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 1knx_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKKLLVKELI EQFQDCVNLI DGHTNTSNVI RVPGLKRVVF EMLGLFSSQI DATA SEQUENCE GSVAILGKRE FGFLSQKTLV EQQQILHNLL KLNPPAIILT KSFTDPTVLL DATA SEQUENCE QVNQTYQVPI LKTDFFSTEL SFTVETYINE QFATVAQIHG VLLEVFGVGV DATA SEQUENCE LLTGRSGIGK SECALDLINK NHLFVGDDAI EIYRLGNRLF GRAQEVAKKF DATA SEQUENCE MEIRGLGIIN VERFYGLQIT KQRTEIQLMV NLLSLEKXTT VTFERLGTEL DATA SEQUENCE KKQRLLGVDL SFYEIPISPG RKTSEIIESA VIDFKLKHSG YNSALDFIEN DATA SEQUENCE QKAILKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.234 176.300 -0.111 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.520 32.600 -0.133 0.000 1.302 2 K N 3.539 123.854 120.400 -0.141 0.000 2.205 2 K HA 0.360 4.680 4.320 -0.000 0.000 0.279 2 K C -0.840 175.673 176.600 -0.146 0.000 1.027 2 K CA -0.372 55.844 56.287 -0.119 0.000 0.932 2 K CB 0.968 33.400 32.500 -0.113 0.000 1.032 2 K HN 0.615 nan 8.250 nan 0.000 0.466 3 K N 3.572 123.914 120.400 -0.096 0.000 2.412 3 K HA 0.024 4.344 4.320 -0.000 0.000 0.281 3 K C -0.198 176.351 176.600 -0.084 0.000 1.027 3 K CA -0.331 55.905 56.287 -0.085 0.000 0.989 3 K CB 0.453 32.932 32.500 -0.035 0.000 0.935 3 K HN 0.369 nan 8.250 nan 0.000 0.475 4 L N 5.517 126.680 121.223 -0.100 0.000 2.268 4 L HA 0.204 4.544 4.340 -0.000 0.000 0.289 4 L C -1.092 175.794 176.870 0.026 0.000 1.064 4 L CA -0.406 54.405 54.840 -0.048 0.000 0.824 4 L CB 0.203 42.210 42.059 -0.086 0.000 1.202 4 L HN 0.355 nan 8.230 nan 0.000 0.433 5 L N 4.901 126.144 121.223 0.033 0.000 2.399 5 L HA 0.284 4.624 4.340 -0.000 0.000 0.266 5 L C 1.427 178.331 176.870 0.057 0.000 1.114 5 L CA 0.089 54.953 54.840 0.040 0.000 0.804 5 L CB 1.423 43.499 42.059 0.028 0.000 1.146 5 L HN 0.450 nan 8.230 nan 0.000 0.451 6 V N 1.649 121.590 119.914 0.045 0.000 2.332 6 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 6 V C 2.224 178.338 176.094 0.034 0.000 1.055 6 V CA 2.123 64.446 62.300 0.038 0.000 1.038 6 V CB -0.898 30.934 31.823 0.016 0.000 0.651 6 V HN 0.983 nan 8.190 nan 0.000 0.450 7 K N 0.457 120.873 120.400 0.028 0.000 2.147 7 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 7 K C 1.794 178.415 176.600 0.035 0.000 1.049 7 K CA 1.893 58.194 56.287 0.023 0.000 0.936 7 K CB -0.422 32.089 32.500 0.018 0.000 0.722 7 K HN 0.519 nan 8.250 nan 0.000 0.446 8 E N 1.387 121.618 120.200 0.052 0.000 2.085 8 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 8 E C 2.178 178.834 176.600 0.094 0.000 0.994 8 E CA 1.088 57.532 56.400 0.073 0.000 0.801 8 E CB -0.205 29.555 29.700 0.100 0.000 0.743 8 E HN 0.287 nan 8.360 nan 0.000 0.453 9 L N 0.921 122.219 121.223 0.125 0.000 2.017 9 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 9 L C 2.399 179.352 176.870 0.138 0.000 1.073 9 L CA 0.646 55.579 54.840 0.154 0.000 0.745 9 L CB -0.280 41.845 42.059 0.109 0.000 0.894 9 L HN 0.204 nan 8.230 nan 0.000 0.432 10 I N -0.007 120.601 120.570 0.064 0.000 2.052 10 I HA -0.368 3.802 4.170 -0.000 0.000 0.235 10 I C 2.453 178.588 176.117 0.030 0.000 1.046 10 I CA 1.737 63.058 61.300 0.036 0.000 1.308 10 I CB -1.285 36.718 38.000 0.004 0.000 1.031 10 I HN 0.415 nan 8.210 nan 0.000 0.395 11 E N 0.370 120.572 120.200 0.004 0.000 2.147 11 E HA -0.316 4.033 4.350 -0.000 0.000 0.199 11 E C 2.066 178.613 176.600 -0.089 0.000 1.005 11 E CA 1.621 58.003 56.400 -0.030 0.000 0.810 11 E CB 0.010 29.696 29.700 -0.024 0.000 0.736 11 E HN 0.329 nan 8.360 nan 0.000 0.460 12 Q N -1.110 118.613 119.800 -0.128 0.000 2.451 12 Q HA 0.008 4.348 4.340 -0.000 0.000 0.206 12 Q C -0.211 175.369 176.000 -0.699 0.000 0.947 12 Q CA 0.736 56.300 55.803 -0.399 0.000 0.937 12 Q CB 0.266 28.681 28.738 -0.539 0.000 1.025 12 Q HN 0.258 nan 8.270 nan 0.000 0.511 13 F N -0.477 119.372 119.950 -0.169 0.000 2.739 13 F HA 0.152 4.679 4.527 -0.000 0.000 0.366 13 F C 0.777 176.507 175.800 -0.118 0.000 1.279 13 F CA -0.468 57.449 58.000 -0.139 0.000 1.151 13 F CB 0.160 39.075 39.000 -0.142 0.000 1.132 13 F HN 0.078 nan 8.300 nan 0.000 0.511 14 Q N 0.340 120.140 119.800 0.001 0.000 2.515 14 Q HA -0.192 4.148 4.340 -0.000 0.000 0.215 14 Q C 1.084 177.063 176.000 -0.036 0.000 0.983 14 Q CA 1.853 57.644 55.803 -0.020 0.000 0.905 14 Q CB -0.398 28.319 28.738 -0.035 0.000 0.961 14 Q HN 0.619 nan 8.270 nan 0.000 0.503 15 D N 0.481 120.863 120.400 -0.031 0.000 2.271 15 D HA -0.083 4.557 4.640 -0.000 0.000 0.206 15 D C 1.553 177.786 176.300 -0.113 0.000 0.967 15 D CA 0.930 54.901 54.000 -0.048 0.000 0.867 15 D CB 0.052 40.841 40.800 -0.019 0.000 0.960 15 D HN 0.524 nan 8.370 nan 0.000 0.509 16 C N -0.708 118.508 119.300 -0.141 0.000 3.785 16 C HA 0.613 5.073 4.460 -0.000 0.000 0.312 16 C C 0.055 174.854 174.990 -0.319 0.000 1.566 16 C CA -0.664 58.120 59.018 -0.391 0.000 1.837 16 C CB -0.284 27.018 27.740 -0.730 0.000 2.826 16 C HN -0.020 nan 8.230 nan 0.000 0.667 17 V N 3.012 122.833 119.914 -0.155 0.000 2.588 17 V HA 0.553 4.673 4.120 -0.000 0.000 0.304 17 V C -1.263 174.773 176.094 -0.097 0.000 1.042 17 V CA 0.013 62.235 62.300 -0.130 0.000 0.877 17 V CB 1.884 33.656 31.823 -0.086 0.000 0.996 17 V HN 0.477 nan 8.190 nan 0.000 0.425 18 N N 3.590 122.228 118.700 -0.104 0.000 2.354 18 N HA 0.470 5.210 4.740 -0.000 0.000 0.287 18 N C -1.200 174.258 175.510 -0.086 0.000 1.016 18 N CA -0.548 52.455 53.050 -0.078 0.000 0.871 18 N CB 1.806 40.250 38.487 -0.072 0.000 1.299 18 N HN 0.572 nan 8.380 nan 0.000 0.482 19 L N 5.032 126.202 121.223 -0.087 0.000 2.325 19 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 19 L C 0.662 177.433 176.870 -0.166 0.000 1.089 19 L CA 0.218 54.958 54.840 -0.167 0.000 0.836 19 L CB 0.035 41.970 42.059 -0.205 0.000 1.184 19 L HN 0.758 nan 8.230 nan 0.000 0.444 20 I N 0.069 120.543 120.570 -0.161 0.000 4.082 20 I HA 0.543 4.713 4.170 -0.000 0.000 0.337 20 I C -0.333 175.781 176.117 -0.005 0.000 1.352 20 I CA -0.095 61.184 61.300 -0.036 0.000 1.097 20 I CB 0.400 38.394 38.000 -0.010 0.000 1.048 20 I HN 0.489 nan 8.210 nan 0.000 0.393 21 D N 0.162 120.426 120.400 -0.226 0.000 2.742 21 D HA 0.379 5.019 4.640 -0.000 0.000 0.262 21 D C 0.389 176.592 176.300 -0.162 0.000 1.240 21 D CA 0.525 54.481 54.000 -0.074 0.000 0.752 21 D CB 1.525 42.330 40.800 0.008 0.000 1.290 21 D HN 0.193 nan 8.370 nan 0.000 0.420 22 G N 0.973 109.785 108.800 0.019 0.000 2.179 22 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 22 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 22 G C 0.810 175.707 174.900 -0.004 0.000 1.010 22 G CA 1.137 46.244 45.100 0.012 0.000 0.736 22 G HN 0.656 nan 8.290 nan 0.000 0.513 23 H N 0.252 119.324 119.070 0.003 0.000 2.437 23 H HA -0.141 4.415 4.556 -0.000 0.000 0.296 23 H C 2.889 178.219 175.328 0.004 0.000 1.121 23 H CA 2.634 58.683 56.048 0.001 0.000 1.255 23 H CB -0.220 29.541 29.762 -0.001 0.000 1.366 23 H HN 0.655 nan 8.280 nan 0.000 0.512 24 T N -2.446 112.184 114.554 0.127 0.000 3.055 24 T HA -0.034 4.316 4.350 -0.000 0.000 0.265 24 T C 1.286 176.014 174.700 0.046 0.000 1.111 24 T CA 0.770 62.914 62.100 0.073 0.000 1.118 24 T CB 0.071 68.974 68.868 0.059 0.000 0.909 24 T HN 0.311 nan 8.240 nan 0.000 0.501 25 N N 0.816 119.537 118.700 0.036 0.000 2.238 25 N HA 0.102 4.841 4.740 -0.000 0.000 0.222 25 N C 1.222 176.740 175.510 0.014 0.000 1.133 25 N CA 0.108 53.173 53.050 0.025 0.000 0.854 25 N CB 0.485 38.988 38.487 0.027 0.000 1.041 25 N HN 0.343 nan 8.380 nan 0.000 0.510 26 T N -0.672 113.888 114.554 0.010 0.000 3.139 26 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 26 T C 1.587 176.295 174.700 0.013 0.000 1.164 26 T CA 1.013 63.114 62.100 0.002 0.000 1.075 26 T CB -0.076 68.793 68.868 0.002 0.000 0.904 26 T HN 0.057 nan 8.240 nan 0.000 0.540 27 S N 0.196 115.906 115.700 0.018 0.000 2.575 27 S HA 0.248 4.717 4.470 -0.000 0.000 0.215 27 S C 0.538 175.150 174.600 0.021 0.000 0.966 27 S CA -0.537 57.675 58.200 0.020 0.000 0.911 27 S CB -0.473 62.738 63.200 0.019 0.000 0.780 27 S HN 0.639 nan 8.310 nan 0.000 0.514 28 N N 0.903 119.616 118.700 0.021 0.000 2.345 28 N HA 0.048 4.788 4.740 -0.000 0.000 0.243 28 N C -0.775 174.754 175.510 0.032 0.000 1.246 28 N CA 0.013 53.078 53.050 0.025 0.000 0.863 28 N CB 0.677 39.177 38.487 0.021 0.000 1.096 28 N HN 0.028 nan 8.380 nan 0.000 0.446 29 V N 3.547 123.482 119.914 0.036 0.000 2.465 29 V HA 0.224 4.344 4.120 -0.000 0.000 0.279 29 V C 0.427 176.563 176.094 0.070 0.000 1.045 29 V CA -0.445 61.884 62.300 0.048 0.000 0.938 29 V CB 1.065 32.914 31.823 0.043 0.000 0.986 29 V HN 0.488 nan 8.190 nan 0.000 0.467 30 I N 6.051 126.681 120.570 0.100 0.000 2.291 30 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 30 I C 1.184 177.455 176.117 0.257 0.000 1.064 30 I CA -0.004 61.388 61.300 0.153 0.000 1.269 30 I CB 0.559 38.670 38.000 0.186 0.000 1.418 30 I HN 0.635 nan 8.210 nan 0.000 0.485 31 R N 4.148 124.766 120.500 0.197 0.000 2.334 31 R HA 0.305 4.645 4.340 -0.000 0.000 0.212 31 R C -0.359 176.037 176.300 0.159 0.000 0.897 31 R CA 0.154 56.393 56.100 0.231 0.000 1.056 31 R CB 0.553 30.923 30.300 0.116 0.000 1.046 31 R HN 0.359 nan 8.270 nan 0.000 0.513 32 V N 2.523 122.395 119.914 -0.071 0.000 2.841 32 V HA 0.333 4.453 4.120 -0.000 0.000 0.310 32 V C -2.333 173.345 176.094 -0.693 0.000 1.090 32 V CA -2.238 59.798 62.300 -0.440 0.000 0.930 32 V CB 2.885 34.586 31.823 -0.203 0.000 1.014 32 V HN -0.052 nan 8.190 nan 0.000 0.425 33 P HA 0.522 nan 4.420 nan 0.000 0.279 33 P C 0.125 177.269 177.300 -0.260 0.000 1.276 33 P CA 0.489 63.196 63.100 -0.655 0.000 0.801 33 P CB 1.278 32.580 31.700 -0.664 0.000 1.127 34 G N -0.656 108.072 108.800 -0.121 0.000 2.746 34 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.685 34 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.685 34 G C -1.234 173.635 174.900 -0.051 0.000 1.350 34 G CA -0.756 44.304 45.100 -0.067 0.000 0.837 34 G HN 0.538 nan 8.290 nan 0.000 0.564 35 L N 1.071 122.269 121.223 -0.041 0.000 2.283 35 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 35 L C 1.021 177.866 176.870 -0.042 0.000 1.033 35 L CA -0.677 54.137 54.840 -0.043 0.000 0.848 35 L CB 1.237 43.269 42.059 -0.044 0.000 1.226 35 L HN 0.625 nan 8.230 nan 0.000 0.429 36 K N 3.254 123.627 120.400 -0.044 0.000 2.447 36 K HA 0.096 4.416 4.320 -0.000 0.000 0.281 36 K C -0.087 176.490 176.600 -0.038 0.000 1.031 36 K CA -0.379 55.884 56.287 -0.039 0.000 1.019 36 K CB 0.545 33.025 32.500 -0.033 0.000 0.918 36 K HN 0.324 nan 8.250 nan 0.000 0.476 37 R N 2.635 123.109 120.500 -0.042 0.000 2.265 37 R HA 0.119 4.458 4.340 -0.000 0.000 0.314 37 R C -0.204 176.061 176.300 -0.058 0.000 1.053 37 R CA -0.251 55.816 56.100 -0.054 0.000 0.931 37 R CB 1.132 31.388 30.300 -0.074 0.000 1.024 37 R HN 0.497 nan 8.270 nan 0.000 0.457 38 V N 1.777 121.660 119.914 -0.051 0.000 2.804 38 V HA 0.204 4.324 4.120 -0.000 0.000 0.360 38 V C 0.757 176.821 176.094 -0.050 0.000 1.282 38 V CA -0.407 61.872 62.300 -0.034 0.000 1.274 38 V CB 0.617 32.437 31.823 -0.005 0.000 1.415 38 V HN 0.466 nan 8.190 nan 0.000 0.610 39 V N -0.045 119.783 119.914 -0.144 0.000 2.407 39 V HA -0.185 3.934 4.120 -0.000 0.000 0.248 39 V C 2.219 178.215 176.094 -0.163 0.000 1.055 39 V CA 2.675 64.851 62.300 -0.207 0.000 1.049 39 V CB -0.884 30.723 31.823 -0.360 0.000 0.662 39 V HN 0.630 nan 8.190 nan 0.000 0.455 40 F N 0.444 120.273 119.950 -0.202 0.000 2.095 40 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 40 F C 2.551 178.303 175.800 -0.079 0.000 1.104 40 F CA 1.699 59.552 58.000 -0.246 0.000 1.232 40 F CB -0.117 38.506 39.000 -0.629 0.000 0.987 40 F HN 0.157 nan 8.300 nan 0.000 0.475 41 E N 0.090 120.390 120.200 0.167 0.000 2.085 41 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 41 E C 2.097 178.767 176.600 0.116 0.000 0.994 41 E CA 1.466 57.953 56.400 0.144 0.000 0.801 41 E CB -0.353 29.406 29.700 0.098 0.000 0.743 41 E HN 0.406 nan 8.360 nan 0.000 0.453 42 M N -0.304 119.351 119.600 0.092 0.000 2.159 42 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 42 M C 1.477 177.865 176.300 0.147 0.000 1.063 42 M CA 1.154 56.523 55.300 0.116 0.000 1.110 42 M CB -0.076 32.599 32.600 0.125 0.000 1.374 42 M HN 0.081 nan 8.290 nan 0.000 0.411 43 L N -0.426 120.873 121.223 0.127 0.000 2.612 43 L HA 0.171 4.511 4.340 -0.000 0.000 0.230 43 L C 1.159 178.118 176.870 0.148 0.000 1.140 43 L CA -0.010 54.914 54.840 0.141 0.000 0.896 43 L CB -0.655 41.459 42.059 0.093 0.000 1.065 43 L HN 0.593 nan 8.230 nan 0.000 0.447 44 G N 0.326 109.215 108.800 0.148 0.000 2.198 44 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 44 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 44 G C 0.735 175.727 174.900 0.153 0.000 1.025 44 G CA 0.523 45.704 45.100 0.136 0.000 0.769 44 G HN 0.398 nan 8.290 nan 0.000 0.507 45 L N -2.200 119.154 121.223 0.218 0.000 2.298 45 L HA 0.439 4.779 4.340 -0.000 0.000 0.209 45 L C 0.929 178.030 176.870 0.385 0.000 1.084 45 L CA 0.390 55.385 54.840 0.258 0.000 0.816 45 L CB 0.010 42.245 42.059 0.293 0.000 0.967 45 L HN 0.154 nan 8.230 nan 0.000 0.460 46 F N -0.406 119.523 119.950 -0.034 0.000 2.561 46 F HA 0.355 4.882 4.527 -0.000 0.000 0.321 46 F C 0.612 176.406 175.800 -0.010 0.000 1.065 46 F CA -1.640 56.320 58.000 -0.068 0.000 0.934 46 F CB 1.867 40.817 39.000 -0.083 0.000 1.215 46 F HN -0.227 nan 8.300 nan 0.000 0.471 47 S N -0.657 115.107 115.700 0.107 0.000 2.949 47 S HA 0.304 4.773 4.470 -0.000 0.000 0.246 47 S C -0.667 173.953 174.600 0.032 0.000 0.899 47 S CA -0.491 57.750 58.200 0.068 0.000 1.091 47 S CB -0.337 62.886 63.200 0.038 0.000 1.199 47 S HN 0.263 nan 8.310 nan 0.000 0.507 48 S N 2.690 118.416 115.700 0.043 0.000 2.610 48 S HA 0.434 4.904 4.470 -0.000 0.000 0.273 48 S C 0.089 174.709 174.600 0.033 0.000 1.274 48 S CA -0.671 57.541 58.200 0.020 0.000 1.023 48 S CB 0.634 63.842 63.200 0.012 0.000 0.962 48 S HN 0.465 nan 8.310 nan 0.000 0.523 49 Q N 1.286 121.098 119.800 0.020 0.000 2.315 49 Q HA 0.160 4.500 4.340 -0.000 0.000 0.289 49 Q C -0.338 175.674 176.000 0.020 0.000 1.044 49 Q CA 0.673 56.487 55.803 0.018 0.000 0.920 49 Q CB 0.244 28.991 28.738 0.015 0.000 1.214 49 Q HN 0.540 nan 8.270 nan 0.000 0.392 50 I N 0.627 121.205 120.570 0.014 0.000 2.331 50 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 50 I C 1.186 177.306 176.117 0.005 0.000 0.998 50 I CA 0.013 61.319 61.300 0.009 0.000 1.267 50 I CB 1.564 39.565 38.000 0.001 0.000 1.386 50 I HN 0.731 nan 8.210 nan 0.000 0.476 51 G N 3.804 112.605 108.800 0.001 0.000 3.192 51 G HA2 0.125 4.085 3.960 -0.000 0.000 0.239 51 G HA3 0.125 4.085 3.960 -0.000 0.000 0.239 51 G C 0.238 175.138 174.900 -0.001 0.000 1.084 51 G CA 0.005 45.108 45.100 0.006 0.000 0.784 51 G HN 0.594 nan 8.290 nan 0.000 0.540 52 S N -0.599 115.089 115.700 -0.021 0.000 2.689 52 S HA 0.663 5.133 4.470 -0.000 0.000 0.306 52 S C -0.378 174.210 174.600 -0.020 0.000 1.104 52 S CA -0.723 57.458 58.200 -0.032 0.000 0.973 52 S CB 2.107 65.262 63.200 -0.075 0.000 1.121 52 S HN -0.008 nan 8.310 nan 0.000 0.523 53 V N 1.715 121.620 119.914 -0.016 0.000 2.521 53 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 53 V C 0.860 176.929 176.094 -0.041 0.000 1.034 53 V CA -0.035 62.250 62.300 -0.025 0.000 1.045 53 V CB -0.055 31.755 31.823 -0.021 0.000 0.974 53 V HN 1.079 nan 8.190 nan 0.000 0.480 54 A N 6.380 129.170 122.820 -0.050 0.000 2.302 54 A HA 0.786 5.106 4.320 -0.000 0.000 0.285 54 A C -0.411 177.130 177.584 -0.071 0.000 1.105 54 A CA -0.450 51.554 52.037 -0.056 0.000 0.816 54 A CB 0.651 19.616 19.000 -0.058 0.000 1.067 54 A HN 0.873 nan 8.150 nan 0.000 0.489 55 I N 1.527 122.059 120.570 -0.062 0.000 2.545 55 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 55 I C -1.639 174.449 176.117 -0.048 0.000 1.040 55 I CA -0.980 60.281 61.300 -0.065 0.000 1.068 55 I CB 1.418 39.392 38.000 -0.043 0.000 1.251 55 I HN 0.551 nan 8.210 nan 0.000 0.424 56 L N 7.764 128.940 121.223 -0.079 0.000 2.372 56 L HA 0.673 5.013 4.340 -0.000 0.000 0.274 56 L C 0.196 177.161 176.870 0.158 0.000 0.988 56 L CA -0.285 54.556 54.840 0.003 0.000 0.833 56 L CB 1.464 43.355 42.059 -0.279 0.000 1.236 56 L HN 0.741 nan 8.230 nan 0.000 0.410 57 G N 1.225 110.183 108.800 0.262 0.000 3.211 57 G HA2 0.243 4.203 3.960 -0.000 0.000 0.167 57 G HA3 0.243 4.203 3.960 -0.000 0.000 0.167 57 G C 0.405 175.501 174.900 0.327 0.000 1.212 57 G CA -0.323 44.944 45.100 0.277 0.000 0.928 57 G HN 0.532 nan 8.290 nan 0.000 0.607 58 K N -0.186 120.354 120.400 0.234 0.000 2.001 58 K HA -0.141 4.179 4.320 -0.000 0.000 0.214 58 K C 2.696 179.418 176.600 0.203 0.000 1.050 58 K CA 1.746 58.156 56.287 0.205 0.000 0.934 58 K CB -0.212 32.370 32.500 0.136 0.000 0.718 58 K HN 0.369 nan 8.250 nan 0.000 0.443 59 R N 0.512 121.099 120.500 0.146 0.000 2.097 59 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 59 R C 2.357 178.758 176.300 0.169 0.000 1.135 59 R CA 2.175 58.343 56.100 0.114 0.000 0.934 59 R CB -0.386 29.943 30.300 0.048 0.000 0.846 59 R HN 0.259 nan 8.270 nan 0.000 0.431 60 E N 0.070 120.399 120.200 0.215 0.000 2.085 60 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 60 E C 1.628 178.420 176.600 0.320 0.000 0.994 60 E CA 1.155 57.731 56.400 0.293 0.000 0.801 60 E CB -0.334 29.570 29.700 0.340 0.000 0.743 60 E HN 0.238 nan 8.360 nan 0.000 0.453 61 F N 0.569 120.592 119.950 0.122 0.000 2.186 61 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 61 F C 2.152 177.891 175.800 -0.101 0.000 1.090 61 F CA 1.654 59.533 58.000 -0.200 0.000 1.307 61 F CB -0.510 38.227 39.000 -0.437 0.000 1.019 61 F HN 0.076 nan 8.300 nan 0.000 0.489 62 G N -0.636 108.203 108.800 0.065 0.000 2.408 62 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 62 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 62 G C 1.631 176.521 174.900 -0.018 0.000 1.150 62 G CA 0.756 45.858 45.100 0.003 0.000 0.776 62 G HN 0.416 nan 8.290 nan 0.000 0.542 63 F N 1.321 121.219 119.950 -0.087 0.000 2.102 63 F HA 0.074 4.601 4.527 -0.000 0.000 0.298 63 F C 2.409 178.135 175.800 -0.123 0.000 1.105 63 F CA 1.037 58.990 58.000 -0.078 0.000 1.239 63 F CB -0.364 38.614 39.000 -0.038 0.000 0.991 63 F HN 0.040 nan 8.300 nan 0.000 0.474 64 L N 0.086 121.146 121.223 -0.271 0.000 2.083 64 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 64 L C 2.690 179.286 176.870 -0.458 0.000 1.083 64 L CA 1.480 56.080 54.840 -0.399 0.000 0.752 64 L CB -0.993 40.912 42.059 -0.256 0.000 0.899 64 L HN 0.320 nan 8.230 nan 0.000 0.433 65 S N -0.948 114.426 115.700 -0.543 0.000 2.442 65 S HA -0.225 4.245 4.470 -0.000 0.000 0.236 65 S C 1.701 176.124 174.600 -0.294 0.000 1.007 65 S CA 0.862 58.771 58.200 -0.486 0.000 0.965 65 S CB -0.291 62.581 63.200 -0.546 0.000 0.773 65 S HN 0.528 nan 8.310 nan 0.000 0.504 66 Q N 0.309 119.945 119.800 -0.273 0.000 2.360 66 Q HA 0.241 4.581 4.340 -0.000 0.000 0.202 66 Q C -0.069 175.802 176.000 -0.214 0.000 0.915 66 Q CA 0.262 55.946 55.803 -0.199 0.000 0.943 66 Q CB 0.313 28.962 28.738 -0.148 0.000 1.064 66 Q HN 0.386 nan 8.270 nan 0.000 0.511 67 K N 1.041 121.276 120.400 -0.274 0.000 2.168 67 K HA 0.272 4.592 4.320 -0.000 0.000 0.239 67 K C 0.303 176.805 176.600 -0.164 0.000 0.999 67 K CA -0.274 55.871 56.287 -0.236 0.000 0.900 67 K CB 1.165 33.476 32.500 -0.314 0.000 1.111 67 K HN 0.023 nan 8.250 nan 0.000 0.452 68 T N -1.927 112.557 114.554 -0.117 0.000 2.828 68 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 68 T C 1.778 176.436 174.700 -0.070 0.000 1.019 68 T CA -0.531 61.521 62.100 -0.080 0.000 1.031 68 T CB 0.366 69.201 68.868 -0.054 0.000 1.001 68 T HN 0.434 nan 8.240 nan 0.000 0.531 69 L N 1.539 122.734 121.223 -0.048 0.000 2.079 69 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 69 L C 2.863 179.729 176.870 -0.007 0.000 1.081 69 L CA 0.976 55.800 54.840 -0.026 0.000 0.752 69 L CB -0.747 41.305 42.059 -0.011 0.000 0.896 69 L HN 0.614 nan 8.230 nan 0.000 0.433 70 V N -0.310 119.599 119.914 -0.008 0.000 2.295 70 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 70 V C 2.338 178.435 176.094 0.005 0.000 1.049 70 V CA 1.833 64.136 62.300 0.005 0.000 1.024 70 V CB -0.521 31.301 31.823 -0.002 0.000 0.648 70 V HN 0.442 nan 8.190 nan 0.000 0.447 71 E N -0.073 120.115 120.200 -0.020 0.000 2.038 71 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 71 E C 2.356 178.945 176.600 -0.019 0.000 1.000 71 E CA 1.684 58.067 56.400 -0.028 0.000 0.803 71 E CB -0.244 29.415 29.700 -0.069 0.000 0.750 71 E HN 0.655 nan 8.360 nan 0.000 0.448 72 Q N 0.549 120.323 119.800 -0.042 0.000 2.096 72 Q HA -0.277 4.063 4.340 -0.000 0.000 0.208 72 Q C 2.271 178.302 176.000 0.051 0.000 0.993 72 Q CA 1.672 57.461 55.803 -0.023 0.000 0.862 72 Q CB -0.173 28.541 28.738 -0.041 0.000 0.915 72 Q HN 0.356 nan 8.270 nan 0.000 0.416 73 Q N 0.154 119.999 119.800 0.074 0.000 2.135 73 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 73 Q C 2.136 178.272 176.000 0.227 0.000 0.981 73 Q CA 1.392 57.290 55.803 0.158 0.000 0.856 73 Q CB -0.009 28.821 28.738 0.153 0.000 0.902 73 Q HN 0.467 nan 8.270 nan 0.000 0.425 74 Q N 0.088 119.968 119.800 0.132 0.000 2.079 74 Q HA -0.132 4.208 4.340 -0.000 0.000 0.200 74 Q C 2.152 178.239 176.000 0.144 0.000 0.974 74 Q CA 1.017 56.892 55.803 0.120 0.000 0.840 74 Q CB -0.076 28.698 28.738 0.060 0.000 0.898 74 Q HN 0.434 nan 8.270 nan 0.000 0.430 75 I N 0.810 121.447 120.570 0.111 0.000 2.127 75 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 75 I C 2.171 178.358 176.117 0.116 0.000 1.075 75 I CA 1.281 62.651 61.300 0.117 0.000 1.334 75 I CB -0.282 37.781 38.000 0.104 0.000 1.040 75 I HN 0.192 nan 8.210 nan 0.000 0.405 76 L N -0.580 120.706 121.223 0.105 0.000 2.275 76 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 76 L C 2.392 179.257 176.870 -0.009 0.000 1.119 76 L CA 1.075 55.946 54.840 0.052 0.000 0.790 76 L CB -0.749 41.340 42.059 0.050 0.000 0.919 76 L HN 0.290 nan 8.230 nan 0.000 0.443 77 H N -0.320 118.771 119.070 0.034 0.000 2.428 77 H HA -0.055 4.501 4.556 -0.000 0.000 0.296 77 H C 2.133 177.439 175.328 -0.036 0.000 1.062 77 H CA 1.122 57.187 56.048 0.028 0.000 1.350 77 H CB 0.259 30.087 29.762 0.111 0.000 1.403 77 H HN 0.248 nan 8.280 nan 0.000 0.533 78 N N 0.160 118.934 118.700 0.124 0.000 2.223 78 N HA -0.138 4.602 4.740 -0.000 0.000 0.185 78 N C 1.926 177.439 175.510 0.006 0.000 1.016 78 N CA 0.631 53.725 53.050 0.074 0.000 0.863 78 N CB -0.127 38.416 38.487 0.093 0.000 0.983 78 N HN 0.366 nan 8.380 nan 0.000 0.429 79 L N 0.560 121.766 121.223 -0.029 0.000 2.034 79 L HA -0.011 4.329 4.340 -0.000 0.000 0.203 79 L C 2.056 178.820 176.870 -0.176 0.000 1.074 79 L CA 0.773 55.572 54.840 -0.068 0.000 0.748 79 L CB -0.269 41.759 42.059 -0.051 0.000 0.905 79 L HN 0.083 nan 8.230 nan 0.000 0.439 80 L N 0.324 121.350 121.223 -0.328 0.000 2.131 80 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 80 L C 2.465 178.869 176.870 -0.777 0.000 1.092 80 L CA 1.457 55.938 54.840 -0.597 0.000 0.759 80 L CB -0.517 41.013 42.059 -0.882 0.000 0.903 80 L HN 0.377 nan 8.230 nan 0.000 0.435 81 K N 0.461 120.472 120.400 -0.648 0.000 2.555 81 K HA -0.076 4.244 4.320 -0.000 0.000 0.193 81 K C 1.328 177.877 176.600 -0.086 0.000 1.032 81 K CA 0.880 57.002 56.287 -0.274 0.000 1.004 81 K CB -0.076 32.435 32.500 0.018 0.000 0.804 81 K HN 0.382 nan 8.250 nan 0.000 0.496 82 L N 1.116 122.273 121.223 -0.110 0.000 2.628 82 L HA 0.112 4.452 4.340 -0.000 0.000 0.229 82 L C -0.466 176.387 176.870 -0.029 0.000 1.137 82 L CA -0.418 54.400 54.840 -0.036 0.000 0.909 82 L CB -0.508 41.540 42.059 -0.018 0.000 1.137 82 L HN 0.233 nan 8.230 nan 0.000 0.470 83 N N -0.732 117.940 118.700 -0.048 0.000 2.714 83 N HA -0.118 4.622 4.740 -0.000 0.000 0.253 83 N C -2.340 173.161 175.510 -0.015 0.000 1.024 83 N CA 0.282 53.323 53.050 -0.015 0.000 0.726 83 N CB -1.333 37.167 38.487 0.022 0.000 0.908 83 N HN 0.238 nan 8.380 nan 0.000 0.542 84 P HA 0.117 nan 4.420 nan 0.000 0.272 84 P C -1.431 175.860 177.300 -0.015 0.000 1.223 84 P CA -1.016 62.068 63.100 -0.027 0.000 0.784 84 P CB 0.415 32.087 31.700 -0.046 0.000 0.923 85 P HA -0.102 nan 4.420 nan 0.000 0.216 85 P C -0.028 177.268 177.300 -0.007 0.000 1.153 85 P CA 1.873 64.977 63.100 0.007 0.000 0.858 85 P CB 0.109 31.822 31.700 0.022 0.000 0.789 86 A N -2.280 120.526 122.820 -0.023 0.000 2.540 86 A HA 0.673 4.993 4.320 -0.000 0.000 0.291 86 A C -1.795 175.751 177.584 -0.062 0.000 1.083 86 A CA -0.509 51.503 52.037 -0.043 0.000 0.650 86 A CB 0.463 19.439 19.000 -0.041 0.000 1.292 86 A HN -0.111 nan 8.150 nan 0.000 0.435 87 I N 0.755 121.273 120.570 -0.086 0.000 2.569 87 I HA 0.484 4.654 4.170 -0.000 0.000 0.290 87 I C -1.052 174.985 176.117 -0.134 0.000 1.088 87 I CA -0.317 60.916 61.300 -0.112 0.000 1.047 87 I CB 1.998 39.917 38.000 -0.135 0.000 1.237 87 I HN 0.662 nan 8.210 nan 0.000 0.421 88 I N 6.939 127.426 120.570 -0.137 0.000 2.404 88 I HA 0.483 4.653 4.170 -0.000 0.000 0.293 88 I C -1.228 174.786 176.117 -0.173 0.000 0.992 88 I CA -0.666 60.548 61.300 -0.143 0.000 1.149 88 I CB 1.305 39.234 38.000 -0.119 0.000 1.315 88 I HN 0.459 nan 8.210 nan 0.000 0.446 89 L N 6.967 128.076 121.223 -0.189 0.000 2.296 89 L HA 0.430 4.770 4.340 -0.000 0.000 0.286 89 L C 0.629 177.455 176.870 -0.074 0.000 1.023 89 L CA -0.669 54.049 54.840 -0.202 0.000 0.812 89 L CB 1.546 43.435 42.059 -0.283 0.000 1.223 89 L HN 0.617 nan 8.230 nan 0.000 0.421 90 T N -1.202 113.356 114.554 0.007 0.000 2.726 90 T HA 0.105 4.455 4.350 -0.000 0.000 0.294 90 T C 1.105 175.798 174.700 -0.011 0.000 1.013 90 T CA -0.457 61.654 62.100 0.020 0.000 0.996 90 T CB 0.833 69.762 68.868 0.102 0.000 1.016 90 T HN 0.808 nan 8.240 nan 0.000 0.529 91 K N 0.157 120.492 120.400 -0.108 0.000 2.362 91 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 91 K C 2.027 178.563 176.600 -0.106 0.000 1.046 91 K CA 1.224 57.405 56.287 -0.178 0.000 0.952 91 K CB -0.321 31.955 32.500 -0.373 0.000 0.753 91 K HN 0.378 nan 8.250 nan 0.000 0.466 92 S N 0.513 116.225 115.700 0.020 0.000 2.428 92 S HA -0.000 4.470 4.470 -0.000 0.000 0.230 92 S C 0.208 174.676 174.600 -0.220 0.000 1.014 92 S CA 0.211 58.441 58.200 0.050 0.000 0.957 92 S CB -0.224 63.112 63.200 0.226 0.000 0.784 92 S HN 0.359 nan 8.310 nan 0.000 0.499 93 F N 3.531 123.299 119.950 -0.303 0.000 2.652 93 F HA 0.094 4.621 4.527 -0.000 0.000 0.352 93 F C 1.782 177.190 175.800 -0.654 0.000 1.259 93 F CA -0.430 57.241 58.000 -0.548 0.000 1.249 93 F CB -0.266 38.636 39.000 -0.163 0.000 1.628 93 F HN 0.148 nan 8.300 nan 0.000 0.654 94 T N -1.212 112.727 114.554 -1.025 0.000 2.708 94 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 94 T C 0.718 175.251 174.700 -0.278 0.000 1.037 94 T CA 0.994 62.775 62.100 -0.533 0.000 1.146 94 T CB -0.127 68.488 68.868 -0.421 0.000 0.865 94 T HN 0.312 nan 8.240 nan 0.000 0.435 95 D N 2.632 122.883 120.400 -0.249 0.000 2.460 95 D HA 0.297 4.937 4.640 -0.000 0.000 0.232 95 D C -1.954 174.523 176.300 0.294 0.000 1.079 95 D CA -2.471 51.601 54.000 0.121 0.000 0.864 95 D CB 1.913 42.848 40.800 0.225 0.000 1.048 95 D HN 0.145 nan 8.370 nan 0.000 0.523 96 P HA 0.056 nan 4.420 nan 0.000 0.257 96 P C 1.066 178.499 177.300 0.221 0.000 1.281 96 P CA -0.036 63.278 63.100 0.356 0.000 0.826 96 P CB 0.556 32.389 31.700 0.222 0.000 1.237 97 T N 0.883 115.539 114.554 0.170 0.000 2.597 97 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 97 T C 1.904 176.671 174.700 0.112 0.000 1.053 97 T CA 2.028 64.197 62.100 0.116 0.000 1.165 97 T CB -0.883 68.040 68.868 0.092 0.000 0.863 97 T HN -0.067 nan 8.240 nan 0.000 0.427 98 V N 1.352 121.342 119.914 0.127 0.000 2.490 98 V HA -0.100 4.020 4.120 -0.000 0.000 0.250 98 V C 2.351 178.514 176.094 0.114 0.000 1.061 98 V CA 1.218 63.583 62.300 0.108 0.000 1.064 98 V CB -0.772 31.108 31.823 0.095 0.000 0.670 98 V HN 0.297 nan 8.190 nan 0.000 0.461 99 L N -0.101 121.213 121.223 0.152 0.000 2.005 99 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 99 L C 2.218 179.126 176.870 0.064 0.000 1.072 99 L CA 1.869 56.772 54.840 0.106 0.000 0.744 99 L CB -0.556 41.569 42.059 0.110 0.000 0.895 99 L HN 0.190 nan 8.230 nan 0.000 0.433 100 L N -0.711 120.556 121.223 0.072 0.000 2.079 100 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 100 L C 2.629 179.533 176.870 0.057 0.000 1.081 100 L CA 1.643 56.517 54.840 0.057 0.000 0.752 100 L CB -0.704 41.391 42.059 0.060 0.000 0.896 100 L HN 0.529 nan 8.230 nan 0.000 0.433 101 Q N 0.497 120.335 119.800 0.063 0.000 1.975 101 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 101 Q C 2.234 178.271 176.000 0.062 0.000 0.990 101 Q CA 2.563 58.403 55.803 0.062 0.000 0.845 101 Q CB -0.131 28.649 28.738 0.069 0.000 0.913 101 Q HN 0.307 nan 8.270 nan 0.000 0.420 102 V N 1.893 121.840 119.914 0.056 0.000 2.469 102 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 102 V C 2.187 178.304 176.094 0.038 0.000 1.064 102 V CA 2.028 64.329 62.300 0.003 0.000 1.066 102 V CB -0.954 30.814 31.823 -0.092 0.000 0.667 102 V HN 0.534 nan 8.190 nan 0.000 0.461 103 N N -0.289 118.450 118.700 0.065 0.000 2.494 103 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 103 N C 1.838 177.398 175.510 0.083 0.000 1.076 103 N CA 0.332 53.451 53.050 0.115 0.000 0.908 103 N CB 0.118 38.642 38.487 0.062 0.000 0.967 103 N HN 0.623 nan 8.380 nan 0.000 0.449 104 Q N -0.184 119.644 119.800 0.046 0.000 2.133 104 Q HA -0.191 4.149 4.340 -0.000 0.000 0.208 104 Q C 2.022 178.014 176.000 -0.014 0.000 0.991 104 Q CA 2.145 57.962 55.803 0.022 0.000 0.867 104 Q CB -0.295 28.454 28.738 0.019 0.000 0.911 104 Q HN 0.324 nan 8.270 nan 0.000 0.417 105 T N -0.688 113.818 114.554 -0.081 0.000 2.735 105 T HA -0.139 4.211 4.350 -0.000 0.000 0.256 105 T C 1.631 176.207 174.700 -0.207 0.000 1.042 105 T CA 1.043 63.021 62.100 -0.204 0.000 1.147 105 T CB -0.285 68.350 68.868 -0.389 0.000 0.865 105 T HN 0.293 nan 8.240 nan 0.000 0.421 106 Y N 1.102 121.399 120.300 -0.006 0.000 2.145 106 Y HA 0.108 4.658 4.550 -0.000 0.000 0.286 106 Y C 1.787 177.684 175.900 -0.004 0.000 1.145 106 Y CA 0.865 58.960 58.100 -0.008 0.000 1.148 106 Y CB -0.328 38.113 38.460 -0.031 0.000 0.981 106 Y HN 0.177 nan 8.280 nan 0.000 0.507 107 Q N -0.337 119.549 119.800 0.142 0.000 2.478 107 Q HA -0.158 4.182 4.340 -0.000 0.000 0.286 107 Q C -0.940 175.101 176.000 0.069 0.000 1.299 107 Q CA 0.396 56.249 55.803 0.084 0.000 0.826 107 Q CB -1.912 26.864 28.738 0.063 0.000 1.199 107 Q HN 0.211 nan 8.270 nan 0.000 0.451 108 V N 1.470 121.424 119.914 0.066 0.000 2.555 108 V HA 0.149 4.269 4.120 -0.000 0.000 0.286 108 V C -1.744 174.338 176.094 -0.019 0.000 1.044 108 V CA -0.992 61.319 62.300 0.019 0.000 1.026 108 V CB 1.040 32.855 31.823 -0.014 0.000 0.981 108 V HN 0.134 nan 8.190 nan 0.000 0.480 109 P HA 0.052 nan 4.420 nan 0.000 0.258 109 P C -0.698 176.546 177.300 -0.092 0.000 1.187 109 P CA 0.427 63.482 63.100 -0.075 0.000 0.767 109 P CB 0.030 31.693 31.700 -0.062 0.000 0.770 110 I N 5.243 125.743 120.570 -0.118 0.000 2.378 110 I HA 0.306 4.476 4.170 -0.000 0.000 0.291 110 I C 0.169 176.205 176.117 -0.135 0.000 0.992 110 I CA -0.581 60.647 61.300 -0.120 0.000 1.154 110 I CB 1.039 38.977 38.000 -0.102 0.000 1.315 110 I HN 0.162 nan 8.210 nan 0.000 0.448 111 L N 5.491 126.635 121.223 -0.130 0.000 2.305 111 L HA 0.504 4.844 4.340 -0.000 0.000 0.284 111 L C -0.083 176.710 176.870 -0.129 0.000 1.013 111 L CA -0.899 53.865 54.840 -0.126 0.000 0.819 111 L CB 1.560 43.548 42.059 -0.117 0.000 1.227 111 L HN 0.424 nan 8.230 nan 0.000 0.417 112 K N 1.868 122.197 120.400 -0.117 0.000 2.110 112 K HA 0.692 5.012 4.320 -0.000 0.000 0.263 112 K C -0.579 175.938 176.600 -0.139 0.000 0.975 112 K CA -0.182 56.037 56.287 -0.113 0.000 0.895 112 K CB 1.897 34.346 32.500 -0.085 0.000 1.060 112 K HN 0.594 nan 8.250 nan 0.000 0.448 113 T N 1.439 115.902 114.554 -0.152 0.000 2.868 113 T HA 0.356 4.706 4.350 -0.000 0.000 0.306 113 T C -1.049 173.518 174.700 -0.221 0.000 1.224 113 T CA -0.638 61.329 62.100 -0.222 0.000 1.012 113 T CB 0.972 69.703 68.868 -0.227 0.000 1.221 113 T HN 0.551 nan 8.240 nan 0.000 0.499 114 D N 1.352 121.564 120.400 -0.313 0.000 2.463 114 D HA 0.365 5.005 4.640 -0.000 0.000 0.224 114 D C -0.322 175.871 176.300 -0.179 0.000 1.174 114 D CA 0.144 53.991 54.000 -0.254 0.000 0.829 114 D CB -0.004 40.663 40.800 -0.221 0.000 0.993 114 D HN 0.411 nan 8.370 nan 0.000 0.497 115 F N -0.025 119.774 119.950 -0.252 0.000 2.399 115 F HA 0.385 4.912 4.527 -0.000 0.000 0.328 115 F C 0.626 176.267 175.800 -0.265 0.000 1.084 115 F CA -1.280 56.571 58.000 -0.248 0.000 1.053 115 F CB 1.014 39.917 39.000 -0.162 0.000 1.209 115 F HN -0.246 nan 8.300 nan 0.000 0.502 116 F N 0.443 120.471 119.950 0.131 0.000 2.368 116 F HA 0.156 4.683 4.527 -0.000 0.000 0.315 116 F C 1.569 177.370 175.800 0.002 0.000 1.145 116 F CA -0.253 57.776 58.000 0.049 0.000 1.095 116 F CB 0.597 39.613 39.000 0.027 0.000 1.286 116 F HN 0.374 nan 8.300 nan 0.000 0.530 117 S N -0.261 115.586 115.700 0.244 0.000 2.365 117 S HA -0.239 4.231 4.470 -0.000 0.000 0.225 117 S C 2.230 176.849 174.600 0.032 0.000 1.039 117 S CA 2.060 60.318 58.200 0.096 0.000 1.033 117 S CB -0.757 62.490 63.200 0.079 0.000 0.887 117 S HN 0.882 nan 8.310 nan 0.000 0.447 118 T N 1.345 115.938 114.554 0.065 0.000 2.720 118 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 118 T C 1.508 176.142 174.700 -0.110 0.000 1.037 118 T CA 1.490 63.616 62.100 0.042 0.000 1.144 118 T CB -0.599 68.326 68.868 0.095 0.000 0.864 118 T HN 0.568 nan 8.240 nan 0.000 0.444 119 E N 1.304 121.384 120.200 -0.200 0.000 2.150 119 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 119 E C 2.220 178.247 176.600 -0.955 0.000 0.985 119 E CA 0.751 56.707 56.400 -0.741 0.000 0.814 119 E CB -0.363 28.930 29.700 -0.678 0.000 0.752 119 E HN 0.476 nan 8.360 nan 0.000 0.466 120 L N 1.399 122.376 121.223 -0.411 0.000 2.291 120 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 120 L C 2.687 179.374 176.870 -0.305 0.000 1.120 120 L CA 0.810 55.485 54.840 -0.276 0.000 0.799 120 L CB -0.400 41.602 42.059 -0.095 0.000 0.925 120 L HN 0.180 nan 8.230 nan 0.000 0.446 121 S N 1.344 116.864 115.700 -0.301 0.000 2.368 121 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 121 S C 1.566 176.135 174.600 -0.051 0.000 1.030 121 S CA 1.299 59.425 58.200 -0.122 0.000 0.999 121 S CB -0.595 62.607 63.200 0.002 0.000 0.844 121 S HN 0.539 nan 8.310 nan 0.000 0.459 122 F N 1.871 121.827 119.950 0.010 0.000 2.641 122 F HA 0.497 5.024 4.527 -0.000 0.000 0.302 122 F C 1.347 177.187 175.800 0.068 0.000 1.098 122 F CA -0.075 57.946 58.000 0.035 0.000 1.318 122 F CB -0.687 38.325 39.000 0.020 0.000 1.035 122 F HN 0.370 nan 8.300 nan 0.000 0.551 123 T N -3.288 111.199 114.554 -0.112 0.000 3.257 123 T HA 0.144 4.494 4.350 -0.000 0.000 0.176 123 T C 1.525 176.248 174.700 0.038 0.000 0.892 123 T CA 0.807 62.950 62.100 0.072 0.000 1.147 123 T CB -0.704 68.177 68.868 0.022 0.000 1.840 123 T HN -0.090 nan 8.240 nan 0.000 0.375 124 V N 2.394 122.130 119.914 -0.296 0.000 2.324 124 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 124 V C 2.819 178.809 176.094 -0.173 0.000 1.060 124 V CA 2.646 64.568 62.300 -0.630 0.000 1.042 124 V CB -0.919 30.544 31.823 -0.600 0.000 0.650 124 V HN 0.705 nan 8.190 nan 0.000 0.450 125 E N -0.151 119.996 120.200 -0.089 0.000 2.015 125 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 125 E C 2.287 178.934 176.600 0.079 0.000 0.991 125 E CA 1.836 58.233 56.400 -0.005 0.000 0.802 125 E CB -0.262 29.424 29.700 -0.024 0.000 0.759 125 E HN 0.552 nan 8.360 nan 0.000 0.447 126 T N 0.036 114.655 114.554 0.109 0.000 2.737 126 T HA -0.245 4.105 4.350 -0.000 0.000 0.269 126 T C 1.422 176.234 174.700 0.186 0.000 1.040 126 T CA 1.641 63.831 62.100 0.150 0.000 1.142 126 T CB -0.522 68.459 68.868 0.187 0.000 0.861 126 T HN 0.362 nan 8.240 nan 0.000 0.456 127 Y N 1.271 121.655 120.300 0.139 0.000 2.114 127 Y HA -0.107 4.443 4.550 -0.000 0.000 0.284 127 Y C 2.057 178.044 175.900 0.144 0.000 1.143 127 Y CA 1.162 59.374 58.100 0.186 0.000 1.135 127 Y CB -0.372 38.319 38.460 0.384 0.000 0.980 127 Y HN 0.167 nan 8.280 nan 0.000 0.499 128 I N 0.565 121.260 120.570 0.208 0.000 2.163 128 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 128 I C 1.857 178.084 176.117 0.182 0.000 1.085 128 I CA 1.525 62.925 61.300 0.166 0.000 1.347 128 I CB -0.565 37.552 38.000 0.195 0.000 1.044 128 I HN 0.322 nan 8.210 nan 0.000 0.408 129 N N 1.169 119.948 118.700 0.132 0.000 2.149 129 N HA -0.226 4.514 4.740 -0.000 0.000 0.188 129 N C 1.659 177.248 175.510 0.133 0.000 1.019 129 N CA 1.717 54.849 53.050 0.137 0.000 0.857 129 N CB -0.495 38.039 38.487 0.079 0.000 0.997 129 N HN 0.608 nan 8.380 nan 0.000 0.426 130 E N 0.538 120.755 120.200 0.029 0.000 2.268 130 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 130 E C 1.162 177.686 176.600 -0.127 0.000 0.995 130 E CA 0.685 57.065 56.400 -0.033 0.000 0.836 130 E CB -0.141 29.515 29.700 -0.073 0.000 0.763 130 E HN 0.175 nan 8.360 nan 0.000 0.491 131 Q N -0.006 119.679 119.800 -0.193 0.000 2.291 131 Q HA -0.075 4.265 4.340 -0.000 0.000 0.206 131 Q C 1.278 177.057 176.000 -0.369 0.000 0.976 131 Q CA 1.055 56.647 55.803 -0.353 0.000 0.875 131 Q CB -0.187 28.260 28.738 -0.486 0.000 0.927 131 Q HN 0.454 nan 8.270 nan 0.000 0.450 132 F N 0.164 120.050 119.950 -0.108 0.000 2.727 132 F HA 0.325 4.852 4.527 -0.000 0.000 0.302 132 F C 1.035 176.805 175.800 -0.051 0.000 1.097 132 F CA -0.440 57.519 58.000 -0.068 0.000 1.330 132 F CB -0.101 38.874 39.000 -0.041 0.000 1.084 132 F HN -0.201 nan 8.300 nan 0.000 0.578 133 A N 0.769 123.645 122.820 0.093 0.000 2.567 133 A HA 0.169 4.489 4.320 -0.000 0.000 0.240 133 A C 0.722 178.341 177.584 0.058 0.000 1.053 133 A CA 0.149 52.236 52.037 0.083 0.000 0.755 133 A CB -0.359 18.693 19.000 0.087 0.000 0.978 133 A HN 0.178 nan 8.150 nan 0.000 0.507 134 T N 1.918 116.525 114.554 0.088 0.000 2.902 134 T HA 0.346 4.696 4.350 -0.000 0.000 0.301 134 T C 0.119 174.878 174.700 0.098 0.000 1.012 134 T CA 0.481 62.626 62.100 0.075 0.000 1.151 134 T CB 0.508 69.421 68.868 0.074 0.000 0.946 134 T HN 1.232 nan 8.240 nan 0.000 0.542 135 V N 2.151 122.103 119.914 0.063 0.000 2.656 135 V HA 0.880 5.000 4.120 -0.000 0.000 0.307 135 V C -0.678 175.454 176.094 0.064 0.000 1.051 135 V CA -0.780 61.576 62.300 0.095 0.000 0.893 135 V CB 1.369 33.207 31.823 0.024 0.000 0.999 135 V HN 1.082 nan 8.190 nan 0.000 0.426 136 A N 4.816 127.682 122.820 0.075 0.000 2.374 136 A HA 0.898 5.218 4.320 -0.000 0.000 0.317 136 A C -0.798 176.798 177.584 0.021 0.000 1.094 136 A CA -0.780 51.279 52.037 0.036 0.000 0.765 136 A CB 1.821 20.840 19.000 0.032 0.000 1.268 136 A HN 0.888 nan 8.150 nan 0.000 0.438 137 Q N 0.892 120.684 119.800 -0.014 0.000 2.243 137 Q HA 0.626 4.966 4.340 -0.000 0.000 0.252 137 Q C -0.050 175.892 176.000 -0.096 0.000 0.909 137 Q CA -0.178 55.595 55.803 -0.050 0.000 0.922 137 Q CB 1.849 30.545 28.738 -0.069 0.000 1.215 137 Q HN 0.727 nan 8.270 nan 0.000 0.427 138 I N -2.762 117.734 120.570 -0.122 0.000 3.279 138 I HA 0.560 4.730 4.170 -0.000 0.000 0.315 138 I C -0.909 175.083 176.117 -0.208 0.000 1.187 138 I CA -0.872 60.335 61.300 -0.154 0.000 0.953 138 I CB 1.822 39.797 38.000 -0.041 0.000 1.279 138 I HN 0.527 nan 8.210 nan 0.000 0.465 139 H N 0.275 119.360 119.070 0.026 0.000 2.595 139 H HA 0.859 5.415 4.556 -0.000 0.000 0.346 139 H C 0.394 175.739 175.328 0.029 0.000 1.181 139 H CA 0.436 56.501 56.048 0.028 0.000 1.242 139 H CB 1.788 31.567 29.762 0.028 0.000 1.652 139 H HN 1.144 nan 8.280 nan 0.000 0.548 140 G N -0.384 108.528 108.800 0.188 0.000 2.343 140 G HA2 0.045 4.005 3.960 -0.000 0.000 0.465 140 G HA3 0.045 4.005 3.960 -0.000 0.000 0.465 140 G C -1.794 173.162 174.900 0.094 0.000 1.282 140 G CA -0.484 44.681 45.100 0.109 0.000 0.996 140 G HN 0.509 nan 8.290 nan 0.000 0.521 141 V N 0.345 120.304 119.914 0.075 0.000 2.487 141 V HA 0.697 4.817 4.120 -0.000 0.000 0.298 141 V C 0.305 176.428 176.094 0.049 0.000 1.028 141 V CA -0.686 61.673 62.300 0.099 0.000 0.860 141 V CB 1.508 33.413 31.823 0.137 0.000 0.991 141 V HN 0.741 nan 8.190 nan 0.000 0.427 142 L N 5.710 126.935 121.223 0.002 0.000 2.307 142 L HA 0.724 5.064 4.340 -0.000 0.000 0.284 142 L C -0.954 175.883 176.870 -0.055 0.000 1.023 142 L CA -0.353 54.454 54.840 -0.055 0.000 0.810 142 L CB 1.665 43.664 42.059 -0.100 0.000 1.231 142 L HN 0.510 nan 8.230 nan 0.000 0.423 143 L N 2.814 124.015 121.223 -0.037 0.000 2.479 143 L HA 0.479 4.819 4.340 -0.000 0.000 0.255 143 L C -0.727 176.106 176.870 -0.062 0.000 1.026 143 L CA -0.449 54.384 54.840 -0.011 0.000 0.842 143 L CB 2.190 44.267 42.059 0.030 0.000 1.444 143 L HN 0.425 nan 8.230 nan 0.000 0.409 144 E N 0.655 120.829 120.200 -0.044 0.000 2.145 144 E HA 0.678 5.028 4.350 -0.000 0.000 0.270 144 E C -1.811 174.731 176.600 -0.095 0.000 0.906 144 E CA -0.570 55.796 56.400 -0.057 0.000 0.761 144 E CB 1.667 31.360 29.700 -0.011 0.000 1.116 144 E HN 0.381 nan 8.360 nan 0.000 0.408 145 V N 6.009 125.805 119.914 -0.196 0.000 2.487 145 V HA 0.316 4.436 4.120 -0.000 0.000 0.298 145 V C -0.043 175.935 176.094 -0.194 0.000 1.028 145 V CA -0.615 61.400 62.300 -0.475 0.000 0.860 145 V CB 0.793 32.148 31.823 -0.780 0.000 0.991 145 V HN 0.947 nan 8.190 nan 0.000 0.427 146 F N 3.246 123.209 119.950 0.021 0.000 3.090 146 F HA -0.255 4.272 4.527 -0.000 0.000 0.282 146 F C 1.682 177.500 175.800 0.030 0.000 0.923 146 F CA 0.673 58.704 58.000 0.053 0.000 0.977 146 F CB -1.155 37.858 39.000 0.021 0.000 0.954 146 F HN 0.997 nan 8.300 nan 0.000 0.695 147 G N -0.532 108.369 108.800 0.168 0.000 2.166 147 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 147 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 147 G C -0.236 174.704 174.900 0.067 0.000 0.986 147 G CA 0.148 45.310 45.100 0.102 0.000 0.683 147 G HN 0.653 nan 8.290 nan 0.000 0.527 148 V N 0.609 120.554 119.914 0.053 0.000 2.378 148 V HA 0.703 4.823 4.120 -0.000 0.000 0.288 148 V C 1.029 177.076 176.094 -0.077 0.000 1.016 148 V CA -0.360 61.946 62.300 0.010 0.000 0.840 148 V CB 1.566 33.431 31.823 0.070 0.000 0.994 148 V HN 0.747 nan 8.190 nan 0.000 0.431 149 G N 4.123 112.859 108.800 -0.107 0.000 2.299 149 G HA2 0.408 4.368 3.960 -0.000 0.000 0.256 149 G HA3 0.408 4.368 3.960 -0.000 0.000 0.256 149 G C -0.494 174.304 174.900 -0.170 0.000 1.259 149 G CA 0.070 45.089 45.100 -0.134 0.000 0.943 149 G HN 0.545 nan 8.290 nan 0.000 0.479 150 V N 4.056 123.879 119.914 -0.151 0.000 2.495 150 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 150 V C -0.356 175.672 176.094 -0.110 0.000 1.031 150 V CA -0.903 61.303 62.300 -0.157 0.000 0.871 150 V CB 1.725 33.442 31.823 -0.177 0.000 0.988 150 V HN 0.669 nan 8.190 nan 0.000 0.432 151 L N 6.033 127.199 121.223 -0.095 0.000 2.294 151 L HA 0.597 4.937 4.340 -0.000 0.000 0.283 151 L C -0.837 176.011 176.870 -0.037 0.000 1.015 151 L CA -0.267 54.542 54.840 -0.051 0.000 0.831 151 L CB 1.128 43.166 42.059 -0.035 0.000 1.217 151 L HN 0.512 nan 8.230 nan 0.000 0.420 152 L N 5.381 126.593 121.223 -0.020 0.000 2.278 152 L HA 0.556 4.896 4.340 -0.000 0.000 0.287 152 L C 0.520 177.401 176.870 0.017 0.000 1.072 152 L CA 0.387 55.219 54.840 -0.013 0.000 0.819 152 L CB 0.930 42.986 42.059 -0.004 0.000 1.176 152 L HN 0.886 nan 8.230 nan 0.000 0.435 153 T N 0.567 115.132 114.554 0.019 0.000 2.927 153 T HA 1.022 5.372 4.350 -0.000 0.000 0.286 153 T C 0.035 174.761 174.700 0.044 0.000 1.040 153 T CA -0.329 61.802 62.100 0.051 0.000 1.010 153 T CB 2.119 71.042 68.868 0.091 0.000 1.177 153 T HN 0.865 nan 8.240 nan 0.000 0.546 154 G N -1.131 107.702 108.800 0.055 0.000 2.352 154 G HA2 0.472 4.432 3.960 -0.000 0.000 0.283 154 G HA3 0.472 4.432 3.960 -0.000 0.000 0.283 154 G C -0.024 174.898 174.900 0.036 0.000 1.308 154 G CA 0.384 45.512 45.100 0.047 0.000 0.892 154 G HN 0.945 nan 8.290 nan 0.000 0.504 155 R N -0.804 119.713 120.500 0.027 0.000 2.369 155 R HA 0.664 5.004 4.340 -0.000 0.000 0.210 155 R C 2.454 178.757 176.300 0.005 0.000 0.881 155 R CA 1.989 58.097 56.100 0.015 0.000 1.031 155 R CB -0.638 29.673 30.300 0.019 0.000 1.184 155 R HN 1.530 nan 8.270 nan 0.000 0.581 156 S N -0.642 115.063 115.700 0.009 0.000 2.402 156 S HA 0.079 4.549 4.470 -0.000 0.000 0.233 156 S C 1.945 176.542 174.600 -0.004 0.000 1.030 156 S CA 2.417 60.618 58.200 0.003 0.000 1.003 156 S CB -0.510 62.693 63.200 0.005 0.000 0.813 156 S HN 1.652 nan 8.310 nan 0.000 0.477 157 G N 1.264 110.061 108.800 -0.005 0.000 4.026 157 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.309 157 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.309 157 G C 0.775 175.672 174.900 -0.005 0.000 1.411 157 G CA 0.354 45.446 45.100 -0.013 0.000 1.037 157 G HN 0.468 nan 8.290 nan 0.000 0.687 158 I N 3.391 123.956 120.570 -0.008 0.000 2.567 158 I HA -0.013 4.157 4.170 -0.000 0.000 0.257 158 I C 3.012 179.124 176.117 -0.008 0.000 1.184 158 I CA 2.038 63.335 61.300 -0.006 0.000 1.451 158 I CB -2.007 35.989 38.000 -0.008 0.000 1.089 158 I HN 0.539 nan 8.210 nan 0.000 0.441 159 G N 1.524 110.320 108.800 -0.006 0.000 2.418 159 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 159 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 159 G C 1.790 176.684 174.900 -0.009 0.000 1.158 159 G CA 0.424 45.520 45.100 -0.007 0.000 0.771 159 G HN 0.367 nan 8.290 nan 0.000 0.545 160 K N 0.682 121.081 120.400 -0.002 0.000 2.026 160 K HA -0.044 4.276 4.320 -0.000 0.000 0.208 160 K C 2.922 179.521 176.600 -0.002 0.000 1.048 160 K CA 1.394 57.682 56.287 0.002 0.000 0.929 160 K CB -0.273 32.238 32.500 0.018 0.000 0.713 160 K HN 0.227 nan 8.250 nan 0.000 0.439 161 S N 1.582 117.281 115.700 -0.000 0.000 2.370 161 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 161 S C 1.854 176.417 174.600 -0.062 0.000 1.033 161 S CA 1.438 59.626 58.200 -0.020 0.000 1.011 161 S CB -0.218 62.974 63.200 -0.014 0.000 0.852 161 S HN 0.336 nan 8.310 nan 0.000 0.457 162 E N -0.304 119.868 120.200 -0.047 0.000 2.204 162 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 162 E C 2.154 178.718 176.600 -0.060 0.000 0.989 162 E CA 0.748 57.116 56.400 -0.054 0.000 0.824 162 E CB -0.149 29.531 29.700 -0.033 0.000 0.756 162 E HN 0.497 nan 8.360 nan 0.000 0.477 163 C N -0.060 119.211 119.300 -0.049 0.000 2.467 163 C HA 0.106 4.566 4.460 -0.000 0.000 0.279 163 C C 2.712 177.663 174.990 -0.065 0.000 1.347 163 C CA 0.872 59.860 59.018 -0.050 0.000 1.748 163 C CB -0.757 26.960 27.740 -0.038 0.000 1.977 163 C HN 0.499 nan 8.230 nan 0.000 0.501 164 A N -0.185 122.593 122.820 -0.070 0.000 2.014 164 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 164 A C 1.966 179.448 177.584 -0.171 0.000 1.163 164 A CA 1.356 53.343 52.037 -0.083 0.000 0.652 164 A CB -0.582 18.388 19.000 -0.049 0.000 0.808 164 A HN 0.555 nan 8.150 nan 0.000 0.449 165 L N -0.036 121.074 121.223 -0.188 0.000 2.056 165 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 165 L C 1.625 178.382 176.870 -0.188 0.000 1.078 165 L CA 2.235 56.941 54.840 -0.222 0.000 0.749 165 L CB -0.567 41.396 42.059 -0.161 0.000 0.901 165 L HN 0.287 nan 8.230 nan 0.000 0.433 166 D N -0.486 119.840 120.400 -0.122 0.000 2.104 166 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 166 D C 2.281 178.526 176.300 -0.091 0.000 0.994 166 D CA 1.680 55.623 54.000 -0.096 0.000 0.830 166 D CB -0.227 40.535 40.800 -0.063 0.000 0.959 166 D HN 0.343 nan 8.370 nan 0.000 0.452 167 L N 0.271 121.455 121.223 -0.065 0.000 2.141 167 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 167 L C 2.476 179.329 176.870 -0.029 0.000 1.094 167 L CA 0.525 55.376 54.840 0.019 0.000 0.763 167 L CB -0.237 41.825 42.059 0.006 0.000 0.908 167 L HN 0.053 nan 8.230 nan 0.000 0.437 168 I N 0.100 120.591 120.570 -0.131 0.000 2.226 168 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 168 I C 1.758 177.702 176.117 -0.289 0.000 1.100 168 I CA 1.441 62.614 61.300 -0.213 0.000 1.374 168 I CB -0.349 37.446 38.000 -0.341 0.000 1.057 168 I HN 0.316 nan 8.210 nan 0.000 0.413 169 N N 0.749 119.266 118.700 -0.304 0.000 2.520 169 N HA -0.103 4.637 4.740 -0.000 0.000 0.185 169 N C 0.941 176.341 175.510 -0.183 0.000 1.068 169 N CA 0.765 53.658 53.050 -0.262 0.000 0.911 169 N CB 0.057 38.424 38.487 -0.201 0.000 0.961 169 N HN 0.257 nan 8.380 nan 0.000 0.446 170 K N 0.209 120.492 120.400 -0.195 0.000 2.437 170 K HA 0.187 4.507 4.320 -0.000 0.000 0.205 170 K C -0.342 175.992 176.600 -0.443 0.000 1.026 170 K CA -0.045 56.093 56.287 -0.248 0.000 1.153 170 K CB 0.088 32.477 32.500 -0.184 0.000 0.863 170 K HN 0.194 nan 8.250 nan 0.000 0.502 171 N N 0.934 119.446 118.700 -0.312 0.000 2.782 171 N HA -0.157 4.582 4.740 -0.000 0.000 0.251 171 N C -0.515 174.826 175.510 -0.281 0.000 1.101 171 N CA 0.420 53.315 53.050 -0.258 0.000 0.764 171 N CB -0.960 37.407 38.487 -0.200 0.000 1.122 171 N HN 0.337 nan 8.380 nan 0.000 0.561 172 H N 0.374 119.378 119.070 -0.109 0.000 2.546 172 H HA 0.276 4.832 4.556 -0.000 0.000 0.365 172 H C 0.614 175.915 175.328 -0.045 0.000 1.220 172 H CA -0.086 55.894 56.048 -0.113 0.000 1.386 172 H CB 0.658 30.309 29.762 -0.185 0.000 1.510 172 H HN -0.023 nan 8.280 nan 0.000 0.591 173 L N 2.529 123.824 121.223 0.121 0.000 2.290 173 L HA 0.098 4.438 4.340 -0.000 0.000 0.284 173 L C 0.116 177.069 176.870 0.138 0.000 1.078 173 L CA -0.191 54.709 54.840 0.101 0.000 0.815 173 L CB -0.455 41.642 42.059 0.063 0.000 1.162 173 L HN 0.389 nan 8.230 nan 0.000 0.435 174 F N 3.784 123.729 119.950 -0.009 0.000 2.408 174 F HA 0.389 4.916 4.527 -0.000 0.000 0.344 174 F C 0.567 176.365 175.800 -0.003 0.000 1.112 174 F CA -0.308 57.683 58.000 -0.015 0.000 1.096 174 F CB 1.239 40.227 39.000 -0.020 0.000 1.129 174 F HN 0.236 nan 8.300 nan 0.000 0.486 175 V N 3.941 123.469 119.914 -0.644 0.000 2.743 175 V HA 0.507 4.627 4.120 -0.000 0.000 0.237 175 V C 0.888 176.475 176.094 -0.845 0.000 1.113 175 V CA 0.620 62.597 62.300 -0.537 0.000 1.141 175 V CB -0.112 31.555 31.823 -0.260 0.000 0.873 175 V HN 0.973 nan 8.190 nan 0.000 0.486 176 G N -0.460 107.694 108.800 -1.076 0.000 2.579 176 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 176 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 176 G C -2.607 172.164 174.900 -0.215 0.000 1.484 176 G CA -0.316 44.366 45.100 -0.698 0.000 0.813 176 G HN 0.013 nan 8.290 nan 0.000 0.515 177 D N 0.090 120.574 120.400 0.141 0.000 2.505 177 D HA 0.532 5.172 4.640 -0.000 0.000 0.249 177 D C 0.716 177.117 176.300 0.168 0.000 1.082 177 D CA 0.536 54.690 54.000 0.256 0.000 0.839 177 D CB 2.150 43.178 40.800 0.379 0.000 1.317 177 D HN 0.575 nan 8.370 nan 0.000 0.497 178 D N 2.671 123.164 120.400 0.154 0.000 4.271 178 D HA -0.295 4.345 4.640 -0.000 0.000 0.214 178 D C -0.181 176.244 176.300 0.208 0.000 1.148 178 D CA 2.216 56.330 54.000 0.191 0.000 2.322 178 D CB -1.166 39.728 40.800 0.157 0.000 1.183 178 D HN 0.491 nan 8.370 nan 0.000 0.405 179 A N 0.794 123.696 122.820 0.137 0.000 2.923 179 A HA 0.546 4.866 4.320 -0.000 0.000 0.306 179 A C 0.612 178.218 177.584 0.036 0.000 1.542 179 A CA -0.098 51.985 52.037 0.076 0.000 1.225 179 A CB -0.877 18.166 19.000 0.072 0.000 1.147 179 A HN 0.505 nan 8.150 nan 0.000 0.542 180 I N -1.260 119.317 120.570 0.013 0.000 3.133 180 I HA 0.887 5.057 4.170 -0.000 0.000 0.311 180 I C -0.341 175.776 176.117 -0.000 0.000 1.072 180 I CA -1.083 60.219 61.300 0.004 0.000 1.015 180 I CB 2.182 40.182 38.000 -0.001 0.000 1.233 180 I HN 0.560 nan 8.210 nan 0.000 0.473 181 E N 2.688 122.906 120.200 0.030 0.000 2.366 181 E HA 0.682 5.032 4.350 -0.000 0.000 0.278 181 E C -1.291 175.381 176.600 0.119 0.000 0.923 181 E CA -0.943 55.492 56.400 0.059 0.000 0.761 181 E CB 2.823 32.562 29.700 0.064 0.000 1.231 181 E HN 0.793 nan 8.360 nan 0.000 0.443 182 I N -1.128 119.518 120.570 0.127 0.000 3.067 182 I HA 0.798 4.968 4.170 -0.000 0.000 0.312 182 I C -1.306 174.976 176.117 0.275 0.000 1.073 182 I CA -1.364 60.009 61.300 0.121 0.000 1.016 182 I CB 1.870 39.881 38.000 0.018 0.000 1.227 182 I HN 0.757 nan 8.210 nan 0.000 0.456 183 Y N -0.156 120.196 120.300 0.086 0.000 2.521 183 Y HA 0.549 5.099 4.550 -0.000 0.000 0.328 183 Y C -1.250 174.738 175.900 0.147 0.000 1.151 183 Y CA -1.186 56.968 58.100 0.089 0.000 1.054 183 Y CB 0.888 39.384 38.460 0.060 0.000 1.338 183 Y HN 0.812 nan 8.280 nan 0.000 0.453 184 R N 3.906 124.544 120.500 0.231 0.000 2.265 184 R HA 0.708 5.048 4.340 -0.000 0.000 0.319 184 R C -1.823 174.622 176.300 0.241 0.000 1.006 184 R CA -0.571 55.636 56.100 0.179 0.000 0.880 184 R CB 0.754 31.124 30.300 0.116 0.000 1.077 184 R HN 0.940 nan 8.270 nan 0.000 0.454 185 L N 5.648 127.039 121.223 0.280 0.000 2.343 185 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 185 L C 0.829 177.829 176.870 0.216 0.000 0.996 185 L CA -0.277 54.715 54.840 0.253 0.000 0.831 185 L CB 1.754 43.970 42.059 0.261 0.000 1.232 185 L HN 1.110 nan 8.230 nan 0.000 0.413 186 G N 3.554 112.446 108.800 0.152 0.000 2.574 186 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.286 186 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.286 186 G C 0.499 175.462 174.900 0.105 0.000 1.212 186 G CA 0.492 45.666 45.100 0.123 0.000 0.979 186 G HN 0.909 nan 8.290 nan 0.000 0.557 187 N N 1.245 119.999 118.700 0.091 0.000 2.276 187 N HA 0.120 4.860 4.740 -0.000 0.000 0.212 187 N C 0.619 176.156 175.510 0.045 0.000 1.127 187 N CA 0.307 53.396 53.050 0.064 0.000 0.834 187 N CB 0.189 38.710 38.487 0.056 0.000 1.014 187 N HN 0.744 nan 8.380 nan 0.000 0.491 188 R N -0.008 120.527 120.500 0.058 0.000 2.664 188 R HA 0.489 4.829 4.340 -0.000 0.000 0.286 188 R C -1.125 175.130 176.300 -0.075 0.000 0.967 188 R CA -0.957 55.114 56.100 -0.049 0.000 0.933 188 R CB 1.885 32.139 30.300 -0.078 0.000 1.146 188 R HN 0.053 nan 8.270 nan 0.000 0.468 189 L N 2.206 123.282 121.223 -0.246 0.000 2.329 189 L HA 0.565 4.905 4.340 -0.000 0.000 0.279 189 L C -1.545 175.025 176.870 -0.500 0.000 1.014 189 L CA -0.162 54.547 54.840 -0.218 0.000 0.814 189 L CB 1.038 43.008 42.059 -0.149 0.000 1.257 189 L HN 0.437 nan 8.230 nan 0.000 0.424 190 F N 2.376 122.066 119.950 -0.433 0.000 2.563 190 F HA 0.821 5.347 4.527 -0.000 0.000 0.316 190 F C 0.666 176.115 175.800 -0.585 0.000 1.076 190 F CA -0.414 57.233 58.000 -0.588 0.000 0.921 190 F CB 2.400 40.828 39.000 -0.952 0.000 1.209 190 F HN 0.570 nan 8.300 nan 0.000 0.462 191 G N 1.503 110.222 108.800 -0.134 0.000 2.563 191 G HA2 0.813 4.773 3.960 -0.000 0.000 0.302 191 G HA3 0.813 4.773 3.960 -0.000 0.000 0.302 191 G C -1.734 173.191 174.900 0.042 0.000 1.301 191 G CA -0.950 44.124 45.100 -0.042 0.000 0.965 191 G HN 0.806 nan 8.290 nan 0.000 0.480 192 R N -0.667 119.880 120.500 0.077 0.000 2.733 192 R HA 0.773 5.113 4.340 -0.000 0.000 0.272 192 R C -0.657 175.652 176.300 0.016 0.000 1.029 192 R CA -0.874 55.259 56.100 0.056 0.000 0.888 192 R CB 0.984 31.364 30.300 0.134 0.000 1.251 192 R HN 0.941 nan 8.270 nan 0.000 0.464 193 A N 1.405 124.209 122.820 -0.027 0.000 2.340 193 A HA 0.305 4.625 4.320 -0.000 0.000 0.268 193 A C -0.224 177.368 177.584 0.012 0.000 1.100 193 A CA -0.545 51.477 52.037 -0.025 0.000 0.803 193 A CB 0.470 19.435 19.000 -0.058 0.000 1.043 193 A HN 0.664 nan 8.150 nan 0.000 0.488 194 Q N 0.117 119.930 119.800 0.022 0.000 2.382 194 Q HA 0.095 4.435 4.340 -0.000 0.000 0.229 194 Q C 0.767 176.789 176.000 0.037 0.000 1.006 194 Q CA -0.199 55.618 55.803 0.024 0.000 0.916 194 Q CB 0.806 29.557 28.738 0.021 0.000 1.235 194 Q HN 0.930 nan 8.270 nan 0.000 0.512 195 E N 0.530 120.748 120.200 0.031 0.000 2.118 195 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 195 E C 1.485 178.127 176.600 0.070 0.000 0.992 195 E CA 1.251 57.678 56.400 0.045 0.000 0.804 195 E CB 0.177 29.893 29.700 0.027 0.000 0.741 195 E HN 0.518 nan 8.360 nan 0.000 0.458 196 V N 0.779 120.724 119.914 0.052 0.000 2.515 196 V HA -0.217 3.903 4.120 -0.000 0.000 0.250 196 V C 2.271 178.416 176.094 0.085 0.000 1.058 196 V CA 1.694 64.020 62.300 0.044 0.000 1.064 196 V CB -0.585 31.250 31.823 0.020 0.000 0.675 196 V HN 0.405 nan 8.190 nan 0.000 0.461 197 A N -1.603 121.286 122.820 0.116 0.000 1.850 197 A HA 0.029 4.349 4.320 -0.000 0.000 0.212 197 A C 1.650 179.406 177.584 0.286 0.000 1.208 197 A CA 1.433 53.578 52.037 0.180 0.000 0.609 197 A CB -0.140 18.933 19.000 0.121 0.000 0.860 197 A HN 0.470 nan 8.150 nan 0.000 0.448 198 K N -2.493 118.010 120.400 0.173 0.000 2.081 198 K HA -0.221 4.098 4.320 -0.000 0.000 0.150 198 K C -0.118 176.529 176.600 0.078 0.000 0.905 198 K CA 1.902 58.267 56.287 0.130 0.000 0.333 198 K CB -0.940 31.686 32.500 0.211 0.000 0.733 198 K HN 0.315 nan 8.250 nan 0.000 0.766 199 K N 0.503 120.920 120.400 0.028 0.000 2.592 199 K HA 0.286 4.606 4.320 -0.000 0.000 0.203 199 K C -0.435 176.194 176.600 0.047 0.000 1.070 199 K CA 0.105 56.448 56.287 0.094 0.000 1.062 199 K CB 0.241 32.750 32.500 0.015 0.000 0.814 199 K HN 0.117 nan 8.250 nan 0.000 0.502 200 F N 0.977 121.023 119.950 0.160 0.000 2.371 200 F HA 0.486 5.012 4.527 -0.000 0.000 0.329 200 F C 0.538 176.395 175.800 0.094 0.000 1.107 200 F CA -0.507 57.541 58.000 0.079 0.000 1.137 200 F CB 1.000 40.029 39.000 0.048 0.000 1.214 200 F HN -0.168 nan 8.300 nan 0.000 0.536 201 M N 1.904 121.614 119.600 0.184 0.000 2.365 201 M HA 0.235 4.715 4.480 -0.000 0.000 0.288 201 M C -1.618 174.688 176.300 0.011 0.000 1.152 201 M CA -0.468 54.876 55.300 0.072 0.000 0.948 201 M CB 2.052 34.594 32.600 -0.096 0.000 1.729 201 M HN 0.710 nan 8.290 nan 0.000 0.487 202 E N 4.428 124.639 120.200 0.019 0.000 2.200 202 E HA 0.441 4.791 4.350 -0.000 0.000 0.283 202 E C -1.479 175.107 176.600 -0.022 0.000 1.015 202 E CA -0.531 55.869 56.400 -0.000 0.000 0.819 202 E CB 0.932 30.639 29.700 0.011 0.000 1.081 202 E HN 0.507 nan 8.360 nan 0.000 0.397 203 I N 4.737 125.290 120.570 -0.028 0.000 2.418 203 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 203 I C 0.267 176.380 176.117 -0.008 0.000 1.008 203 I CA -0.755 60.529 61.300 -0.026 0.000 1.104 203 I CB 1.439 39.418 38.000 -0.036 0.000 1.264 203 I HN 0.600 nan 8.210 nan 0.000 0.438 204 R N 3.542 124.039 120.500 -0.005 0.000 2.504 204 R HA 0.217 4.557 4.340 -0.000 0.000 0.291 204 R C 1.194 177.499 176.300 0.008 0.000 0.974 204 R CA 1.178 57.279 56.100 0.001 0.000 1.077 204 R CB 0.041 30.340 30.300 -0.000 0.000 0.926 204 R HN 1.027 nan 8.270 nan 0.000 0.407 205 G N 2.002 110.809 108.800 0.012 0.000 2.217 205 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.246 205 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.246 205 G C 0.320 175.236 174.900 0.028 0.000 0.990 205 G CA -0.004 45.107 45.100 0.018 0.000 0.627 205 G HN 0.497 nan 8.290 nan 0.000 0.522 206 L N 0.001 121.241 121.223 0.028 0.000 2.766 206 L HA 0.608 4.948 4.340 -0.000 0.000 0.241 206 L C 1.906 178.799 176.870 0.037 0.000 1.080 206 L CA 2.070 56.937 54.840 0.045 0.000 0.909 206 L CB 0.329 42.421 42.059 0.054 0.000 1.277 206 L HN 1.567 nan 8.230 nan 0.000 0.510 207 G N 0.356 109.167 108.800 0.019 0.000 2.512 207 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.240 207 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.240 207 G C -0.190 174.716 174.900 0.010 0.000 1.246 207 G CA -0.314 44.796 45.100 0.016 0.000 0.919 207 G HN -0.057 nan 8.290 nan 0.000 0.577 208 I N 2.399 122.983 120.570 0.023 0.000 2.379 208 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 208 I C 1.139 177.290 176.117 0.056 0.000 1.063 208 I CA -0.060 61.267 61.300 0.044 0.000 1.351 208 I CB -0.286 37.738 38.000 0.040 0.000 1.410 208 I HN 0.684 nan 8.210 nan 0.000 0.505 209 I N 3.172 123.722 120.570 -0.034 0.000 2.797 209 I HA 0.516 4.686 4.170 -0.000 0.000 0.307 209 I C -0.173 175.819 176.117 -0.209 0.000 1.033 209 I CA -0.874 60.275 61.300 -0.251 0.000 1.071 209 I CB 2.145 39.677 38.000 -0.780 0.000 1.255 209 I HN 0.515 nan 8.210 nan 0.000 0.445 210 N N 3.455 121.986 118.700 -0.281 0.000 2.589 210 N HA 0.258 4.998 4.740 -0.000 0.000 0.232 210 N C 0.741 176.093 175.510 -0.264 0.000 1.015 210 N CA -0.517 52.359 53.050 -0.290 0.000 0.931 210 N CB 1.466 39.824 38.487 -0.215 0.000 1.150 210 N HN 0.627 nan 8.380 nan 0.000 0.512 211 V N 3.309 123.085 119.914 -0.229 0.000 2.317 211 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 211 V C 2.104 178.257 176.094 0.098 0.000 1.065 211 V CA 1.838 64.097 62.300 -0.068 0.000 1.049 211 V CB -0.457 31.306 31.823 -0.099 0.000 0.651 211 V HN 0.749 nan 8.190 nan 0.000 0.450 212 E N -0.706 119.518 120.200 0.040 0.000 2.072 212 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 212 E C 2.501 179.142 176.600 0.069 0.000 0.985 212 E CA 0.768 57.206 56.400 0.062 0.000 0.801 212 E CB -0.100 29.604 29.700 0.006 0.000 0.750 212 E HN 0.378 nan 8.360 nan 0.000 0.452 213 R N -0.163 120.378 120.500 0.068 0.000 2.148 213 R HA -0.064 4.276 4.340 -0.000 0.000 0.223 213 R C 1.992 178.351 176.300 0.099 0.000 1.088 213 R CA 0.777 56.929 56.100 0.087 0.000 0.985 213 R CB -0.343 30.025 30.300 0.114 0.000 0.880 213 R HN 0.190 nan 8.270 nan 0.000 0.451 214 F N -0.696 119.120 119.950 -0.222 0.000 2.118 214 F HA -0.073 4.454 4.527 -0.000 0.000 0.293 214 F C 1.366 176.801 175.800 -0.609 0.000 1.102 214 F CA 1.037 58.729 58.000 -0.514 0.000 1.247 214 F CB -0.506 38.014 39.000 -0.801 0.000 1.017 214 F HN -0.043 nan 8.300 nan 0.000 0.475 215 Y N -0.485 119.917 120.300 0.170 0.000 2.584 215 Y HA 0.508 5.058 4.550 -0.000 0.000 0.254 215 Y C 1.022 176.948 175.900 0.045 0.000 1.177 215 Y CA -0.178 57.969 58.100 0.078 0.000 1.216 215 Y CB -0.000 38.493 38.460 0.056 0.000 1.172 215 Y HN 0.094 nan 8.280 nan 0.000 0.529 216 G N 0.245 109.130 108.800 0.141 0.000 2.758 216 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.686 216 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.686 216 G C -0.111 174.844 174.900 0.092 0.000 1.389 216 G CA -0.688 44.466 45.100 0.091 0.000 0.845 216 G HN 0.109 nan 8.290 nan 0.000 0.572 217 L N 1.133 122.393 121.223 0.061 0.000 2.549 217 L HA -0.029 4.311 4.340 -0.000 0.000 0.230 217 L C 3.050 179.953 176.870 0.056 0.000 1.162 217 L CA 2.421 57.294 54.840 0.054 0.000 0.834 217 L CB -0.380 41.700 42.059 0.036 0.000 0.947 217 L HN 0.794 nan 8.230 nan 0.000 0.452 218 Q N 0.245 120.079 119.800 0.058 0.000 2.436 218 Q HA -0.099 4.241 4.340 -0.000 0.000 0.209 218 Q C 1.297 177.329 176.000 0.052 0.000 0.965 218 Q CA 1.048 56.880 55.803 0.048 0.000 0.910 218 Q CB -0.334 28.428 28.738 0.040 0.000 0.980 218 Q HN 0.620 nan 8.270 nan 0.000 0.491 219 I N -1.173 119.441 120.570 0.074 0.000 3.927 219 I HA 0.293 4.463 4.170 -0.000 0.000 0.332 219 I C -0.015 176.175 176.117 0.121 0.000 1.485 219 I CA -0.560 60.785 61.300 0.075 0.000 1.131 219 I CB 0.429 38.458 38.000 0.049 0.000 1.092 219 I HN -0.023 nan 8.210 nan 0.000 0.410 220 T N -1.712 112.907 114.554 0.108 0.000 2.916 220 T HA 0.771 5.121 4.350 -0.000 0.000 0.292 220 T C -0.648 174.084 174.700 0.052 0.000 1.064 220 T CA -0.801 61.364 62.100 0.107 0.000 1.011 220 T CB 2.721 71.651 68.868 0.104 0.000 1.152 220 T HN 0.258 nan 8.240 nan 0.000 0.510 221 K N 0.172 120.580 120.400 0.014 0.000 2.542 221 K HA 0.315 4.635 4.320 -0.000 0.000 0.259 221 K C 0.613 177.204 176.600 -0.015 0.000 0.932 221 K CA -0.624 55.668 56.287 0.008 0.000 0.820 221 K CB 2.358 34.868 32.500 0.016 0.000 1.345 221 K HN 0.617 nan 8.250 nan 0.000 0.432 222 Q N 2.866 122.670 119.800 0.007 0.000 2.079 222 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 222 Q C -0.057 175.956 176.000 0.023 0.000 0.974 222 Q CA 1.672 57.480 55.803 0.009 0.000 0.840 222 Q CB 0.171 28.922 28.738 0.023 0.000 0.898 222 Q HN 0.595 nan 8.270 nan 0.000 0.430 223 R N -3.243 117.287 120.500 0.050 0.000 2.766 223 R HA 0.716 5.056 4.340 -0.000 0.000 0.270 223 R C -1.352 175.006 176.300 0.098 0.000 1.035 223 R CA -0.554 55.600 56.100 0.091 0.000 0.911 223 R CB 1.044 31.445 30.300 0.169 0.000 1.243 223 R HN -0.093 nan 8.270 nan 0.000 0.460 224 T N -0.692 113.932 114.554 0.116 0.000 2.885 224 T HA 0.181 4.531 4.350 -0.000 0.000 0.322 224 T C -1.740 172.920 174.700 -0.067 0.000 1.387 224 T CA -0.713 61.417 62.100 0.051 0.000 1.041 224 T CB 1.777 70.627 68.868 -0.029 0.000 1.287 224 T HN 0.644 nan 8.240 nan 0.000 0.491 225 E N 3.973 124.021 120.200 -0.253 0.000 2.105 225 E HA 0.360 4.710 4.350 -0.000 0.000 0.285 225 E C -0.281 176.090 176.600 -0.381 0.000 1.055 225 E CA -0.461 55.534 56.400 -0.675 0.000 0.843 225 E CB 0.351 29.620 29.700 -0.718 0.000 1.067 225 E HN 0.537 nan 8.360 nan 0.000 0.398 226 I N 4.864 125.219 120.570 -0.357 0.000 2.533 226 I HA -0.054 4.116 4.170 -0.000 0.000 0.284 226 I C 0.868 176.844 176.117 -0.234 0.000 1.109 226 I CA 0.587 61.744 61.300 -0.239 0.000 1.412 226 I CB 0.701 38.590 38.000 -0.184 0.000 1.396 226 I HN 0.705 nan 8.210 nan 0.000 0.543 227 Q N 5.065 124.718 119.800 -0.244 0.000 2.089 227 Q HA 0.352 4.692 4.340 -0.000 0.000 0.227 227 Q C -0.876 174.847 176.000 -0.461 0.000 0.774 227 Q CA -0.243 55.394 55.803 -0.276 0.000 0.960 227 Q CB 1.400 29.998 28.738 -0.233 0.000 1.179 227 Q HN 0.481 nan 8.270 nan 0.000 0.460 228 L N 0.948 121.944 121.223 -0.379 0.000 2.445 228 L HA 0.593 4.933 4.340 -0.000 0.000 0.262 228 L C -1.676 175.098 176.870 -0.161 0.000 0.974 228 L CA -0.533 54.100 54.840 -0.345 0.000 0.822 228 L CB 2.363 44.144 42.059 -0.463 0.000 1.339 228 L HN 0.065 nan 8.230 nan 0.000 0.409 229 M N 4.460 124.019 119.600 -0.068 0.000 2.197 229 M HA 0.654 5.133 4.480 -0.000 0.000 0.301 229 M C -1.876 174.333 176.300 -0.153 0.000 0.987 229 M CA -0.563 54.712 55.300 -0.041 0.000 0.921 229 M CB 1.504 34.173 32.600 0.114 0.000 1.569 229 M HN 0.317 nan 8.290 nan 0.000 0.431 230 V N 4.706 124.527 119.914 -0.156 0.000 2.384 230 V HA 0.401 4.521 4.120 -0.000 0.000 0.287 230 V C -0.550 175.440 176.094 -0.174 0.000 1.020 230 V CA -0.727 61.454 62.300 -0.198 0.000 0.850 230 V CB 1.647 33.382 31.823 -0.148 0.000 0.987 230 V HN 0.845 nan 8.190 nan 0.000 0.436 231 N N 4.588 123.134 118.700 -0.256 0.000 2.457 231 N HA 0.437 5.177 4.740 -0.000 0.000 0.250 231 N C -1.014 174.481 175.510 -0.025 0.000 0.982 231 N CA -0.425 52.573 53.050 -0.088 0.000 0.941 231 N CB 1.060 39.545 38.487 -0.003 0.000 1.120 231 N HN 0.454 nan 8.380 nan 0.000 0.505 232 L N 4.025 125.250 121.223 0.004 0.000 2.313 232 L HA 0.362 4.702 4.340 -0.000 0.000 0.282 232 L C -0.238 176.660 176.870 0.046 0.000 1.092 232 L CA 0.074 54.926 54.840 0.019 0.000 0.831 232 L CB 0.554 42.617 42.059 0.007 0.000 1.159 232 L HN 0.458 nan 8.230 nan 0.000 0.442 233 L N 2.850 124.115 121.223 0.070 0.000 2.295 233 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 233 L C 0.772 177.686 176.870 0.072 0.000 1.035 233 L CA -0.469 54.423 54.840 0.087 0.000 0.806 233 L CB 1.555 43.698 42.059 0.140 0.000 1.214 233 L HN 0.757 nan 8.230 nan 0.000 0.426 234 S N 2.178 117.913 115.700 0.058 0.000 2.625 234 S HA 0.264 4.734 4.470 -0.000 0.000 0.262 234 S C 1.039 175.666 174.600 0.045 0.000 1.223 234 S CA -0.654 57.570 58.200 0.040 0.000 0.993 234 S CB 0.569 63.789 63.200 0.032 0.000 1.051 234 S HN 0.421 nan 8.310 nan 0.000 0.562 235 L N 0.983 122.225 121.223 0.032 0.000 2.131 235 L HA 0.082 4.421 4.340 -0.000 0.000 0.210 235 L C 3.013 179.907 176.870 0.041 0.000 1.092 235 L CA 2.260 57.119 54.840 0.033 0.000 0.759 235 L CB -1.829 40.242 42.059 0.020 0.000 0.903 235 L HN 0.959 nan 8.230 nan 0.000 0.435 236 E N 0.343 120.567 120.200 0.039 0.000 2.520 236 E HA 0.292 4.642 4.350 -0.000 0.000 0.201 236 E C 1.066 177.698 176.600 0.054 0.000 1.122 236 E CA 1.137 57.561 56.400 0.040 0.000 0.896 236 E CB -1.154 28.563 29.700 0.029 0.000 0.891 236 E HN 0.549 nan 8.360 nan 0.000 0.533 240 T N -0.083 114.485 114.554 0.024 0.000 2.971 240 T HA 0.470 4.820 4.350 -0.000 0.000 0.252 240 T C 0.491 175.173 174.700 -0.030 0.000 1.022 240 T CA 0.703 62.803 62.100 -0.000 0.000 0.980 240 T CB 0.079 68.945 68.868 -0.004 0.000 1.044 240 T HN 0.256 nan 8.240 nan 0.000 0.501 241 V N 2.648 122.533 119.914 -0.047 0.000 2.481 241 V HA 0.499 4.619 4.120 -0.000 0.000 0.286 241 V C 0.192 176.184 176.094 -0.171 0.000 1.042 241 V CA -0.595 61.597 62.300 -0.179 0.000 0.928 241 V CB 1.445 33.071 31.823 -0.328 0.000 0.986 241 V HN 0.303 nan 8.190 nan 0.000 0.462 242 T N 4.594 119.009 114.554 -0.231 0.000 2.888 242 T HA 0.673 5.023 4.350 -0.000 0.000 0.284 242 T C -0.757 173.789 174.700 -0.256 0.000 1.017 242 T CA -0.139 61.913 62.100 -0.080 0.000 1.022 242 T CB 1.042 69.894 68.868 -0.027 0.000 1.013 242 T HN 0.287 nan 8.240 nan 0.000 0.465 243 F N 1.996 121.955 119.950 0.016 0.000 2.443 243 F HA 0.304 4.831 4.527 -0.000 0.000 0.335 243 F C 0.979 176.787 175.800 0.013 0.000 1.104 243 F CA -1.423 56.588 58.000 0.017 0.000 1.013 243 F CB 0.910 39.919 39.000 0.016 0.000 1.136 243 F HN 0.568 nan 8.300 nan 0.000 0.470 244 E N 1.910 122.194 120.200 0.140 0.000 2.585 244 E HA -0.028 4.322 4.350 -0.000 0.000 0.252 244 E C 0.732 177.386 176.600 0.090 0.000 0.981 244 E CA -0.240 56.212 56.400 0.086 0.000 0.943 244 E CB 0.785 30.522 29.700 0.061 0.000 0.923 244 E HN 0.644 nan 8.360 nan 0.000 0.486 245 R N 4.134 124.670 120.500 0.059 0.000 2.066 245 R HA 0.081 4.421 4.340 -0.000 0.000 0.224 245 R C 0.290 176.597 176.300 0.012 0.000 1.122 245 R CA 1.102 57.222 56.100 0.034 0.000 0.974 245 R CB 0.121 30.443 30.300 0.037 0.000 0.871 245 R HN 0.689 nan 8.270 nan 0.000 0.435 246 L N 1.274 122.514 121.223 0.028 0.000 2.337 246 L HA 0.455 4.795 4.340 -0.000 0.000 0.269 246 L C 0.031 176.916 176.870 0.026 0.000 1.018 246 L CA -0.657 54.200 54.840 0.029 0.000 0.876 246 L CB 1.968 44.063 42.059 0.060 0.000 1.236 246 L HN 0.364 nan 8.230 nan 0.000 0.436 247 G N 0.518 109.332 108.800 0.024 0.000 3.284 247 G HA2 0.059 4.019 3.960 -0.000 0.000 0.251 247 G HA3 0.059 4.019 3.960 -0.000 0.000 0.251 247 G C 1.217 176.124 174.900 0.011 0.000 0.913 247 G CA 0.344 45.458 45.100 0.022 0.000 1.947 247 G HN 0.689 nan 8.290 nan 0.000 0.635 248 T N -1.195 113.364 114.554 0.008 0.000 2.777 248 T HA -0.072 4.278 4.350 -0.000 0.000 0.266 248 T C 1.178 175.872 174.700 -0.010 0.000 1.040 248 T CA 1.334 63.433 62.100 -0.003 0.000 1.141 248 T CB 0.005 68.875 68.868 0.003 0.000 0.868 248 T HN 0.464 nan 8.240 nan 0.000 0.444 249 E N 1.375 121.570 120.200 -0.008 0.000 3.601 249 E HA 0.651 5.001 4.350 -0.000 0.000 0.273 249 E C -0.791 175.800 176.600 -0.015 0.000 1.368 249 E CA -1.052 55.341 56.400 -0.012 0.000 1.286 249 E CB 0.079 29.771 29.700 -0.012 0.000 1.383 249 E HN 0.257 nan 8.360 nan 0.000 0.746 250 L N -0.286 120.927 121.223 -0.016 0.000 2.555 250 L HA 0.351 4.691 4.340 -0.000 0.000 0.264 250 L C -1.444 175.414 176.870 -0.021 0.000 0.972 250 L CA -0.442 54.384 54.840 -0.024 0.000 0.876 250 L CB 1.195 43.266 42.059 0.019 0.000 1.216 250 L HN 0.433 nan 8.230 nan 0.000 0.415 251 K N 3.892 124.265 120.400 -0.044 0.000 2.355 251 K HA 0.400 4.719 4.320 -0.000 0.000 0.270 251 K C -0.595 176.026 176.600 0.036 0.000 1.003 251 K CA 0.021 56.306 56.287 -0.003 0.000 0.957 251 K CB 0.733 33.255 32.500 0.037 0.000 0.939 251 K HN 0.476 nan 8.250 nan 0.000 0.482 252 K N 1.552 121.967 120.400 0.025 0.000 2.444 252 K HA 0.327 4.646 4.320 -0.000 0.000 0.252 252 K C -1.246 175.342 176.600 -0.021 0.000 0.993 252 K CA -0.989 55.323 56.287 0.041 0.000 0.847 252 K CB 2.227 34.745 32.500 0.031 0.000 1.340 252 K HN 0.448 nan 8.250 nan 0.000 0.446 253 Q N 1.272 121.074 119.800 0.004 0.000 2.295 253 Q HA 0.257 4.597 4.340 -0.000 0.000 0.268 253 Q C -1.750 174.246 176.000 -0.008 0.000 1.010 253 Q CA -0.709 55.062 55.803 -0.053 0.000 0.856 253 Q CB 2.124 30.814 28.738 -0.080 0.000 1.349 253 Q HN 0.486 nan 8.270 nan 0.000 0.412 254 R N 3.973 124.459 120.500 -0.022 0.000 2.254 254 R HA 0.517 4.857 4.340 -0.000 0.000 0.318 254 R C -1.399 174.899 176.300 -0.005 0.000 1.031 254 R CA -0.269 55.826 56.100 -0.007 0.000 0.905 254 R CB 0.652 30.946 30.300 -0.010 0.000 1.050 254 R HN 0.684 nan 8.270 nan 0.000 0.456 255 L N 6.769 127.993 121.223 0.002 0.000 2.349 255 L HA 0.279 4.619 4.340 -0.000 0.000 0.278 255 L C -0.427 176.447 176.870 0.007 0.000 0.996 255 L CA -0.971 53.872 54.840 0.004 0.000 0.825 255 L CB 1.471 43.532 42.059 0.004 0.000 1.243 255 L HN 0.825 nan 8.230 nan 0.000 0.412 256 L N 6.016 127.247 121.223 0.013 0.000 3.678 256 L HA -0.251 4.089 4.340 -0.000 0.000 0.425 256 L C 0.810 177.696 176.870 0.026 0.000 1.240 256 L CA 1.554 56.408 54.840 0.023 0.000 0.876 256 L CB -1.031 41.047 42.059 0.033 0.000 1.766 256 L HN 1.067 nan 8.230 nan 0.000 0.917 257 G N -2.712 106.100 108.800 0.019 0.000 2.299 257 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 257 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 257 G C 0.251 175.162 174.900 0.018 0.000 1.027 257 G CA -0.001 45.112 45.100 0.021 0.000 0.619 257 G HN 0.962 nan 8.290 nan 0.000 0.513 258 V N 2.193 122.115 119.914 0.014 0.000 2.439 258 V HA 0.497 4.617 4.120 -0.000 0.000 0.282 258 V C -0.203 175.895 176.094 0.008 0.000 1.039 258 V CA -0.930 61.375 62.300 0.009 0.000 0.913 258 V CB 1.669 33.488 31.823 -0.006 0.000 0.983 258 V HN 0.248 nan 8.190 nan 0.000 0.460 259 D N 3.991 124.401 120.400 0.018 0.000 2.351 259 D HA 0.454 5.093 4.640 -0.000 0.000 0.251 259 D C -0.530 175.789 176.300 0.032 0.000 1.137 259 D CA -0.016 53.998 54.000 0.025 0.000 0.879 259 D CB 1.476 42.295 40.800 0.033 0.000 1.181 259 D HN 0.139 nan 8.370 nan 0.000 0.448 260 L N 1.722 122.965 121.223 0.034 0.000 2.341 260 L HA 0.246 4.586 4.340 -0.000 0.000 0.278 260 L C 0.281 177.195 176.870 0.072 0.000 1.005 260 L CA -0.621 54.235 54.840 0.028 0.000 0.818 260 L CB 1.822 43.888 42.059 0.012 0.000 1.259 260 L HN 0.171 nan 8.230 nan 0.000 0.418 261 S N 2.753 118.490 115.700 0.061 0.000 2.549 261 S HA 0.284 4.753 4.470 -0.000 0.000 0.286 261 S C -0.477 174.199 174.600 0.126 0.000 1.314 261 S CA 0.069 58.335 58.200 0.110 0.000 1.062 261 S CB -0.042 63.283 63.200 0.208 0.000 0.865 261 S HN 0.353 nan 8.310 nan 0.000 0.498 262 F N 3.408 123.303 119.950 -0.091 0.000 2.458 262 F HA 0.588 5.115 4.527 -0.000 0.000 0.336 262 F C -1.105 174.559 175.800 -0.226 0.000 1.114 262 F CA -0.745 57.210 58.000 -0.075 0.000 0.987 262 F CB 0.829 39.789 39.000 -0.067 0.000 1.130 262 F HN 0.484 nan 8.300 nan 0.000 0.458 263 Y N 3.111 123.002 120.300 -0.682 0.000 2.442 263 Y HA 0.385 4.935 4.550 -0.000 0.000 0.344 263 Y C -0.720 174.815 175.900 -0.608 0.000 0.976 263 Y CA -0.966 56.883 58.100 -0.418 0.000 1.040 263 Y CB 2.052 40.377 38.460 -0.225 0.000 1.228 263 Y HN 0.487 nan 8.280 nan 0.000 0.451 264 E N 2.928 123.062 120.200 -0.110 0.000 2.186 264 E HA 0.495 4.845 4.350 -0.000 0.000 0.255 264 E C -1.491 175.199 176.600 0.150 0.000 0.881 264 E CA -0.502 55.881 56.400 -0.028 0.000 0.752 264 E CB 0.930 30.674 29.700 0.073 0.000 1.176 264 E HN 0.432 nan 8.360 nan 0.000 0.421 265 I N 6.010 126.644 120.570 0.106 0.000 2.460 265 I HA 0.369 4.539 4.170 -0.000 0.000 0.298 265 I C -2.298 173.901 176.117 0.136 0.000 0.989 265 I CA -2.341 59.035 61.300 0.128 0.000 1.173 265 I CB 1.684 39.702 38.000 0.031 0.000 1.338 265 I HN 0.329 nan 8.210 nan 0.000 0.456 266 P HA 0.387 nan 4.420 nan 0.000 0.303 266 P C -0.814 176.478 177.300 -0.013 0.000 1.350 266 P CA -0.552 62.583 63.100 0.058 0.000 0.880 266 P CB 1.447 33.110 31.700 -0.062 0.000 1.018 267 I N 2.226 122.800 120.570 0.007 0.000 2.505 267 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 267 I C 1.074 177.176 176.117 -0.024 0.000 1.104 267 I CA 0.872 62.166 61.300 -0.010 0.000 1.387 267 I CB -0.031 37.969 38.000 0.001 0.000 1.404 267 I HN 0.265 nan 8.210 nan 0.000 0.528 268 S N 7.810 123.486 115.700 -0.040 0.000 2.519 268 S HA 0.650 5.120 4.470 -0.000 0.000 0.309 268 S C -2.525 172.054 174.600 -0.034 0.000 1.100 268 S CA -1.504 56.668 58.200 -0.046 0.000 1.059 268 S CB 0.914 64.070 63.200 -0.074 0.000 1.008 268 S HN 0.242 nan 8.310 nan 0.000 0.478 269 P HA 0.361 nan 4.420 nan 0.000 0.268 269 P C 0.902 178.189 177.300 -0.022 0.000 1.204 269 P CA 0.762 63.850 63.100 -0.020 0.000 0.768 269 P CB 0.635 32.327 31.700 -0.015 0.000 0.842 270 G N 1.716 110.505 108.800 -0.019 0.000 2.259 270 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 270 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 270 G C 0.086 174.974 174.900 -0.019 0.000 1.001 270 G CA 0.100 45.189 45.100 -0.018 0.000 0.627 270 G HN 0.794 nan 8.290 nan 0.000 0.501 271 R N 0.187 120.672 120.500 -0.023 0.000 2.912 271 R HA 0.825 5.165 4.340 -0.000 0.000 0.262 271 R C -0.658 175.628 176.300 -0.022 0.000 1.057 271 R CA -1.121 54.965 56.100 -0.023 0.000 0.981 271 R CB 0.654 30.937 30.300 -0.029 0.000 1.201 271 R HN 0.136 nan 8.270 nan 0.000 0.484 272 K N 0.584 120.972 120.400 -0.020 0.000 2.285 272 K HA 0.202 4.522 4.320 -0.000 0.000 0.286 272 K C 0.028 176.614 176.600 -0.024 0.000 1.072 272 K CA -0.184 56.091 56.287 -0.020 0.000 0.913 272 K CB 1.277 33.768 32.500 -0.015 0.000 1.067 272 K HN 0.628 nan 8.250 nan 0.000 0.479 273 T N 0.530 115.067 114.554 -0.028 0.000 2.746 273 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 273 T C 2.096 176.773 174.700 -0.039 0.000 1.039 273 T CA 1.954 64.034 62.100 -0.033 0.000 1.142 273 T CB -0.146 68.703 68.868 -0.032 0.000 0.866 273 T HN 0.743 nan 8.240 nan 0.000 0.444 274 S N 2.148 117.826 115.700 -0.037 0.000 2.387 274 S HA -0.214 4.255 4.470 -0.000 0.000 0.230 274 S C 1.823 176.402 174.600 -0.035 0.000 1.035 274 S CA 1.408 59.583 58.200 -0.041 0.000 1.014 274 S CB -0.516 62.665 63.200 -0.031 0.000 0.836 274 S HN 0.614 nan 8.310 nan 0.000 0.466 275 E N 0.156 120.347 120.200 -0.015 0.000 2.358 275 E HA 0.149 4.499 4.350 -0.000 0.000 0.195 275 E C 1.706 178.305 176.600 -0.003 0.000 1.010 275 E CA 0.409 56.814 56.400 0.008 0.000 0.856 275 E CB -0.133 29.579 29.700 0.020 0.000 0.795 275 E HN 0.534 nan 8.360 nan 0.000 0.504 276 I N 0.642 121.196 120.570 -0.026 0.000 2.716 276 I HA -0.105 4.065 4.170 -0.000 0.000 0.259 276 I C 1.628 177.709 176.117 -0.060 0.000 1.172 276 I CA 0.867 62.147 61.300 -0.034 0.000 1.478 276 I CB 0.149 38.126 38.000 -0.039 0.000 1.104 276 I HN 0.054 nan 8.210 nan 0.000 0.439 277 I N 0.152 120.674 120.570 -0.080 0.000 2.286 277 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 277 I C 2.240 178.274 176.117 -0.138 0.000 1.104 277 I CA 1.102 62.323 61.300 -0.132 0.000 1.397 277 I CB -0.505 37.409 38.000 -0.143 0.000 1.072 277 I HN 0.232 nan 8.210 nan 0.000 0.417 278 E N 0.396 120.545 120.200 -0.085 0.000 2.085 278 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 278 E C 2.283 178.975 176.600 0.154 0.000 0.994 278 E CA 1.657 58.078 56.400 0.034 0.000 0.801 278 E CB -0.161 29.624 29.700 0.141 0.000 0.743 278 E HN 0.294 nan 8.360 nan 0.000 0.453 279 S N 0.040 115.774 115.700 0.057 0.000 2.382 279 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 279 S C 2.041 176.617 174.600 -0.039 0.000 1.027 279 S CA 1.087 59.304 58.200 0.030 0.000 0.991 279 S CB -0.125 63.082 63.200 0.011 0.000 0.823 279 S HN 0.363 nan 8.310 nan 0.000 0.469 280 A N 0.790 123.509 122.820 -0.167 0.000 1.877 280 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 280 A C 2.309 179.656 177.584 -0.394 0.000 1.186 280 A CA 1.879 53.624 52.037 -0.487 0.000 0.620 280 A CB -1.094 17.448 19.000 -0.763 0.000 0.822 280 A HN 0.435 nan 8.150 nan 0.000 0.443 281 V N 0.306 120.112 119.914 -0.181 0.000 2.332 281 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 281 V C 2.427 178.616 176.094 0.158 0.000 1.055 281 V CA 2.117 64.432 62.300 0.024 0.000 1.038 281 V CB -0.754 31.133 31.823 0.106 0.000 0.651 281 V HN 0.579 nan 8.190 nan 0.000 0.450 282 I N 0.306 120.946 120.570 0.117 0.000 2.286 282 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 282 I C 2.339 178.502 176.117 0.077 0.000 1.115 282 I CA 1.994 63.320 61.300 0.043 0.000 1.392 282 I CB -0.473 37.516 38.000 -0.019 0.000 1.065 282 I HN 0.390 nan 8.210 nan 0.000 0.418 283 D N 0.985 121.440 120.400 0.092 0.000 2.087 283 D HA -0.289 4.351 4.640 -0.000 0.000 0.192 283 D C 2.072 178.511 176.300 0.232 0.000 0.993 283 D CA 1.544 55.644 54.000 0.165 0.000 0.828 283 D CB -0.213 40.717 40.800 0.216 0.000 0.968 283 D HN 0.238 nan 8.370 nan 0.000 0.448 284 F N 1.445 121.476 119.950 0.136 0.000 2.063 284 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 284 F C 2.062 177.948 175.800 0.143 0.000 1.109 284 F CA 1.918 60.026 58.000 0.181 0.000 1.212 284 F CB -0.267 38.816 39.000 0.139 0.000 0.973 284 F HN -0.076 nan 8.300 nan 0.000 0.480 285 K N -0.298 120.091 120.400 -0.018 0.000 2.097 285 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 285 K C 1.970 178.523 176.600 -0.077 0.000 1.049 285 K CA 1.448 57.648 56.287 -0.145 0.000 0.933 285 K CB -0.626 31.872 32.500 -0.003 0.000 0.717 285 K HN 0.271 nan 8.250 nan 0.000 0.442 286 L N 2.074 123.300 121.223 0.004 0.000 1.994 286 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 286 L C 1.995 178.915 176.870 0.083 0.000 1.071 286 L CA 1.817 56.697 54.840 0.067 0.000 0.745 286 L CB -0.366 41.772 42.059 0.132 0.000 0.892 286 L HN 0.025 nan 8.230 nan 0.000 0.431 287 K N -1.635 118.797 120.400 0.054 0.000 2.063 287 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 287 K C 2.228 178.795 176.600 -0.054 0.000 1.048 287 K CA 1.353 57.649 56.287 0.015 0.000 0.928 287 K CB -0.404 32.115 32.500 0.031 0.000 0.713 287 K HN 0.443 nan 8.250 nan 0.000 0.442 288 H N 0.693 119.614 119.070 -0.248 0.000 2.421 288 H HA -0.060 4.496 4.556 -0.000 0.000 0.298 288 H C 1.753 176.996 175.328 -0.143 0.000 1.087 288 H CA 1.813 57.695 56.048 -0.276 0.000 1.330 288 H CB 0.210 29.657 29.762 -0.526 0.000 1.388 288 H HN 0.189 nan 8.280 nan 0.000 0.526 289 S N -1.049 114.668 115.700 0.027 0.000 2.562 289 S HA 0.139 4.609 4.470 -0.000 0.000 0.221 289 S C 1.478 176.077 174.600 -0.002 0.000 0.975 289 S CA 0.671 58.890 58.200 0.032 0.000 0.918 289 S CB 0.060 63.288 63.200 0.046 0.000 0.772 289 S HN 0.693 nan 8.310 nan 0.000 0.531 290 G N -0.105 108.689 108.800 -0.011 0.000 2.145 290 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.176 290 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.176 290 G C -0.490 174.460 174.900 0.083 0.000 1.013 290 G CA -0.033 45.069 45.100 0.002 0.000 0.689 290 G HN 0.691 nan 8.290 nan 0.000 0.506 291 Y N 0.489 120.772 120.300 -0.028 0.000 2.373 291 Y HA 0.688 5.237 4.550 -0.000 0.000 0.336 291 Y C -0.677 175.225 175.900 0.005 0.000 0.979 291 Y CA -1.628 56.466 58.100 -0.009 0.000 1.080 291 Y CB 1.809 40.265 38.460 -0.006 0.000 1.190 291 Y HN 0.124 nan 8.280 nan 0.000 0.446 292 N N 3.063 121.342 118.700 -0.703 0.000 2.442 292 N HA 0.294 5.034 4.740 -0.000 0.000 0.274 292 N C 0.008 175.122 175.510 -0.660 0.000 1.002 292 N CA -0.133 52.644 53.050 -0.455 0.000 0.910 292 N CB 1.661 40.010 38.487 -0.231 0.000 1.244 292 N HN 0.640 nan 8.380 nan 0.000 0.492 293 S N 1.857 117.350 115.700 -0.345 0.000 2.351 293 S HA -0.201 4.269 4.470 -0.000 0.000 0.220 293 S C 1.941 176.512 174.600 -0.048 0.000 1.035 293 S CA 1.587 59.717 58.200 -0.117 0.000 1.031 293 S CB -0.398 62.851 63.200 0.083 0.000 0.928 293 S HN 0.764 nan 8.310 nan 0.000 0.433 294 A N 1.787 124.591 122.820 -0.025 0.000 1.869 294 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 294 A C 2.163 179.793 177.584 0.076 0.000 1.203 294 A CA 1.773 53.836 52.037 0.044 0.000 0.638 294 A CB -1.131 17.883 19.000 0.023 0.000 0.831 294 A HN 0.460 nan 8.150 nan 0.000 0.450 295 L N -0.759 120.451 121.223 -0.022 0.000 1.990 295 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 295 L C 2.525 179.381 176.870 -0.022 0.000 1.072 295 L CA 1.946 56.766 54.840 -0.033 0.000 0.755 295 L CB -0.822 41.184 42.059 -0.088 0.000 0.889 295 L HN 0.440 nan 8.230 nan 0.000 0.432 296 D N -0.278 120.077 120.400 -0.075 0.000 2.149 296 D HA -0.259 4.381 4.640 -0.000 0.000 0.198 296 D C 1.962 178.311 176.300 0.081 0.000 0.990 296 D CA 1.143 55.135 54.000 -0.014 0.000 0.839 296 D CB -0.061 40.721 40.800 -0.029 0.000 0.948 296 D HN 0.234 nan 8.370 nan 0.000 0.460 297 F N 0.801 120.735 119.950 -0.026 0.000 2.102 297 F HA -0.059 4.468 4.527 -0.000 0.000 0.298 297 F C 2.161 177.959 175.800 -0.004 0.000 1.105 297 F CA 1.217 59.217 58.000 -0.000 0.000 1.239 297 F CB -0.430 38.572 39.000 0.003 0.000 0.991 297 F HN -0.040 nan 8.300 nan 0.000 0.474 298 I N 0.218 120.770 120.570 -0.030 0.000 2.226 298 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 298 I C 2.307 178.339 176.117 -0.141 0.000 1.100 298 I CA 1.683 62.909 61.300 -0.124 0.000 1.374 298 I CB -0.609 37.389 38.000 -0.004 0.000 1.057 298 I HN 0.204 nan 8.210 nan 0.000 0.413 299 E N 0.523 120.674 120.200 -0.082 0.000 2.153 299 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 299 E C 1.794 178.340 176.600 -0.090 0.000 0.988 299 E CA 1.288 57.648 56.400 -0.067 0.000 0.811 299 E CB -0.145 29.534 29.700 -0.034 0.000 0.746 299 E HN 0.420 nan 8.360 nan 0.000 0.466 300 N N 0.641 119.265 118.700 -0.128 0.000 2.188 300 N HA -0.174 4.566 4.740 -0.000 0.000 0.184 300 N C 1.757 177.153 175.510 -0.190 0.000 1.018 300 N CA 1.174 54.142 53.050 -0.137 0.000 0.858 300 N CB 0.149 38.555 38.487 -0.136 0.000 0.989 300 N HN 0.111 nan 8.380 nan 0.000 0.426 301 Q N 0.076 119.697 119.800 -0.299 0.000 2.030 301 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 301 Q C 1.886 177.800 176.000 -0.143 0.000 0.986 301 Q CA 1.423 57.070 55.803 -0.259 0.000 0.843 301 Q CB -0.071 28.480 28.738 -0.310 0.000 0.904 301 Q HN 0.427 nan 8.270 nan 0.000 0.420 302 K N 0.301 120.630 120.400 -0.118 0.000 2.032 302 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 302 K C 2.151 178.716 176.600 -0.060 0.000 1.048 302 K CA 1.168 57.410 56.287 -0.074 0.000 0.927 302 K CB -0.273 32.191 32.500 -0.060 0.000 0.712 302 K HN 0.145 nan 8.250 nan 0.000 0.441 303 A N 1.655 124.439 122.820 -0.060 0.000 1.917 303 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 303 A C 2.127 179.687 177.584 -0.041 0.000 1.182 303 A CA 1.544 53.555 52.037 -0.043 0.000 0.633 303 A CB -0.690 18.286 19.000 -0.039 0.000 0.819 303 A HN 0.222 nan 8.150 nan 0.000 0.448 304 I N -0.398 120.140 120.570 -0.054 0.000 2.353 304 I HA -0.102 4.068 4.170 -0.000 0.000 0.248 304 I C 0.216 176.310 176.117 -0.038 0.000 1.119 304 I CA 0.354 61.627 61.300 -0.045 0.000 1.417 304 I CB -0.269 37.697 38.000 -0.056 0.000 1.078 304 I HN 0.161 nan 8.210 nan 0.000 0.421 305 L N 2.734 123.931 121.223 -0.045 0.000 2.485 305 L HA 0.256 4.596 4.340 -0.000 0.000 0.279 305 L C 0.266 177.120 176.870 -0.027 0.000 1.124 305 L CA 0.115 54.934 54.840 -0.035 0.000 0.888 305 L CB -0.239 41.797 42.059 -0.040 0.000 1.217 305 L HN 0.133 nan 8.230 nan 0.000 0.464 306 K N 2.060 122.447 120.400 -0.021 0.000 2.690 306 K HA 0.639 4.959 4.320 -0.000 0.000 0.305 306 K C -0.142 176.450 176.600 -0.013 0.000 1.200 306 K CA -0.145 56.132 56.287 -0.017 0.000 1.071 306 K CB 0.356 32.846 32.500 -0.016 0.000 1.366 306 K HN 0.595 nan 8.250 nan 0.000 0.513 307 R N 0.000 120.493 120.500 -0.011 0.000 2.786 307 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 307 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 307 R CB 0.000 30.295 30.300 -0.008 0.000 0.687 307 R HN 0.000 nan 8.270 nan 0.000 0.535