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 1e5d_1_A DATA FIRST_RESID 2 DATA SEQUENCE QATKIIDGFH LVGAIDWNSR DFHGYTLSPM GTTYNAYLVE DEKTTLFDTV DATA SEQUENCE KAEYKGELLC GIASVIDPKK IDYLVIQHLE LDHAGALPAL IEACQPEKIF DATA SEQUENCE TSSLGQKAME SHFHYKDWPV QVVKHGETLS LGKRTVTFYE TRMLHWPDSM DATA SEQUENCE VSWFADEKVL ISNDIFGQNI AASERFSDQI PVHTLERAMR EYYANIVNPY DATA SEQUENCE APQTLKAIET LVGAGVAPEF ICPDHGVIFR GADQCTFAVQ KYVEYAEQKP DATA SEQUENCE TNKVVIFYDS MWHSTEKMAR VLAESFRDEG CTVKLMWCKA CHHSQIMSEI DATA SEQUENCE SDAGAVIVGS PTHNNGILPY VAGTLQYIKG LRPQNKIGGA FGSFGWSGES DATA SEQUENCE TKVLAEWLTG MGFDMPATPV KVKNVPTHAD YEQLKTMAQT IARALKAKLA DATA SEQUENCE A 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 2 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 2 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 3 A N 0.618 123.439 122.820 0.002 0.000 2.371 3 A HA 0.641 4.961 4.320 -0.001 0.000 0.257 3 A C -0.183 177.451 177.584 0.082 0.000 1.089 3 A CA 0.457 52.508 52.037 0.025 0.000 0.794 3 A CB 0.788 19.785 19.000 -0.005 0.000 1.029 3 A HN 0.216 nan 8.150 nan 0.000 0.488 4 T N 2.807 117.426 114.554 0.108 0.000 2.792 4 T HA 0.301 4.650 4.350 -0.001 0.000 0.280 4 T C -0.189 174.621 174.700 0.182 0.000 0.990 4 T CA -0.601 61.578 62.100 0.131 0.000 0.960 4 T CB 0.975 69.879 68.868 0.061 0.000 0.939 4 T HN 0.572 nan 8.240 nan 0.000 0.439 5 K N 3.877 124.374 120.400 0.161 0.000 2.349 5 K HA 0.310 4.630 4.320 -0.001 0.000 0.288 5 K C 0.508 177.122 176.600 0.024 0.000 1.058 5 K CA -0.102 56.183 56.287 -0.003 0.000 0.953 5 K CB 0.562 33.050 32.500 -0.020 0.000 0.997 5 K HN 0.565 nan 8.250 nan 0.000 0.477 6 I N 4.464 124.986 120.570 -0.081 0.000 2.368 6 I HA -0.010 4.160 4.170 -0.001 0.000 0.238 6 I C 1.100 176.984 176.117 -0.389 0.000 1.076 6 I CA 0.624 61.840 61.300 -0.141 0.000 1.397 6 I CB 0.118 37.982 38.000 -0.227 0.000 1.141 6 I HN 0.558 nan 8.210 nan 0.000 0.430 7 I N -3.231 117.078 120.570 -0.436 0.000 3.145 7 I HA 0.419 4.588 4.170 -0.001 0.000 0.313 7 I C -1.167 174.836 176.117 -0.191 0.000 1.122 7 I CA -1.101 59.994 61.300 -0.342 0.000 0.987 7 I CB 1.507 39.217 38.000 -0.483 0.000 1.236 7 I HN -0.139 nan 8.210 nan 0.000 0.453 8 D N 2.794 123.126 120.400 -0.113 0.000 2.520 8 D HA 0.174 4.813 4.640 -0.001 0.000 0.243 8 D C 1.216 177.526 176.300 0.016 0.000 1.160 8 D CA 1.908 55.877 54.000 -0.053 0.000 0.877 8 D CB 0.807 41.592 40.800 -0.025 0.000 1.150 8 D HN 1.078 nan 8.370 nan 0.000 0.494 9 G N 2.023 110.805 108.800 -0.030 0.000 2.184 9 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.264 9 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.264 9 G C 0.049 174.863 174.900 -0.143 0.000 0.975 9 G CA -0.224 44.866 45.100 -0.017 0.000 0.642 9 G HN 0.422 nan 8.290 nan 0.000 0.536 10 F N 2.121 121.853 119.950 -0.364 0.000 2.427 10 F HA 0.598 5.125 4.527 -0.001 0.000 0.348 10 F C 0.538 176.090 175.800 -0.415 0.000 1.125 10 F CA -0.860 56.959 58.000 -0.302 0.000 0.989 10 F CB 1.316 40.093 39.000 -0.372 0.000 1.165 10 F HN 0.104 nan 8.300 nan 0.000 0.442 11 H N 3.918 123.067 119.070 0.130 0.000 2.637 11 H HA 0.318 4.873 4.556 -0.001 0.000 0.363 11 H C -0.935 174.461 175.328 0.113 0.000 1.131 11 H CA -0.968 55.144 56.048 0.106 0.000 1.183 11 H CB 3.117 32.903 29.762 0.040 0.000 1.637 11 H HN 0.404 nan 8.280 nan 0.000 0.531 12 L N 4.537 125.860 121.223 0.166 0.000 2.315 12 L HA 0.250 4.590 4.340 -0.001 0.000 0.283 12 L C -0.352 176.450 176.870 -0.113 0.000 1.089 12 L CA -0.231 54.561 54.840 -0.081 0.000 0.833 12 L CB 0.046 42.063 42.059 -0.071 0.000 1.170 12 L HN 0.457 nan 8.230 nan 0.000 0.442 13 V N 2.611 122.402 119.914 -0.204 0.000 3.074 13 V HA 1.101 5.220 4.120 -0.001 0.000 0.314 13 V C 0.154 176.146 176.094 -0.169 0.000 1.117 13 V CA 0.254 62.474 62.300 -0.132 0.000 1.014 13 V CB 1.283 33.061 31.823 -0.075 0.000 1.057 13 V HN 1.046 nan 8.190 nan 0.000 0.438 14 G N 0.400 109.135 108.800 -0.109 0.000 2.295 14 G HA2 0.608 4.568 3.960 -0.001 0.000 0.155 14 G HA3 0.608 4.568 3.960 -0.001 0.000 0.155 14 G C -0.600 174.240 174.900 -0.099 0.000 1.307 14 G CA 0.108 45.157 45.100 -0.085 0.000 1.140 14 G HN 2.264 nan 8.290 nan 0.000 0.470 15 A N -0.561 122.175 122.820 -0.141 0.000 2.488 15 A HA 0.729 5.049 4.320 -0.001 0.000 0.298 15 A C -0.582 176.806 177.584 -0.327 0.000 1.044 15 A CA -0.541 51.318 52.037 -0.297 0.000 0.693 15 A CB 1.052 19.637 19.000 -0.692 0.000 1.272 15 A HN 1.089 nan 8.150 nan 0.000 0.402 16 I N 2.180 122.545 120.570 -0.342 0.000 2.352 16 I HA 0.182 4.351 4.170 -0.001 0.000 0.290 16 I C -0.471 175.392 176.117 -0.423 0.000 1.036 16 I CA -0.079 60.945 61.300 -0.460 0.000 1.336 16 I CB 1.212 38.836 38.000 -0.626 0.000 1.407 16 I HN 0.612 nan 8.210 nan 0.000 0.497 17 D N 6.746 126.938 120.400 -0.346 0.000 2.540 17 D HA 0.128 4.768 4.640 -0.001 0.000 0.251 17 D C 0.746 177.030 176.300 -0.026 0.000 1.159 17 D CA -0.520 53.450 54.000 -0.049 0.000 0.974 17 D CB 0.334 41.241 40.800 0.178 0.000 0.996 17 D HN 0.397 nan 8.370 nan 0.000 0.512 18 W N 1.699 123.012 121.300 0.021 0.000 2.325 18 W HA -0.151 4.508 4.660 -0.001 0.000 0.299 18 W C 1.675 178.207 176.519 0.022 0.000 1.215 18 W CA 0.429 57.779 57.345 0.007 0.000 1.244 18 W CB -0.244 29.221 29.460 0.009 0.000 1.140 18 W HN 0.315 nan 8.180 nan 0.000 0.523 19 N N -0.165 118.706 118.700 0.285 0.000 2.412 19 N HA -0.021 4.719 4.740 -0.001 0.000 0.184 19 N C 0.369 175.957 175.510 0.131 0.000 1.101 19 N CA 0.487 53.647 53.050 0.184 0.000 0.881 19 N CB -0.244 38.344 38.487 0.169 0.000 0.969 19 N HN -0.148 nan 8.380 nan 0.000 0.459 20 S N 1.048 116.830 115.700 0.138 0.000 2.546 20 S HA 0.072 4.541 4.470 -0.001 0.000 0.290 20 S C 1.130 175.763 174.600 0.055 0.000 1.262 20 S CA 0.048 58.321 58.200 0.122 0.000 1.083 20 S CB 0.480 63.781 63.200 0.169 0.000 0.859 20 S HN 0.138 nan 8.310 nan 0.000 0.495 21 R N 2.709 123.226 120.500 0.027 0.000 2.306 21 R HA 0.158 4.498 4.340 -0.001 0.000 0.183 21 R C -0.182 176.072 176.300 -0.078 0.000 0.937 21 R CA -0.066 56.010 56.100 -0.040 0.000 1.118 21 R CB -0.941 29.328 30.300 -0.051 0.000 1.224 21 R HN 0.640 nan 8.270 nan 0.000 0.597 22 D N 1.818 122.185 120.400 -0.055 0.000 2.348 22 D HA -0.043 4.597 4.640 -0.001 0.000 0.259 22 D C -1.076 175.212 176.300 -0.019 0.000 1.296 22 D CA -0.094 53.866 54.000 -0.065 0.000 0.931 22 D CB -0.235 40.546 40.800 -0.031 0.000 1.067 22 D HN -0.168 nan 8.370 nan 0.000 0.503 23 F N 4.656 124.451 119.950 -0.259 0.000 2.405 23 F HA 0.194 4.720 4.527 -0.001 0.000 0.358 23 F C 0.866 176.493 175.800 -0.288 0.000 1.151 23 F CA -0.195 57.577 58.000 -0.379 0.000 1.161 23 F CB -0.310 38.393 39.000 -0.494 0.000 1.245 23 F HN 0.578 nan 8.300 nan 0.000 0.545 24 H N 3.117 121.979 119.070 -0.347 0.000 2.822 24 H HA -0.238 4.317 4.556 -0.001 0.000 0.295 24 H C 1.564 176.939 175.328 0.078 0.000 1.151 24 H CA 0.387 56.342 56.048 -0.156 0.000 1.151 24 H CB -1.183 28.477 29.762 -0.171 0.000 1.343 24 H HN 1.071 nan 8.280 nan 0.000 0.382 25 G N -0.763 108.127 108.800 0.151 0.000 2.234 25 G HA2 -0.460 3.500 3.960 -0.001 0.000 0.260 25 G HA3 -0.460 3.500 3.960 -0.001 0.000 0.260 25 G C 0.555 175.625 174.900 0.282 0.000 0.987 25 G CA 1.068 46.285 45.100 0.194 0.000 0.625 25 G HN 0.747 nan 8.290 nan 0.000 0.532 26 Y N -1.053 119.385 120.300 0.230 0.000 2.581 26 Y HA 0.641 5.190 4.550 -0.001 0.000 0.271 26 Y C 1.023 177.127 175.900 0.341 0.000 1.100 26 Y CA 0.767 59.059 58.100 0.321 0.000 1.281 26 Y CB 0.191 38.854 38.460 0.339 0.000 1.237 26 Y HN 0.443 nan 8.280 nan 0.000 0.514 27 T N 0.735 115.061 114.554 -0.379 0.000 2.831 27 T HA 0.596 4.945 4.350 -0.001 0.000 0.287 27 T C -1.400 173.081 174.700 -0.365 0.000 1.070 27 T CA -0.833 61.093 62.100 -0.290 0.000 1.010 27 T CB 1.049 69.705 68.868 -0.354 0.000 1.264 27 T HN 0.160 nan 8.240 nan 0.000 0.532 28 L N 2.371 123.338 121.223 -0.426 0.000 2.322 28 L HA 0.589 4.929 4.340 -0.001 0.000 0.279 28 L C 0.173 176.870 176.870 -0.287 0.000 1.036 28 L CA -0.849 53.750 54.840 -0.402 0.000 0.807 28 L CB 1.936 43.699 42.059 -0.494 0.000 1.226 28 L HN 0.795 nan 8.230 nan 0.000 0.433 29 S N 0.496 116.058 115.700 -0.230 0.000 2.080 29 S HA 0.344 4.814 4.470 -0.001 0.000 0.162 29 S C -2.185 172.318 174.600 -0.162 0.000 1.618 29 S CA -1.226 56.821 58.200 -0.256 0.000 1.200 29 S CB 0.862 63.881 63.200 -0.302 0.000 1.135 29 S HN 0.360 nan 8.310 nan 0.000 0.455 30 P HA 0.014 nan 4.420 nan 0.000 0.222 30 P C 0.725 177.987 177.300 -0.064 0.000 1.147 30 P CA 1.061 64.101 63.100 -0.099 0.000 0.790 30 P CB -0.003 31.642 31.700 -0.092 0.000 0.780 31 M N -1.584 117.965 119.600 -0.084 0.000 2.475 31 M HA 0.290 4.769 4.480 -0.001 0.000 0.283 31 M C 0.695 176.946 176.300 -0.082 0.000 1.165 31 M CA 0.018 55.281 55.300 -0.061 0.000 0.976 31 M CB 0.293 32.849 32.600 -0.073 0.000 1.428 31 M HN -0.027 nan 8.290 nan 0.000 0.495 32 G N 0.741 109.490 108.800 -0.084 0.000 2.642 32 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.231 32 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.231 32 G C -0.357 174.427 174.900 -0.194 0.000 1.338 32 G CA -0.152 44.894 45.100 -0.089 0.000 0.883 32 G HN 0.389 nan 8.290 nan 0.000 0.570 33 T N -2.166 112.251 114.554 -0.229 0.000 2.677 33 T HA 0.830 5.179 4.350 -0.001 0.000 0.305 33 T C -0.181 174.283 174.700 -0.393 0.000 1.569 33 T CA 1.227 63.139 62.100 -0.315 0.000 0.984 33 T CB 1.154 69.851 68.868 -0.285 0.000 1.629 33 T HN 2.536 nan 8.240 nan 0.000 0.494 34 T N -0.123 114.177 114.554 -0.424 0.000 2.865 34 T HA 0.766 5.116 4.350 -0.001 0.000 0.294 34 T C -1.915 172.466 174.700 -0.531 0.000 1.119 34 T CA -0.603 61.233 62.100 -0.439 0.000 1.007 34 T CB 1.485 70.168 68.868 -0.307 0.000 1.225 34 T HN 0.513 nan 8.240 nan 0.000 0.515 35 Y N 1.032 121.330 120.300 -0.003 0.000 2.338 35 Y HA 0.514 5.064 4.550 -0.001 0.000 0.328 35 Y C -0.089 175.753 175.900 -0.096 0.000 0.965 35 Y CA -1.161 56.967 58.100 0.046 0.000 1.208 35 Y CB 1.321 39.830 38.460 0.082 0.000 1.132 35 Y HN 0.571 nan 8.280 nan 0.000 0.469 36 N N 2.553 121.236 118.700 -0.028 0.000 2.419 36 N HA 0.725 5.465 4.740 -0.001 0.000 0.277 36 N C -0.791 174.566 175.510 -0.256 0.000 1.006 36 N CA -0.429 52.492 53.050 -0.214 0.000 0.923 36 N CB 1.933 40.322 38.487 -0.164 0.000 1.140 36 N HN 0.678 nan 8.380 nan 0.000 0.488 37 A N 1.934 124.500 122.820 -0.424 0.000 2.413 37 A HA 0.770 5.089 4.320 -0.001 0.000 0.307 37 A C -1.655 175.608 177.584 -0.534 0.000 1.087 37 A CA -0.572 51.297 52.037 -0.280 0.000 0.750 37 A CB 1.033 19.966 19.000 -0.111 0.000 1.296 37 A HN 0.574 nan 8.150 nan 0.000 0.423 38 Y N 0.409 120.809 120.300 0.166 0.000 2.338 38 Y HA 0.503 5.053 4.550 -0.001 0.000 0.333 38 Y C -0.373 175.679 175.900 0.253 0.000 0.968 38 Y CA -0.615 57.595 58.100 0.184 0.000 1.123 38 Y CB 1.965 40.517 38.460 0.153 0.000 1.165 38 Y HN 0.583 nan 8.280 nan 0.000 0.452 39 L N 5.007 126.390 121.223 0.267 0.000 2.260 39 L HA 0.610 4.949 4.340 -0.001 0.000 0.289 39 L C -1.010 175.940 176.870 0.133 0.000 1.057 39 L CA -0.386 54.567 54.840 0.188 0.000 0.811 39 L CB 0.593 42.711 42.059 0.099 0.000 1.184 39 L HN 0.446 nan 8.230 nan 0.000 0.429 40 V N 5.277 125.231 119.914 0.067 0.000 2.334 40 V HA 0.331 4.451 4.120 -0.001 0.000 0.281 40 V C 0.028 176.037 176.094 -0.142 0.000 1.016 40 V CA -0.740 61.418 62.300 -0.237 0.000 0.832 40 V CB 1.230 32.856 31.823 -0.329 0.000 0.999 40 V HN 0.682 nan 8.190 nan 0.000 0.439 41 E N 3.898 124.009 120.200 -0.149 0.000 2.129 41 E HA 0.304 4.654 4.350 -0.001 0.000 0.283 41 E C -0.668 175.874 176.600 -0.097 0.000 1.080 41 E CA 0.019 56.372 56.400 -0.077 0.000 0.867 41 E CB 0.902 30.595 29.700 -0.013 0.000 1.056 41 E HN 0.631 nan 8.360 nan 0.000 0.404 42 D N 1.216 121.578 120.400 -0.063 0.000 2.781 42 D HA 0.088 4.728 4.640 -0.001 0.000 0.295 42 D C 0.731 177.007 176.300 -0.040 0.000 1.143 42 D CA -0.405 53.572 54.000 -0.039 0.000 1.076 42 D CB 1.077 41.874 40.800 -0.005 0.000 1.444 42 D HN 0.150 nan 8.370 nan 0.000 0.567 43 E N 0.187 120.369 120.200 -0.029 0.000 2.031 43 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 43 E C 0.226 176.776 176.600 -0.084 0.000 0.994 43 E CA 1.127 57.501 56.400 -0.043 0.000 0.800 43 E CB -0.248 29.437 29.700 -0.026 0.000 0.752 43 E HN 0.043 nan 8.360 nan 0.000 0.447 44 K N 2.129 122.471 120.400 -0.097 0.000 2.262 44 K HA 0.194 4.513 4.320 -0.001 0.000 0.288 44 K C -0.733 175.776 176.600 -0.152 0.000 1.090 44 K CA 0.008 56.157 56.287 -0.230 0.000 0.918 44 K CB 0.413 32.747 32.500 -0.277 0.000 1.139 44 K HN -0.098 nan 8.250 nan 0.000 0.462 45 T N 2.622 117.081 114.554 -0.158 0.000 2.794 45 T HA 0.279 4.629 4.350 -0.001 0.000 0.296 45 T C -0.047 174.624 174.700 -0.048 0.000 0.949 45 T CA -0.091 61.962 62.100 -0.079 0.000 1.101 45 T CB 0.562 69.385 68.868 -0.074 0.000 0.905 45 T HN 0.361 nan 8.240 nan 0.000 0.516 46 T N 4.319 118.889 114.554 0.026 0.000 2.841 46 T HA 0.489 4.839 4.350 -0.001 0.000 0.283 46 T C -0.827 173.894 174.700 0.034 0.000 1.000 46 T CA -0.685 61.436 62.100 0.035 0.000 0.977 46 T CB 1.200 70.089 68.868 0.035 0.000 0.979 46 T HN 0.333 nan 8.240 nan 0.000 0.446 47 L N 4.080 125.283 121.223 -0.034 0.000 2.287 47 L HA 0.453 4.793 4.340 -0.001 0.000 0.287 47 L C -0.370 176.482 176.870 -0.030 0.000 1.022 47 L CA -0.471 54.390 54.840 0.035 0.000 0.814 47 L CB 0.850 42.910 42.059 0.001 0.000 1.217 47 L HN 0.703 nan 8.230 nan 0.000 0.420 48 F N 1.419 121.477 119.950 0.180 0.000 2.138 48 F HA 0.047 4.574 4.527 -0.001 0.000 0.283 48 F C 1.090 176.975 175.800 0.142 0.000 1.100 48 F CA 0.334 58.469 58.000 0.225 0.000 1.189 48 F CB 0.055 39.252 39.000 0.328 0.000 1.060 48 F HN 0.446 nan 8.300 nan 0.000 0.492 49 D N -0.681 119.879 120.400 0.267 0.000 2.340 49 D HA 0.271 4.911 4.640 -0.001 0.000 0.251 49 D C 0.160 176.370 176.300 -0.150 0.000 1.080 49 D CA -0.045 53.900 54.000 -0.091 0.000 0.971 49 D CB 1.153 41.889 40.800 -0.106 0.000 1.137 49 D HN -0.019 nan 8.370 nan 0.000 0.475 50 T N -0.759 113.623 114.554 -0.287 0.000 2.855 50 T HA 0.616 4.965 4.350 -0.001 0.000 0.275 50 T C -0.106 174.541 174.700 -0.088 0.000 1.022 50 T CA -0.481 61.543 62.100 -0.127 0.000 0.977 50 T CB 1.101 69.918 68.868 -0.086 0.000 1.559 50 T HN 0.331 nan 8.240 nan 0.000 0.600 51 V N -1.443 118.453 119.914 -0.030 0.000 3.156 51 V HA 0.666 4.785 4.120 -0.001 0.000 0.311 51 V C -0.332 175.723 176.094 -0.065 0.000 1.208 51 V CA -1.267 61.033 62.300 -0.001 0.000 1.063 51 V CB 1.300 33.162 31.823 0.064 0.000 1.098 51 V HN 0.672 nan 8.190 nan 0.000 0.452 52 K N 0.213 120.468 120.400 -0.243 0.000 2.527 52 K HA 0.220 4.539 4.320 -0.001 0.000 0.278 52 K C 1.499 178.031 176.600 -0.114 0.000 0.981 52 K CA 0.654 56.784 56.287 -0.261 0.000 1.009 52 K CB 1.104 33.310 32.500 -0.489 0.000 0.895 52 K HN 0.965 nan 8.250 nan 0.000 0.493 53 A N 4.201 126.972 122.820 -0.082 0.000 1.948 53 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 53 A C 1.463 178.994 177.584 -0.088 0.000 1.177 53 A CA 1.782 53.793 52.037 -0.042 0.000 0.636 53 A CB -0.333 18.663 19.000 -0.007 0.000 0.815 53 A HN 0.866 nan 8.150 nan 0.000 0.449 54 E N -1.347 118.732 120.200 -0.201 0.000 2.472 54 E HA -0.144 4.206 4.350 -0.001 0.000 0.200 54 E C 0.214 176.588 176.600 -0.377 0.000 1.046 54 E CA 0.759 56.971 56.400 -0.313 0.000 0.871 54 E CB -0.391 29.040 29.700 -0.450 0.000 0.806 54 E HN 0.811 nan 8.360 nan 0.000 0.533 55 Y N 1.271 121.547 120.300 -0.040 0.000 2.584 55 Y HA 0.173 4.723 4.550 -0.001 0.000 0.254 55 Y C 1.903 177.792 175.900 -0.018 0.000 1.177 55 Y CA -0.693 57.398 58.100 -0.015 0.000 1.216 55 Y CB 0.375 38.831 38.460 -0.006 0.000 1.172 55 Y HN 0.039 nan 8.280 nan 0.000 0.529 56 K N -0.693 119.754 120.400 0.078 0.000 2.074 56 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 56 K C 2.263 178.889 176.600 0.042 0.000 1.048 56 K CA 1.843 58.153 56.287 0.039 0.000 0.926 56 K CB -0.896 31.608 32.500 0.006 0.000 0.713 56 K HN 0.257 nan 8.250 nan 0.000 0.444 57 G N 1.576 110.407 108.800 0.052 0.000 2.459 57 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 57 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 57 G C 1.292 176.227 174.900 0.059 0.000 1.183 57 G CA 0.952 46.080 45.100 0.047 0.000 0.776 57 G HN 0.470 nan 8.290 nan 0.000 0.552 58 E N -0.106 120.157 120.200 0.104 0.000 2.153 58 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 58 E C 2.421 179.043 176.600 0.036 0.000 0.988 58 E CA 0.787 57.235 56.400 0.079 0.000 0.811 58 E CB -0.166 29.595 29.700 0.102 0.000 0.746 58 E HN 0.381 nan 8.360 nan 0.000 0.466 59 L N 0.981 122.228 121.223 0.040 0.000 2.027 59 L HA -0.145 4.194 4.340 -0.001 0.000 0.206 59 L C 2.135 178.998 176.870 -0.011 0.000 1.074 59 L CA 1.519 56.361 54.840 0.004 0.000 0.745 59 L CB -0.397 41.664 42.059 0.005 0.000 0.898 59 L HN 0.060 nan 8.230 nan 0.000 0.433 60 L N -1.545 119.675 121.223 -0.006 0.000 2.083 60 L HA -0.262 4.077 4.340 -0.001 0.000 0.209 60 L C 2.710 179.569 176.870 -0.019 0.000 1.083 60 L CA 1.207 56.035 54.840 -0.019 0.000 0.752 60 L CB -0.697 41.351 42.059 -0.018 0.000 0.899 60 L HN 0.436 nan 8.230 nan 0.000 0.433 61 C N 0.049 119.344 119.300 -0.007 0.000 2.413 61 C HA -0.137 4.322 4.460 -0.001 0.000 0.276 61 C C 2.902 177.880 174.990 -0.020 0.000 1.236 61 C CA 1.125 60.138 59.018 -0.008 0.000 1.735 61 C CB -1.282 26.462 27.740 0.006 0.000 2.031 61 C HN 0.708 nan 8.230 nan 0.000 0.474 62 G N 0.146 108.933 108.800 -0.022 0.000 2.433 62 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.216 62 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.216 62 G C 1.498 176.365 174.900 -0.055 0.000 1.186 62 G CA 1.018 46.097 45.100 -0.034 0.000 0.779 62 G HN 0.538 nan 8.290 nan 0.000 0.543 63 I N 1.614 122.152 120.570 -0.053 0.000 2.113 63 I HA -0.333 3.836 4.170 -0.001 0.000 0.242 63 I C 3.280 179.349 176.117 -0.079 0.000 1.064 63 I CA 1.438 62.698 61.300 -0.066 0.000 1.320 63 I CB -0.370 37.599 38.000 -0.052 0.000 1.028 63 I HN 0.272 nan 8.210 nan 0.000 0.406 64 A N 0.509 123.293 122.820 -0.059 0.000 2.070 64 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 64 A C 2.393 179.939 177.584 -0.064 0.000 1.159 64 A CA 1.902 53.905 52.037 -0.056 0.000 0.656 64 A CB -0.713 18.263 19.000 -0.039 0.000 0.800 64 A HN 0.602 nan 8.150 nan 0.000 0.453 65 S N -0.923 114.735 115.700 -0.070 0.000 2.474 65 S HA -0.046 4.424 4.470 -0.001 0.000 0.235 65 S C 1.471 176.006 174.600 -0.108 0.000 0.997 65 S CA 1.427 59.584 58.200 -0.070 0.000 0.949 65 S CB -0.293 62.872 63.200 -0.057 0.000 0.766 65 S HN 0.265 nan 8.310 nan 0.000 0.517 66 V N 0.231 120.051 119.914 -0.157 0.000 2.922 66 V HA 0.554 4.674 4.120 -0.001 0.000 0.242 66 V C 0.787 176.795 176.094 -0.144 0.000 1.094 66 V CA 0.558 62.721 62.300 -0.228 0.000 1.106 66 V CB -0.005 31.563 31.823 -0.424 0.000 0.799 66 V HN 0.609 nan 8.190 nan 0.000 0.474 67 I N -0.824 119.679 120.570 -0.112 0.000 2.842 67 I HA 0.269 4.439 4.170 -0.001 0.000 0.296 67 I C -1.787 174.290 176.117 -0.067 0.000 1.538 67 I CA -0.631 60.620 61.300 -0.082 0.000 0.994 67 I CB 2.295 40.245 38.000 -0.083 0.000 1.372 67 I HN 0.034 nan 8.210 nan 0.000 0.478 68 D N 6.785 127.152 120.400 -0.056 0.000 2.417 68 D HA 0.134 4.773 4.640 -0.001 0.000 0.250 68 D C -1.858 174.409 176.300 -0.054 0.000 1.166 68 D CA -1.197 52.773 54.000 -0.049 0.000 0.881 68 D CB 1.913 42.687 40.800 -0.043 0.000 1.164 68 D HN 0.226 nan 8.370 nan 0.000 0.467 69 P HA -0.198 nan 4.420 nan 0.000 0.217 69 P C 1.214 178.478 177.300 -0.061 0.000 1.148 69 P CA 1.421 64.487 63.100 -0.056 0.000 0.834 69 P CB 0.056 31.724 31.700 -0.053 0.000 0.783 70 K N 0.352 120.718 120.400 -0.056 0.000 2.504 70 K HA -0.074 4.245 4.320 -0.001 0.000 0.195 70 K C 1.119 177.682 176.600 -0.063 0.000 1.036 70 K CA 1.152 57.404 56.287 -0.058 0.000 0.984 70 K CB -0.272 32.199 32.500 -0.049 0.000 0.788 70 K HN 0.166 nan 8.250 nan 0.000 0.488 71 K N 0.782 121.144 120.400 -0.063 0.000 2.361 71 K HA 0.183 4.502 4.320 -0.001 0.000 0.196 71 K C 0.745 177.295 176.600 -0.084 0.000 1.039 71 K CA 0.034 56.280 56.287 -0.069 0.000 1.001 71 K CB 0.135 32.597 32.500 -0.063 0.000 0.795 71 K HN 0.144 nan 8.250 nan 0.000 0.495 72 I N 2.758 123.280 120.570 -0.080 0.000 2.618 72 I HA -0.117 4.053 4.170 -0.001 0.000 0.284 72 I C 0.912 176.964 176.117 -0.108 0.000 1.146 72 I CA 0.402 61.652 61.300 -0.084 0.000 1.425 72 I CB 0.565 38.525 38.000 -0.067 0.000 1.383 72 I HN 0.121 nan 8.210 nan 0.000 0.562 73 D N 4.631 124.936 120.400 -0.159 0.000 2.394 73 D HA 0.024 4.663 4.640 -0.001 0.000 0.226 73 D C -0.317 175.939 176.300 -0.073 0.000 0.990 73 D CA 0.946 54.811 54.000 -0.226 0.000 0.902 73 D CB 0.512 41.018 40.800 -0.490 0.000 1.038 73 D HN 0.276 nan 8.370 nan 0.000 0.499 74 Y N 0.566 120.861 120.300 -0.008 0.000 2.429 74 Y HA 0.502 5.051 4.550 -0.001 0.000 0.342 74 Y C 0.015 175.884 175.900 -0.051 0.000 1.004 74 Y CA -1.029 57.092 58.100 0.036 0.000 1.075 74 Y CB 1.524 40.075 38.460 0.152 0.000 1.214 74 Y HN -0.275 nan 8.280 nan 0.000 0.455 75 L N 3.590 124.884 121.223 0.118 0.000 2.349 75 L HA 0.583 4.923 4.340 -0.001 0.000 0.278 75 L C -0.969 175.897 176.870 -0.007 0.000 0.996 75 L CA -0.935 53.889 54.840 -0.027 0.000 0.825 75 L CB 1.747 43.734 42.059 -0.119 0.000 1.243 75 L HN 0.258 nan 8.230 nan 0.000 0.412 76 V N 5.077 124.943 119.914 -0.078 0.000 2.328 76 V HA 0.358 4.478 4.120 -0.001 0.000 0.278 76 V C 0.083 176.236 176.094 0.098 0.000 1.021 76 V CA -0.394 61.897 62.300 -0.015 0.000 0.838 76 V CB 1.606 33.351 31.823 -0.130 0.000 0.999 76 V HN 0.416 nan 8.190 nan 0.000 0.447 77 I N 5.548 126.174 120.570 0.094 0.000 2.306 77 I HA 0.339 4.508 4.170 -0.001 0.000 0.288 77 I C 1.046 177.271 176.117 0.180 0.000 1.036 77 I CA 0.094 61.514 61.300 0.200 0.000 1.221 77 I CB 1.259 39.333 38.000 0.123 0.000 1.385 77 I HN 0.691 nan 8.210 nan 0.000 0.472 78 Q N 3.600 123.580 119.800 0.300 0.000 2.408 78 Q HA 0.050 4.390 4.340 -0.001 0.000 0.205 78 Q C -0.185 175.764 176.000 -0.084 0.000 0.919 78 Q CA 0.546 56.426 55.803 0.128 0.000 0.932 78 Q CB 0.466 29.370 28.738 0.277 0.000 1.058 78 Q HN 0.630 nan 8.270 nan 0.000 0.517 79 H N -0.664 118.081 119.070 -0.542 0.000 3.123 79 H HA 0.167 4.723 4.556 -0.001 0.000 0.346 79 H C -0.662 174.476 175.328 -0.318 0.000 1.138 79 H CA -0.756 54.978 56.048 -0.523 0.000 1.273 79 H CB 0.764 30.084 29.762 -0.738 0.000 1.926 79 H HN -0.105 nan 8.280 nan 0.000 0.524 80 L N 2.603 123.715 121.223 -0.184 0.000 2.640 80 L HA 0.197 4.536 4.340 -0.001 0.000 0.230 80 L C 0.735 177.339 176.870 -0.443 0.000 1.123 80 L CA 0.350 55.086 54.840 -0.172 0.000 0.900 80 L CB -0.698 41.341 42.059 -0.032 0.000 1.146 80 L HN 0.744 nan 8.230 nan 0.000 0.484 81 E N 0.517 120.201 120.200 -0.860 0.000 2.481 81 E HA -0.118 4.231 4.350 -0.001 0.000 0.263 81 E C 1.040 177.401 176.600 -0.398 0.000 0.992 81 E CA -0.040 55.843 56.400 -0.861 0.000 0.938 81 E CB 0.713 29.513 29.700 -1.499 0.000 0.933 81 E HN 0.231 nan 8.360 nan 0.000 0.453 82 L N 3.515 124.616 121.223 -0.203 0.000 2.362 82 L HA -0.136 4.204 4.340 -0.001 0.000 0.219 82 L C 1.741 178.559 176.870 -0.086 0.000 1.134 82 L CA 0.742 55.529 54.840 -0.089 0.000 0.807 82 L CB -0.469 41.569 42.059 -0.035 0.000 0.927 82 L HN 0.688 nan 8.230 nan 0.000 0.447 83 D N -1.512 118.806 120.400 -0.137 0.000 2.317 83 D HA -0.240 4.399 4.640 -0.001 0.000 0.211 83 D C 1.752 178.122 176.300 0.117 0.000 0.966 83 D CA 1.047 55.020 54.000 -0.045 0.000 0.876 83 D CB -0.097 40.776 40.800 0.121 0.000 0.927 83 D HN 0.491 nan 8.370 nan 0.000 0.519 84 H N -0.063 119.002 119.070 -0.008 0.000 2.476 84 H HA 0.435 4.991 4.556 -0.001 0.000 0.292 84 H C 1.583 176.928 175.328 0.029 0.000 1.019 84 H CA 1.109 57.183 56.048 0.043 0.000 1.330 84 H CB 0.516 30.287 29.762 0.016 0.000 1.451 84 H HN 0.127 nan 8.280 nan 0.000 0.535 85 A N -0.334 122.598 122.820 0.186 0.000 2.431 85 A HA 0.314 4.634 4.320 -0.001 0.000 0.239 85 A C 2.114 179.854 177.584 0.259 0.000 1.230 85 A CA 0.384 52.553 52.037 0.219 0.000 0.928 85 A CB -0.304 18.873 19.000 0.296 0.000 1.006 85 A HN 0.518 nan 8.150 nan 0.000 0.520 86 G N -0.004 108.897 108.800 0.169 0.000 2.448 86 G HA2 0.074 4.034 3.960 -0.001 0.000 0.219 86 G HA3 0.074 4.034 3.960 -0.001 0.000 0.219 86 G C 1.245 176.229 174.900 0.140 0.000 1.127 86 G CA 1.111 46.326 45.100 0.192 0.000 0.766 86 G HN 0.777 nan 8.290 nan 0.000 0.552 87 A N -0.187 122.659 122.820 0.043 0.000 2.345 87 A HA 0.476 4.796 4.320 -0.001 0.000 0.225 87 A C 1.931 179.461 177.584 -0.091 0.000 1.243 87 A CA 0.175 52.205 52.037 -0.012 0.000 0.875 87 A CB -0.052 18.936 19.000 -0.020 0.000 0.929 87 A HN 0.303 nan 8.150 nan 0.000 0.502 88 L N 1.104 122.241 121.223 -0.143 0.000 1.990 88 L HA -0.058 4.282 4.340 -0.001 0.000 0.213 88 L C -0.843 175.761 176.870 -0.443 0.000 1.072 88 L CA 2.650 57.283 54.840 -0.346 0.000 0.755 88 L CB -1.372 40.396 42.059 -0.485 0.000 0.889 88 L HN 0.145 nan 8.230 nan 0.000 0.432 89 P HA -0.187 nan 4.420 nan 0.000 0.215 89 P C 1.605 178.816 177.300 -0.149 0.000 1.157 89 P CA 2.325 65.309 63.100 -0.193 0.000 0.874 89 P CB -0.286 31.444 31.700 0.050 0.000 0.790 90 A N -1.002 121.761 122.820 -0.094 0.000 1.933 90 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 90 A C 2.268 179.783 177.584 -0.115 0.000 1.175 90 A CA 1.370 53.363 52.037 -0.074 0.000 0.628 90 A CB -1.597 17.379 19.000 -0.041 0.000 0.814 90 A HN 0.128 nan 8.150 nan 0.000 0.444 91 L N -0.987 120.139 121.223 -0.163 0.000 2.109 91 L HA -0.096 4.243 4.340 -0.001 0.000 0.207 91 L C 2.388 179.128 176.870 -0.218 0.000 1.086 91 L CA 0.892 55.630 54.840 -0.170 0.000 0.760 91 L CB -0.370 41.584 42.059 -0.175 0.000 0.910 91 L HN 0.350 nan 8.230 nan 0.000 0.437 92 I N 0.187 120.558 120.570 -0.332 0.000 2.264 92 I HA -0.341 3.828 4.170 -0.001 0.000 0.248 92 I C 2.559 178.538 176.117 -0.230 0.000 1.111 92 I CA 1.586 62.655 61.300 -0.385 0.000 1.382 92 I CB -0.141 37.458 38.000 -0.670 0.000 1.060 92 I HN 0.327 nan 8.210 nan 0.000 0.418 93 E N 1.290 121.387 120.200 -0.171 0.000 2.028 93 E HA -0.222 4.128 4.350 -0.001 0.000 0.191 93 E C 2.161 178.711 176.600 -0.082 0.000 0.988 93 E CA 1.659 58.002 56.400 -0.095 0.000 0.799 93 E CB -0.200 29.465 29.700 -0.059 0.000 0.755 93 E HN 0.409 nan 8.360 nan 0.000 0.447 94 A N -0.375 122.393 122.820 -0.086 0.000 2.016 94 A HA -0.027 4.292 4.320 -0.001 0.000 0.217 94 A C 2.250 179.789 177.584 -0.075 0.000 1.162 94 A CA 1.093 53.089 52.037 -0.069 0.000 0.662 94 A CB -0.375 18.588 19.000 -0.061 0.000 0.812 94 A HN 0.529 nan 8.150 nan 0.000 0.450 95 C N -1.818 117.423 119.300 -0.098 0.000 2.700 95 C HA 0.237 4.697 4.460 -0.001 0.000 0.297 95 C C 0.668 175.600 174.990 -0.096 0.000 1.293 95 C CA 0.056 59.017 59.018 -0.095 0.000 1.756 95 C CB -0.773 26.903 27.740 -0.106 0.000 2.210 95 C HN 0.725 nan 8.230 nan 0.000 0.553 96 Q N 0.244 119.978 119.800 -0.111 0.000 2.453 96 Q HA -0.154 4.186 4.340 -0.001 0.000 0.330 96 Q C -2.386 173.553 176.000 -0.102 0.000 1.417 96 Q CA 0.158 55.900 55.803 -0.102 0.000 0.902 96 Q CB -1.415 27.281 28.738 -0.070 0.000 1.154 96 Q HN 0.519 nan 8.270 nan 0.000 0.395 97 P HA -0.072 nan 4.420 nan 0.000 0.271 97 P C 0.322 177.577 177.300 -0.074 0.000 1.218 97 P CA 0.072 63.112 63.100 -0.101 0.000 0.780 97 P CB 1.028 32.653 31.700 -0.125 0.000 0.901 98 E N 1.966 122.149 120.200 -0.029 0.000 2.107 98 E HA -0.091 4.259 4.350 -0.001 0.000 0.191 98 E C -0.101 176.505 176.600 0.011 0.000 0.982 98 E CA 0.955 57.358 56.400 0.006 0.000 0.809 98 E CB 0.191 29.906 29.700 0.025 0.000 0.756 98 E HN 0.354 nan 8.360 nan 0.000 0.459 99 K N 0.133 120.565 120.400 0.054 0.000 2.523 99 K HA 0.436 4.755 4.320 -0.001 0.000 0.257 99 K C -1.434 174.955 176.600 -0.351 0.000 0.932 99 K CA -0.485 55.669 56.287 -0.221 0.000 0.812 99 K CB 2.171 34.414 32.500 -0.428 0.000 1.326 99 K HN -0.013 nan 8.250 nan 0.000 0.433 100 I N 3.696 123.975 120.570 -0.486 0.000 2.328 100 I HA 0.321 4.491 4.170 -0.001 0.000 0.287 100 I C -0.924 174.874 176.117 -0.531 0.000 1.012 100 I CA -0.609 60.452 61.300 -0.398 0.000 1.195 100 I CB 0.554 38.368 38.000 -0.310 0.000 1.350 100 I HN 0.348 nan 8.210 nan 0.000 0.464 101 F N 4.392 124.220 119.950 -0.202 0.000 2.410 101 F HA 0.540 5.066 4.527 -0.001 0.000 0.349 101 F C 0.657 176.311 175.800 -0.242 0.000 1.117 101 F CA -0.251 57.591 58.000 -0.262 0.000 1.104 101 F CB 1.697 40.474 39.000 -0.371 0.000 1.122 101 F HN 0.296 nan 8.300 nan 0.000 0.483 102 T N 1.168 115.686 114.554 -0.061 0.000 2.843 102 T HA 0.469 4.819 4.350 -0.001 0.000 0.302 102 T C -0.501 174.161 174.700 -0.064 0.000 1.232 102 T CA -0.712 61.355 62.100 -0.055 0.000 1.009 102 T CB 1.123 69.990 68.868 -0.002 0.000 1.254 102 T HN 0.685 nan 8.240 nan 0.000 0.504 103 S N 1.218 116.899 115.700 -0.033 0.000 2.608 103 S HA 0.242 4.712 4.470 -0.001 0.000 0.261 103 S C 1.842 176.457 174.600 0.024 0.000 1.314 103 S CA 0.386 58.583 58.200 -0.006 0.000 0.992 103 S CB 0.845 64.061 63.200 0.027 0.000 0.935 103 S HN 0.994 nan 8.310 nan 0.000 0.564 104 S N 1.216 116.937 115.700 0.035 0.000 2.356 104 S HA -0.090 4.380 4.470 -0.001 0.000 0.223 104 S C 1.807 176.436 174.600 0.048 0.000 1.032 104 S CA 1.186 59.412 58.200 0.043 0.000 1.005 104 S CB -1.015 62.210 63.200 0.043 0.000 0.867 104 S HN 0.673 nan 8.310 nan 0.000 0.449 105 L N 1.100 122.350 121.223 0.046 0.000 2.141 105 L HA 0.072 4.411 4.340 -0.001 0.000 0.209 105 L C 2.962 179.874 176.870 0.071 0.000 1.094 105 L CA 0.975 55.843 54.840 0.048 0.000 0.763 105 L CB -1.072 41.008 42.059 0.035 0.000 0.908 105 L HN 0.555 nan 8.230 nan 0.000 0.437 106 G N 0.196 109.042 108.800 0.076 0.000 2.442 106 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.219 106 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.219 106 G C 1.487 176.453 174.900 0.111 0.000 1.141 106 G CA 1.002 46.159 45.100 0.096 0.000 0.763 106 G HN 0.499 nan 8.290 nan 0.000 0.554 107 Q N 0.277 120.135 119.800 0.097 0.000 2.230 107 Q HA 0.087 4.426 4.340 -0.001 0.000 0.202 107 Q C 2.228 178.328 176.000 0.165 0.000 0.963 107 Q CA 1.623 57.508 55.803 0.136 0.000 0.866 107 Q CB -0.181 28.627 28.738 0.118 0.000 0.931 107 Q HN 0.319 nan 8.270 nan 0.000 0.452 108 K N 0.795 121.262 120.400 0.112 0.000 1.991 108 K HA -0.018 4.301 4.320 -0.001 0.000 0.212 108 K C 2.103 178.767 176.600 0.108 0.000 1.049 108 K CA 1.875 58.215 56.287 0.088 0.000 0.932 108 K CB -0.852 31.678 32.500 0.050 0.000 0.717 108 K HN 0.365 nan 8.250 nan 0.000 0.441 109 A N 0.349 123.243 122.820 0.125 0.000 2.019 109 A HA -0.181 4.138 4.320 -0.001 0.000 0.219 109 A C 2.144 179.879 177.584 0.252 0.000 1.164 109 A CA 1.792 53.941 52.037 0.186 0.000 0.644 109 A CB -0.544 18.579 19.000 0.205 0.000 0.805 109 A HN 0.455 nan 8.150 nan 0.000 0.449 110 M N -0.135 119.613 119.600 0.247 0.000 2.296 110 M HA -0.174 4.305 4.480 -0.001 0.000 0.265 110 M C 1.748 178.287 176.300 0.399 0.000 1.064 110 M CA 1.994 57.511 55.300 0.362 0.000 1.109 110 M CB -0.202 32.583 32.600 0.309 0.000 1.396 110 M HN 0.640 nan 8.290 nan 0.000 0.430 111 E N -0.599 119.771 120.200 0.283 0.000 2.086 111 E HA -0.097 4.252 4.350 -0.001 0.000 0.190 111 E C 1.789 178.282 176.600 -0.177 0.000 0.975 111 E CA 1.426 57.879 56.400 0.088 0.000 0.813 111 E CB -0.329 29.353 29.700 -0.029 0.000 0.768 111 E HN 0.562 nan 8.360 nan 0.000 0.457 112 S N 0.303 115.929 115.700 -0.123 0.000 2.515 112 S HA -0.075 4.394 4.470 -0.001 0.000 0.231 112 S C 1.407 175.689 174.600 -0.530 0.000 0.987 112 S CA 0.694 58.754 58.200 -0.233 0.000 0.936 112 S CB -0.241 62.907 63.200 -0.087 0.000 0.766 112 S HN 0.270 nan 8.310 nan 0.000 0.528 113 H N -0.506 118.274 119.070 -0.483 0.000 2.418 113 H HA 0.380 4.935 4.556 -0.001 0.000 0.300 113 H C 0.829 175.684 175.328 -0.788 0.000 1.041 113 H CA 1.296 56.983 56.048 -0.602 0.000 1.364 113 H CB 0.035 29.409 29.762 -0.647 0.000 1.439 113 H HN 0.459 nan 8.280 nan 0.000 0.540 114 F N -1.119 118.701 119.950 -0.218 0.000 2.712 114 F HA 0.139 4.666 4.527 -0.001 0.000 0.297 114 F C 0.335 176.039 175.800 -0.160 0.000 1.114 114 F CA 0.034 57.970 58.000 -0.106 0.000 1.305 114 F CB 0.389 39.388 39.000 -0.002 0.000 1.086 114 F HN 0.114 nan 8.300 nan 0.000 0.599 115 H N -0.187 118.930 119.070 0.079 0.000 2.713 115 H HA -0.238 4.318 4.556 -0.001 0.000 0.311 115 H C -0.417 174.771 175.328 -0.233 0.000 1.175 115 H CA 0.589 56.573 56.048 -0.107 0.000 1.143 115 H CB -2.710 27.008 29.762 -0.074 0.000 1.434 115 H HN 0.473 nan 8.280 nan 0.000 0.418 116 Y N -0.667 119.394 120.300 -0.397 0.000 2.397 116 Y HA 0.390 4.940 4.550 -0.001 0.000 0.335 116 Y C 1.142 176.757 175.900 -0.475 0.000 1.213 116 Y CA -0.667 56.957 58.100 -0.795 0.000 1.391 116 Y CB 0.816 38.070 38.460 -2.009 0.000 1.293 116 Y HN -0.110 nan 8.280 nan 0.000 0.557 117 K N 0.225 120.444 120.400 -0.302 0.000 2.157 117 K HA 0.128 4.448 4.320 -0.001 0.000 0.207 117 K C -0.508 176.074 176.600 -0.030 0.000 1.030 117 K CA 0.931 57.115 56.287 -0.171 0.000 0.965 117 K CB 0.371 32.827 32.500 -0.073 0.000 0.877 117 K HN 0.842 nan 8.250 nan 0.000 0.460 118 D N 0.235 120.700 120.400 0.109 0.000 2.517 118 D HA 0.098 4.738 4.640 -0.001 0.000 0.301 118 D C -1.185 175.367 176.300 0.420 0.000 1.202 118 D CA -0.250 53.876 54.000 0.210 0.000 0.910 118 D CB 0.332 41.215 40.800 0.139 0.000 1.021 118 D HN 0.098 nan 8.370 nan 0.000 0.499 119 W N 2.062 123.477 121.300 0.192 0.000 2.520 119 W HA 0.321 4.981 4.660 -0.001 0.000 0.323 119 W C -1.844 174.661 176.519 -0.024 0.000 1.062 119 W CA -2.806 54.548 57.345 0.015 0.000 1.215 119 W CB 0.603 29.933 29.460 -0.216 0.000 1.340 119 W HN 0.059 nan 8.180 nan 0.000 0.516 120 P HA 0.039 nan 4.420 nan 0.000 0.226 120 P C -0.061 177.185 177.300 -0.089 0.000 1.783 120 P CA 0.142 63.239 63.100 -0.004 0.000 0.980 120 P CB -0.204 31.458 31.700 -0.063 0.000 1.967 121 V N 1.659 121.565 119.914 -0.013 0.000 2.637 121 V HA 0.108 4.228 4.120 -0.001 0.000 0.296 121 V C 0.677 176.711 176.094 -0.100 0.000 1.046 121 V CA 0.326 62.579 62.300 -0.078 0.000 1.066 121 V CB 0.898 32.730 31.823 0.013 0.000 0.968 121 V HN 0.377 nan 8.190 nan 0.000 0.483 122 Q N 3.331 123.008 119.800 -0.205 0.000 2.275 122 Q HA 0.395 4.735 4.340 -0.001 0.000 0.266 122 Q C -1.401 174.558 176.000 -0.068 0.000 1.002 122 Q CA -0.520 55.189 55.803 -0.156 0.000 0.761 122 Q CB 2.350 30.921 28.738 -0.279 0.000 1.255 122 Q HN 0.596 nan 8.270 nan 0.000 0.446 123 V N 4.298 124.212 119.914 0.000 0.000 2.521 123 V HA 0.145 4.264 4.120 -0.001 0.000 0.286 123 V C 0.495 176.617 176.094 0.046 0.000 1.034 123 V CA -0.163 62.150 62.300 0.021 0.000 1.045 123 V CB 0.849 32.692 31.823 0.033 0.000 0.974 123 V HN 0.541 nan 8.190 nan 0.000 0.480 124 V N 3.020 122.938 119.914 0.006 0.000 2.713 124 V HA 0.677 4.796 4.120 -0.001 0.000 0.307 124 V C -0.261 175.855 176.094 0.037 0.000 1.052 124 V CA -1.070 61.239 62.300 0.015 0.000 0.967 124 V CB 1.518 33.243 31.823 -0.163 0.000 1.019 124 V HN 0.773 nan 8.190 nan 0.000 0.459 125 K N 0.303 120.756 120.400 0.089 0.000 2.221 125 K HA 0.426 4.746 4.320 -0.001 0.000 0.243 125 K C -0.615 176.069 176.600 0.139 0.000 0.968 125 K CA -1.044 55.307 56.287 0.107 0.000 0.846 125 K CB 1.140 33.696 32.500 0.092 0.000 1.141 125 K HN 1.031 nan 8.250 nan 0.000 0.434 126 H N 0.428 119.548 119.070 0.083 0.000 3.107 126 H HA 0.098 4.653 4.556 -0.001 0.000 0.301 126 H C 0.947 176.325 175.328 0.084 0.000 0.981 126 H CA 2.111 58.226 56.048 0.111 0.000 1.443 126 H CB 0.182 30.024 29.762 0.134 0.000 1.479 126 H HN 0.785 nan 8.280 nan 0.000 0.564 127 G N 3.283 111.796 108.800 -0.478 0.000 2.217 127 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.246 127 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.246 127 G C 0.463 175.207 174.900 -0.260 0.000 0.990 127 G CA 0.213 45.053 45.100 -0.434 0.000 0.627 127 G HN 0.816 nan 8.290 nan 0.000 0.522 128 E N 1.608 121.734 120.200 -0.123 0.000 2.415 128 E HA 0.461 4.810 4.350 -0.001 0.000 0.262 128 E C 0.927 177.422 176.600 -0.176 0.000 1.038 128 E CA 0.569 56.935 56.400 -0.058 0.000 0.921 128 E CB 0.353 30.095 29.700 0.070 0.000 0.950 128 E HN 0.482 nan 8.360 nan 0.000 0.438 129 T N 1.505 115.952 114.554 -0.179 0.000 2.950 129 T HA 0.613 4.963 4.350 -0.001 0.000 0.288 129 T C -0.724 173.826 174.700 -0.250 0.000 1.035 129 T CA -1.052 60.869 62.100 -0.297 0.000 1.028 129 T CB 1.385 70.120 68.868 -0.223 0.000 1.109 129 T HN 0.345 nan 8.240 nan 0.000 0.514 130 L N 0.957 121.973 121.223 -0.346 0.000 2.516 130 L HA 0.623 4.962 4.340 -0.001 0.000 0.267 130 L C -0.263 176.492 176.870 -0.193 0.000 0.957 130 L CA -0.359 54.316 54.840 -0.275 0.000 0.860 130 L CB 2.265 44.068 42.059 -0.427 0.000 1.265 130 L HN 0.892 nan 8.230 nan 0.000 0.403 131 S N 3.840 119.495 115.700 -0.076 0.000 2.510 131 S HA 0.396 4.865 4.470 -0.001 0.000 0.279 131 S C 0.575 175.222 174.600 0.078 0.000 1.284 131 S CA -0.263 57.934 58.200 -0.004 0.000 1.059 131 S CB 0.408 63.620 63.200 0.021 0.000 0.901 131 S HN 0.626 nan 8.310 nan 0.000 0.491 132 L N 5.110 126.391 121.223 0.096 0.000 2.693 132 L HA 0.465 4.804 4.340 -0.001 0.000 0.235 132 L C 1.441 178.364 176.870 0.088 0.000 1.127 132 L CA 1.012 55.950 54.840 0.163 0.000 0.914 132 L CB -0.208 41.971 42.059 0.200 0.000 1.193 132 L HN 1.029 nan 8.230 nan 0.000 0.502 133 G N 0.235 109.074 108.800 0.064 0.000 2.039 133 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.207 133 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.207 133 G C 0.911 175.830 174.900 0.032 0.000 1.133 133 G CA 0.087 45.209 45.100 0.035 0.000 1.296 133 G HN 0.129 nan 8.290 nan 0.000 0.459 134 K N 1.395 121.811 120.400 0.027 0.000 2.097 134 K HA 0.117 4.437 4.320 -0.001 0.000 0.205 134 K C 1.279 177.907 176.600 0.046 0.000 1.050 134 K CA 1.001 57.304 56.287 0.027 0.000 0.938 134 K CB -0.008 32.503 32.500 0.018 0.000 0.718 134 K HN 0.449 nan 8.250 nan 0.000 0.442 135 R N 0.597 121.143 120.500 0.077 0.000 2.549 135 R HA 0.184 4.524 4.340 -0.001 0.000 0.267 135 R C -0.507 175.863 176.300 0.117 0.000 1.045 135 R CA -0.195 55.990 56.100 0.142 0.000 1.115 135 R CB 1.680 32.132 30.300 0.254 0.000 1.121 135 R HN 0.190 nan 8.270 nan 0.000 0.543 136 T N -0.789 113.809 114.554 0.073 0.000 2.879 136 T HA 0.349 4.698 4.350 -0.001 0.000 0.290 136 T C -1.018 173.501 174.700 -0.302 0.000 0.993 136 T CA -0.701 61.351 62.100 -0.081 0.000 0.975 136 T CB 1.401 70.214 68.868 -0.091 0.000 0.981 136 T HN 0.274 nan 8.240 nan 0.000 0.439 137 V N 4.170 123.764 119.914 -0.533 0.000 2.612 137 V HA 0.801 4.921 4.120 -0.001 0.000 0.301 137 V C -0.277 175.283 176.094 -0.891 0.000 1.046 137 V CA -0.061 61.643 62.300 -0.994 0.000 0.946 137 V CB 1.987 33.130 31.823 -1.133 0.000 1.003 137 V HN 1.147 nan 8.190 nan 0.000 0.459 138 T N 6.708 120.781 114.554 -0.800 0.000 2.841 138 T HA 0.604 4.954 4.350 -0.001 0.000 0.283 138 T C -1.048 173.201 174.700 -0.751 0.000 1.000 138 T CA 0.040 61.709 62.100 -0.718 0.000 0.977 138 T CB 0.949 69.585 68.868 -0.388 0.000 0.979 138 T HN 0.412 nan 8.240 nan 0.000 0.446 139 F N 2.626 122.312 119.950 -0.441 0.000 2.415 139 F HA 0.567 5.094 4.527 -0.001 0.000 0.348 139 F C -0.326 175.175 175.800 -0.498 0.000 1.119 139 F CA -1.230 56.581 58.000 -0.315 0.000 1.069 139 F CB 0.696 39.605 39.000 -0.153 0.000 1.124 139 F HN 0.459 nan 8.300 nan 0.000 0.472 140 Y N 0.865 121.309 120.300 0.240 0.000 2.429 140 Y HA 0.411 4.960 4.550 -0.001 0.000 0.342 140 Y C 0.101 176.210 175.900 0.348 0.000 1.004 140 Y CA -1.298 56.935 58.100 0.223 0.000 1.075 140 Y CB 1.415 39.969 38.460 0.156 0.000 1.214 140 Y HN 0.520 nan 8.280 nan 0.000 0.455 141 E N 0.884 121.527 120.200 0.739 0.000 2.266 141 E HA 0.380 4.730 4.350 -0.001 0.000 0.277 141 E C -0.511 176.190 176.600 0.168 0.000 1.018 141 E CA -0.371 56.215 56.400 0.310 0.000 0.840 141 E CB 0.990 30.797 29.700 0.178 0.000 1.082 141 E HN 0.651 nan 8.360 nan 0.000 0.395 142 T N 0.105 114.717 114.554 0.097 0.000 3.741 142 T HA 0.205 4.555 4.350 -0.001 0.000 0.242 142 T C 0.070 174.763 174.700 -0.011 0.000 1.042 142 T CA -0.895 61.231 62.100 0.043 0.000 1.278 142 T CB 0.004 68.907 68.868 0.059 0.000 0.994 142 T HN 0.233 nan 8.240 nan 0.000 0.594 143 R N 1.556 122.043 120.500 -0.022 0.000 2.638 143 R HA 0.093 4.432 4.340 -0.001 0.000 0.268 143 R C 0.482 176.717 176.300 -0.108 0.000 1.006 143 R CA -0.112 55.956 56.100 -0.052 0.000 1.088 143 R CB -0.079 30.198 30.300 -0.040 0.000 0.950 143 R HN 0.319 nan 8.270 nan 0.000 0.419 144 M N -0.101 119.381 119.600 -0.197 0.000 2.682 144 M HA -0.201 4.279 4.480 -0.001 0.000 0.196 144 M C -0.662 175.340 176.300 -0.497 0.000 0.542 144 M CA 1.069 56.082 55.300 -0.478 0.000 0.593 144 M CB -1.868 30.445 32.600 -0.478 0.000 2.183 144 M HN 0.607 nan 8.290 nan 0.000 0.663 145 L N 0.488 121.574 121.223 -0.227 0.000 2.637 145 L HA 0.282 4.621 4.340 -0.001 0.000 0.241 145 L C 1.018 177.821 176.870 -0.112 0.000 1.398 145 L CA -0.276 54.513 54.840 -0.086 0.000 0.895 145 L CB 0.080 42.136 42.059 -0.006 0.000 1.183 145 L HN 0.469 nan 8.230 nan 0.000 0.497 146 H N -3.062 115.896 119.070 -0.187 0.000 2.672 146 H HA 0.261 4.816 4.556 -0.001 0.000 0.277 146 H C -0.406 174.922 175.328 0.001 0.000 1.074 146 H CA -0.618 55.335 56.048 -0.158 0.000 1.173 146 H CB 0.233 29.997 29.762 0.003 0.000 1.558 146 H HN 0.183 nan 8.280 nan 0.000 0.539 147 W N 0.684 121.611 121.300 -0.622 0.000 2.736 147 W HA 0.372 5.031 4.660 -0.000 0.000 0.355 147 W C -1.926 174.441 176.519 -0.254 0.000 1.102 147 W CA -3.110 54.022 57.345 -0.355 0.000 1.164 147 W CB 1.124 30.456 29.460 -0.213 0.000 1.422 147 W HN -0.142 nan 8.180 nan 0.000 0.572 148 P HA -0.178 nan 4.420 nan 0.000 0.218 148 P C 0.685 178.006 177.300 0.034 0.000 1.148 148 P CA 2.139 65.229 63.100 -0.016 0.000 0.822 148 P CB 0.185 31.861 31.700 -0.041 0.000 0.784 149 D N -2.033 118.433 120.400 0.111 0.000 2.347 149 D HA -0.024 4.616 4.640 -0.001 0.000 0.215 149 D C 0.697 177.041 176.300 0.073 0.000 0.976 149 D CA 0.016 54.082 54.000 0.110 0.000 0.884 149 D CB -0.678 40.229 40.800 0.179 0.000 0.915 149 D HN -0.049 nan 8.370 nan 0.000 0.526 150 S N 0.264 115.978 115.700 0.023 0.000 2.563 150 S HA 0.189 4.659 4.470 -0.001 0.000 0.294 150 S C -0.032 174.582 174.600 0.022 0.000 1.279 150 S CA -0.289 57.879 58.200 -0.052 0.000 1.069 150 S CB -0.234 62.871 63.200 -0.158 0.000 0.828 150 S HN 0.398 nan 8.310 nan 0.000 0.497 151 M N 4.812 124.447 119.600 0.060 0.000 2.569 151 M HA 0.764 5.244 4.480 -0.001 0.000 0.279 151 M C -1.145 175.272 176.300 0.195 0.000 1.253 151 M CA -1.074 54.310 55.300 0.139 0.000 0.867 151 M CB 1.942 34.621 32.600 0.133 0.000 1.727 151 M HN 0.414 nan 8.290 nan 0.000 0.467 152 V N -0.993 119.085 119.914 0.275 0.000 3.113 152 V HA 0.903 5.023 4.120 -0.001 0.000 0.316 152 V C -0.763 175.564 176.094 0.388 0.000 1.125 152 V CA -0.448 62.038 62.300 0.310 0.000 1.026 152 V CB 1.925 33.915 31.823 0.278 0.000 1.080 152 V HN 0.960 nan 8.190 nan 0.000 0.444 153 S N 2.108 118.027 115.700 0.365 0.000 2.502 153 S HA 0.545 5.014 4.470 -0.001 0.000 0.304 153 S C -1.351 173.408 174.600 0.265 0.000 1.097 153 S CA -0.454 57.931 58.200 0.307 0.000 1.045 153 S CB 1.279 64.689 63.200 0.350 0.000 1.019 153 S HN 0.941 nan 8.310 nan 0.000 0.481 154 W N 5.004 126.222 121.300 -0.136 0.000 2.532 154 W HA 0.523 5.183 4.660 -0.001 0.000 0.321 154 W C -2.217 174.118 176.519 -0.307 0.000 1.037 154 W CA -1.030 56.267 57.345 -0.080 0.000 1.220 154 W CB 0.886 30.403 29.460 0.095 0.000 1.361 154 W HN 0.568 nan 8.180 nan 0.000 0.468 155 F N 5.184 124.740 119.950 -0.658 0.000 2.309 155 F HA 0.261 4.787 4.527 -0.001 0.000 0.366 155 F C 1.274 176.225 175.800 -1.416 0.000 1.104 155 F CA -0.050 57.499 58.000 -0.750 0.000 1.179 155 F CB 0.867 39.650 39.000 -0.362 0.000 1.437 155 F HN 0.568 nan 8.300 nan 0.000 0.528 156 A N 1.949 124.062 122.820 -1.179 0.000 1.902 156 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 156 A C 2.111 179.478 177.584 -0.362 0.000 1.181 156 A CA 1.908 53.462 52.037 -0.805 0.000 0.623 156 A CB -0.299 18.612 19.000 -0.149 0.000 0.818 156 A HN 0.591 nan 8.150 nan 0.000 0.443 157 D N -0.536 119.730 120.400 -0.224 0.000 2.084 157 D HA -0.104 4.535 4.640 -0.001 0.000 0.196 157 D C 1.759 177.974 176.300 -0.142 0.000 0.985 157 D CA 1.540 55.473 54.000 -0.113 0.000 0.826 157 D CB -0.307 40.465 40.800 -0.048 0.000 0.978 157 D HN 0.507 nan 8.370 nan 0.000 0.456 158 E N 0.587 120.679 120.200 -0.180 0.000 2.418 158 E HA -0.011 4.338 4.350 -0.001 0.000 0.197 158 E C -0.017 176.429 176.600 -0.256 0.000 1.026 158 E CA 0.155 56.410 56.400 -0.242 0.000 0.862 158 E CB -0.006 29.444 29.700 -0.415 0.000 0.799 158 E HN 0.164 nan 8.360 nan 0.000 0.518 159 K N -0.402 119.762 120.400 -0.393 0.000 3.150 159 K HA -0.156 4.164 4.320 -0.001 0.000 0.267 159 K C -1.194 175.335 176.600 -0.119 0.000 1.028 159 K CA 0.250 56.347 56.287 -0.317 0.000 0.753 159 K CB -1.931 30.599 32.500 0.049 0.000 1.288 159 K HN -0.012 nan 8.250 nan 0.000 0.473 160 V N 1.627 121.343 119.914 -0.331 0.000 2.334 160 V HA 0.313 4.432 4.120 -0.001 0.000 0.281 160 V C -0.122 176.127 176.094 0.258 0.000 1.016 160 V CA -0.842 61.435 62.300 -0.039 0.000 0.832 160 V CB 1.383 33.008 31.823 -0.330 0.000 0.999 160 V HN 0.230 nan 8.190 nan 0.000 0.439 161 L N 7.222 128.717 121.223 0.454 0.000 2.265 161 L HA 0.599 4.938 4.340 -0.001 0.000 0.289 161 L C -0.342 176.649 176.870 0.203 0.000 1.033 161 L CA 0.165 55.288 54.840 0.473 0.000 0.814 161 L CB 0.931 43.208 42.059 0.363 0.000 1.203 161 L HN 0.545 nan 8.230 nan 0.000 0.423 162 I N 4.753 125.415 120.570 0.152 0.000 2.306 162 I HA 0.227 4.397 4.170 -0.001 0.000 0.288 162 I C 0.608 176.838 176.117 0.188 0.000 1.036 162 I CA -0.057 61.264 61.300 0.034 0.000 1.221 162 I CB 0.985 38.912 38.000 -0.121 0.000 1.385 162 I HN 0.775 nan 8.210 nan 0.000 0.472 163 S N 3.555 119.386 115.700 0.217 0.000 2.568 163 S HA 0.145 4.615 4.470 -0.001 0.000 0.232 163 S C 0.550 175.288 174.600 0.231 0.000 0.975 163 S CA -0.254 58.099 58.200 0.255 0.000 0.949 163 S CB -0.536 62.875 63.200 0.351 0.000 0.829 163 S HN 0.929 nan 8.310 nan 0.000 0.479 164 N N 2.372 121.238 118.700 0.277 0.000 1.175 164 N HA -0.343 4.397 4.740 -0.001 0.000 0.114 164 N C -0.082 175.566 175.510 0.230 0.000 0.804 164 N CA 1.742 54.969 53.050 0.294 0.000 0.858 164 N CB -1.645 36.953 38.487 0.186 0.000 1.032 164 N HN 0.072 nan 8.380 nan 0.000 0.617 165 D N -0.204 120.329 120.400 0.221 0.000 2.264 165 D HA 0.088 4.728 4.640 -0.001 0.000 0.208 165 D C 0.392 176.873 176.300 0.301 0.000 0.966 165 D CA 0.965 55.164 54.000 0.332 0.000 0.864 165 D CB -0.473 40.654 40.800 0.544 0.000 0.933 165 D HN 0.468 nan 8.370 nan 0.000 0.499 166 I N 0.852 121.532 120.570 0.183 0.000 2.668 166 I HA -0.156 4.014 4.170 -0.001 0.000 0.285 166 I C 0.461 176.539 176.117 -0.065 0.000 1.168 166 I CA 0.110 61.403 61.300 -0.012 0.000 1.424 166 I CB -0.058 37.793 38.000 -0.249 0.000 1.377 166 I HN -0.040 nan 8.210 nan 0.000 0.560 167 F N 2.582 122.584 119.950 0.085 0.000 2.656 167 F HA -0.167 4.360 4.527 -0.001 0.000 0.381 167 F C 1.395 177.340 175.800 0.242 0.000 0.603 167 F CA 0.679 58.656 58.000 -0.038 0.000 1.335 167 F CB -2.219 36.664 39.000 -0.195 0.000 1.836 167 F HN 0.607 nan 8.300 nan 0.000 0.290 168 G N 0.260 109.177 108.800 0.195 0.000 2.554 168 G HA2 0.446 4.405 3.960 -0.001 0.000 0.238 168 G HA3 0.446 4.405 3.960 -0.001 0.000 0.238 168 G C -0.266 174.457 174.900 -0.295 0.000 1.259 168 G CA 0.010 45.047 45.100 -0.106 0.000 0.843 168 G HN 0.255 nan 8.290 nan 0.000 0.582 169 Q N -0.302 119.369 119.800 -0.216 0.000 2.345 169 Q HA 0.275 4.615 4.340 -0.001 0.000 0.275 169 Q C -0.908 174.955 176.000 -0.228 0.000 1.063 169 Q CA -0.687 55.017 55.803 -0.164 0.000 0.819 169 Q CB 1.416 30.168 28.738 0.023 0.000 1.356 169 Q HN 0.583 nan 8.270 nan 0.000 0.418 170 N N 1.654 120.200 118.700 -0.255 0.000 2.605 170 N HA 0.347 5.087 4.740 -0.001 0.000 0.258 170 N C -0.968 174.394 175.510 -0.247 0.000 1.156 170 N CA 0.056 52.889 53.050 -0.363 0.000 1.008 170 N CB 0.291 38.431 38.487 -0.577 0.000 1.354 170 N HN 0.416 nan 8.380 nan 0.000 0.509 171 I N 1.579 122.013 120.570 -0.226 0.000 2.468 171 I HA 0.367 4.536 4.170 -0.001 0.000 0.285 171 I C -0.483 175.472 176.117 -0.271 0.000 1.039 171 I CA -0.876 60.303 61.300 -0.201 0.000 1.074 171 I CB 1.741 39.645 38.000 -0.159 0.000 1.228 171 I HN 0.299 nan 8.210 nan 0.000 0.436 172 A N 5.598 128.236 122.820 -0.303 0.000 2.252 172 A HA 0.919 5.238 4.320 -0.001 0.000 0.309 172 A C -0.217 177.027 177.584 -0.567 0.000 1.285 172 A CA -0.178 51.542 52.037 -0.528 0.000 0.900 172 A CB 0.736 19.376 19.000 -0.599 0.000 1.157 172 A HN 0.860 nan 8.150 nan 0.000 0.536 173 A N 1.389 123.847 122.820 -0.605 0.000 2.610 173 A HA 0.646 4.966 4.320 -0.001 0.000 0.291 173 A C 0.769 178.239 177.584 -0.190 0.000 1.086 173 A CA 0.175 52.031 52.037 -0.302 0.000 0.677 173 A CB 0.095 19.012 19.000 -0.139 0.000 1.278 173 A HN 1.223 nan 8.150 nan 0.000 0.414 174 S N -0.175 115.572 115.700 0.079 0.000 2.423 174 S HA -0.012 4.458 4.470 -0.001 0.000 0.231 174 S C 0.329 174.932 174.600 0.004 0.000 1.014 174 S CA 1.193 59.450 58.200 0.095 0.000 0.965 174 S CB -0.317 62.975 63.200 0.153 0.000 0.785 174 S HN 0.662 nan 8.310 nan 0.000 0.495 175 E N 1.632 121.819 120.200 -0.023 0.000 2.223 175 E HA 0.306 4.655 4.350 -0.001 0.000 0.282 175 E C 0.648 177.171 176.600 -0.127 0.000 1.046 175 E CA -0.261 56.120 56.400 -0.031 0.000 0.857 175 E CB 0.456 30.148 29.700 -0.014 0.000 1.055 175 E HN 0.068 nan 8.360 nan 0.000 0.409 176 R N 2.146 122.531 120.500 -0.192 0.000 2.397 176 R HA 0.259 4.599 4.340 -0.001 0.000 0.241 176 R C -0.385 175.503 176.300 -0.686 0.000 0.914 176 R CA -0.102 55.723 56.100 -0.460 0.000 1.071 176 R CB -0.054 29.890 30.300 -0.592 0.000 1.116 176 R HN 0.344 nan 8.270 nan 0.000 0.524 177 F N 0.250 120.160 119.950 -0.068 0.000 2.546 177 F HA 0.200 4.727 4.527 -0.001 0.000 0.320 177 F C 1.720 177.440 175.800 -0.134 0.000 1.076 177 F CA -0.891 57.063 58.000 -0.077 0.000 0.928 177 F CB 1.796 40.786 39.000 -0.017 0.000 1.189 177 F HN -0.146 nan 8.300 nan 0.000 0.465 178 S N -0.379 115.314 115.700 -0.013 0.000 2.400 178 S HA -0.261 4.209 4.470 -0.001 0.000 0.232 178 S C 1.144 175.717 174.600 -0.046 0.000 1.025 178 S CA 1.733 59.851 58.200 -0.136 0.000 0.993 178 S CB -0.904 62.154 63.200 -0.236 0.000 0.808 178 S HN 0.800 nan 8.310 nan 0.000 0.478 179 D N 0.625 121.028 120.400 0.006 0.000 2.363 179 D HA -0.049 4.590 4.640 -0.001 0.000 0.226 179 D C 1.687 177.977 176.300 -0.016 0.000 1.020 179 D CA 0.379 54.363 54.000 -0.026 0.000 0.892 179 D CB -0.337 40.439 40.800 -0.039 0.000 0.900 179 D HN 0.553 nan 8.370 nan 0.000 0.531 180 Q N 0.127 119.935 119.800 0.013 0.000 2.282 180 Q HA 0.243 4.583 4.340 -0.001 0.000 0.206 180 Q C 0.395 176.383 176.000 -0.021 0.000 0.878 180 Q CA -0.081 55.729 55.803 0.012 0.000 0.944 180 Q CB 0.719 29.492 28.738 0.059 0.000 1.100 180 Q HN 0.593 nan 8.270 nan 0.000 0.509 181 I N -2.878 117.661 120.570 -0.052 0.000 2.646 181 I HA 0.597 4.767 4.170 -0.001 0.000 0.299 181 I C -2.800 173.242 176.117 -0.125 0.000 1.036 181 I CA -3.095 58.155 61.300 -0.082 0.000 1.074 181 I CB 1.816 39.760 38.000 -0.093 0.000 1.258 181 I HN -0.279 nan 8.210 nan 0.000 0.430 182 P HA 0.051 nan 4.420 nan 0.000 0.265 182 P C 1.109 178.201 177.300 -0.347 0.000 1.193 182 P CA -0.419 62.505 63.100 -0.292 0.000 0.765 182 P CB 0.861 32.255 31.700 -0.511 0.000 0.823 183 V N 2.779 122.554 119.914 -0.231 0.000 2.287 183 V HA -0.319 3.801 4.120 -0.001 0.000 0.248 183 V C 2.338 178.405 176.094 -0.045 0.000 1.053 183 V CA 2.229 64.443 62.300 -0.142 0.000 1.027 183 V CB -1.977 29.761 31.823 -0.141 0.000 0.646 183 V HN 0.715 nan 8.190 nan 0.000 0.447 184 H N 0.657 119.763 119.070 0.060 0.000 2.387 184 H HA -0.141 4.415 4.556 -0.001 0.000 0.299 184 H C 2.148 177.531 175.328 0.091 0.000 1.099 184 H CA 1.984 58.084 56.048 0.087 0.000 1.315 184 H CB -1.231 28.566 29.762 0.059 0.000 1.380 184 H HN 0.432 nan 8.280 nan 0.000 0.513 185 T N 2.321 116.677 114.554 -0.331 0.000 2.674 185 T HA -0.104 4.246 4.350 -0.001 0.000 0.265 185 T C 2.260 176.960 174.700 0.001 0.000 1.039 185 T CA 1.194 63.238 62.100 -0.094 0.000 1.150 185 T CB -0.430 68.337 68.868 -0.168 0.000 0.864 185 T HN 0.166 nan 8.240 nan 0.000 0.427 186 L N 1.473 122.689 121.223 -0.013 0.000 2.042 186 L HA -0.055 4.284 4.340 -0.001 0.000 0.210 186 L C 2.395 179.412 176.870 0.244 0.000 1.076 186 L CA 1.876 56.775 54.840 0.098 0.000 0.749 186 L CB -0.672 41.448 42.059 0.102 0.000 0.893 186 L HN 0.141 nan 8.230 nan 0.000 0.432 187 E N -0.276 120.102 120.200 0.297 0.000 2.047 187 E HA -0.267 4.082 4.350 -0.001 0.000 0.191 187 E C 2.372 179.136 176.600 0.274 0.000 0.987 187 E CA 0.953 57.586 56.400 0.387 0.000 0.799 187 E CB -0.083 29.879 29.700 0.436 0.000 0.752 187 E HN 0.365 nan 8.360 nan 0.000 0.449 188 R N 0.971 121.589 120.500 0.196 0.000 2.091 188 R HA -0.076 4.264 4.340 -0.001 0.000 0.238 188 R C 2.050 178.410 176.300 0.099 0.000 1.136 188 R CA 1.948 58.127 56.100 0.130 0.000 0.959 188 R CB -0.952 29.416 30.300 0.113 0.000 0.856 188 R HN 0.149 nan 8.270 nan 0.000 0.437 189 A N -0.142 122.742 122.820 0.106 0.000 1.969 189 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 189 A C 2.229 179.906 177.584 0.154 0.000 1.169 189 A CA 1.499 53.585 52.037 0.082 0.000 0.635 189 A CB -0.392 18.632 19.000 0.039 0.000 0.810 189 A HN 0.411 nan 8.150 nan 0.000 0.445 190 M N -1.155 118.590 119.600 0.242 0.000 2.132 190 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 190 M C 2.373 178.799 176.300 0.210 0.000 1.065 190 M CA 1.949 57.475 55.300 0.376 0.000 1.122 190 M CB -0.267 32.668 32.600 0.560 0.000 1.365 190 M HN 0.536 nan 8.290 nan 0.000 0.411 191 R N 0.834 121.307 120.500 -0.045 0.000 2.075 191 R HA -0.144 4.196 4.340 -0.001 0.000 0.232 191 R C 1.760 177.951 176.300 -0.181 0.000 1.126 191 R CA 1.701 57.492 56.100 -0.515 0.000 0.963 191 R CB -0.182 29.858 30.300 -0.433 0.000 0.858 191 R HN 0.399 nan 8.270 nan 0.000 0.435 192 E N -0.537 119.642 120.200 -0.036 0.000 2.118 192 E HA -0.258 4.092 4.350 -0.001 0.000 0.195 192 E C 1.730 178.341 176.600 0.018 0.000 0.992 192 E CA 1.524 57.917 56.400 -0.011 0.000 0.804 192 E CB -0.253 29.442 29.700 -0.008 0.000 0.741 192 E HN 0.415 nan 8.360 nan 0.000 0.458 193 Y N 0.179 120.462 120.300 -0.027 0.000 2.133 193 Y HA -0.308 4.241 4.550 -0.001 0.000 0.287 193 Y C 2.224 178.148 175.900 0.040 0.000 1.134 193 Y CA 1.772 59.879 58.100 0.011 0.000 1.133 193 Y CB -0.475 38.030 38.460 0.074 0.000 0.987 193 Y HN 0.046 nan 8.280 nan 0.000 0.502 194 Y N 0.263 120.542 120.300 -0.034 0.000 2.097 194 Y HA -0.291 4.258 4.550 -0.001 0.000 0.282 194 Y C 2.524 178.287 175.900 -0.229 0.000 1.152 194 Y CA 2.085 60.063 58.100 -0.204 0.000 1.136 194 Y CB -0.860 37.353 38.460 -0.412 0.000 0.975 194 Y HN 0.183 nan 8.280 nan 0.000 0.498 195 A N 0.077 122.865 122.820 -0.053 0.000 1.978 195 A HA -0.214 4.106 4.320 -0.001 0.000 0.220 195 A C 1.865 179.394 177.584 -0.091 0.000 1.170 195 A CA 1.973 53.981 52.037 -0.048 0.000 0.636 195 A CB -0.590 18.394 19.000 -0.027 0.000 0.810 195 A HN 0.647 nan 8.150 nan 0.000 0.448 196 N N -1.737 116.919 118.700 -0.073 0.000 2.280 196 N HA 0.200 4.939 4.740 -0.001 0.000 0.192 196 N C 0.962 176.482 175.510 0.017 0.000 1.109 196 N CA 0.784 53.871 53.050 0.062 0.000 0.855 196 N CB 0.824 39.453 38.487 0.237 0.000 0.974 196 N HN 0.625 nan 8.380 nan 0.000 0.482 197 I N -1.463 118.964 120.570 -0.238 0.000 4.881 197 I HA 0.036 4.205 4.170 -0.001 0.000 0.319 197 I C 1.010 176.954 176.117 -0.288 0.000 1.205 197 I CA 0.256 61.376 61.300 -0.299 0.000 1.368 197 I CB 0.540 38.297 38.000 -0.405 0.000 1.484 197 I HN -0.284 nan 8.210 nan 0.000 0.486 198 V N 0.978 120.613 119.914 -0.464 0.000 3.174 198 V HA 0.023 4.142 4.120 -0.001 0.000 0.254 198 V C 1.914 177.659 176.094 -0.582 0.000 1.120 198 V CA 1.404 63.435 62.300 -0.449 0.000 1.114 198 V CB -0.867 30.518 31.823 -0.729 0.000 0.756 198 V HN 0.398 nan 8.190 nan 0.000 0.467 199 N N 1.378 119.666 118.700 -0.687 0.000 2.060 199 N HA -0.153 4.586 4.740 -0.001 0.000 0.195 199 N C -0.493 174.856 175.510 -0.267 0.000 1.028 199 N CA 2.158 54.980 53.050 -0.379 0.000 0.861 199 N CB -0.719 37.647 38.487 -0.201 0.000 1.029 199 N HN 0.366 nan 8.380 nan 0.000 0.428 200 P HA -0.132 nan 4.420 nan 0.000 0.225 200 P C -0.399 176.532 177.300 -0.616 0.000 1.148 200 P CA 1.265 64.030 63.100 -0.559 0.000 0.779 200 P CB -0.172 31.034 31.700 -0.823 0.000 0.780 201 Y N -1.037 119.231 120.300 -0.052 0.000 2.801 201 Y HA 0.526 5.076 4.550 -0.001 0.000 0.318 201 Y C 2.102 178.025 175.900 0.037 0.000 1.073 201 Y CA -0.537 57.560 58.100 -0.005 0.000 1.360 201 Y CB -0.936 37.525 38.460 0.003 0.000 1.220 201 Y HN -0.074 nan 8.280 nan 0.000 0.536 202 A N 1.217 124.111 122.820 0.122 0.000 1.873 202 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 202 A C -0.178 177.494 177.584 0.146 0.000 1.193 202 A CA 1.760 53.907 52.037 0.184 0.000 0.629 202 A CB -1.518 17.566 19.000 0.139 0.000 0.826 202 A HN 0.311 nan 8.150 nan 0.000 0.447 203 P HA -0.157 nan 4.420 nan 0.000 0.215 203 P C 1.272 178.629 177.300 0.095 0.000 1.157 203 P CA 1.599 64.751 63.100 0.086 0.000 0.868 203 P CB -0.171 31.571 31.700 0.070 0.000 0.788 204 Q N -1.077 118.797 119.800 0.123 0.000 2.170 204 Q HA -0.110 4.229 4.340 -0.001 0.000 0.203 204 Q C 2.180 178.243 176.000 0.105 0.000 0.976 204 Q CA 1.913 57.777 55.803 0.101 0.000 0.858 204 Q CB -1.654 27.146 28.738 0.104 0.000 0.907 204 Q HN 0.228 nan 8.270 nan 0.000 0.433 205 T N 0.680 115.327 114.554 0.155 0.000 2.652 205 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 205 T C 1.693 176.470 174.700 0.128 0.000 1.039 205 T CA 1.227 63.439 62.100 0.185 0.000 1.153 205 T CB -0.308 68.731 68.868 0.285 0.000 0.863 205 T HN 0.184 nan 8.240 nan 0.000 0.428 206 L N 0.038 121.321 121.223 0.099 0.000 2.027 206 L HA -0.076 4.263 4.340 -0.001 0.000 0.206 206 L C 2.685 179.577 176.870 0.037 0.000 1.074 206 L CA 1.247 56.122 54.840 0.059 0.000 0.745 206 L CB -0.410 41.675 42.059 0.044 0.000 0.898 206 L HN 0.139 nan 8.230 nan 0.000 0.433 207 K N 0.343 120.765 120.400 0.036 0.000 1.991 207 K HA -0.168 4.152 4.320 -0.001 0.000 0.212 207 K C 2.146 178.748 176.600 0.004 0.000 1.049 207 K CA 1.677 57.973 56.287 0.015 0.000 0.932 207 K CB -0.461 32.048 32.500 0.014 0.000 0.717 207 K HN 0.260 nan 8.250 nan 0.000 0.441 208 A N 0.485 123.314 122.820 0.016 0.000 1.940 208 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 208 A C 2.214 179.791 177.584 -0.010 0.000 1.176 208 A CA 1.741 53.781 52.037 0.005 0.000 0.631 208 A CB -0.707 18.311 19.000 0.029 0.000 0.814 208 A HN 0.345 nan 8.150 nan 0.000 0.446 209 I N -1.082 119.497 120.570 0.015 0.000 2.439 209 I HA -0.200 3.970 4.170 -0.001 0.000 0.251 209 I C 2.521 178.613 176.117 -0.042 0.000 1.139 209 I CA 1.352 62.653 61.300 0.001 0.000 1.438 209 I CB -0.230 37.797 38.000 0.044 0.000 1.085 209 I HN 0.502 nan 8.210 nan 0.000 0.427 210 E N 0.433 120.615 120.200 -0.030 0.000 2.038 210 E HA -0.287 4.062 4.350 -0.001 0.000 0.195 210 E C 2.192 178.751 176.600 -0.068 0.000 1.000 210 E CA 2.201 58.575 56.400 -0.042 0.000 0.803 210 E CB 0.010 29.695 29.700 -0.024 0.000 0.750 210 E HN 0.503 nan 8.360 nan 0.000 0.448 211 T N -0.598 113.915 114.554 -0.069 0.000 2.904 211 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 211 T C 1.976 176.557 174.700 -0.199 0.000 1.059 211 T CA 0.557 62.603 62.100 -0.089 0.000 1.137 211 T CB -0.132 68.713 68.868 -0.038 0.000 0.879 211 T HN 0.065 nan 8.240 nan 0.000 0.467 212 L N 0.784 121.862 121.223 -0.242 0.000 2.093 212 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 212 L C 2.912 179.570 176.870 -0.353 0.000 1.085 212 L CA 1.117 55.707 54.840 -0.416 0.000 0.755 212 L CB -0.969 40.872 42.059 -0.362 0.000 0.904 212 L HN 0.272 nan 8.230 nan 0.000 0.435 213 V N 0.229 120.008 119.914 -0.226 0.000 2.427 213 V HA -0.141 3.979 4.120 -0.001 0.000 0.248 213 V C 2.703 178.713 176.094 -0.140 0.000 1.051 213 V CA 1.648 63.842 62.300 -0.176 0.000 1.048 213 V CB -1.068 30.682 31.823 -0.122 0.000 0.666 213 V HN 0.524 nan 8.190 nan 0.000 0.456 214 G N 0.015 108.741 108.800 -0.123 0.000 2.514 214 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.217 214 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.217 214 G C 1.005 175.853 174.900 -0.088 0.000 1.198 214 G CA 0.898 45.948 45.100 -0.083 0.000 0.780 214 G HN 0.680 nan 8.290 nan 0.000 0.565 215 A N -0.342 122.392 122.820 -0.143 0.000 2.261 215 A HA 0.533 4.853 4.320 -0.001 0.000 0.275 215 A C 1.365 178.869 177.584 -0.135 0.000 1.246 215 A CA 0.529 52.490 52.037 -0.128 0.000 0.810 215 A CB -0.147 18.725 19.000 -0.214 0.000 1.168 215 A HN 0.908 nan 8.150 nan 0.000 0.506 216 G N -0.693 108.065 108.800 -0.069 0.000 4.178 216 G HA2 0.459 4.418 3.960 -0.001 0.000 0.287 216 G HA3 0.459 4.418 3.960 -0.001 0.000 0.287 216 G C -0.425 174.391 174.900 -0.139 0.000 1.293 216 G CA -0.125 44.948 45.100 -0.047 0.000 1.393 216 G HN 0.513 nan 8.290 nan 0.000 0.623 217 V N 1.352 121.009 119.914 -0.429 0.000 2.356 217 V HA 0.538 4.657 4.120 -0.001 0.000 0.258 217 V C 0.483 176.279 176.094 -0.496 0.000 1.065 217 V CA -0.265 61.513 62.300 -0.870 0.000 0.935 217 V CB 0.642 31.785 31.823 -1.133 0.000 1.061 217 V HN 0.537 nan 8.190 nan 0.000 0.484 218 A N 7.434 130.108 122.820 -0.242 0.000 2.893 218 A HA 0.758 5.077 4.320 -0.001 0.000 0.333 218 A C -2.678 174.975 177.584 0.115 0.000 1.152 218 A CA -1.406 50.589 52.037 -0.069 0.000 0.782 218 A CB 0.565 19.557 19.000 -0.013 0.000 1.108 218 A HN 0.607 nan 8.150 nan 0.000 0.469 219 P HA 0.329 nan 4.420 nan 0.000 0.274 219 P C 0.397 177.740 177.300 0.070 0.000 1.231 219 P CA 0.061 63.315 63.100 0.256 0.000 0.790 219 P CB 1.173 32.957 31.700 0.139 0.000 0.951 220 E N -0.007 120.226 120.200 0.054 0.000 2.389 220 E HA 0.204 4.554 4.350 -0.001 0.000 0.199 220 E C -0.550 175.777 176.600 -0.455 0.000 0.978 220 E CA 0.363 56.653 56.400 -0.184 0.000 0.912 220 E CB 0.158 29.758 29.700 -0.167 0.000 0.907 220 E HN 0.341 nan 8.360 nan 0.000 0.494 221 F N 0.223 120.171 119.950 -0.003 0.000 2.562 221 F HA 0.446 4.972 4.527 -0.001 0.000 0.319 221 F C -0.657 175.167 175.800 0.041 0.000 1.154 221 F CA -0.727 57.279 58.000 0.009 0.000 0.931 221 F CB 1.414 40.366 39.000 -0.080 0.000 1.198 221 F HN -0.239 nan 8.300 nan 0.000 0.444 222 I N 3.081 123.804 120.570 0.254 0.000 2.378 222 I HA 0.370 4.539 4.170 -0.001 0.000 0.291 222 I C -0.960 175.302 176.117 0.242 0.000 0.992 222 I CA -0.417 60.994 61.300 0.185 0.000 1.154 222 I CB 1.415 39.400 38.000 -0.024 0.000 1.315 222 I HN 0.540 nan 8.210 nan 0.000 0.448 223 C N 7.920 127.272 119.300 0.087 0.000 2.317 223 C HA 0.432 4.891 4.460 -0.001 0.000 0.306 223 C C -2.157 172.878 174.990 0.076 0.000 1.087 223 C CA -1.438 57.524 59.018 -0.093 0.000 1.529 223 C CB -0.199 27.040 27.740 -0.835 0.000 1.880 223 C HN 0.459 nan 8.230 nan 0.000 0.417 224 P HA 0.306 nan 4.420 nan 0.000 0.280 224 P C 0.133 177.574 177.300 0.236 0.000 1.272 224 P CA -0.065 63.188 63.100 0.256 0.000 0.819 224 P CB 1.269 33.126 31.700 0.262 0.000 1.122 225 D N -1.274 119.187 120.400 0.101 0.000 2.178 225 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 225 D C 0.270 176.346 176.300 -0.373 0.000 0.980 225 D CA 1.763 55.686 54.000 -0.128 0.000 0.842 225 D CB -0.110 40.511 40.800 -0.299 0.000 0.948 225 D HN 0.444 nan 8.370 nan 0.000 0.472 226 H N -1.345 117.761 119.070 0.059 0.000 2.667 226 H HA 0.535 5.090 4.556 -0.001 0.000 0.353 226 H C 1.090 176.327 175.328 -0.152 0.000 1.072 226 H CA -0.084 55.906 56.048 -0.096 0.000 1.214 226 H CB 1.673 31.353 29.762 -0.136 0.000 1.600 226 H HN 0.147 nan 8.280 nan 0.000 0.527 227 G N 0.994 109.739 108.800 -0.091 0.000 2.587 227 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.212 227 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.212 227 G C -0.269 174.522 174.900 -0.182 0.000 1.327 227 G CA -0.382 44.624 45.100 -0.157 0.000 0.898 227 G HN 0.781 nan 8.290 nan 0.000 0.551 228 V N -1.273 118.498 119.914 -0.239 0.000 3.083 228 V HA 0.751 4.871 4.120 -0.001 0.000 0.306 228 V C 1.162 177.062 176.094 -0.323 0.000 1.077 228 V CA -0.722 61.395 62.300 -0.305 0.000 1.073 228 V CB 1.213 32.849 31.823 -0.311 0.000 1.081 228 V HN 0.865 nan 8.190 nan 0.000 0.474 229 I N 1.816 122.222 120.570 -0.273 0.000 2.428 229 I HA 0.297 4.467 4.170 -0.001 0.000 0.289 229 I C -0.356 175.746 176.117 -0.024 0.000 1.019 229 I CA 0.018 61.291 61.300 -0.045 0.000 1.351 229 I CB 0.774 38.845 38.000 0.117 0.000 1.412 229 I HN 0.521 nan 8.210 nan 0.000 0.513 230 F N 5.975 126.025 119.950 0.165 0.000 2.438 230 F HA 0.297 4.824 4.527 -0.001 0.000 0.360 230 F C 0.766 176.604 175.800 0.063 0.000 1.118 230 F CA -0.156 57.899 58.000 0.091 0.000 1.164 230 F CB 0.196 39.187 39.000 -0.014 0.000 1.131 230 F HN 0.340 nan 8.300 nan 0.000 0.527 231 R N 3.257 123.832 120.500 0.125 0.000 2.288 231 R HA 0.617 4.957 4.340 -0.001 0.000 0.326 231 R C -0.359 175.740 176.300 -0.334 0.000 0.959 231 R CA -0.254 55.717 56.100 -0.215 0.000 0.834 231 R CB 0.901 31.153 30.300 -0.079 0.000 1.157 231 R HN 0.868 nan 8.270 nan 0.000 0.470 232 G N 2.058 110.530 108.800 -0.547 0.000 2.906 232 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.686 232 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.686 232 G C 0.323 175.089 174.900 -0.223 0.000 1.170 232 G CA -0.339 44.548 45.100 -0.355 0.000 0.775 232 G HN 0.691 nan 8.290 nan 0.000 0.630 233 A N 1.210 123.919 122.820 -0.184 0.000 1.978 233 A HA -0.031 4.288 4.320 -0.001 0.000 0.220 233 A C 2.261 179.791 177.584 -0.091 0.000 1.170 233 A CA 2.567 54.532 52.037 -0.121 0.000 0.636 233 A CB -0.440 18.505 19.000 -0.091 0.000 0.810 233 A HN 1.324 nan 8.150 nan 0.000 0.448 234 D N -0.623 119.728 120.400 -0.081 0.000 2.097 234 D HA -0.224 4.416 4.640 -0.001 0.000 0.195 234 D C 1.684 177.978 176.300 -0.010 0.000 0.989 234 D CA 1.440 55.411 54.000 -0.048 0.000 0.827 234 D CB -0.721 40.046 40.800 -0.055 0.000 0.966 234 D HN 0.438 nan 8.370 nan 0.000 0.456 235 Q N 0.261 120.057 119.800 -0.008 0.000 2.061 235 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 235 Q C 2.737 178.776 176.000 0.065 0.000 0.984 235 Q CA 1.326 57.191 55.803 0.103 0.000 0.846 235 Q CB -0.941 27.876 28.738 0.131 0.000 0.902 235 Q HN 0.448 nan 8.270 nan 0.000 0.421 236 C N 0.227 119.489 119.300 -0.064 0.000 2.419 236 C HA -0.076 4.383 4.460 -0.001 0.000 0.281 236 C C 2.776 177.593 174.990 -0.290 0.000 1.336 236 C CA 1.054 59.925 59.018 -0.245 0.000 1.770 236 C CB -1.063 26.564 27.740 -0.188 0.000 1.929 236 C HN 0.540 nan 8.230 nan 0.000 0.509 237 T N 0.626 115.094 114.554 -0.144 0.000 2.896 237 T HA -0.074 4.275 4.350 -0.001 0.000 0.263 237 T C 1.453 176.094 174.700 -0.099 0.000 1.050 237 T CA 0.977 63.001 62.100 -0.127 0.000 1.140 237 T CB -0.359 68.468 68.868 -0.070 0.000 0.877 237 T HN 0.515 nan 8.240 nan 0.000 0.457 238 F N 2.795 122.639 119.950 -0.177 0.000 2.043 238 F HA -0.160 4.367 4.527 -0.001 0.000 0.297 238 F C 2.459 178.124 175.800 -0.225 0.000 1.121 238 F CA 1.326 59.239 58.000 -0.144 0.000 1.199 238 F CB -0.925 38.038 39.000 -0.062 0.000 0.968 238 F HN 0.152 nan 8.300 nan 0.000 0.478 239 A N -0.080 122.470 122.820 -0.451 0.000 1.873 239 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 239 A C 2.340 179.625 177.584 -0.497 0.000 1.193 239 A CA 2.566 54.149 52.037 -0.758 0.000 0.629 239 A CB -1.497 16.578 19.000 -1.542 0.000 0.826 239 A HN 0.327 nan 8.150 nan 0.000 0.447 240 V N -0.434 119.196 119.914 -0.473 0.000 2.453 240 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 240 V C 2.609 178.615 176.094 -0.147 0.000 1.048 240 V CA 2.023 64.201 62.300 -0.204 0.000 1.049 240 V CB -0.820 30.868 31.823 -0.226 0.000 0.672 240 V HN 0.627 nan 8.190 nan 0.000 0.457 241 Q N -0.189 119.478 119.800 -0.221 0.000 2.029 241 Q HA -0.269 4.070 4.340 -0.001 0.000 0.209 241 Q C 2.514 178.329 176.000 -0.308 0.000 0.999 241 Q CA 1.867 57.539 55.803 -0.217 0.000 0.857 241 Q CB -0.167 28.450 28.738 -0.201 0.000 0.926 241 Q HN 0.452 nan 8.270 nan 0.000 0.415 242 K N -0.140 119.966 120.400 -0.489 0.000 2.032 242 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 242 K C 2.053 178.109 176.600 -0.906 0.000 1.048 242 K CA 1.357 57.158 56.287 -0.810 0.000 0.927 242 K CB -0.531 31.415 32.500 -0.922 0.000 0.712 242 K HN 0.300 nan 8.250 nan 0.000 0.441 243 Y N 1.233 121.183 120.300 -0.585 0.000 2.165 243 Y HA -0.205 4.345 4.550 -0.001 0.000 0.286 243 Y C 2.455 178.149 175.900 -0.344 0.000 1.155 243 Y CA 0.620 58.493 58.100 -0.378 0.000 1.164 243 Y CB -0.683 37.762 38.460 -0.024 0.000 0.978 243 Y HN -0.217 nan 8.280 nan 0.000 0.513 244 V N -0.097 119.750 119.914 -0.112 0.000 2.295 244 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 244 V C 2.318 178.310 176.094 -0.170 0.000 1.049 244 V CA 2.256 64.492 62.300 -0.106 0.000 1.024 244 V CB -0.651 31.124 31.823 -0.081 0.000 0.648 244 V HN 0.401 nan 8.190 nan 0.000 0.447 245 E N -0.682 119.363 120.200 -0.257 0.000 2.058 245 E HA -0.255 4.094 4.350 -0.001 0.000 0.194 245 E C 2.282 178.777 176.600 -0.175 0.000 0.997 245 E CA 1.824 58.090 56.400 -0.224 0.000 0.801 245 E CB -0.201 29.329 29.700 -0.283 0.000 0.746 245 E HN 0.666 nan 8.360 nan 0.000 0.450 246 Y N 0.168 120.251 120.300 -0.361 0.000 2.128 246 Y HA -0.131 4.418 4.550 -0.001 0.000 0.284 246 Y C 2.398 178.036 175.900 -0.437 0.000 1.154 246 Y CA 0.943 58.706 58.100 -0.560 0.000 1.149 246 Y CB -1.206 36.486 38.460 -1.280 0.000 0.976 246 Y HN 0.169 nan 8.280 nan 0.000 0.505 247 A N -0.321 122.349 122.820 -0.251 0.000 2.015 247 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 247 A C 2.121 179.720 177.584 0.025 0.000 1.163 247 A CA 1.463 53.502 52.037 0.004 0.000 0.646 247 A CB -0.561 18.475 19.000 0.060 0.000 0.806 247 A HN 0.498 nan 8.150 nan 0.000 0.448 248 E N -1.010 119.179 120.200 -0.019 0.000 2.158 248 E HA -0.070 4.280 4.350 -0.001 0.000 0.191 248 E C -0.068 176.535 176.600 0.005 0.000 0.982 248 E CA 0.338 56.734 56.400 -0.006 0.000 0.823 248 E CB -0.039 29.646 29.700 -0.025 0.000 0.766 248 E HN 0.607 nan 8.360 nan 0.000 0.468 249 Q N 0.377 120.183 119.800 0.011 0.000 2.463 249 Q HA -0.179 4.161 4.340 -0.001 0.000 0.299 249 Q C -0.878 175.121 176.000 -0.002 0.000 1.353 249 Q CA 0.236 56.049 55.803 0.016 0.000 0.828 249 Q CB -0.783 27.971 28.738 0.027 0.000 1.157 249 Q HN -0.080 nan 8.270 nan 0.000 0.436 250 K N 1.190 121.587 120.400 -0.004 0.000 2.298 250 K HA 0.280 4.600 4.320 -0.001 0.000 0.280 250 K C -2.147 174.445 176.600 -0.014 0.000 1.032 250 K CA -2.067 54.214 56.287 -0.010 0.000 0.958 250 K CB 0.224 32.718 32.500 -0.010 0.000 0.978 250 K HN -0.001 nan 8.250 nan 0.000 0.472 251 P HA 0.043 nan 4.420 nan 0.000 0.268 251 P C -0.438 176.852 177.300 -0.017 0.000 1.208 251 P CA -0.110 62.972 63.100 -0.029 0.000 0.777 251 P CB 0.529 32.209 31.700 -0.034 0.000 0.875 252 T N -2.313 112.230 114.554 -0.018 0.000 2.831 252 T HA 0.330 4.680 4.350 -0.001 0.000 0.287 252 T C 0.519 175.209 174.700 -0.016 0.000 1.070 252 T CA -0.688 61.407 62.100 -0.009 0.000 1.010 252 T CB 0.713 69.581 68.868 -0.000 0.000 1.264 252 T HN 0.068 nan 8.240 nan 0.000 0.532 253 N N 0.248 118.943 118.700 -0.008 0.000 2.471 253 N HA 0.097 4.837 4.740 -0.001 0.000 0.205 253 N C -0.143 175.353 175.510 -0.022 0.000 1.251 253 N CA 0.050 53.096 53.050 -0.007 0.000 0.843 253 N CB -0.535 37.957 38.487 0.009 0.000 1.044 253 N HN 0.524 nan 8.380 nan 0.000 0.461 254 K N -0.033 120.345 120.400 -0.036 0.000 2.183 254 K HA 0.351 4.670 4.320 -0.001 0.000 0.274 254 K C -1.086 175.452 176.600 -0.102 0.000 1.009 254 K CA -0.509 55.748 56.287 -0.048 0.000 0.888 254 K CB 0.996 33.483 32.500 -0.022 0.000 1.078 254 K HN -0.227 nan 8.250 nan 0.000 0.459 255 V N 4.726 124.548 119.914 -0.153 0.000 2.448 255 V HA 0.298 4.418 4.120 -0.001 0.000 0.295 255 V C -0.614 175.395 176.094 -0.141 0.000 1.025 255 V CA -0.981 61.156 62.300 -0.272 0.000 0.859 255 V CB 1.716 33.131 31.823 -0.680 0.000 0.988 255 V HN 0.511 nan 8.190 nan 0.000 0.431 256 V N 6.655 126.533 119.914 -0.060 0.000 2.347 256 V HA 0.478 4.598 4.120 -0.001 0.000 0.280 256 V C -0.136 176.032 176.094 0.125 0.000 1.021 256 V CA -0.275 62.064 62.300 0.064 0.000 0.847 256 V CB 1.448 33.348 31.823 0.128 0.000 0.990 256 V HN 0.680 nan 8.190 nan 0.000 0.444 257 I N 6.899 127.570 120.570 0.168 0.000 2.339 257 I HA 0.517 4.686 4.170 -0.001 0.000 0.290 257 I C -0.499 175.867 176.117 0.414 0.000 0.994 257 I CA -0.370 61.080 61.300 0.250 0.000 1.191 257 I CB 0.968 39.093 38.000 0.209 0.000 1.343 257 I HN 0.654 nan 8.210 nan 0.000 0.458 258 F N 7.388 127.515 119.950 0.295 0.000 2.551 258 F HA 0.826 5.353 4.527 -0.001 0.000 0.316 258 F C -1.176 174.825 175.800 0.335 0.000 1.089 258 F CA -0.982 57.193 58.000 0.293 0.000 0.915 258 F CB 1.239 40.325 39.000 0.142 0.000 1.186 258 F HN 0.433 nan 8.300 nan 0.000 0.456 259 Y N 0.109 120.586 120.300 0.295 0.000 2.670 259 Y HA 0.793 5.342 4.550 -0.001 0.000 0.334 259 Y C -2.232 173.846 175.900 0.296 0.000 1.185 259 Y CA -1.332 56.850 58.100 0.136 0.000 1.053 259 Y CB 1.355 39.898 38.460 0.138 0.000 1.298 259 Y HN 0.745 nan 8.280 nan 0.000 0.459 260 D N -0.017 120.394 120.400 0.018 0.000 2.559 260 D HA 0.694 5.334 4.640 -0.001 0.000 0.250 260 D C -1.605 174.818 176.300 0.206 0.000 1.135 260 D CA -0.126 53.895 54.000 0.035 0.000 0.955 260 D CB 2.623 43.461 40.800 0.063 0.000 1.442 260 D HN 0.754 nan 8.370 nan 0.000 0.471 261 S N 0.237 116.053 115.700 0.194 0.000 2.552 261 S HA 0.385 4.854 4.470 -0.001 0.000 0.272 261 S C -0.090 174.472 174.600 -0.063 0.000 1.150 261 S CA -0.389 57.877 58.200 0.109 0.000 0.849 261 S CB 1.115 64.433 63.200 0.197 0.000 1.113 261 S HN 0.450 nan 8.310 nan 0.000 0.458 262 M N 1.265 120.782 119.600 -0.139 0.000 2.718 262 M HA 0.327 4.806 4.480 -0.001 0.000 0.259 262 M C 0.352 176.238 176.300 -0.690 0.000 1.240 262 M CA 0.679 55.760 55.300 -0.366 0.000 1.210 262 M CB 0.271 32.717 32.600 -0.257 0.000 1.281 262 M HN 0.687 nan 8.290 nan 0.000 0.515 263 W N -0.153 121.043 121.300 -0.174 0.000 2.771 263 W HA 0.285 4.945 4.660 -0.001 0.000 0.412 263 W C 0.054 176.551 176.519 -0.037 0.000 0.965 263 W CA -0.228 57.052 57.345 -0.108 0.000 2.045 263 W CB 0.178 29.648 29.460 0.016 0.000 1.176 263 W HN 0.326 nan 8.180 nan 0.000 0.634 264 H N -2.175 116.998 119.070 0.172 0.000 3.641 264 H HA -0.213 4.343 4.556 -0.001 0.000 0.193 264 H C 1.617 177.018 175.328 0.122 0.000 1.013 264 H CA 1.312 57.427 56.048 0.111 0.000 1.212 264 H CB -1.722 28.091 29.762 0.085 0.000 1.089 264 H HN 0.146 nan 8.280 nan 0.000 0.339 265 S N -0.230 115.601 115.700 0.219 0.000 2.387 265 S HA -0.080 4.390 4.470 -0.001 0.000 0.226 265 S C 2.005 176.709 174.600 0.175 0.000 1.026 265 S CA 1.582 59.890 58.200 0.181 0.000 0.972 265 S CB 0.021 63.307 63.200 0.142 0.000 0.814 265 S HN 0.527 nan 8.310 nan 0.000 0.477 266 T N 1.807 116.465 114.554 0.174 0.000 2.881 266 T HA -0.082 4.267 4.350 -0.001 0.000 0.270 266 T C 1.702 176.486 174.700 0.139 0.000 1.068 266 T CA 0.991 63.216 62.100 0.207 0.000 1.131 266 T CB -0.161 68.811 68.868 0.174 0.000 0.871 266 T HN 0.476 nan 8.240 nan 0.000 0.479 267 E N 1.159 121.394 120.200 0.058 0.000 2.072 267 E HA -0.142 4.208 4.350 -0.001 0.000 0.191 267 E C 2.095 178.603 176.600 -0.153 0.000 0.985 267 E CA 0.953 57.226 56.400 -0.212 0.000 0.801 267 E CB 0.044 29.757 29.700 0.022 0.000 0.750 267 E HN 0.419 nan 8.360 nan 0.000 0.452 268 K N 0.055 120.458 120.400 0.005 0.000 2.032 268 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 268 K C 2.287 178.880 176.600 -0.011 0.000 1.048 268 K CA 1.954 58.249 56.287 0.013 0.000 0.927 268 K CB -0.180 32.401 32.500 0.135 0.000 0.712 268 K HN 0.196 nan 8.250 nan 0.000 0.441 269 M N 0.449 120.101 119.600 0.087 0.000 2.082 269 M HA -0.224 4.255 4.480 -0.001 0.000 0.258 269 M C 2.485 178.646 176.300 -0.232 0.000 1.069 269 M CA 1.874 57.189 55.300 0.025 0.000 1.102 269 M CB -0.544 32.175 32.600 0.198 0.000 1.336 269 M HN 0.240 nan 8.290 nan 0.000 0.404 270 A N 0.580 123.290 122.820 -0.183 0.000 1.883 270 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 270 A C 2.167 179.613 177.584 -0.231 0.000 1.186 270 A CA 1.791 53.656 52.037 -0.288 0.000 0.624 270 A CB -0.677 18.115 19.000 -0.347 0.000 0.822 270 A HN 0.460 nan 8.150 nan 0.000 0.444 271 R N -0.845 119.530 120.500 -0.208 0.000 2.081 271 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 271 R C 2.030 178.227 176.300 -0.172 0.000 1.131 271 R CA 1.372 57.378 56.100 -0.157 0.000 0.960 271 R CB -0.592 29.621 30.300 -0.144 0.000 0.856 271 R HN 0.384 nan 8.270 nan 0.000 0.436 272 V N 1.557 121.331 119.914 -0.233 0.000 2.295 272 V HA -0.238 3.882 4.120 -0.001 0.000 0.246 272 V C 2.341 178.308 176.094 -0.211 0.000 1.049 272 V CA 1.650 63.788 62.300 -0.270 0.000 1.024 272 V CB -0.404 31.200 31.823 -0.364 0.000 0.648 272 V HN 0.291 nan 8.190 nan 0.000 0.447 273 L N -0.034 121.051 121.223 -0.230 0.000 2.013 273 L HA -0.254 4.085 4.340 -0.001 0.000 0.212 273 L C 2.716 179.592 176.870 0.009 0.000 1.073 273 L CA 1.847 56.576 54.840 -0.185 0.000 0.753 273 L CB -0.787 41.130 42.059 -0.236 0.000 0.890 273 L HN 0.398 nan 8.230 nan 0.000 0.432 274 A N -0.587 122.242 122.820 0.015 0.000 1.940 274 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 274 A C 2.147 179.771 177.584 0.067 0.000 1.176 274 A CA 1.995 54.087 52.037 0.091 0.000 0.631 274 A CB -0.430 18.591 19.000 0.035 0.000 0.814 274 A HN 0.368 nan 8.150 nan 0.000 0.446 275 E N 0.220 120.408 120.200 -0.020 0.000 2.072 275 E HA -0.071 4.278 4.350 -0.001 0.000 0.190 275 E C 2.342 178.914 176.600 -0.047 0.000 0.982 275 E CA 1.421 57.798 56.400 -0.037 0.000 0.803 275 E CB -0.204 29.447 29.700 -0.081 0.000 0.755 275 E HN 0.589 nan 8.360 nan 0.000 0.453 276 S N -0.031 115.602 115.700 -0.112 0.000 2.368 276 S HA -0.134 4.335 4.470 -0.001 0.000 0.225 276 S C 1.751 176.268 174.600 -0.140 0.000 1.030 276 S CA 1.042 59.138 58.200 -0.174 0.000 0.999 276 S CB -0.476 62.541 63.200 -0.306 0.000 0.844 276 S HN 0.212 nan 8.310 nan 0.000 0.459 277 F N 1.983 121.903 119.950 -0.050 0.000 2.171 277 F HA -0.006 4.520 4.527 -0.001 0.000 0.300 277 F C 2.578 178.365 175.800 -0.022 0.000 1.090 277 F CA 0.953 58.934 58.000 -0.032 0.000 1.293 277 F CB -0.450 38.533 39.000 -0.027 0.000 1.013 277 F HN 0.095 nan 8.300 nan 0.000 0.486 278 R N 0.577 121.171 120.500 0.157 0.000 2.083 278 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 278 R C 1.855 178.185 176.300 0.050 0.000 1.137 278 R CA 2.100 58.251 56.100 0.084 0.000 0.951 278 R CB -0.652 29.678 30.300 0.050 0.000 0.851 278 R HN 0.135 nan 8.270 nan 0.000 0.434 279 D N 0.726 121.138 120.400 0.020 0.000 2.158 279 D HA -0.154 4.486 4.640 -0.001 0.000 0.197 279 D C 1.251 177.555 176.300 0.007 0.000 0.995 279 D CA 1.103 55.102 54.000 -0.002 0.000 0.846 279 D CB -0.090 40.691 40.800 -0.033 0.000 0.941 279 D HN 0.297 nan 8.370 nan 0.000 0.456 280 E N -0.289 119.923 120.200 0.021 0.000 2.485 280 E HA 0.113 4.463 4.350 -0.001 0.000 0.194 280 E C 1.169 177.803 176.600 0.057 0.000 1.098 280 E CA 0.368 56.790 56.400 0.036 0.000 0.878 280 E CB -0.135 29.597 29.700 0.053 0.000 0.939 280 E HN 0.322 nan 8.360 nan 0.000 0.503 281 G N 0.978 109.809 108.800 0.052 0.000 2.198 281 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.257 281 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.257 281 G C 0.366 175.301 174.900 0.057 0.000 1.042 281 G CA 0.354 45.482 45.100 0.046 0.000 0.791 281 G HN 0.333 nan 8.290 nan 0.000 0.502 282 C N 0.207 119.559 119.300 0.087 0.000 2.351 282 C HA 0.776 5.236 4.460 -0.001 0.000 0.359 282 C C 1.023 176.041 174.990 0.046 0.000 1.193 282 C CA -0.156 58.904 59.018 0.069 0.000 2.270 282 C CB 1.209 29.008 27.740 0.098 0.000 2.369 282 C HN 0.587 nan 8.230 nan 0.000 0.553 283 T N 1.716 116.280 114.554 0.018 0.000 2.856 283 T HA 0.498 4.847 4.350 -0.001 0.000 0.292 283 T C -0.302 174.397 174.700 -0.002 0.000 0.980 283 T CA -0.333 61.776 62.100 0.014 0.000 1.091 283 T CB 0.759 69.633 68.868 0.011 0.000 0.936 283 T HN 0.454 nan 8.240 nan 0.000 0.503 284 V N 3.937 123.860 119.914 0.015 0.000 2.555 284 V HA 0.451 4.570 4.120 -0.001 0.000 0.302 284 V C -0.246 175.866 176.094 0.029 0.000 1.038 284 V CA -1.020 61.285 62.300 0.008 0.000 0.887 284 V CB 1.883 33.731 31.823 0.043 0.000 0.991 284 V HN 0.699 nan 8.190 nan 0.000 0.434 285 K N 4.259 124.679 120.400 0.033 0.000 2.367 285 K HA 0.476 4.796 4.320 -0.001 0.000 0.263 285 K C -1.097 175.571 176.600 0.113 0.000 1.000 285 K CA -0.737 55.592 56.287 0.070 0.000 0.891 285 K CB 2.098 34.639 32.500 0.068 0.000 1.117 285 K HN 0.463 nan 8.250 nan 0.000 0.443 286 L N 5.030 126.333 121.223 0.134 0.000 2.259 286 L HA 0.385 4.724 4.340 -0.001 0.000 0.288 286 L C -0.770 176.263 176.870 0.271 0.000 1.051 286 L CA 0.070 55.029 54.840 0.199 0.000 0.824 286 L CB 0.233 42.382 42.059 0.149 0.000 1.206 286 L HN 0.537 nan 8.230 nan 0.000 0.429 287 M N 4.856 124.667 119.600 0.352 0.000 2.190 287 M HA 0.225 4.704 4.480 -0.001 0.000 0.312 287 M C -1.291 175.248 176.300 0.399 0.000 0.990 287 M CA -0.491 55.003 55.300 0.323 0.000 0.927 287 M CB 1.607 34.330 32.600 0.206 0.000 1.571 287 M HN 0.540 nan 8.290 nan 0.000 0.427 288 W N 3.539 124.883 121.300 0.073 0.000 2.356 288 W HA 0.257 4.917 4.660 -0.001 0.000 0.311 288 W C 0.318 176.713 176.519 -0.208 0.000 1.328 288 W CA -0.854 56.339 57.345 -0.254 0.000 1.251 288 W CB 0.837 30.211 29.460 -0.144 0.000 1.280 288 W HN 0.800 nan 8.180 nan 0.000 0.524 289 C N 4.609 123.762 119.300 -0.244 0.000 2.419 289 C HA -0.154 4.305 4.460 -0.001 0.000 0.283 289 C C 2.412 176.998 174.990 -0.673 0.000 1.373 289 C CA 0.870 59.680 59.018 -0.346 0.000 1.781 289 C CB -0.905 26.744 27.740 -0.152 0.000 1.886 289 C HN 0.683 nan 8.230 nan 0.000 0.520 290 K N 0.585 120.238 120.400 -1.245 0.000 2.366 290 K HA 0.124 4.443 4.320 -0.001 0.000 0.198 290 K C 1.725 177.716 176.600 -1.015 0.000 1.044 290 K CA 0.929 56.448 56.287 -1.280 0.000 0.973 290 K CB -0.047 31.380 32.500 -1.788 0.000 0.767 290 K HN 0.463 nan 8.250 nan 0.000 0.475 291 A N -1.066 121.281 122.820 -0.788 0.000 2.324 291 A HA 0.192 4.512 4.320 -0.001 0.000 0.220 291 A C -0.029 177.431 177.584 -0.207 0.000 1.209 291 A CA -0.202 51.634 52.037 -0.334 0.000 0.918 291 A CB 0.320 19.317 19.000 -0.004 0.000 0.959 291 A HN 0.217 nan 8.150 nan 0.000 0.507 292 C N 0.443 119.596 119.300 -0.244 0.000 2.396 292 C HA 0.477 4.936 4.460 -0.001 0.000 0.321 292 C C 0.168 175.018 174.990 -0.234 0.000 1.233 292 C CA -1.030 57.888 59.018 -0.166 0.000 1.440 292 C CB 0.223 27.906 27.740 -0.095 0.000 2.110 292 C HN 0.589 nan 8.230 nan 0.000 0.473 293 H N 3.333 122.217 119.070 -0.310 0.000 2.852 293 H HA 0.005 4.560 4.556 -0.001 0.000 0.362 293 H C 1.466 176.535 175.328 -0.433 0.000 1.122 293 H CA 0.951 56.737 56.048 -0.437 0.000 1.419 293 H CB 0.781 30.266 29.762 -0.462 0.000 1.401 293 H HN 0.925 nan 8.280 nan 0.000 0.609 294 H N 1.634 120.195 119.070 -0.849 0.000 2.422 294 H HA -0.138 4.418 4.556 -0.001 0.000 0.298 294 H C 1.824 176.875 175.328 -0.463 0.000 1.098 294 H CA 1.345 56.988 56.048 -0.674 0.000 1.315 294 H CB -0.144 29.117 29.762 -0.836 0.000 1.382 294 H HN 0.480 nan 8.280 nan 0.000 0.523 295 S N 0.706 116.177 115.700 -0.382 0.000 2.383 295 S HA -0.191 4.279 4.470 -0.001 0.000 0.227 295 S C 2.163 176.769 174.600 0.010 0.000 1.026 295 S CA 1.048 59.232 58.200 -0.027 0.000 0.981 295 S CB -0.272 62.944 63.200 0.027 0.000 0.818 295 S HN 0.391 nan 8.310 nan 0.000 0.472 296 Q N 1.006 120.778 119.800 -0.046 0.000 2.050 296 Q HA 0.093 4.433 4.340 -0.001 0.000 0.202 296 Q C 2.127 178.105 176.000 -0.038 0.000 0.980 296 Q CA 1.883 57.660 55.803 -0.044 0.000 0.840 296 Q CB -0.471 28.233 28.738 -0.058 0.000 0.898 296 Q HN 0.646 nan 8.270 nan 0.000 0.424 297 I N -0.312 120.206 120.570 -0.088 0.000 2.208 297 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 297 I C 2.263 178.361 176.117 -0.032 0.000 1.097 297 I CA 0.893 62.133 61.300 -0.101 0.000 1.363 297 I CB -0.166 37.653 38.000 -0.302 0.000 1.051 297 I HN 0.350 nan 8.210 nan 0.000 0.413 298 M N 0.506 120.119 119.600 0.021 0.000 2.117 298 M HA -0.189 4.290 4.480 -0.001 0.000 0.262 298 M C 2.392 178.726 176.300 0.056 0.000 1.065 298 M CA 1.878 57.232 55.300 0.091 0.000 1.114 298 M CB -0.442 32.302 32.600 0.241 0.000 1.361 298 M HN 0.050 nan 8.290 nan 0.000 0.408 299 S N 0.354 116.077 115.700 0.039 0.000 2.382 299 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 299 S C 1.765 176.372 174.600 0.012 0.000 1.027 299 S CA 1.342 59.550 58.200 0.012 0.000 0.991 299 S CB -0.456 62.743 63.200 -0.000 0.000 0.823 299 S HN 0.523 nan 8.310 nan 0.000 0.469 300 E N 1.002 121.214 120.200 0.020 0.000 2.150 300 E HA 0.045 4.394 4.350 -0.001 0.000 0.193 300 E C 1.905 178.525 176.600 0.034 0.000 0.985 300 E CA 0.577 56.993 56.400 0.028 0.000 0.814 300 E CB -0.280 29.442 29.700 0.037 0.000 0.752 300 E HN 0.524 nan 8.360 nan 0.000 0.466 301 I N 1.576 122.172 120.570 0.045 0.000 2.617 301 I HA -0.207 3.963 4.170 -0.001 0.000 0.256 301 I C 2.426 178.564 176.117 0.036 0.000 1.167 301 I CA 0.751 62.086 61.300 0.058 0.000 1.469 301 I CB -0.221 37.840 38.000 0.102 0.000 1.098 301 I HN 0.040 nan 8.210 nan 0.000 0.436 302 S N 1.491 117.207 115.700 0.027 0.000 2.380 302 S HA -0.250 4.219 4.470 -0.001 0.000 0.229 302 S C 1.396 176.004 174.600 0.015 0.000 1.043 302 S CA 1.844 60.054 58.200 0.017 0.000 1.038 302 S CB -0.468 62.723 63.200 -0.015 0.000 0.872 302 S HN 0.629 nan 8.310 nan 0.000 0.456 303 D N 1.121 121.530 120.400 0.014 0.000 2.462 303 D HA 0.516 5.156 4.640 -0.001 0.000 0.221 303 D C 0.297 176.598 176.300 0.001 0.000 1.173 303 D CA 0.068 54.077 54.000 0.016 0.000 0.831 303 D CB -0.098 40.722 40.800 0.034 0.000 1.001 303 D HN 0.562 nan 8.370 nan 0.000 0.499 304 A N -0.086 122.729 122.820 -0.008 0.000 2.322 304 A HA 0.612 4.932 4.320 -0.001 0.000 0.269 304 A C 1.450 179.000 177.584 -0.056 0.000 1.094 304 A CA -0.060 51.961 52.037 -0.027 0.000 0.807 304 A CB 0.978 19.967 19.000 -0.019 0.000 1.047 304 A HN 0.183 nan 8.150 nan 0.000 0.487 305 G N -0.304 108.453 108.800 -0.071 0.000 2.719 305 G HA2 0.449 4.409 3.960 -0.001 0.000 0.211 305 G HA3 0.449 4.409 3.960 -0.001 0.000 0.211 305 G C 0.445 175.272 174.900 -0.120 0.000 1.140 305 G CA 0.976 46.023 45.100 -0.087 0.000 0.790 305 G HN 1.403 nan 8.290 nan 0.000 0.529 306 A N -0.269 122.476 122.820 -0.125 0.000 2.414 306 A HA 0.686 5.005 4.320 -0.001 0.000 0.306 306 A C -1.497 176.038 177.584 -0.081 0.000 1.054 306 A CA -0.405 51.557 52.037 -0.125 0.000 0.724 306 A CB 2.240 21.153 19.000 -0.145 0.000 1.267 306 A HN 0.252 nan 8.150 nan 0.000 0.418 307 V N 4.200 124.118 119.914 0.007 0.000 2.350 307 V HA 0.382 4.501 4.120 -0.001 0.000 0.285 307 V C -0.692 175.497 176.094 0.158 0.000 1.014 307 V CA -0.418 61.970 62.300 0.147 0.000 0.831 307 V CB 1.110 33.133 31.823 0.334 0.000 1.000 307 V HN 0.686 nan 8.190 nan 0.000 0.433 308 I N 5.911 126.552 120.570 0.119 0.000 2.377 308 I HA 0.566 4.735 4.170 -0.001 0.000 0.293 308 I C -0.176 175.981 176.117 0.066 0.000 0.987 308 I CA -0.690 60.707 61.300 0.161 0.000 1.185 308 I CB 1.642 39.777 38.000 0.224 0.000 1.341 308 I HN 0.226 nan 8.210 nan 0.000 0.455 309 V N 4.314 124.196 119.914 -0.054 0.000 2.604 309 V HA 0.860 4.980 4.120 -0.001 0.000 0.305 309 V C 0.380 176.149 176.094 -0.542 0.000 1.043 309 V CA -0.540 61.474 62.300 -0.476 0.000 0.888 309 V CB 1.886 33.310 31.823 -0.665 0.000 0.995 309 V HN 0.955 nan 8.190 nan 0.000 0.429 310 G N 1.520 109.859 108.800 -0.768 0.000 2.566 310 G HA2 0.661 4.621 3.960 -0.001 0.000 0.311 310 G HA3 0.661 4.621 3.960 -0.001 0.000 0.311 310 G C -1.035 173.556 174.900 -0.516 0.000 1.322 310 G CA -0.534 43.736 45.100 -1.384 0.000 0.969 310 G HN 0.831 nan 8.290 nan 0.000 0.490 311 S N 2.312 117.780 115.700 -0.386 0.000 2.533 311 S HA 0.774 5.244 4.470 -0.001 0.000 0.271 311 S C -2.961 171.597 174.600 -0.071 0.000 1.143 311 S CA -1.027 57.088 58.200 -0.140 0.000 0.891 311 S CB 2.614 65.751 63.200 -0.105 0.000 1.105 311 S HN 0.438 nan 8.310 nan 0.000 0.468 312 P HA 0.243 nan 4.420 nan 0.000 0.274 312 P C -0.662 176.659 177.300 0.035 0.000 1.256 312 P CA -0.210 62.916 63.100 0.043 0.000 0.795 312 P CB 0.156 31.898 31.700 0.070 0.000 1.038 313 T N 1.610 116.182 114.554 0.030 0.000 2.761 313 T HA 0.124 4.474 4.350 -0.001 0.000 0.296 313 T C 0.016 174.715 174.700 -0.002 0.000 0.934 313 T CA 0.214 62.304 62.100 -0.016 0.000 1.091 313 T CB -0.552 68.264 68.868 -0.085 0.000 0.896 313 T HN 0.389 nan 8.240 nan 0.000 0.515 314 H N 4.835 123.864 119.070 -0.068 0.000 2.587 314 H HA 0.167 4.722 4.556 -0.001 0.000 0.325 314 H C -0.203 175.109 175.328 -0.027 0.000 1.012 314 H CA -0.610 55.411 56.048 -0.045 0.000 1.213 314 H CB 0.317 30.062 29.762 -0.027 0.000 1.431 314 H HN 0.611 nan 8.280 nan 0.000 0.492 315 N N 4.252 122.733 118.700 -0.364 0.000 2.688 315 N HA -0.264 4.476 4.740 -0.001 0.000 0.258 315 N C -0.207 175.246 175.510 -0.095 0.000 1.016 315 N CA 1.424 54.334 53.050 -0.232 0.000 0.747 315 N CB -1.378 36.903 38.487 -0.344 0.000 0.895 315 N HN 0.936 nan 8.380 nan 0.000 0.543 316 N N -2.922 115.732 118.700 -0.078 0.000 2.753 316 N HA -0.224 4.515 4.740 -0.001 0.000 0.251 316 N C 0.607 176.104 175.510 -0.023 0.000 1.097 316 N CA 1.373 54.400 53.050 -0.040 0.000 0.786 316 N CB -0.851 37.640 38.487 0.007 0.000 1.137 316 N HN 0.802 nan 8.380 nan 0.000 0.566 317 G N -0.647 108.144 108.800 -0.015 0.000 2.846 317 G HA2 0.727 4.687 3.960 -0.001 0.000 0.299 317 G HA3 0.727 4.687 3.960 -0.001 0.000 0.299 317 G C -0.986 173.941 174.900 0.046 0.000 1.242 317 G CA -0.453 44.664 45.100 0.028 0.000 0.800 317 G HN 0.283 nan 8.290 nan 0.000 0.538 318 I N -1.415 119.195 120.570 0.067 0.000 2.822 318 I HA 0.684 4.853 4.170 -0.001 0.000 0.312 318 I C -0.205 175.942 176.117 0.050 0.000 1.011 318 I CA -1.129 60.197 61.300 0.044 0.000 1.105 318 I CB 1.574 39.579 38.000 0.009 0.000 1.291 318 I HN 0.321 nan 8.210 nan 0.000 0.474 319 L N 3.559 124.782 121.223 0.000 0.000 2.485 319 L HA 0.148 4.488 4.340 -0.001 0.000 0.275 319 L C -1.409 175.410 176.870 -0.085 0.000 1.207 319 L CA -1.073 53.721 54.840 -0.077 0.000 0.855 319 L CB 0.256 42.245 42.059 -0.118 0.000 1.114 319 L HN 0.506 nan 8.230 nan 0.000 0.485 320 P HA -0.210 nan 4.420 nan 0.000 0.215 320 P C 1.101 178.356 177.300 -0.074 0.000 1.157 320 P CA 1.533 64.540 63.100 -0.155 0.000 0.874 320 P CB 0.036 31.538 31.700 -0.331 0.000 0.790 321 Y N -1.040 119.200 120.300 -0.100 0.000 2.352 321 Y HA -0.096 4.453 4.550 -0.001 0.000 0.292 321 Y C 2.373 178.210 175.900 -0.105 0.000 1.136 321 Y CA 0.068 58.094 58.100 -0.124 0.000 1.227 321 Y CB -1.583 36.776 38.460 -0.168 0.000 0.991 321 Y HN -0.206 nan 8.280 nan 0.000 0.545 322 V N -0.428 119.530 119.914 0.072 0.000 2.379 322 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 322 V C 2.554 178.596 176.094 -0.088 0.000 1.044 322 V CA 1.493 63.825 62.300 0.053 0.000 1.036 322 V CB -1.348 30.473 31.823 -0.004 0.000 0.664 322 V HN 0.376 nan 8.190 nan 0.000 0.453 323 A N 0.786 123.531 122.820 -0.125 0.000 1.883 323 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 323 A C 2.430 179.899 177.584 -0.192 0.000 1.186 323 A CA 2.098 54.010 52.037 -0.208 0.000 0.624 323 A CB -1.321 17.667 19.000 -0.020 0.000 0.822 323 A HN 0.524 nan 8.150 nan 0.000 0.444 324 G N -1.333 107.421 108.800 -0.077 0.000 2.422 324 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.218 324 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.218 324 G C 1.556 176.357 174.900 -0.164 0.000 1.146 324 G CA 1.657 46.708 45.100 -0.082 0.000 0.769 324 G HN 0.445 nan 8.290 nan 0.000 0.547 325 T N 1.203 115.660 114.554 -0.162 0.000 2.777 325 T HA 0.018 4.367 4.350 -0.001 0.000 0.266 325 T C 2.424 177.023 174.700 -0.169 0.000 1.040 325 T CA 0.710 62.688 62.100 -0.203 0.000 1.141 325 T CB -0.147 68.536 68.868 -0.308 0.000 0.868 325 T HN 0.141 nan 8.240 nan 0.000 0.444 326 L N 0.784 121.858 121.223 -0.249 0.000 2.056 326 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 326 L C 2.873 179.576 176.870 -0.278 0.000 1.078 326 L CA 1.106 55.714 54.840 -0.388 0.000 0.749 326 L CB -0.473 40.935 42.059 -1.085 0.000 0.901 326 L HN 0.203 nan 8.230 nan 0.000 0.433 327 Q N -0.305 119.352 119.800 -0.239 0.000 2.030 327 Q HA -0.295 4.045 4.340 -0.001 0.000 0.204 327 Q C 2.104 178.136 176.000 0.053 0.000 0.986 327 Q CA 2.083 57.935 55.803 0.083 0.000 0.843 327 Q CB -0.654 28.148 28.738 0.107 0.000 0.904 327 Q HN 0.474 nan 8.270 nan 0.000 0.420 328 Y N 0.121 120.328 120.300 -0.156 0.000 2.128 328 Y HA -0.217 4.333 4.550 -0.001 0.000 0.284 328 Y C 1.881 177.737 175.900 -0.073 0.000 1.154 328 Y CA 2.078 60.081 58.100 -0.162 0.000 1.149 328 Y CB -0.264 38.011 38.460 -0.308 0.000 0.976 328 Y HN 0.198 nan 8.280 nan 0.000 0.505 329 I N 0.146 120.719 120.570 0.006 0.000 2.252 329 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 329 I C 2.535 178.629 176.117 -0.037 0.000 1.102 329 I CA 1.743 63.029 61.300 -0.023 0.000 1.385 329 I CB -0.517 37.518 38.000 0.059 0.000 1.064 329 I HN 0.157 nan 8.210 nan 0.000 0.414 330 K N 1.451 121.860 120.400 0.016 0.000 2.103 330 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 330 K C 2.075 178.655 176.600 -0.032 0.000 1.048 330 K CA 1.774 58.084 56.287 0.038 0.000 0.930 330 K CB -0.400 32.209 32.500 0.182 0.000 0.716 330 K HN 0.375 nan 8.250 nan 0.000 0.444 331 G N 0.910 109.661 108.800 -0.081 0.000 2.443 331 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.219 331 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.219 331 G C 1.312 176.087 174.900 -0.209 0.000 1.131 331 G CA 0.466 45.484 45.100 -0.137 0.000 0.775 331 G HN 0.262 nan 8.290 nan 0.000 0.547 332 L N -0.492 120.587 121.223 -0.241 0.000 2.591 332 L HA 0.224 4.564 4.340 -0.001 0.000 0.228 332 L C 0.811 177.582 176.870 -0.165 0.000 1.133 332 L CA -0.303 54.382 54.840 -0.258 0.000 0.880 332 L CB 0.012 41.893 42.059 -0.297 0.000 1.033 332 L HN 0.163 nan 8.230 nan 0.000 0.450 333 R N -0.556 119.885 120.500 -0.099 0.000 3.092 333 R HA -0.145 4.195 4.340 -0.001 0.000 0.245 333 R C -2.303 174.020 176.300 0.038 0.000 0.881 333 R CA -0.281 55.803 56.100 -0.027 0.000 0.614 333 R CB -1.762 28.490 30.300 -0.079 0.000 1.128 333 R HN 0.228 nan 8.270 nan 0.000 0.483 334 P HA -0.042 nan 4.420 nan 0.000 0.268 334 P C -0.274 177.118 177.300 0.153 0.000 1.205 334 P CA 0.448 63.629 63.100 0.135 0.000 0.771 334 P CB 0.830 32.656 31.700 0.210 0.000 0.858 335 Q N 1.538 121.371 119.800 0.055 0.000 2.297 335 Q HA 0.258 4.597 4.340 -0.001 0.000 0.269 335 Q C 0.328 176.293 176.000 -0.059 0.000 1.051 335 Q CA -0.672 55.146 55.803 0.025 0.000 0.869 335 Q CB 0.831 29.586 28.738 0.029 0.000 1.346 335 Q HN 0.443 nan 8.270 nan 0.000 0.457 336 N N 0.457 119.118 118.700 -0.065 0.000 2.696 336 N HA -0.191 4.548 4.740 -0.001 0.000 0.256 336 N C -1.011 174.393 175.510 -0.176 0.000 1.031 336 N CA 0.889 53.886 53.050 -0.089 0.000 0.730 336 N CB -0.806 37.652 38.487 -0.049 0.000 0.894 336 N HN 0.426 nan 8.380 nan 0.000 0.544 337 K N 0.170 120.370 120.400 -0.334 0.000 2.375 337 K HA 0.620 4.940 4.320 -0.001 0.000 0.249 337 K C -0.015 176.330 176.600 -0.425 0.000 0.942 337 K CA -0.481 55.505 56.287 -0.503 0.000 0.806 337 K CB 1.826 33.716 32.500 -1.016 0.000 1.227 337 K HN 0.117 nan 8.250 nan 0.000 0.430 338 I N 2.055 122.478 120.570 -0.245 0.000 2.331 338 I HA 0.342 4.512 4.170 -0.001 0.000 0.292 338 I C 0.687 176.797 176.117 -0.012 0.000 0.998 338 I CA -0.272 60.976 61.300 -0.086 0.000 1.267 338 I CB 1.675 39.664 38.000 -0.017 0.000 1.386 338 I HN 0.638 nan 8.210 nan 0.000 0.476 339 G N 3.501 112.391 108.800 0.150 0.000 2.477 339 G HA2 0.742 4.702 3.960 -0.001 0.000 0.304 339 G HA3 0.742 4.702 3.960 -0.001 0.000 0.304 339 G C -0.516 174.505 174.900 0.202 0.000 1.175 339 G CA -0.564 44.710 45.100 0.291 0.000 0.907 339 G HN 0.829 nan 8.290 nan 0.000 0.509 340 G N -1.722 107.201 108.800 0.206 0.000 2.720 340 G HA2 0.798 4.758 3.960 -0.001 0.000 0.295 340 G HA3 0.798 4.758 3.960 -0.001 0.000 0.295 340 G C -1.234 173.787 174.900 0.202 0.000 1.437 340 G CA 0.232 45.453 45.100 0.202 0.000 0.886 340 G HN 1.529 nan 8.290 nan 0.000 0.509 341 A N 0.002 122.956 122.820 0.225 0.000 2.572 341 A HA 1.015 5.335 4.320 -0.001 0.000 0.295 341 A C -1.147 176.631 177.584 0.323 0.000 1.072 341 A CA -0.636 51.515 52.037 0.190 0.000 0.691 341 A CB 1.476 20.521 19.000 0.074 0.000 1.291 341 A HN 2.219 nan 8.150 nan 0.000 0.404 342 F N -1.398 118.567 119.950 0.026 0.000 2.773 342 F HA 0.908 5.434 4.527 -0.001 0.000 0.314 342 F C -0.119 175.712 175.800 0.053 0.000 1.160 342 F CA -0.377 57.649 58.000 0.042 0.000 0.920 342 F CB 0.876 39.904 39.000 0.048 0.000 1.323 342 F HN 1.727 nan 8.300 nan 0.000 0.457 343 G N 0.067 108.958 108.800 0.152 0.000 2.325 343 G HA2 0.500 4.460 3.960 -0.001 0.000 0.297 343 G HA3 0.500 4.460 3.960 -0.001 0.000 0.297 343 G C -2.250 172.762 174.900 0.187 0.000 1.448 343 G CA -0.341 44.792 45.100 0.054 0.000 0.838 343 G HN 0.953 nan 8.290 nan 0.000 0.579 344 S N -1.008 114.790 115.700 0.163 0.000 2.578 344 S HA 0.938 5.408 4.470 -0.001 0.000 0.301 344 S C -0.796 173.918 174.600 0.190 0.000 1.091 344 S CA -0.560 57.740 58.200 0.167 0.000 1.032 344 S CB 0.827 64.084 63.200 0.095 0.000 1.064 344 S HN 1.589 nan 8.310 nan 0.000 0.508 345 F N 0.153 120.081 119.950 -0.036 0.000 2.662 345 F HA 0.811 5.338 4.527 -0.001 0.000 0.312 345 F C 0.479 176.214 175.800 -0.108 0.000 1.113 345 F CA -0.623 57.305 58.000 -0.120 0.000 0.951 345 F CB 0.843 39.762 39.000 -0.135 0.000 1.344 345 F HN 0.546 nan 8.300 nan 0.000 0.462 346 G N -0.715 107.907 108.800 -0.296 0.000 2.748 346 G HA2 0.272 4.231 3.960 -0.001 0.000 0.204 346 G HA3 0.272 4.231 3.960 -0.001 0.000 0.204 346 G C 0.068 175.117 174.900 0.249 0.000 1.095 346 G CA 0.525 45.543 45.100 -0.137 0.000 0.775 346 G HN 1.005 nan 8.290 nan 0.000 0.531 347 W N -0.863 120.583 121.300 0.243 0.000 5.574 347 W HA 0.151 4.811 4.660 -0.001 0.000 0.161 347 W C 2.248 178.946 176.519 0.299 0.000 2.152 347 W CA 0.968 58.462 57.345 0.248 0.000 1.951 347 W CB -0.264 29.264 29.460 0.112 0.000 0.653 347 W HN 0.008 nan 8.180 nan 0.000 1.116 348 S N 1.103 116.799 115.700 -0.008 0.000 2.371 348 S HA 0.257 4.726 4.470 -0.001 0.000 0.224 348 S C 1.918 176.458 174.600 -0.100 0.000 1.029 348 S CA 1.416 59.636 58.200 0.033 0.000 0.978 348 S CB -1.231 61.961 63.200 -0.013 0.000 0.833 348 S HN 1.578 nan 8.310 nan 0.000 0.466 349 G N 1.145 109.847 108.800 -0.163 0.000 2.176 349 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.252 349 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.252 349 G C 0.314 175.025 174.900 -0.316 0.000 1.024 349 G CA 0.515 45.339 45.100 -0.461 0.000 0.755 349 G HN 0.553 nan 8.290 nan 0.000 0.507 350 E N 0.606 120.706 120.200 -0.166 0.000 2.268 350 E HA 0.007 4.357 4.350 -0.001 0.000 0.195 350 E C 2.618 179.173 176.600 -0.074 0.000 0.995 350 E CA 1.288 57.624 56.400 -0.107 0.000 0.836 350 E CB -0.105 29.560 29.700 -0.058 0.000 0.763 350 E HN 0.767 nan 8.360 nan 0.000 0.491 351 S N 0.115 115.776 115.700 -0.065 0.000 2.359 351 S HA -0.255 4.214 4.470 -0.001 0.000 0.224 351 S C 2.229 176.811 174.600 -0.030 0.000 1.035 351 S CA 1.786 59.968 58.200 -0.030 0.000 1.018 351 S CB -1.170 62.013 63.200 -0.027 0.000 0.876 351 S HN 0.427 nan 8.310 nan 0.000 0.448 352 T N -0.328 114.196 114.554 -0.049 0.000 2.904 352 T HA 0.088 4.438 4.350 -0.001 0.000 0.267 352 T C 1.708 176.402 174.700 -0.010 0.000 1.059 352 T CA 1.231 63.315 62.100 -0.026 0.000 1.137 352 T CB -0.403 68.456 68.868 -0.016 0.000 0.879 352 T HN 0.398 nan 8.240 nan 0.000 0.467 353 K N 0.846 121.226 120.400 -0.034 0.000 2.009 353 K HA -0.044 4.275 4.320 -0.001 0.000 0.210 353 K C 2.226 178.835 176.600 0.014 0.000 1.049 353 K CA 1.471 57.745 56.287 -0.021 0.000 0.929 353 K CB -0.771 31.701 32.500 -0.046 0.000 0.714 353 K HN 0.228 nan 8.250 nan 0.000 0.440 354 V N 1.065 121.000 119.914 0.036 0.000 2.295 354 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 354 V C 2.183 178.417 176.094 0.234 0.000 1.049 354 V CA 1.687 64.053 62.300 0.110 0.000 1.024 354 V CB -0.397 31.510 31.823 0.141 0.000 0.648 354 V HN 0.302 nan 8.190 nan 0.000 0.447 355 L N 0.072 121.388 121.223 0.154 0.000 2.042 355 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 355 L C 2.757 179.718 176.870 0.152 0.000 1.076 355 L CA 1.645 56.569 54.840 0.139 0.000 0.749 355 L CB -0.871 41.180 42.059 -0.014 0.000 0.893 355 L HN 0.371 nan 8.230 nan 0.000 0.432 356 A N -0.061 122.815 122.820 0.093 0.000 1.883 356 A HA -0.294 4.026 4.320 -0.001 0.000 0.217 356 A C 2.225 179.849 177.584 0.067 0.000 1.186 356 A CA 2.088 54.170 52.037 0.075 0.000 0.624 356 A CB -0.589 18.439 19.000 0.048 0.000 0.822 356 A HN 0.453 nan 8.150 nan 0.000 0.444 357 E N -1.449 118.777 120.200 0.045 0.000 2.118 357 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 357 E C 1.670 178.243 176.600 -0.046 0.000 0.992 357 E CA 1.412 57.793 56.400 -0.031 0.000 0.804 357 E CB -0.218 29.422 29.700 -0.100 0.000 0.741 357 E HN 0.793 nan 8.360 nan 0.000 0.458 358 W N 0.416 121.672 121.300 -0.073 0.000 2.378 358 W HA -0.093 4.566 4.660 -0.001 0.000 0.313 358 W C 2.044 178.453 176.519 -0.184 0.000 1.197 358 W CA 0.823 58.104 57.345 -0.107 0.000 1.304 358 W CB -0.328 29.079 29.460 -0.088 0.000 1.148 358 W HN 0.096 nan 8.180 nan 0.000 0.494 359 L N -0.744 120.533 121.223 0.090 0.000 1.994 359 L HA -0.238 4.102 4.340 -0.001 0.000 0.208 359 L C 2.332 179.155 176.870 -0.078 0.000 1.071 359 L CA 1.773 56.550 54.840 -0.105 0.000 0.745 359 L CB -1.656 40.447 42.059 0.074 0.000 0.892 359 L HN -0.043 nan 8.230 nan 0.000 0.431 360 T N -0.016 114.552 114.554 0.024 0.000 2.699 360 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 360 T C 1.747 176.443 174.700 -0.007 0.000 1.036 360 T CA 1.505 63.627 62.100 0.035 0.000 1.147 360 T CB -0.608 68.276 68.868 0.026 0.000 0.862 360 T HN 0.594 nan 8.240 nan 0.000 0.446 361 G N 0.512 109.279 108.800 -0.055 0.000 2.498 361 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.219 361 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.219 361 G C 1.305 176.162 174.900 -0.072 0.000 1.119 361 G CA 0.268 45.320 45.100 -0.080 0.000 0.766 361 G HN 0.446 nan 8.290 nan 0.000 0.552 362 M N 0.046 119.572 119.600 -0.124 0.000 2.495 362 M HA 0.248 4.727 4.480 -0.001 0.000 0.237 362 M C 1.671 178.024 176.300 0.088 0.000 1.131 362 M CA 0.597 55.809 55.300 -0.146 0.000 1.032 362 M CB 0.674 32.928 32.600 -0.576 0.000 1.513 362 M HN 0.293 nan 8.290 nan 0.000 0.488 363 G N 0.682 109.554 108.800 0.121 0.000 2.136 363 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 363 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 363 G C -0.165 174.951 174.900 0.361 0.000 0.989 363 G CA -0.517 44.703 45.100 0.200 0.000 0.682 363 G HN 0.293 nan 8.290 nan 0.000 0.522 364 F N 1.411 121.390 119.950 0.049 0.000 2.459 364 F HA 0.414 4.941 4.527 -0.001 0.000 0.346 364 F C 0.773 176.601 175.800 0.047 0.000 1.128 364 F CA -1.415 56.617 58.000 0.053 0.000 1.268 364 F CB 0.580 39.622 39.000 0.070 0.000 1.161 364 F HN -0.025 nan 8.300 nan 0.000 0.583 365 D N 3.244 123.743 120.400 0.166 0.000 2.277 365 D HA 0.220 4.859 4.640 -0.001 0.000 0.249 365 D C 0.190 176.563 176.300 0.122 0.000 1.134 365 D CA 0.121 54.187 54.000 0.109 0.000 0.863 365 D CB 0.897 41.730 40.800 0.054 0.000 1.143 365 D HN 0.194 nan 8.370 nan 0.000 0.458 366 M N 3.765 123.432 119.600 0.111 0.000 2.986 366 M HA 0.172 4.652 4.480 -0.001 0.000 0.241 366 M C -1.636 174.711 176.300 0.079 0.000 1.191 366 M CA -1.561 53.803 55.300 0.106 0.000 1.143 366 M CB 0.958 33.620 32.600 0.104 0.000 1.242 366 M HN 0.113 nan 8.290 nan 0.000 0.543 367 P HA 0.006 nan 4.420 nan 0.000 0.218 367 P C 0.315 177.648 177.300 0.055 0.000 1.149 367 P CA 0.873 64.008 63.100 0.058 0.000 0.817 367 P CB 0.448 32.182 31.700 0.057 0.000 0.785 368 A N 0.012 122.873 122.820 0.067 0.000 2.340 368 A HA 0.547 4.866 4.320 -0.001 0.000 0.331 368 A C -0.006 177.616 177.584 0.063 0.000 1.140 368 A CA -0.405 51.667 52.037 0.058 0.000 0.801 368 A CB 0.506 19.541 19.000 0.059 0.000 1.234 368 A HN 0.050 nan 8.150 nan 0.000 0.469 369 T N 2.556 117.139 114.554 0.049 0.000 2.916 369 T HA 0.403 4.752 4.350 -0.001 0.000 0.303 369 T C -2.466 172.271 174.700 0.061 0.000 1.025 369 T CA -0.705 61.423 62.100 0.047 0.000 1.142 369 T CB 0.008 68.895 68.868 0.032 0.000 0.947 369 T HN 0.438 nan 8.240 nan 0.000 0.544 370 P HA 0.170 nan 4.420 nan 0.000 0.265 370 P C -0.649 176.704 177.300 0.088 0.000 1.193 370 P CA -0.369 62.786 63.100 0.093 0.000 0.765 370 P CB 0.336 32.079 31.700 0.072 0.000 0.823 371 V N 4.727 124.718 119.914 0.128 0.000 2.385 371 V HA 0.218 4.338 4.120 -0.001 0.000 0.269 371 V C 0.678 176.869 176.094 0.162 0.000 1.043 371 V CA -0.048 62.325 62.300 0.123 0.000 0.906 371 V CB 0.250 32.138 31.823 0.108 0.000 0.995 371 V HN 0.552 nan 8.190 nan 0.000 0.467 372 K N 5.003 125.484 120.400 0.135 0.000 2.316 372 K HA 0.852 5.172 4.320 -0.001 0.000 0.251 372 K C -1.244 175.521 176.600 0.275 0.000 0.934 372 K CA -0.705 55.697 56.287 0.191 0.000 0.802 372 K CB 2.559 35.102 32.500 0.072 0.000 1.171 372 K HN 0.472 nan 8.250 nan 0.000 0.426 373 V N -0.969 119.148 119.914 0.338 0.000 2.638 373 V HA 0.466 4.586 4.120 -0.001 0.000 0.306 373 V C -0.768 175.312 176.094 -0.023 0.000 1.052 373 V CA -1.051 61.364 62.300 0.192 0.000 0.885 373 V CB 1.536 33.407 31.823 0.080 0.000 0.999 373 V HN 0.927 nan 8.190 nan 0.000 0.424 374 K N 4.754 124.998 120.400 -0.259 0.000 2.363 374 K HA 0.347 4.666 4.320 -0.001 0.000 0.289 374 K C 0.740 177.126 176.600 -0.357 0.000 1.063 374 K CA 0.996 56.845 56.287 -0.731 0.000 0.967 374 K CB -0.403 31.792 32.500 -0.509 0.000 0.987 374 K HN 1.056 nan 8.250 nan 0.000 0.473 375 N N 0.815 119.313 118.700 -0.337 0.000 1.188 375 N HA -0.315 4.425 4.740 -0.001 0.000 0.128 375 N C -0.948 174.519 175.510 -0.070 0.000 0.759 375 N CA 1.388 54.350 53.050 -0.146 0.000 0.905 375 N CB -0.700 37.712 38.487 -0.125 0.000 1.156 375 N HN 0.235 nan 8.380 nan 0.000 0.553 376 V N 3.247 123.129 119.914 -0.053 0.000 2.408 376 V HA 0.315 4.434 4.120 -0.001 0.000 0.267 376 V C -1.688 174.369 176.094 -0.062 0.000 1.047 376 V CA -0.848 61.439 62.300 -0.021 0.000 0.937 376 V CB 0.678 32.496 31.823 -0.007 0.000 0.999 376 V HN 0.381 nan 8.190 nan 0.000 0.472 377 P HA 0.250 nan 4.420 nan 0.000 0.272 377 P C -0.139 176.947 177.300 -0.357 0.000 1.230 377 P CA -0.020 62.954 63.100 -0.210 0.000 0.788 377 P CB 0.677 32.254 31.700 -0.205 0.000 0.949 378 T N -3.399 110.889 114.554 -0.444 0.000 2.927 378 T HA 0.199 4.549 4.350 -0.001 0.000 0.286 378 T C 1.393 175.760 174.700 -0.555 0.000 1.040 378 T CA -0.373 61.504 62.100 -0.372 0.000 1.010 378 T CB 0.632 69.413 68.868 -0.145 0.000 1.177 378 T HN 0.594 nan 8.240 nan 0.000 0.546 379 H N 0.695 119.599 119.070 -0.277 0.000 2.353 379 H HA -0.146 4.410 4.556 -0.001 0.000 0.298 379 H C 1.953 177.245 175.328 -0.058 0.000 1.103 379 H CA 2.334 58.346 56.048 -0.060 0.000 1.293 379 H CB -0.773 29.007 29.762 0.031 0.000 1.372 379 H HN 0.751 nan 8.280 nan 0.000 0.501 380 A N 1.676 124.316 122.820 -0.300 0.000 1.883 380 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 380 A C 2.224 179.657 177.584 -0.251 0.000 1.186 380 A CA 1.787 53.623 52.037 -0.335 0.000 0.624 380 A CB -0.486 18.467 19.000 -0.079 0.000 0.822 380 A HN 0.578 nan 8.150 nan 0.000 0.444 381 D N -1.036 119.223 120.400 -0.235 0.000 2.149 381 D HA -0.175 4.465 4.640 -0.001 0.000 0.198 381 D C 1.702 177.954 176.300 -0.080 0.000 0.990 381 D CA 1.411 55.309 54.000 -0.169 0.000 0.839 381 D CB -0.461 40.213 40.800 -0.210 0.000 0.948 381 D HN 0.550 nan 8.370 nan 0.000 0.460 382 Y N 1.612 121.840 120.300 -0.121 0.000 2.165 382 Y HA -0.130 4.419 4.550 -0.001 0.000 0.286 382 Y C 2.449 178.247 175.900 -0.170 0.000 1.155 382 Y CA 0.469 58.491 58.100 -0.130 0.000 1.164 382 Y CB -0.603 37.799 38.460 -0.097 0.000 0.978 382 Y HN -0.067 nan 8.280 nan 0.000 0.513 383 E N 0.238 120.377 120.200 -0.101 0.000 2.051 383 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 383 E C 2.160 178.707 176.600 -0.089 0.000 0.991 383 E CA 1.038 57.352 56.400 -0.142 0.000 0.799 383 E CB -0.379 29.171 29.700 -0.250 0.000 0.748 383 E HN 0.581 nan 8.360 nan 0.000 0.449 384 Q N -0.017 119.737 119.800 -0.076 0.000 2.096 384 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 384 Q C 2.487 178.456 176.000 -0.051 0.000 0.982 384 Q CA 1.089 56.863 55.803 -0.049 0.000 0.850 384 Q CB -0.177 28.544 28.738 -0.027 0.000 0.901 384 Q HN 0.276 nan 8.270 nan 0.000 0.422 385 L N 0.837 122.033 121.223 -0.045 0.000 2.027 385 L HA -0.199 4.140 4.340 -0.001 0.000 0.206 385 L C 2.641 179.414 176.870 -0.162 0.000 1.074 385 L CA 1.228 56.011 54.840 -0.095 0.000 0.745 385 L CB -0.526 41.481 42.059 -0.087 0.000 0.898 385 L HN 0.177 nan 8.230 nan 0.000 0.433 386 K N -0.137 120.176 120.400 -0.145 0.000 2.074 386 K HA -0.212 4.108 4.320 -0.001 0.000 0.209 386 K C 1.942 178.436 176.600 -0.176 0.000 1.048 386 K CA 2.086 58.264 56.287 -0.181 0.000 0.926 386 K CB -0.254 32.170 32.500 -0.126 0.000 0.713 386 K HN 0.224 nan 8.250 nan 0.000 0.444 387 T N 1.838 116.320 114.554 -0.120 0.000 2.708 387 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 387 T C 1.772 176.410 174.700 -0.104 0.000 1.037 387 T CA 1.675 63.719 62.100 -0.093 0.000 1.146 387 T CB -0.159 68.673 68.868 -0.060 0.000 0.865 387 T HN 0.317 nan 8.240 nan 0.000 0.435 388 M N 0.873 120.410 119.600 -0.106 0.000 2.080 388 M HA -0.151 4.329 4.480 -0.001 0.000 0.260 388 M C 2.529 178.733 176.300 -0.160 0.000 1.068 388 M CA 1.981 57.229 55.300 -0.086 0.000 1.109 388 M CB -0.393 32.173 32.600 -0.056 0.000 1.342 388 M HN 0.323 nan 8.290 nan 0.000 0.405 389 A N -0.254 122.339 122.820 -0.377 0.000 1.940 389 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 389 A C 1.881 179.164 177.584 -0.502 0.000 1.176 389 A CA 1.975 53.484 52.037 -0.880 0.000 0.631 389 A CB -0.782 17.518 19.000 -1.166 0.000 0.814 389 A HN 0.718 nan 8.150 nan 0.000 0.446 390 Q N -1.250 118.389 119.800 -0.269 0.000 2.083 390 Q HA -0.096 4.243 4.340 -0.001 0.000 0.198 390 Q C 2.240 178.211 176.000 -0.048 0.000 0.969 390 Q CA 1.801 57.526 55.803 -0.131 0.000 0.838 390 Q CB -0.232 28.446 28.738 -0.099 0.000 0.900 390 Q HN 0.699 nan 8.270 nan 0.000 0.436 391 T N 1.174 115.706 114.554 -0.037 0.000 2.622 391 T HA -0.169 4.181 4.350 -0.001 0.000 0.266 391 T C 1.831 176.562 174.700 0.052 0.000 1.047 391 T CA 1.301 63.406 62.100 0.009 0.000 1.159 391 T CB -0.288 68.587 68.868 0.012 0.000 0.863 391 T HN 0.188 nan 8.240 nan 0.000 0.422 392 I N 1.353 121.980 120.570 0.095 0.000 2.163 392 I HA -0.209 3.960 4.170 -0.001 0.000 0.243 392 I C 2.907 179.143 176.117 0.199 0.000 1.085 392 I CA 1.264 62.670 61.300 0.178 0.000 1.347 392 I CB -0.487 37.703 38.000 0.317 0.000 1.044 392 I HN 0.202 nan 8.210 nan 0.000 0.408 393 A N 0.390 123.365 122.820 0.259 0.000 1.940 393 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 393 A C 2.356 180.002 177.584 0.103 0.000 1.176 393 A CA 1.738 53.905 52.037 0.217 0.000 0.631 393 A CB -0.588 18.543 19.000 0.218 0.000 0.814 393 A HN 0.284 nan 8.150 nan 0.000 0.446 394 R N -0.519 120.022 120.500 0.068 0.000 2.073 394 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 394 R C 2.429 178.753 176.300 0.041 0.000 1.134 394 R CA 1.547 57.672 56.100 0.042 0.000 0.952 394 R CB -0.475 29.841 30.300 0.026 0.000 0.850 394 R HN 0.494 nan 8.270 nan 0.000 0.433 395 A N 0.662 123.512 122.820 0.049 0.000 1.933 395 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 395 A C 2.131 179.735 177.584 0.034 0.000 1.175 395 A CA 1.163 53.224 52.037 0.040 0.000 0.628 395 A CB -0.655 18.372 19.000 0.045 0.000 0.814 395 A HN 0.358 nan 8.150 nan 0.000 0.444 396 L N -0.795 120.455 121.223 0.045 0.000 1.970 396 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 396 L C 2.617 179.500 176.870 0.022 0.000 1.071 396 L CA 2.305 57.161 54.840 0.028 0.000 0.751 396 L CB -0.437 41.644 42.059 0.036 0.000 0.889 396 L HN 0.394 nan 8.230 nan 0.000 0.432 397 K N -0.496 119.923 120.400 0.031 0.000 2.034 397 K HA -0.267 4.053 4.320 -0.001 0.000 0.214 397 K C 2.061 178.670 176.600 0.016 0.000 1.051 397 K CA 1.913 58.214 56.287 0.024 0.000 0.931 397 K CB -0.420 32.097 32.500 0.027 0.000 0.715 397 K HN 0.469 nan 8.250 nan 0.000 0.446 398 A N 1.356 124.186 122.820 0.017 0.000 1.869 398 A HA -0.332 3.988 4.320 -0.001 0.000 0.218 398 A C 2.035 179.625 177.584 0.009 0.000 1.203 398 A CA 2.326 54.371 52.037 0.013 0.000 0.638 398 A CB -0.644 18.364 19.000 0.014 0.000 0.831 398 A HN 0.260 nan 8.150 nan 0.000 0.450 399 K N -0.664 119.741 120.400 0.007 0.000 2.113 399 K HA -0.071 4.249 4.320 -0.001 0.000 0.208 399 K C 1.665 178.265 176.600 0.000 0.000 1.047 399 K CA 1.505 57.793 56.287 0.002 0.000 0.928 399 K CB -0.330 32.168 32.500 -0.004 0.000 0.716 399 K HN 0.545 nan 8.250 nan 0.000 0.446 400 L N -0.348 120.877 121.223 0.002 0.000 2.552 400 L HA 0.023 4.363 4.340 -0.001 0.000 0.227 400 L C 0.710 177.582 176.870 0.003 0.000 1.146 400 L CA -0.022 54.819 54.840 0.002 0.000 0.858 400 L CB -0.030 42.031 42.059 0.004 0.000 0.969 400 L HN 0.065 nan 8.230 nan 0.000 0.451 401 A N 0.702 123.525 122.820 0.004 0.000 3.173 401 A HA 0.641 4.961 4.320 -0.001 0.000 0.304 401 A C 0.795 178.381 177.584 0.003 0.000 1.318 401 A CA 0.244 52.283 52.037 0.004 0.000 1.069 401 A CB -0.350 18.653 19.000 0.006 0.000 1.147 401 A HN 0.327 nan 8.150 nan 0.000 0.547 402 A N 0.000 122.821 122.820 0.001 0.000 2.254 402 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 402 A CA 0.000 52.037 52.037 0.001 0.000 0.836 402 A CB 0.000 19.001 19.000 0.001 0.000 0.831 402 A HN 0.000 nan 8.150 nan 0.000 0.486