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 1yru_1_A DATA FIRST_RESID 7 DATA SEQUENCE AGYANAADRE SGIPAAVLDG IKAVAKEKNA TLMFRLVNPH STSLIAEGVA DATA SEQUENCE TKGLGVHAKS SDWGLQAGYI PVNPNLSKLF GRAPEVIARA DNDVNSSLAH DATA SEQUENCE GHTAVDLTLS KERLDYLRQA GLVTGMADGV VASNHAGYEQ FEFRVKETSD DATA SEQUENCE GRYAVQYRRK GGDDFEAVKV IGNAAGIPLT ADIDMFAIMP HLSNFRDSAR DATA SEQUENCE SSVTSGDSVT DYLARTRRAX XXXXXXLDRE RIDLLWKIAR AGARSAVGTE DATA SEQUENCE ARRQFRYDGD MNIGVITDFE LEVRNALNRR AHAVGAQDVV QHGTEQNNPF DATA SEQUENCE PEADEKIFVV SATGESQMLT RGQLKEYIGQ QRGEGYVFYE NRAYGVAGKS DATA SEQUENCE LFDDGLGA 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.568 177.584 -0.026 0.000 1.274 7 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 7 A CB 0.000 19.008 19.000 0.013 0.000 0.831 8 G N -0.652 108.115 108.800 -0.055 0.000 2.603 8 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.245 8 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.245 8 G C -0.164 174.727 174.900 -0.016 0.000 1.195 8 G CA -0.057 44.957 45.100 -0.143 0.000 0.953 8 G HN 0.958 nan 8.290 nan 0.000 0.566 9 Y N 2.027 122.316 120.300 -0.018 0.000 2.383 9 Y HA 0.459 5.008 4.550 -0.001 0.000 0.344 9 Y C 1.352 177.250 175.900 -0.003 0.000 0.986 9 Y CA -0.176 57.914 58.100 -0.017 0.000 1.175 9 Y CB 1.473 39.914 38.460 -0.031 0.000 1.152 9 Y HN 0.780 nan 8.280 nan 0.000 0.511 10 A N 4.112 127.027 122.820 0.158 0.000 2.348 10 A HA 0.156 4.476 4.320 -0.001 0.000 0.224 10 A C 0.247 177.865 177.584 0.057 0.000 1.227 10 A CA 0.015 52.106 52.037 0.090 0.000 0.885 10 A CB -0.219 18.823 19.000 0.070 0.000 0.933 10 A HN 0.899 nan 8.150 nan 0.000 0.506 11 N N -3.498 115.228 118.700 0.042 0.000 3.339 11 N HA 0.350 5.090 4.740 -0.001 0.000 0.275 11 N C 0.825 176.311 175.510 -0.040 0.000 1.514 11 N CA -0.193 52.862 53.050 0.008 0.000 0.879 11 N CB 0.674 39.173 38.487 0.019 0.000 1.557 11 N HN -0.051 nan 8.380 nan 0.000 0.524 12 A N 0.496 123.291 122.820 -0.041 0.000 1.877 12 A HA 0.015 4.334 4.320 -0.001 0.000 0.216 12 A C 2.333 179.860 177.584 -0.095 0.000 1.186 12 A CA 2.732 54.725 52.037 -0.074 0.000 0.620 12 A CB -1.401 17.569 19.000 -0.050 0.000 0.822 12 A HN 0.830 nan 8.150 nan 0.000 0.443 13 A N 0.050 122.855 122.820 -0.024 0.000 1.892 13 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 13 A C 1.809 179.363 177.584 -0.049 0.000 1.188 13 A CA 2.146 54.207 52.037 0.040 0.000 0.631 13 A CB -0.810 18.297 19.000 0.177 0.000 0.822 13 A HN 0.490 nan 8.150 nan 0.000 0.447 14 D N -0.467 119.923 120.400 -0.017 0.000 2.106 14 D HA -0.169 4.471 4.640 -0.001 0.000 0.191 14 D C 2.084 178.023 176.300 -0.601 0.000 0.997 14 D CA 1.602 55.489 54.000 -0.189 0.000 0.834 14 D CB -0.337 40.444 40.800 -0.033 0.000 0.956 14 D HN 0.472 nan 8.370 nan 0.000 0.448 15 R N 0.424 120.527 120.500 -0.661 0.000 2.280 15 R HA 0.022 4.362 4.340 -0.001 0.000 0.207 15 R C 1.831 177.848 176.300 -0.471 0.000 1.043 15 R CA 0.585 56.200 56.100 -0.808 0.000 1.006 15 R CB 0.065 30.032 30.300 -0.555 0.000 0.885 15 R HN 0.345 nan 8.270 nan 0.000 0.467 16 E N -0.309 119.672 120.200 -0.366 0.000 2.447 16 E HA -0.031 4.318 4.350 -0.001 0.000 0.195 16 E C 1.445 177.852 176.600 -0.322 0.000 1.028 16 E CA 0.708 56.949 56.400 -0.265 0.000 0.876 16 E CB 0.438 30.036 29.700 -0.169 0.000 0.885 16 E HN 0.289 nan 8.360 nan 0.000 0.500 17 S N 0.028 115.420 115.700 -0.514 0.000 2.453 17 S HA -0.002 4.467 4.470 -0.001 0.000 0.231 17 S C 1.875 176.224 174.600 -0.418 0.000 1.005 17 S CA 0.722 58.534 58.200 -0.646 0.000 0.949 17 S CB -0.150 62.203 63.200 -1.412 0.000 0.774 17 S HN 0.359 nan 8.310 nan 0.000 0.510 18 G N 0.788 109.385 108.800 -0.338 0.000 2.184 18 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.264 18 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.264 18 G C 0.038 174.817 174.900 -0.201 0.000 0.975 18 G CA 0.397 45.363 45.100 -0.223 0.000 0.642 18 G HN 0.611 nan 8.290 nan 0.000 0.536 19 I N 2.303 122.716 120.570 -0.262 0.000 2.395 19 I HA 0.309 4.479 4.170 -0.001 0.000 0.289 19 I C -1.783 174.314 176.117 -0.032 0.000 1.023 19 I CA -2.361 58.825 61.300 -0.191 0.000 1.350 19 I CB 1.270 39.091 38.000 -0.298 0.000 1.409 19 I HN -0.134 nan 8.210 nan 0.000 0.507 20 P HA 0.000 nan 4.420 nan 0.000 0.265 20 P C 0.383 177.621 177.300 -0.104 0.000 1.193 20 P CA -0.009 63.067 63.100 -0.039 0.000 0.765 20 P CB 0.854 32.500 31.700 -0.090 0.000 0.823 21 A N 4.634 127.250 122.820 -0.341 0.000 1.909 21 A HA -0.320 3.999 4.320 -0.001 0.000 0.221 21 A C 2.152 179.557 177.584 -0.298 0.000 1.223 21 A CA 2.790 54.433 52.037 -0.657 0.000 0.658 21 A CB -1.771 16.619 19.000 -1.017 0.000 0.831 21 A HN 0.568 nan 8.150 nan 0.000 0.462 22 A N -1.357 121.339 122.820 -0.208 0.000 1.969 22 A HA 0.124 4.444 4.320 -0.001 0.000 0.218 22 A C 2.201 179.731 177.584 -0.090 0.000 1.169 22 A CA 1.566 53.525 52.037 -0.129 0.000 0.635 22 A CB -0.690 18.248 19.000 -0.103 0.000 0.810 22 A HN 0.443 nan 8.150 nan 0.000 0.445 23 V N -0.202 119.657 119.914 -0.091 0.000 2.427 23 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 23 V C 2.414 178.470 176.094 -0.063 0.000 1.051 23 V CA 1.709 63.963 62.300 -0.077 0.000 1.048 23 V CB -0.499 31.269 31.823 -0.092 0.000 0.666 23 V HN 0.637 nan 8.190 nan 0.000 0.456 24 L N -0.366 120.822 121.223 -0.060 0.000 2.141 24 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 24 L C 2.251 179.128 176.870 0.012 0.000 1.094 24 L CA 1.508 56.338 54.840 -0.017 0.000 0.763 24 L CB -0.357 41.728 42.059 0.045 0.000 0.908 24 L HN 0.368 nan 8.230 nan 0.000 0.437 25 D N -0.080 120.311 120.400 -0.015 0.000 2.097 25 D HA -0.157 4.483 4.640 -0.001 0.000 0.195 25 D C 2.002 178.306 176.300 0.006 0.000 0.989 25 D CA 1.489 55.486 54.000 -0.005 0.000 0.827 25 D CB -0.370 40.412 40.800 -0.031 0.000 0.966 25 D HN 0.428 nan 8.370 nan 0.000 0.456 26 G N 0.813 109.611 108.800 -0.004 0.000 2.432 26 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.219 26 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.219 26 G C 1.704 176.623 174.900 0.031 0.000 1.135 26 G CA 0.187 45.291 45.100 0.007 0.000 0.767 26 G HN 0.238 nan 8.290 nan 0.000 0.550 27 I N 0.419 121.012 120.570 0.038 0.000 2.226 27 I HA -0.142 4.028 4.170 -0.001 0.000 0.245 27 I C 2.684 178.861 176.117 0.101 0.000 1.100 27 I CA 1.235 62.587 61.300 0.087 0.000 1.374 27 I CB -0.434 37.607 38.000 0.069 0.000 1.057 27 I HN 0.204 nan 8.210 nan 0.000 0.413 28 K N 1.015 121.461 120.400 0.077 0.000 2.097 28 K HA -0.092 4.228 4.320 -0.001 0.000 0.205 28 K C 2.247 178.884 176.600 0.061 0.000 1.050 28 K CA 1.425 57.755 56.287 0.072 0.000 0.938 28 K CB -0.139 32.398 32.500 0.062 0.000 0.718 28 K HN 0.277 nan 8.250 nan 0.000 0.442 29 A N 0.990 123.840 122.820 0.049 0.000 1.930 29 A HA -0.080 4.240 4.320 -0.001 0.000 0.217 29 A C 2.312 179.925 177.584 0.048 0.000 1.175 29 A CA 1.068 53.129 52.037 0.041 0.000 0.627 29 A CB -0.416 18.600 19.000 0.027 0.000 0.815 29 A HN 0.058 nan 8.150 nan 0.000 0.443 30 V N -0.268 119.679 119.914 0.055 0.000 2.548 30 V HA -0.176 3.944 4.120 -0.001 0.000 0.249 30 V C 2.988 179.128 176.094 0.076 0.000 1.055 30 V CA 1.629 63.961 62.300 0.053 0.000 1.065 30 V CB -0.874 30.979 31.823 0.051 0.000 0.681 30 V HN 0.597 nan 8.190 nan 0.000 0.462 31 A N -0.196 122.683 122.820 0.097 0.000 1.933 31 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 31 A C 2.285 179.938 177.584 0.115 0.000 1.175 31 A CA 1.661 53.770 52.037 0.120 0.000 0.628 31 A CB -0.296 18.772 19.000 0.114 0.000 0.814 31 A HN 0.538 nan 8.150 nan 0.000 0.444 32 K N -0.700 119.751 120.400 0.085 0.000 2.116 32 K HA -0.060 4.260 4.320 -0.001 0.000 0.203 32 K C 1.910 178.554 176.600 0.074 0.000 1.052 32 K CA 1.220 57.552 56.287 0.076 0.000 0.952 32 K CB -0.089 32.443 32.500 0.053 0.000 0.729 32 K HN 0.563 nan 8.250 nan 0.000 0.446 33 E N 1.192 121.430 120.200 0.062 0.000 2.110 33 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 33 E C 1.267 177.906 176.600 0.065 0.000 0.988 33 E CA 1.168 57.597 56.400 0.049 0.000 0.804 33 E CB 0.277 29.996 29.700 0.033 0.000 0.745 33 E HN 0.130 nan 8.360 nan 0.000 0.458 34 K N 0.042 120.499 120.400 0.095 0.000 2.358 34 K HA 0.086 4.406 4.320 -0.001 0.000 0.197 34 K C -0.310 176.445 176.600 0.259 0.000 1.025 34 K CA -0.083 56.292 56.287 0.148 0.000 1.104 34 K CB 0.099 32.646 32.500 0.079 0.000 0.855 34 K HN 0.133 nan 8.250 nan 0.000 0.531 35 N N 1.093 119.915 118.700 0.204 0.000 2.614 35 N HA -0.239 4.501 4.740 -0.001 0.000 0.276 35 N C -1.457 174.298 175.510 0.409 0.000 1.119 35 N CA 0.096 53.293 53.050 0.245 0.000 0.742 35 N CB -0.387 38.186 38.487 0.144 0.000 0.900 35 N HN 0.315 nan 8.380 nan 0.000 0.549 36 A N 1.432 124.479 122.820 0.379 0.000 2.566 36 A HA 0.509 4.829 4.320 -0.001 0.000 0.297 36 A C -0.252 177.454 177.584 0.205 0.000 1.059 36 A CA -0.471 51.801 52.037 0.392 0.000 0.691 36 A CB 1.674 20.966 19.000 0.487 0.000 1.282 36 A HN 0.207 nan 8.150 nan 0.000 0.401 37 T N 2.446 117.070 114.554 0.117 0.000 2.794 37 T HA 0.516 4.865 4.350 -0.001 0.000 0.296 37 T C -0.260 174.483 174.700 0.072 0.000 0.949 37 T CA 0.322 62.443 62.100 0.035 0.000 1.101 37 T CB -0.289 68.576 68.868 -0.006 0.000 0.905 37 T HN 0.393 nan 8.240 nan 0.000 0.516 38 L N 4.859 126.107 121.223 0.042 0.000 2.313 38 L HA 0.572 4.911 4.340 -0.001 0.000 0.283 38 L C -0.115 176.694 176.870 -0.101 0.000 1.013 38 L CA -0.600 54.230 54.840 -0.015 0.000 0.816 38 L CB 1.396 43.530 42.059 0.126 0.000 1.236 38 L HN 0.448 nan 8.230 nan 0.000 0.419 39 M N 3.603 123.045 119.600 -0.263 0.000 2.383 39 M HA 0.569 5.049 4.480 -0.001 0.000 0.325 39 M C -1.327 174.816 176.300 -0.262 0.000 1.092 39 M CA -0.297 54.926 55.300 -0.129 0.000 0.961 39 M CB 2.138 34.767 32.600 0.048 0.000 1.672 39 M HN 0.259 nan 8.290 nan 0.000 0.438 40 F N 0.506 120.556 119.950 0.166 0.000 2.588 40 F HA 0.597 5.124 4.527 -0.001 0.000 0.314 40 F C 0.150 176.062 175.800 0.187 0.000 1.069 40 F CA -0.967 57.166 58.000 0.221 0.000 0.931 40 F CB 1.512 40.671 39.000 0.265 0.000 1.260 40 F HN 0.414 nan 8.300 nan 0.000 0.465 41 R N 1.426 122.166 120.500 0.400 0.000 2.490 41 R HA 0.458 4.798 4.340 -0.001 0.000 0.278 41 R C -0.646 175.762 176.300 0.180 0.000 1.069 41 R CA -0.807 55.443 56.100 0.249 0.000 1.080 41 R CB 0.713 31.159 30.300 0.243 0.000 1.030 41 R HN 0.561 nan 8.270 nan 0.000 0.491 42 L N 2.208 123.484 121.223 0.088 0.000 2.525 42 L HA -0.006 4.334 4.340 -0.001 0.000 0.278 42 L C 0.051 176.912 176.870 -0.015 0.000 1.218 42 L CA 0.113 54.953 54.840 0.000 0.000 0.878 42 L CB 0.280 42.322 42.059 -0.029 0.000 1.127 42 L HN 0.283 nan 8.230 nan 0.000 0.492 43 V N 3.599 123.466 119.914 -0.078 0.000 2.465 43 V HA 0.090 4.209 4.120 -0.001 0.000 0.279 43 V C 0.593 176.632 176.094 -0.091 0.000 1.045 43 V CA -0.690 61.565 62.300 -0.074 0.000 0.938 43 V CB 1.384 33.142 31.823 -0.110 0.000 0.986 43 V HN 0.731 nan 8.190 nan 0.000 0.467 44 N N 7.540 126.195 118.700 -0.076 0.000 2.412 44 N HA 0.030 4.769 4.740 -0.001 0.000 0.258 44 N C -1.365 174.066 175.510 -0.132 0.000 1.236 44 N CA -1.055 51.932 53.050 -0.106 0.000 0.882 44 N CB 1.599 40.038 38.487 -0.080 0.000 1.066 44 N HN 0.350 nan 8.380 nan 0.000 0.465 45 P HA -0.104 nan 4.420 nan 0.000 0.225 45 P C 0.383 177.663 177.300 -0.033 0.000 1.148 45 P CA 1.211 64.242 63.100 -0.114 0.000 0.779 45 P CB 0.061 31.709 31.700 -0.087 0.000 0.780 46 H N -1.006 118.059 119.070 -0.009 0.000 2.563 46 H HA 0.169 4.724 4.556 -0.001 0.000 0.272 46 H C 1.598 176.833 175.328 -0.155 0.000 1.005 46 H CA 0.460 56.497 56.048 -0.019 0.000 1.171 46 H CB -0.338 29.443 29.762 0.033 0.000 1.351 46 H HN 0.156 nan 8.280 nan 0.000 0.602 47 S N -0.947 114.713 115.700 -0.066 0.000 2.497 47 S HA -0.026 4.444 4.470 -0.001 0.000 0.221 47 S C 2.015 176.508 174.600 -0.177 0.000 1.037 47 S CA 0.376 58.490 58.200 -0.143 0.000 0.920 47 S CB 0.377 63.505 63.200 -0.121 0.000 0.800 47 S HN 0.387 nan 8.310 nan 0.000 0.505 48 T N 2.129 116.584 114.554 -0.164 0.000 2.594 48 T HA -0.213 4.136 4.350 -0.001 0.000 0.266 48 T C 1.968 176.556 174.700 -0.186 0.000 1.070 48 T CA 2.100 64.106 62.100 -0.157 0.000 1.166 48 T CB -0.722 68.066 68.868 -0.132 0.000 0.862 48 T HN 0.337 nan 8.240 nan 0.000 0.436 49 S N 0.413 115.946 115.700 -0.279 0.000 2.399 49 S HA 0.053 4.523 4.470 -0.001 0.000 0.231 49 S C 1.951 176.429 174.600 -0.203 0.000 1.022 49 S CA 0.691 58.728 58.200 -0.271 0.000 0.983 49 S CB -0.438 62.498 63.200 -0.441 0.000 0.803 49 S HN 0.368 nan 8.310 nan 0.000 0.480 50 L N 0.336 121.426 121.223 -0.221 0.000 2.109 50 L HA 0.031 4.371 4.340 -0.001 0.000 0.207 50 L C 2.068 178.851 176.870 -0.145 0.000 1.086 50 L CA 0.930 55.654 54.840 -0.194 0.000 0.760 50 L CB -0.436 41.440 42.059 -0.306 0.000 0.910 50 L HN 0.316 nan 8.230 nan 0.000 0.437 51 I N 0.115 120.599 120.570 -0.143 0.000 2.439 51 I HA -0.201 3.969 4.170 -0.001 0.000 0.251 51 I C 2.727 178.790 176.117 -0.090 0.000 1.139 51 I CA 0.890 62.125 61.300 -0.108 0.000 1.438 51 I CB -0.289 37.646 38.000 -0.108 0.000 1.085 51 I HN 0.170 nan 8.210 nan 0.000 0.427 52 A N 0.942 123.703 122.820 -0.099 0.000 1.969 52 A HA -0.186 4.134 4.320 -0.001 0.000 0.218 52 A C 1.898 179.445 177.584 -0.062 0.000 1.169 52 A CA 1.489 53.476 52.037 -0.084 0.000 0.635 52 A CB -0.500 18.444 19.000 -0.093 0.000 0.810 52 A HN 0.634 nan 8.150 nan 0.000 0.445 53 E N -1.059 119.107 120.200 -0.056 0.000 2.423 53 E HA 0.396 4.745 4.350 -0.001 0.000 0.198 53 E C 0.706 177.297 176.600 -0.015 0.000 1.038 53 E CA 0.193 56.575 56.400 -0.030 0.000 1.011 53 E CB -0.667 29.020 29.700 -0.023 0.000 1.118 53 E HN 0.675 nan 8.360 nan 0.000 0.451 54 G N 0.673 109.461 108.800 -0.020 0.000 2.160 54 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.251 54 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.251 54 G C 0.262 175.163 174.900 0.002 0.000 1.008 54 G CA 0.247 45.346 45.100 -0.001 0.000 0.724 54 G HN 0.276 nan 8.290 nan 0.000 0.514 55 V N 0.611 120.512 119.914 -0.021 0.000 2.775 55 V HA 0.608 4.728 4.120 -0.001 0.000 0.299 55 V C 1.275 177.356 176.094 -0.022 0.000 1.062 55 V CA 0.039 62.330 62.300 -0.015 0.000 1.063 55 V CB 1.386 33.169 31.823 -0.067 0.000 0.994 55 V HN 1.111 nan 8.190 nan 0.000 0.483 56 A N 3.499 126.321 122.820 0.003 0.000 2.386 56 A HA 0.522 4.841 4.320 -0.001 0.000 0.248 56 A C 0.336 177.906 177.584 -0.023 0.000 1.082 56 A CA -0.065 51.975 52.037 0.006 0.000 0.789 56 A CB 0.161 19.182 19.000 0.035 0.000 1.025 56 A HN 0.789 nan 8.150 nan 0.000 0.490 57 T N 2.029 116.576 114.554 -0.012 0.000 2.794 57 T HA 0.434 4.784 4.350 -0.001 0.000 0.280 57 T C 0.129 174.828 174.700 -0.001 0.000 0.987 57 T CA -0.566 61.521 62.100 -0.021 0.000 0.993 57 T CB 0.765 69.619 68.868 -0.024 0.000 0.939 57 T HN 0.744 nan 8.240 nan 0.000 0.449 58 K N 1.894 122.286 120.400 -0.013 0.000 2.202 58 K HA 0.663 4.983 4.320 -0.001 0.000 0.264 58 K C 0.524 177.150 176.600 0.042 0.000 1.010 58 K CA -0.819 55.464 56.287 -0.007 0.000 0.940 58 K CB 0.668 33.138 32.500 -0.050 0.000 0.983 58 K HN 0.558 nan 8.250 nan 0.000 0.475 59 G N 0.980 109.814 108.800 0.055 0.000 2.613 59 G HA2 0.273 4.232 3.960 -0.001 0.000 0.303 59 G HA3 0.273 4.232 3.960 -0.001 0.000 0.303 59 G C 0.513 175.444 174.900 0.052 0.000 1.312 59 G CA -1.186 43.969 45.100 0.093 0.000 1.036 59 G HN 0.613 nan 8.290 nan 0.000 0.513 60 L N 0.613 121.856 121.223 0.034 0.000 2.549 60 L HA 0.032 4.371 4.340 -0.001 0.000 0.229 60 L C 2.811 179.600 176.870 -0.134 0.000 1.158 60 L CA 0.756 55.569 54.840 -0.045 0.000 0.842 60 L CB -0.428 41.582 42.059 -0.081 0.000 0.952 60 L HN 0.674 nan 8.230 nan 0.000 0.452 61 G N 0.014 108.747 108.800 -0.112 0.000 2.414 61 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.215 61 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.215 61 G C 0.784 175.415 174.900 -0.449 0.000 1.188 61 G CA -0.017 44.972 45.100 -0.184 0.000 0.783 61 G HN 0.123 nan 8.290 nan 0.000 0.537 62 V N 2.575 122.324 119.914 -0.274 0.000 2.425 62 V HA 0.102 4.221 4.120 -0.001 0.000 0.276 62 V C 0.455 176.366 176.094 -0.304 0.000 1.017 62 V CA 0.105 62.220 62.300 -0.309 0.000 1.062 62 V CB 0.316 31.987 31.823 -0.254 0.000 0.997 62 V HN 0.461 nan 8.190 nan 0.000 0.476 63 H N 3.148 122.202 119.070 -0.027 0.000 2.528 63 H HA 0.438 4.994 4.556 -0.001 0.000 0.282 63 H C 0.860 176.170 175.328 -0.029 0.000 1.097 63 H CA 0.195 56.221 56.048 -0.036 0.000 1.121 63 H CB 0.394 30.130 29.762 -0.043 0.000 1.590 63 H HN 0.669 nan 8.280 nan 0.000 0.553 64 A N 1.853 124.695 122.820 0.037 0.000 2.425 64 A HA 0.238 4.558 4.320 -0.001 0.000 0.249 64 A C 0.450 178.044 177.584 0.017 0.000 1.084 64 A CA -0.459 51.592 52.037 0.023 0.000 0.781 64 A CB 0.728 19.720 19.000 -0.013 0.000 1.019 64 A HN 0.015 nan 8.150 nan 0.000 0.490 65 K N 1.920 122.335 120.400 0.025 0.000 2.322 65 K HA 0.250 4.570 4.320 -0.001 0.000 0.283 65 K C 0.873 177.478 176.600 0.008 0.000 1.042 65 K CA 0.132 56.435 56.287 0.027 0.000 0.958 65 K CB 1.006 33.534 32.500 0.046 0.000 0.984 65 K HN 0.857 nan 8.250 nan 0.000 0.473 66 S N 0.693 116.397 115.700 0.006 0.000 2.652 66 S HA 0.323 4.792 4.470 -0.001 0.000 0.267 66 S C 0.261 174.844 174.600 -0.029 0.000 1.201 66 S CA -0.615 57.575 58.200 -0.016 0.000 0.996 66 S CB 1.195 64.388 63.200 -0.012 0.000 1.054 66 S HN 0.454 nan 8.310 nan 0.000 0.561 67 S N -0.325 115.330 115.700 -0.076 0.000 2.532 67 S HA 0.497 4.966 4.470 -0.001 0.000 0.301 67 S C -1.033 173.515 174.600 -0.086 0.000 1.083 67 S CA -0.558 57.546 58.200 -0.160 0.000 1.025 67 S CB 1.112 64.081 63.200 -0.384 0.000 1.056 67 S HN 0.816 nan 8.310 nan 0.000 0.494 68 D N 2.349 122.742 120.400 -0.013 0.000 2.571 68 D HA 0.223 4.863 4.640 -0.001 0.000 0.239 68 D C -0.015 176.365 176.300 0.134 0.000 1.267 68 D CA -0.390 53.698 54.000 0.147 0.000 0.823 68 D CB -0.197 40.758 40.800 0.257 0.000 1.056 68 D HN 0.581 nan 8.370 nan 0.000 0.494 69 W N -0.680 120.496 121.300 -0.206 0.000 3.146 69 W HA 0.519 5.178 4.660 -0.001 0.000 0.319 69 W C 0.102 176.430 176.519 -0.318 0.000 1.258 69 W CA -0.885 56.266 57.345 -0.323 0.000 1.189 69 W CB 0.600 29.637 29.460 -0.704 0.000 1.412 69 W HN 0.270 nan 8.180 nan 0.000 0.567 70 G N 0.618 109.454 108.800 0.060 0.000 2.796 70 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.226 70 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.226 70 G C 0.085 174.809 174.900 -0.294 0.000 1.381 70 G CA 0.085 45.112 45.100 -0.123 0.000 0.867 70 G HN 0.875 nan 8.290 nan 0.000 0.552 71 L N 0.828 121.847 121.223 -0.340 0.000 2.456 71 L HA -0.031 4.308 4.340 -0.001 0.000 0.224 71 L C 2.918 179.650 176.870 -0.229 0.000 1.148 71 L CA 1.998 56.701 54.840 -0.228 0.000 0.825 71 L CB -0.249 41.709 42.059 -0.169 0.000 0.937 71 L HN 0.745 nan 8.230 nan 0.000 0.450 72 Q N 0.553 120.130 119.800 -0.372 0.000 2.403 72 Q HA 0.151 4.490 4.340 -0.001 0.000 0.203 72 Q C 0.776 176.669 176.000 -0.179 0.000 0.932 72 Q CA 0.378 55.998 55.803 -0.304 0.000 0.945 72 Q CB -0.269 28.200 28.738 -0.449 0.000 1.045 72 Q HN 0.295 nan 8.270 nan 0.000 0.511 73 A N 0.882 123.568 122.820 -0.224 0.000 2.566 73 A HA 0.382 4.702 4.320 -0.001 0.000 0.245 73 A C 1.362 178.916 177.584 -0.049 0.000 1.056 73 A CA 1.007 52.938 52.037 -0.176 0.000 0.757 73 A CB -0.622 18.216 19.000 -0.270 0.000 0.979 73 A HN 0.830 nan 8.150 nan 0.000 0.508 74 G N 1.225 109.996 108.800 -0.048 0.000 2.258 74 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.233 74 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.233 74 G C 0.162 174.916 174.900 -0.244 0.000 1.006 74 G CA 0.519 45.546 45.100 -0.123 0.000 0.620 74 G HN 0.817 nan 8.290 nan 0.000 0.511 75 Y N -0.127 120.105 120.300 -0.114 0.000 2.496 75 Y HA 0.749 5.298 4.550 -0.001 0.000 0.325 75 Y C 0.995 176.821 175.900 -0.123 0.000 1.271 75 Y CA -0.887 57.146 58.100 -0.111 0.000 1.368 75 Y CB 0.884 39.270 38.460 -0.123 0.000 1.415 75 Y HN 0.062 nan 8.280 nan 0.000 0.527 76 I N 4.063 124.680 120.570 0.078 0.000 2.428 76 I HA 0.253 4.422 4.170 -0.001 0.000 0.279 76 I C -2.470 173.625 176.117 -0.035 0.000 1.040 76 I CA -2.251 59.043 61.300 -0.011 0.000 1.171 76 I CB 1.106 39.087 38.000 -0.031 0.000 1.312 76 I HN 0.216 nan 8.210 nan 0.000 0.470 77 P HA 0.021 nan 4.420 nan 0.000 0.267 77 P C 0.969 178.217 177.300 -0.087 0.000 1.205 77 P CA 0.032 63.053 63.100 -0.132 0.000 0.765 77 P CB 1.603 33.171 31.700 -0.220 0.000 0.828 78 V N 2.153 122.021 119.914 -0.077 0.000 2.427 78 V HA -0.128 3.992 4.120 -0.001 0.000 0.248 78 V C 1.490 177.571 176.094 -0.022 0.000 1.051 78 V CA 1.391 63.671 62.300 -0.033 0.000 1.048 78 V CB -1.067 30.748 31.823 -0.013 0.000 0.666 78 V HN 0.653 nan 8.190 nan 0.000 0.456 79 N N 1.240 119.903 118.700 -0.061 0.000 2.421 79 N HA 0.087 4.827 4.740 -0.001 0.000 0.260 79 N C -1.897 173.596 175.510 -0.029 0.000 1.173 79 N CA -1.661 51.369 53.050 -0.033 0.000 0.960 79 N CB 1.505 39.926 38.487 -0.110 0.000 1.273 79 N HN 0.144 nan 8.380 nan 0.000 0.497 80 P HA -0.086 nan 4.420 nan 0.000 0.224 80 P C 0.635 178.001 177.300 0.111 0.000 1.142 80 P CA 0.948 64.081 63.100 0.054 0.000 0.778 80 P CB 0.312 32.053 31.700 0.068 0.000 0.764 81 N N -1.021 117.766 118.700 0.146 0.000 2.416 81 N HA 0.041 4.780 4.740 -0.001 0.000 0.177 81 N C 1.314 177.006 175.510 0.304 0.000 1.036 81 N CA 0.676 53.918 53.050 0.321 0.000 0.901 81 N CB -0.092 38.683 38.487 0.480 0.000 0.976 81 N HN 0.268 nan 8.380 nan 0.000 0.444 82 L N 0.996 122.175 121.223 -0.072 0.000 2.599 82 L HA 0.060 4.400 4.340 -0.001 0.000 0.230 82 L C 1.264 177.871 176.870 -0.438 0.000 1.141 82 L CA -0.044 54.579 54.840 -0.362 0.000 0.877 82 L CB -0.217 41.475 42.059 -0.613 0.000 1.009 82 L HN 0.041 nan 8.230 nan 0.000 0.447 83 S N -0.110 115.547 115.700 -0.071 0.000 2.693 83 S HA 0.128 4.598 4.470 -0.001 0.000 0.276 83 S C 1.313 176.056 174.600 0.238 0.000 1.192 83 S CA -0.694 57.488 58.200 -0.030 0.000 0.994 83 S CB 1.336 64.551 63.200 0.025 0.000 1.012 83 S HN 0.335 nan 8.310 nan 0.000 0.550 84 K N 0.489 121.006 120.400 0.195 0.000 2.362 84 K HA -0.039 4.280 4.320 -0.001 0.000 0.202 84 K C 1.050 177.855 176.600 0.342 0.000 1.045 84 K CA 1.239 57.724 56.287 0.330 0.000 0.936 84 K CB -0.670 31.958 32.500 0.213 0.000 0.747 84 K HN 0.638 nan 8.250 nan 0.000 0.467 85 L N 2.079 123.467 121.223 0.275 0.000 2.779 85 L HA 0.053 4.392 4.340 -0.001 0.000 0.239 85 L C 1.295 178.338 176.870 0.288 0.000 1.245 85 L CA -0.523 54.453 54.840 0.228 0.000 1.064 85 L CB -0.440 41.705 42.059 0.144 0.000 1.350 85 L HN 0.129 nan 8.230 nan 0.000 0.455 86 F N 1.674 121.795 119.950 0.286 0.000 2.021 86 F HA -0.255 4.272 4.527 -0.001 0.000 0.297 86 F C 2.010 177.942 175.800 0.221 0.000 1.152 86 F CA 2.080 60.272 58.000 0.321 0.000 1.201 86 F CB -0.590 38.610 39.000 0.333 0.000 0.951 86 F HN 0.098 nan 8.300 nan 0.000 0.504 87 G N 1.170 109.709 108.800 -0.435 0.000 3.314 87 G HA2 0.113 4.073 3.960 -0.001 0.000 0.238 87 G HA3 0.113 4.073 3.960 -0.001 0.000 0.238 87 G C 0.642 175.401 174.900 -0.235 0.000 1.184 87 G CA -0.419 44.308 45.100 -0.622 0.000 0.806 87 G HN 0.062 nan 8.290 nan 0.000 0.536 88 R N -0.017 120.417 120.500 -0.108 0.000 2.738 88 R HA 0.640 4.980 4.340 -0.001 0.000 0.275 88 R C 0.196 176.469 176.300 -0.044 0.000 1.121 88 R CA 0.175 56.255 56.100 -0.033 0.000 1.207 88 R CB 0.469 30.785 30.300 0.026 0.000 1.141 88 R HN 0.175 nan 8.270 nan 0.000 0.571 89 A N 0.357 123.168 122.820 -0.015 0.000 2.483 89 A HA 0.544 4.864 4.320 -0.001 0.000 0.286 89 A C -1.983 175.603 177.584 0.004 0.000 1.207 89 A CA -1.448 50.582 52.037 -0.013 0.000 0.764 89 A CB 1.010 19.997 19.000 -0.021 0.000 1.341 89 A HN 0.372 nan 8.150 nan 0.000 0.428 90 P HA -0.298 nan 4.420 nan 0.000 0.225 90 P C 1.327 178.637 177.300 0.018 0.000 1.154 90 P CA 2.191 65.298 63.100 0.012 0.000 0.933 90 P CB 0.212 31.917 31.700 0.008 0.000 0.790 91 E N -0.407 119.801 120.200 0.014 0.000 2.017 91 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 91 E C 1.864 178.476 176.600 0.019 0.000 0.997 91 E CA 1.646 58.055 56.400 0.015 0.000 0.804 91 E CB -0.634 29.073 29.700 0.012 0.000 0.757 91 E HN -0.021 nan 8.360 nan 0.000 0.448 92 V N 1.490 121.416 119.914 0.020 0.000 2.215 92 V HA -0.302 3.818 4.120 -0.001 0.000 0.246 92 V C 2.677 178.793 176.094 0.037 0.000 1.047 92 V CA 2.007 64.322 62.300 0.026 0.000 0.999 92 V CB -0.832 31.008 31.823 0.029 0.000 0.635 92 V HN 0.206 nan 8.190 nan 0.000 0.450 93 I N 0.762 121.358 120.570 0.043 0.000 2.182 93 I HA -0.360 3.810 4.170 -0.001 0.000 0.248 93 I C 2.450 178.599 176.117 0.053 0.000 1.073 93 I CA 2.098 63.433 61.300 0.059 0.000 1.335 93 I CB -0.796 37.243 38.000 0.064 0.000 1.031 93 I HN 0.340 nan 8.210 nan 0.000 0.420 94 A N -0.690 122.155 122.820 0.041 0.000 1.854 94 A HA -0.157 4.163 4.320 -0.001 0.000 0.214 94 A C 2.375 179.980 177.584 0.034 0.000 1.192 94 A CA 1.187 53.247 52.037 0.038 0.000 0.611 94 A CB -0.475 18.543 19.000 0.030 0.000 0.832 94 A HN 0.206 nan 8.150 nan 0.000 0.442 95 R N 0.067 120.583 120.500 0.027 0.000 2.139 95 R HA -0.123 4.216 4.340 -0.001 0.000 0.243 95 R C 2.259 178.577 176.300 0.030 0.000 1.145 95 R CA 1.395 57.508 56.100 0.022 0.000 0.976 95 R CB -1.363 28.944 30.300 0.011 0.000 0.866 95 R HN 0.536 nan 8.270 nan 0.000 0.449 96 A N 0.733 123.575 122.820 0.037 0.000 1.948 96 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 96 A C 1.716 179.329 177.584 0.048 0.000 1.177 96 A CA 2.114 54.178 52.037 0.045 0.000 0.636 96 A CB -0.514 18.519 19.000 0.056 0.000 0.815 96 A HN 0.353 nan 8.150 nan 0.000 0.449 97 D N 0.136 120.565 120.400 0.048 0.000 2.078 97 D HA -0.156 4.483 4.640 -0.001 0.000 0.193 97 D C 1.811 178.142 176.300 0.052 0.000 0.990 97 D CA 1.529 55.559 54.000 0.050 0.000 0.827 97 D CB -0.245 40.584 40.800 0.049 0.000 0.975 97 D HN 0.473 nan 8.370 nan 0.000 0.451 98 N N 1.298 120.028 118.700 0.050 0.000 2.005 98 N HA -0.190 4.550 4.740 -0.001 0.000 0.199 98 N C 1.255 176.809 175.510 0.073 0.000 1.054 98 N CA 1.338 54.422 53.050 0.057 0.000 0.864 98 N CB -0.904 37.612 38.487 0.048 0.000 1.063 98 N HN 0.138 nan 8.380 nan 0.000 0.428 99 D N 0.585 121.031 120.400 0.076 0.000 2.472 99 D HA -0.183 4.457 4.640 -0.001 0.000 0.194 99 D C 2.155 178.504 176.300 0.082 0.000 1.023 99 D CA 1.553 55.615 54.000 0.103 0.000 0.869 99 D CB -0.849 40.001 40.800 0.083 0.000 0.997 99 D HN 0.066 nan 8.370 nan 0.000 0.463 100 V N 1.548 121.496 119.914 0.057 0.000 2.231 100 V HA -0.288 3.832 4.120 -0.001 0.000 0.248 100 V C 2.184 178.313 176.094 0.058 0.000 1.054 100 V CA 2.102 64.427 62.300 0.041 0.000 1.015 100 V CB -0.600 31.243 31.823 0.033 0.000 0.638 100 V HN 0.220 nan 8.190 nan 0.000 0.444 101 N N -0.048 118.691 118.700 0.064 0.000 2.137 101 N HA -0.186 4.553 4.740 -0.001 0.000 0.190 101 N C 2.167 177.734 175.510 0.096 0.000 1.017 101 N CA 1.816 54.909 53.050 0.072 0.000 0.859 101 N CB -0.464 38.061 38.487 0.063 0.000 1.002 101 N HN 0.518 nan 8.380 nan 0.000 0.428 102 S N 0.620 116.384 115.700 0.107 0.000 2.365 102 S HA -0.124 4.345 4.470 -0.001 0.000 0.225 102 S C 2.080 176.778 174.600 0.163 0.000 1.039 102 S CA 1.777 60.059 58.200 0.137 0.000 1.033 102 S CB -0.161 63.134 63.200 0.160 0.000 0.887 102 S HN 0.324 nan 8.310 nan 0.000 0.447 103 S N 1.471 117.256 115.700 0.143 0.000 2.368 103 S HA 0.046 4.516 4.470 -0.001 0.000 0.224 103 S C 1.710 176.497 174.600 0.311 0.000 1.029 103 S CA 1.318 59.661 58.200 0.239 0.000 0.988 103 S CB -0.475 62.782 63.200 0.095 0.000 0.838 103 S HN 0.468 nan 8.310 nan 0.000 0.462 104 L N 1.439 122.774 121.223 0.188 0.000 2.456 104 L HA 0.033 4.373 4.340 -0.001 0.000 0.224 104 L C 2.444 179.369 176.870 0.091 0.000 1.148 104 L CA 0.867 55.794 54.840 0.145 0.000 0.825 104 L CB -0.666 41.449 42.059 0.094 0.000 0.937 104 L HN 0.273 nan 8.230 nan 0.000 0.450 105 A N -0.986 121.904 122.820 0.117 0.000 1.930 105 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 105 A C 0.615 178.122 177.584 -0.128 0.000 1.175 105 A CA 0.976 53.034 52.037 0.034 0.000 0.627 105 A CB -0.577 18.504 19.000 0.135 0.000 0.815 105 A HN 0.435 nan 8.150 nan 0.000 0.443 106 H N -1.409 117.644 119.070 -0.028 0.000 2.680 106 H HA 0.456 5.011 4.556 -0.001 0.000 0.260 106 H C 1.290 176.463 175.328 -0.259 0.000 1.328 106 H CA 0.038 56.022 56.048 -0.108 0.000 1.269 106 H CB 0.216 29.921 29.762 -0.095 0.000 1.446 106 H HN 0.433 nan 8.280 nan 0.000 0.527 107 G N 1.583 110.298 108.800 -0.141 0.000 2.284 107 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.268 107 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.268 107 G C 0.234 175.051 174.900 -0.137 0.000 0.980 107 G CA 0.318 45.326 45.100 -0.153 0.000 0.631 107 G HN 0.559 nan 8.290 nan 0.000 0.548 108 H N 1.292 120.387 119.070 0.042 0.000 2.548 108 H HA 0.506 5.062 4.556 -0.001 0.000 0.331 108 H C 0.954 176.296 175.328 0.024 0.000 1.093 108 H CA 0.731 56.798 56.048 0.032 0.000 1.367 108 H CB 1.069 30.849 29.762 0.030 0.000 1.455 108 H HN 0.462 nan 8.280 nan 0.000 0.519 109 T N -0.806 113.839 114.554 0.152 0.000 2.952 109 T HA 0.733 5.083 4.350 -0.001 0.000 0.286 109 T C 0.068 174.810 174.700 0.070 0.000 1.024 109 T CA -1.124 61.027 62.100 0.084 0.000 1.029 109 T CB 1.792 70.697 68.868 0.062 0.000 1.094 109 T HN 0.616 nan 8.240 nan 0.000 0.515 110 A N 1.430 124.277 122.820 0.045 0.000 2.287 110 A HA 0.723 5.043 4.320 -0.001 0.000 0.317 110 A C -0.515 177.080 177.584 0.018 0.000 1.220 110 A CA -0.691 51.362 52.037 0.028 0.000 0.835 110 A CB 0.737 19.753 19.000 0.026 0.000 1.180 110 A HN 0.809 nan 8.150 nan 0.000 0.500 111 V N 1.878 121.795 119.914 0.004 0.000 2.960 111 V HA 0.305 4.425 4.120 -0.001 0.000 0.315 111 V C -0.630 175.447 176.094 -0.029 0.000 1.087 111 V CA -0.831 61.467 62.300 -0.004 0.000 0.982 111 V CB 2.219 34.044 31.823 0.004 0.000 1.039 111 V HN 0.905 nan 8.190 nan 0.000 0.437 112 D N 2.282 122.669 120.400 -0.023 0.000 2.417 112 D HA 0.224 4.864 4.640 -0.001 0.000 0.250 112 D C -0.188 176.066 176.300 -0.076 0.000 1.166 112 D CA 0.016 53.997 54.000 -0.033 0.000 0.881 112 D CB 0.889 41.683 40.800 -0.010 0.000 1.164 112 D HN 0.308 nan 8.370 nan 0.000 0.467 113 L N 3.751 124.902 121.223 -0.121 0.000 2.433 113 L HA 0.255 4.594 4.340 -0.001 0.000 0.275 113 L C 0.109 176.887 176.870 -0.155 0.000 1.128 113 L CA 0.311 55.014 54.840 -0.228 0.000 0.875 113 L CB -0.055 41.817 42.059 -0.311 0.000 1.171 113 L HN 0.445 nan 8.230 nan 0.000 0.463 114 T N 4.118 118.586 114.554 -0.145 0.000 2.886 114 T HA 0.636 4.985 4.350 -0.001 0.000 0.292 114 T C -0.400 174.285 174.700 -0.025 0.000 1.012 114 T CA -0.880 61.192 62.100 -0.046 0.000 0.982 114 T CB 0.895 69.763 68.868 -0.000 0.000 1.018 114 T HN 0.482 nan 8.240 nan 0.000 0.451 115 L N 2.818 124.065 121.223 0.039 0.000 2.360 115 L HA 0.620 4.959 4.340 -0.001 0.000 0.271 115 L C 0.963 177.911 176.870 0.129 0.000 1.057 115 L CA -1.162 53.719 54.840 0.069 0.000 0.803 115 L CB 1.689 43.760 42.059 0.020 0.000 1.207 115 L HN 0.928 nan 8.230 nan 0.000 0.445 116 S N 0.294 116.057 115.700 0.104 0.000 2.614 116 S HA 0.220 4.690 4.470 -0.001 0.000 0.265 116 S C 0.659 175.327 174.600 0.112 0.000 1.303 116 S CA -0.828 57.439 58.200 0.112 0.000 1.000 116 S CB 1.306 64.549 63.200 0.072 0.000 0.935 116 S HN 0.566 nan 8.310 nan 0.000 0.551 117 K N 0.717 121.212 120.400 0.159 0.000 2.209 117 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 117 K C 1.799 178.416 176.600 0.029 0.000 1.048 117 K CA 1.542 57.908 56.287 0.132 0.000 0.940 117 K CB -0.181 32.442 32.500 0.205 0.000 0.729 117 K HN 0.606 nan 8.250 nan 0.000 0.451 118 E N 0.477 120.704 120.200 0.045 0.000 2.047 118 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 118 E C 1.921 178.552 176.600 0.051 0.000 0.987 118 E CA 1.131 57.554 56.400 0.038 0.000 0.799 118 E CB -0.013 29.705 29.700 0.031 0.000 0.752 118 E HN 0.188 nan 8.360 nan 0.000 0.449 119 R N 0.233 120.760 120.500 0.045 0.000 2.148 119 R HA -0.084 4.256 4.340 -0.001 0.000 0.227 119 R C 1.911 178.255 176.300 0.073 0.000 1.103 119 R CA 0.634 56.782 56.100 0.080 0.000 0.983 119 R CB -0.228 30.109 30.300 0.061 0.000 0.874 119 R HN 0.136 nan 8.270 nan 0.000 0.451 120 L N 1.293 122.498 121.223 -0.031 0.000 1.994 120 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 120 L C 1.409 178.230 176.870 -0.081 0.000 1.071 120 L CA 1.981 56.739 54.840 -0.136 0.000 0.745 120 L CB -0.638 41.199 42.059 -0.371 0.000 0.892 120 L HN 0.256 nan 8.230 nan 0.000 0.431 121 D N -1.433 118.943 120.400 -0.041 0.000 2.106 121 D HA -0.324 4.315 4.640 -0.001 0.000 0.191 121 D C 2.056 178.353 176.300 -0.005 0.000 0.997 121 D CA 2.134 56.123 54.000 -0.019 0.000 0.834 121 D CB -0.471 40.338 40.800 0.015 0.000 0.956 121 D HN 0.470 nan 8.370 nan 0.000 0.448 122 Y N 1.824 122.094 120.300 -0.050 0.000 2.151 122 Y HA -0.224 4.326 4.550 -0.001 0.000 0.284 122 Y C 2.361 178.229 175.900 -0.054 0.000 1.166 122 Y CA 1.327 59.403 58.100 -0.039 0.000 1.163 122 Y CB -0.527 37.915 38.460 -0.029 0.000 0.974 122 Y HN -0.080 nan 8.280 nan 0.000 0.511 123 L N -0.083 121.071 121.223 -0.116 0.000 2.042 123 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 123 L C 2.582 179.293 176.870 -0.264 0.000 1.076 123 L CA 1.774 56.481 54.840 -0.221 0.000 0.749 123 L CB -0.481 41.525 42.059 -0.088 0.000 0.893 123 L HN 0.165 nan 8.230 nan 0.000 0.432 124 R N -0.601 119.786 120.500 -0.190 0.000 2.200 124 R HA -0.131 4.209 4.340 -0.001 0.000 0.208 124 R C 2.205 178.406 176.300 -0.164 0.000 1.033 124 R CA 0.742 56.748 56.100 -0.156 0.000 1.000 124 R CB -0.068 30.165 30.300 -0.113 0.000 0.906 124 R HN 0.351 nan 8.270 nan 0.000 0.462 125 Q N 0.670 120.349 119.800 -0.201 0.000 2.187 125 Q HA 0.002 4.341 4.340 -0.001 0.000 0.199 125 Q C 1.570 177.435 176.000 -0.225 0.000 0.957 125 Q CA 1.520 57.218 55.803 -0.176 0.000 0.857 125 Q CB 0.120 28.771 28.738 -0.145 0.000 0.929 125 Q HN 0.257 nan 8.270 nan 0.000 0.453 126 A N -0.559 122.037 122.820 -0.374 0.000 2.251 126 A HA 0.407 4.726 4.320 -0.001 0.000 0.209 126 A C 1.592 179.059 177.584 -0.195 0.000 1.187 126 A CA 0.586 52.427 52.037 -0.327 0.000 0.823 126 A CB -0.611 18.060 19.000 -0.548 0.000 0.846 126 A HN 0.720 nan 8.150 nan 0.000 0.486 127 G N -0.752 107.940 108.800 -0.179 0.000 2.189 127 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.267 127 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.267 127 G C 0.873 175.699 174.900 -0.123 0.000 0.975 127 G CA 0.633 45.657 45.100 -0.127 0.000 0.644 127 G HN 0.470 nan 8.290 nan 0.000 0.537 128 L N -0.719 120.410 121.223 -0.158 0.000 2.265 128 L HA 0.117 4.457 4.340 -0.001 0.000 0.215 128 L C 0.984 177.766 176.870 -0.147 0.000 1.117 128 L CA 0.965 55.722 54.840 -0.138 0.000 0.782 128 L CB 0.091 42.025 42.059 -0.209 0.000 0.914 128 L HN 0.194 nan 8.230 nan 0.000 0.441 129 V N -0.291 119.526 119.914 -0.161 0.000 2.380 129 V HA 0.039 4.159 4.120 -0.001 0.000 0.272 129 V C 1.076 177.085 176.094 -0.141 0.000 1.011 129 V CA -0.041 62.161 62.300 -0.163 0.000 0.826 129 V CB 1.171 32.914 31.823 -0.133 0.000 1.040 129 V HN 0.304 nan 8.190 nan 0.000 0.441 130 T N 0.251 114.715 114.554 -0.151 0.000 3.139 130 T HA 0.264 4.614 4.350 -0.001 0.000 0.267 130 T C 0.869 175.518 174.700 -0.084 0.000 1.164 130 T CA 0.853 62.886 62.100 -0.113 0.000 1.075 130 T CB 0.016 68.814 68.868 -0.115 0.000 0.904 130 T HN 1.247 nan 8.240 nan 0.000 0.540 131 G N 0.440 109.193 108.800 -0.079 0.000 2.337 131 G HA2 0.446 4.405 3.960 -0.001 0.000 0.298 131 G HA3 0.446 4.405 3.960 -0.001 0.000 0.298 131 G C -1.684 173.206 174.900 -0.016 0.000 1.335 131 G CA -0.716 44.358 45.100 -0.043 0.000 0.875 131 G HN 0.632 nan 8.290 nan 0.000 0.579 132 M N -0.971 118.632 119.600 0.005 0.000 2.471 132 M HA 0.765 5.244 4.480 -0.001 0.000 0.284 132 M C 0.194 176.518 176.300 0.039 0.000 1.203 132 M CA -0.734 54.587 55.300 0.035 0.000 0.915 132 M CB 1.447 34.065 32.600 0.030 0.000 1.734 132 M HN 1.709 nan 8.290 nan 0.000 0.485 133 A N 0.489 123.343 122.820 0.057 0.000 2.251 133 A HA 0.086 4.406 4.320 -0.001 0.000 0.277 133 A C 0.882 178.492 177.584 0.043 0.000 1.313 133 A CA 0.676 52.741 52.037 0.046 0.000 0.813 133 A CB -0.203 18.826 19.000 0.049 0.000 1.210 133 A HN 1.053 nan 8.150 nan 0.000 0.509 134 D N -1.333 119.092 120.400 0.041 0.000 2.417 134 D HA -0.012 4.628 4.640 -0.001 0.000 0.225 134 D C 0.995 177.337 176.300 0.070 0.000 0.983 134 D CA 1.520 55.550 54.000 0.050 0.000 0.949 134 D CB -0.218 40.608 40.800 0.043 0.000 0.879 134 D HN 0.677 nan 8.370 nan 0.000 0.520 135 G N -0.967 107.872 108.800 0.064 0.000 4.397 135 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.149 135 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.149 135 G C 0.503 175.451 174.900 0.079 0.000 0.854 135 G CA 0.150 45.295 45.100 0.076 0.000 0.842 135 G HN 0.176 nan 8.290 nan 0.000 0.432 136 V N 4.124 124.084 119.914 0.077 0.000 2.159 136 V HA 0.276 4.395 4.120 -0.001 0.000 0.296 136 V C 1.481 177.677 176.094 0.170 0.000 1.762 136 V CA -0.347 62.026 62.300 0.122 0.000 1.708 136 V CB -0.772 31.118 31.823 0.111 0.000 1.484 136 V HN 0.610 nan 8.190 nan 0.000 0.512 137 V N 0.690 120.715 119.914 0.185 0.000 2.953 137 V HA 0.500 4.619 4.120 -0.001 0.000 0.304 137 V C 0.552 176.787 176.094 0.235 0.000 1.138 137 V CA 0.393 62.794 62.300 0.168 0.000 1.266 137 V CB 0.231 32.144 31.823 0.150 0.000 0.923 137 V HN 0.674 nan 8.190 nan 0.000 0.505 138 A N 3.628 126.484 122.820 0.059 0.000 2.347 138 A HA 1.002 5.322 4.320 -0.001 0.000 0.301 138 A C 0.061 177.402 177.584 -0.406 0.000 1.163 138 A CA -0.060 51.944 52.037 -0.056 0.000 0.860 138 A CB 1.791 20.783 19.000 -0.013 0.000 1.367 138 A HN 2.551 nan 8.150 nan 0.000 0.461 139 S N -1.263 114.114 115.700 -0.539 0.000 2.683 139 S HA 0.293 4.763 4.470 -0.001 0.000 0.278 139 S C -0.979 173.417 174.600 -0.340 0.000 1.059 139 S CA 0.011 57.870 58.200 -0.568 0.000 0.847 139 S CB 0.082 62.663 63.200 -1.032 0.000 1.078 139 S HN 1.219 nan 8.310 nan 0.000 0.456 140 N N 1.031 119.616 118.700 -0.190 0.000 2.235 140 N HA 0.176 4.915 4.740 -0.001 0.000 0.209 140 N C 0.285 175.733 175.510 -0.102 0.000 1.122 140 N CA -0.426 52.558 53.050 -0.110 0.000 0.845 140 N CB -0.094 38.343 38.487 -0.083 0.000 1.004 140 N HN 0.669 nan 8.380 nan 0.000 0.499 141 H N 0.816 119.782 119.070 -0.174 0.000 2.871 141 H HA 0.174 4.730 4.556 -0.001 0.000 0.355 141 H C 1.110 176.309 175.328 -0.215 0.000 1.092 141 H CA 0.608 56.527 56.048 -0.214 0.000 1.420 141 H CB 1.264 30.837 29.762 -0.315 0.000 1.400 141 H HN 0.246 nan 8.280 nan 0.000 0.604 142 A N 3.985 126.463 122.820 -0.570 0.000 2.032 142 A HA -0.190 4.130 4.320 -0.001 0.000 0.221 142 A C 2.441 179.947 177.584 -0.130 0.000 1.165 142 A CA 1.654 53.586 52.037 -0.175 0.000 0.645 142 A CB -1.022 17.974 19.000 -0.008 0.000 0.807 142 A HN 0.866 nan 8.150 nan 0.000 0.453 143 G N -1.992 106.411 108.800 -0.661 0.000 2.432 143 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.219 143 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.219 143 G C 1.297 176.157 174.900 -0.067 0.000 1.135 143 G CA 1.064 45.518 45.100 -1.078 0.000 0.767 143 G HN 0.566 nan 8.290 nan 0.000 0.550 144 Y N 1.141 121.431 120.300 -0.016 0.000 2.571 144 Y HA 0.057 4.606 4.550 -0.001 0.000 0.294 144 Y C 2.489 178.471 175.900 0.137 0.000 1.141 144 Y CA 0.764 58.981 58.100 0.195 0.000 1.308 144 Y CB 0.317 38.884 38.460 0.179 0.000 1.002 144 Y HN 0.207 nan 8.280 nan 0.000 0.551 145 E N -0.573 119.738 120.200 0.184 0.000 2.371 145 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 145 E C 1.530 178.163 176.600 0.056 0.000 1.012 145 E CA 0.526 56.996 56.400 0.116 0.000 0.860 145 E CB 0.045 29.802 29.700 0.095 0.000 0.811 145 E HN 0.560 nan 8.360 nan 0.000 0.502 146 Q N -1.095 118.734 119.800 0.049 0.000 2.316 146 Q HA 0.170 4.509 4.340 -0.001 0.000 0.235 146 Q C -0.432 175.270 176.000 -0.497 0.000 0.863 146 Q CA 0.007 55.716 55.803 -0.158 0.000 0.939 146 Q CB 0.663 29.387 28.738 -0.023 0.000 1.108 146 Q HN -0.003 nan 8.270 nan 0.000 0.522 147 F N 0.033 120.018 119.950 0.058 0.000 2.603 147 F HA 0.470 4.997 4.527 -0.001 0.000 0.317 147 F C -0.275 175.411 175.800 -0.189 0.000 1.066 147 F CA -0.930 57.038 58.000 -0.054 0.000 0.941 147 F CB 2.058 41.092 39.000 0.056 0.000 1.291 147 F HN -0.232 nan 8.300 nan 0.000 0.472 148 E N 1.161 121.269 120.200 -0.153 0.000 2.238 148 E HA 0.580 4.930 4.350 -0.001 0.000 0.267 148 E C -1.680 174.727 176.600 -0.322 0.000 0.887 148 E CA -0.669 55.674 56.400 -0.094 0.000 0.769 148 E CB 2.466 32.149 29.700 -0.028 0.000 1.187 148 E HN 0.350 nan 8.360 nan 0.000 0.416 149 F N 1.082 121.198 119.950 0.277 0.000 2.629 149 F HA 0.585 5.112 4.527 -0.001 0.000 0.316 149 F C 0.001 175.939 175.800 0.231 0.000 1.081 149 F CA -0.752 57.422 58.000 0.289 0.000 0.954 149 F CB 1.928 41.044 39.000 0.193 0.000 1.337 149 F HN 0.400 nan 8.300 nan 0.000 0.474 150 R N 0.062 120.745 120.500 0.305 0.000 2.765 150 R HA 0.769 5.108 4.340 -0.001 0.000 0.277 150 R C -2.671 173.681 176.300 0.086 0.000 1.028 150 R CA -0.841 55.316 56.100 0.096 0.000 0.860 150 R CB 1.639 31.828 30.300 -0.185 0.000 1.270 150 R HN 0.598 nan 8.270 nan 0.000 0.484 151 V N 0.793 120.750 119.914 0.071 0.000 2.960 151 V HA 0.700 4.820 4.120 -0.001 0.000 0.315 151 V C -1.354 174.790 176.094 0.083 0.000 1.087 151 V CA -0.778 61.589 62.300 0.111 0.000 0.982 151 V CB 2.314 34.247 31.823 0.182 0.000 1.039 151 V HN 0.811 nan 8.190 nan 0.000 0.437 152 K N 3.863 124.316 120.400 0.087 0.000 2.541 152 K HA 0.419 4.739 4.320 -0.001 0.000 0.250 152 K C -0.874 175.692 176.600 -0.057 0.000 0.950 152 K CA -0.562 55.731 56.287 0.009 0.000 0.805 152 K CB 2.688 35.173 32.500 -0.025 0.000 1.166 152 K HN 0.836 nan 8.250 nan 0.000 0.430 153 E N 1.568 121.663 120.200 -0.175 0.000 2.391 153 E HA 0.159 4.508 4.350 -0.001 0.000 0.255 153 E C -0.307 176.166 176.600 -0.211 0.000 1.187 153 E CA 0.107 56.273 56.400 -0.390 0.000 0.941 153 E CB 0.800 30.216 29.700 -0.472 0.000 1.010 153 E HN 0.662 nan 8.360 nan 0.000 0.458 154 T N -1.917 112.509 114.554 -0.214 0.000 2.804 154 T HA 0.246 4.595 4.350 -0.001 0.000 0.290 154 T C 0.585 175.214 174.700 -0.118 0.000 1.099 154 T CA -0.212 61.816 62.100 -0.121 0.000 1.011 154 T CB 1.032 69.852 68.868 -0.081 0.000 1.291 154 T HN 0.389 nan 8.240 nan 0.000 0.523 155 S N -1.317 114.338 115.700 -0.075 0.000 2.603 155 S HA 0.075 4.545 4.470 -0.001 0.000 0.220 155 S C 0.862 175.432 174.600 -0.050 0.000 0.967 155 S CA 0.543 58.706 58.200 -0.060 0.000 0.920 155 S CB -0.481 62.694 63.200 -0.042 0.000 0.773 155 S HN 0.692 nan 8.310 nan 0.000 0.529 156 D N 1.019 121.388 120.400 -0.051 0.000 2.301 156 D HA 0.277 4.917 4.640 -0.001 0.000 0.206 156 D C 1.581 177.863 176.300 -0.031 0.000 0.979 156 D CA 1.292 55.273 54.000 -0.032 0.000 0.874 156 D CB 0.098 40.885 40.800 -0.021 0.000 0.968 156 D HN 0.532 nan 8.370 nan 0.000 0.510 157 G N -0.250 108.512 108.800 -0.063 0.000 2.284 157 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.201 157 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.201 157 G C 0.534 175.409 174.900 -0.043 0.000 0.998 157 G CA -0.166 44.901 45.100 -0.055 0.000 0.651 157 G HN 0.280 nan 8.290 nan 0.000 0.489 158 R N -0.711 119.777 120.500 -0.020 0.000 2.652 158 R HA 0.602 4.942 4.340 -0.001 0.000 0.272 158 R C -0.781 175.526 176.300 0.012 0.000 1.162 158 R CA -0.070 56.081 56.100 0.086 0.000 1.199 158 R CB 0.312 30.648 30.300 0.059 0.000 1.166 158 R HN 0.200 nan 8.270 nan 0.000 0.597 159 Y N -0.775 119.519 120.300 -0.010 0.000 2.346 159 Y HA 0.371 4.920 4.550 -0.001 0.000 0.332 159 Y C -0.083 175.805 175.900 -0.020 0.000 0.985 159 Y CA -0.969 57.124 58.100 -0.011 0.000 1.112 159 Y CB 1.911 40.369 38.460 -0.004 0.000 1.170 159 Y HN 0.669 nan 8.280 nan 0.000 0.447 160 A N 2.850 125.731 122.820 0.102 0.000 2.401 160 A HA 0.600 4.920 4.320 -0.001 0.000 0.259 160 A C -0.618 177.012 177.584 0.077 0.000 1.103 160 A CA -0.479 51.593 52.037 0.058 0.000 0.789 160 A CB 0.169 19.183 19.000 0.024 0.000 1.035 160 A HN 0.537 nan 8.150 nan 0.000 0.491 161 V N 4.233 124.181 119.914 0.058 0.000 2.350 161 V HA 0.281 4.400 4.120 -0.001 0.000 0.276 161 V C 0.220 176.400 176.094 0.144 0.000 1.028 161 V CA -0.180 62.177 62.300 0.095 0.000 0.860 161 V CB 0.533 32.386 31.823 0.049 0.000 0.990 161 V HN 1.000 nan 8.190 nan 0.000 0.453 162 Q N 3.610 123.519 119.800 0.182 0.000 2.351 162 Q HA 0.736 5.075 4.340 -0.001 0.000 0.273 162 Q C -1.330 174.906 176.000 0.394 0.000 1.077 162 Q CA -0.775 55.176 55.803 0.246 0.000 0.843 162 Q CB 3.158 31.963 28.738 0.113 0.000 1.367 162 Q HN 0.845 nan 8.270 nan 0.000 0.449 163 Y N -1.586 118.815 120.300 0.168 0.000 2.638 163 Y HA 0.763 5.313 4.550 -0.001 0.000 0.335 163 Y C -1.471 174.355 175.900 -0.123 0.000 1.155 163 Y CA -1.189 56.857 58.100 -0.089 0.000 1.046 163 Y CB 1.769 39.902 38.460 -0.544 0.000 1.303 163 Y HN 0.675 nan 8.280 nan 0.000 0.460 164 R N 2.381 122.556 120.500 -0.543 0.000 2.734 164 R HA 0.533 4.873 4.340 -0.001 0.000 0.271 164 R C -1.918 174.190 176.300 -0.320 0.000 1.021 164 R CA -1.091 54.594 56.100 -0.692 0.000 0.893 164 R CB 2.197 31.836 30.300 -1.102 0.000 1.244 164 R HN 1.025 nan 8.270 nan 0.000 0.464 165 R N 2.148 122.481 120.500 -0.279 0.000 2.297 165 R HA 0.126 4.466 4.340 -0.001 0.000 0.308 165 R C -0.255 175.900 176.300 -0.241 0.000 1.029 165 R CA -0.662 55.299 56.100 -0.232 0.000 0.929 165 R CB 0.903 31.086 30.300 -0.194 0.000 1.046 165 R HN 0.592 nan 8.270 nan 0.000 0.461 166 K N 4.103 124.371 120.400 -0.219 0.000 2.441 166 K HA -0.130 4.189 4.320 -0.001 0.000 0.273 166 K C 0.523 177.045 176.600 -0.129 0.000 1.090 166 K CA 1.615 57.814 56.287 -0.147 0.000 1.158 166 K CB -0.292 32.141 32.500 -0.112 0.000 0.847 166 K HN 0.868 nan 8.250 nan 0.000 0.483 167 G N 3.188 111.918 108.800 -0.115 0.000 2.353 167 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.258 167 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.258 167 G C 0.815 175.645 174.900 -0.116 0.000 1.013 167 G CA 0.955 45.997 45.100 -0.096 0.000 0.622 167 G HN 1.071 nan 8.290 nan 0.000 0.535 168 G N -0.354 108.360 108.800 -0.143 0.000 2.268 168 G HA2 0.275 4.234 3.960 -0.001 0.000 0.330 168 G HA3 0.275 4.234 3.960 -0.001 0.000 0.330 168 G C 0.736 175.534 174.900 -0.170 0.000 1.413 168 G CA 1.456 46.469 45.100 -0.144 0.000 1.094 168 G HN 0.528 nan 8.290 nan 0.000 0.581 169 D N -2.470 117.818 120.400 -0.186 0.000 3.163 169 D HA 0.074 4.713 4.640 -0.001 0.000 0.228 169 D C -0.102 176.056 176.300 -0.237 0.000 1.521 169 D CA -0.064 53.830 54.000 -0.178 0.000 1.334 169 D CB 0.237 40.974 40.800 -0.105 0.000 1.126 169 D HN 0.198 nan 8.370 nan 0.000 0.304 170 D N -0.359 119.924 120.400 -0.196 0.000 2.229 170 D HA 0.193 4.832 4.640 -0.001 0.000 0.249 170 D C -0.510 175.640 176.300 -0.251 0.000 1.027 170 D CA -0.411 53.492 54.000 -0.162 0.000 0.923 170 D CB 0.995 41.766 40.800 -0.049 0.000 1.174 170 D HN -0.028 nan 8.370 nan 0.000 0.443 171 F N 1.547 121.420 119.950 -0.129 0.000 2.443 171 F HA 0.136 4.662 4.527 -0.001 0.000 0.353 171 F C 1.122 176.845 175.800 -0.129 0.000 1.101 171 F CA 0.009 57.916 58.000 -0.156 0.000 1.226 171 F CB 0.684 39.635 39.000 -0.082 0.000 1.140 171 F HN 0.148 nan 8.300 nan 0.000 0.557 172 E N 1.824 122.041 120.200 0.027 0.000 2.288 172 E HA 0.753 5.102 4.350 -0.001 0.000 0.268 172 E C -1.118 175.598 176.600 0.193 0.000 0.885 172 E CA -1.520 54.914 56.400 0.056 0.000 0.767 172 E CB 1.720 31.409 29.700 -0.019 0.000 1.220 172 E HN 0.596 nan 8.360 nan 0.000 0.427 173 A N 1.767 124.684 122.820 0.162 0.000 2.492 173 A HA 0.214 4.533 4.320 -0.001 0.000 0.236 173 A C 0.186 177.911 177.584 0.235 0.000 1.078 173 A CA -0.363 51.772 52.037 0.163 0.000 0.773 173 A CB 0.322 19.369 19.000 0.080 0.000 1.023 173 A HN 0.400 nan 8.150 nan 0.000 0.504 174 V N 2.332 122.326 119.914 0.135 0.000 2.607 174 V HA 0.208 4.328 4.120 -0.001 0.000 0.289 174 V C 0.518 176.575 176.094 -0.061 0.000 1.053 174 V CA -0.243 62.035 62.300 -0.038 0.000 0.996 174 V CB 1.339 33.043 31.823 -0.198 0.000 0.995 174 V HN 0.831 nan 8.190 nan 0.000 0.476 175 K N 3.028 123.382 120.400 -0.078 0.000 2.185 175 K HA 0.677 4.996 4.320 -0.001 0.000 0.269 175 K C -1.247 175.297 176.600 -0.094 0.000 0.987 175 K CA -0.472 55.781 56.287 -0.058 0.000 0.865 175 K CB 2.120 34.618 32.500 -0.003 0.000 1.090 175 K HN 0.409 nan 8.250 nan 0.000 0.450 176 V N 5.074 124.939 119.914 -0.082 0.000 2.709 176 V HA 0.358 4.478 4.120 -0.001 0.000 0.308 176 V C -0.273 175.808 176.094 -0.023 0.000 1.062 176 V CA -0.934 61.325 62.300 -0.069 0.000 0.901 176 V CB 1.944 33.695 31.823 -0.119 0.000 1.003 176 V HN 0.647 nan 8.190 nan 0.000 0.425 177 I N 4.848 125.409 120.570 -0.015 0.000 2.813 177 I HA 0.483 4.652 4.170 -0.001 0.000 0.287 177 I C 0.988 177.106 176.117 0.001 0.000 1.196 177 I CA 1.311 62.600 61.300 -0.017 0.000 1.421 177 I CB 0.806 38.762 38.000 -0.074 0.000 1.365 177 I HN 0.779 nan 8.210 nan 0.000 0.591 178 G N 4.251 113.067 108.800 0.026 0.000 2.706 178 G HA2 0.231 4.190 3.960 -0.001 0.000 0.307 178 G HA3 0.231 4.190 3.960 -0.001 0.000 0.307 178 G C -1.077 173.900 174.900 0.129 0.000 1.307 178 G CA -0.694 44.440 45.100 0.057 0.000 0.790 178 G HN 0.446 nan 8.290 nan 0.000 0.503 179 N N -0.397 118.372 118.700 0.116 0.000 2.267 179 N HA 0.280 5.019 4.740 -0.001 0.000 0.226 179 N C 1.594 177.174 175.510 0.117 0.000 1.314 179 N CA 0.520 53.650 53.050 0.132 0.000 0.887 179 N CB 1.217 39.755 38.487 0.084 0.000 1.120 179 N HN 0.624 nan 8.380 nan 0.000 0.440 180 A N 0.887 123.759 122.820 0.086 0.000 1.929 180 A HA 0.024 4.344 4.320 -0.001 0.000 0.216 180 A C 1.658 179.265 177.584 0.038 0.000 1.176 180 A CA 1.614 53.675 52.037 0.041 0.000 0.628 180 A CB -0.698 18.307 19.000 0.008 0.000 0.816 180 A HN 0.674 nan 8.150 nan 0.000 0.444 181 A N -1.327 121.518 122.820 0.042 0.000 2.258 181 A HA 0.386 4.706 4.320 -0.001 0.000 0.206 181 A C 1.843 179.449 177.584 0.037 0.000 1.222 181 A CA 1.220 53.277 52.037 0.034 0.000 0.822 181 A CB -1.345 17.675 19.000 0.033 0.000 0.804 181 A HN 1.847 nan 8.150 nan 0.000 0.483 182 G N -0.807 108.020 108.800 0.045 0.000 2.245 182 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.264 182 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.264 182 G C 0.270 175.198 174.900 0.046 0.000 0.985 182 G CA 0.405 45.531 45.100 0.042 0.000 0.625 182 G HN 0.559 nan 8.290 nan 0.000 0.536 183 I N 2.847 123.448 120.570 0.053 0.000 2.556 183 I HA 0.249 4.418 4.170 -0.001 0.000 0.284 183 I C -1.636 174.524 176.117 0.071 0.000 1.114 183 I CA -1.928 59.407 61.300 0.058 0.000 1.418 183 I CB 0.895 38.928 38.000 0.056 0.000 1.394 183 I HN -0.052 nan 8.210 nan 0.000 0.552 184 P HA 0.266 nan 4.420 nan 0.000 0.274 184 P C -1.000 176.361 177.300 0.101 0.000 1.237 184 P CA -0.306 62.868 63.100 0.123 0.000 0.793 184 P CB 0.584 32.410 31.700 0.210 0.000 0.977 185 L N 0.136 121.401 121.223 0.070 0.000 2.334 185 L HA 0.766 5.105 4.340 -0.001 0.000 0.272 185 L C 0.697 177.526 176.870 -0.069 0.000 1.020 185 L CA -0.419 54.417 54.840 -0.007 0.000 0.812 185 L CB 1.774 43.807 42.059 -0.043 0.000 1.264 185 L HN 0.305 nan 8.230 nan 0.000 0.439 186 T N 0.321 114.799 114.554 -0.127 0.000 2.887 186 T HA 0.726 5.076 4.350 -0.001 0.000 0.292 186 T C -0.440 174.196 174.700 -0.106 0.000 1.087 186 T CA -0.268 61.721 62.100 -0.185 0.000 1.009 186 T CB 1.606 70.309 68.868 -0.275 0.000 1.203 186 T HN 0.773 nan 8.240 nan 0.000 0.518 187 A N 2.570 125.337 122.820 -0.089 0.000 2.583 187 A HA 0.381 4.701 4.320 -0.001 0.000 0.231 187 A C 0.391 177.953 177.584 -0.038 0.000 1.065 187 A CA 0.142 52.154 52.037 -0.043 0.000 0.760 187 A CB -0.247 18.736 19.000 -0.028 0.000 1.001 187 A HN 0.861 nan 8.150 nan 0.000 0.509 188 D N 0.868 121.263 120.400 -0.007 0.000 2.268 188 D HA 0.342 4.981 4.640 -0.001 0.000 0.249 188 D C -0.314 175.984 176.300 -0.003 0.000 1.008 188 D CA -0.612 53.379 54.000 -0.016 0.000 0.939 188 D CB 0.834 41.625 40.800 -0.015 0.000 1.170 188 D HN 0.397 nan 8.370 nan 0.000 0.468 189 I N 1.557 122.124 120.570 -0.005 0.000 2.494 189 I HA -0.028 4.142 4.170 -0.001 0.000 0.289 189 I C 0.054 176.228 176.117 0.094 0.000 1.106 189 I CA 0.048 61.382 61.300 0.056 0.000 1.369 189 I CB 0.111 38.148 38.000 0.061 0.000 1.410 189 I HN 0.109 nan 8.210 nan 0.000 0.523 190 D N 8.300 128.787 120.400 0.146 0.000 2.277 190 D HA 0.296 4.936 4.640 -0.001 0.000 0.249 190 D C 0.068 176.492 176.300 0.206 0.000 1.134 190 D CA -0.051 54.033 54.000 0.139 0.000 0.863 190 D CB 1.404 42.331 40.800 0.212 0.000 1.143 190 D HN 0.357 nan 8.370 nan 0.000 0.458 191 M N 2.464 122.099 119.600 0.059 0.000 2.146 191 M HA 0.129 4.609 4.480 -0.001 0.000 0.357 191 M C 0.917 177.235 176.300 0.030 0.000 1.261 191 M CA -0.591 54.649 55.300 -0.100 0.000 1.106 191 M CB 1.216 33.688 32.600 -0.214 0.000 1.612 191 M HN 0.392 nan 8.290 nan 0.000 0.470 192 F N 2.794 122.685 119.950 -0.098 0.000 2.187 192 F HA 0.310 4.836 4.527 -0.001 0.000 0.295 192 F C 0.657 176.458 175.800 0.002 0.000 1.091 192 F CA 1.015 59.019 58.000 0.007 0.000 1.308 192 F CB 0.423 39.439 39.000 0.027 0.000 1.030 192 F HN 0.615 nan 8.300 nan 0.000 0.487 193 A N -0.381 122.456 122.820 0.028 0.000 2.583 193 A HA 0.545 4.865 4.320 -0.001 0.000 0.292 193 A C -1.578 176.018 177.584 0.019 0.000 1.045 193 A CA -0.646 51.379 52.037 -0.020 0.000 0.672 193 A CB 0.318 19.396 19.000 0.130 0.000 1.283 193 A HN 0.061 nan 8.150 nan 0.000 0.419 194 I N 1.291 121.888 120.570 0.045 0.000 2.410 194 I HA 0.376 4.545 4.170 -0.001 0.000 0.286 194 I C -0.546 175.693 176.117 0.203 0.000 1.009 194 I CA -0.181 61.193 61.300 0.123 0.000 1.111 194 I CB 1.801 39.901 38.000 0.167 0.000 1.262 194 I HN 0.651 nan 8.210 nan 0.000 0.443 195 M N 8.808 128.550 119.600 0.236 0.000 2.268 195 M HA 0.309 4.788 4.480 -0.001 0.000 0.340 195 M C -2.492 174.012 176.300 0.341 0.000 1.099 195 M CA -1.622 53.850 55.300 0.287 0.000 1.053 195 M CB 1.023 33.789 32.600 0.276 0.000 1.284 195 M HN 0.164 nan 8.290 nan 0.000 0.410 196 P HA 0.061 nan 4.420 nan 0.000 0.274 196 P C -0.985 176.414 177.300 0.165 0.000 1.231 196 P CA -0.113 63.044 63.100 0.096 0.000 0.790 196 P CB 0.645 31.979 31.700 -0.610 0.000 0.951 197 H N 1.739 120.790 119.070 -0.032 0.000 2.764 197 H HA 0.050 4.605 4.556 -0.001 0.000 0.341 197 H C 1.242 176.474 175.328 -0.159 0.000 1.072 197 H CA -0.227 55.591 56.048 -0.383 0.000 1.444 197 H CB 0.499 29.930 29.762 -0.551 0.000 1.458 197 H HN 0.178 nan 8.280 nan 0.000 0.572 198 L N 3.519 124.378 121.223 -0.605 0.000 2.129 198 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 198 L C 2.070 178.900 176.870 -0.066 0.000 1.087 198 L CA 2.258 56.983 54.840 -0.192 0.000 0.757 198 L CB -1.045 40.871 42.059 -0.238 0.000 0.896 198 L HN 0.833 nan 8.230 nan 0.000 0.434 199 S N -1.633 114.008 115.700 -0.098 0.000 2.584 199 S HA -0.107 4.362 4.470 -0.001 0.000 0.240 199 S C 1.593 176.146 174.600 -0.078 0.000 0.975 199 S CA 0.754 58.970 58.200 0.026 0.000 0.949 199 S CB -0.918 62.371 63.200 0.148 0.000 0.761 199 S HN 0.563 nan 8.310 nan 0.000 0.536 200 N N 0.517 119.054 118.700 -0.272 0.000 2.521 200 N HA 0.128 4.867 4.740 -0.001 0.000 0.188 200 N C -0.237 174.724 175.510 -0.914 0.000 1.146 200 N CA 0.619 53.325 53.050 -0.573 0.000 0.893 200 N CB -0.124 37.826 38.487 -0.896 0.000 0.975 200 N HN 0.562 nan 8.380 nan 0.000 0.451 201 F N -0.198 119.729 119.950 -0.038 0.000 2.668 201 F HA 0.334 4.861 4.527 -0.001 0.000 0.301 201 F C 1.944 177.731 175.800 -0.020 0.000 1.106 201 F CA -0.542 57.442 58.000 -0.027 0.000 1.289 201 F CB 0.205 39.167 39.000 -0.064 0.000 1.006 201 F HN -0.151 nan 8.300 nan 0.000 0.535 202 R N 1.041 121.559 120.500 0.031 0.000 2.082 202 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 202 R C 1.553 177.869 176.300 0.027 0.000 1.136 202 R CA 2.422 58.538 56.100 0.026 0.000 0.935 202 R CB -0.260 30.040 30.300 0.000 0.000 0.842 202 R HN 0.102 nan 8.270 nan 0.000 0.430 203 D N -0.172 120.238 120.400 0.016 0.000 2.104 203 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 203 D C 1.934 178.255 176.300 0.035 0.000 0.994 203 D CA 1.455 55.467 54.000 0.019 0.000 0.830 203 D CB -0.510 40.299 40.800 0.015 0.000 0.959 203 D HN 0.171 nan 8.370 nan 0.000 0.452 204 S N -0.208 115.533 115.700 0.067 0.000 2.359 204 S HA -0.221 4.248 4.470 -0.001 0.000 0.223 204 S C 1.998 176.640 174.600 0.071 0.000 1.039 204 S CA 1.778 60.039 58.200 0.102 0.000 1.042 204 S CB -0.246 63.083 63.200 0.215 0.000 0.915 204 S HN 0.320 nan 8.310 nan 0.000 0.439 205 A N 1.202 124.064 122.820 0.069 0.000 1.898 205 A HA -0.043 4.276 4.320 -0.001 0.000 0.216 205 A C 2.165 179.740 177.584 -0.014 0.000 1.181 205 A CA 1.371 53.422 52.037 0.023 0.000 0.620 205 A CB -0.592 18.418 19.000 0.017 0.000 0.819 205 A HN 0.553 nan 8.150 nan 0.000 0.442 206 R N 0.146 120.638 120.500 -0.014 0.000 2.103 206 R HA -0.151 4.188 4.340 -0.001 0.000 0.242 206 R C 2.534 178.804 176.300 -0.051 0.000 1.142 206 R CA 1.868 57.942 56.100 -0.043 0.000 0.960 206 R CB -0.355 29.930 30.300 -0.024 0.000 0.858 206 R HN 0.710 nan 8.270 nan 0.000 0.439 207 S N -0.818 114.870 115.700 -0.019 0.000 2.522 207 S HA -0.048 4.421 4.470 -0.001 0.000 0.227 207 S C 1.871 176.456 174.600 -0.025 0.000 0.986 207 S CA 1.152 59.343 58.200 -0.016 0.000 0.929 207 S CB 0.309 63.514 63.200 0.008 0.000 0.769 207 S HN 0.213 nan 8.310 nan 0.000 0.529 208 S N 0.019 115.702 115.700 -0.029 0.000 2.439 208 S HA 0.133 4.603 4.470 -0.001 0.000 0.224 208 S C 1.481 176.045 174.600 -0.059 0.000 1.029 208 S CA 0.864 59.046 58.200 -0.030 0.000 0.946 208 S CB -0.116 63.073 63.200 -0.019 0.000 0.797 208 S HN 0.428 nan 8.310 nan 0.000 0.504 209 V N 0.214 120.070 119.914 -0.098 0.000 2.911 209 V HA 0.190 4.310 4.120 -0.001 0.000 0.237 209 V C 1.674 177.575 176.094 -0.323 0.000 1.156 209 V CA 0.901 63.107 62.300 -0.157 0.000 1.180 209 V CB -0.246 31.498 31.823 -0.132 0.000 0.932 209 V HN 0.333 nan 8.190 nan 0.000 0.483 210 T N -0.357 113.982 114.554 -0.359 0.000 3.225 210 T HA 0.130 4.480 4.350 -0.001 0.000 0.347 210 T C 0.649 175.180 174.700 -0.281 0.000 1.254 210 T CA 0.256 61.985 62.100 -0.618 0.000 0.950 210 T CB 0.578 69.242 68.868 -0.339 0.000 1.873 210 T HN 0.213 nan 8.240 nan 0.000 0.563 211 S N -0.149 115.506 115.700 -0.076 0.000 2.525 211 S HA 0.464 4.934 4.470 -0.001 0.000 0.242 211 S C 0.832 175.446 174.600 0.024 0.000 1.164 211 S CA 0.258 58.473 58.200 0.024 0.000 1.154 211 S CB -0.279 62.993 63.200 0.122 0.000 0.875 211 S HN 1.036 nan 8.310 nan 0.000 0.482 212 G N 1.732 110.525 108.800 -0.013 0.000 2.141 212 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.231 212 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.231 212 G C -0.585 174.322 174.900 0.013 0.000 0.984 212 G CA -0.184 44.918 45.100 0.002 0.000 0.660 212 G HN 0.543 nan 8.290 nan 0.000 0.525 213 D N 0.419 120.832 120.400 0.021 0.000 2.340 213 D HA 0.609 5.249 4.640 -0.001 0.000 0.243 213 D C 0.921 177.239 176.300 0.030 0.000 0.988 213 D CA 0.238 54.267 54.000 0.047 0.000 0.959 213 D CB 1.294 42.161 40.800 0.112 0.000 1.226 213 D HN 0.496 nan 8.370 nan 0.000 0.509 214 S N -0.688 115.035 115.700 0.039 0.000 2.576 214 S HA 0.046 4.515 4.470 -0.001 0.000 0.272 214 S C 1.249 175.882 174.600 0.056 0.000 1.352 214 S CA -0.679 57.537 58.200 0.028 0.000 1.021 214 S CB 0.775 63.990 63.200 0.025 0.000 0.887 214 S HN 0.265 nan 8.310 nan 0.000 0.542 215 V N 2.405 122.340 119.914 0.035 0.000 2.358 215 V HA -0.152 3.968 4.120 -0.001 0.000 0.246 215 V C 2.744 178.899 176.094 0.101 0.000 1.047 215 V CA 2.509 64.849 62.300 0.067 0.000 1.035 215 V CB -1.472 30.363 31.823 0.020 0.000 0.658 215 V HN 1.090 nan 8.190 nan 0.000 0.452 216 T N -0.457 114.131 114.554 0.057 0.000 2.652 216 T HA -0.216 4.133 4.350 -0.001 0.000 0.267 216 T C 1.624 176.357 174.700 0.056 0.000 1.039 216 T CA 1.731 63.858 62.100 0.046 0.000 1.153 216 T CB -0.425 68.458 68.868 0.025 0.000 0.863 216 T HN 0.438 nan 8.240 nan 0.000 0.428 217 D N -0.145 120.293 120.400 0.064 0.000 2.218 217 D HA -0.056 4.584 4.640 -0.001 0.000 0.204 217 D C 1.626 177.978 176.300 0.086 0.000 0.976 217 D CA 0.755 54.792 54.000 0.061 0.000 0.853 217 D CB -0.270 40.566 40.800 0.059 0.000 0.939 217 D HN 0.456 nan 8.370 nan 0.000 0.481 218 Y N 0.934 121.234 120.300 -0.000 0.000 2.206 218 Y HA -0.011 4.539 4.550 0.000 0.000 0.292 218 Y C 2.150 178.051 175.900 0.002 0.000 1.123 218 Y CA 0.990 59.090 58.100 0.002 0.000 1.142 218 Y CB -0.310 38.151 38.460 0.002 0.000 1.006 218 Y HN -0.133 nan 8.280 nan 0.000 0.518 219 L N -0.348 120.890 121.223 0.026 0.000 2.093 219 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 219 L C 2.740 179.555 176.870 -0.090 0.000 1.085 219 L CA 1.130 55.936 54.840 -0.057 0.000 0.755 219 L CB -0.881 41.197 42.059 0.033 0.000 0.904 219 L HN 0.329 nan 8.230 nan 0.000 0.435 220 A N 0.270 123.063 122.820 -0.046 0.000 1.883 220 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 220 A C 2.415 179.952 177.584 -0.077 0.000 1.186 220 A CA 1.919 53.929 52.037 -0.045 0.000 0.624 220 A CB -0.635 18.354 19.000 -0.019 0.000 0.822 220 A HN 0.417 nan 8.150 nan 0.000 0.444 221 R N -0.279 120.158 120.500 -0.105 0.000 2.237 221 R HA -0.091 4.248 4.340 -0.001 0.000 0.219 221 R C 1.364 177.555 176.300 -0.182 0.000 1.080 221 R CA 1.942 57.969 56.100 -0.122 0.000 0.995 221 R CB -0.199 30.040 30.300 -0.101 0.000 0.875 221 R HN 0.604 nan 8.270 nan 0.000 0.462 222 T N -3.735 110.667 114.554 -0.254 0.000 3.087 222 T HA 0.283 4.633 4.350 -0.001 0.000 0.283 222 T C 0.791 175.395 174.700 -0.160 0.000 0.956 222 T CA -0.701 61.251 62.100 -0.246 0.000 0.894 222 T CB 0.277 68.887 68.868 -0.430 0.000 1.160 222 T HN 0.002 nan 8.240 nan 0.000 0.532 223 R N 1.503 121.928 120.500 -0.126 0.000 2.138 223 R HA 0.834 5.174 4.340 -0.001 0.000 0.129 223 R C -0.700 175.569 176.300 -0.052 0.000 1.410 223 R CA -0.539 55.517 56.100 -0.073 0.000 1.523 223 R CB 0.345 30.611 30.300 -0.056 0.000 1.468 223 R HN 0.335 nan 8.270 nan 0.000 0.550 224 R N -1.626 118.853 120.500 -0.036 0.000 3.964 224 R HA 0.417 4.756 4.340 -0.001 0.000 0.244 224 R C -1.231 175.059 176.300 -0.018 0.000 1.004 224 R CA -0.065 56.020 56.100 -0.026 0.000 1.148 224 R CB 0.841 31.128 30.300 -0.022 0.000 1.234 224 R HN 0.686 nan 8.270 nan 0.000 0.567 234 D N 0.757 121.172 120.400 0.025 0.000 2.316 234 D HA 0.239 4.879 4.640 -0.001 0.000 0.245 234 D C 1.278 177.601 176.300 0.038 0.000 1.171 234 D CA -0.082 53.935 54.000 0.027 0.000 0.856 234 D CB 1.133 41.947 40.800 0.024 0.000 1.090 234 D HN 0.224 nan 8.370 nan 0.000 0.476 235 R N 2.577 123.100 120.500 0.038 0.000 2.062 235 R HA -0.051 4.288 4.340 -0.001 0.000 0.229 235 R C 1.572 177.906 176.300 0.056 0.000 1.128 235 R CA 0.919 57.048 56.100 0.048 0.000 0.960 235 R CB 0.126 30.448 30.300 0.038 0.000 0.855 235 R HN 0.585 nan 8.270 nan 0.000 0.432 236 E N 0.545 120.774 120.200 0.048 0.000 2.051 236 E HA -0.209 4.141 4.350 -0.001 0.000 0.192 236 E C 2.145 178.784 176.600 0.065 0.000 0.991 236 E CA 0.817 57.250 56.400 0.056 0.000 0.799 236 E CB -0.179 29.549 29.700 0.047 0.000 0.748 236 E HN 0.211 nan 8.360 nan 0.000 0.449 237 R N 0.985 121.517 120.500 0.053 0.000 2.081 237 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 237 R C 2.324 178.648 176.300 0.040 0.000 1.131 237 R CA 1.109 57.237 56.100 0.046 0.000 0.960 237 R CB -0.224 30.095 30.300 0.031 0.000 0.856 237 R HN 0.179 nan 8.270 nan 0.000 0.436 238 I N 0.715 121.319 120.570 0.056 0.000 2.315 238 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 238 I C 1.837 178.038 176.117 0.139 0.000 1.117 238 I CA 1.244 62.589 61.300 0.075 0.000 1.404 238 I CB -0.283 37.788 38.000 0.118 0.000 1.071 238 I HN 0.195 nan 8.210 nan 0.000 0.419 239 D N 0.591 121.076 120.400 0.142 0.000 2.087 239 D HA -0.182 4.458 4.640 -0.001 0.000 0.192 239 D C 2.164 178.542 176.300 0.130 0.000 0.993 239 D CA 1.189 55.287 54.000 0.164 0.000 0.828 239 D CB -0.044 40.821 40.800 0.110 0.000 0.968 239 D HN -0.004 nan 8.370 nan 0.000 0.448 240 L N 0.379 121.649 121.223 0.077 0.000 2.013 240 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 240 L C 2.529 179.395 176.870 -0.008 0.000 1.073 240 L CA 1.322 56.185 54.840 0.039 0.000 0.753 240 L CB -1.224 40.866 42.059 0.051 0.000 0.890 240 L HN 0.250 nan 8.230 nan 0.000 0.432 241 L N -2.510 118.683 121.223 -0.050 0.000 2.042 241 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 241 L C 2.447 179.169 176.870 -0.247 0.000 1.076 241 L CA 1.546 56.287 54.840 -0.166 0.000 0.749 241 L CB -0.589 41.331 42.059 -0.231 0.000 0.893 241 L HN 0.292 nan 8.230 nan 0.000 0.432 242 W N 0.289 121.580 121.300 -0.015 0.000 2.425 242 W HA -0.137 4.522 4.660 -0.001 0.000 0.277 242 W C 2.616 179.118 176.519 -0.029 0.000 1.231 242 W CA 0.848 58.181 57.345 -0.021 0.000 1.248 242 W CB 0.048 29.497 29.460 -0.019 0.000 1.117 242 W HN -0.008 nan 8.180 nan 0.000 0.568 243 K N 0.129 120.616 120.400 0.145 0.000 2.103 243 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 243 K C 1.860 178.470 176.600 0.017 0.000 1.052 243 K CA 1.722 58.057 56.287 0.080 0.000 0.945 243 K CB -0.471 32.052 32.500 0.039 0.000 0.722 243 K HN 0.281 nan 8.250 nan 0.000 0.443 244 I N -1.888 118.662 120.570 -0.033 0.000 2.353 244 I HA -0.080 4.090 4.170 -0.001 0.000 0.248 244 I C 2.188 178.278 176.117 -0.045 0.000 1.119 244 I CA 1.312 62.582 61.300 -0.050 0.000 1.417 244 I CB -0.341 37.617 38.000 -0.070 0.000 1.078 244 I HN -0.100 nan 8.210 nan 0.000 0.421 245 A N 1.670 124.445 122.820 -0.074 0.000 1.908 245 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 245 A C 2.650 180.244 177.584 0.017 0.000 1.181 245 A CA 2.133 54.130 52.037 -0.066 0.000 0.627 245 A CB -0.860 18.043 19.000 -0.163 0.000 0.818 245 A HN 0.602 nan 8.150 nan 0.000 0.445 246 R N -0.365 120.179 120.500 0.074 0.000 2.062 246 R HA -0.082 4.257 4.340 -0.001 0.000 0.231 246 R C 2.345 178.645 176.300 -0.001 0.000 1.136 246 R CA 1.560 57.698 56.100 0.063 0.000 0.948 246 R CB -0.527 29.822 30.300 0.081 0.000 0.845 246 R HN 0.402 nan 8.270 nan 0.000 0.430 247 A N 0.469 123.285 122.820 -0.006 0.000 1.908 247 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 247 A C 2.408 179.970 177.584 -0.037 0.000 1.181 247 A CA 1.868 53.891 52.037 -0.024 0.000 0.627 247 A CB -1.332 17.657 19.000 -0.019 0.000 0.818 247 A HN 0.622 nan 8.150 nan 0.000 0.445 248 G N -0.647 108.137 108.800 -0.027 0.000 2.418 248 G HA2 0.001 3.961 3.960 -0.001 0.000 0.217 248 G HA3 0.001 3.961 3.960 -0.001 0.000 0.217 248 G C 1.756 176.576 174.900 -0.133 0.000 1.158 248 G CA 1.502 46.587 45.100 -0.025 0.000 0.771 248 G HN 0.827 nan 8.290 nan 0.000 0.545 249 A N 0.623 123.375 122.820 -0.114 0.000 1.902 249 A HA 0.001 4.321 4.320 -0.001 0.000 0.217 249 A C 2.411 179.866 177.584 -0.215 0.000 1.181 249 A CA 1.608 53.554 52.037 -0.152 0.000 0.623 249 A CB -0.395 18.558 19.000 -0.078 0.000 0.818 249 A HN 0.340 nan 8.150 nan 0.000 0.443 250 R N 0.032 120.432 120.500 -0.165 0.000 2.148 250 R HA -0.094 4.246 4.340 -0.001 0.000 0.227 250 R C 2.349 178.520 176.300 -0.216 0.000 1.103 250 R CA 1.574 57.571 56.100 -0.171 0.000 0.983 250 R CB -0.156 30.079 30.300 -0.109 0.000 0.874 250 R HN 0.731 nan 8.270 nan 0.000 0.451 251 S N -0.266 115.283 115.700 -0.253 0.000 2.456 251 S HA 0.114 4.584 4.470 -0.001 0.000 0.224 251 S C 2.127 176.336 174.600 -0.653 0.000 1.035 251 S CA 0.366 58.413 58.200 -0.255 0.000 0.940 251 S CB 0.210 63.396 63.200 -0.023 0.000 0.799 251 S HN 0.295 nan 8.310 nan 0.000 0.508 252 A N 1.425 123.535 122.820 -1.184 0.000 1.908 252 A HA 0.027 4.347 4.320 -0.001 0.000 0.218 252 A C 2.124 179.305 177.584 -0.672 0.000 1.181 252 A CA 1.754 52.736 52.037 -1.757 0.000 0.627 252 A CB -0.863 17.451 19.000 -1.144 0.000 0.818 252 A HN 0.425 nan 8.150 nan 0.000 0.445 253 V N -0.475 119.177 119.914 -0.437 0.000 3.596 253 V HA 0.299 4.418 4.120 -0.001 0.000 0.289 253 V C 1.471 177.301 176.094 -0.440 0.000 1.336 253 V CA 0.715 62.814 62.300 -0.336 0.000 1.137 253 V CB -0.809 30.840 31.823 -0.290 0.000 0.966 253 V HN 1.023 nan 8.190 nan 0.000 0.428 254 G N 1.153 109.773 108.800 -0.301 0.000 2.390 254 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.299 254 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.299 254 G C 0.796 175.555 174.900 -0.236 0.000 1.002 254 G CA 0.840 45.812 45.100 -0.213 0.000 0.979 254 G HN 0.458 nan 8.290 nan 0.000 0.513 255 T N -0.327 114.084 114.554 -0.238 0.000 2.653 255 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 255 T C 2.081 176.686 174.700 -0.158 0.000 1.035 255 T CA 1.898 63.872 62.100 -0.211 0.000 1.154 255 T CB -0.099 68.665 68.868 -0.174 0.000 0.862 255 T HN 0.711 nan 8.240 nan 0.000 0.441 256 E N 0.736 120.864 120.200 -0.119 0.000 2.033 256 E HA 0.077 4.427 4.350 -0.001 0.000 0.189 256 E C 2.688 179.238 176.600 -0.082 0.000 0.979 256 E CA 0.741 57.088 56.400 -0.088 0.000 0.802 256 E CB -0.244 29.421 29.700 -0.059 0.000 0.763 256 E HN 0.449 nan 8.360 nan 0.000 0.449 257 A N 1.733 124.512 122.820 -0.068 0.000 1.986 257 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 257 A C 1.950 179.489 177.584 -0.076 0.000 1.171 257 A CA 1.216 53.226 52.037 -0.045 0.000 0.640 257 A CB -0.458 18.536 19.000 -0.010 0.000 0.811 257 A HN 0.072 nan 8.150 nan 0.000 0.451 258 R N -0.934 119.492 120.500 -0.123 0.000 2.328 258 R HA 0.083 4.423 4.340 -0.001 0.000 0.200 258 R C 1.443 177.635 176.300 -0.180 0.000 0.983 258 R CA 0.311 56.318 56.100 -0.155 0.000 1.062 258 R CB -0.089 30.084 30.300 -0.211 0.000 0.956 258 R HN 0.493 nan 8.270 nan 0.000 0.479 259 R N 0.469 120.875 120.500 -0.156 0.000 2.280 259 R HA -0.008 4.331 4.340 -0.001 0.000 0.195 259 R C 0.753 176.934 176.300 -0.198 0.000 0.935 259 R CA 0.466 56.468 56.100 -0.164 0.000 1.033 259 R CB 0.381 30.610 30.300 -0.118 0.000 0.964 259 R HN 0.328 nan 8.270 nan 0.000 0.489 260 Q N -1.336 118.351 119.800 -0.189 0.000 3.017 260 Q HA 0.364 4.703 4.340 -0.001 0.000 0.299 260 Q C -0.991 174.859 176.000 -0.250 0.000 1.046 260 Q CA -0.866 54.825 55.803 -0.186 0.000 0.821 260 Q CB 0.976 29.699 28.738 -0.026 0.000 1.481 260 Q HN -0.105 nan 8.270 nan 0.000 0.494 261 F N 0.222 120.196 119.950 0.040 0.000 2.450 261 F HA 0.562 5.089 4.527 -0.001 0.000 0.332 261 F C 0.380 176.209 175.800 0.048 0.000 1.093 261 F CA -1.128 56.879 58.000 0.013 0.000 1.003 261 F CB 1.765 40.779 39.000 0.024 0.000 1.151 261 F HN 0.263 nan 8.300 nan 0.000 0.474 262 R N 1.862 122.493 120.500 0.218 0.000 2.758 262 R HA 0.514 4.853 4.340 -0.001 0.000 0.265 262 R C -1.585 174.735 176.300 0.034 0.000 1.016 262 R CA -1.010 55.188 56.100 0.164 0.000 1.040 262 R CB 1.710 32.078 30.300 0.112 0.000 1.152 262 R HN 0.604 nan 8.270 nan 0.000 0.503 263 Y N -1.027 119.325 120.300 0.086 0.000 2.581 263 Y HA 0.202 4.751 4.550 -0.001 0.000 0.345 263 Y C -0.393 175.539 175.900 0.053 0.000 1.036 263 Y CA -0.859 57.276 58.100 0.059 0.000 1.042 263 Y CB 2.099 40.585 38.460 0.043 0.000 1.289 263 Y HN 0.437 nan 8.280 nan 0.000 0.471 264 D N 1.212 121.736 120.400 0.206 0.000 2.420 264 D HA 0.473 5.112 4.640 -0.001 0.000 0.255 264 D C 0.482 176.867 176.300 0.142 0.000 1.185 264 D CA 0.856 54.939 54.000 0.138 0.000 0.904 264 D CB 0.440 41.295 40.800 0.093 0.000 1.102 264 D HN 0.859 nan 8.370 nan 0.000 0.534 265 G N 4.613 113.488 108.800 0.125 0.000 2.536 265 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.280 265 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.280 265 G C 0.433 175.401 174.900 0.114 0.000 1.152 265 G CA 0.487 45.641 45.100 0.090 0.000 0.970 265 G HN 0.618 nan 8.290 nan 0.000 0.549 266 D N 0.134 120.594 120.400 0.100 0.000 2.427 266 D HA 0.399 5.039 4.640 -0.001 0.000 0.224 266 D C 0.916 177.347 176.300 0.219 0.000 1.157 266 D CA 0.233 54.303 54.000 0.116 0.000 0.828 266 D CB 0.144 40.974 40.800 0.050 0.000 0.974 266 D HN 0.589 nan 8.370 nan 0.000 0.498 267 M N 1.035 120.774 119.600 0.232 0.000 2.294 267 M HA 0.262 4.742 4.480 -0.001 0.000 0.335 267 M C -0.869 175.465 176.300 0.057 0.000 1.079 267 M CA -0.775 54.615 55.300 0.150 0.000 0.982 267 M CB 1.513 34.164 32.600 0.084 0.000 1.651 267 M HN -0.204 nan 8.290 nan 0.000 0.437 268 N N 5.122 123.697 118.700 -0.209 0.000 2.420 268 N HA 0.080 4.820 4.740 -0.001 0.000 0.262 268 N C 0.227 175.495 175.510 -0.403 0.000 1.144 268 N CA -0.027 52.520 53.050 -0.838 0.000 0.952 268 N CB 0.577 38.601 38.487 -0.772 0.000 1.081 268 N HN 0.703 nan 8.380 nan 0.000 0.480 269 I N 2.217 122.591 120.570 -0.326 0.000 3.793 269 I HA 0.159 4.328 4.170 -0.001 0.000 0.315 269 I C 1.533 177.653 176.117 0.006 0.000 1.275 269 I CA 0.487 61.745 61.300 -0.070 0.000 1.214 269 I CB -1.584 36.414 38.000 -0.003 0.000 1.018 269 I HN 0.746 nan 8.210 nan 0.000 0.439 270 G N 0.900 109.680 108.800 -0.033 0.000 2.660 270 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.215 270 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.215 270 G C -0.420 174.657 174.900 0.295 0.000 1.345 270 G CA -0.562 44.658 45.100 0.200 0.000 0.877 270 G HN -0.033 nan 8.290 nan 0.000 0.549 271 V N 1.184 121.222 119.914 0.206 0.000 2.461 271 V HA 0.635 4.755 4.120 -0.001 0.000 0.275 271 V C 0.813 176.947 176.094 0.067 0.000 1.047 271 V CA 0.547 62.879 62.300 0.052 0.000 0.955 271 V CB 0.907 32.694 31.823 -0.060 0.000 0.988 271 V HN 0.915 nan 8.190 nan 0.000 0.471 272 I N 4.278 124.885 120.570 0.061 0.000 2.775 272 I HA 0.476 4.645 4.170 -0.001 0.000 0.295 272 I C 0.170 176.335 176.117 0.080 0.000 1.287 272 I CA -0.326 61.026 61.300 0.087 0.000 1.029 272 I CB 2.694 40.753 38.000 0.097 0.000 1.282 272 I HN 0.729 nan 8.210 nan 0.000 0.426 273 T N 1.456 116.080 114.554 0.115 0.000 2.849 273 T HA 0.213 4.563 4.350 -0.001 0.000 0.284 273 T C 0.736 175.531 174.700 0.157 0.000 1.004 273 T CA -0.266 61.904 62.100 0.116 0.000 1.021 273 T CB 1.036 69.998 68.868 0.157 0.000 1.013 273 T HN 0.596 nan 8.240 nan 0.000 0.527 274 D N 0.253 120.748 120.400 0.159 0.000 2.149 274 D HA -0.118 4.522 4.640 -0.001 0.000 0.194 274 D C 1.384 177.815 176.300 0.218 0.000 1.001 274 D CA 1.302 55.403 54.000 0.169 0.000 0.849 274 D CB -0.411 40.493 40.800 0.173 0.000 0.939 274 D HN 0.620 nan 8.370 nan 0.000 0.449 275 F N 1.554 121.612 119.950 0.179 0.000 2.113 275 F HA -0.100 4.427 4.527 -0.001 0.000 0.297 275 F C 2.241 178.127 175.800 0.143 0.000 1.103 275 F CA 1.271 59.384 58.000 0.189 0.000 1.248 275 F CB -0.004 39.199 39.000 0.338 0.000 0.999 275 F HN -0.112 nan 8.300 nan 0.000 0.475 276 E N 0.004 120.410 120.200 0.343 0.000 2.130 276 E HA -0.267 4.082 4.350 -0.001 0.000 0.196 276 E C 2.022 178.659 176.600 0.063 0.000 0.998 276 E CA 1.668 58.191 56.400 0.206 0.000 0.806 276 E CB -0.404 29.423 29.700 0.210 0.000 0.738 276 E HN 0.497 nan 8.360 nan 0.000 0.459 277 L N 0.201 121.455 121.223 0.052 0.000 2.249 277 L HA 0.035 4.374 4.340 -0.001 0.000 0.207 277 L C 1.880 178.730 176.870 -0.034 0.000 1.090 277 L CA 1.329 56.181 54.840 0.021 0.000 0.802 277 L CB -0.004 42.084 42.059 0.048 0.000 0.947 277 L HN -0.090 nan 8.230 nan 0.000 0.453 278 E N -0.014 120.139 120.200 -0.079 0.000 2.070 278 E HA -0.238 4.112 4.350 -0.001 0.000 0.197 278 E C 2.153 178.641 176.600 -0.187 0.000 1.004 278 E CA 2.082 58.393 56.400 -0.148 0.000 0.805 278 E CB -0.303 29.248 29.700 -0.248 0.000 0.744 278 E HN 0.455 nan 8.360 nan 0.000 0.451 279 V N 1.078 120.831 119.914 -0.268 0.000 2.332 279 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 279 V C 2.447 178.505 176.094 -0.060 0.000 1.055 279 V CA 2.205 64.400 62.300 -0.176 0.000 1.038 279 V CB -0.573 31.182 31.823 -0.114 0.000 0.651 279 V HN 0.260 nan 8.190 nan 0.000 0.450 280 R N 0.508 120.988 120.500 -0.033 0.000 2.091 280 R HA -0.198 4.142 4.340 -0.001 0.000 0.238 280 R C 2.135 178.431 176.300 -0.006 0.000 1.136 280 R CA 2.158 58.256 56.100 -0.004 0.000 0.959 280 R CB -0.316 29.988 30.300 0.008 0.000 0.856 280 R HN 0.541 nan 8.270 nan 0.000 0.437 281 N N 0.570 119.264 118.700 -0.010 0.000 2.188 281 N HA -0.112 4.628 4.740 -0.001 0.000 0.184 281 N C 1.613 177.122 175.510 -0.003 0.000 1.018 281 N CA 1.499 54.551 53.050 0.004 0.000 0.858 281 N CB -0.400 38.092 38.487 0.008 0.000 0.989 281 N HN 0.365 nan 8.380 nan 0.000 0.426 282 A N 1.213 124.018 122.820 -0.025 0.000 1.933 282 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 282 A C 2.355 179.934 177.584 -0.007 0.000 1.175 282 A CA 0.878 52.904 52.037 -0.019 0.000 0.628 282 A CB -0.637 18.339 19.000 -0.040 0.000 0.814 282 A HN 0.192 nan 8.150 nan 0.000 0.444 283 L N -0.465 120.756 121.223 -0.003 0.000 2.027 283 L HA -0.158 4.181 4.340 -0.001 0.000 0.206 283 L C 2.175 179.014 176.870 -0.052 0.000 1.074 283 L CA 1.144 55.986 54.840 0.003 0.000 0.745 283 L CB -0.676 41.412 42.059 0.049 0.000 0.898 283 L HN 0.304 nan 8.230 nan 0.000 0.433 284 N N -0.183 118.474 118.700 -0.072 0.000 2.289 284 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 284 N C 1.905 177.252 175.510 -0.270 0.000 1.016 284 N CA 0.785 53.720 53.050 -0.192 0.000 0.872 284 N CB -0.204 38.215 38.487 -0.114 0.000 0.973 284 N HN 0.223 nan 8.380 nan 0.000 0.433 285 R N 0.993 121.460 120.500 -0.055 0.000 2.075 285 R HA 0.043 4.383 4.340 -0.001 0.000 0.230 285 R C 1.872 178.173 176.300 0.001 0.000 1.140 285 R CA 0.944 57.076 56.100 0.052 0.000 0.928 285 R CB -0.217 30.115 30.300 0.052 0.000 0.834 285 R HN 0.141 nan 8.270 nan 0.000 0.429 286 R N 0.441 120.930 120.500 -0.018 0.000 2.154 286 R HA -0.119 4.221 4.340 -0.001 0.000 0.248 286 R C 2.069 178.344 176.300 -0.041 0.000 1.155 286 R CA 1.458 57.549 56.100 -0.015 0.000 0.979 286 R CB -1.050 29.244 30.300 -0.011 0.000 0.869 286 R HN 0.322 nan 8.270 nan 0.000 0.452 287 A N 0.829 123.584 122.820 -0.108 0.000 1.933 287 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 287 A C 1.858 179.372 177.584 -0.117 0.000 1.175 287 A CA 1.340 53.286 52.037 -0.150 0.000 0.628 287 A CB -0.547 18.305 19.000 -0.247 0.000 0.814 287 A HN 0.303 nan 8.150 nan 0.000 0.444 288 H N -0.510 118.556 119.070 -0.006 0.000 2.395 288 H HA 0.098 4.654 4.556 -0.001 0.000 0.299 288 H C 2.481 177.804 175.328 -0.009 0.000 1.070 288 H CA 1.110 57.154 56.048 -0.006 0.000 1.356 288 H CB -0.558 29.203 29.762 -0.002 0.000 1.401 288 H HN 0.512 nan 8.280 nan 0.000 0.524 289 A N 1.075 123.956 122.820 0.103 0.000 2.070 289 A HA -0.002 4.317 4.320 -0.001 0.000 0.220 289 A C 1.738 179.338 177.584 0.027 0.000 1.159 289 A CA 0.742 52.813 52.037 0.056 0.000 0.656 289 A CB -0.347 18.673 19.000 0.034 0.000 0.800 289 A HN 0.096 nan 8.150 nan 0.000 0.453 290 V N -2.165 117.756 119.914 0.012 0.000 3.653 290 V HA 0.465 4.585 4.120 -0.001 0.000 0.281 290 V C 1.854 177.951 176.094 0.006 0.000 1.132 290 V CA 0.234 62.530 62.300 -0.007 0.000 0.915 290 V CB 0.775 32.579 31.823 -0.031 0.000 1.241 290 V HN 0.264 nan 8.190 nan 0.000 0.441 291 G N -0.729 108.067 108.800 -0.007 0.000 3.181 291 G HA2 0.428 4.387 3.960 -0.001 0.000 0.219 291 G HA3 0.428 4.387 3.960 -0.001 0.000 0.219 291 G C 0.294 175.205 174.900 0.018 0.000 1.182 291 G CA 0.732 45.837 45.100 0.009 0.000 0.791 291 G HN 0.839 nan 8.290 nan 0.000 0.537 292 A N -0.508 122.315 122.820 0.005 0.000 2.252 292 A HA 0.708 5.027 4.320 -0.001 0.000 0.305 292 A C 0.425 178.033 177.584 0.039 0.000 1.097 292 A CA -0.501 51.534 52.037 -0.003 0.000 0.849 292 A CB 0.954 19.922 19.000 -0.052 0.000 1.142 292 A HN 0.205 nan 8.150 nan 0.000 0.499 293 Q N 0.169 119.986 119.800 0.029 0.000 2.247 293 Q HA 0.172 4.511 4.340 -0.001 0.000 0.184 293 Q C -0.721 175.242 176.000 -0.061 0.000 1.067 293 Q CA -0.440 55.413 55.803 0.083 0.000 1.115 293 Q CB 0.080 28.857 28.738 0.064 0.000 1.147 293 Q HN 0.708 nan 8.270 nan 0.000 0.599 294 D N 0.551 120.948 120.400 -0.004 0.000 2.472 294 D HA 0.022 4.661 4.640 -0.001 0.000 0.237 294 D C 0.822 177.081 176.300 -0.068 0.000 1.141 294 D CA 0.278 54.229 54.000 -0.080 0.000 0.875 294 D CB 0.822 41.639 40.800 0.027 0.000 1.192 294 D HN 0.327 nan 8.370 nan 0.000 0.450 295 V N -0.313 119.553 119.914 -0.081 0.000 3.562 295 V HA 0.192 4.311 4.120 -0.001 0.000 0.270 295 V C 0.441 176.512 176.094 -0.039 0.000 1.418 295 V CA -0.136 62.131 62.300 -0.056 0.000 1.033 295 V CB 0.323 32.107 31.823 -0.064 0.000 0.820 295 V HN 0.202 nan 8.190 nan 0.000 0.441 296 V N 2.557 122.449 119.914 -0.036 0.000 2.313 296 V HA 0.472 4.592 4.120 -0.001 0.000 0.278 296 V C 0.447 176.502 176.094 -0.065 0.000 1.017 296 V CA -0.093 62.173 62.300 -0.056 0.000 0.823 296 V CB 1.202 33.023 31.823 -0.004 0.000 1.010 296 V HN 0.349 nan 8.190 nan 0.000 0.443 297 Q N 3.427 123.162 119.800 -0.109 0.000 2.282 297 Q HA 0.217 4.557 4.340 -0.001 0.000 0.206 297 Q C 0.430 176.459 176.000 0.048 0.000 0.878 297 Q CA 0.343 56.136 55.803 -0.017 0.000 0.944 297 Q CB 0.547 29.305 28.738 0.034 0.000 1.100 297 Q HN 1.018 nan 8.270 nan 0.000 0.509 298 H N -4.079 115.011 119.070 0.033 0.000 2.932 298 H HA 0.502 5.058 4.556 -0.001 0.000 0.307 298 H C -0.248 175.101 175.328 0.036 0.000 1.391 298 H CA -0.534 55.531 56.048 0.028 0.000 1.130 298 H CB 0.417 30.195 29.762 0.025 0.000 1.836 298 H HN -0.023 nan 8.280 nan 0.000 0.522 299 G N 0.127 109.104 108.800 0.294 0.000 2.590 299 G HA2 0.232 4.191 3.960 -0.001 0.000 0.276 299 G HA3 0.232 4.191 3.960 -0.001 0.000 0.276 299 G C -0.184 174.855 174.900 0.232 0.000 1.337 299 G CA -0.058 45.158 45.100 0.194 0.000 1.030 299 G HN 0.577 nan 8.290 nan 0.000 0.534 300 T N -0.811 113.810 114.554 0.110 0.000 2.868 300 T HA 0.132 4.482 4.350 -0.001 0.000 0.292 300 T C 1.476 176.180 174.700 0.007 0.000 1.028 300 T CA 0.069 62.190 62.100 0.035 0.000 1.059 300 T CB 1.271 70.119 68.868 -0.034 0.000 0.991 300 T HN 0.624 nan 8.240 nan 0.000 0.531 301 E N 0.946 121.105 120.200 -0.067 0.000 2.265 301 E HA -0.122 4.228 4.350 -0.001 0.000 0.196 301 E C 1.795 178.255 176.600 -0.234 0.000 0.996 301 E CA 1.216 57.543 56.400 -0.121 0.000 0.832 301 E CB -0.020 29.558 29.700 -0.203 0.000 0.756 301 E HN 0.377 nan 8.360 nan 0.000 0.491 302 Q N -0.050 119.565 119.800 -0.307 0.000 2.500 302 Q HA 0.007 4.346 4.340 -0.001 0.000 0.213 302 Q C 0.306 176.202 176.000 -0.173 0.000 0.974 302 Q CA 0.620 56.216 55.803 -0.346 0.000 0.918 302 Q CB 0.072 28.490 28.738 -0.533 0.000 0.980 302 Q HN 0.307 nan 8.270 nan 0.000 0.505 303 N N 0.310 118.958 118.700 -0.088 0.000 2.365 303 N HA 0.044 4.783 4.740 -0.001 0.000 0.257 303 N C -0.773 174.706 175.510 -0.052 0.000 1.287 303 N CA -0.048 52.970 53.050 -0.053 0.000 0.882 303 N CB 0.418 38.904 38.487 -0.001 0.000 1.250 303 N HN 0.260 nan 8.380 nan 0.000 0.507 304 N N 2.121 120.785 118.700 -0.060 0.000 2.422 304 N HA 0.155 4.895 4.740 -0.001 0.000 0.264 304 N C -1.588 173.871 175.510 -0.085 0.000 1.063 304 N CA -1.535 51.501 53.050 -0.023 0.000 0.959 304 N CB 1.722 40.230 38.487 0.035 0.000 1.087 304 N HN -0.054 nan 8.380 nan 0.000 0.483 305 P HA -0.007 nan 4.420 nan 0.000 0.233 305 P C -0.692 176.290 177.300 -0.528 0.000 1.167 305 P CA 0.759 63.621 63.100 -0.395 0.000 0.770 305 P CB 0.019 31.406 31.700 -0.521 0.000 0.837 306 F N 2.762 122.726 119.950 0.023 0.000 2.453 306 F HA 0.377 4.904 4.527 -0.001 0.000 0.358 306 F C -2.126 173.710 175.800 0.060 0.000 1.129 306 F CA -2.869 55.155 58.000 0.039 0.000 1.200 306 F CB 0.816 39.834 39.000 0.030 0.000 1.431 306 F HN -0.178 nan 8.300 nan 0.000 0.503 307 P HA 0.078 nan 4.420 nan 0.000 0.276 307 P C -0.362 177.077 177.300 0.232 0.000 1.235 307 P CA -0.069 63.163 63.100 0.219 0.000 0.772 307 P CB 1.190 33.053 31.700 0.271 0.000 0.871 308 E N 1.946 122.282 120.200 0.227 0.000 2.343 308 E HA 0.321 4.671 4.350 -0.001 0.000 0.269 308 E C 0.329 177.047 176.600 0.197 0.000 1.047 308 E CA -0.665 55.851 56.400 0.195 0.000 0.874 308 E CB 0.980 30.793 29.700 0.188 0.000 1.033 308 E HN 0.463 nan 8.360 nan 0.000 0.409 309 A N 2.810 125.710 122.820 0.132 0.000 2.842 309 A HA 0.069 4.389 4.320 -0.001 0.000 0.298 309 A C -0.203 177.423 177.584 0.069 0.000 1.293 309 A CA -0.651 51.438 52.037 0.087 0.000 0.959 309 A CB -0.511 18.519 19.000 0.050 0.000 1.119 309 A HN 0.484 nan 8.150 nan 0.000 0.564 310 D N 0.528 120.989 120.400 0.101 0.000 2.488 310 D HA -0.025 4.614 4.640 -0.001 0.000 0.238 310 D C 0.276 176.582 176.300 0.009 0.000 1.138 310 D CA 0.235 54.275 54.000 0.066 0.000 0.873 310 D CB 0.717 41.581 40.800 0.106 0.000 1.183 310 D HN 0.647 nan 8.370 nan 0.000 0.458 311 E N 0.236 120.425 120.200 -0.018 0.000 3.385 311 E HA 0.247 4.597 4.350 -0.001 0.000 0.206 311 E C -0.819 175.736 176.600 -0.076 0.000 0.997 311 E CA -0.950 55.419 56.400 -0.052 0.000 1.278 311 E CB 0.211 29.892 29.700 -0.032 0.000 1.165 311 E HN 0.297 nan 8.360 nan 0.000 0.452 312 K N 0.936 121.279 120.400 -0.096 0.000 2.578 312 K HA 0.345 4.665 4.320 -0.001 0.000 0.263 312 K C -2.129 174.399 176.600 -0.120 0.000 0.973 312 K CA -0.449 55.780 56.287 -0.097 0.000 0.909 312 K CB 1.146 33.613 32.500 -0.055 0.000 1.326 312 K HN 0.177 nan 8.250 nan 0.000 0.440 313 I N 3.970 124.432 120.570 -0.181 0.000 2.474 313 I HA 0.419 4.588 4.170 -0.001 0.000 0.294 313 I C -0.975 175.103 176.117 -0.064 0.000 1.005 313 I CA -0.713 60.464 61.300 -0.205 0.000 1.113 313 I CB 1.346 39.020 38.000 -0.543 0.000 1.289 313 I HN 0.544 nan 8.210 nan 0.000 0.436 314 F N 7.472 127.372 119.950 -0.083 0.000 2.424 314 F HA 0.596 5.123 4.527 -0.001 0.000 0.356 314 F C -0.554 175.248 175.800 0.004 0.000 1.110 314 F CA -0.429 57.549 58.000 -0.036 0.000 1.161 314 F CB 0.649 39.655 39.000 0.010 0.000 1.115 314 F HN 0.092 nan 8.300 nan 0.000 0.507 315 V N 6.920 126.382 119.914 -0.752 0.000 2.495 315 V HA 0.509 4.629 4.120 -0.001 0.000 0.298 315 V C -0.832 174.837 176.094 -0.709 0.000 1.031 315 V CA -0.846 61.067 62.300 -0.645 0.000 0.871 315 V CB 1.755 33.178 31.823 -0.668 0.000 0.988 315 V HN 0.544 nan 8.190 nan 0.000 0.432 316 V N 3.642 123.309 119.914 -0.411 0.000 2.409 316 V HA 0.369 4.489 4.120 -0.001 0.000 0.290 316 V C 0.296 176.332 176.094 -0.097 0.000 1.017 316 V CA -0.310 61.844 62.300 -0.245 0.000 0.841 316 V CB 1.767 33.541 31.823 -0.081 0.000 1.003 316 V HN 0.891 nan 8.190 nan 0.000 0.426 317 S N 2.851 118.508 115.700 -0.073 0.000 2.593 317 S HA 0.378 4.847 4.470 -0.001 0.000 0.269 317 S C 1.583 176.176 174.600 -0.013 0.000 1.334 317 S CA 0.226 58.412 58.200 -0.023 0.000 1.015 317 S CB 1.487 64.693 63.200 0.009 0.000 0.912 317 S HN 1.006 nan 8.310 nan 0.000 0.541 318 A N 1.440 124.232 122.820 -0.046 0.000 2.131 318 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 318 A C 2.068 179.679 177.584 0.045 0.000 1.158 318 A CA 1.890 53.950 52.037 0.038 0.000 0.665 318 A CB -1.071 17.994 19.000 0.109 0.000 0.795 318 A HN 0.890 nan 8.150 nan 0.000 0.460 319 T N -4.954 109.610 114.554 0.016 0.000 3.088 319 T HA 0.387 4.736 4.350 -0.001 0.000 0.259 319 T C 1.532 176.246 174.700 0.022 0.000 1.122 319 T CA 1.112 63.226 62.100 0.023 0.000 1.095 319 T CB 0.173 69.049 68.868 0.013 0.000 0.930 319 T HN 1.578 nan 8.240 nan 0.000 0.508 320 G N 1.172 109.984 108.800 0.020 0.000 2.258 320 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.233 320 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.233 320 G C -0.123 174.785 174.900 0.013 0.000 1.006 320 G CA -0.110 45.004 45.100 0.023 0.000 0.620 320 G HN 0.641 nan 8.290 nan 0.000 0.511 321 E N 1.324 121.527 120.200 0.004 0.000 2.415 321 E HA 0.455 4.804 4.350 -0.001 0.000 0.262 321 E C 0.557 177.131 176.600 -0.043 0.000 1.038 321 E CA 0.696 57.094 56.400 -0.004 0.000 0.921 321 E CB 0.795 30.497 29.700 0.002 0.000 0.950 321 E HN 0.613 nan 8.360 nan 0.000 0.438 322 S N 2.272 117.945 115.700 -0.046 0.000 2.536 322 S HA 0.554 5.024 4.470 -0.001 0.000 0.298 322 S C -0.797 173.730 174.600 -0.121 0.000 1.083 322 S CA -0.976 57.143 58.200 -0.134 0.000 0.995 322 S CB 1.884 65.081 63.200 -0.005 0.000 1.058 322 S HN 0.590 nan 8.310 nan 0.000 0.488 323 Q N 1.189 120.833 119.800 -0.259 0.000 2.633 323 Q HA 0.490 4.830 4.340 -0.001 0.000 0.289 323 Q C -1.818 174.105 176.000 -0.128 0.000 0.940 323 Q CA -1.155 54.566 55.803 -0.136 0.000 0.785 323 Q CB 1.120 29.779 28.738 -0.130 0.000 1.467 323 Q HN 0.559 nan 8.270 nan 0.000 0.401 324 M N 2.127 121.707 119.600 -0.033 0.000 2.264 324 M HA 0.551 5.031 4.480 -0.001 0.000 0.352 324 M C -0.947 175.296 176.300 -0.096 0.000 1.173 324 M CA -0.420 54.867 55.300 -0.021 0.000 1.075 324 M CB 0.889 33.497 32.600 0.013 0.000 1.621 324 M HN 0.645 nan 8.290 nan 0.000 0.457 325 L N 1.822 122.964 121.223 -0.135 0.000 2.408 325 L HA 0.540 4.880 4.340 -0.001 0.000 0.268 325 L C 0.514 177.302 176.870 -0.138 0.000 0.986 325 L CA -0.919 53.830 54.840 -0.151 0.000 0.820 325 L CB 2.279 44.204 42.059 -0.223 0.000 1.303 325 L HN 0.751 nan 8.230 nan 0.000 0.411 326 T N -2.028 112.462 114.554 -0.106 0.000 2.882 326 T HA 0.181 4.531 4.350 -0.001 0.000 0.287 326 T C 1.052 175.685 174.700 -0.112 0.000 1.014 326 T CA -0.523 61.520 62.100 -0.094 0.000 1.049 326 T CB 1.375 70.204 68.868 -0.065 0.000 1.001 326 T HN 0.658 nan 8.240 nan 0.000 0.525 327 R N 0.726 121.161 120.500 -0.108 0.000 2.249 327 R HA -0.084 4.256 4.340 -0.001 0.000 0.230 327 R C 2.122 178.371 176.300 -0.085 0.000 1.121 327 R CA 1.470 57.503 56.100 -0.111 0.000 0.997 327 R CB -0.986 29.260 30.300 -0.090 0.000 0.867 327 R HN 0.928 nan 8.270 nan 0.000 0.465 328 G N -0.117 108.642 108.800 -0.069 0.000 2.437 328 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.212 328 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.212 328 G C 1.090 175.961 174.900 -0.049 0.000 1.174 328 G CA -0.087 44.982 45.100 -0.051 0.000 0.811 328 G HN 0.374 nan 8.290 nan 0.000 0.537 329 Q N -0.225 119.543 119.800 -0.053 0.000 2.436 329 Q HA 0.134 4.474 4.340 -0.001 0.000 0.209 329 Q C 2.175 178.150 176.000 -0.041 0.000 0.965 329 Q CA 0.258 56.037 55.803 -0.040 0.000 0.910 329 Q CB -0.065 28.648 28.738 -0.041 0.000 0.980 329 Q HN 0.402 nan 8.270 nan 0.000 0.491 330 L N 1.057 122.230 121.223 -0.084 0.000 2.109 330 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 330 L C 1.668 178.487 176.870 -0.086 0.000 1.086 330 L CA 1.763 56.536 54.840 -0.112 0.000 0.760 330 L CB -0.095 41.861 42.059 -0.173 0.000 0.910 330 L HN -0.037 nan 8.230 nan 0.000 0.437 331 K N -0.392 119.958 120.400 -0.083 0.000 2.025 331 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 331 K C 1.954 178.507 176.600 -0.079 0.000 1.049 331 K CA 1.743 57.970 56.287 -0.100 0.000 0.933 331 K CB -0.268 32.190 32.500 -0.070 0.000 0.714 331 K HN 0.406 nan 8.250 nan 0.000 0.438 332 E N 0.304 120.478 120.200 -0.042 0.000 2.085 332 E HA -0.235 4.115 4.350 -0.001 0.000 0.194 332 E C 1.917 178.495 176.600 -0.037 0.000 0.994 332 E CA 1.423 57.802 56.400 -0.034 0.000 0.801 332 E CB -0.222 29.468 29.700 -0.016 0.000 0.743 332 E HN 0.303 nan 8.360 nan 0.000 0.453 333 Y N 1.407 121.628 120.300 -0.132 0.000 2.089 333 Y HA -0.252 4.298 4.550 -0.001 0.000 0.282 333 Y C 2.044 177.842 175.900 -0.170 0.000 1.139 333 Y CA 1.716 59.730 58.100 -0.144 0.000 1.123 333 Y CB -0.143 38.219 38.460 -0.163 0.000 0.980 333 Y HN -0.043 nan 8.280 nan 0.000 0.493 334 I N -0.093 120.447 120.570 -0.051 0.000 2.145 334 I HA -0.376 3.793 4.170 -0.001 0.000 0.244 334 I C 2.636 178.636 176.117 -0.196 0.000 1.075 334 I CA 1.689 62.861 61.300 -0.212 0.000 1.332 334 I CB -1.382 36.348 38.000 -0.450 0.000 1.033 334 I HN 0.441 nan 8.210 nan 0.000 0.410 335 G N -0.118 108.585 108.800 -0.162 0.000 2.440 335 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.218 335 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.218 335 G C 1.583 176.424 174.900 -0.098 0.000 1.154 335 G CA 0.639 45.680 45.100 -0.099 0.000 0.767 335 G HN 0.382 nan 8.290 nan 0.000 0.552 336 Q N -0.575 119.128 119.800 -0.161 0.000 1.993 336 Q HA -0.111 4.229 4.340 -0.001 0.000 0.202 336 Q C 2.918 178.817 176.000 -0.168 0.000 0.984 336 Q CA 1.587 57.286 55.803 -0.174 0.000 0.837 336 Q CB -0.107 28.469 28.738 -0.270 0.000 0.902 336 Q HN 0.338 nan 8.270 nan 0.000 0.423 337 Q N -0.051 119.575 119.800 -0.289 0.000 2.170 337 Q HA -0.129 4.210 4.340 -0.001 0.000 0.203 337 Q C 1.969 178.017 176.000 0.080 0.000 0.976 337 Q CA 1.146 56.849 55.803 -0.167 0.000 0.858 337 Q CB -0.154 28.360 28.738 -0.375 0.000 0.907 337 Q HN 0.339 nan 8.270 nan 0.000 0.433 338 R N -0.334 120.183 120.500 0.028 0.000 2.092 338 R HA -0.073 4.267 4.340 -0.001 0.000 0.231 338 R C 2.242 178.588 176.300 0.077 0.000 1.119 338 R CA 1.177 57.333 56.100 0.092 0.000 0.970 338 R CB -0.482 29.868 30.300 0.083 0.000 0.864 338 R HN 0.318 nan 8.270 nan 0.000 0.440 339 G N 0.760 109.587 108.800 0.044 0.000 2.470 339 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.220 339 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.220 339 G C 0.965 175.900 174.900 0.058 0.000 1.121 339 G CA 0.346 45.468 45.100 0.037 0.000 0.766 339 G HN 0.367 nan 8.290 nan 0.000 0.553 340 E N -0.630 119.637 120.200 0.112 0.000 2.465 340 E HA 0.325 4.674 4.350 -0.001 0.000 0.191 340 E C 1.614 178.291 176.600 0.130 0.000 1.053 340 E CA 0.213 56.713 56.400 0.168 0.000 0.869 340 E CB 0.222 30.084 29.700 0.269 0.000 0.977 340 E HN 0.375 nan 8.360 nan 0.000 0.483 341 G N 0.566 109.384 108.800 0.028 0.000 2.179 341 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.220 341 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.220 341 G C -0.288 174.385 174.900 -0.378 0.000 0.990 341 G CA -0.468 44.494 45.100 -0.231 0.000 0.646 341 G HN 0.235 nan 8.290 nan 0.000 0.517 342 Y N 0.274 120.583 120.300 0.014 0.000 2.319 342 Y HA 0.501 5.051 4.550 -0.000 0.000 0.328 342 Y C 1.020 176.956 175.900 0.061 0.000 1.133 342 Y CA -0.560 57.574 58.100 0.057 0.000 1.265 342 Y CB 1.480 39.999 38.460 0.098 0.000 1.218 342 Y HN 0.056 nan 8.280 nan 0.000 0.508 343 V N 4.901 124.936 119.914 0.201 0.000 2.644 343 V HA 0.312 4.431 4.120 -0.001 0.000 0.295 343 V C -0.683 175.602 176.094 0.318 0.000 1.053 343 V CA -0.729 61.685 62.300 0.190 0.000 0.987 343 V CB 1.306 33.182 31.823 0.088 0.000 1.006 343 V HN 0.582 nan 8.190 nan 0.000 0.472 344 F N 5.407 125.449 119.950 0.153 0.000 2.591 344 F HA 0.738 5.265 4.527 -0.001 0.000 0.309 344 F C -1.179 174.779 175.800 0.263 0.000 1.098 344 F CA -1.081 56.991 58.000 0.120 0.000 0.937 344 F CB 1.797 40.830 39.000 0.056 0.000 1.250 344 F HN 0.545 nan 8.300 nan 0.000 0.447 345 Y N 2.495 122.300 120.300 -0.824 0.000 2.524 345 Y HA 0.691 5.241 4.550 -0.001 0.000 0.347 345 Y C -1.242 174.020 175.900 -1.063 0.000 1.005 345 Y CA -1.258 56.497 58.100 -0.575 0.000 1.025 345 Y CB 1.082 39.357 38.460 -0.307 0.000 1.275 345 Y HN 0.725 nan 8.280 nan 0.000 0.460 346 E N 1.758 121.733 120.200 -0.375 0.000 2.232 346 E HA 0.278 4.627 4.350 -0.001 0.000 0.264 346 E C -0.869 175.563 176.600 -0.281 0.000 0.973 346 E CA -1.176 55.009 56.400 -0.358 0.000 0.849 346 E CB 1.267 31.090 29.700 0.205 0.000 1.198 346 E HN 0.681 nan 8.360 nan 0.000 0.407 347 N N 0.959 119.306 118.700 -0.588 0.000 2.359 347 N HA -0.087 4.653 4.740 -0.001 0.000 0.261 347 N C 0.449 175.699 175.510 -0.433 0.000 1.267 347 N CA 0.339 52.998 53.050 -0.652 0.000 0.864 347 N CB 0.517 38.238 38.487 -1.277 0.000 1.063 347 N HN 0.505 nan 8.380 nan 0.000 0.474 348 R N 2.779 123.139 120.500 -0.232 0.000 2.241 348 R HA -0.085 4.255 4.340 -0.001 0.000 0.224 348 R C 1.262 177.511 176.300 -0.085 0.000 1.101 348 R CA 1.345 57.365 56.100 -0.133 0.000 0.995 348 R CB 0.048 30.279 30.300 -0.114 0.000 0.870 348 R HN 0.569 nan 8.270 nan 0.000 0.463 349 A N -0.631 122.128 122.820 -0.102 0.000 2.379 349 A HA 0.096 4.416 4.320 -0.001 0.000 0.236 349 A C 1.078 178.768 177.584 0.177 0.000 1.272 349 A CA -0.181 51.865 52.037 0.015 0.000 0.886 349 A CB -0.221 18.784 19.000 0.009 0.000 0.962 349 A HN 0.339 nan 8.150 nan 0.000 0.504 350 Y N -0.569 119.761 120.300 0.049 0.000 2.243 350 Y HA -0.094 4.455 4.550 -0.001 0.000 0.293 350 Y C 2.687 178.630 175.900 0.072 0.000 1.124 350 Y CA 0.297 58.442 58.100 0.075 0.000 1.159 350 Y CB -0.185 38.343 38.460 0.114 0.000 1.008 350 Y HN 0.477 nan 8.280 nan 0.000 0.527 351 G N 0.425 109.363 108.800 0.231 0.000 2.639 351 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.216 351 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.216 351 G C 1.572 176.534 174.900 0.102 0.000 1.267 351 G CA 1.549 46.736 45.100 0.145 0.000 0.801 351 G HN 0.201 nan 8.290 nan 0.000 0.592 352 V N 1.450 121.409 119.914 0.076 0.000 2.764 352 V HA -0.123 3.997 4.120 -0.001 0.000 0.261 352 V C 2.843 178.975 176.094 0.064 0.000 1.108 352 V CA 1.928 64.261 62.300 0.056 0.000 1.129 352 V CB -0.605 31.241 31.823 0.039 0.000 0.701 352 V HN 0.574 nan 8.190 nan 0.000 0.495 353 A N -1.222 121.652 122.820 0.089 0.000 2.348 353 A HA 0.504 4.824 4.320 -0.001 0.000 0.224 353 A C 1.825 179.449 177.584 0.067 0.000 1.227 353 A CA 0.792 52.877 52.037 0.080 0.000 0.885 353 A CB 0.157 19.220 19.000 0.104 0.000 0.933 353 A HN 1.189 nan 8.150 nan 0.000 0.506 354 G N 0.067 108.912 108.800 0.075 0.000 2.147 354 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.244 354 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.244 354 G C 0.264 175.193 174.900 0.048 0.000 1.005 354 G CA 0.503 45.639 45.100 0.059 0.000 0.713 354 G HN 0.352 nan 8.290 nan 0.000 0.515 355 K N 0.580 121.013 120.400 0.055 0.000 2.758 355 K HA 0.343 4.662 4.320 -0.001 0.000 0.208 355 K C 0.677 177.284 176.600 0.012 0.000 1.091 355 K CA 0.146 56.415 56.287 -0.029 0.000 1.059 355 K CB 0.815 33.209 32.500 -0.176 0.000 0.801 355 K HN 0.416 nan 8.250 nan 0.000 0.470 356 S N 0.875 116.667 115.700 0.154 0.000 2.562 356 S HA 0.189 4.659 4.470 -0.001 0.000 0.281 356 S C 1.090 175.821 174.600 0.219 0.000 1.333 356 S CA -0.420 57.949 58.200 0.282 0.000 1.052 356 S CB 0.442 63.819 63.200 0.293 0.000 0.884 356 S HN 0.350 nan 8.310 nan 0.000 0.506 357 L N 3.680 125.070 121.223 0.277 0.000 2.591 357 L HA 0.295 4.635 4.340 -0.001 0.000 0.228 357 L C -0.456 176.380 176.870 -0.057 0.000 1.133 357 L CA -0.011 54.877 54.840 0.080 0.000 0.880 357 L CB -0.216 41.884 42.059 0.070 0.000 1.033 357 L HN 0.524 nan 8.230 nan 0.000 0.450 358 F N -0.777 119.272 119.950 0.165 0.000 2.450 358 F HA 0.245 4.772 4.527 -0.001 0.000 0.332 358 F C 0.826 176.676 175.800 0.084 0.000 1.093 358 F CA -0.657 57.419 58.000 0.127 0.000 1.003 358 F CB 1.189 40.268 39.000 0.132 0.000 1.151 358 F HN -0.179 nan 8.300 nan 0.000 0.474 359 D N 2.272 122.820 120.400 0.246 0.000 3.123 359 D HA 0.129 4.768 4.640 -0.001 0.000 0.305 359 D C -0.929 175.454 176.300 0.139 0.000 1.373 359 D CA 0.092 54.182 54.000 0.151 0.000 0.889 359 D CB 0.049 40.905 40.800 0.092 0.000 1.070 359 D HN 0.658 nan 8.370 nan 0.000 0.494 360 D N -3.120 117.371 120.400 0.152 0.000 2.758 360 D HA 0.327 4.967 4.640 -0.001 0.000 0.279 360 D C 1.548 177.881 176.300 0.056 0.000 1.111 360 D CA -0.725 53.333 54.000 0.097 0.000 1.109 360 D CB -0.089 40.772 40.800 0.102 0.000 1.428 360 D HN -0.055 nan 8.370 nan 0.000 0.586 361 G N -0.294 108.522 108.800 0.027 0.000 2.719 361 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.219 361 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.219 361 G C 1.233 176.133 174.900 0.001 0.000 1.234 361 G CA 1.786 46.891 45.100 0.008 0.000 0.788 361 G HN 1.116 nan 8.290 nan 0.000 0.619 362 L N -1.662 119.545 121.223 -0.027 0.000 4.950 362 L HA -0.151 4.188 4.340 -0.001 0.000 0.413 362 L C 1.075 177.920 176.870 -0.042 0.000 1.020 362 L CA 0.655 55.467 54.840 -0.046 0.000 1.239 362 L CB -1.237 40.824 42.059 0.003 0.000 2.004 362 L HN 0.740 nan 8.230 nan 0.000 0.658 363 G N -1.584 107.194 108.800 -0.037 0.000 3.252 363 G HA2 0.844 4.803 3.960 -0.001 0.000 0.181 363 G HA3 0.844 4.803 3.960 -0.001 0.000 0.181 363 G C -0.578 174.297 174.900 -0.042 0.000 1.187 363 G CA 0.080 45.160 45.100 -0.034 0.000 0.886 363 G HN 0.477 nan 8.290 nan 0.000 0.615 364 A N 0.000 122.799 122.820 -0.035 0.000 2.254 364 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 364 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 364 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486