 54.840 -0.440 0.000 0.859 53 L CB 0.765 42.386 42.059 -0.730 0.000 1.224 53 L HN 0.631 nan 8.230 nan 0.000 0.429 54 F N 5.406 125.304 119.950 -0.086 0.000 2.502 54 F HA 0.128 4.462 4.527 -0.321 0.000 0.371 54 F C 1.027 176.822 175.800 -0.008 0.000 1.083 54 F CA -0.135 57.866 58.000 0.001 0.000 1.174 54 F CB 0.613 39.688 39.000 0.126 0.000 1.096 54 F HN 0.433 nan 8.300 nan 0.000 0.545 55 L N 2.203 123.466 121.223 0.067 0.000 2.240 55 L HA 0.027 4.174 4.340 -0.321 0.000 0.211 55 L C 0.857 177.612 176.870 -0.190 0.000 1.106 55 L CA 1.041 55.877 54.840 -0.007 0.000 0.793 55 L CB -0.797 41.280 42.059 0.031 0.000 0.927 55 L HN 0.708 nan 8.230 nan 0.000 0.446 56 E N -3.467 116.483 120.200 -0.416 0.000 2.377 56 E HA 0.183 4.341 4.350 -0.321 0.000 0.266 56 E C -1.330 174.938 176.600 -0.554 0.000 1.111 56 E CA -0.955 54.986 56.400 -0.766 0.000 0.889 56 E CB 0.327 29.871 29.700 -0.260 0.000 1.644 56 E HN -0.268 nan 8.360 nan 0.000 0.464 57 D N 1.057 121.279 120.400 -0.297 0.000 2.434 57 D HA 0.014 4.461 4.640 -0.321 0.000 0.252 57 D C -1.011 175.295 176.300 0.009 0.000 1.185 57 D CA 0.506 54.468 54.000 -0.063 0.000 0.886 57 D CB -0.038 40.753 40.800 -0.016 0.000 1.148 57 D HN 0.281 nan 8.370 nan 0.000 0.483 58 Y N 3.054 123.321 120.300 -0.055 0.000 2.587 58 Y HA 0.039 4.398 4.550 -0.318 0.000 0.344 58 Y C 0.839 176.734 175.900 -0.009 0.000 1.061 58 Y CA -0.218 57.881 58.100 -0.000 0.000 1.370 58 Y CB 0.286 38.765 38.460 0.031 0.000 1.163 58 Y HN 0.174 nan 8.280 nan 0.000 0.527 59 R N 5.133 125.373 120.500 -0.433 0.000 4.680 59 R HA 0.331 4.478 4.340 -0.321 0.000 0.222 59 R C 0.144 176.175 176.300 -0.447 0.000 1.803 59 R CA 0.264 56.170 56.100 -0.324 0.000 1.560 59 R CB -0.380 29.784 30.300 -0.226 0.000 1.412 59 R HN 0.872 nan 8.270 nan 0.000 0.815 60 G N -0.548 107.979 108.800 -0.455 0.000 2.561 60 G HA2 0.145 3.912 3.960 -0.321 0.000 0.310 60 G HA3 0.145 3.912 3.960 -0.321 0.000 0.310 60 G C -1.154 173.856 174.900 0.183 0.000 1.292 60 G CA -0.518 44.438 45.100 -0.240 0.000 0.811 60 G HN 0.020 nan 8.290 nan 0.000 0.482 61 T N 0.529 115.228 114.554 0.241 0.000 2.799 61 T HA 0.512 4.669 4.350 -0.321 0.000 0.286 61 T C -0.221 174.601 174.700 0.205 0.000 0.973 61 T CA -0.184 62.049 62.100 0.222 0.000 1.035 61 T CB 1.568 70.530 68.868 0.156 0.000 0.932 61 T HN 0.458 nan 8.240 nan 0.000 0.469 62 V N 5.328 125.267 119.914 0.042 0.000 2.311 62 V HA 0.344 4.272 4.120 -0.321 0.000 0.275 62 V C 0.175 176.175 176.094 -0.157 0.000 1.022 62 V CA -0.688 61.549 62.300 -0.105 0.000 0.830 62 V CB 0.483 32.183 31.823 -0.204 0.000 1.012 62 V HN 0.807 nan 8.190 nan 0.000 0.452 63 I N 5.986 126.508 120.570 -0.080 0.000 2.322 63 I HA 0.264 4.241 4.170 -0.321 0.000 0.292 63 I C -0.163 175.894 176.117 -0.100 0.000 1.060 63 I CA -0.303 60.952 61.300 -0.075 0.000 1.309 63 I CB 0.845 38.861 38.000 0.027 0.000 1.415 63 I HN 0.355 nan 8.210 nan 0.000 0.492 64 I N 6.190 126.653 120.570 -0.179 0.000 2.379 64 I HA 0.065 4.042 4.170 -0.321 0.000 0.290 64 I C 0.542 176.632 176.117 -0.046 0.000 1.063 64 I CA -0.044 61.173 61.300 -0.138 0.000 1.351 64 I CB 0.132 37.973 38.000 -0.265 0.000 1.410 64 I HN 0.540 nan 8.210 nan 0.000 0.505 65 N N 7.739 126.438 118.700 -0.002 0.000 2.399 65 N HA 0.081 4.628 4.740 -0.321 0.000 0.259 65 N C 0.021 175.550 175.510 0.031 0.000 1.160 65 N CA 0.019 53.080 53.050 0.017 0.000 0.946 65 N CB 0.555 39.054 38.487 0.020 0.000 1.156 65 N HN 0.339 nan 8.380 nan 0.000 0.489 66 R N 4.278 124.796 120.500 0.030 0.000 2.834 66 R HA 0.303 4.450 4.340 -0.321 0.000 0.362 66 R C -0.272 176.045 176.300 0.028 0.000 1.147 66 R CA -0.366 55.757 56.100 0.038 0.000 1.125 66 R CB 0.086 30.415 30.300 0.049 0.000 1.361 66 R HN 0.543 nan 8.270 nan 0.000 0.598 67 I N 2.414 123.000 120.570 0.026 0.000 2.363 67 I HA 0.077 4.055 4.170 -0.321 0.000 0.292 67 I C 0.567 176.695 176.117 0.019 0.000 1.075 67 I CA 0.136 61.452 61.300 0.026 0.000 1.333 67 I CB 0.415 38.434 38.000 0.031 0.000 1.415 67 I HN -0.264 nan 8.210 nan 0.000 0.502 68 K N 4.585 124.993 120.400 0.014 0.000 2.109 68 K HA 0.827 4.955 4.320 -0.321 0.000 0.243 68 K C 0.129 176.732 176.600 0.004 0.000 1.006 68 K CA -0.648 55.638 56.287 -0.001 0.000 0.917 68 K CB 1.569 34.063 32.500 -0.011 0.000 1.081 68 K HN 0.823 nan 8.250 nan 0.000 0.468 69 G N 0.371 109.161 108.800 -0.017 0.000 2.634 69 G HA2 0.123 3.890 3.960 -0.321 0.000 0.568 69 G HA3 0.123 3.890 3.960 -0.321 0.000 0.568 69 G C -1.213 173.680 174.900 -0.011 0.000 1.495 69 G CA -1.000 44.101 45.100 0.002 0.000 0.903 69 G HN 0.355 nan 8.290 nan 0.000 0.646 70 I N 1.906 122.461 120.570 -0.026 0.000 2.517 70 I HA 0.289 4.266 4.170 -0.321 0.000 0.280 70 I C -0.166 175.981 176.117 0.050 0.000 1.061 70 I CA -0.562 60.724 61.300 -0.022 0.000 1.091 70 I CB 1.839 39.738 38.000 -0.169 0.000 1.205 70 I HN 0.473 nan 8.210 nan 0.000 0.459 71 E N 6.670 126.951 120.200 0.136 0.000 2.191 71 E HA 0.625 4.782 4.350 -0.321 0.000 0.278 71 E C -0.839 175.878 176.600 0.195 0.000 0.972 71 E CA -0.707 55.788 56.400 0.158 0.000 0.804 71 E CB 2.803 32.607 29.700 0.174 0.000 1.110 71 E HN 0.436 nan 8.360 nan 0.000 0.394 72 I N 2.365 123.046 120.570 0.186 0.000 2.406 72 I HA 0.243 4.220 4.170 -0.321 0.000 0.290 72 I C -0.656 175.632 176.117 0.286 0.000 0.999 72 I CA -0.792 60.639 61.300 0.218 0.000 1.124 72 I CB 1.234 39.318 38.000 0.140 0.000 1.289 72 I HN 0.516 nan 8.210 nan 0.000 0.441 73 H N 4.412 123.630 119.070 0.248 0.000 2.529 73 H HA 0.431 4.794 4.556 -0.322 0.000 0.348 73 H C -1.538 173.973 175.328 0.305 0.000 1.079 73 H CA -0.582 55.605 56.048 0.231 0.000 1.198 73 H CB 1.462 31.343 29.762 0.198 0.000 1.521 73 H HN 0.460 nan 8.280 nan 0.000 0.514 74 D N 3.538 123.778 120.400 -0.266 0.000 2.232 74 D HA 0.235 4.682 4.640 -0.321 0.000 0.242 74 D C -0.364 175.695 176.300 -0.403 0.000 1.093 74 D CA -0.252 53.646 54.000 -0.171 0.000 0.845 74 D CB 0.966 41.763 40.800 -0.005 0.000 1.124 74 D HN 0.406 nan 8.370 nan 0.000 0.467 75 E N 2.384 122.463 120.200 -0.202 0.000 2.320 75 E HA 0.266 4.423 4.350 -0.321 0.000 0.264 75 E C -1.703 174.821 176.600 -0.127 0.000 0.923 75 E CA -1.926 54.407 56.400 -0.111 0.000 0.796 75 E CB 1.232 30.986 29.700 0.089 0.000 1.262 75 E HN 0.097 nan 8.360 nan 0.000 0.428 76 P HA -0.149 nan 4.420 nan 0.000 0.216 76 P C 0.509 177.721 177.300 -0.147 0.000 1.150 76 P CA 1.457 64.496 63.100 -0.101 0.000 0.837 76 P CB 0.287 31.955 31.700 -0.054 0.000 0.786 77 D N -2.399 117.927 120.400 -0.123 0.000 2.433 77 D HA 0.365 4.812 4.640 -0.321 0.000 0.211 77 D C 0.381 176.554 176.300 -0.213 0.000 1.114 77 D CA -0.217 53.698 54.000 -0.141 0.000 0.837 77 D CB 0.384 41.148 40.800 -0.060 0.000 0.984 77 D HN 0.079 nan 8.370 nan 0.000 0.505 78 A N -0.619 122.038 122.820 -0.270 0.000 2.586 78 A HA 0.493 4.620 4.320 -0.321 0.000 0.291 78 A C -1.884 175.498 177.584 -0.337 0.000 1.062 78 A CA -0.989 50.843 52.037 -0.341 0.000 0.666 78 A CB 0.739 19.590 19.000 -0.249 0.000 1.281 78 A HN 0.075 nan 8.150 nan 0.000 0.421 79 W N 0.738 121.984 121.300 -0.089 0.000 2.433 79 W HA 0.556 5.025 4.660 -0.318 0.000 0.315 79 W C -1.336 175.128 176.519 -0.092 0.000 1.087 79 W CA -0.288 57.040 57.345 -0.029 0.000 1.205 79 W CB 1.132 30.573 29.460 -0.032 0.000 1.288 79 W HN 0.617 nan 8.180 nan 0.000 0.504 80 Y N 2.947 123.423 120.300 0.295 0.000 2.331 80 Y HA 0.348 4.707 4.550 -0.318 0.000 0.338 80 Y C -0.144 175.916 175.900 0.267 0.000 0.976 80 Y CA -0.732 57.535 58.100 0.279 0.000 1.137 80 Y CB 1.079 39.755 38.460 0.359 0.000 1.172 80 Y HN 0.007 nan 8.280 nan 0.000 0.478 81 L N 3.828 125.226 121.223 0.292 0.000 2.305 81 L HA 0.304 4.452 4.340 -0.321 0.000 0.284 81 L C -0.671 176.321 176.870 0.203 0.000 1.013 81 L CA -0.743 54.226 54.840 0.215 0.000 0.819 81 L CB 1.002 43.125 42.059 0.108 0.000 1.227 81 L HN 0.579 nan 8.230 nan 0.000 0.417 82 H N 3.052 122.215 119.070 0.155 0.000 2.685 82 H HA 0.634 4.998 4.556 -0.319 0.000 0.286 82 H C -1.164 174.216 175.328 0.088 0.000 1.102 82 H CA -0.455 55.679 56.048 0.143 0.000 1.254 82 H CB 0.666 30.553 29.762 0.210 0.000 1.397 82 H HN 0.336 nan 8.280 nan 0.000 0.473 83 V N 4.660 124.464 119.914 -0.182 0.000 2.435 83 V HA 0.428 4.355 4.120 -0.321 0.000 0.290 83 V C 1.152 177.146 176.094 -0.166 0.000 1.030 83 V CA -0.502 61.732 62.300 -0.110 0.000 0.881 83 V CB 1.696 33.491 31.823 -0.047 0.000 0.983 83 V HN 0.976 nan 8.190 nan 0.000 0.445 84 G N 2.392 111.146 108.800 -0.077 0.000 2.544 84 G HA2 0.391 4.159 3.960 -0.321 0.000 0.242 84 G HA3 0.391 4.159 3.960 -0.321 0.000 0.242 84 G C 1.027 175.911 174.900 -0.026 0.000 1.247 84 G CA 0.210 45.284 45.100 -0.043 0.000 0.840 84 G HN 1.095 nan 8.290 nan 0.000 0.578 85 A N 1.197 124.008 122.820 -0.015 0.000 2.015 85 A HA 0.104 4.232 4.320 -0.321 0.000 0.219 85 A C 2.425 180.018 177.584 0.015 0.000 1.163 85 A CA 1.949 53.982 52.037 -0.007 0.000 0.646 85 A CB -0.372 18.622 19.000 -0.010 0.000 0.806 85 A HN 1.011 nan 8.150 nan 0.000 0.448 86 G N -0.701 108.111 108.800 0.020 0.000 2.813 86 G HA2 0.095 3.863 3.960 -0.321 0.000 0.209 86 G HA3 0.095 3.863 3.960 -0.321 0.000 0.209 86 G C 0.386 175.308 174.900 0.035 0.000 1.150 86 G CA -0.225 44.894 45.100 0.031 0.000 0.785 86 G HN 0.406 nan 8.290 nan 0.000 0.535 87 E N 1.186 121.401 120.200 0.025 0.000 2.414 87 E HA -0.024 4.133 4.350 -0.321 0.000 0.263 87 E C 0.099 176.735 176.600 0.060 0.000 1.000 87 E CA -0.233 56.177 56.400 0.017 0.000 0.914 87 E CB 0.743 30.435 29.700 -0.013 0.000 0.948 87 E HN 0.336 nan 8.360 nan 0.000 0.444 88 N N 3.066 121.796 118.700 0.049 0.000 2.483 88 N HA -0.085 4.463 4.740 -0.321 0.000 0.264 88 N C 0.980 176.568 175.510 0.131 0.000 1.197 88 N CA -0.094 53.015 53.050 0.098 0.000 0.927 88 N CB 0.526 39.054 38.487 0.068 0.000 1.065 88 N HN 0.616 nan 8.380 nan 0.000 0.461 89 W N 5.485 126.808 121.300 0.038 0.000 2.379 89 W HA -0.179 4.253 4.660 -0.380 0.000 0.307 89 W C 1.812 178.392 176.519 0.103 0.000 1.200 89 W CA 1.303 58.677 57.345 0.049 0.000 1.297 89 W CB -0.540 28.946 29.460 0.044 0.000 1.140 89 W HN 0.785 nan 8.180 nan 0.000 0.507 90 H N 0.633 119.721 119.070 0.029 0.000 2.387 90 H HA -0.172 4.310 4.556 -0.125 0.000 0.299 90 H C 2.491 177.774 175.328 -0.076 0.000 1.090 90 H CA 1.765 57.792 56.048 -0.035 0.000 1.332 90 H CB -0.206 29.617 29.762 0.101 0.000 1.386 90 H HN 0.098 nan 8.280 nan 0.000 0.516 91 R N 0.335 120.715 120.500 -0.199 0.000 2.096 91 R HA -0.136 4.012 4.340 -0.321 0.000 0.235 91 R C 2.481 178.644 176.300 -0.229 0.000 1.127 91 R CA 1.313 57.267 56.100 -0.243 0.000 0.968 91 R CB -0.178 30.046 30.300 -0.127 0.000 0.861 91 R HN 0.328 nan 8.270 nan 0.000 0.440 92 L N 0.561 121.633 121.223 -0.252 0.000 2.056 92 L HA -0.114 4.034 4.340 -0.321 0.000 0.207 92 L C 2.084 178.750 176.870 -0.340 0.000 1.078 92 L CA 1.497 56.175 54.840 -0.270 0.000 0.749 92 L CB -0.452 41.411 42.059 -0.327 0.000 0.901 92 L HN -0.042 nan 8.230 nan 0.000 0.433 93 V N 0.010 119.614 119.914 -0.517 0.000 2.343 93 V HA -0.322 3.606 4.120 -0.321 0.000 0.247 93 V C 2.666 178.553 176.094 -0.345 0.000 1.051 93 V CA 2.195 64.243 62.300 -0.419 0.000 1.036 93 V CB -0.747 30.900 31.823 -0.293 0.000 0.654 93 V HN 0.528 nan 8.190 nan 0.000 0.451 94 K N -0.944 119.241 120.400 -0.358 0.000 2.097 94 K HA -0.231 3.896 4.320 -0.321 0.000 0.205 94 K C 2.246 178.617 176.600 -0.382 0.000 1.050 94 K CA 1.765 57.757 56.287 -0.493 0.000 0.938 94 K CB -0.307 31.947 32.500 -0.411 0.000 0.718 94 K HN 0.536 nan 8.250 nan 0.000 0.442 95 Y N 1.684 121.762 120.300 -0.369 0.000 2.200 95 Y HA -0.230 4.123 4.550 -0.329 0.000 0.290 95 Y C 2.339 178.047 175.900 -0.320 0.000 1.137 95 Y CA 2.337 60.255 58.100 -0.302 0.000 1.163 95 Y CB -0.676 37.637 38.460 -0.245 0.000 0.988 95 Y HN 0.247 nan 8.280 nan 0.000 0.518 96 T N -1.280 113.064 114.554 -0.351 0.000 2.788 96 T HA -0.216 3.942 4.350 -0.321 0.000 0.268 96 T C 1.928 176.321 174.700 -0.512 0.000 1.044 96 T CA 1.802 63.640 62.100 -0.436 0.000 1.139 96 T CB -0.911 67.779 68.868 -0.297 0.000 0.867 96 T HN 0.413 nan 8.240 nan 0.000 0.454 97 L N 0.450 121.376 121.223 -0.495 0.000 2.156 97 L HA 0.001 4.149 4.340 -0.321 0.000 0.208 97 L C 3.166 179.749 176.870 -0.478 0.000 1.095 97 L CA 1.131 55.670 54.840 -0.502 0.000 0.770 97 L CB -0.609 41.101 42.059 -0.581 0.000 0.914 97 L HN 0.290 nan 8.230 nan 0.000 0.439 98 Q N -0.201 119.306 119.800 -0.488 0.000 2.167 98 Q HA -0.162 3.986 4.340 -0.321 0.000 0.202 98 Q C 1.614 177.350 176.000 -0.440 0.000 0.970 98 Q CA 1.002 56.554 55.803 -0.417 0.000 0.855 98 Q CB 0.122 28.637 28.738 -0.372 0.000 0.911 98 Q HN 0.398 nan 8.270 nan 0.000 0.438 99 E N -0.750 119.100 120.200 -0.583 0.000 2.489 99 E HA 0.053 4.210 4.350 -0.321 0.000 0.193 99 E C 0.622 176.911 176.600 -0.519 0.000 1.057 99 E CA 0.582 56.645 56.400 -0.562 0.000 0.866 99 E CB 0.706 29.967 29.700 -0.733 0.000 0.916 99 E HN 0.454 nan 8.360 nan 0.000 0.500 100 G N 1.979 110.482 108.800 -0.496 0.000 2.212 100 G HA2 -0.278 3.490 3.960 -0.321 0.000 0.255 100 G HA3 -0.278 3.490 3.960 -0.321 0.000 0.255 100 G C 0.192 174.695 174.900 -0.661 0.000 1.062 100 G CA 0.248 45.072 45.100 -0.460 0.000 0.815 100 G HN 0.171 nan 8.290 nan 0.000 0.497 101 M N 1.362 120.538 119.600 -0.706 0.000 2.066 101 M HA 0.255 4.543 4.480 -0.321 0.000 0.264 101 M C -2.356 173.720 176.300 -0.374 0.000 0.886 101 M CA -1.618 53.219 55.300 -0.772 0.000 0.810 101 M CB 1.866 33.936 32.600 -0.884 0.000 1.451 101 M HN 0.070 nan 8.290 nan 0.000 0.373 102 P HA 0.423 nan 4.420 nan 0.000 0.274 102 P C 0.602 177.890 177.300 -0.021 0.000 1.246 102 P CA 0.434 63.333 63.100 -0.334 0.000 0.795 102 P CB 1.575 32.740 31.700 -0.893 0.000 1.006 103 G N -0.185 108.674 108.800 0.098 0.000 3.211 103 G HA2 -0.146 3.622 3.960 -0.321 0.000 0.202 103 G HA3 -0.146 3.622 3.960 -0.321 0.000 0.202 103 G C 0.577 175.585 174.900 0.179 0.000 1.035 103 G CA -0.170 45.068 45.100 0.230 0.000 0.846 103 G HN 0.425 nan 8.290 nan 0.000 0.464 104 L N 2.326 123.606 121.223 0.094 0.000 2.667 104 L HA 0.245 4.392 4.340 -0.321 0.000 0.232 104 L C 2.492 179.458 176.870 0.160 0.000 1.138 104 L CA 0.690 55.598 54.840 0.113 0.000 0.921 104 L CB 0.193 42.218 42.059 -0.057 0.000 1.180 104 L HN 0.430 nan 8.230 nan 0.000 0.487 105 E N 0.539 120.842 120.200 0.173 0.000 2.153 105 E HA -0.234 3.923 4.350 -0.321 0.000 0.194 105 E C 0.936 177.676 176.600 0.233 0.000 0.988 105 E CA 1.484 58.035 56.400 0.252 0.000 0.811 105 E CB -0.335 29.494 29.700 0.216 0.000 0.746 105 E HN 0.431 nan 8.360 nan 0.000 0.466 106 N N 0.620 119.442 118.700 0.204 0.000 2.396 106 N HA 0.020 4.567 4.740 -0.321 0.000 0.180 106 N C 1.215 176.845 175.510 0.201 0.000 1.028 106 N CA 0.657 53.802 53.050 0.158 0.000 0.893 106 N CB -0.044 38.534 38.487 0.152 0.000 0.967 106 N HN 0.214 nan 8.380 nan 0.000 0.440 107 L N -0.025 121.357 121.223 0.265 0.000 2.783 107 L HA 0.398 4.546 4.340 -0.321 0.000 0.236 107 L C 0.280 177.402 176.870 0.419 0.000 1.225 107 L CA -0.623 54.435 54.840 0.362 0.000 1.026 107 L CB -0.320 42.064 42.059 0.541 0.000 1.314 107 L HN 0.019 nan 8.230 nan 0.000 0.489 108 A N 0.154 123.127 122.820 0.256 0.000 2.425 108 A HA 0.336 4.463 4.320 -0.321 0.000 0.249 108 A C 0.832 178.436 177.584 0.034 0.000 1.084 108 A CA -0.227 51.930 52.037 0.199 0.000 0.781 108 A CB 0.573 19.543 19.000 -0.050 0.000 1.019 108 A HN 0.397 nan 8.150 nan 0.000 0.490 109 L N 0.738 121.902 121.223 -0.098 0.000 4.759 109 L HA -0.162 3.986 4.340 -0.321 0.000 0.419 109 L C -0.158 176.678 176.870 -0.057 0.000 1.093 109 L CA 0.537 55.146 54.840 -0.384 0.000 1.037 109 L CB -1.833 39.989 42.059 -0.395 0.000 2.095 109 L HN 0.670 nan 8.230 nan 0.000 0.739 110 I N 2.017 122.683 120.570 0.160 0.000 2.436 110 I HA 0.189 4.166 4.170 -0.321 0.000 0.289 110 I C -1.348 174.868 176.117 0.165 0.000 1.083 110 I CA -1.541 59.842 61.300 0.139 0.000 1.372 110 I CB 0.272 38.340 38.000 0.113 0.000 1.408 110 I HN 0.046 nan 8.210 nan 0.000 0.516 111 P HA 0.334 nan 4.420 nan 0.000 0.273 111 P C 0.105 177.446 177.300 0.067 0.000 1.250 111 P CA 0.120 63.263 63.100 0.072 0.000 0.793 111 P CB 0.640 32.349 31.700 0.015 0.000 1.011 112 G N -1.452 107.399 108.800 0.085 0.000 2.603 112 G HA2 -0.081 3.686 3.960 -0.321 0.000 0.686 112 G HA3 -0.081 3.686 3.960 -0.321 0.000 0.686 112 G C -0.641 174.330 174.900 0.119 0.000 1.286 112 G CA -0.823 44.315 45.100 0.065 0.000 0.871 112 G HN 0.685 nan 8.290 nan 0.000 0.568 113 C N -0.892 118.459 119.300 0.084 0.000 2.403 113 C HA 0.518 4.785 4.460 -0.321 0.000 0.361 113 C C 2.342 177.403 174.990 0.117 0.000 1.274 113 C CA 0.056 59.138 59.018 0.106 0.000 2.433 113 C CB 1.088 28.868 27.740 0.066 0.000 2.323 113 C HN 0.767 nan 8.230 nan 0.000 0.614 114 V N 1.800 121.809 119.914 0.158 0.000 2.548 114 V HA -0.040 3.887 4.120 -0.321 0.000 0.249 114 V C 2.367 178.482 176.094 0.035 0.000 1.055 114 V CA 2.367 64.784 62.300 0.196 0.000 1.065 114 V CB -1.288 30.657 31.823 0.204 0.000 0.681 114 V HN 1.163 nan 8.190 nan 0.000 0.462 115 G N -1.219 107.579 108.800 -0.004 0.000 2.470 115 G HA2 -0.234 3.534 3.960 -0.321 0.000 0.220 115 G HA3 -0.234 3.534 3.960 -0.321 0.000 0.220 115 G C 1.764 176.590 174.900 -0.124 0.000 1.121 115 G CA 1.179 46.239 45.100 -0.068 0.000 0.766 115 G HN 0.505 nan 8.290 nan 0.000 0.553 116 S N 0.321 115.961 115.700 -0.101 0.000 2.548 116 S HA 0.014 4.292 4.470 -0.321 0.000 0.215 116 S C 2.576 177.071 174.600 -0.174 0.000 0.976 116 S CA 1.043 59.167 58.200 -0.126 0.000 0.908 116 S CB -0.242 62.906 63.200 -0.087 0.000 0.781 116 S HN 0.510 nan 8.310 nan 0.000 0.519 117 S N 2.282 117.847 115.700 -0.225 0.000 2.382 117 S HA 0.034 4.311 4.470 -0.321 0.000 0.228 117 S C -0.882 173.564 174.600 -0.257 0.000 1.027 117 S CA 0.900 58.875 58.200 -0.374 0.000 0.991 117 S CB -1.782 61.038 63.200 -0.633 0.000 0.823 117 S HN 0.474 nan 8.310 nan 0.000 0.469 118 P HA 0.259 nan 4.420 nan 0.000 0.231 118 P C 1.326 178.761 177.300 0.225 0.000 1.168 118 P CA 0.314 63.483 63.100 0.116 0.000 0.779 118 P CB -0.178 31.650 31.700 0.213 0.000 0.844 119 I N -0.370 120.214 120.570 0.023 0.000 2.179 119 I HA -0.205 3.772 4.170 -0.321 0.000 0.242 119 I C 1.610 177.776 176.117 0.082 0.000 1.088 119 I CA 1.594 62.940 61.300 0.078 0.000 1.357 119 I CB -0.406 37.578 38.000 -0.026 0.000 1.051 119 I HN -0.019 nan 8.210 nan 0.000 0.409 120 Q N 0.645 120.439 119.800 -0.010 0.000 2.182 120 Q HA 0.123 4.270 4.340 -0.321 0.000 0.270 120 Q C -0.483 175.464 176.000 -0.088 0.000 0.861 120 Q CA -0.352 55.420 55.803 -0.053 0.000 1.098 120 Q CB 0.315 28.983 28.738 -0.116 0.000 1.188 120 Q HN 0.301 nan 8.270 nan 0.000 0.464 121 N N 2.264 120.945 118.700 -0.032 0.000 2.652 121 N HA -0.199 4.349 4.740 -0.321 0.000 0.281 121 N C -0.321 175.058 175.510 -0.219 0.000 1.084 121 N CA 0.285 53.248 53.050 -0.145 0.000 0.775 121 N CB -1.000 37.459 38.487 -0.047 0.000 0.923 121 N HN 0.597 nan 8.380 nan 0.000 0.558 122 I N -1.123 119.273 120.570 -0.290 0.000 2.906 122 I HA 0.335 4.313 4.170 -0.321 0.000 0.302 122 I C 1.077 177.062 176.117 -0.221 0.000 1.220 122 I CA 0.393 61.512 61.300 -0.302 0.000 1.441 122 I CB 0.285 37.996 38.000 -0.482 0.000 1.336 122 I HN 0.384 nan 8.210 nan 0.000 0.565 123 G N 4.167 112.880 108.800 -0.145 0.000 2.731 123 G HA2 0.786 4.553 3.960 -0.321 0.000 0.298 123 G HA3 0.786 4.553 3.960 -0.321 0.000 0.298 123 G C -1.527 173.331 174.900 -0.070 0.000 1.424 123 G CA -0.358 44.697 45.100 -0.074 0.000 1.029 123 G HN 1.183 nan 8.290 nan 0.000 0.518 124 A N 0.882 123.660 122.820 -0.069 0.000 2.555 124 A HA 0.662 4.789 4.320 -0.321 0.000 0.297 124 A C -0.595 176.883 177.584 -0.177 0.000 1.060 124 A CA -0.679 51.253 52.037 -0.175 0.000 0.710 124 A CB 0.367 19.354 19.000 -0.022 0.000 1.282 124 A HN 1.781 nan 8.150 nan 0.000 0.399 125 Y N 0.458 120.368 120.300 -0.651 0.000 3.234 125 Y HA -0.157 4.187 4.550 -0.343 0.000 0.207 125 Y C 1.610 177.275 175.900 -0.391 0.000 1.316 125 Y CA 1.720 59.266 58.100 -0.923 0.000 1.309 125 Y CB -1.376 36.822 38.460 -0.436 0.000 1.408 125 Y HN 2.613 nan 8.280 nan 0.000 0.544 126 G N -1.813 106.878 108.800 -0.181 0.000 2.143 126 G HA2 -0.127 3.640 3.960 -0.321 0.000 0.249 126 G HA3 -0.127 3.640 3.960 -0.321 0.000 0.249 126 G C -0.310 174.596 174.900 0.010 0.000 0.981 126 G CA -0.073 45.038 45.100 0.018 0.000 0.665 126 G HN 0.863 nan 8.290 nan 0.000 0.528 127 V N -0.131 119.785 119.914 0.003 0.000 2.760 127 V HA 0.683 4.610 4.120 -0.321 0.000 0.309 127 V C -0.116 175.982 176.094 0.006 0.000 1.077 127 V CA -0.916 61.398 62.300 0.023 0.000 0.910 127 V CB 1.996 33.858 31.823 0.064 0.000 1.008 127 V HN 0.360 nan 8.190 nan 0.000 0.424 128 E N 1.581 121.773 120.200 -0.014 0.000 2.320 128 E HA 0.412 4.569 4.350 -0.321 0.000 0.264 128 E C 0.296 176.825 176.600 -0.118 0.000 0.923 128 E CA -0.929 55.431 56.400 -0.066 0.000 0.796 128 E CB 2.541 32.206 29.700 -0.057 0.000 1.262 128 E HN 0.515 nan 8.360 nan 0.000 0.428 129 L N 2.103 123.189 121.223 -0.228 0.000 2.131 129 L HA -0.219 3.929 4.340 -0.321 0.000 0.210 129 L C 2.364 179.002 176.870 -0.387 0.000 1.092 129 L CA 1.918 56.585 54.840 -0.289 0.000 0.759 129 L CB -0.407 41.400 42.059 -0.420 0.000 0.903 129 L HN 0.599 nan 8.230 nan 0.000 0.435 130 Q N -1.021 118.440 119.800 -0.566 0.000 2.297 130 Q HA -0.286 3.861 4.340 -0.321 0.000 0.208 130 Q C 2.220 178.134 176.000 -0.142 0.000 0.981 130 Q CA 1.595 57.095 55.803 -0.504 0.000 0.876 130 Q CB -0.667 27.880 28.738 -0.319 0.000 0.921 130 Q HN 0.518 nan 8.270 nan 0.000 0.446 131 R N 1.143 121.586 120.500 -0.096 0.000 2.096 131 R HA -0.108 4.039 4.340 -0.321 0.000 0.235 131 R C 1.866 178.164 176.300 -0.003 0.000 1.127 131 R CA 1.773 57.860 56.100 -0.022 0.000 0.968 131 R CB 0.138 30.435 30.300 -0.004 0.000 0.861 131 R HN 0.412 nan 8.270 nan 0.000 0.440 132 V N -3.237 116.670 119.914 -0.013 0.000 3.477 132 V HA 0.217 4.144 4.120 -0.321 0.000 0.297 132 V C 0.583 176.678 176.094 0.001 0.000 1.433 132 V CA -0.710 61.597 62.300 0.012 0.000 1.052 132 V CB -0.313 31.543 31.823 0.055 0.000 0.895 132 V HN 0.196 nan 8.190 nan 0.000 0.438 133 C N 1.980 121.265 119.300 -0.025 0.000 2.566 133 C HA 0.751 5.019 4.460 -0.321 0.000 0.393 133 C C 1.845 176.890 174.990 0.092 0.000 1.309 133 C CA 0.526 59.548 59.018 0.007 0.000 1.801 133 C CB 0.278 27.998 27.740 -0.034 0.000 2.493 133 C HN 0.680 nan 8.230 nan 0.000 0.575 134 A N 4.679 127.538 122.820 0.066 0.000 1.901 134 A HA 0.407 4.534 4.320 -0.321 0.000 0.210 134 A C 0.246 178.016 177.584 0.310 0.000 1.208 134 A CA 1.122 53.278 52.037 0.198 0.000 0.644 134 A CB -0.079 19.092 19.000 0.286 0.000 0.863 134 A HN 1.210 nan 8.150 nan 0.000 0.454 135 Y N -4.557 115.865 120.300 0.204 0.000 2.725 135 Y HA 0.666 5.026 4.550 -0.316 0.000 0.333 135 Y C -1.302 174.703 175.900 0.175 0.000 1.242 135 Y CA -1.799 56.407 58.100 0.176 0.000 1.059 135 Y CB 0.901 39.452 38.460 0.150 0.000 1.306 135 Y HN -0.050 nan 8.280 nan 0.000 0.454 136 V N 1.782 121.927 119.914 0.385 0.000 2.569 136 V HA 0.346 4.274 4.120 -0.321 0.000 0.301 136 V C -1.424 174.857 176.094 0.313 0.000 1.044 136 V CA -0.712 61.755 62.300 0.279 0.000 0.874 136 V CB 1.622 33.611 31.823 0.277 0.000 1.002 136 V HN 0.743 nan 8.190 nan 0.000 0.424 137 D N 2.633 123.199 120.400 0.275 0.000 2.225 137 D HA 0.677 5.124 4.640 -0.321 0.000 0.248 137 D C -0.192 176.224 176.300 0.193 0.000 1.096 137 D CA 0.329 54.475 54.000 0.243 0.000 0.863 137 D CB 1.726 42.683 40.800 0.263 0.000 1.156 137 D HN 0.533 nan 8.370 nan 0.000 0.450 138 S N 0.163 116.004 115.700 0.237 0.000 2.570 138 S HA 0.657 4.934 4.470 -0.321 0.000 0.286 138 S C -0.722 174.051 174.600 0.287 0.000 1.099 138 S CA -0.912 57.462 58.200 0.290 0.000 0.913 138 S CB 1.890 65.368 63.200 0.464 0.000 1.085 138 S HN 0.293 nan 8.310 nan 0.000 0.480 139 V N -0.302 119.762 119.914 0.250 0.000 2.448 139 V HA 0.584 4.512 4.120 -0.321 0.000 0.295 139 V C -0.175 175.970 176.094 0.086 0.000 1.025 139 V CA -0.834 61.556 62.300 0.151 0.000 0.859 139 V CB 1.408 33.258 31.823 0.045 0.000 0.988 139 V HN 0.971 nan 8.190 nan 0.000 0.431 140 E N 3.276 123.469 120.200 -0.012 0.000 2.328 140 E HA 0.173 4.330 4.350 -0.321 0.000 0.265 140 E C 0.580 176.869 176.600 -0.518 0.000 1.057 140 E CA -0.183 55.938 56.400 -0.465 0.000 0.916 140 E CB 0.939 30.395 29.700 -0.407 0.000 0.993 140 E HN 0.831 nan 8.360 nan 0.000 0.446 141 L N 4.250 125.023 121.223 -0.751 0.000 2.131 141 L HA -0.184 3.963 4.340 -0.321 0.000 0.210 141 L C 2.289 178.290 176.870 -1.448 0.000 1.092 141 L CA 1.233 55.375 54.840 -1.163 0.000 0.759 141 L CB -0.342 40.732 42.059 -1.641 0.000 0.903 141 L HN 0.655 nan 8.230 nan 0.000 0.435 142 A N -0.215 121.948 122.820 -1.096 0.000 1.929 142 A HA -0.141 3.987 4.320 -0.321 0.000 0.216 142 A C 2.333 179.745 177.584 -0.288 0.000 1.176 142 A CA 2.032 53.693 52.037 -0.628 0.000 0.628 142 A CB -0.547 18.278 19.000 -0.292 0.000 0.816 142 A HN 0.492 nan 8.150 nan 0.000 0.444 143 T N -5.910 108.476 114.554 -0.279 0.000 2.978 143 T HA 0.429 4.586 4.350 -0.321 0.000 0.248 143 T C 1.412 176.041 174.700 -0.117 0.000 1.018 143 T CA 1.111 63.124 62.100 -0.145 0.000 1.026 143 T CB 0.272 69.071 68.868 -0.114 0.000 1.032 143 T HN 1.668 nan 8.240 nan 0.000 0.485 144 G N 2.159 110.862 108.800 -0.162 0.000 2.136 144 G HA2 -0.217 3.550 3.960 -0.321 0.000 0.242 144 G HA3 -0.217 3.550 3.960 -0.321 0.000 0.242 144 G C -0.117 174.758 174.900 -0.042 0.000 0.989 144 G CA -0.088 44.955 45.100 -0.095 0.000 0.682 144 G HN 0.620 nan 8.290 nan 0.000 0.522 145 K N 0.483 120.858 120.400 -0.040 0.000 2.276 145 K HA 0.339 4.466 4.320 -0.321 0.000 0.283 145 K C 0.534 177.172 176.600 0.065 0.000 1.044 145 K CA -0.201 56.093 56.287 0.011 0.000 0.944 145 K CB 0.948 33.456 32.500 0.013 0.000 1.012 145 K HN 0.442 nan 8.250 nan 0.000 0.472 146 Q N 1.238 121.081 119.800 0.071 0.000 2.259 146 Q HA 0.335 4.483 4.340 -0.321 0.000 0.249 146 Q C -0.728 175.346 176.000 0.123 0.000 0.914 146 Q CA -0.457 55.407 55.803 0.101 0.000 0.904 146 Q CB 1.554 30.335 28.738 0.073 0.000 1.213 146 Q HN 0.244 nan 8.270 nan 0.000 0.428 147 V N 2.590 122.603 119.914 0.164 0.000 2.623 147 V HA 0.394 4.321 4.120 -0.321 0.000 0.304 147 V C -0.757 175.415 176.094 0.129 0.000 1.054 147 V CA -0.777 61.614 62.300 0.152 0.000 0.882 147 V CB 1.848 33.802 31.823 0.219 0.000 1.002 147 V HN 0.665 nan 8.190 nan 0.000 0.424 148 R N 4.933 125.476 120.500 0.073 0.000 2.247 148 R HA 0.591 4.738 4.340 -0.321 0.000 0.329 148 R C -1.160 175.164 176.300 0.040 0.000 1.014 148 R CA -0.518 55.622 56.100 0.066 0.000 0.907 148 R CB 0.569 30.849 30.300 -0.033 0.000 1.146 148 R HN 0.719 nan 8.270 nan 0.000 0.499 149 L N 4.337 125.584 121.223 0.041 0.000 2.331 149 L HA 0.248 4.396 4.340 -0.321 0.000 0.278 149 L C 1.010 177.917 176.870 0.061 0.000 1.106 149 L CA -0.469 54.342 54.840 -0.049 0.000 0.824 149 L CB 1.389 43.298 42.059 -0.251 0.000 1.142 149 L HN 0.703 nan 8.230 nan 0.000 0.443 150 T N -0.312 114.265 114.554 0.038 0.000 2.766 150 T HA 0.249 4.407 4.350 -0.321 0.000 0.295 150 T C 1.314 176.067 174.700 0.087 0.000 1.024 150 T CA -0.142 62.025 62.100 0.111 0.000 1.018 150 T CB 1.342 70.257 68.868 0.077 0.000 1.002 150 T HN 0.643 nan 8.240 nan 0.000 0.532 151 A N 0.644 123.568 122.820 0.175 0.000 1.948 151 A HA -0.119 4.009 4.320 -0.321 0.000 0.220 151 A C 2.371 180.010 177.584 0.090 0.000 1.177 151 A CA 2.011 54.195 52.037 0.244 0.000 0.636 151 A CB -0.932 18.246 19.000 0.297 0.000 0.815 151 A HN 0.960 nan 8.150 nan 0.000 0.449 152 K N -0.399 120.029 120.400 0.047 0.000 2.097 152 K HA -0.127 4.001 4.320 -0.321 0.000 0.205 152 K C 1.793 178.330 176.600 -0.106 0.000 1.050 152 K CA 1.454 57.737 56.287 -0.007 0.000 0.938 152 K CB -0.132 32.375 32.500 0.012 0.000 0.718 152 K HN 0.622 nan 8.250 nan 0.000 0.442 153 E N -0.299 119.820 120.200 -0.134 0.000 2.347 153 E HA -0.137 4.021 4.350 -0.321 0.000 0.196 153 E C 1.772 178.142 176.600 -0.383 0.000 1.008 153 E CA 0.629 56.899 56.400 -0.216 0.000 0.852 153 E CB 0.050 29.635 29.700 -0.192 0.000 0.783 153 E HN 0.377 nan 8.360 nan 0.000 0.505 154 C N 0.296 119.306 119.300 -0.483 0.000 2.456 154 C HA 0.070 4.338 4.460 -0.321 0.000 0.279 154 C C 0.757 175.314 174.990 -0.721 0.000 1.427 154 C CA -0.206 58.342 59.018 -0.783 0.000 1.778 154 C CB -0.849 26.152 27.740 -1.231 0.000 1.842 154 C HN 0.419 nan 8.230 nan 0.000 0.531 155 R N -0.563 119.652 120.500 -0.475 0.000 3.146 155 R HA -0.168 3.979 4.340 -0.321 0.000 0.250 155 R C -1.008 175.184 176.300 -0.180 0.000 0.912 155 R CA 0.195 56.146 56.100 -0.247 0.000 0.633 155 R CB -1.887 28.310 30.300 -0.171 0.000 1.180 155 R HN 0.423 nan 8.270 nan 0.000 0.464 156 F N 0.098 120.055 119.950 0.011 0.000 2.471 156 F HA 0.412 4.751 4.527 -0.313 0.000 0.353 156 F C 1.661 177.485 175.800 0.041 0.000 1.113 156 F CA 1.117 59.134 58.000 0.028 0.000 1.262 156 F CB 0.991 40.006 39.000 0.026 0.000 1.146 156 F HN 0.310 nan 8.300 nan 0.000 0.578 157 G N 1.124 110.083 108.800 0.265 0.000 2.827 157 G HA2 0.319 4.087 3.960 -0.321 0.000 0.296 157 G HA3 0.319 4.087 3.960 -0.321 0.000 0.296 157 G C -2.085 172.930 174.900 0.190 0.000 1.362 157 G CA -0.804 44.414 45.100 0.198 0.000 0.809 157 G HN 0.415 nan 8.290 nan 0.000 0.522 158 Y N 2.251 122.599 120.300 0.081 0.000 2.650 158 Y HA 0.314 4.670 4.550 -0.324 0.000 0.342 158 Y C 1.164 177.100 175.900 0.060 0.000 1.110 158 Y CA -0.249 57.886 58.100 0.059 0.000 1.438 158 Y CB 0.102 38.596 38.460 0.056 0.000 1.181 158 Y HN 0.503 nan 8.280 nan 0.000 0.526 159 R N 3.490 123.702 120.500 -0.480 0.000 3.333 159 R HA -0.267 3.880 4.340 -0.321 0.000 0.256 159 R C -1.390 174.829 176.300 -0.134 0.000 1.010 159 R CA 1.239 57.106 56.100 -0.389 0.000 0.680 159 R CB -1.902 28.038 30.300 -0.600 0.000 1.102 159 R HN 0.859 nan 8.270 nan 0.000 0.440 160 D N -1.222 119.172 120.400 -0.011 0.000 2.769 160 D HA 0.536 4.984 4.640 -0.321 0.000 0.219 160 D C -0.995 175.388 176.300 0.138 0.000 1.245 160 D CA 0.376 54.414 54.000 0.064 0.000 0.801 160 D CB 1.477 42.349 40.800 0.119 0.000 1.598 160 D HN 0.141 nan 8.370 nan 0.000 0.485 161 S N 1.903 117.665 115.700 0.105 0.000 2.672 161 S HA 0.322 4.599 4.470 -0.321 0.000 0.271 161 S C 0.546 175.149 174.600 0.005 0.000 1.171 161 S CA -0.851 57.385 58.200 0.059 0.000 0.817 161 S CB 0.361 63.664 63.200 0.171 0.000 1.150 161 S HN 0.483 nan 8.310 nan 0.000 0.478 162 I N 0.059 120.499 120.570 -0.217 0.000 2.614 162 I HA 0.015 3.993 4.170 -0.321 0.000 0.258 162 I C 0.893 176.857 176.117 -0.254 0.000 1.189 162 I CA 1.139 62.276 61.300 -0.273 0.000 1.462 162 I CB -0.215 37.426 38.000 -0.599 0.000 1.092 162 I HN 0.646 nan 8.210 nan 0.000 0.442 163 F N 0.573 120.503 119.950 -0.033 0.000 2.771 163 F HA -0.012 4.324 4.527 -0.319 0.000 0.299 163 F C 1.994 177.788 175.800 -0.011 0.000 1.177 163 F CA 0.577 58.598 58.000 0.034 0.000 1.450 163 F CB -0.324 38.688 39.000 0.019 0.000 1.114 163 F HN -0.109 nan 8.300 nan 0.000 0.587 164 K N -0.858 119.533 120.400 -0.015 0.000 2.374 164 K HA 0.109 4.237 4.320 -0.321 0.000 0.196 164 K C 0.594 176.935 176.600 -0.432 0.000 1.023 164 K CA 0.325 56.471 56.287 -0.236 0.000 1.103 164 K CB 0.199 32.477 32.500 -0.369 0.000 0.848 164 K HN 0.339 nan 8.250 nan 0.000 0.528 165 H N 0.271 119.380 119.070 0.066 0.000 5.214 165 H HA 0.071 4.435 4.556 -0.320 0.000 0.090 165 H C 1.432 176.805 175.328 0.075 0.000 1.307 165 H CA -0.003 56.075 56.048 0.049 0.000 0.450 165 H CB -0.068 29.702 29.762 0.013 0.000 1.651 165 H HN 0.052 nan 8.280 nan 0.000 0.136 166 E N 1.029 121.365 120.200 0.226 0.000 2.482 166 E HA -0.090 4.068 4.350 -0.321 0.000 0.196 166 E C 0.438 177.147 176.600 0.181 0.000 1.047 166 E CA 0.816 57.317 56.400 0.168 0.000 0.869 166 E CB 0.036 29.812 29.700 0.128 0.000 0.836 166 E HN 0.426 nan 8.360 nan 0.000 0.520 167 Y N 1.254 121.559 120.300 0.008 0.000 2.555 167 Y HA 0.171 4.529 4.550 -0.320 0.000 0.259 167 Y C 2.240 178.314 175.900 0.291 0.000 1.179 167 Y CA -0.275 57.857 58.100 0.053 0.000 1.230 167 Y CB 0.598 38.797 38.460 -0.435 0.000 1.146 167 Y HN 0.059 nan 8.280 nan 0.000 0.526 168 Q N 0.224 120.206 119.800 0.304 0.000 1.994 168 Q HA -0.149 3.998 4.340 -0.321 0.000 0.198 168 Q C 1.035 177.175 176.000 0.233 0.000 0.976 168 Q CA 2.079 58.030 55.803 0.247 0.000 0.828 168 Q CB 0.177 29.001 28.738 0.144 0.000 0.894 168 Q HN 0.327 nan 8.270 nan 0.000 0.432 169 D N -0.300 120.212 120.400 0.188 0.000 2.162 169 D HA -0.031 4.416 4.640 -0.321 0.000 0.205 169 D C 1.911 178.281 176.300 0.117 0.000 0.964 169 D CA 0.786 54.876 54.000 0.150 0.000 0.847 169 D CB 0.043 40.913 40.800 0.117 0.000 0.988 169 D HN 0.222 nan 8.370 nan 0.000 0.480 170 R N -0.728 119.784 120.500 0.021 0.000 2.275 170 R HA 0.127 4.274 4.340 -0.321 0.000 0.199 170 R C 0.097 176.059 176.300 -0.563 0.000 0.989 170 R CA 0.299 56.212 56.100 -0.312 0.000 1.016 170 R CB 0.232 30.186 30.300 -0.576 0.000 0.918 170 R HN 0.059 nan 8.270 nan 0.000 0.473 171 F N -0.308 119.633 119.950 -0.015 0.000 2.546 171 F HA 0.594 4.928 4.527 -0.321 0.000 0.320 171 F C -0.147 175.705 175.800 0.086 0.000 1.076 171 F CA -1.349 56.668 58.000 0.030 0.000 0.928 171 F CB 1.728 40.822 39.000 0.157 0.000 1.189 171 F HN -0.216 nan 8.300 nan 0.000 0.465 172 A N 3.461 126.417 122.820 0.227 0.000 2.343 172 A HA 0.717 4.844 4.320 -0.321 0.000 0.308 172 A C -0.712 176.947 177.584 0.126 0.000 1.092 172 A CA -0.627 51.494 52.037 0.140 0.000 0.751 172 A CB 0.484 19.527 19.000 0.072 0.000 1.203 172 A HN 0.741 nan 8.150 nan 0.000 0.452 173 I N 3.440 124.033 120.570 0.038 0.000 2.533 173 I HA 0.109 4.087 4.170 -0.321 0.000 0.284 173 I C 1.342 177.462 176.117 0.004 0.000 1.109 173 I CA 0.038 61.319 61.300 -0.031 0.000 1.412 173 I CB 1.313 39.176 38.000 -0.228 0.000 1.396 173 I HN 0.625 nan 8.210 nan 0.000 0.543 174 V N 3.075 123.013 119.914 0.039 0.000 3.455 174 V HA 0.585 4.512 4.120 -0.321 0.000 0.250 174 V C 0.583 176.692 176.094 0.025 0.000 1.230 174 V CA 0.423 62.751 62.300 0.047 0.000 1.105 174 V CB 0.266 32.137 31.823 0.081 0.000 0.850 174 V HN 0.728 nan 8.190 nan 0.000 0.461 175 A N -0.344 122.482 122.820 0.010 0.000 2.594 175 A HA 0.815 4.943 4.320 -0.321 0.000 0.295 175 A C -1.331 176.200 177.584 -0.088 0.000 1.071 175 A CA -0.375 51.601 52.037 -0.101 0.000 0.685 175 A CB 2.145 21.019 19.000 -0.211 0.000 1.285 175 A HN 0.533 nan 8.150 nan 0.000 0.405 176 V N 0.842 120.648 119.914 -0.181 0.000 2.531 176 V HA 0.687 4.614 4.120 -0.321 0.000 0.301 176 V C 0.659 176.565 176.094 -0.313 0.000 1.034 176 V CA -0.134 62.073 62.300 -0.154 0.000 0.865 176 V CB 1.786 33.569 31.823 -0.067 0.000 0.995 176 V HN 1.381 nan 8.190 nan 0.000 0.424 177 G N 4.754 113.161 108.800 -0.654 0.000 2.325 177 G HA2 0.678 4.445 3.960 -0.321 0.000 0.298 177 G HA3 0.678 4.445 3.960 -0.321 0.000 0.298 177 G C -0.931 173.718 174.900 -0.419 0.000 1.134 177 G CA -0.367 44.108 45.100 -1.043 0.000 0.876 177 G HN 0.575 nan 8.290 nan 0.000 0.452 178 L N 1.958 123.088 121.223 -0.156 0.000 2.386 178 L HA 0.572 4.720 4.340 -0.321 0.000 0.271 178 L C 0.214 177.060 176.870 -0.041 0.000 0.993 178 L CA -0.959 53.855 54.840 -0.043 0.000 0.819 178 L CB 2.606 44.674 42.059 0.015 0.000 1.294 178 L HN 0.499 nan 8.230 nan 0.000 0.414 179 R N 3.988 124.424 120.500 -0.106 0.000 2.265 179 R HA 0.610 4.758 4.340 -0.321 0.000 0.328 179 R C -1.593 174.628 176.300 -0.133 0.000 0.969 179 R CA -0.548 55.363 56.100 -0.315 0.000 0.832 179 R CB 0.857 30.910 30.300 -0.411 0.000 1.139 179 R HN 0.629 nan 8.270 nan 0.000 0.457 180 L N 7.088 128.276 121.223 -0.058 0.000 2.276 180 L HA 0.448 4.596 4.340 -0.321 0.000 0.286 180 L C -2.149 174.781 176.870 0.099 0.000 1.024 180 L CA -2.448 52.452 54.840 0.100 0.000 0.826 180 L CB 1.789 43.980 42.059 0.219 0.000 1.211 180 L HN 0.463 nan 8.230 nan 0.000 0.422 181 P HA 0.065 nan 4.420 nan 0.000 0.268 181 P C 0.138 177.440 177.300 0.003 0.000 1.204 181 P CA -0.074 63.019 63.100 -0.011 0.000 0.768 181 P CB 0.780 32.495 31.700 0.024 0.000 0.842 182 K N 1.267 121.514 120.400 -0.256 0.000 2.148 182 K HA -0.092 4.035 4.320 -0.321 0.000 0.204 182 K C 0.864 177.446 176.600 -0.031 0.000 1.050 182 K CA 0.922 56.981 56.287 -0.381 0.000 0.942 182 K CB 0.091 32.184 32.500 -0.679 0.000 0.724 182 K HN 0.473 nan 8.250 nan 0.000 0.446 183 E N 1.054 121.248 120.200 -0.010 0.000 1.865 183 E HA -0.048 4.109 4.350 -0.321 0.000 0.269 183 E C -1.231 175.454 176.600 0.143 0.000 1.177 183 E CA -0.281 56.154 56.400 0.058 0.000 0.932 183 E CB -0.129 29.575 29.700 0.006 0.000 1.066 183 E HN 0.059 nan 8.360 nan 0.000 0.405 184 W N 3.842 125.155 121.300 0.021 0.000 2.216 184 W HA 0.101 4.563 4.660 -0.330 0.000 0.326 184 W C -0.232 176.300 176.519 0.022 0.000 1.319 184 W CA -0.267 57.099 57.345 0.036 0.000 1.213 184 W CB 0.569 30.062 29.460 0.055 0.000 1.171 184 W HN 0.300 nan 8.180 nan 0.000 0.557 185 Q N 8.362 127.807 119.800 -0.590 0.000 2.363 185 Q HA 0.414 4.561 4.340 -0.321 0.000 0.265 185 Q C -2.430 172.987 176.000 -0.971 0.000 1.032 185 Q CA -2.295 53.123 55.803 -0.640 0.000 0.746 185 Q CB 1.464 30.033 28.738 -0.282 0.000 1.237 185 Q HN 0.211 nan 8.270 nan 0.000 0.475 186 P HA 0.068 nan 4.420 nan 0.000 0.276 186 P C -0.789 176.309 177.300 -0.337 0.000 1.235 186 P CA -0.197 62.376 63.100 -0.879 0.000 0.772 186 P CB 1.045 32.258 31.700 -0.811 0.000 0.871 187 V N 5.682 125.509 119.914 -0.145 0.000 2.339 187 V HA 0.133 4.060 4.120 -0.321 0.000 0.261 187 V C 1.136 177.237 176.094 0.011 0.000 1.058 187 V CA 0.076 62.347 62.300 -0.048 0.000 0.897 187 V CB 0.074 31.900 31.823 0.005 0.000 1.052 187 V HN 0.460 nan 8.190 nan 0.000 0.480 188 L N 4.166 125.390 121.223 0.002 0.000 3.202 188 L HA 0.215 4.363 4.340 -0.321 0.000 0.278 188 L C 1.054 177.963 176.870 0.066 0.000 1.268 188 L CA 0.019 54.883 54.840 0.042 0.000 1.034 188 L CB 0.583 42.651 42.059 0.014 0.000 1.407 188 L HN 0.712 nan 8.230 nan 0.000 0.581 189 T N -3.006 111.593 114.554 0.076 0.000 3.243 189 T HA 0.319 4.476 4.350 -0.321 0.000 0.245 189 T C -0.645 174.140 174.700 0.141 0.000 1.263 189 T CA -0.378 61.761 62.100 0.065 0.000 1.228 189 T CB -0.319 68.554 68.868 0.009 0.000 1.097 189 T HN 0.187 nan 8.240 nan 0.000 0.628 190 Y N 0.151 120.478 120.300 0.046 0.000 2.333 190 Y HA 0.448 4.818 4.550 -0.301 0.000 0.319 190 Y C 0.806 176.792 175.900 0.144 0.000 1.200 190 Y CA 0.097 58.251 58.100 0.090 0.000 1.084 190 Y CB 0.962 39.501 38.460 0.131 0.000 1.268 190 Y HN 0.678 nan 8.280 nan 0.000 0.422 191 G N 4.402 113.237 108.800 0.059 0.000 2.629 191 G HA2 -0.377 3.391 3.960 -0.321 0.000 0.313 191 G HA3 -0.377 3.391 3.960 -0.321 0.000 0.313 191 G C 0.445 175.441 174.900 0.160 0.000 1.217 191 G CA 0.912 46.107 45.100 0.158 0.000 0.994 191 G HN 0.677 nan 8.290 nan 0.000 0.549 192 D N 0.884 121.399 120.400 0.192 0.000 2.339 192 D HA 0.181 4.629 4.640 -0.321 0.000 0.217 192 D C 2.534 178.894 176.300 0.099 0.000 1.050 192 D CA 0.219 54.291 54.000 0.121 0.000 0.856 192 D CB 0.232 41.097 40.800 0.108 0.000 0.922 192 D HN 0.347 nan 8.370 nan 0.000 0.518 193 L N 0.934 122.232 121.223 0.126 0.000 2.291 193 L HA -0.079 4.069 4.340 -0.321 0.000 0.214 193 L C 2.472 179.390 176.870 0.079 0.000 1.120 193 L CA 1.011 55.904 54.840 0.089 0.000 0.799 193 L CB -0.524 41.595 42.059 0.100 0.000 0.925 193 L HN 0.060 nan 8.230 nan 0.000 0.446 194 T N -3.003 111.603 114.554 0.086 0.000 3.007 194 T HA -0.145 4.012 4.350 -0.321 0.000 0.270 194 T C 1.735 176.461 174.700 0.042 0.000 1.107 194 T CA 0.652 62.786 62.100 0.056 0.000 1.118 194 T CB -0.248 68.649 68.868 0.048 0.000 0.889 194 T HN 0.353 nan 8.240 nan 0.000 0.506 195 R N 0.325 120.853 120.500 0.047 0.000 2.317 195 R HA 0.369 4.517 4.340 -0.321 0.000 0.208 195 R C 0.136 176.458 176.300 0.036 0.000 0.914 195 R CA -0.107 56.016 56.100 0.038 0.000 1.060 195 R CB -0.114 30.210 30.300 0.041 0.000 1.015 195 R HN 0.397 nan 8.270 nan 0.000 0.498 196 L N 1.412 122.659 121.223 0.039 0.000 2.350 196 L HA 0.136 4.283 4.340 -0.321 0.000 0.275 196 L C 0.261 177.151 176.870 0.034 0.000 1.099 196 L CA -0.635 54.229 54.840 0.040 0.000 0.808 196 L CB 0.653 42.743 42.059 0.051 0.000 1.149 196 L HN -0.091 nan 8.230 nan 0.000 0.442 197 D N 4.068 124.488 120.400 0.033 0.000 2.358 197 D HA 0.096 4.543 4.640 -0.321 0.000 0.258 197 D C -1.674 174.643 176.300 0.028 0.000 1.223 197 D CA -1.767 52.249 54.000 0.027 0.000 0.886 197 D CB 1.579 42.395 40.800 0.026 0.000 1.120 197 D HN 0.200 nan 8.370 nan 0.000 0.482 198 P HA -0.116 nan 4.420 nan 0.000 0.220 198 P C 1.259 178.563 177.300 0.007 0.000 1.148 198 P CA 1.277 64.376 63.100 -0.003 0.000 0.803 198 P CB 0.069 31.757 31.700 -0.021 0.000 0.782 199 T N -4.087 110.476 114.554 0.016 0.000 2.904 199 T HA -0.085 4.073 4.350 -0.321 0.000 0.267 199 T C 1.597 176.322 174.700 0.042 0.000 1.059 199 T CA 1.859 63.972 62.100 0.022 0.000 1.137 199 T CB -1.416 67.463 68.868 0.017 0.000 0.879 199 T HN 0.209 nan 8.240 nan 0.000 0.467 200 T N -1.032 113.552 114.554 0.049 0.000 3.044 200 T HA 0.371 4.528 4.350 -0.321 0.000 0.260 200 T C 0.533 175.286 174.700 0.089 0.000 1.019 200 T CA -0.291 61.844 62.100 0.060 0.000 0.921 200 T CB -0.274 68.619 68.868 0.042 0.000 1.053 200 T HN 0.278 nan 8.240 nan 0.000 0.533 201 V N 4.285 124.266 119.914 0.112 0.000 2.673 201 V HA 0.482 4.410 4.120 -0.321 0.000 0.303 201 V C 0.347 176.614 176.094 0.288 0.000 1.046 201 V CA 0.530 62.931 62.300 0.168 0.000 1.126 201 V CB 0.670 32.590 31.823 0.162 0.000 0.934 201 V HN 0.786 nan 8.190 nan 0.000 0.487 202 T N 4.138 118.825 114.554 0.222 0.000 2.932 202 T HA 0.576 4.734 4.350 -0.321 0.000 0.289 202 T C -2.068 172.612 174.700 -0.033 0.000 1.039 202 T CA -1.835 60.326 62.100 0.103 0.000 1.024 202 T CB 1.701 70.561 68.868 -0.014 0.000 1.090 202 T HN 0.407 nan 8.240 nan 0.000 0.496 203 P HA -0.090 nan 4.420 nan 0.000 0.216 203 P C 1.371 178.577 177.300 -0.156 0.000 1.150 203 P CA 1.097 63.859 63.100 -0.563 0.000 0.837 203 P CB 0.068 31.219 31.700 -0.914 0.000 0.786 204 Q N -0.705 119.009 119.800 -0.144 0.000 2.123 204 Q HA -0.115 4.032 4.340 -0.321 0.000 0.199 204 Q C 2.295 178.342 176.000 0.079 0.000 0.966 204 Q CA 1.370 57.154 55.803 -0.032 0.000 0.845 204 Q CB -0.771 27.917 28.738 -0.082 0.000 0.907 204 Q HN 0.383 nan 8.270 nan 0.000 0.439 205 Q N -0.558 119.273 119.800 0.051 0.000 2.124 205 Q HA -0.114 4.033 4.340 -0.321 0.000 0.202 205 Q C 1.991 178.042 176.000 0.084 0.000 0.977 205 Q CA 1.429 57.272 55.803 0.066 0.000 0.850 205 Q CB 0.040 28.817 28.738 0.065 0.000 0.901 205 Q HN 0.231 nan 8.270 nan 0.000 0.429 206 V N 0.243 120.232 119.914 0.125 0.000 2.379 206 V HA -0.216 3.711 4.120 -0.321 0.000 0.245 206 V C 1.832 177.979 176.094 0.087 0.000 1.044 206 V CA 1.562 63.933 62.300 0.118 0.000 1.036 206 V CB -0.580 31.371 31.823 0.212 0.000 0.664 206 V HN 0.318 nan 8.190 nan 0.000 0.453 207 F N 2.069 122.011 119.950 -0.013 0.000 2.069 207 F HA -0.206 4.241 4.527 -0.134 0.000 0.298 207 F C 2.365 178.155 175.800 -0.017 0.000 1.113 207 F CA 2.074 60.062 58.000 -0.021 0.000 1.214 207 F CB -0.384 38.592 39.000 -0.040 0.000 0.978 207 F HN 0.172 nan 8.300 nan 0.000 0.474 208 N N 0.788 119.529 118.700 0.068 0.000 2.166 208 N HA -0.144 4.404 4.740 -0.321 0.000 0.186 208 N C 1.986 177.449 175.510 -0.078 0.000 1.019 208 N CA 1.389 54.420 53.050 -0.031 0.000 0.856 208 N CB -0.815 37.706 38.487 0.056 0.000 0.993 208 N HN 0.453 nan 8.380 nan 0.000 0.426 209 A N 0.742 123.531 122.820 -0.053 0.000 1.873 209 A HA -0.056 4.072 4.320 -0.321 0.000 0.215 209 A C 2.521 180.027 177.584 -0.131 0.000 1.186 209 A CA 1.223 53.232 52.037 -0.048 0.000 0.616 209 A CB -0.728 18.253 19.000 -0.032 0.000 0.823 209 A HN 0.096 nan 8.150 nan 0.000 0.442 210 V N -0.845 118.918 119.914 -0.251 0.000 2.358 210 V HA -0.297 3.631 4.120 -0.321 0.000 0.246 210 V C 2.643 178.550 176.094 -0.312 0.000 1.047 210 V CA 1.966 64.013 62.300 -0.422 0.000 1.035 210 V CB -1.073 30.487 31.823 -0.439 0.000 0.658 210 V HN 0.705 nan 8.190 nan 0.000 0.452 211 C N -0.678 118.413 119.300 -0.347 0.000 2.425 211 C HA -0.194 4.073 4.460 -0.321 0.000 0.277 211 C C 2.663 177.576 174.990 -0.130 0.000 1.280 211 C CA 1.351 60.184 59.018 -0.309 0.000 1.744 211 C CB -1.406 26.063 27.740 -0.451 0.000 1.989 211 C HN 0.684 nan 8.230 nan 0.000 0.491 212 H N -0.139 118.832 119.070 -0.166 0.000 2.395 212 H HA -0.036 4.321 4.556 -0.331 0.000 0.299 212 H C 2.276 177.568 175.328 -0.060 0.000 1.070 212 H CA 1.362 57.355 56.048 -0.092 0.000 1.356 212 H CB -0.211 29.509 29.762 -0.069 0.000 1.401 212 H HN 0.422 nan 8.280 nan 0.000 0.524 213 M N 0.155 119.680 119.600 -0.125 0.000 2.086 213 M HA -0.169 4.119 4.480 -0.321 0.000 0.261 213 M C 2.584 178.854 176.300 -0.050 0.000 1.067 213 M CA 1.613 56.852 55.300 -0.100 0.000 1.116 213 M CB -0.133 32.450 32.600 -0.030 0.000 1.348 213 M HN 0.241 nan 8.290 nan 0.000 0.407 214 R N -0.849 119.633 120.500 -0.030 0.000 2.092 214 R HA -0.063 4.085 4.340 -0.321 0.000 0.231 214 R C 2.151 178.414 176.300 -0.060 0.000 1.119 214 R CA 1.690 57.789 56.100 -0.001 0.000 0.970 214 R CB -0.613 29.685 30.300 -0.002 0.000 0.864 214 R HN 0.350 nan 8.270 nan 0.000 0.440 215 T N 0.138 114.633 114.554 -0.098 0.000 2.821 215 T HA -0.130 4.027 4.350 -0.321 0.000 0.267 215 T C 1.992 176.634 174.700 -0.097 0.000 1.046 215 T CA 1.908 63.954 62.100 -0.090 0.000 1.139 215 T CB -0.246 68.580 68.868 -0.071 0.000 0.871 215 T HN 0.509 nan 8.240 nan 0.000 0.454 216 T N 0.068 114.525 114.554 -0.162 0.000 2.978 216 T HA 0.150 4.307 4.350 -0.321 0.000 0.262 216 T C 1.817 176.475 174.700 -0.070 0.000 1.063 216 T CA 0.513 62.524 62.100 -0.148 0.000 1.140 216 T CB -0.020 68.675 68.868 -0.290 0.000 0.886 216 T HN 0.320 nan 8.240 nan 0.000 0.470 217 K N 0.223 120.592 120.400 -0.051 0.000 2.287 217 K HA 0.369 4.496 4.320 -0.321 0.000 0.199 217 K C 0.442 177.046 176.600 0.007 0.000 1.061 217 K CA 0.033 56.321 56.287 0.003 0.000 0.976 217 K CB 0.210 32.728 32.500 0.030 0.000 0.898 217 K HN 0.295 nan 8.250 nan 0.000 0.492 218 L N 3.217 124.426 121.223 -0.024 0.000 2.371 218 L HA 0.251 4.399 4.340 -0.321 0.000 0.272 218 L C -2.293 174.501 176.870 -0.126 0.000 1.124 218 L CA -2.291 52.510 54.840 -0.065 0.000 0.816 218 L CB 0.159 42.186 42.059 -0.054 0.000 1.129 218 L HN -0.129 nan 8.230 nan 0.000 0.448 219 P HA 0.050 nan 4.420 nan 0.000 0.271 219 P C -1.052 176.132 177.300 -0.193 0.000 1.216 219 P CA -0.229 62.665 63.100 -0.344 0.000 0.771 219 P CB 0.495 31.794 31.700 -0.668 0.000 0.864 220 D N 4.036 124.359 120.400 -0.127 0.000 2.280 220 D HA 0.165 4.613 4.640 -0.321 0.000 0.243 220 D C -1.612 174.635 176.300 -0.089 0.000 1.129 220 D CA -2.443 51.503 54.000 -0.090 0.000 0.848 220 D CB 0.824 41.591 40.800 -0.055 0.000 1.107 220 D HN 0.074 nan 8.370 nan 0.000 0.471 221 P HA -0.173 nan 4.420 nan 0.000 0.217 221 P C 1.032 178.301 177.300 -0.052 0.000 1.148 221 P CA 1.138 64.184 63.100 -0.090 0.000 0.828 221 P CB 0.307 31.955 31.700 -0.086 0.000 0.783 222 K N -0.788 119.587 120.400 -0.041 0.000 2.148 222 K HA -0.019 4.109 4.320 -0.321 0.000 0.204 222 K C 1.921 178.510 176.600 -0.018 0.000 1.050 222 K CA 0.932 57.203 56.287 -0.027 0.000 0.942 222 K CB -0.967 31.520 32.500 -0.023 0.000 0.724 222 K HN 0.155 nan 8.250 nan 0.000 0.446 223 V N 0.820 120.722 119.914 -0.019 0.000 2.273 223 V HA -0.115 3.812 4.120 -0.321 0.000 0.242 223 V C 0.316 176.411 176.094 0.002 0.000 1.035 223 V CA 1.106 63.403 62.300 -0.004 0.000 1.013 223 V CB -0.347 31.478 31.823 0.004 0.000 0.652 223 V HN 0.320 nan 8.190 nan 0.000 0.452 224 N N -0.657 118.039 118.700 -0.007 0.000 2.454 224 N HA 0.528 5.076 4.740 -0.321 0.000 0.291 224 N C -0.120 175.368 175.510 -0.037 0.000 1.079 224 N CA -0.136 52.915 53.050 0.001 0.000 0.893 224 N CB 1.740 40.246 38.487 0.031 0.000 1.512 224 N HN 0.344 nan 8.380 nan 0.000 0.497 225 G N 1.402 110.193 108.800 -0.014 0.000 2.353 225 G HA2 0.261 4.029 3.960 -0.321 0.000 0.239 225 G HA3 0.261 4.029 3.960 -0.321 0.000 0.239 225 G C -0.193 174.560 174.900 -0.245 0.000 1.295 225 G CA 0.208 45.278 45.100 -0.050 0.000 0.884 225 G HN 0.849 nan 8.290 nan 0.000 0.537 226 N N -1.257 117.163 118.700 -0.467 0.000 3.046 226 N HA 0.556 5.103 4.740 -0.321 0.000 0.243 226 N C -0.450 174.611 175.510 -0.749 0.000 1.452 226 N CA -0.370 52.112 53.050 -0.946 0.000 0.882 226 N CB 1.289 39.470 38.487 -0.510 0.000 1.425 226 N HN 0.568 nan 8.380 nan 0.000 0.517 227 A N 0.015 122.398 122.820 -0.728 0.000 2.911 227 A HA 0.770 4.898 4.320 -0.321 0.000 0.304 227 A C 1.092 178.589 177.584 -0.145 0.000 1.144 227 A CA 0.195 52.082 52.037 -0.251 0.000 0.988 227 A CB -1.353 17.643 19.000 -0.007 0.000 1.141 227 A HN 1.636 nan 8.150 nan 0.000 0.552 228 G N 0.308 109.012 108.800 -0.161 0.000 2.547 228 G HA2 -0.204 3.563 3.960 -0.321 0.000 0.271 228 G HA3 -0.204 3.563 3.960 -0.321 0.000 0.271 228 G C 0.296 175.176 174.900 -0.033 0.000 1.209 228 G CA -0.057 44.986 45.100 -0.094 0.000 0.959 228 G HN 1.077 nan 8.290 nan 0.000 0.563 229 S N 0.596 116.298 115.700 0.004 0.000 2.481 229 S HA 0.340 4.618 4.470 -0.321 0.000 0.282 229 S C 0.867 175.522 174.600 0.091 0.000 1.243 229 S CA 0.419 58.667 58.200 0.081 0.000 1.078 229 S CB 0.752 64.006 63.200 0.091 0.000 0.916 229 S HN 0.653 nan 8.310 nan 0.000 0.495 230 F N 3.181 123.118 119.950 -0.020 0.000 2.186 230 F HA 0.135 4.468 4.527 -0.323 0.000 0.299 230 F C 0.257 175.889 175.800 -0.280 0.000 1.090 230 F CA 1.051 58.957 58.000 -0.157 0.000 1.307 230 F CB 0.156 38.997 39.000 -0.264 0.000 1.019 230 F HN 0.470 nan 8.300 nan 0.000 0.489 231 F N 0.623 120.733 119.950 0.268 0.000 2.470 231 F HA 0.372 4.706 4.527 -0.322 0.000 0.329 231 F C 0.339 176.208 175.800 0.115 0.000 1.072 231 F CA -1.153 56.952 58.000 0.175 0.000 0.989 231 F CB 0.738 39.859 39.000 0.202 0.000 1.193 231 F HN -0.445 nan 8.300 nan 0.000 0.481 232 K N 1.162 121.742 120.400 0.300 0.000 2.202 232 K HA 0.152 4.279 4.320 -0.321 0.000 0.264 232 K C -0.444 176.339 176.600 0.305 0.000 1.010 232 K CA -0.676 55.769 56.287 0.263 0.000 0.940 232 K CB 0.321 32.958 32.500 0.228 0.000 0.983 232 K HN 0.457 nan 8.250 nan 0.000 0.475 233 N N 3.971 122.891 118.700 0.366 0.000 2.416 233 N HA 0.064 4.612 4.740 -0.321 0.000 0.265 233 N C -2.404 173.180 175.510 0.125 0.000 1.195 233 N CA -1.056 52.105 53.050 0.185 0.000 0.943 233 N CB 0.331 38.866 38.487 0.080 0.000 1.115 233 N HN 0.292 nan 8.380 nan 0.000 0.481 234 P HA -0.007 nan 4.420 nan 0.000 0.265 234 P C -0.262 177.044 177.300 0.010 0.000 1.222 234 P CA -0.052 63.081 63.100 0.054 0.000 0.767 234 P CB 0.536 32.240 31.700 0.007 0.000 0.801 235 V N 5.817 125.759 119.914 0.046 0.000 2.339 235 V HA 0.106 4.034 4.120 -0.321 0.000 0.261 235 V C 1.046 177.161 176.094 0.036 0.000 1.058 235 V CA -0.303 62.007 62.300 0.016 0.000 0.897 235 V CB 0.758 32.609 31.823 0.048 0.000 1.052 235 V HN 0.422 nan 8.190 nan 0.000 0.480 236 V N 2.806 122.729 119.914 0.016 0.000 3.093 236 V HA 0.812 4.740 4.120 -0.321 0.000 0.320 236 V C 0.516 176.626 176.094 0.026 0.000 1.093 236 V CA -0.554 61.765 62.300 0.031 0.000 1.016 236 V CB 1.852 33.691 31.823 0.026 0.000 1.096 236 V HN 0.774 nan 8.190 nan 0.000 0.452 237 S N 1.216 116.937 115.700 0.034 0.000 2.608 237 S HA 0.512 4.789 4.470 -0.321 0.000 0.261 237 S C 1.333 175.945 174.600 0.021 0.000 1.314 237 S CA 0.068 58.286 58.200 0.029 0.000 0.992 237 S CB 0.917 64.138 63.200 0.034 0.000 0.935 237 S HN 1.821 nan 8.310 nan 0.000 0.564 238 A N 0.705 123.536 122.820 0.017 0.000 1.902 238 A HA -0.065 4.062 4.320 -0.321 0.000 0.217 238 A C 2.147 179.740 177.584 0.015 0.000 1.181 238 A CA 1.518 53.562 52.037 0.012 0.000 0.623 238 A CB -1.013 17.994 19.000 0.011 0.000 0.818 238 A HN 0.944 nan 8.150 nan 0.000 0.443 239 E N -0.924 119.288 120.200 0.020 0.000 2.107 239 E HA -0.100 4.057 4.350 -0.321 0.000 0.191 239 E C 2.037 178.656 176.600 0.032 0.000 0.982 239 E CA 1.432 57.846 56.400 0.024 0.000 0.809 239 E CB -0.268 29.447 29.700 0.025 0.000 0.756 239 E HN 0.585 nan 8.360 nan 0.000 0.459 240 T N 1.017 115.593 114.554 0.038 0.000 2.788 240 T HA -0.142 4.015 4.350 -0.321 0.000 0.268 240 T C 1.993 176.722 174.700 0.047 0.000 1.044 240 T CA 1.209 63.340 62.100 0.050 0.000 1.139 240 T CB -0.153 68.749 68.868 0.057 0.000 0.867 240 T HN 0.221 nan 8.240 nan 0.000 0.454 241 A N 1.329 124.165 122.820 0.028 0.000 1.930 241 A HA -0.035 4.093 4.320 -0.321 0.000 0.217 241 A C 2.230 179.825 177.584 0.019 0.000 1.175 241 A CA 1.590 53.635 52.037 0.013 0.000 0.627 241 A CB -0.432 18.562 19.000 -0.011 0.000 0.815 241 A HN 0.442 nan 8.150 nan 0.000 0.443 242 K N -0.321 120.090 120.400 0.019 0.000 2.057 242 K HA -0.026 4.101 4.320 -0.321 0.000 0.206 242 K C 2.154 178.772 176.600 0.030 0.000 1.050 242 K CA 1.058 57.355 56.287 0.017 0.000 0.935 242 K CB -0.281 32.225 32.500 0.012 0.000 0.715 242 K HN 0.358 nan 8.250 nan 0.000 0.439 243 A N 1.408 124.253 122.820 0.042 0.000 1.930 243 A HA -0.139 3.989 4.320 -0.321 0.000 0.217 243 A C 2.082 179.718 177.584 0.087 0.000 1.175 243 A CA 1.195 53.263 52.037 0.052 0.000 0.627 243 A CB -0.542 18.491 19.000 0.055 0.000 0.815 243 A HN 0.430 nan 8.150 nan 0.000 0.443 244 L N -0.732 120.568 121.223 0.128 0.000 2.056 244 L HA -0.047 4.100 4.340 -0.321 0.000 0.207 244 L C 2.204 179.227 176.870 0.255 0.000 1.078 244 L CA 1.180 56.169 54.840 0.248 0.000 0.749 244 L CB -0.159 42.034 42.059 0.223 0.000 0.901 244 L HN 0.382 nan 8.230 nan 0.000 0.433 245 L N -1.009 120.287 121.223 0.123 0.000 2.376 245 L HA -0.113 4.035 4.340 -0.321 0.000 0.219 245 L C 2.446 179.341 176.870 0.041 0.000 1.133 245 L CA 0.525 55.410 54.840 0.075 0.000 0.816 245 L CB -0.280 41.783 42.059 0.007 0.000 0.933 245 L HN 0.213 nan 8.230 nan 0.000 0.449 246 S N -0.684 115.030 115.700 0.024 0.000 2.383 246 S HA -0.230 4.047 4.470 -0.321 0.000 0.227 246 S C 1.895 176.450 174.600 -0.075 0.000 1.026 246 S CA 1.200 59.389 58.200 -0.019 0.000 0.981 246 S CB -0.051 63.138 63.200 -0.018 0.000 0.818 246 S HN 0.461 nan 8.310 nan 0.000 0.472 247 Q N -0.602 119.122 119.800 -0.127 0.000 2.204 247 Q HA 0.116 4.264 4.340 -0.321 0.000 0.198 247 Q C -0.569 175.077 176.000 -0.590 0.000 0.946 247 Q CA 0.733 56.285 55.803 -0.418 0.000 0.859 247 Q CB 0.271 28.649 28.738 -0.600 0.000 0.946 247 Q HN 0.480 nan 8.270 nan 0.000 0.474 248 F N 0.916 120.932 119.950 0.111 0.000 2.449 248 F HA 0.349 4.684 4.527 -0.320 0.000 0.344 248 F C -1.891 173.955 175.800 0.077 0.000 1.180 248 F CA -2.164 55.949 58.000 0.189 0.000 1.209 248 F CB 1.452 40.706 39.000 0.423 0.000 1.440 248 F HN 0.068 nan 8.300 nan 0.000 0.526 249 P HA -0.111 nan 4.420 nan 0.000 0.226 249 P C 1.297 178.578 177.300 -0.031 0.000 1.153 249 P CA 1.215 64.332 63.100 0.028 0.000 0.777 249 P CB -0.106 31.599 31.700 0.009 0.000 0.794 250 T N -3.671 110.886 114.554 0.005 0.000 3.129 250 T HA 0.382 4.539 4.350 -0.321 0.000 0.251 250 T C 0.963 175.349 174.700 -0.523 0.000 1.117 250 T CA -0.274 61.763 62.100 -0.105 0.000 1.034 250 T CB -0.602 68.325 68.868 0.097 0.000 0.968 250 T HN 0.062 nan 8.240 nan 0.000 0.526 251 A N 3.264 125.653 122.820 -0.719 0.000 2.491 251 A HA 0.498 4.625 4.320 -0.321 0.000 0.261 251 A C -2.357 174.676 177.584 -0.919 0.000 1.101 251 A CA -1.357 49.834 52.037 -1.410 0.000 0.772 251 A CB -0.230 18.297 19.000 -0.789 0.000 1.043 251 A HN 0.270 nan 8.150 nan 0.000 0.501 252 P HA 0.210 nan 4.420 nan 0.000 0.267 252 P C -0.809 176.129 177.300 -0.604 0.000 1.209 252 P CA 0.195 62.884 63.100 -0.686 0.000 0.763 252 P CB 0.407 31.746 31.700 -0.602 0.000 0.816 253 N N 1.059 119.390 118.700 -0.615 0.000 2.405 253 N HA 0.478 5.025 4.740 -0.321 0.000 0.274 253 N C -1.857 173.335 175.510 -0.530 0.000 1.170 253 N CA -0.825 51.927 53.050 -0.497 0.000 0.848 253 N CB 1.024 39.335 38.487 -0.293 0.000 1.629 253 N HN 0.070 nan 8.380 nan 0.000 0.481 254 Y N -0.198 120.025 120.300 -0.129 0.000 2.391 254 Y HA 0.575 4.931 4.550 -0.322 0.000 0.341 254 Y C -2.399 173.449 175.900 -0.087 0.000 0.965 254 Y CA -2.363 55.675 58.100 -0.103 0.000 1.067 254 Y CB 2.109 40.510 38.460 -0.100 0.000 1.199 254 Y HN 0.460 nan 8.280 nan 0.000 0.450 255 P HA 0.124 nan 4.420 nan 0.000 0.275 255 P C -0.714 176.606 177.300 0.033 0.000 1.227 255 P CA -0.268 62.857 63.100 0.042 0.000 0.781 255 P CB 1.277 32.995 31.700 0.029 0.000 0.906 256 Q N 1.162 120.972 119.800 0.017 0.000 2.166 256 Q HA 0.418 4.566 4.340 -0.321 0.000 0.226 256 Q C 1.471 177.481 176.000 0.016 0.000 0.989 256 Q CA -0.750 55.062 55.803 0.013 0.000 0.966 256 Q CB 0.737 29.482 28.738 0.012 0.000 1.173 256 Q HN 0.473 nan 8.270 nan 0.000 0.509 257 A N 0.987 123.819 122.820 0.021 0.000 1.902 257 A HA -0.188 3.939 4.320 -0.321 0.000 0.217 257 A C 1.239 178.835 177.584 0.021 0.000 1.181 257 A CA 2.087 54.137 52.037 0.021 0.000 0.623 257 A CB -0.493 18.524 19.000 0.029 0.000 0.818 257 A HN 0.791 nan 8.150 nan 0.000 0.443 258 D N -1.916 118.499 120.400 0.025 0.000 2.363 258 D HA 0.203 4.651 4.640 -0.321 0.000 0.220 258 D C 1.189 177.500 176.300 0.018 0.000 0.994 258 D CA 1.154 55.168 54.000 0.023 0.000 0.890 258 D CB -0.535 40.282 40.800 0.028 0.000 0.906 258 D HN 0.903 nan 8.370 nan 0.000 0.530 259 G N 0.189 108.999 108.800 0.017 0.000 2.176 259 G HA2 -0.258 3.510 3.960 -0.321 0.000 0.232 259 G HA3 -0.258 3.510 3.960 -0.321 0.000 0.232 259 G C 0.390 175.297 174.900 0.013 0.000 0.986 259 G CA 0.350 45.458 45.100 0.013 0.000 0.643 259 G HN 0.757 nan 8.290 nan 0.000 0.522 260 S N -1.066 114.644 115.700 0.015 0.000 2.655 260 S HA 0.767 5.045 4.470 -0.321 0.000 0.265 260 S C 0.029 174.631 174.600 0.002 0.000 1.240 260 S CA -0.139 58.068 58.200 0.013 0.000 0.986 260 S CB 2.459 65.671 63.200 0.021 0.000 0.985 260 S HN 1.083 nan 8.310 nan 0.000 0.562 261 V N 1.181 121.090 119.914 -0.008 0.000 2.483 261 V HA 0.458 4.386 4.120 -0.321 0.000 0.297 261 V C -0.135 175.926 176.094 -0.055 0.000 1.027 261 V CA -0.801 61.483 62.300 -0.028 0.000 0.855 261 V CB 1.585 33.387 31.823 -0.034 0.000 0.995 261 V HN 0.943 nan 8.190 nan 0.000 0.424 262 K N 5.551 125.905 120.400 -0.078 0.000 2.267 262 K HA 0.560 4.688 4.320 -0.321 0.000 0.282 262 K C -0.951 175.552 176.600 -0.160 0.000 1.078 262 K CA -0.411 55.794 56.287 -0.137 0.000 0.903 262 K CB 0.564 32.942 32.500 -0.203 0.000 1.111 262 K HN 0.603 nan 8.250 nan 0.000 0.475 263 L N 2.789 123.920 121.223 -0.153 0.000 2.379 263 L HA 0.412 4.560 4.340 -0.321 0.000 0.269 263 L C 0.310 177.079 176.870 -0.169 0.000 1.084 263 L CA -0.985 53.739 54.840 -0.193 0.000 0.802 263 L CB 1.556 43.508 42.059 -0.177 0.000 1.175 263 L HN 0.646 nan 8.230 nan 0.000 0.448 264 A N 1.437 124.139 122.820 -0.196 0.000 2.395 264 A HA 0.481 4.608 4.320 -0.321 0.000 0.286 264 A C 0.967 178.531 177.584 -0.033 0.000 1.193 264 A CA 0.199 52.175 52.037 -0.101 0.000 0.852 264 A CB 0.624 19.555 19.000 -0.116 0.000 1.118 264 A HN 0.945 nan 8.150 nan 0.000 0.524 265 A N 3.373 126.191 122.820 -0.002 0.000 1.898 265 A HA 0.115 4.242 4.320 -0.321 0.000 0.216 265 A C 2.210 179.798 177.584 0.007 0.000 1.181 265 A CA 1.951 53.983 52.037 -0.008 0.000 0.620 265 A CB -1.024 18.020 19.000 0.073 0.000 0.819 265 A HN 1.211 nan 8.150 nan 0.000 0.442 266 G N -1.782 107.058 108.800 0.066 0.000 2.450 266 G HA2 -0.285 3.482 3.960 -0.321 0.000 0.220 266 G HA3 -0.285 3.482 3.960 -0.321 0.000 0.220 266 G C 1.383 176.317 174.900 0.056 0.000 1.130 266 G CA 1.072 46.216 45.100 0.072 0.000 0.760 266 G HN 0.679 nan 8.290 nan 0.000 0.557 267 W N 1.041 122.268 121.300 -0.122 0.000 2.378 267 W HA 0.070 4.536 4.660 -0.324 0.000 0.313 267 W C 2.393 178.780 176.519 -0.221 0.000 1.197 267 W CA 1.114 58.368 57.345 -0.151 0.000 1.304 267 W CB -0.300 29.052 29.460 -0.180 0.000 1.148 267 W HN 0.108 nan 8.180 nan 0.000 0.494 268 L N 0.208 121.345 121.223 -0.143 0.000 2.042 268 L HA -0.260 3.888 4.340 -0.321 0.000 0.210 268 L C 2.363 179.034 176.870 -0.330 0.000 1.076 268 L CA 1.480 55.990 54.840 -0.549 0.000 0.749 268 L CB -0.875 40.777 42.059 -0.679 0.000 0.893 268 L HN 0.045 nan 8.230 nan 0.000 0.432 269 I N -0.280 120.160 120.570 -0.217 0.000 2.315 269 I HA -0.267 3.711 4.170 -0.321 0.000 0.248 269 I C 2.215 178.247 176.117 -0.143 0.000 1.117 269 I CA 1.246 62.458 61.300 -0.147 0.000 1.404 269 I CB -0.300 37.654 38.000 -0.077 0.000 1.071 269 I HN 0.279 nan 8.210 nan 0.000 0.419 270 D N 0.485 120.776 120.400 -0.183 0.000 2.144 270 D HA -0.194 4.254 4.640 -0.321 0.000 0.200 270 D C 2.166 178.306 176.300 -0.267 0.000 0.978 270 D CA 1.223 55.105 54.000 -0.197 0.000 0.833 270 D CB 0.070 40.749 40.800 -0.202 0.000 0.961 270 D HN 0.160 nan 8.370 nan 0.000 0.470 271 Q N -0.607 118.948 119.800 -0.409 0.000 2.291 271 Q HA -0.031 4.116 4.340 -0.321 0.000 0.205 271 Q C 1.970 177.852 176.000 -0.197 0.000 0.970 271 Q CA 0.524 56.099 55.803 -0.380 0.000 0.876 271 Q CB -0.358 28.062 28.738 -0.531 0.000 0.935 271 Q HN 0.425 nan 8.270 nan 0.000 0.455 272 C N 0.414 119.630 119.300 -0.141 0.000 2.626 272 C HA 0.088 4.355 4.460 -0.321 0.000 0.266 272 C C 0.497 175.429 174.990 -0.097 0.000 1.317 272 C CA -0.286 58.660 59.018 -0.119 0.000 1.716 272 C CB -0.930 26.741 27.740 -0.114 0.000 1.819 272 C HN 0.539 nan 8.230 nan 0.000 0.578 273 Q N -0.632 119.110 119.800 -0.097 0.000 2.459 273 Q HA -0.190 3.957 4.340 -0.321 0.000 0.314 273 Q C 0.309 176.291 176.000 -0.030 0.000 1.432 273 Q CA 0.327 56.092 55.803 -0.064 0.000 0.823 273 Q CB -1.577 27.130 28.738 -0.052 0.000 1.124 273 Q HN 0.678 nan 8.270 nan 0.000 0.392 274 L N -0.714 120.492 121.223 -0.028 0.000 2.693 274 L HA 0.173 4.320 4.340 -0.321 0.000 0.235 274 L C 0.554 177.436 176.870 0.019 0.000 1.127 274 L CA -0.153 54.695 54.840 0.014 0.000 0.914 274 L CB 0.213 42.279 42.059 0.013 0.000 1.193 274 L HN 0.101 nan 8.230 nan 0.000 0.502 275 K N 1.122 121.519 120.400 -0.005 0.000 2.436 275 K HA 0.238 4.365 4.320 -0.321 0.000 0.282 275 K C 1.108 177.700 176.600 -0.014 0.000 1.044 275 K CA 0.781 57.062 56.287 -0.009 0.000 1.028 275 K CB 0.412 32.894 32.500 -0.029 0.000 0.919 275 K HN 0.236 nan 8.250 nan 0.000 0.474 276 G N 2.695 111.488 108.800 -0.013 0.000 2.176 276 G HA2 -0.285 3.482 3.960 -0.321 0.000 0.253 276 G HA3 -0.285 3.482 3.960 -0.321 0.000 0.253 276 G C 0.031 174.931 174.900 0.000 0.000 0.979 276 G CA 0.051 45.140 45.100 -0.018 0.000 0.641 276 G HN 0.532 nan 8.290 nan 0.000 0.530 277 M N 1.659 121.270 119.600 0.019 0.000 2.219 277 M HA 0.525 4.812 4.480 -0.321 0.000 0.353 277 M C 0.256 176.565 176.300 0.015 0.000 1.304 277 M CA 0.324 55.638 55.300 0.023 0.000 1.115 277 M CB 0.385 33.024 32.600 0.065 0.000 1.664 277 M HN 0.270 nan 8.290 nan 0.000 0.459 278 Q N 5.297 125.093 119.800 -0.007 0.000 2.321 278 Q HA 0.492 4.639 4.340 -0.321 0.000 0.270 278 Q C -1.305 174.678 176.000 -0.028 0.000 1.032 278 Q CA -0.664 55.134 55.803 -0.008 0.000 0.784 278 Q CB 2.126 30.862 28.738 -0.004 0.000 1.264 278 Q HN 0.611 nan 8.270 nan 0.000 0.448 279 I N 2.962 123.520 120.570 -0.021 0.000 2.388 279 I HA 0.301 4.278 4.170 -0.321 0.000 0.281 279 I C 0.987 177.098 176.117 -0.010 0.000 1.046 279 I CA 0.477 61.762 61.300 -0.025 0.000 1.187 279 I CB -0.058 37.929 38.000 -0.020 0.000 1.351 279 I HN 0.965 nan 8.210 nan 0.000 0.472 280 G N 5.721 114.516 108.800 -0.010 0.000 2.543 280 G HA2 -0.290 3.478 3.960 -0.321 0.000 0.286 280 G HA3 -0.290 3.478 3.960 -0.321 0.000 0.286 280 G C 0.859 175.760 174.900 0.002 0.000 1.153 280 G CA 0.198 45.295 45.100 -0.004 0.000 0.968 280 G HN 0.723 nan 8.290 nan 0.000 0.544 281 G N 0.942 109.744 108.800 0.005 0.000 2.777 281 G HA2 0.579 4.347 3.960 -0.321 0.000 0.211 281 G HA3 0.579 4.347 3.960 -0.321 0.000 0.211 281 G C 0.836 175.754 174.900 0.029 0.000 1.149 281 G CA 1.550 46.658 45.100 0.015 0.000 0.785 281 G HN 1.840 nan 8.290 nan 0.000 0.536 282 A N 0.020 122.853 122.820 0.020 0.000 2.354 282 A HA 0.806 4.933 4.320 -0.321 0.000 0.269 282 A C 0.136 177.740 177.584 0.033 0.000 1.109 282 A CA 0.383 52.440 52.037 0.033 0.000 0.800 282 A CB 0.810 19.806 19.000 -0.006 0.000 1.045 282 A HN 1.146 nan 8.150 nan 0.000 0.489 283 A N 1.437 124.289 122.820 0.053 0.000 2.549 283 A HA 0.622 4.749 4.320 -0.321 0.000 0.297 283 A C -0.934 176.690 177.584 0.067 0.000 1.061 283 A CA -0.454 51.613 52.037 0.050 0.000 0.690 283 A CB 1.155 20.185 19.000 0.050 0.000 1.287 283 A HN 1.117 nan 8.150 nan 0.000 0.402 284 V N 3.407 123.361 119.914 0.066 0.000 2.432 284 V HA 0.195 4.122 4.120 -0.321 0.000 0.275 284 V C 0.676 176.828 176.094 0.097 0.000 1.043 284 V CA -0.389 61.966 62.300 0.092 0.000 0.925 284 V CB 0.954 32.829 31.823 0.087 0.000 0.985 284 V HN 0.919 nan 8.190 nan 0.000 0.466 285 H N 4.959 124.048 119.070 0.032 0.000 2.815 285 H HA 0.173 4.539 4.556 -0.315 0.000 0.350 285 H C 1.048 176.387 175.328 0.019 0.000 1.080 285 H CA 0.218 56.278 56.048 0.020 0.000 1.433 285 H CB 0.886 30.657 29.762 0.015 0.000 1.432 285 H HN 0.573 nan 8.280 nan 0.000 0.592 286 R N 2.217 122.436 120.500 -0.468 0.000 2.193 286 R HA -0.109 4.039 4.340 -0.321 0.000 0.213 286 R C 1.590 177.809 176.300 -0.136 0.000 1.055 286 R CA 0.898 56.846 56.100 -0.254 0.000 0.995 286 R CB 0.313 30.456 30.300 -0.262 0.000 0.893 286 R HN 0.588 nan 8.270 nan 0.000 0.459 287 Q N -0.125 119.627 119.800 -0.080 0.000 2.123 287 Q HA 0.088 4.235 4.340 -0.321 0.000 0.193 287 Q C 0.091 176.193 176.000 0.169 0.000 0.981 287 Q CA 0.998 56.867 55.803 0.109 0.000 0.833 287 Q CB 0.554 29.409 28.738 0.195 0.000 0.914 287 Q HN -0.021 nan 8.270 nan 0.000 0.484 288 Q N 0.343 120.319 119.800 0.294 0.000 2.490 288 Q HA 0.378 4.525 4.340 -0.321 0.000 0.226 288 Q C 0.142 176.245 176.000 0.173 0.000 1.132 288 Q CA 0.123 56.030 55.803 0.173 0.000 0.928 288 Q CB 1.087 29.886 28.738 0.102 0.000 1.299 288 Q HN 0.374 nan 8.270 nan 0.000 0.528 289 A N 2.911 125.806 122.820 0.126 0.000 2.024 289 A HA -0.190 3.937 4.320 -0.321 0.000 0.220 289 A C 1.622 179.300 177.584 0.156 0.000 1.164 289 A CA 1.385 53.488 52.037 0.111 0.000 0.643 289 A CB -0.285 18.746 19.000 0.051 0.000 0.806 289 A HN 0.593 nan 8.150 nan 0.000 0.451 290 L N -1.958 119.369 121.223 0.175 0.000 2.376 290 L HA 0.163 4.310 4.340 -0.321 0.000 0.219 290 L C 0.507 177.543 176.870 0.275 0.000 1.133 290 L CA 0.264 55.268 54.840 0.273 0.000 0.816 290 L CB -1.441 40.767 42.059 0.249 0.000 0.933 290 L HN -0.045 nan 8.230 nan 0.000 0.449 291 V N 2.968 122.988 119.914 0.176 0.000 2.389 291 V HA 0.240 4.167 4.120 -0.321 0.000 0.264 291 V C 0.430 176.591 176.094 0.113 0.000 1.049 291 V CA -0.437 61.930 62.300 0.112 0.000 0.932 291 V CB 0.721 32.541 31.823 -0.006 0.000 1.011 291 V HN 0.191 nan 8.190 nan 0.000 0.475 292 L N 6.778 128.065 121.223 0.107 0.000 2.349 292 L HA 0.593 4.740 4.340 -0.321 0.000 0.275 292 L C -0.005 176.891 176.870 0.044 0.000 1.115 292 L CA -0.162 54.712 54.840 0.055 0.000 0.820 292 L CB 1.058 43.027 42.059 -0.149 0.000 1.135 292 L HN 0.629 nan 8.230 nan 0.000 0.445 293 I N -0.666 119.957 120.570 0.088 0.000 2.689 293 I HA 0.445 4.422 4.170 -0.321 0.000 0.299 293 I C -0.435 175.792 176.117 0.184 0.000 1.059 293 I CA -0.882 60.452 61.300 0.057 0.000 1.055 293 I CB 2.009 40.044 38.000 0.057 0.000 1.243 293 I HN 0.405 nan 8.210 nan 0.000 0.425 294 N N 4.355 123.180 118.700 0.208 0.000 2.508 294 N HA 0.021 4.568 4.740 -0.321 0.000 0.253 294 N C 0.575 176.148 175.510 0.105 0.000 1.145 294 N CA 0.352 53.527 53.050 0.208 0.000 0.973 294 N CB 0.482 39.129 38.487 0.267 0.000 1.305 294 N HN 0.786 nan 8.380 nan 0.000 0.506 295 E N 1.832 122.082 120.200 0.083 0.000 2.086 295 E HA -0.070 4.087 4.350 -0.321 0.000 0.190 295 E C -0.725 175.899 176.600 0.040 0.000 0.975 295 E CA 0.889 57.323 56.400 0.057 0.000 0.813 295 E CB 0.367 30.096 29.700 0.048 0.000 0.768 295 E HN 0.523 nan 8.360 nan 0.000 0.457 296 D N 0.356 120.777 120.400 0.035 0.000 2.411 296 D HA 0.093 4.541 4.640 -0.321 0.000 0.239 296 D C -1.252 175.058 176.300 0.017 0.000 1.307 296 D CA -0.305 53.708 54.000 0.022 0.000 0.930 296 D CB -0.325 40.484 40.800 0.015 0.000 1.395 296 D HN -0.044 nan 8.370 nan 0.000 0.536 297 N N 0.939 119.649 118.700 0.016 0.000 2.667 297 N HA -0.180 4.368 4.740 -0.321 0.000 0.263 297 N C -0.363 175.146 175.510 -0.001 0.000 1.038 297 N CA 0.949 54.002 53.050 0.004 0.000 0.749 297 N CB -0.996 37.489 38.487 -0.004 0.000 0.892 297 N HN 0.500 nan 8.380 nan 0.000 0.546 298 A N 0.879 123.705 122.820 0.010 0.000 2.450 298 A HA 0.251 4.379 4.320 -0.321 0.000 0.255 298 A C 0.845 178.406 177.584 -0.038 0.000 1.096 298 A CA -0.152 51.884 52.037 -0.002 0.000 0.778 298 A CB 0.616 19.630 19.000 0.023 0.000 1.031 298 A HN 0.285 nan 8.150 nan 0.000 0.494 299 K N 1.538 121.917 120.400 -0.035 0.000 2.219 299 K HA 0.160 4.287 4.320 -0.321 0.000 0.258 299 K C 1.377 177.948 176.600 -0.048 0.000 1.008 299 K CA 0.450 56.716 56.287 -0.036 0.000 0.928 299 K CB 0.722 33.221 32.500 -0.003 0.000 0.983 299 K HN 0.847 nan 8.250 nan 0.000 0.484 300 S N 0.851 116.549 115.700 -0.003 0.000 2.423 300 S HA -0.138 4.139 4.470 -0.321 0.000 0.231 300 S C 1.388 175.981 174.600 -0.012 0.000 1.014 300 S CA 0.957 59.144 58.200 -0.021 0.000 0.965 300 S CB -0.144 63.138 63.200 0.136 0.000 0.785 300 S HN 0.555 nan 8.310 nan 0.000 0.495 301 E N 1.890 122.109 120.200 0.031 0.000 2.072 301 E HA -0.065 4.092 4.350 -0.321 0.000 0.191 301 E C 1.658 178.272 176.600 0.023 0.000 0.985 301 E CA 1.305 57.728 56.400 0.038 0.000 0.801 301 E CB -0.318 29.407 29.700 0.042 0.000 0.750 301 E HN 0.484 nan 8.360 nan 0.000 0.452 302 D N -0.201 120.199 120.400 0.000 0.000 2.123 302 D HA -0.128 4.319 4.640 -0.321 0.000 0.196 302 D C 1.940 178.226 176.300 -0.023 0.000 0.992 302 D CA 0.920 54.916 54.000 -0.007 0.000 0.833 302 D CB -0.231 40.560 40.800 -0.015 0.000 0.954 302 D HN 0.051 nan 8.370 nan 0.000 0.455 303 V N 0.556 120.424 119.914 -0.077 0.000 2.358 303 V HA -0.171 3.756 4.120 -0.321 0.000 0.246 303 V C 2.623 178.674 176.094 -0.072 0.000 1.047 303 V CA 0.927 63.133 62.300 -0.157 0.000 1.035 303 V CB -0.394 31.238 31.823 -0.318 0.000 0.658 303 V HN 0.057 nan 8.190 nan 0.000 0.452 304 V N -0.475 119.471 119.914 0.053 0.000 2.427 304 V HA -0.300 3.627 4.120 -0.321 0.000 0.248 304 V C 2.373 178.595 176.094 0.213 0.000 1.051 304 V CA 2.111 64.549 62.300 0.229 0.000 1.048 304 V CB -0.609 31.367 31.823 0.256 0.000 0.666 304 V HN 0.557 nan 8.190 nan 0.000 0.456 305 Q N -0.720 119.161 119.800 0.135 0.000 2.079 305 Q HA -0.194 3.954 4.340 -0.321 0.000 0.200 305 Q C 2.201 178.321 176.000 0.200 0.000 0.974 305 Q CA 1.568 57.461 55.803 0.149 0.000 0.840 305 Q CB -0.105 28.681 28.738 0.081 0.000 0.898 305 Q HN 0.541 nan 8.270 nan 0.000 0.430 306 L N 0.133 121.431 121.223 0.125 0.000 2.109 306 L HA -0.003 4.144 4.340 -0.321 0.000 0.207 306 L C 2.068 179.064 176.870 0.211 0.000 1.086 306 L CA 1.973 56.892 54.840 0.131 0.000 0.760 306 L CB -0.738 41.342 42.059 0.035 0.000 0.910 306 L HN 0.185 nan 8.230 nan 0.000 0.437 307 A N -1.241 121.690 122.820 0.185 0.000 1.933 307 A HA -0.302 3.826 4.320 -0.321 0.000 0.218 307 A C 2.268 180.155 177.584 0.505 0.000 1.175 307 A CA 1.767 54.036 52.037 0.386 0.000 0.628 307 A CB -1.042 18.161 19.000 0.338 0.000 0.814 307 A HN 0.737 nan 8.150 nan 0.000 0.444 308 H N -1.356 117.904 119.070 0.316 0.000 2.321 308 H HA -0.200 4.163 4.556 -0.321 0.000 0.300 308 H C 2.039 177.509 175.328 0.236 0.000 1.087 308 H CA 2.128 58.337 56.048 0.267 0.000 1.319 308 H CB -0.433 29.456 29.762 0.212 0.000 1.379 308 H HN 0.664 nan 8.280 nan 0.000 0.501 309 H N -0.178 118.939 119.070 0.079 0.000 2.387 309 H HA -0.082 4.281 4.556 -0.322 0.000 0.299 309 H C 2.098 177.404 175.328 -0.036 0.000 1.090 309 H CA 1.644 57.686 56.048 -0.009 0.000 1.332 309 H CB 0.112 29.922 29.762 0.080 0.000 1.386 309 H HN 0.352 nan 8.280 nan 0.000 0.516 310 V N 1.327 121.262 119.914 0.036 0.000 2.358 310 V HA -0.200 3.727 4.120 -0.321 0.000 0.246 310 V C 2.814 178.776 176.094 -0.220 0.000 1.047 310 V CA 1.943 64.200 62.300 -0.072 0.000 1.035 310 V CB -0.621 31.257 31.823 0.092 0.000 0.658 310 V HN 0.362 nan 8.190 nan 0.000 0.452 311 R N -0.343 120.071 120.500 -0.144 0.000 2.092 311 R HA -0.166 3.981 4.340 -0.321 0.000 0.231 311 R C 2.363 178.583 176.300 -0.134 0.000 1.119 311 R CA 1.408 57.424 56.100 -0.140 0.000 0.970 311 R CB -0.144 30.217 30.300 0.102 0.000 0.864 311 R HN 0.445 nan 8.270 nan 0.000 0.440 312 Q N 0.595 120.285 119.800 -0.184 0.000 2.079 312 Q HA -0.110 4.037 4.340 -0.321 0.000 0.200 312 Q C 1.900 177.756 176.000 -0.241 0.000 0.974 312 Q CA 1.370 57.086 55.803 -0.145 0.000 0.840 312 Q CB 0.018 28.609 28.738 -0.245 0.000 0.898 312 Q HN 0.382 nan 8.270 nan 0.000 0.430 313 K N -0.036 120.176 120.400 -0.315 0.000 2.103 313 K HA -0.029 4.098 4.320 -0.321 0.000 0.204 313 K C 2.116 178.562 176.600 -0.258 0.000 1.052 313 K CA 0.821 56.933 56.287 -0.292 0.000 0.945 313 K CB 0.130 32.428 32.500 -0.337 0.000 0.722 313 K HN 0.002 nan 8.250 nan 0.000 0.443 314 V N 0.673 120.428 119.914 -0.265 0.000 2.548 314 V HA -0.132 3.795 4.120 -0.321 0.000 0.249 314 V C 2.309 178.185 176.094 -0.364 0.000 1.055 314 V CA 2.056 64.238 62.300 -0.197 0.000 1.065 314 V CB -0.636 31.032 31.823 -0.259 0.000 0.681 314 V HN 0.445 nan 8.190 nan 0.000 0.462 315 G N 0.810 109.195 108.800 -0.693 0.000 2.403 315 G HA2 -0.232 3.535 3.960 -0.321 0.000 0.216 315 G HA3 -0.232 3.535 3.960 -0.321 0.000 0.216 315 G C 1.435 175.803 174.900 -0.886 0.000 1.154 315 G CA 0.889 45.091 45.100 -1.496 0.000 0.784 315 G HN 0.710 nan 8.290 nan 0.000 0.538 316 E N 0.297 120.225 120.200 -0.454 0.000 2.158 316 E HA -0.008 4.149 4.350 -0.321 0.000 0.191 316 E C 2.172 178.645 176.600 -0.210 0.000 0.982 316 E CA 1.115 57.390 56.400 -0.209 0.000 0.823 316 E CB -0.155 29.477 29.700 -0.114 0.000 0.766 316 E HN 0.457 nan 8.360 nan 0.000 0.468 317 K N 0.032 120.256 120.400 -0.294 0.000 2.044 317 K HA 0.003 4.131 4.320 -0.321 0.000 0.204 317 K C 1.299 177.601 176.600 -0.497 0.000 1.045 317 K CA 1.019 57.051 56.287 -0.426 0.000 0.951 317 K CB -0.004 32.113 32.500 -0.637 0.000 0.738 317 K HN 0.116 nan 8.250 nan 0.000 0.443 318 F N 0.516 120.306 119.950 -0.266 0.000 2.731 318 F HA 0.223 4.559 4.527 -0.319 0.000 0.298 318 F C 0.430 176.128 175.800 -0.171 0.000 1.106 318 F CA -0.124 57.743 58.000 -0.222 0.000 1.329 318 F CB 0.069 38.878 39.000 -0.318 0.000 1.100 318 F HN 0.138 nan 8.300 nan 0.000 0.592 319 N N 0.781 119.393 118.700 -0.147 0.000 2.725 319 N HA -0.181 4.367 4.740 -0.321 0.000 0.249 319 N C -1.386 173.984 175.510 -0.233 0.000 1.103 319 N CA 0.404 53.344 53.050 -0.183 0.000 0.707 319 N CB -1.220 37.292 38.487 0.042 0.000 1.043 319 N HN -0.001 nan 8.380 nan 0.000 0.553 320 V N 0.782 120.451 119.914 -0.408 0.000 2.444 320 V HA 0.479 4.407 4.120 -0.321 0.000 0.294 320 V C -0.206 175.630 176.094 -0.430 0.000 1.022 320 V CA -0.628 61.514 62.300 -0.264 0.000 0.850 320 V CB 0.980 32.718 31.823 -0.142 0.000 0.992 320 V HN 0.240 nan 8.190 nan 0.000 0.426 321 W N 5.325 126.625 121.300 -0.001 0.000 2.283 321 W HA 0.655 5.122 4.660 -0.322 0.000 0.317 321 W C -0.133 176.381 176.519 -0.010 0.000 1.042 321 W CA -0.538 56.800 57.345 -0.012 0.000 1.348 321 W CB 0.939 30.406 29.460 0.012 0.000 1.216 321 W HN 0.362 nan 8.180 nan 0.000 0.404 322 L N 3.730 125.006 121.223 0.088 0.000 2.426 322 L HA 0.212 4.360 4.340 -0.321 0.000 0.271 322 L C 0.525 177.546 176.870 0.252 0.000 1.169 322 L CA -0.041 54.828 54.840 0.048 0.000 0.836 322 L CB 0.447 42.298 42.059 -0.346 0.000 1.112 322 L HN 0.377 nan 8.230 nan 0.000 0.465 323 E N 3.774 124.155 120.200 0.300 0.000 2.183 323 E HA 0.343 4.501 4.350 -0.321 0.000 0.271 323 E C -2.411 174.383 176.600 0.324 0.000 0.919 323 E CA -2.124 54.440 56.400 0.274 0.000 0.781 323 E CB 1.461 31.259 29.700 0.163 0.000 1.140 323 E HN 0.306 nan 8.360 nan 0.000 0.402 324 P HA -0.026 nan 4.420 nan 0.000 0.271 324 P C 0.096 177.330 177.300 -0.110 0.000 1.220 324 P CA 0.249 63.296 63.100 -0.089 0.000 0.768 324 P CB 0.778 32.318 31.700 -0.268 0.000 0.848 325 E N 2.472 122.586 120.200 -0.142 0.000 2.170 325 E HA -0.007 4.151 4.350 -0.321 0.000 0.191 325 E C -0.005 176.493 176.600 -0.170 0.000 0.981 325 E CA 0.356 56.683 56.400 -0.120 0.000 0.830 325 E CB 0.237 29.888 29.700 -0.081 0.000 0.775 325 E HN 0.150 nan 8.360 nan 0.000 0.470 326 V N 2.493 122.230 119.914 -0.295 0.000 2.655 326 V HA 0.057 3.984 4.120 -0.321 0.000 0.300 326 V C 0.234 176.286 176.094 -0.069 0.000 1.044 326 V CA 0.206 62.357 62.300 -0.248 0.000 1.095 326 V CB 0.911 32.468 31.823 -0.443 0.000 0.952 326 V HN 0.184 nan 8.190 nan 0.000 0.485 327 R N 3.571 124.050 120.500 -0.036 0.000 2.357 327 R HA 0.457 4.605 4.340 -0.321 0.000 0.296 327 R C -0.852 175.519 176.300 0.119 0.000 1.052 327 R CA -0.115 56.016 56.100 0.052 0.000 0.988 327 R CB 0.382 30.663 30.300 -0.031 0.000 1.025 327 R HN 0.462 nan 8.270 nan 0.000 0.469 328 F N 3.475 123.343 119.950 -0.137 0.000 2.410 328 F HA 0.367 4.700 4.527 -0.322 0.000 0.349 328 F C 0.135 175.882 175.800 -0.088 0.000 1.117 328 F CA -0.949 56.988 58.000 -0.105 0.000 1.104 328 F CB 0.912 39.884 39.000 -0.047 0.000 1.122 328 F HN 0.174 nan 8.300 nan 0.000 0.483 329 I N 3.711 124.270 120.570 -0.019 0.000 2.354 329 I HA 0.321 4.299 4.170 -0.321 0.000 0.286 329 I C 0.751 176.954 176.117 0.144 0.000 1.007 329 I CA -0.358 60.954 61.300 0.021 0.000 1.167 329 I CB 0.560 38.460 38.000 -0.167 0.000 1.320 329 I HN 0.601 nan 8.210 nan 0.000 0.458 330 G N 4.135 113.039 108.800 0.173 0.000 2.504 330 G HA2 0.392 4.159 3.960 -0.321 0.000 0.257 330 G HA3 0.392 4.159 3.960 -0.321 0.000 0.257 330 G C 0.953 175.965 174.900 0.187 0.000 1.451 330 G CA 0.304 45.494 45.100 0.150 0.000 1.059 330 G HN 0.628 nan 8.290 nan 0.000 0.550 331 A N -1.301 121.568 122.820 0.083 0.000 1.968 331 A HA 0.179 4.306 4.320 -0.321 0.000 0.217 331 A C 2.141 179.655 177.584 -0.117 0.000 1.169 331 A CA 2.042 54.079 52.037 0.001 0.000 0.638 331 A CB -0.091 18.881 19.000 -0.046 0.000 0.812 331 A HN 0.427 nan 8.150 nan 0.000 0.446 332 S N -1.665 114.015 115.700 -0.033 0.000 2.629 332 S HA 0.515 4.792 4.470 -0.321 0.000 0.236 332 S C 0.576 175.252 174.600 0.128 0.000 1.010 332 S CA 0.361 58.511 58.200 -0.083 0.000 0.981 332 S CB 0.543 63.709 63.200 -0.058 0.000 0.919 332 S HN 1.321 nan 8.310 nan 0.000 0.514 333 G N 1.245 110.238 108.800 0.321 0.000 2.260 333 G HA2 0.025 3.792 3.960 -0.321 0.000 0.250 333 G HA3 0.025 3.792 3.960 -0.321 0.000 0.250 333 G C -1.821 173.195 174.900 0.194 0.000 1.340 333 G CA -0.995 44.309 45.100 0.339 0.000 1.056 333 G HN 0.046 nan 8.290 nan 0.000 0.471 334 E N 0.215 120.494 120.200 0.132 0.000 2.413 334 E HA 0.402 4.560 4.350 -0.321 0.000 0.263 334 E C 0.647 177.301 176.600 0.090 0.000 1.015 334 E CA 0.504 56.959 56.400 0.092 0.000 0.916 334 E CB 1.419 31.160 29.700 0.068 0.000 0.947 334 E HN 1.338 nan 8.360 nan 0.000 0.440 335 V N -0.891 119.078 119.914 0.091 0.000 3.141 335 V HA 0.465 4.392 4.120 -0.321 0.000 0.312 335 V C 0.088 176.200 176.094 0.031 0.000 1.157 335 V CA -1.152 61.191 62.300 0.072 0.000 1.041 335 V CB 1.950 33.831 31.823 0.097 0.000 1.071 335 V HN 0.511 nan 8.190 nan 0.000 0.441 336 S N 1.111 116.808 115.700 -0.004 0.000 2.429 336 S HA 0.458 4.736 4.470 -0.321 0.000 0.292 336 S C 1.338 175.834 174.600 -0.173 0.000 1.183 336 S CA 0.123 58.288 58.200 -0.058 0.000 1.088 336 S CB 0.275 63.454 63.200 -0.033 0.000 1.018 336 S HN 1.579 nan 8.310 nan 0.000 0.511 337 A N 5.429 128.057 122.820 -0.320 0.000 1.933 337 A HA -0.015 4.113 4.320 -0.321 0.000 0.218 337 A C 2.077 179.315 177.584 -0.576 0.000 1.175 337 A CA 1.619 53.142 52.037 -0.856 0.000 0.628 337 A CB -0.731 17.735 19.000 -0.889 0.000 0.814 337 A HN 0.749 nan 8.150 nan 0.000 0.444 338 V N 0.122 119.886 119.914 -0.250 0.000 2.358 338 V HA -0.257 3.671 4.120 -0.321 0.000 0.246 338 V C 2.333 178.395 176.094 -0.052 0.000 1.047 338 V CA 2.234 64.481 62.300 -0.088 0.000 1.035 338 V CB -0.844 30.969 31.823 -0.018 0.000 0.658 338 V HN 0.640 nan 8.190 nan 0.000 0.452 339 E N -0.126 120.034 120.200 -0.066 0.000 2.204 339 E HA -0.157 4.001 4.350 -0.321 0.000 0.194 339 E C 2.232 178.824 176.600 -0.015 0.000 0.989 339 E CA 1.610 57.993 56.400 -0.029 0.000 0.824 339 E CB -0.205 29.481 29.700 -0.023 0.000 0.756 339 E HN 0.602 nan 8.360 nan 0.000 0.477 340 T N 1.573 116.093 114.554 -0.057 0.000 2.857 340 T HA -0.080 4.077 4.350 -0.321 0.000 0.266 340 T C 2.001 176.755 174.700 0.089 0.000 1.048 340 T CA 1.045 63.156 62.100 0.018 0.000 1.139 340 T CB -0.159 68.732 68.868 0.039 0.000 0.874 340 T HN 0.339 nan 8.240 nan 0.000 0.455 341 I N -0.955 119.664 120.570 0.082 0.000 3.793 341 I HA 0.291 4.268 4.170 -0.321 0.000 0.315 341 I C 0.536 176.839 176.117 0.310 0.000 1.275 341 I CA -0.246 61.201 61.300 0.245 0.000 1.214 341 I CB 0.055 38.249 38.000 0.322 0.000 1.018 341 I HN -0.075 nan 8.210 nan 0.000 0.439 342 S N 0.000 115.809 115.700 0.181 0.000 2.498 342 S HA 0.000 4.277 4.470 -0.321 0.000 0.327 342 S CA 0.000 58.305 58.200 0.176 0.000 1.107 342 S CB 0.000 63.239 63.200 0.064 0.000 0.593 342 S HN 0.000 nan 8.310 nan 0.000 0.517