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 1kfe_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWSGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL KARG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.679 174.700 -0.036 0.000 1.109 2 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 2 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 3 T N -0.801 113.730 114.554 -0.038 0.000 2.841 3 T HA 0.658 5.007 4.350 -0.000 0.000 0.296 3 T C 0.836 175.528 174.700 -0.014 0.000 1.166 3 T CA -1.080 61.010 62.100 -0.017 0.000 1.007 3 T CB 1.319 70.169 68.868 -0.029 0.000 1.253 3 T HN 0.596 nan 8.240 nan 0.000 0.511 4 L N -0.267 120.966 121.223 0.018 0.000 2.209 4 L HA 0.358 4.698 4.340 -0.000 0.000 0.207 4 L C 0.367 177.241 176.870 0.007 0.000 1.094 4 L CA 0.630 55.476 54.840 0.009 0.000 0.790 4 L CB -0.236 41.834 42.059 0.018 0.000 0.932 4 L HN 0.412 nan 8.230 nan 0.000 0.447 5 L N -1.038 120.207 121.223 0.036 0.000 2.323 5 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 5 L C -0.172 176.581 176.870 -0.195 0.000 1.012 5 L CA -0.923 53.914 54.840 -0.005 0.000 0.820 5 L CB 1.209 43.353 42.059 0.142 0.000 1.334 5 L HN -0.101 nan 8.230 nan 0.000 0.427 6 N N 1.950 120.508 118.700 -0.236 0.000 2.452 6 N HA 0.095 4.835 4.740 -0.000 0.000 0.266 6 N C -2.009 173.126 175.510 -0.625 0.000 1.209 6 N CA -1.259 51.587 53.050 -0.340 0.000 0.929 6 N CB 1.277 39.595 38.487 -0.282 0.000 1.063 6 N HN 0.292 nan 8.380 nan 0.000 0.472 7 P HA 0.075 nan 4.420 nan 0.000 0.241 7 P C -0.769 176.129 177.300 -0.671 0.000 1.191 7 P CA 0.784 63.298 63.100 -0.975 0.000 0.771 7 P CB 0.067 31.323 31.700 -0.740 0.000 0.929 8 Y N -1.291 118.743 120.300 -0.443 0.000 2.509 8 Y HA 0.511 5.060 4.550 -0.001 0.000 0.341 8 Y C 0.001 175.551 175.900 -0.584 0.000 1.038 8 Y CA -0.900 57.014 58.100 -0.310 0.000 1.089 8 Y CB 1.209 39.555 38.460 -0.189 0.000 1.241 8 Y HN -0.302 nan 8.280 nan 0.000 0.468 9 F N 1.814 121.793 119.950 0.049 0.000 2.434 9 F HA 0.518 5.045 4.527 -0.000 0.000 0.367 9 F C 0.819 176.460 175.800 -0.264 0.000 1.093 9 F CA -0.383 57.446 58.000 -0.286 0.000 1.085 9 F CB 0.882 39.849 39.000 -0.056 0.000 1.322 9 F HN 0.771 nan 8.300 nan 0.000 0.452 10 G N 2.819 111.413 108.800 -0.343 0.000 2.556 10 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.283 10 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.283 10 G C 1.166 176.050 174.900 -0.027 0.000 1.177 10 G CA 0.528 45.620 45.100 -0.014 0.000 0.978 10 G HN 0.698 nan 8.290 nan 0.000 0.554 11 E N 0.179 120.268 120.200 -0.186 0.000 2.435 11 E HA 0.224 4.573 4.350 -0.000 0.000 0.195 11 E C 0.323 176.818 176.600 -0.175 0.000 1.029 11 E CA 0.302 56.486 56.400 -0.361 0.000 0.865 11 E CB -0.006 29.346 29.700 -0.579 0.000 0.833 11 E HN 0.363 nan 8.360 nan 0.000 0.510 12 F N 0.918 121.106 119.950 0.398 0.000 2.397 12 F HA 0.577 5.104 4.527 -0.000 0.000 0.331 12 F C 1.303 177.353 175.800 0.416 0.000 1.090 12 F CA 0.359 58.601 58.000 0.402 0.000 1.065 12 F CB 1.755 40.940 39.000 0.308 0.000 1.184 12 F HN 0.137 nan 8.300 nan 0.000 0.499 13 G N 0.512 109.569 108.800 0.429 0.000 2.456 13 G HA2 0.440 4.400 3.960 -0.000 0.000 0.204 13 G HA3 0.440 4.400 3.960 -0.000 0.000 0.204 13 G C -0.057 174.684 174.900 -0.266 0.000 1.193 13 G CA -0.097 45.059 45.100 0.093 0.000 1.220 13 G HN 1.919 nan 8.290 nan 0.000 0.565 14 G N -1.264 106.975 108.800 -0.936 0.000 2.660 14 G HA2 0.337 4.297 3.960 -0.000 0.000 0.247 14 G HA3 0.337 4.297 3.960 -0.000 0.000 0.247 14 G C -0.143 174.556 174.900 -0.335 0.000 1.328 14 G CA 0.463 45.020 45.100 -0.904 0.000 0.884 14 G HN 1.629 nan 8.290 nan 0.000 0.531 15 M N 0.207 119.576 119.600 -0.384 0.000 2.389 15 M HA 0.320 4.800 4.480 -0.000 0.000 0.206 15 M C -1.111 175.040 176.300 -0.248 0.000 0.976 15 M CA -0.115 55.066 55.300 -0.199 0.000 0.648 15 M CB 1.313 33.827 32.600 -0.144 0.000 1.474 15 M HN 0.419 nan 8.290 nan 0.000 0.398 16 Y N 1.762 122.054 120.300 -0.012 0.000 2.735 16 Y HA 0.373 4.923 4.550 -0.000 0.000 0.354 16 Y C 0.429 176.332 175.900 0.004 0.000 1.288 16 Y CA -0.699 57.410 58.100 0.014 0.000 1.836 16 Y CB -0.092 38.392 38.460 0.040 0.000 1.920 16 Y HN 0.335 nan 8.280 nan 0.000 0.438 17 V N -1.405 118.551 119.914 0.070 0.000 3.046 17 V HA 0.749 4.868 4.120 -0.000 0.000 0.316 17 V C -2.571 173.541 176.094 0.031 0.000 1.104 17 V CA -3.342 58.989 62.300 0.051 0.000 1.006 17 V CB 1.579 33.416 31.823 0.023 0.000 1.058 17 V HN 0.087 nan 8.190 nan 0.000 0.440 18 P HA 0.165 nan 4.420 nan 0.000 0.267 18 P C 0.432 177.722 177.300 -0.016 0.000 1.200 18 P CA 0.098 63.208 63.100 0.017 0.000 0.772 18 P CB 0.542 32.253 31.700 0.018 0.000 0.855 19 Q N 2.362 122.153 119.800 -0.016 0.000 2.152 19 Q HA -0.194 4.145 4.340 -0.000 0.000 0.206 19 Q C 1.635 177.600 176.000 -0.059 0.000 0.985 19 Q CA 1.584 57.365 55.803 -0.035 0.000 0.863 19 Q CB -0.881 27.845 28.738 -0.021 0.000 0.904 19 Q HN 0.565 nan 8.270 nan 0.000 0.422 20 I N -0.729 119.813 120.570 -0.046 0.000 2.530 20 I HA -0.230 3.940 4.170 -0.000 0.000 0.257 20 I C 1.312 177.341 176.117 -0.146 0.000 1.179 20 I CA 0.930 62.198 61.300 -0.053 0.000 1.440 20 I CB 0.133 38.127 38.000 -0.009 0.000 1.087 20 I HN 0.281 nan 8.210 nan 0.000 0.440 21 L N -0.189 120.926 121.223 -0.180 0.000 2.509 21 L HA -0.034 4.306 4.340 -0.000 0.000 0.222 21 L C 2.253 178.899 176.870 -0.374 0.000 1.123 21 L CA -0.111 54.526 54.840 -0.338 0.000 0.856 21 L CB -0.113 41.832 42.059 -0.190 0.000 0.985 21 L HN 0.244 nan 8.230 nan 0.000 0.456 22 M N -0.010 119.449 119.600 -0.235 0.000 2.108 22 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 22 M C -0.256 175.895 176.300 -0.249 0.000 1.066 22 M CA 1.945 57.129 55.300 -0.194 0.000 1.107 22 M CB -2.021 30.506 32.600 -0.122 0.000 1.356 22 M HN 0.027 nan 8.290 nan 0.000 0.406 23 P HA -0.076 nan 4.420 nan 0.000 0.216 23 P C 1.318 178.366 177.300 -0.420 0.000 1.150 23 P CA 1.883 64.815 63.100 -0.280 0.000 0.837 23 P CB -0.164 31.419 31.700 -0.196 0.000 0.786 24 A N -0.632 121.670 122.820 -0.864 0.000 1.902 24 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 24 A C 2.177 179.565 177.584 -0.326 0.000 1.181 24 A CA 1.398 52.899 52.037 -0.893 0.000 0.623 24 A CB -1.604 16.331 19.000 -1.775 0.000 0.818 24 A HN 0.105 nan 8.150 nan 0.000 0.443 25 L N -0.721 120.354 121.223 -0.247 0.000 2.056 25 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 25 L C 2.321 179.145 176.870 -0.078 0.000 1.078 25 L CA 1.749 56.560 54.840 -0.049 0.000 0.749 25 L CB -0.758 41.285 42.059 -0.027 0.000 0.901 25 L HN 0.478 nan 8.230 nan 0.000 0.433 26 N N -0.548 118.096 118.700 -0.094 0.000 2.142 26 N HA -0.245 4.495 4.740 -0.000 0.000 0.186 26 N C 1.901 177.386 175.510 -0.042 0.000 1.023 26 N CA 0.898 53.913 53.050 -0.058 0.000 0.852 26 N CB -0.054 38.398 38.487 -0.058 0.000 0.998 26 N HN 0.358 nan 8.380 nan 0.000 0.424 27 Q N 0.826 120.601 119.800 -0.042 0.000 2.050 27 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 27 Q C 2.121 178.133 176.000 0.019 0.000 0.980 27 Q CA 1.191 56.997 55.803 0.004 0.000 0.840 27 Q CB -0.086 28.678 28.738 0.043 0.000 0.898 27 Q HN 0.320 nan 8.270 nan 0.000 0.424 28 L N 1.231 122.472 121.223 0.030 0.000 2.046 28 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 28 L C 2.251 179.088 176.870 -0.056 0.000 1.077 28 L CA 2.226 57.075 54.840 0.015 0.000 0.747 28 L CB -0.630 41.450 42.059 0.035 0.000 0.896 28 L HN 0.358 nan 8.230 nan 0.000 0.432 29 E N -0.603 119.542 120.200 -0.093 0.000 2.077 29 E HA -0.305 4.045 4.350 -0.000 0.000 0.193 29 E C 2.089 178.698 176.600 0.015 0.000 0.989 29 E CA 1.459 57.813 56.400 -0.076 0.000 0.800 29 E CB -0.106 29.548 29.700 -0.078 0.000 0.746 29 E HN 0.713 nan 8.360 nan 0.000 0.452 30 E N -0.121 120.076 120.200 -0.006 0.000 2.051 30 E HA -0.196 4.153 4.350 -0.000 0.000 0.192 30 E C 1.956 178.536 176.600 -0.033 0.000 0.991 30 E CA 1.075 57.466 56.400 -0.014 0.000 0.799 30 E CB -0.154 29.538 29.700 -0.014 0.000 0.748 30 E HN 0.321 nan 8.360 nan 0.000 0.449 31 A N 0.590 123.396 122.820 -0.024 0.000 1.902 31 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 31 A C 2.018 179.539 177.584 -0.104 0.000 1.181 31 A CA 1.398 53.402 52.037 -0.055 0.000 0.623 31 A CB -0.907 18.077 19.000 -0.027 0.000 0.818 31 A HN 0.524 nan 8.150 nan 0.000 0.443 32 F N 0.813 120.638 119.950 -0.207 0.000 2.102 32 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 32 F C 2.212 177.878 175.800 -0.224 0.000 1.105 32 F CA 1.928 59.773 58.000 -0.259 0.000 1.239 32 F CB -0.470 38.355 39.000 -0.292 0.000 0.991 32 F HN 0.021 nan 8.300 nan 0.000 0.474 33 V N -0.574 119.175 119.914 -0.275 0.000 2.343 33 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 33 V C 2.694 178.598 176.094 -0.317 0.000 1.051 33 V CA 2.023 64.123 62.300 -0.334 0.000 1.036 33 V CB -1.062 30.689 31.823 -0.121 0.000 0.654 33 V HN 0.526 nan 8.190 nan 0.000 0.451 34 S N -0.181 115.379 115.700 -0.233 0.000 2.356 34 S HA -0.185 4.284 4.470 -0.000 0.000 0.223 34 S C 2.169 176.609 174.600 -0.266 0.000 1.032 34 S CA 1.638 59.721 58.200 -0.194 0.000 1.005 34 S CB -0.359 62.761 63.200 -0.132 0.000 0.867 34 S HN 0.611 nan 8.310 nan 0.000 0.449 35 A N 1.252 123.820 122.820 -0.421 0.000 1.908 35 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 35 A C 2.191 179.471 177.584 -0.506 0.000 1.181 35 A CA 1.614 53.245 52.037 -0.677 0.000 0.627 35 A CB -0.772 17.420 19.000 -1.347 0.000 0.818 35 A HN 0.576 nan 8.150 nan 0.000 0.445 36 Q N -0.254 119.229 119.800 -0.528 0.000 2.291 36 Q HA -0.088 4.251 4.340 -0.000 0.000 0.206 36 Q C 1.229 177.133 176.000 -0.159 0.000 0.976 36 Q CA 1.393 56.990 55.803 -0.342 0.000 0.875 36 Q CB -0.192 28.212 28.738 -0.558 0.000 0.927 36 Q HN 0.719 nan 8.270 nan 0.000 0.450 37 K N 0.503 120.807 120.400 -0.160 0.000 2.372 37 K HA 0.035 4.355 4.320 -0.000 0.000 0.200 37 K C -0.149 176.428 176.600 -0.038 0.000 1.022 37 K CA -0.111 56.128 56.287 -0.081 0.000 1.125 37 K CB 0.564 33.013 32.500 -0.086 0.000 0.855 37 K HN -0.057 nan 8.250 nan 0.000 0.524 38 D N 1.666 122.053 120.400 -0.022 0.000 2.443 38 D HA 0.083 4.722 4.640 -0.000 0.000 0.221 38 D C -1.561 174.799 176.300 0.099 0.000 1.097 38 D CA -2.543 51.478 54.000 0.034 0.000 0.865 38 D CB 1.462 42.286 40.800 0.040 0.000 1.034 38 D HN -0.097 nan 8.370 nan 0.000 0.511 39 P HA -0.188 nan 4.420 nan 0.000 0.217 39 P C 0.730 178.080 177.300 0.083 0.000 1.148 39 P CA 1.142 64.285 63.100 0.071 0.000 0.828 39 P CB 0.557 32.281 31.700 0.040 0.000 0.783 40 E N -1.162 119.089 120.200 0.085 0.000 2.107 40 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 40 E C 1.969 178.629 176.600 0.098 0.000 0.982 40 E CA 0.649 57.092 56.400 0.072 0.000 0.809 40 E CB -0.605 29.131 29.700 0.059 0.000 0.756 40 E HN 0.233 nan 8.360 nan 0.000 0.459 41 F N 2.209 122.164 119.950 0.008 0.000 2.113 41 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 41 F C 2.289 178.122 175.800 0.054 0.000 1.103 41 F CA 1.305 59.311 58.000 0.010 0.000 1.248 41 F CB 0.085 39.082 39.000 -0.005 0.000 0.999 41 F HN -0.128 nan 8.300 nan 0.000 0.475 42 Q N 0.664 120.643 119.800 0.298 0.000 2.084 42 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 42 Q C 2.500 178.541 176.000 0.068 0.000 0.978 42 Q CA 1.562 57.501 55.803 0.226 0.000 0.844 42 Q CB -1.181 27.679 28.738 0.204 0.000 0.898 42 Q HN 0.558 nan 8.270 nan 0.000 0.426 43 A N 0.714 123.553 122.820 0.033 0.000 1.930 43 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 43 A C 2.093 179.650 177.584 -0.045 0.000 1.175 43 A CA 1.574 53.608 52.037 -0.006 0.000 0.627 43 A CB -0.480 18.520 19.000 0.000 0.000 0.815 43 A HN 0.409 nan 8.150 nan 0.000 0.443 44 Q N -1.855 117.894 119.800 -0.086 0.000 2.079 44 Q HA -0.147 4.193 4.340 -0.000 0.000 0.200 44 Q C 1.842 177.772 176.000 -0.117 0.000 0.974 44 Q CA 1.525 57.252 55.803 -0.127 0.000 0.840 44 Q CB -0.243 28.381 28.738 -0.191 0.000 0.898 44 Q HN 0.601 nan 8.270 nan 0.000 0.430 45 F N 0.787 120.490 119.950 -0.413 0.000 2.113 45 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 45 F C 2.010 177.690 175.800 -0.199 0.000 1.103 45 F CA 1.293 59.057 58.000 -0.393 0.000 1.248 45 F CB -0.934 37.755 39.000 -0.517 0.000 0.999 45 F HN 0.136 nan 8.300 nan 0.000 0.475 46 A N -0.196 122.538 122.820 -0.143 0.000 1.940 46 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 46 A C 1.963 179.471 177.584 -0.127 0.000 1.176 46 A CA 2.038 53.955 52.037 -0.200 0.000 0.631 46 A CB -1.266 17.666 19.000 -0.114 0.000 0.814 46 A HN 0.490 nan 8.150 nan 0.000 0.446 47 D N -0.293 120.061 120.400 -0.076 0.000 2.117 47 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 47 D C 1.835 178.118 176.300 -0.027 0.000 0.987 47 D CA 1.296 55.268 54.000 -0.048 0.000 0.829 47 D CB -0.185 40.589 40.800 -0.042 0.000 0.961 47 D HN 0.422 nan 8.370 nan 0.000 0.460 48 L N -0.106 121.105 121.223 -0.020 0.000 2.056 48 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 48 L C 2.609 179.523 176.870 0.074 0.000 1.078 48 L CA 0.614 55.474 54.840 0.033 0.000 0.749 48 L CB -0.439 41.632 42.059 0.020 0.000 0.901 48 L HN 0.201 nan 8.230 nan 0.000 0.433 49 L N -0.119 121.084 121.223 -0.034 0.000 2.042 49 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 49 L C 2.733 179.582 176.870 -0.035 0.000 1.076 49 L CA 1.510 56.307 54.840 -0.071 0.000 0.749 49 L CB -0.496 41.397 42.059 -0.277 0.000 0.893 49 L HN 0.284 nan 8.230 nan 0.000 0.432 50 K N 0.076 120.447 120.400 -0.048 0.000 2.005 50 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 50 K C 1.740 178.333 176.600 -0.012 0.000 1.044 50 K CA 1.347 57.613 56.287 -0.034 0.000 0.942 50 K CB 0.069 32.544 32.500 -0.042 0.000 0.727 50 K HN 0.268 nan 8.250 nan 0.000 0.439 51 N N -0.585 118.119 118.700 0.007 0.000 2.463 51 N HA -0.091 4.648 4.740 -0.000 0.000 0.181 51 N C 1.099 176.637 175.510 0.047 0.000 1.078 51 N CA 0.696 53.755 53.050 0.016 0.000 0.902 51 N CB 0.252 38.748 38.487 0.014 0.000 0.970 51 N HN 0.321 nan 8.380 nan 0.000 0.451 52 Y N 0.392 120.650 120.300 -0.070 0.000 2.673 52 Y HA 0.419 4.969 4.550 -0.000 0.000 0.278 52 Y C 2.073 177.913 175.900 -0.100 0.000 1.127 52 Y CA 0.479 58.518 58.100 -0.102 0.000 1.261 52 Y CB -0.194 38.221 38.460 -0.074 0.000 1.412 52 Y HN -0.063 nan 8.280 nan 0.000 0.496 53 A N -0.243 122.588 122.820 0.019 0.000 2.072 53 A HA 0.367 4.687 4.320 -0.000 0.000 0.216 53 A C 1.757 179.328 177.584 -0.021 0.000 1.156 53 A CA 1.083 53.121 52.037 0.002 0.000 0.701 53 A CB -1.024 18.055 19.000 0.132 0.000 0.816 53 A HN 1.073 nan 8.150 nan 0.000 0.458 54 G N -0.934 107.846 108.800 -0.034 0.000 2.134 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.209 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.209 54 G C 0.150 175.042 174.900 -0.013 0.000 0.993 54 G CA -0.006 45.076 45.100 -0.029 0.000 0.669 54 G HN 0.547 nan 8.290 nan 0.000 0.519 55 R N 0.799 121.289 120.500 -0.017 0.000 2.582 55 R HA 0.438 4.778 4.340 -0.000 0.000 0.271 55 R C -2.055 174.230 176.300 -0.025 0.000 1.078 55 R CA -1.160 54.928 56.100 -0.021 0.000 1.127 55 R CB 0.654 30.927 30.300 -0.045 0.000 1.038 55 R HN 0.217 nan 8.270 nan 0.000 0.500 56 P HA 0.033 nan 4.420 nan 0.000 0.278 56 P C -0.433 176.870 177.300 0.006 0.000 1.238 56 P CA -0.297 62.798 63.100 -0.008 0.000 0.794 56 P CB 0.870 32.566 31.700 -0.007 0.000 0.955 57 T N -1.108 113.457 114.554 0.018 0.000 2.913 57 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 57 T C 0.514 175.234 174.700 0.034 0.000 1.008 57 T CA -0.773 61.344 62.100 0.028 0.000 1.067 57 T CB 0.628 69.521 68.868 0.040 0.000 0.996 57 T HN 0.532 nan 8.240 nan 0.000 0.513 58 A N 1.529 124.371 122.820 0.037 0.000 2.406 58 A HA 0.538 4.858 4.320 -0.000 0.000 0.243 58 A C -0.168 177.456 177.584 0.066 0.000 1.082 58 A CA -0.620 51.445 52.037 0.047 0.000 0.786 58 A CB -0.165 18.861 19.000 0.044 0.000 1.029 58 A HN 0.933 nan 8.150 nan 0.000 0.495 59 L N 1.317 122.592 121.223 0.086 0.000 2.345 59 L HA 0.486 4.825 4.340 -0.000 0.000 0.274 59 L C -0.302 176.696 176.870 0.214 0.000 0.999 59 L CA 0.281 55.200 54.840 0.132 0.000 0.849 59 L CB 1.600 43.703 42.059 0.073 0.000 1.220 59 L HN 0.605 nan 8.230 nan 0.000 0.422 60 T N 4.374 119.044 114.554 0.193 0.000 2.749 60 T HA 0.297 4.646 4.350 -0.000 0.000 0.287 60 T C -0.174 174.556 174.700 0.050 0.000 0.970 60 T CA -0.421 61.754 62.100 0.126 0.000 0.980 60 T CB 0.873 69.773 68.868 0.054 0.000 0.924 60 T HN 0.479 nan 8.240 nan 0.000 0.456 61 K N 1.755 122.090 120.400 -0.109 0.000 2.270 61 K HA 0.269 4.588 4.320 -0.000 0.000 0.276 61 K C -0.587 175.850 176.600 -0.271 0.000 1.023 61 K CA -0.520 55.445 56.287 -0.537 0.000 0.955 61 K CB 0.364 32.492 32.500 -0.620 0.000 0.975 61 K HN 0.604 nan 8.250 nan 0.000 0.471 62 C N 5.072 124.209 119.300 -0.273 0.000 2.683 62 C HA 0.193 4.653 4.460 -0.000 0.000 0.371 62 C C 1.217 176.129 174.990 -0.129 0.000 1.330 62 C CA -0.634 58.297 59.018 -0.146 0.000 1.664 62 C CB -1.040 26.639 27.740 -0.101 0.000 2.051 62 C HN 0.964 nan 8.230 nan 0.000 0.544 63 Q N 0.896 120.621 119.800 -0.125 0.000 2.152 63 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 63 Q C 1.752 177.712 176.000 -0.067 0.000 0.985 63 Q CA 1.519 57.266 55.803 -0.094 0.000 0.863 63 Q CB 0.023 28.716 28.738 -0.075 0.000 0.904 63 Q HN 0.649 nan 8.270 nan 0.000 0.422 64 N N 0.629 119.303 118.700 -0.044 0.000 2.120 64 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 64 N C 1.689 177.155 175.510 -0.072 0.000 1.024 64 N CA 1.088 54.125 53.050 -0.021 0.000 0.852 64 N CB -0.145 38.369 38.487 0.046 0.000 1.003 64 N HN 0.277 nan 8.380 nan 0.000 0.424 65 I N 0.489 121.013 120.570 -0.076 0.000 2.252 65 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 65 I C 1.842 177.887 176.117 -0.120 0.000 1.102 65 I CA 1.343 62.571 61.300 -0.120 0.000 1.385 65 I CB -0.349 37.606 38.000 -0.075 0.000 1.064 65 I HN 0.251 nan 8.210 nan 0.000 0.414 66 T N -1.192 113.304 114.554 -0.095 0.000 3.107 66 T HA 0.342 4.691 4.350 -0.000 0.000 0.249 66 T C 0.917 175.573 174.700 -0.074 0.000 1.096 66 T CA -0.025 62.024 62.100 -0.084 0.000 1.012 66 T CB -0.291 68.529 68.868 -0.079 0.000 0.977 66 T HN 0.200 nan 8.240 nan 0.000 0.527 67 A N 0.810 123.585 122.820 -0.075 0.000 2.584 67 A HA 0.462 4.782 4.320 -0.000 0.000 0.239 67 A C 1.770 179.321 177.584 -0.055 0.000 1.043 67 A CA 0.453 52.455 52.037 -0.059 0.000 0.756 67 A CB -1.160 17.808 19.000 -0.054 0.000 0.963 67 A HN 1.549 nan 8.150 nan 0.000 0.511 68 G N 1.308 110.082 108.800 -0.042 0.000 2.176 68 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.253 68 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.253 68 G C 0.593 175.471 174.900 -0.037 0.000 0.979 68 G CA 1.229 46.307 45.100 -0.037 0.000 0.641 68 G HN 2.389 nan 8.290 nan 0.000 0.530 69 T N -3.334 111.196 114.554 -0.041 0.000 2.883 69 T HA 0.724 5.073 4.350 -0.000 0.000 0.284 69 T C 0.690 175.371 174.700 -0.032 0.000 1.041 69 T CA -0.507 61.571 62.100 -0.038 0.000 1.007 69 T CB 1.684 70.525 68.868 -0.045 0.000 1.220 69 T HN 0.124 nan 8.240 nan 0.000 0.552 70 R N 0.026 120.509 120.500 -0.028 0.000 2.515 70 R HA 0.249 4.589 4.340 -0.000 0.000 0.294 70 R C -0.130 176.157 176.300 -0.022 0.000 1.021 70 R CA -0.240 55.846 56.100 -0.022 0.000 1.081 70 R CB 0.231 30.521 30.300 -0.017 0.000 1.263 70 R HN 0.549 nan 8.270 nan 0.000 0.557 71 T N 0.949 115.485 114.554 -0.030 0.000 2.845 71 T HA 0.223 4.573 4.350 -0.000 0.000 0.288 71 T C 0.050 174.730 174.700 -0.033 0.000 0.980 71 T CA 0.198 62.281 62.100 -0.029 0.000 1.071 71 T CB 1.884 70.728 68.868 -0.040 0.000 0.941 71 T HN -0.086 nan 8.240 nan 0.000 0.487 72 T N 3.924 118.468 114.554 -0.016 0.000 2.792 72 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 72 T C -0.984 173.705 174.700 -0.018 0.000 0.990 72 T CA -0.562 61.520 62.100 -0.031 0.000 0.960 72 T CB 0.931 69.816 68.868 0.028 0.000 0.939 72 T HN 0.313 nan 8.240 nan 0.000 0.439 73 L N 4.295 125.454 121.223 -0.107 0.000 2.362 73 L HA 0.689 5.029 4.340 -0.000 0.000 0.275 73 L C -1.866 174.900 176.870 -0.173 0.000 0.998 73 L CA -0.658 54.145 54.840 -0.062 0.000 0.820 73 L CB 1.012 43.035 42.059 -0.059 0.000 1.270 73 L HN 0.591 nan 8.230 nan 0.000 0.415 74 Y N 4.515 124.814 120.300 -0.003 0.000 2.485 74 Y HA 0.659 5.208 4.550 -0.000 0.000 0.345 74 Y C -0.658 175.248 175.900 0.011 0.000 0.998 74 Y CA -0.661 57.442 58.100 0.006 0.000 1.059 74 Y CB 2.113 40.580 38.460 0.012 0.000 1.234 74 Y HN 0.398 nan 8.280 nan 0.000 0.461 75 L N 3.419 124.743 121.223 0.168 0.000 2.305 75 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 75 L C -0.557 176.383 176.870 0.117 0.000 1.013 75 L CA -1.196 53.709 54.840 0.108 0.000 0.819 75 L CB 1.514 43.609 42.059 0.059 0.000 1.227 75 L HN 0.394 nan 8.230 nan 0.000 0.417 76 K N 3.850 124.311 120.400 0.101 0.000 2.349 76 K HA 0.146 4.466 4.320 -0.000 0.000 0.289 76 K C 0.047 176.691 176.600 0.074 0.000 1.064 76 K CA -0.108 56.233 56.287 0.090 0.000 0.947 76 K CB 0.463 33.017 32.500 0.091 0.000 1.007 76 K HN 0.272 nan 8.250 nan 0.000 0.478 77 R N 4.440 124.981 120.500 0.068 0.000 4.556 77 R HA 0.038 4.378 4.340 -0.000 0.000 0.197 77 R C -0.113 176.222 176.300 0.059 0.000 1.791 77 R CA -0.085 56.049 56.100 0.057 0.000 1.526 77 R CB -0.044 30.285 30.300 0.049 0.000 1.410 77 R HN 0.648 nan 8.270 nan 0.000 0.826 78 E N 1.017 121.259 120.200 0.070 0.000 2.418 78 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 78 E C 1.119 177.767 176.600 0.080 0.000 1.026 78 E CA 0.716 57.169 56.400 0.088 0.000 0.862 78 E CB 0.170 29.946 29.700 0.126 0.000 0.799 78 E HN 0.525 nan 8.360 nan 0.000 0.518 79 D N 0.378 120.817 120.400 0.065 0.000 2.263 79 D HA -0.172 4.468 4.640 -0.000 0.000 0.208 79 D C 1.669 177.991 176.300 0.037 0.000 0.971 79 D CA 0.538 54.569 54.000 0.052 0.000 0.867 79 D CB -0.271 40.554 40.800 0.042 0.000 0.929 79 D HN 0.263 nan 8.370 nan 0.000 0.492 80 L N -0.304 120.941 121.223 0.037 0.000 2.592 80 L HA 0.161 4.501 4.340 -0.000 0.000 0.227 80 L C 0.900 177.787 176.870 0.029 0.000 1.127 80 L CA -0.510 54.347 54.840 0.028 0.000 0.884 80 L CB -0.065 42.009 42.059 0.025 0.000 1.065 80 L HN 0.005 nan 8.230 nan 0.000 0.457 81 L N 0.141 121.386 121.223 0.037 0.000 2.461 81 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 81 L C 0.577 177.466 176.870 0.032 0.000 1.197 81 L CA 0.035 54.899 54.840 0.040 0.000 0.836 81 L CB 0.204 42.294 42.059 0.051 0.000 1.105 81 L HN 0.058 nan 8.230 nan 0.000 0.477 82 H N 3.178 122.206 119.070 -0.071 0.000 3.070 82 H HA 0.369 4.925 4.556 -0.000 0.000 0.313 82 H C 1.016 176.303 175.328 -0.069 0.000 0.997 82 H CA 0.795 56.770 56.048 -0.121 0.000 1.438 82 H CB 0.313 29.913 29.762 -0.269 0.000 1.455 82 H HN 0.746 nan 8.280 nan 0.000 0.575 83 G N 2.503 110.993 108.800 -0.518 0.000 2.259 83 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 83 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 83 G C 1.218 176.023 174.900 -0.158 0.000 1.001 83 G CA 0.553 45.420 45.100 -0.389 0.000 0.627 83 G HN 1.824 nan 8.290 nan 0.000 0.501 84 G N -0.826 107.922 108.800 -0.087 0.000 2.175 84 G HA2 0.377 4.337 3.960 -0.000 0.000 0.244 84 G HA3 0.377 4.337 3.960 -0.000 0.000 0.244 84 G C 0.588 175.497 174.900 0.015 0.000 0.982 84 G CA 1.138 46.225 45.100 -0.020 0.000 0.641 84 G HN 2.544 nan 8.290 nan 0.000 0.527 85 A N -0.949 121.874 122.820 0.005 0.000 2.610 85 A HA 0.719 5.039 4.320 -0.000 0.000 0.291 85 A C 0.805 178.408 177.584 0.033 0.000 1.086 85 A CA 0.556 52.628 52.037 0.059 0.000 0.677 85 A CB 0.139 19.164 19.000 0.042 0.000 1.278 85 A HN 1.171 nan 8.150 nan 0.000 0.414 86 H N 0.662 119.753 119.070 0.036 0.000 2.518 86 H HA -0.055 4.500 4.556 -0.000 0.000 0.289 86 H C 0.759 176.129 175.328 0.070 0.000 1.051 86 H CA 1.473 57.552 56.048 0.050 0.000 1.280 86 H CB -0.095 29.695 29.762 0.045 0.000 1.380 86 H HN 0.544 nan 8.280 nan 0.000 0.566 87 K N 0.808 120.777 120.400 -0.719 0.000 2.160 87 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 87 K C 2.058 178.603 176.600 -0.091 0.000 1.047 87 K CA 1.459 57.500 56.287 -0.410 0.000 0.930 87 K CB -0.739 31.623 32.500 -0.230 0.000 0.720 87 K HN 0.403 nan 8.250 nan 0.000 0.450 88 T N 2.096 116.619 114.554 -0.051 0.000 2.759 88 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 88 T C 1.565 176.335 174.700 0.117 0.000 1.042 88 T CA 1.274 63.398 62.100 0.040 0.000 1.140 88 T CB -0.192 68.703 68.868 0.044 0.000 0.864 88 T HN 0.250 nan 8.240 nan 0.000 0.455 89 N N 1.939 120.714 118.700 0.125 0.000 2.007 89 N HA -0.180 4.560 4.740 -0.000 0.000 0.197 89 N C 2.068 177.772 175.510 0.323 0.000 1.050 89 N CA 1.949 55.123 53.050 0.206 0.000 0.856 89 N CB -0.610 37.994 38.487 0.196 0.000 1.050 89 N HN 0.662 nan 8.380 nan 0.000 0.423 90 Q N 0.977 120.948 119.800 0.285 0.000 2.311 90 Q HA 0.005 4.345 4.340 -0.000 0.000 0.203 90 Q C 1.827 177.961 176.000 0.224 0.000 0.954 90 Q CA 0.992 56.999 55.803 0.340 0.000 0.885 90 Q CB -0.409 28.538 28.738 0.347 0.000 0.963 90 Q HN 0.331 nan 8.270 nan 0.000 0.471 91 V N -1.737 118.275 119.914 0.163 0.000 2.667 91 V HA -0.091 4.028 4.120 -0.000 0.000 0.252 91 V C 2.026 178.147 176.094 0.046 0.000 1.065 91 V CA 1.129 63.496 62.300 0.112 0.000 1.083 91 V CB -0.701 31.151 31.823 0.049 0.000 0.692 91 V HN 0.362 nan 8.190 nan 0.000 0.468 92 L N 1.268 122.525 121.223 0.058 0.000 2.072 92 L HA 0.113 4.453 4.340 -0.000 0.000 0.205 92 L C 2.864 179.548 176.870 -0.310 0.000 1.079 92 L CA 1.609 56.445 54.840 -0.006 0.000 0.752 92 L CB -1.172 40.996 42.059 0.182 0.000 0.906 92 L HN 0.465 nan 8.230 nan 0.000 0.436 93 G N -0.975 107.406 108.800 -0.699 0.000 2.418 93 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.217 93 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.217 93 G C 1.511 176.054 174.900 -0.595 0.000 1.158 93 G CA 0.251 44.300 45.100 -1.752 0.000 0.771 93 G HN 0.346 nan 8.290 nan 0.000 0.545 94 Q N 0.016 119.790 119.800 -0.043 0.000 2.167 94 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 94 Q C 2.976 178.989 176.000 0.021 0.000 0.970 94 Q CA 0.972 56.880 55.803 0.175 0.000 0.855 94 Q CB -0.166 28.753 28.738 0.302 0.000 0.911 94 Q HN 0.494 nan 8.270 nan 0.000 0.438 95 A N 0.731 123.543 122.820 -0.014 0.000 1.930 95 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 95 A C 2.005 179.560 177.584 -0.049 0.000 1.175 95 A CA 0.825 52.853 52.037 -0.015 0.000 0.627 95 A CB -0.459 18.520 19.000 -0.034 0.000 0.815 95 A HN 0.265 nan 8.150 nan 0.000 0.443 96 L N -0.803 120.354 121.223 -0.109 0.000 2.156 96 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 96 L C 2.527 179.487 176.870 0.150 0.000 1.095 96 L CA 0.681 55.473 54.840 -0.079 0.000 0.770 96 L CB -0.359 41.469 42.059 -0.384 0.000 0.914 96 L HN 0.391 nan 8.230 nan 0.000 0.439 97 L N -0.500 120.826 121.223 0.172 0.000 2.056 97 L HA -0.191 4.148 4.340 -0.000 0.000 0.207 97 L C 2.827 179.680 176.870 -0.030 0.000 1.078 97 L CA 1.178 56.088 54.840 0.117 0.000 0.749 97 L CB -0.422 41.672 42.059 0.059 0.000 0.901 97 L HN 0.254 nan 8.230 nan 0.000 0.433 98 A N 0.129 122.882 122.820 -0.113 0.000 1.883 98 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 98 A C 2.244 179.844 177.584 0.026 0.000 1.186 98 A CA 1.887 53.884 52.037 -0.065 0.000 0.624 98 A CB -0.360 18.649 19.000 0.015 0.000 0.822 98 A HN 0.348 nan 8.150 nan 0.000 0.444 99 K N -0.948 119.469 120.400 0.028 0.000 2.097 99 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 99 K C 2.332 178.960 176.600 0.048 0.000 1.050 99 K CA 1.269 57.577 56.287 0.035 0.000 0.938 99 K CB -0.173 32.337 32.500 0.016 0.000 0.718 99 K HN 0.449 nan 8.250 nan 0.000 0.442 100 R N 0.865 121.407 120.500 0.069 0.000 2.120 100 R HA -0.051 4.288 4.340 -0.000 0.000 0.234 100 R C 1.656 177.981 176.300 0.042 0.000 1.123 100 R CA 1.292 57.434 56.100 0.070 0.000 0.975 100 R CB -0.005 30.352 30.300 0.095 0.000 0.866 100 R HN 0.174 nan 8.270 nan 0.000 0.446 101 M N -0.622 119.003 119.600 0.042 0.000 2.563 101 M HA 0.148 4.627 4.480 -0.000 0.000 0.231 101 M C 0.758 177.095 176.300 0.061 0.000 1.136 101 M CA 0.683 56.014 55.300 0.051 0.000 1.026 101 M CB 1.055 33.697 32.600 0.071 0.000 1.597 101 M HN 0.442 nan 8.290 nan 0.000 0.495 102 G N 1.133 109.965 108.800 0.052 0.000 2.160 102 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.251 102 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.251 102 G C -0.088 174.849 174.900 0.062 0.000 1.008 102 G CA 0.004 45.133 45.100 0.048 0.000 0.724 102 G HN 0.329 nan 8.290 nan 0.000 0.514 103 K N 0.367 120.817 120.400 0.083 0.000 2.144 103 K HA 0.591 4.911 4.320 -0.000 0.000 0.270 103 K C 1.279 177.931 176.600 0.088 0.000 1.005 103 K CA 0.186 56.539 56.287 0.111 0.000 0.932 103 K CB 1.520 34.127 32.500 0.178 0.000 1.021 103 K HN 0.517 nan 8.250 nan 0.000 0.462 104 S N -0.323 115.429 115.700 0.086 0.000 2.666 104 S HA 0.155 4.625 4.470 -0.000 0.000 0.239 104 S C -0.041 174.601 174.600 0.071 0.000 1.031 104 S CA -0.431 57.806 58.200 0.063 0.000 1.015 104 S CB 0.377 63.605 63.200 0.045 0.000 0.981 104 S HN 0.578 nan 8.310 nan 0.000 0.547 105 E N 0.890 121.151 120.200 0.103 0.000 2.312 105 E HA 0.584 4.934 4.350 -0.000 0.000 0.267 105 E C -1.376 175.308 176.600 0.139 0.000 0.894 105 E CA -0.983 55.479 56.400 0.102 0.000 0.773 105 E CB 1.717 31.478 29.700 0.102 0.000 1.241 105 E HN 0.123 nan 8.360 nan 0.000 0.432 106 I N 2.413 123.047 120.570 0.106 0.000 2.545 106 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 106 I C -0.413 175.752 176.117 0.080 0.000 1.040 106 I CA -0.614 60.752 61.300 0.109 0.000 1.068 106 I CB 1.503 39.550 38.000 0.078 0.000 1.251 106 I HN 0.509 nan 8.210 nan 0.000 0.424 107 I N 4.515 125.143 120.570 0.096 0.000 2.474 107 I HA 0.728 4.898 4.170 -0.000 0.000 0.294 107 I C -0.064 176.176 176.117 0.204 0.000 1.005 107 I CA -0.381 60.997 61.300 0.130 0.000 1.113 107 I CB 2.127 40.227 38.000 0.167 0.000 1.289 107 I HN 0.700 nan 8.210 nan 0.000 0.436 108 A N 5.471 128.407 122.820 0.193 0.000 2.556 108 A HA 0.787 5.106 4.320 -0.000 0.000 0.294 108 A C -1.219 176.553 177.584 0.312 0.000 1.091 108 A CA -0.577 51.621 52.037 0.268 0.000 0.704 108 A CB 1.912 20.961 19.000 0.081 0.000 1.300 108 A HN 0.623 nan 8.150 nan 0.000 0.406 109 E N 0.492 120.917 120.200 0.376 0.000 2.244 109 E HA 0.789 5.138 4.350 -0.000 0.000 0.266 109 E C -1.158 175.592 176.600 0.250 0.000 0.914 109 E CA -0.584 55.984 56.400 0.280 0.000 0.794 109 E CB 2.012 31.858 29.700 0.245 0.000 1.210 109 E HN 0.603 nan 8.360 nan 0.000 0.414 110 T N 0.390 115.038 114.554 0.157 0.000 2.942 110 T HA 0.574 4.924 4.350 -0.000 0.000 0.327 110 T C -0.084 174.657 174.700 0.069 0.000 1.360 110 T CA 0.068 62.245 62.100 0.127 0.000 1.055 110 T CB 1.245 70.176 68.868 0.105 0.000 1.261 110 T HN 0.525 nan 8.240 nan 0.000 0.485 111 G N 1.165 109.996 108.800 0.052 0.000 2.764 111 G HA2 0.437 4.397 3.960 -0.000 0.000 0.218 111 G HA3 0.437 4.397 3.960 -0.000 0.000 0.218 111 G C 1.611 176.523 174.900 0.020 0.000 1.304 111 G CA 0.669 45.788 45.100 0.030 0.000 0.847 111 G HN 0.942 nan 8.290 nan 0.000 0.610 112 A N -0.310 122.523 122.820 0.020 0.000 2.121 112 A HA 0.392 4.711 4.320 -0.000 0.000 0.218 112 A C 2.143 179.734 177.584 0.012 0.000 1.154 112 A CA 1.763 53.808 52.037 0.013 0.000 0.679 112 A CB -0.626 18.384 19.000 0.017 0.000 0.795 112 A HN 1.851 nan 8.150 nan 0.000 0.458 113 G N -1.556 107.256 108.800 0.021 0.000 2.217 113 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.246 113 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.246 113 G C 1.016 175.916 174.900 -0.001 0.000 0.990 113 G CA 1.067 46.172 45.100 0.008 0.000 0.627 113 G HN 0.577 nan 8.290 nan 0.000 0.522 114 Q N 0.449 120.256 119.800 0.013 0.000 2.050 114 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 114 Q C 2.043 178.040 176.000 -0.005 0.000 0.980 114 Q CA 2.444 58.246 55.803 -0.001 0.000 0.840 114 Q CB -0.586 28.160 28.738 0.014 0.000 0.898 114 Q HN 0.780 nan 8.270 nan 0.000 0.424 115 H N -1.321 117.714 119.070 -0.059 0.000 2.428 115 H HA -0.022 4.534 4.556 -0.001 0.000 0.296 115 H C 1.612 176.911 175.328 -0.049 0.000 1.062 115 H CA 1.239 57.245 56.048 -0.069 0.000 1.350 115 H CB -0.004 29.716 29.762 -0.070 0.000 1.403 115 H HN 0.442 nan 8.280 nan 0.000 0.533 116 G N 0.467 109.199 108.800 -0.113 0.000 2.418 116 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 116 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 116 G C 1.861 176.662 174.900 -0.164 0.000 1.158 116 G CA 0.905 45.914 45.100 -0.152 0.000 0.771 116 G HN 0.337 nan 8.290 nan 0.000 0.545 117 V N 1.363 121.205 119.914 -0.119 0.000 2.427 117 V HA -0.079 4.041 4.120 -0.000 0.000 0.248 117 V C 3.274 179.291 176.094 -0.128 0.000 1.051 117 V CA 1.902 64.137 62.300 -0.107 0.000 1.048 117 V CB -0.589 31.183 31.823 -0.084 0.000 0.666 117 V HN 0.472 nan 8.190 nan 0.000 0.456 118 A N -0.541 122.184 122.820 -0.159 0.000 1.930 118 A HA -0.163 4.156 4.320 -0.000 0.000 0.217 118 A C 2.470 179.961 177.584 -0.155 0.000 1.175 118 A CA 2.063 54.015 52.037 -0.140 0.000 0.627 118 A CB -0.532 18.394 19.000 -0.124 0.000 0.815 118 A HN 0.508 nan 8.150 nan 0.000 0.443 119 S N -0.064 115.464 115.700 -0.287 0.000 2.383 119 S HA 0.034 4.504 4.470 -0.000 0.000 0.227 119 S C 2.294 176.821 174.600 -0.121 0.000 1.026 119 S CA 1.021 59.078 58.200 -0.238 0.000 0.981 119 S CB -0.386 62.602 63.200 -0.352 0.000 0.818 119 S HN 0.769 nan 8.310 nan 0.000 0.472 120 A N 2.101 124.851 122.820 -0.117 0.000 1.898 120 A HA -0.039 4.280 4.320 -0.000 0.000 0.216 120 A C 2.189 179.751 177.584 -0.037 0.000 1.181 120 A CA 1.618 53.611 52.037 -0.073 0.000 0.620 120 A CB -0.781 18.172 19.000 -0.078 0.000 0.819 120 A HN 0.522 nan 8.150 nan 0.000 0.442 121 L N -1.718 119.494 121.223 -0.018 0.000 2.093 121 L HA 0.141 4.480 4.340 -0.000 0.000 0.208 121 L C 2.395 179.307 176.870 0.069 0.000 1.085 121 L CA 2.081 56.959 54.840 0.063 0.000 0.755 121 L CB -1.294 40.835 42.059 0.117 0.000 0.904 121 L HN 0.179 nan 8.230 nan 0.000 0.435 122 A N -0.081 122.755 122.820 0.028 0.000 1.898 122 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 122 A C 2.434 179.990 177.584 -0.046 0.000 1.181 122 A CA 1.860 53.889 52.037 -0.013 0.000 0.620 122 A CB -0.972 18.024 19.000 -0.007 0.000 0.819 122 A HN 0.538 nan 8.150 nan 0.000 0.442 123 S N -0.086 115.596 115.700 -0.030 0.000 2.383 123 S HA -0.006 4.463 4.470 -0.000 0.000 0.227 123 S C 2.295 176.876 174.600 -0.032 0.000 1.026 123 S CA 1.082 59.266 58.200 -0.027 0.000 0.981 123 S CB -0.423 62.766 63.200 -0.020 0.000 0.818 123 S HN 0.781 nan 8.310 nan 0.000 0.472 124 A N 1.455 124.260 122.820 -0.026 0.000 1.877 124 A HA -0.053 4.266 4.320 -0.000 0.000 0.216 124 A C 2.126 179.684 177.584 -0.043 0.000 1.186 124 A CA 1.418 53.442 52.037 -0.022 0.000 0.620 124 A CB -0.756 18.244 19.000 0.000 0.000 0.822 124 A HN 0.422 nan 8.150 nan 0.000 0.443 125 L N -0.562 120.614 121.223 -0.078 0.000 2.046 125 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 125 L C 1.693 178.472 176.870 -0.152 0.000 1.077 125 L CA 1.723 56.461 54.840 -0.170 0.000 0.747 125 L CB -0.275 41.532 42.059 -0.419 0.000 0.896 125 L HN 0.367 nan 8.230 nan 0.000 0.432 126 L N -0.443 120.706 121.223 -0.123 0.000 2.653 126 L HA 0.349 4.689 4.340 -0.000 0.000 0.231 126 L C 1.156 177.993 176.870 -0.055 0.000 1.153 126 L CA 0.295 55.077 54.840 -0.096 0.000 0.933 126 L CB -0.587 41.413 42.059 -0.098 0.000 1.175 126 L HN 0.447 nan 8.230 nan 0.000 0.473 127 G N 1.194 109.967 108.800 -0.045 0.000 2.246 127 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.273 127 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.273 127 G C -0.126 174.768 174.900 -0.011 0.000 1.055 127 G CA 0.048 45.133 45.100 -0.025 0.000 0.851 127 G HN 0.275 nan 8.290 nan 0.000 0.500 128 L N -0.593 120.625 121.223 -0.008 0.000 2.325 128 L HA 0.774 5.114 4.340 -0.000 0.000 0.278 128 L C 0.829 177.705 176.870 0.009 0.000 1.023 128 L CA -0.602 54.244 54.840 0.011 0.000 0.811 128 L CB 1.515 43.587 42.059 0.021 0.000 1.249 128 L HN 0.235 nan 8.230 nan 0.000 0.431 129 K N 1.306 121.717 120.400 0.018 0.000 2.312 129 K HA 0.390 4.710 4.320 -0.000 0.000 0.287 129 K C -0.622 175.985 176.600 0.012 0.000 1.062 129 K CA -0.342 55.952 56.287 0.011 0.000 0.934 129 K CB 0.894 33.404 32.500 0.017 0.000 1.027 129 K HN 0.726 nan 8.250 nan 0.000 0.478 130 C N 4.582 123.877 119.300 -0.008 0.000 2.351 130 C HA 0.838 5.298 4.460 -0.000 0.000 0.326 130 C C -0.274 174.686 174.990 -0.050 0.000 1.272 130 C CA -0.770 58.236 59.018 -0.019 0.000 1.650 130 C CB -0.037 27.685 27.740 -0.031 0.000 2.257 130 C HN 1.046 nan 8.230 nan 0.000 0.505 131 R N 5.568 126.026 120.500 -0.069 0.000 2.561 131 R HA 0.815 5.154 4.340 -0.000 0.000 0.297 131 R C -1.615 174.549 176.300 -0.227 0.000 0.969 131 R CA -0.703 55.302 56.100 -0.159 0.000 0.879 131 R CB 0.959 31.150 30.300 -0.181 0.000 1.178 131 R HN 0.670 nan 8.270 nan 0.000 0.445 132 I N 3.284 123.694 120.570 -0.267 0.000 2.406 132 I HA 0.308 4.477 4.170 -0.000 0.000 0.290 132 I C -0.887 175.049 176.117 -0.301 0.000 0.999 132 I CA -1.226 59.946 61.300 -0.213 0.000 1.124 132 I CB 1.427 39.364 38.000 -0.104 0.000 1.289 132 I HN 0.544 nan 8.210 nan 0.000 0.441 133 Y N 6.418 126.731 120.300 0.021 0.000 2.313 133 Y HA 0.571 5.121 4.550 -0.000 0.000 0.332 133 Y C 0.159 176.060 175.900 0.002 0.000 1.071 133 Y CA -0.442 57.661 58.100 0.005 0.000 1.169 133 Y CB 1.451 39.911 38.460 0.000 0.000 1.192 133 Y HN 0.461 nan 8.280 nan 0.000 0.487 134 M N 2.468 122.137 119.600 0.116 0.000 2.271 134 M HA 0.550 5.029 4.480 -0.000 0.000 0.285 134 M C -0.214 176.087 176.300 0.002 0.000 1.059 134 M CA -0.617 54.713 55.300 0.049 0.000 0.940 134 M CB 1.415 34.024 32.600 0.015 0.000 1.636 134 M HN 0.796 nan 8.290 nan 0.000 0.460 135 G N 2.485 111.280 108.800 -0.008 0.000 2.265 135 G HA2 0.313 4.273 3.960 -0.000 0.000 0.240 135 G HA3 0.313 4.273 3.960 -0.000 0.000 0.240 135 G C 0.847 175.694 174.900 -0.088 0.000 1.270 135 G CA 0.323 45.393 45.100 -0.051 0.000 0.901 135 G HN 1.103 nan 8.290 nan 0.000 0.507 136 A N 2.792 125.504 122.820 -0.181 0.000 1.958 136 A HA -0.162 4.157 4.320 -0.000 0.000 0.221 136 A C 2.345 179.899 177.584 -0.050 0.000 1.178 136 A CA 2.034 53.959 52.037 -0.186 0.000 0.642 136 A CB -0.282 18.539 19.000 -0.298 0.000 0.816 136 A HN 0.711 nan 8.150 nan 0.000 0.453 137 K N -0.802 119.582 120.400 -0.026 0.000 2.097 137 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 137 K C 1.416 178.013 176.600 -0.005 0.000 1.050 137 K CA 1.328 57.614 56.287 -0.001 0.000 0.938 137 K CB -0.177 32.326 32.500 0.005 0.000 0.718 137 K HN 0.462 nan 8.250 nan 0.000 0.442 138 D N 0.447 120.839 120.400 -0.013 0.000 2.123 138 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 138 D C 1.928 178.221 176.300 -0.012 0.000 0.976 138 D CA 0.781 54.776 54.000 -0.009 0.000 0.831 138 D CB -0.320 40.476 40.800 -0.006 0.000 0.974 138 D HN -0.021 nan 8.370 nan 0.000 0.469 139 V N 1.564 121.467 119.914 -0.019 0.000 2.282 139 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 139 V C 2.347 178.436 176.094 -0.009 0.000 1.057 139 V CA 2.631 64.922 62.300 -0.014 0.000 1.032 139 V CB -0.257 31.553 31.823 -0.021 0.000 0.645 139 V HN 0.021 nan 8.190 nan 0.000 0.447 140 E N 1.907 122.104 120.200 -0.005 0.000 2.049 140 E HA -0.280 4.070 4.350 -0.000 0.000 0.198 140 E C 2.181 178.774 176.600 -0.011 0.000 1.007 140 E CA 2.436 58.835 56.400 -0.001 0.000 0.809 140 E CB -0.509 29.197 29.700 0.010 0.000 0.749 140 E HN 0.817 nan 8.360 nan 0.000 0.450 141 R N -0.684 119.809 120.500 -0.011 0.000 2.334 141 R HA 0.174 4.514 4.340 -0.000 0.000 0.220 141 R C 0.618 176.896 176.300 -0.037 0.000 0.917 141 R CA 0.176 56.263 56.100 -0.021 0.000 1.073 141 R CB 0.262 30.558 30.300 -0.006 0.000 1.056 141 R HN 0.003 nan 8.270 nan 0.000 0.506 142 Q N 0.711 120.492 119.800 -0.032 0.000 2.106 142 Q HA 0.127 4.467 4.340 -0.000 0.000 0.273 142 Q C 0.742 176.726 176.000 -0.028 0.000 0.853 142 Q CA -0.053 55.729 55.803 -0.035 0.000 1.118 142 Q CB 1.184 29.912 28.738 -0.018 0.000 1.240 142 Q HN 0.387 nan 8.270 nan 0.000 0.445 143 S N -1.150 114.528 115.700 -0.036 0.000 2.420 143 S HA -0.096 4.374 4.470 -0.000 0.000 0.237 143 S C -0.963 173.644 174.600 0.011 0.000 1.023 143 S CA 0.967 59.158 58.200 -0.016 0.000 0.991 143 S CB -0.869 62.307 63.200 -0.041 0.000 0.792 143 S HN 0.249 nan 8.310 nan 0.000 0.488 144 P HA 0.034 nan 4.420 nan 0.000 0.214 144 P C 1.233 178.567 177.300 0.057 0.000 1.162 144 P CA 1.011 64.121 63.100 0.017 0.000 0.874 144 P CB -0.142 31.520 31.700 -0.064 0.000 0.784 145 N N -0.782 117.925 118.700 0.012 0.000 2.223 145 N HA -0.096 4.643 4.740 -0.000 0.000 0.185 145 N C 1.730 177.251 175.510 0.018 0.000 1.016 145 N CA 0.837 53.891 53.050 0.006 0.000 0.863 145 N CB -1.085 37.396 38.487 -0.010 0.000 0.983 145 N HN -0.049 nan 8.380 nan 0.000 0.429 146 V N 0.924 120.862 119.914 0.039 0.000 2.255 146 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 146 V C 2.043 178.199 176.094 0.104 0.000 1.051 146 V CA 1.411 63.742 62.300 0.051 0.000 1.018 146 V CB -0.683 31.171 31.823 0.053 0.000 0.641 146 V HN 0.162 nan 8.190 nan 0.000 0.445 147 F N 1.230 121.162 119.950 -0.030 0.000 2.161 147 F HA -0.166 4.360 4.527 -0.000 0.000 0.300 147 F C 2.534 178.322 175.800 -0.021 0.000 1.089 147 F CA 1.604 59.590 58.000 -0.023 0.000 1.282 147 F CB -0.471 38.517 39.000 -0.021 0.000 1.010 147 F HN 0.015 nan 8.300 nan 0.000 0.485 148 R N -0.396 120.057 120.500 -0.079 0.000 2.080 148 R HA -0.221 4.119 4.340 -0.000 0.000 0.236 148 R C 2.347 178.548 176.300 -0.165 0.000 1.137 148 R CA 2.144 58.143 56.100 -0.169 0.000 0.943 148 R CB -0.602 29.653 30.300 -0.075 0.000 0.846 148 R HN 0.336 nan 8.270 nan 0.000 0.431 149 M N -0.328 119.215 119.600 -0.096 0.000 2.106 149 M HA -0.207 4.273 4.480 -0.000 0.000 0.259 149 M C 2.349 178.590 176.300 -0.098 0.000 1.068 149 M CA 1.585 56.834 55.300 -0.085 0.000 1.100 149 M CB -0.216 32.348 32.600 -0.059 0.000 1.351 149 M HN -0.037 nan 8.290 nan 0.000 0.404 150 R N 0.862 121.300 120.500 -0.103 0.000 2.090 150 R HA 0.029 4.369 4.340 -0.000 0.000 0.228 150 R C 1.782 177.980 176.300 -0.170 0.000 1.110 150 R CA 1.309 57.353 56.100 -0.094 0.000 0.973 150 R CB -0.804 29.492 30.300 -0.007 0.000 0.869 150 R HN 0.353 nan 8.270 nan 0.000 0.440 151 L N -0.256 120.763 121.223 -0.340 0.000 2.127 151 L HA -0.148 4.192 4.340 -0.000 0.000 0.211 151 L C 1.934 178.700 176.870 -0.173 0.000 1.089 151 L CA 1.323 55.959 54.840 -0.339 0.000 0.757 151 L CB -0.254 41.516 42.059 -0.482 0.000 0.899 151 L HN 0.258 nan 8.230 nan 0.000 0.434 152 M N -0.968 118.548 119.600 -0.140 0.000 2.563 152 M HA 0.122 4.601 4.480 -0.000 0.000 0.231 152 M C 1.291 177.555 176.300 -0.059 0.000 1.136 152 M CA 0.697 55.950 55.300 -0.078 0.000 1.026 152 M CB 0.184 32.748 32.600 -0.061 0.000 1.597 152 M HN 0.407 nan 8.290 nan 0.000 0.495 153 G N 0.709 109.470 108.800 -0.065 0.000 2.159 153 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.256 153 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.256 153 G C 0.140 175.015 174.900 -0.041 0.000 0.977 153 G CA 0.120 45.194 45.100 -0.045 0.000 0.652 153 G HN 0.671 nan 8.290 nan 0.000 0.531 154 A N -0.227 122.562 122.820 -0.052 0.000 2.302 154 A HA 0.698 5.018 4.320 -0.000 0.000 0.285 154 A C 0.348 177.900 177.584 -0.054 0.000 1.105 154 A CA 0.142 52.146 52.037 -0.054 0.000 0.816 154 A CB 0.656 19.616 19.000 -0.066 0.000 1.067 154 A HN 0.490 nan 8.150 nan 0.000 0.489 155 E N 1.413 121.575 120.200 -0.064 0.000 2.167 155 E HA 0.444 4.794 4.350 -0.000 0.000 0.284 155 E C -1.322 175.217 176.600 -0.102 0.000 1.016 155 E CA -0.357 56.002 56.400 -0.069 0.000 0.817 155 E CB 0.868 30.525 29.700 -0.071 0.000 1.080 155 E HN 0.370 nan 8.360 nan 0.000 0.397 156 V N 7.066 126.936 119.914 -0.074 0.000 2.350 156 V HA 0.294 4.414 4.120 -0.000 0.000 0.276 156 V C 0.116 176.162 176.094 -0.080 0.000 1.028 156 V CA -0.434 61.817 62.300 -0.082 0.000 0.860 156 V CB 0.956 32.758 31.823 -0.036 0.000 0.990 156 V HN 0.611 nan 8.190 nan 0.000 0.453 157 I N 7.612 128.100 120.570 -0.137 0.000 2.354 157 I HA 0.364 4.533 4.170 -0.000 0.000 0.286 157 I C -2.467 173.659 176.117 0.016 0.000 1.007 157 I CA -2.026 59.231 61.300 -0.070 0.000 1.167 157 I CB 1.986 39.889 38.000 -0.162 0.000 1.320 157 I HN 0.399 nan 8.210 nan 0.000 0.458 158 P HA 0.103 nan 4.420 nan 0.000 0.271 158 P C -0.750 176.456 177.300 -0.156 0.000 1.216 158 P CA -0.141 62.894 63.100 -0.109 0.000 0.776 158 P CB 0.863 32.473 31.700 -0.151 0.000 0.881 159 V N 4.447 124.235 119.914 -0.211 0.000 2.350 159 V HA 0.163 4.283 4.120 -0.000 0.000 0.285 159 V C 0.952 176.900 176.094 -0.244 0.000 1.014 159 V CA -0.244 61.977 62.300 -0.131 0.000 0.831 159 V CB 0.696 32.510 31.823 -0.015 0.000 1.000 159 V HN 0.684 nan 8.190 nan 0.000 0.433 160 H N 1.295 120.386 119.070 0.034 0.000 2.575 160 H HA 0.113 4.669 4.556 -0.001 0.000 0.267 160 H C 1.341 176.675 175.328 0.009 0.000 0.966 160 H CA 0.390 56.450 56.048 0.020 0.000 1.165 160 H CB 0.636 30.410 29.762 0.020 0.000 1.433 160 H HN 0.657 nan 8.280 nan 0.000 0.544 161 S N 0.314 116.072 115.700 0.097 0.000 2.584 161 S HA 0.353 4.822 4.470 -0.000 0.000 0.270 161 S C 1.316 175.929 174.600 0.021 0.000 1.346 161 S CA 0.025 58.255 58.200 0.051 0.000 1.018 161 S CB 1.582 64.800 63.200 0.030 0.000 0.899 161 S HN 0.611 nan 8.310 nan 0.000 0.542 162 G N 1.848 110.653 108.800 0.008 0.000 2.596 162 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.295 162 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.295 162 G C 0.945 175.839 174.900 -0.011 0.000 1.240 162 G CA 1.043 46.135 45.100 -0.013 0.000 0.985 162 G HN 2.044 nan 8.290 nan 0.000 0.555 163 S N 0.293 115.977 115.700 -0.027 0.000 2.607 163 S HA 0.436 4.906 4.470 -0.000 0.000 0.224 163 S C 1.767 176.361 174.600 -0.011 0.000 0.969 163 S CA 1.458 59.645 58.200 -0.021 0.000 0.927 163 S CB -0.053 63.124 63.200 -0.038 0.000 0.772 163 S HN 2.649 nan 8.310 nan 0.000 0.533 164 A N 0.448 123.261 122.820 -0.012 0.000 2.925 164 A HA -0.127 4.192 4.320 -0.000 0.000 0.265 164 A C 0.789 178.355 177.584 -0.029 0.000 1.419 164 A CA 1.028 53.052 52.037 -0.021 0.000 0.807 164 A CB -2.690 16.308 19.000 -0.003 0.000 1.043 164 A HN 1.209 nan 8.150 nan 0.000 0.600 165 T N -4.676 109.861 114.554 -0.027 0.000 2.678 165 T HA 0.662 5.012 4.350 -0.000 0.000 0.260 165 T C 1.137 175.824 174.700 -0.022 0.000 0.932 165 T CA -0.048 62.038 62.100 -0.023 0.000 1.043 165 T CB 0.163 69.017 68.868 -0.025 0.000 1.413 165 T HN 1.220 nan 8.240 nan 0.000 0.568 166 L N 1.523 122.737 121.223 -0.016 0.000 2.012 166 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 166 L C 2.666 179.515 176.870 -0.035 0.000 1.073 166 L CA 2.429 57.266 54.840 -0.006 0.000 0.748 166 L CB -1.160 40.912 42.059 0.023 0.000 0.891 166 L HN 0.880 nan 8.230 nan 0.000 0.431 167 K N -1.443 118.918 120.400 -0.064 0.000 2.103 167 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 167 K C 1.559 178.151 176.600 -0.013 0.000 1.048 167 K CA 1.757 58.007 56.287 -0.061 0.000 0.930 167 K CB -0.736 31.708 32.500 -0.093 0.000 0.716 167 K HN 0.397 nan 8.250 nan 0.000 0.444 168 D N 1.516 121.900 120.400 -0.027 0.000 2.144 168 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 168 D C 2.114 178.397 176.300 -0.027 0.000 0.978 168 D CA 1.474 55.462 54.000 -0.018 0.000 0.833 168 D CB -0.121 40.664 40.800 -0.025 0.000 0.961 168 D HN 0.435 nan 8.370 nan 0.000 0.470 169 A N 0.870 123.681 122.820 -0.016 0.000 1.933 169 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 169 A C 2.567 180.140 177.584 -0.018 0.000 1.175 169 A CA 1.059 53.105 52.037 0.015 0.000 0.628 169 A CB -0.951 18.091 19.000 0.070 0.000 0.814 169 A HN 0.306 nan 8.150 nan 0.000 0.444 170 C N 0.037 119.308 119.300 -0.049 0.000 2.413 170 C HA -0.130 4.330 4.460 -0.000 0.000 0.276 170 C C 2.712 177.705 174.990 0.004 0.000 1.236 170 C CA 1.216 60.178 59.018 -0.092 0.000 1.735 170 C CB -1.428 25.991 27.740 -0.535 0.000 2.031 170 C HN 0.665 nan 8.230 nan 0.000 0.474 171 N N 0.905 119.612 118.700 0.011 0.000 2.084 171 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 171 N C 1.657 177.111 175.510 -0.093 0.000 1.030 171 N CA 1.385 54.458 53.050 0.039 0.000 0.849 171 N CB -0.729 37.799 38.487 0.069 0.000 1.012 171 N HN 0.537 nan 8.380 nan 0.000 0.423 172 E N 1.110 121.189 120.200 -0.201 0.000 2.160 172 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 172 E C 1.761 177.955 176.600 -0.678 0.000 0.991 172 E CA 1.186 57.318 56.400 -0.447 0.000 0.810 172 E CB -0.330 29.019 29.700 -0.585 0.000 0.742 172 E HN 0.351 nan 8.360 nan 0.000 0.466 173 A N 0.337 122.844 122.820 -0.521 0.000 1.858 173 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 173 A C 2.314 179.619 177.584 -0.465 0.000 1.190 173 A CA 1.480 53.232 52.037 -0.474 0.000 0.617 173 A CB -0.829 17.872 19.000 -0.498 0.000 0.827 173 A HN 0.323 nan 8.150 nan 0.000 0.443 174 L N -1.075 119.931 121.223 -0.362 0.000 1.989 174 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 174 L C 2.910 179.777 176.870 -0.005 0.000 1.071 174 L CA 1.821 56.591 54.840 -0.116 0.000 0.749 174 L CB -0.588 41.481 42.059 0.016 0.000 0.890 174 L HN 0.381 nan 8.230 nan 0.000 0.431 175 R N -0.211 120.252 120.500 -0.061 0.000 2.113 175 R HA -0.242 4.098 4.340 -0.000 0.000 0.244 175 R C 2.114 178.418 176.300 0.006 0.000 1.142 175 R CA 2.002 58.083 56.100 -0.031 0.000 0.953 175 R CB -0.576 29.679 30.300 -0.075 0.000 0.860 175 R HN 0.407 nan 8.270 nan 0.000 0.438 176 D N -0.113 120.269 120.400 -0.029 0.000 2.092 176 D HA -0.216 4.423 4.640 -0.000 0.000 0.193 176 D C 1.662 178.086 176.300 0.207 0.000 0.994 176 D CA 1.079 55.132 54.000 0.088 0.000 0.828 176 D CB -0.274 40.615 40.800 0.149 0.000 0.963 176 D HN 0.218 nan 8.370 nan 0.000 0.450 177 W N 1.501 122.794 121.300 -0.013 0.000 2.342 177 W HA -0.136 4.524 4.660 0.000 0.000 0.297 177 W C 2.724 179.340 176.519 0.161 0.000 1.213 177 W CA 1.901 59.288 57.345 0.071 0.000 1.251 177 W CB -0.965 28.497 29.460 0.003 0.000 1.136 177 W HN -0.042 nan 8.180 nan 0.000 0.526 178 S N -0.641 115.163 115.700 0.173 0.000 2.387 178 S HA -0.146 4.324 4.470 -0.000 0.000 0.230 178 S C 1.842 176.515 174.600 0.121 0.000 1.035 178 S CA 1.762 60.001 58.200 0.066 0.000 1.014 178 S CB -0.733 62.496 63.200 0.049 0.000 0.836 178 S HN 0.341 nan 8.310 nan 0.000 0.466 179 G N -0.815 108.047 108.800 0.104 0.000 3.159 179 G HA2 0.245 4.205 3.960 -0.000 0.000 0.232 179 G HA3 0.245 4.205 3.960 -0.000 0.000 0.232 179 G C 0.862 175.769 174.900 0.012 0.000 1.116 179 G CA 0.573 45.705 45.100 0.053 0.000 0.767 179 G HN 0.633 nan 8.290 nan 0.000 0.547 180 S N -0.693 115.045 115.700 0.064 0.000 2.787 180 S HA 0.056 4.526 4.470 -0.000 0.000 0.255 180 S C 1.680 176.311 174.600 0.053 0.000 1.051 180 S CA 0.016 58.244 58.200 0.047 0.000 1.124 180 S CB -0.675 62.614 63.200 0.149 0.000 1.104 180 S HN 0.467 nan 8.310 nan 0.000 0.623 181 Y N 3.181 123.453 120.300 -0.047 0.000 2.446 181 Y HA -0.109 4.441 4.550 -0.001 0.000 0.287 181 Y C 1.868 177.794 175.900 0.044 0.000 1.159 181 Y CA 1.180 59.230 58.100 -0.083 0.000 1.297 181 Y CB -1.021 37.020 38.460 -0.698 0.000 0.974 181 Y HN 0.561 nan 8.280 nan 0.000 0.557 182 E N 0.935 120.866 120.200 -0.448 0.000 2.110 182 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 182 E C 1.574 178.159 176.600 -0.025 0.000 0.988 182 E CA 1.883 58.120 56.400 -0.272 0.000 0.804 182 E CB -0.565 28.940 29.700 -0.326 0.000 0.745 182 E HN 0.598 nan 8.360 nan 0.000 0.458 183 T N -2.702 111.867 114.554 0.025 0.000 2.975 183 T HA 0.549 4.899 4.350 -0.000 0.000 0.257 183 T C 0.406 175.204 174.700 0.164 0.000 1.003 183 T CA -0.118 62.032 62.100 0.083 0.000 0.932 183 T CB 0.828 69.724 68.868 0.048 0.000 1.087 183 T HN 0.301 nan 8.240 nan 0.000 0.512 184 A N 1.284 124.255 122.820 0.251 0.000 2.350 184 A HA 0.720 5.040 4.320 -0.000 0.000 0.324 184 A C -1.118 176.795 177.584 0.548 0.000 1.118 184 A CA -0.729 51.509 52.037 0.335 0.000 0.783 184 A CB 0.916 20.101 19.000 0.309 0.000 1.236 184 A HN 0.570 nan 8.150 nan 0.000 0.457 185 H N 0.837 120.101 119.070 0.323 0.000 2.457 185 H HA 0.512 5.068 4.556 -0.001 0.000 0.335 185 H C -1.547 173.797 175.328 0.027 0.000 1.115 185 H CA -0.561 55.664 56.048 0.295 0.000 1.219 185 H CB 0.884 30.765 29.762 0.198 0.000 1.471 185 H HN 0.570 nan 8.280 nan 0.000 0.491 186 Y N 5.967 125.455 120.300 -1.354 0.000 2.452 186 Y HA 0.202 4.752 4.550 -0.000 0.000 0.348 186 Y C -0.535 174.706 175.900 -1.097 0.000 0.985 186 Y CA -1.183 56.160 58.100 -1.261 0.000 1.214 186 Y CB 0.280 37.641 38.460 -1.831 0.000 1.136 186 Y HN 0.769 nan 8.280 nan 0.000 0.523 187 M N 8.955 128.199 119.600 -0.594 0.000 2.664 187 M HA 0.254 4.733 4.480 -0.000 0.000 0.332 187 M C -1.199 174.791 176.300 -0.517 0.000 1.354 187 M CA -0.367 54.722 55.300 -0.351 0.000 1.399 187 M CB -0.224 32.389 32.600 0.022 0.000 1.224 187 M HN 0.740 nan 8.290 nan 0.000 0.479 188 L N 3.011 123.577 121.223 -1.094 0.000 2.456 188 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 188 L C 1.232 177.706 176.870 -0.660 0.000 1.189 188 L CA 0.217 54.390 54.840 -1.113 0.000 0.846 188 L CB 1.007 42.163 42.059 -1.506 0.000 1.111 188 L HN 0.808 nan 8.230 nan 0.000 0.475 189 G N 1.931 110.210 108.800 -0.868 0.000 3.042 189 G HA2 0.060 4.020 3.960 -0.000 0.000 0.212 189 G HA3 0.060 4.020 3.960 -0.000 0.000 0.212 189 G C 0.354 174.902 174.900 -0.587 0.000 1.166 189 G CA 0.425 44.758 45.100 -1.278 0.000 0.767 189 G HN 0.572 nan 8.290 nan 0.000 0.546 190 T N -1.537 112.753 114.554 -0.440 0.000 2.812 190 T HA 0.543 4.892 4.350 -0.000 0.000 0.294 190 T C -0.582 173.973 174.700 -0.242 0.000 1.159 190 T CA 0.179 62.086 62.100 -0.321 0.000 1.008 190 T CB 1.405 69.999 68.868 -0.456 0.000 1.289 190 T HN 0.185 nan 8.240 nan 0.000 0.514 191 A N 1.302 124.023 122.820 -0.166 0.000 3.074 191 A HA 0.711 5.031 4.320 -0.000 0.000 0.251 191 A C 0.495 178.016 177.584 -0.105 0.000 1.695 191 A CA 0.334 52.306 52.037 -0.108 0.000 1.343 191 A CB -1.540 17.419 19.000 -0.067 0.000 1.078 191 A HN 1.144 nan 8.150 nan 0.000 0.644 192 A N -0.668 122.074 122.820 -0.129 0.000 2.535 192 A HA 0.971 5.291 4.320 -0.000 0.000 0.296 192 A C 0.422 177.977 177.584 -0.049 0.000 1.248 192 A CA -0.071 51.946 52.037 -0.034 0.000 0.686 192 A CB 0.213 19.186 19.000 -0.045 0.000 1.315 192 A HN 2.333 nan 8.150 nan 0.000 0.460 193 G N -1.375 107.406 108.800 -0.031 0.000 2.660 193 G HA2 0.101 4.061 3.960 -0.000 0.000 0.247 193 G HA3 0.101 4.061 3.960 -0.000 0.000 0.247 193 G C -3.112 171.670 174.900 -0.196 0.000 1.328 193 G CA -0.244 44.551 45.100 -0.509 0.000 0.884 193 G HN 1.000 nan 8.290 nan 0.000 0.531 194 P HA 0.259 nan 4.420 nan 0.000 0.275 194 P C -0.130 177.217 177.300 0.078 0.000 1.228 194 P CA -0.001 63.098 63.100 -0.001 0.000 0.786 194 P CB 0.724 32.434 31.700 0.016 0.000 0.927 195 H N 4.735 123.765 119.070 -0.066 0.000 2.948 195 H HA 0.032 4.588 4.556 -0.001 0.000 0.351 195 H C -1.341 173.908 175.328 -0.131 0.000 1.079 195 H CA -0.581 55.402 56.048 -0.108 0.000 1.407 195 H CB 0.335 29.997 29.762 -0.168 0.000 1.373 195 H HN 0.270 nan 8.280 nan 0.000 0.605 196 P HA -0.053 nan 4.420 nan 0.000 0.257 196 P C 0.399 177.296 177.300 -0.672 0.000 1.281 196 P CA 0.432 62.834 63.100 -1.163 0.000 0.826 196 P CB 0.006 31.044 31.700 -1.103 0.000 1.237 197 Y N 1.624 121.710 120.300 -0.357 0.000 2.128 197 Y HA -0.120 4.430 4.550 -0.000 0.000 0.284 197 Y C -0.210 175.533 175.900 -0.262 0.000 1.154 197 Y CA 2.073 59.978 58.100 -0.325 0.000 1.149 197 Y CB -2.458 35.822 38.460 -0.300 0.000 0.976 197 Y HN 0.182 nan 8.280 nan 0.000 0.505 198 P HA -0.123 nan 4.420 nan 0.000 0.217 198 P C 1.538 178.828 177.300 -0.017 0.000 1.150 198 P CA 2.243 65.346 63.100 0.004 0.000 0.832 198 P CB -0.041 31.721 31.700 0.104 0.000 0.787 199 T N -0.838 113.706 114.554 -0.015 0.000 2.812 199 T HA -0.032 4.318 4.350 -0.000 0.000 0.264 199 T C 1.758 176.235 174.700 -0.372 0.000 1.042 199 T CA 0.946 63.010 62.100 -0.061 0.000 1.140 199 T CB -0.769 68.079 68.868 -0.035 0.000 0.870 199 T HN 0.047 nan 8.240 nan 0.000 0.445 200 I N 0.867 120.994 120.570 -0.738 0.000 2.252 200 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 200 I C 2.437 178.169 176.117 -0.643 0.000 1.102 200 I CA 0.894 61.492 61.300 -1.170 0.000 1.385 200 I CB -0.377 36.871 38.000 -1.253 0.000 1.064 200 I HN 0.080 nan 8.210 nan 0.000 0.414 201 V N 0.960 120.696 119.914 -0.297 0.000 2.343 201 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 201 V C 2.630 178.728 176.094 0.007 0.000 1.051 201 V CA 1.970 64.226 62.300 -0.074 0.000 1.036 201 V CB -0.843 30.951 31.823 -0.048 0.000 0.654 201 V HN 0.439 nan 8.190 nan 0.000 0.451 202 R N 0.145 120.627 120.500 -0.031 0.000 2.070 202 R HA -0.184 4.155 4.340 -0.000 0.000 0.233 202 R C 2.301 178.670 176.300 0.115 0.000 1.137 202 R CA 1.801 57.924 56.100 0.039 0.000 0.945 202 R CB -0.245 30.070 30.300 0.024 0.000 0.845 202 R HN 0.454 nan 8.270 nan 0.000 0.430 203 E N 0.039 120.292 120.200 0.088 0.000 2.153 203 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 203 E C 1.594 178.479 176.600 0.475 0.000 0.988 203 E CA 0.930 57.470 56.400 0.232 0.000 0.811 203 E CB -0.135 29.734 29.700 0.282 0.000 0.746 203 E HN 0.356 nan 8.360 nan 0.000 0.466 204 F N 0.373 120.487 119.950 0.273 0.000 2.797 204 F HA 0.092 4.618 4.527 -0.001 0.000 0.302 204 F C 1.776 177.770 175.800 0.322 0.000 1.130 204 F CA 0.407 58.641 58.000 0.390 0.000 1.387 204 F CB 0.204 39.373 39.000 0.283 0.000 1.107 204 F HN -0.047 nan 8.300 nan 0.000 0.577 205 Q N -0.453 119.577 119.800 0.385 0.000 2.185 205 Q HA 0.101 4.440 4.340 -0.000 0.000 0.234 205 Q C 2.058 178.175 176.000 0.195 0.000 0.819 205 Q CA -0.017 55.944 55.803 0.264 0.000 0.961 205 Q CB 0.318 29.187 28.738 0.218 0.000 1.140 205 Q HN 0.490 nan 8.270 nan 0.000 0.492 206 R N 0.872 121.493 120.500 0.203 0.000 2.285 206 R HA -0.038 4.302 4.340 -0.000 0.000 0.213 206 R C 1.889 178.247 176.300 0.098 0.000 1.068 206 R CA 0.943 57.129 56.100 0.143 0.000 1.004 206 R CB -0.368 30.018 30.300 0.144 0.000 0.873 206 R HN 0.078 nan 8.270 nan 0.000 0.467 207 M N 0.368 120.023 119.600 0.092 0.000 2.358 207 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 207 M C 1.723 178.050 176.300 0.045 0.000 1.064 207 M CA 1.420 56.742 55.300 0.036 0.000 1.093 207 M CB -0.832 31.758 32.600 -0.017 0.000 1.401 207 M HN 0.192 nan 8.290 nan 0.000 0.440 208 I N 1.616 122.234 120.570 0.080 0.000 2.099 208 I HA -0.204 3.965 4.170 -0.000 0.000 0.239 208 I C 2.836 179.020 176.117 0.112 0.000 1.066 208 I CA 1.720 63.077 61.300 0.094 0.000 1.324 208 I CB -1.180 36.884 38.000 0.106 0.000 1.037 208 I HN 0.434 nan 8.210 nan 0.000 0.401 209 G N -0.008 108.868 108.800 0.126 0.000 2.408 209 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 209 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 209 G C 1.506 176.361 174.900 -0.075 0.000 1.150 209 G CA 0.501 45.685 45.100 0.140 0.000 0.776 209 G HN 0.418 nan 8.290 nan 0.000 0.542 210 E N 0.386 120.541 120.200 -0.075 0.000 2.077 210 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 210 E C 2.417 178.982 176.600 -0.058 0.000 0.989 210 E CA 1.093 57.428 56.400 -0.109 0.000 0.800 210 E CB -0.088 29.578 29.700 -0.056 0.000 0.746 210 E HN 0.549 nan 8.360 nan 0.000 0.452 211 E N 0.117 120.313 120.200 -0.007 0.000 2.047 211 E HA -0.140 4.209 4.350 -0.000 0.000 0.191 211 E C 2.191 178.812 176.600 0.035 0.000 0.987 211 E CA 1.436 57.842 56.400 0.009 0.000 0.799 211 E CB -0.057 29.654 29.700 0.019 0.000 0.752 211 E HN 0.157 nan 8.360 nan 0.000 0.449 212 T N 1.342 115.949 114.554 0.089 0.000 2.665 212 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 212 T C 1.825 176.637 174.700 0.188 0.000 1.035 212 T CA 1.674 63.867 62.100 0.155 0.000 1.151 212 T CB -0.180 68.861 68.868 0.287 0.000 0.862 212 T HN 0.144 nan 8.240 nan 0.000 0.438 213 K N 1.030 121.544 120.400 0.190 0.000 2.032 213 K HA -0.080 4.240 4.320 -0.000 0.000 0.209 213 K C 2.503 179.131 176.600 0.046 0.000 1.048 213 K CA 1.394 57.765 56.287 0.140 0.000 0.927 213 K CB -0.361 32.011 32.500 -0.213 0.000 0.712 213 K HN 0.282 nan 8.250 nan 0.000 0.441 214 A N 0.976 123.796 122.820 -0.001 0.000 1.902 214 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 214 A C 2.030 179.607 177.584 -0.011 0.000 1.181 214 A CA 1.554 53.586 52.037 -0.009 0.000 0.623 214 A CB -0.497 18.494 19.000 -0.016 0.000 0.818 214 A HN 0.512 nan 8.150 nan 0.000 0.443 215 Q N -1.305 118.487 119.800 -0.013 0.000 2.119 215 Q HA -0.088 4.251 4.340 -0.000 0.000 0.201 215 Q C 1.999 177.935 176.000 -0.106 0.000 0.972 215 Q CA 1.352 57.130 55.803 -0.043 0.000 0.847 215 Q CB -0.249 28.469 28.738 -0.033 0.000 0.903 215 Q HN 0.654 nan 8.270 nan 0.000 0.433 216 I N 0.429 120.933 120.570 -0.111 0.000 2.353 216 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 216 I C 1.769 177.826 176.117 -0.100 0.000 1.119 216 I CA 1.113 62.298 61.300 -0.193 0.000 1.417 216 I CB 0.006 37.923 38.000 -0.139 0.000 1.078 216 I HN 0.153 nan 8.210 nan 0.000 0.421 217 L N -0.054 121.150 121.223 -0.032 0.000 2.046 217 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 217 L C 2.230 179.089 176.870 -0.019 0.000 1.077 217 L CA 1.906 56.739 54.840 -0.012 0.000 0.747 217 L CB -0.818 41.244 42.059 0.005 0.000 0.896 217 L HN 0.297 nan 8.230 nan 0.000 0.432 218 D N 0.268 120.653 120.400 -0.025 0.000 2.104 218 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 218 D C 2.088 178.380 176.300 -0.013 0.000 0.994 218 D CA 1.601 55.592 54.000 -0.016 0.000 0.830 218 D CB 0.169 40.961 40.800 -0.014 0.000 0.959 218 D HN 0.153 nan 8.370 nan 0.000 0.452 219 K N -0.756 119.622 120.400 -0.037 0.000 2.262 219 K HA 0.072 4.392 4.320 -0.000 0.000 0.200 219 K C 1.432 178.042 176.600 0.018 0.000 1.049 219 K CA 0.718 57.001 56.287 -0.006 0.000 0.979 219 K CB 0.368 32.856 32.500 -0.021 0.000 0.773 219 K HN 0.107 nan 8.250 nan 0.000 0.474 220 E N -0.818 119.371 120.200 -0.019 0.000 2.541 220 E HA 0.088 4.437 4.350 -0.000 0.000 0.219 220 E C 0.722 177.328 176.600 0.010 0.000 0.922 220 E CA 0.436 56.845 56.400 0.014 0.000 1.095 220 E CB 1.426 31.131 29.700 0.007 0.000 1.112 220 E HN 0.353 nan 8.360 nan 0.000 0.516 221 G N 3.111 111.911 108.800 0.000 0.000 2.179 221 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 221 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 221 G C 0.297 175.202 174.900 0.009 0.000 1.010 221 G CA 1.123 46.227 45.100 0.006 0.000 0.736 221 G HN 0.356 nan 8.290 nan 0.000 0.513 222 R N -1.990 118.514 120.500 0.007 0.000 2.741 222 R HA 0.692 5.032 4.340 -0.000 0.000 0.274 222 R C -0.669 175.643 176.300 0.020 0.000 1.029 222 R CA -1.299 54.810 56.100 0.016 0.000 0.880 222 R CB 0.630 30.938 30.300 0.014 0.000 1.264 222 R HN 0.164 nan 8.270 nan 0.000 0.465 223 L N 0.805 122.050 121.223 0.036 0.000 2.439 223 L HA 0.465 4.805 4.340 -0.000 0.000 0.261 223 L C -1.973 174.888 176.870 -0.015 0.000 1.153 223 L CA -2.181 52.691 54.840 0.055 0.000 0.808 223 L CB 0.680 42.798 42.059 0.098 0.000 1.126 223 L HN 0.454 nan 8.230 nan 0.000 0.460 224 P HA 0.063 nan 4.420 nan 0.000 0.272 224 P C -0.372 176.861 177.300 -0.112 0.000 1.230 224 P CA -0.314 62.717 63.100 -0.115 0.000 0.788 224 P CB 0.626 32.194 31.700 -0.221 0.000 0.949 225 D N -0.218 120.136 120.400 -0.078 0.000 2.234 225 D HA 0.128 4.768 4.640 -0.000 0.000 0.205 225 D C 0.465 176.701 176.300 -0.106 0.000 0.962 225 D CA 1.116 55.074 54.000 -0.071 0.000 0.855 225 D CB 0.295 41.070 40.800 -0.042 0.000 0.951 225 D HN 0.408 nan 8.370 nan 0.000 0.500 226 A N 0.027 122.770 122.820 -0.128 0.000 2.594 226 A HA 0.490 4.810 4.320 -0.000 0.000 0.296 226 A C -1.107 176.376 177.584 -0.167 0.000 1.061 226 A CA -0.757 51.186 52.037 -0.156 0.000 0.689 226 A CB 1.417 20.360 19.000 -0.094 0.000 1.280 226 A HN -0.050 nan 8.150 nan 0.000 0.406 227 V N -0.457 119.337 119.914 -0.199 0.000 2.555 227 V HA 0.910 5.029 4.120 -0.000 0.000 0.302 227 V C -0.644 175.481 176.094 0.050 0.000 1.038 227 V CA -0.673 61.564 62.300 -0.106 0.000 0.887 227 V CB 1.095 32.806 31.823 -0.188 0.000 0.991 227 V HN 0.701 nan 8.190 nan 0.000 0.434 228 I N 3.918 124.551 120.570 0.105 0.000 2.498 228 I HA 0.914 5.083 4.170 -0.000 0.000 0.290 228 I C 0.138 176.332 176.117 0.128 0.000 1.032 228 I CA -0.643 60.741 61.300 0.139 0.000 1.073 228 I CB 1.973 40.043 38.000 0.117 0.000 1.251 228 I HN 1.023 nan 8.210 nan 0.000 0.426 229 A N 4.119 127.004 122.820 0.109 0.000 2.549 229 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 229 A C -0.414 177.141 177.584 -0.047 0.000 1.061 229 A CA -0.723 51.307 52.037 -0.012 0.000 0.690 229 A CB 1.117 20.028 19.000 -0.149 0.000 1.287 229 A HN 0.952 nan 8.150 nan 0.000 0.402 230 C N 0.481 119.746 119.300 -0.058 0.000 2.656 230 C HA 0.759 5.219 4.460 -0.000 0.000 0.391 230 C C 0.135 175.039 174.990 -0.143 0.000 1.300 230 C CA -0.521 58.458 59.018 -0.064 0.000 2.302 230 C CB -0.216 27.498 27.740 -0.043 0.000 2.655 230 C HN 0.712 nan 8.230 nan 0.000 0.656 231 V N 3.497 123.328 119.914 -0.138 0.000 2.447 231 V HA 0.601 4.721 4.120 -0.000 0.000 0.292 231 V C 0.763 176.777 176.094 -0.133 0.000 1.021 231 V CA 0.661 62.848 62.300 -0.189 0.000 0.850 231 V CB 0.809 32.504 31.823 -0.214 0.000 1.005 231 V HN 1.282 nan 8.190 nan 0.000 0.426 232 G N 3.223 111.958 108.800 -0.108 0.000 2.764 232 G HA2 0.285 4.244 3.960 -0.000 0.000 0.218 232 G HA3 0.285 4.244 3.960 -0.000 0.000 0.218 232 G C 1.199 176.123 174.900 0.040 0.000 1.304 232 G CA 0.882 45.962 45.100 -0.033 0.000 0.847 232 G HN 0.821 nan 8.290 nan 0.000 0.610 233 G N -1.085 107.675 108.800 -0.067 0.000 2.709 233 G HA2 0.398 4.358 3.960 -0.000 0.000 0.208 233 G HA3 0.398 4.358 3.960 -0.000 0.000 0.208 233 G C 1.084 175.909 174.900 -0.125 0.000 1.129 233 G CA 0.880 45.856 45.100 -0.206 0.000 0.793 233 G HN 1.688 nan 8.290 nan 0.000 0.524 234 G N 0.044 108.769 108.800 -0.125 0.000 2.192 234 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.193 234 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.193 234 G C 1.487 176.418 174.900 0.052 0.000 0.999 234 G CA 1.040 46.091 45.100 -0.081 0.000 0.659 234 G HN 1.171 nan 8.290 nan 0.000 0.503 235 S N 1.270 116.961 115.700 -0.014 0.000 2.357 235 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 235 S C 2.065 176.666 174.600 0.001 0.000 1.031 235 S CA 1.907 60.130 58.200 0.038 0.000 0.982 235 S CB -0.596 62.659 63.200 0.092 0.000 0.853 235 S HN 1.145 nan 8.310 nan 0.000 0.458 236 N N 2.871 121.455 118.700 -0.193 0.000 2.188 236 N HA 0.047 4.787 4.740 -0.000 0.000 0.184 236 N C 1.756 177.090 175.510 -0.293 0.000 1.018 236 N CA 1.272 54.047 53.050 -0.459 0.000 0.858 236 N CB -0.644 37.172 38.487 -1.118 0.000 0.989 236 N HN 0.505 nan 8.380 nan 0.000 0.426 237 A N 0.546 123.166 122.820 -0.333 0.000 1.873 237 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 237 A C 2.236 179.441 177.584 -0.632 0.000 1.186 237 A CA 1.165 52.846 52.037 -0.592 0.000 0.616 237 A CB -0.827 17.758 19.000 -0.691 0.000 0.823 237 A HN 0.352 nan 8.150 nan 0.000 0.442 238 I N 0.235 120.697 120.570 -0.180 0.000 2.394 238 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 238 I C 2.286 178.407 176.117 0.006 0.000 1.136 238 I CA 1.218 62.462 61.300 -0.092 0.000 1.425 238 I CB -0.511 37.419 38.000 -0.116 0.000 1.079 238 I HN 0.243 nan 8.210 nan 0.000 0.425 239 G N 0.114 108.915 108.800 0.003 0.000 2.418 239 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 239 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 239 G C 1.612 176.579 174.900 0.110 0.000 1.158 239 G CA 1.131 46.277 45.100 0.077 0.000 0.771 239 G HN 0.403 nan 8.290 nan 0.000 0.545 240 M N -0.192 119.456 119.600 0.081 0.000 2.193 240 M HA 0.256 4.735 4.480 -0.000 0.000 0.265 240 M C 1.942 178.539 176.300 0.495 0.000 1.071 240 M CA 0.996 56.435 55.300 0.232 0.000 1.140 240 M CB -0.400 32.296 32.600 0.160 0.000 1.369 240 M HN 0.085 nan 8.290 nan 0.000 0.423 241 F N 0.693 120.772 119.950 0.215 0.000 2.186 241 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 241 F C 2.559 178.493 175.800 0.223 0.000 1.090 241 F CA 0.641 58.784 58.000 0.238 0.000 1.307 241 F CB -2.037 37.058 39.000 0.159 0.000 1.019 241 F HN 0.285 nan 8.300 nan 0.000 0.489 242 A N 0.416 123.442 122.820 0.343 0.000 1.881 242 A HA -0.338 3.982 4.320 -0.000 0.000 0.219 242 A C 2.000 179.655 177.584 0.118 0.000 1.215 242 A CA 2.522 54.680 52.037 0.201 0.000 0.648 242 A CB -1.356 17.730 19.000 0.143 0.000 0.832 242 A HN 0.326 nan 8.150 nan 0.000 0.455 243 D N -2.219 118.184 120.400 0.005 0.000 2.350 243 D HA -0.044 4.595 4.640 -0.000 0.000 0.216 243 D C 1.063 177.194 176.300 -0.282 0.000 0.968 243 D CA 0.791 54.679 54.000 -0.187 0.000 0.894 243 D CB -0.166 40.420 40.800 -0.356 0.000 0.909 243 D HN 0.455 nan 8.370 nan 0.000 0.520 244 F N -0.580 119.417 119.950 0.077 0.000 2.749 244 F HA 0.299 4.826 4.527 -0.000 0.000 0.300 244 F C 1.808 177.620 175.800 0.019 0.000 1.103 244 F CA -0.212 57.811 58.000 0.038 0.000 1.342 244 F CB -0.077 38.937 39.000 0.023 0.000 1.098 244 F HN -0.040 nan 8.300 nan 0.000 0.586 245 I N 0.503 121.185 120.570 0.187 0.000 2.194 245 I HA -0.385 3.784 4.170 -0.000 0.000 0.246 245 I C 1.521 177.695 176.117 0.095 0.000 1.093 245 I CA 1.824 63.199 61.300 0.125 0.000 1.355 245 I CB -0.477 37.606 38.000 0.138 0.000 1.046 245 I HN 0.214 nan 8.210 nan 0.000 0.413 246 N N 0.076 118.828 118.700 0.087 0.000 2.515 246 N HA -0.060 4.680 4.740 -0.000 0.000 0.185 246 N C -0.300 175.249 175.510 0.066 0.000 1.109 246 N CA 0.115 53.206 53.050 0.068 0.000 0.903 246 N CB 0.132 38.652 38.487 0.055 0.000 0.969 246 N HN 0.281 nan 8.380 nan 0.000 0.450 247 D N 0.905 121.362 120.400 0.094 0.000 2.494 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.217 247 D C 1.287 177.627 176.300 0.066 0.000 1.153 247 D CA 0.154 54.213 54.000 0.098 0.000 0.954 247 D CB 0.957 41.864 40.800 0.177 0.000 1.034 247 D HN 0.272 nan 8.370 nan 0.000 0.518 248 T N -1.636 112.942 114.554 0.039 0.000 2.869 248 T HA -0.238 4.112 4.350 -0.000 0.000 0.270 248 T C 1.869 176.567 174.700 -0.002 0.000 1.082 248 T CA 1.485 63.594 62.100 0.015 0.000 1.123 248 T CB -0.077 68.800 68.868 0.013 0.000 0.856 248 T HN 0.246 nan 8.240 nan 0.000 0.499 249 S N 0.280 115.983 115.700 0.005 0.000 2.522 249 S HA 0.165 4.635 4.470 -0.000 0.000 0.227 249 S C 0.666 175.245 174.600 -0.035 0.000 0.986 249 S CA -0.336 57.857 58.200 -0.011 0.000 0.929 249 S CB -0.480 62.721 63.200 0.000 0.000 0.769 249 S HN 0.387 nan 8.310 nan 0.000 0.529 250 V N 2.746 122.638 119.914 -0.038 0.000 2.389 250 V HA 0.577 4.697 4.120 -0.000 0.000 0.264 250 V C 1.124 177.125 176.094 -0.155 0.000 1.049 250 V CA -0.446 61.790 62.300 -0.107 0.000 0.932 250 V CB 0.301 32.053 31.823 -0.119 0.000 1.011 250 V HN 0.453 nan 8.190 nan 0.000 0.475 251 G N 5.256 113.954 108.800 -0.170 0.000 2.491 251 G HA2 0.480 4.439 3.960 -0.000 0.000 0.242 251 G HA3 0.480 4.439 3.960 -0.000 0.000 0.242 251 G C -0.592 174.116 174.900 -0.321 0.000 1.266 251 G CA -0.440 44.539 45.100 -0.201 0.000 0.844 251 G HN 0.640 nan 8.290 nan 0.000 0.571 252 L N 2.301 123.254 121.223 -0.450 0.000 2.343 252 L HA 0.460 4.800 4.340 -0.000 0.000 0.278 252 L C -0.398 176.067 176.870 -0.676 0.000 0.996 252 L CA -0.461 53.856 54.840 -0.873 0.000 0.831 252 L CB 1.642 42.904 42.059 -1.329 0.000 1.232 252 L HN 0.321 nan 8.230 nan 0.000 0.413 253 I N 2.624 122.973 120.570 -0.367 0.000 2.410 253 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 253 I C 0.509 176.627 176.117 0.002 0.000 1.009 253 I CA -0.394 60.769 61.300 -0.228 0.000 1.111 253 I CB 1.953 39.879 38.000 -0.123 0.000 1.262 253 I HN 0.610 nan 8.210 nan 0.000 0.443 254 G N 5.512 114.179 108.800 -0.222 0.000 2.356 254 G HA2 0.583 4.542 3.960 -0.000 0.000 0.322 254 G HA3 0.583 4.542 3.960 -0.000 0.000 0.322 254 G C -0.776 174.123 174.900 -0.002 0.000 1.125 254 G CA -0.336 44.761 45.100 -0.005 0.000 0.885 254 G HN 0.331 nan 8.290 nan 0.000 0.467 255 V N 2.806 122.726 119.914 0.009 0.000 2.350 255 V HA 0.303 4.423 4.120 -0.000 0.000 0.285 255 V C 0.021 176.120 176.094 0.009 0.000 1.014 255 V CA -0.730 61.571 62.300 0.002 0.000 0.831 255 V CB 1.074 32.914 31.823 0.029 0.000 1.000 255 V HN 0.795 nan 8.190 nan 0.000 0.433 256 E N 6.387 126.603 120.200 0.026 0.000 2.283 256 E HA 0.372 4.721 4.350 -0.000 0.000 0.271 256 E C -2.480 174.114 176.600 -0.010 0.000 1.031 256 E CA -1.995 54.400 56.400 -0.009 0.000 0.868 256 E CB 1.513 31.227 29.700 0.023 0.000 1.094 256 E HN 0.427 nan 8.360 nan 0.000 0.401 257 P HA 0.020 nan 4.420 nan 0.000 0.276 257 P C 0.013 177.356 177.300 0.071 0.000 1.235 257 P CA 0.018 63.065 63.100 -0.088 0.000 0.772 257 P CB 1.066 32.605 31.700 -0.268 0.000 0.871 258 G N 2.318 111.201 108.800 0.139 0.000 3.042 258 G HA2 0.275 4.234 3.960 -0.000 0.000 0.212 258 G HA3 0.275 4.234 3.960 -0.000 0.000 0.212 258 G C 0.962 175.964 174.900 0.169 0.000 1.166 258 G CA 0.494 45.664 45.100 0.116 0.000 0.767 258 G HN 0.802 nan 8.290 nan 0.000 0.546 259 G N 0.830 109.718 108.800 0.146 0.000 2.651 259 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.315 259 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.315 259 G C 0.891 175.885 174.900 0.158 0.000 1.258 259 G CA 0.566 45.758 45.100 0.153 0.000 1.002 259 G HN 0.391 nan 8.290 nan 0.000 0.551 260 H N 2.547 121.810 119.070 0.323 0.000 2.547 260 H HA 0.390 4.946 4.556 -0.000 0.000 0.266 260 H C 1.520 176.909 175.328 0.101 0.000 0.988 260 H CA 1.535 57.674 56.048 0.152 0.000 1.147 260 H CB -0.216 29.568 29.762 0.037 0.000 1.365 260 H HN 1.776 nan 8.280 nan 0.000 0.589 261 G N 0.216 109.138 108.800 0.203 0.000 2.653 261 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.656 261 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.656 261 G C 0.438 175.389 174.900 0.085 0.000 1.419 261 G CA -0.544 44.623 45.100 0.111 0.000 0.862 261 G HN -0.014 nan 8.290 nan 0.000 0.639 262 I N 1.549 122.088 120.570 -0.053 0.000 2.194 262 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 262 I C 2.880 178.967 176.117 -0.049 0.000 1.093 262 I CA 2.389 63.559 61.300 -0.216 0.000 1.355 262 I CB -0.825 36.823 38.000 -0.588 0.000 1.046 262 I HN 0.867 nan 8.210 nan 0.000 0.413 263 E N 1.173 121.350 120.200 -0.039 0.000 2.265 263 E HA -0.211 4.138 4.350 -0.000 0.000 0.196 263 E C 1.757 178.379 176.600 0.038 0.000 0.996 263 E CA 1.797 58.195 56.400 -0.003 0.000 0.832 263 E CB -1.104 28.592 29.700 -0.006 0.000 0.756 263 E HN 0.607 nan 8.360 nan 0.000 0.491 264 T N -3.386 111.209 114.554 0.068 0.000 3.067 264 T HA 0.275 4.625 4.350 -0.000 0.000 0.261 264 T C 1.668 176.412 174.700 0.074 0.000 1.110 264 T CA 1.115 63.254 62.100 0.065 0.000 1.113 264 T CB -0.199 68.721 68.868 0.086 0.000 0.917 264 T HN 0.400 nan 8.240 nan 0.000 0.499 265 G N 1.420 110.301 108.800 0.136 0.000 2.234 265 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 265 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 265 G C -0.016 174.868 174.900 -0.027 0.000 0.987 265 G CA 0.174 45.327 45.100 0.089 0.000 0.625 265 G HN 0.646 nan 8.290 nan 0.000 0.532 266 E N 1.322 121.563 120.200 0.069 0.000 1.924 266 E HA 0.498 4.848 4.350 -0.000 0.000 0.261 266 E C 0.360 177.100 176.600 0.234 0.000 1.088 266 E CA -0.002 56.437 56.400 0.065 0.000 0.909 266 E CB 0.061 29.790 29.700 0.048 0.000 1.112 266 E HN 0.885 nan 8.360 nan 0.000 0.425 267 H N -1.458 117.711 119.070 0.166 0.000 2.928 267 H HA 0.656 5.211 4.556 -0.000 0.000 0.285 267 H C 0.055 175.417 175.328 0.056 0.000 1.438 267 H CA -1.279 54.840 56.048 0.119 0.000 1.176 267 H CB 1.044 30.844 29.762 0.064 0.000 1.864 267 H HN 0.169 nan 8.280 nan 0.000 0.567 268 G N -1.058 107.891 108.800 0.248 0.000 4.885 268 G HA2 0.527 4.487 3.960 -0.000 0.000 0.263 268 G HA3 0.527 4.487 3.960 -0.000 0.000 0.263 268 G C -0.553 174.455 174.900 0.181 0.000 1.168 268 G CA -0.001 45.169 45.100 0.117 0.000 0.906 268 G HN 0.840 nan 8.290 nan 0.000 0.575 269 A N 1.758 124.825 122.820 0.412 0.000 3.150 269 A HA 0.660 4.979 4.320 -0.000 0.000 0.328 269 A C -0.953 176.745 177.584 0.189 0.000 1.104 269 A CA -1.241 50.917 52.037 0.202 0.000 0.937 269 A CB 0.911 19.990 19.000 0.132 0.000 1.073 269 A HN 0.179 nan 8.150 nan 0.000 0.497 270 P HA -0.167 nan 4.420 nan 0.000 0.219 270 P C 1.638 178.928 177.300 -0.016 0.000 1.150 270 P CA 0.509 63.653 63.100 0.072 0.000 0.814 270 P CB 0.257 31.972 31.700 0.025 0.000 0.787 271 L N -0.556 120.613 121.223 -0.088 0.000 2.012 271 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 271 L C 2.161 178.910 176.870 -0.201 0.000 1.073 271 L CA 1.879 56.601 54.840 -0.197 0.000 0.748 271 L CB -0.252 41.596 42.059 -0.353 0.000 0.891 271 L HN -0.143 nan 8.230 nan 0.000 0.431 272 K N -1.690 118.570 120.400 -0.234 0.000 2.354 272 K HA 0.135 4.455 4.320 -0.000 0.000 0.194 272 K C 0.528 176.719 176.600 -0.681 0.000 1.045 272 K CA 0.505 56.531 56.287 -0.435 0.000 1.026 272 K CB 0.314 32.507 32.500 -0.512 0.000 0.866 272 K HN 0.464 nan 8.250 nan 0.000 0.530 273 H N -0.791 118.270 119.070 -0.015 0.000 2.665 273 H HA 0.316 4.872 4.556 -0.000 0.000 0.248 273 H C 0.637 176.024 175.328 0.098 0.000 1.175 273 H CA -0.073 55.982 56.048 0.012 0.000 0.952 273 H CB 0.875 30.568 29.762 -0.114 0.000 1.883 273 H HN 0.090 nan 8.280 nan 0.000 0.623 274 G N 0.321 109.190 108.800 0.115 0.000 3.039 274 G HA2 0.563 4.523 3.960 -0.000 0.000 0.159 274 G HA3 0.563 4.523 3.960 -0.000 0.000 0.159 274 G C -0.702 174.238 174.900 0.068 0.000 1.284 274 G CA -0.698 44.462 45.100 0.101 0.000 0.996 274 G HN 0.166 nan 8.290 nan 0.000 0.592 275 R N -1.191 119.343 120.500 0.056 0.000 2.566 275 R HA 0.462 4.802 4.340 -0.000 0.000 0.271 275 R C -1.154 175.190 176.300 0.073 0.000 1.071 275 R CA -0.566 55.571 56.100 0.061 0.000 0.915 275 R CB 2.128 32.458 30.300 0.050 0.000 1.228 275 R HN 0.380 nan 8.270 nan 0.000 0.449 276 V N 3.269 123.247 119.914 0.106 0.000 2.673 276 V HA 0.401 4.520 4.120 -0.000 0.000 0.303 276 V C 0.951 177.100 176.094 0.093 0.000 1.046 276 V CA 1.018 63.404 62.300 0.144 0.000 1.126 276 V CB 0.829 32.777 31.823 0.208 0.000 0.934 276 V HN 0.945 nan 8.190 nan 0.000 0.487 277 G N 4.019 112.873 108.800 0.090 0.000 2.788 277 G HA2 0.744 4.704 3.960 -0.000 0.000 0.293 277 G HA3 0.744 4.704 3.960 -0.000 0.000 0.293 277 G C -1.456 173.461 174.900 0.029 0.000 1.392 277 G CA -0.822 44.307 45.100 0.049 0.000 0.810 277 G HN 0.550 nan 8.290 nan 0.000 0.508 278 I N 0.762 121.326 120.570 -0.010 0.000 2.439 278 I HA 0.516 4.686 4.170 -0.000 0.000 0.285 278 I C -1.347 174.828 176.117 0.097 0.000 1.021 278 I CA -0.634 60.607 61.300 -0.098 0.000 1.091 278 I CB 1.817 39.605 38.000 -0.353 0.000 1.242 278 I HN 0.563 nan 8.210 nan 0.000 0.439 279 Y N 6.975 127.284 120.300 0.016 0.000 2.620 279 Y HA 0.310 4.860 4.550 -0.000 0.000 0.331 279 Y C -0.306 175.741 175.900 0.245 0.000 1.173 279 Y CA -1.531 56.627 58.100 0.097 0.000 1.076 279 Y CB 0.988 39.478 38.460 0.050 0.000 1.336 279 Y HN 0.463 nan 8.280 nan 0.000 0.459 280 F N 3.896 123.177 119.950 -1.114 0.000 3.091 280 F HA -0.110 4.417 4.527 -0.000 0.000 0.288 280 F C 1.040 176.725 175.800 -0.192 0.000 0.907 280 F CA 2.196 59.742 58.000 -0.757 0.000 1.028 280 F CB -0.980 37.570 39.000 -0.749 0.000 1.022 280 F HN 1.603 nan 8.300 nan 0.000 0.665 281 G N 0.872 109.609 108.800 -0.106 0.000 2.155 281 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.257 281 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.257 281 G C 0.255 175.236 174.900 0.134 0.000 0.983 281 G CA 0.751 45.848 45.100 -0.005 0.000 0.676 281 G HN 1.515 nan 8.290 nan 0.000 0.528 282 M N -2.310 117.382 119.600 0.154 0.000 2.569 282 M HA 0.759 5.239 4.480 -0.000 0.000 0.279 282 M C -0.840 175.550 176.300 0.150 0.000 1.253 282 M CA -1.227 54.214 55.300 0.234 0.000 0.867 282 M CB 1.822 34.523 32.600 0.168 0.000 1.727 282 M HN -0.003 nan 8.290 nan 0.000 0.467 283 K N 1.700 122.227 120.400 0.210 0.000 2.263 283 K HA 0.833 5.153 4.320 -0.000 0.000 0.272 283 K C -1.559 175.244 176.600 0.338 0.000 1.033 283 K CA -0.129 56.253 56.287 0.158 0.000 0.884 283 K CB 1.173 33.802 32.500 0.215 0.000 1.107 283 K HN 0.884 nan 8.250 nan 0.000 0.460 284 A N 4.858 127.848 122.820 0.283 0.000 2.566 284 A HA 0.488 4.808 4.320 -0.000 0.000 0.290 284 A C -2.979 174.707 177.584 0.171 0.000 1.071 284 A CA -1.366 50.839 52.037 0.280 0.000 0.658 284 A CB 1.213 20.327 19.000 0.190 0.000 1.285 284 A HN 0.530 nan 8.150 nan 0.000 0.427 285 P HA 0.316 nan 4.420 nan 0.000 0.264 285 P C -0.671 176.652 177.300 0.039 0.000 1.193 285 P CA 0.632 63.754 63.100 0.037 0.000 0.763 285 P CB 0.237 31.901 31.700 -0.059 0.000 0.810 286 M N 2.834 122.457 119.600 0.039 0.000 2.644 286 M HA 0.443 4.923 4.480 -0.000 0.000 0.304 286 M C -0.249 176.046 176.300 -0.009 0.000 1.215 286 M CA -0.918 54.388 55.300 0.011 0.000 0.871 286 M CB 1.707 34.319 32.600 0.020 0.000 1.740 286 M HN 0.177 nan 8.290 nan 0.000 0.464 287 M N 3.092 122.661 119.600 -0.052 0.000 2.108 287 M HA 0.304 4.784 4.480 -0.000 0.000 0.347 287 M C -0.293 175.959 176.300 -0.080 0.000 1.326 287 M CA 0.237 55.502 55.300 -0.059 0.000 1.126 287 M CB -0.258 32.282 32.600 -0.101 0.000 1.606 287 M HN 0.617 nan 8.290 nan 0.000 0.462 288 Q N 1.473 121.242 119.800 -0.052 0.000 2.482 288 Q HA 0.632 4.972 4.340 -0.000 0.000 0.286 288 Q C -0.602 175.374 176.000 -0.041 0.000 1.007 288 Q CA -1.027 54.738 55.803 -0.062 0.000 0.801 288 Q CB 1.118 29.824 28.738 -0.054 0.000 1.455 288 Q HN 0.594 nan 8.270 nan 0.000 0.398 289 T N -1.647 112.878 114.554 -0.048 0.000 2.748 289 T HA 0.412 4.762 4.350 -0.000 0.000 0.304 289 T C 1.226 175.915 174.700 -0.018 0.000 1.041 289 T CA 0.028 62.109 62.100 -0.033 0.000 1.033 289 T CB 0.795 69.640 68.868 -0.037 0.000 0.995 289 T HN 0.811 nan 8.240 nan 0.000 0.536 290 A N 0.079 122.893 122.820 -0.010 0.000 2.070 290 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 290 A C 1.916 179.497 177.584 -0.005 0.000 1.159 290 A CA 1.392 53.428 52.037 -0.002 0.000 0.656 290 A CB -0.864 18.136 19.000 0.001 0.000 0.800 290 A HN 0.867 nan 8.150 nan 0.000 0.453 291 D N -1.712 118.681 120.400 -0.012 0.000 2.323 291 D HA 0.235 4.875 4.640 -0.000 0.000 0.209 291 D C 1.397 177.687 176.300 -0.017 0.000 0.973 291 D CA 1.329 55.321 54.000 -0.013 0.000 0.874 291 D CB 0.174 40.963 40.800 -0.018 0.000 0.930 291 D HN 0.546 nan 8.370 nan 0.000 0.521 292 G N 0.089 108.875 108.800 -0.023 0.000 2.144 292 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.218 292 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.218 292 G C 0.055 174.924 174.900 -0.051 0.000 0.988 292 G CA -0.365 44.718 45.100 -0.028 0.000 0.659 292 G HN 0.155 nan 8.290 nan 0.000 0.522 293 Q N 0.400 120.163 119.800 -0.062 0.000 2.261 293 Q HA 0.480 4.820 4.340 -0.000 0.000 0.252 293 Q C 0.788 176.708 176.000 -0.133 0.000 0.915 293 Q CA -0.461 55.286 55.803 -0.093 0.000 0.915 293 Q CB 1.344 30.036 28.738 -0.077 0.000 1.204 293 Q HN 0.351 nan 8.270 nan 0.000 0.421 294 I N 2.120 122.561 120.570 -0.216 0.000 2.496 294 I HA 0.118 4.288 4.170 -0.000 0.000 0.285 294 I C 0.874 176.854 176.117 -0.228 0.000 1.080 294 I CA 0.223 61.352 61.300 -0.286 0.000 1.404 294 I CB 0.114 37.767 38.000 -0.579 0.000 1.403 294 I HN 0.498 nan 8.210 nan 0.000 0.539 295 E N 4.428 124.518 120.200 -0.183 0.000 2.281 295 E HA 0.455 4.805 4.350 -0.000 0.000 0.257 295 E C -0.664 175.846 176.600 -0.149 0.000 0.971 295 E CA -0.838 55.476 56.400 -0.144 0.000 0.839 295 E CB 1.381 31.014 29.700 -0.111 0.000 1.238 295 E HN 0.480 nan 8.360 nan 0.000 0.412 296 E N 0.213 120.346 120.200 -0.112 0.000 2.280 296 E HA 0.322 4.672 4.350 -0.000 0.000 0.264 296 E C -0.890 175.660 176.600 -0.084 0.000 1.064 296 E CA -0.418 55.924 56.400 -0.096 0.000 0.900 296 E CB 1.391 31.058 29.700 -0.054 0.000 1.123 296 E HN 0.125 nan 8.360 nan 0.000 0.418 297 S N 0.868 116.521 115.700 -0.078 0.000 2.508 297 S HA 0.249 4.719 4.470 -0.000 0.000 0.284 297 S C -1.314 173.265 174.600 -0.036 0.000 1.192 297 S CA -0.523 57.637 58.200 -0.066 0.000 1.070 297 S CB 0.334 63.492 63.200 -0.069 0.000 1.004 297 S HN 0.389 nan 8.310 nan 0.000 0.493 298 Y N 2.329 122.577 120.300 -0.087 0.000 2.409 298 Y HA 0.690 5.240 4.550 -0.000 0.000 0.339 298 Y C -0.188 175.667 175.900 -0.075 0.000 1.033 298 Y CA -0.408 57.645 58.100 -0.079 0.000 1.094 298 Y CB 1.394 39.801 38.460 -0.088 0.000 1.210 298 Y HN 0.597 nan 8.280 nan 0.000 0.456 299 S N 5.739 120.434 115.700 -1.675 0.000 2.558 299 S HA 0.252 4.722 4.470 -0.000 0.000 0.277 299 S C 0.103 174.136 174.600 -0.946 0.000 1.143 299 S CA -0.661 56.836 58.200 -1.172 0.000 0.865 299 S CB 0.759 63.674 63.200 -0.476 0.000 1.102 299 S HN 0.989 nan 8.310 nan 0.000 0.454 300 I N 3.003 123.296 120.570 -0.461 0.000 2.567 300 I HA -0.005 4.165 4.170 -0.000 0.000 0.257 300 I C 0.773 176.836 176.117 -0.090 0.000 1.184 300 I CA 1.336 62.556 61.300 -0.133 0.000 1.451 300 I CB -0.161 37.838 38.000 -0.003 0.000 1.089 300 I HN 0.686 nan 8.210 nan 0.000 0.441 301 S N 0.244 115.891 115.700 -0.087 0.000 2.457 301 S HA 0.517 4.987 4.470 -0.000 0.000 0.289 301 S C 1.016 175.562 174.600 -0.091 0.000 1.163 301 S CA -0.202 57.975 58.200 -0.039 0.000 1.078 301 S CB 1.781 64.998 63.200 0.027 0.000 0.987 301 S HN 0.289 nan 8.310 nan 0.000 0.482 302 A N 3.974 126.765 122.820 -0.048 0.000 1.972 302 A HA 0.131 4.451 4.320 -0.000 0.000 0.219 302 A C 2.047 179.611 177.584 -0.034 0.000 1.169 302 A CA 1.498 53.510 52.037 -0.041 0.000 0.635 302 A CB -1.375 17.616 19.000 -0.014 0.000 0.810 302 A HN 1.151 nan 8.150 nan 0.000 0.446 303 G N -0.915 107.872 108.800 -0.022 0.000 2.650 303 G HA2 0.165 4.125 3.960 -0.000 0.000 0.214 303 G HA3 0.165 4.125 3.960 -0.000 0.000 0.214 303 G C 0.886 175.768 174.900 -0.030 0.000 1.136 303 G CA 0.328 45.423 45.100 -0.008 0.000 0.789 303 G HN 0.436 nan 8.290 nan 0.000 0.536 304 L N 1.778 122.953 121.223 -0.081 0.000 3.036 304 L HA 0.215 4.555 4.340 -0.000 0.000 0.237 304 L C 0.900 177.725 176.870 -0.075 0.000 1.319 304 L CA -0.234 54.544 54.840 -0.103 0.000 1.112 304 L CB 0.430 42.354 42.059 -0.226 0.000 1.480 304 L HN 0.168 nan 8.230 nan 0.000 0.506 305 D N -0.607 119.776 120.400 -0.028 0.000 2.350 305 D HA -0.120 4.520 4.640 -0.000 0.000 0.213 305 D C 0.725 177.041 176.300 0.027 0.000 1.031 305 D CA -0.342 53.644 54.000 -0.023 0.000 0.861 305 D CB 0.056 40.841 40.800 -0.024 0.000 0.926 305 D HN 0.111 nan 8.370 nan 0.000 0.520 306 F N 3.857 123.759 119.950 -0.080 0.000 2.557 306 F HA 0.130 4.657 4.527 -0.001 0.000 0.384 306 F C -1.387 174.384 175.800 -0.047 0.000 1.057 306 F CA -2.275 55.681 58.000 -0.073 0.000 1.169 306 F CB 0.842 39.799 39.000 -0.073 0.000 1.070 306 F HN -0.177 nan 8.300 nan 0.000 0.554 307 P HA -0.051 nan 4.420 nan 0.000 0.244 307 P C 0.054 177.145 177.300 -0.348 0.000 1.211 307 P CA 0.614 63.501 63.100 -0.355 0.000 0.760 307 P CB 0.391 31.905 31.700 -0.310 0.000 0.961 308 S N -1.576 113.810 115.700 -0.524 0.000 3.331 308 S HA 0.668 5.137 4.470 -0.000 0.000 0.316 308 S C -1.270 173.443 174.600 0.188 0.000 1.104 308 S CA -0.581 57.531 58.200 -0.148 0.000 0.977 308 S CB 1.319 64.460 63.200 -0.098 0.000 1.370 308 S HN -0.109 nan 8.310 nan 0.000 0.731 309 V N 0.271 120.361 119.914 0.294 0.000 3.167 309 V HA 0.674 4.794 4.120 -0.000 0.000 0.293 309 V C 0.051 176.255 176.094 0.183 0.000 1.379 309 V CA 0.015 62.444 62.300 0.215 0.000 1.019 309 V CB 1.265 33.084 31.823 -0.006 0.000 1.115 309 V HN 1.188 nan 8.190 nan 0.000 0.442 310 G N 5.030 113.910 108.800 0.133 0.000 2.391 310 G HA2 0.304 4.264 3.960 -0.000 0.000 0.234 310 G HA3 0.304 4.264 3.960 -0.000 0.000 0.234 310 G C -1.179 173.714 174.900 -0.012 0.000 1.284 310 G CA 0.023 45.166 45.100 0.072 0.000 0.873 310 G HN 0.707 nan 8.290 nan 0.000 0.549 311 P HA -0.178 nan 4.420 nan 0.000 0.220 311 P C 1.384 178.583 177.300 -0.167 0.000 1.148 311 P CA 1.122 64.236 63.100 0.022 0.000 0.803 311 P CB 0.257 32.125 31.700 0.279 0.000 0.782 312 Q N -1.091 118.333 119.800 -0.626 0.000 2.167 312 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 312 Q C 2.271 178.091 176.000 -0.300 0.000 0.970 312 Q CA 1.109 56.426 55.803 -0.809 0.000 0.855 312 Q CB -0.283 27.703 28.738 -1.253 0.000 0.911 312 Q HN 0.354 nan 8.270 nan 0.000 0.438 313 H N -0.618 118.355 119.070 -0.162 0.000 2.363 313 H HA -0.016 4.539 4.556 -0.000 0.000 0.301 313 H C 1.970 177.119 175.328 -0.298 0.000 1.074 313 H CA 1.343 57.324 56.048 -0.111 0.000 1.354 313 H CB -0.165 29.464 29.762 -0.222 0.000 1.397 313 H HN 0.426 nan 8.280 nan 0.000 0.516 314 A N 0.843 123.463 122.820 -0.333 0.000 1.940 314 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 314 A C 2.297 179.638 177.584 -0.404 0.000 1.176 314 A CA 1.660 53.286 52.037 -0.685 0.000 0.631 314 A CB -0.943 17.201 19.000 -1.426 0.000 0.814 314 A HN 0.480 nan 8.150 nan 0.000 0.446 315 Y N 0.361 120.583 120.300 -0.129 0.000 2.184 315 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 315 Y C 1.909 177.925 175.900 0.193 0.000 1.129 315 Y CA 1.641 59.906 58.100 0.275 0.000 1.144 315 Y CB -0.378 38.331 38.460 0.415 0.000 0.995 315 Y HN 0.193 nan 8.280 nan 0.000 0.513 316 L N 0.412 121.626 121.223 -0.016 0.000 2.131 316 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 316 L C 2.271 179.162 176.870 0.035 0.000 1.092 316 L CA 1.697 56.514 54.840 -0.037 0.000 0.759 316 L CB -0.697 41.465 42.059 0.171 0.000 0.903 316 L HN 0.302 nan 8.230 nan 0.000 0.435 317 N N 0.005 118.785 118.700 0.134 0.000 2.106 317 N HA -0.193 4.547 4.740 -0.000 0.000 0.188 317 N C 2.052 177.589 175.510 0.045 0.000 1.029 317 N CA 1.690 54.840 53.050 0.168 0.000 0.848 317 N CB -0.097 38.422 38.487 0.053 0.000 1.007 317 N HN 0.314 nan 8.380 nan 0.000 0.423 318 S N 0.527 116.241 115.700 0.023 0.000 2.383 318 S HA -0.166 4.303 4.470 -0.000 0.000 0.229 318 S C 1.979 176.574 174.600 -0.008 0.000 1.030 318 S CA 1.301 59.541 58.200 0.067 0.000 1.002 318 S CB -0.978 62.365 63.200 0.239 0.000 0.829 318 S HN 0.597 nan 8.310 nan 0.000 0.467 319 I N -2.353 118.142 120.570 -0.126 0.000 3.793 319 I HA 0.512 4.682 4.170 -0.000 0.000 0.315 319 I C 1.482 177.560 176.117 -0.066 0.000 1.275 319 I CA 0.253 61.482 61.300 -0.118 0.000 1.214 319 I CB -0.698 37.160 38.000 -0.236 0.000 1.018 319 I HN 0.405 nan 8.210 nan 0.000 0.439 320 G N 2.464 111.238 108.800 -0.043 0.000 2.148 320 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.254 320 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.254 320 G C 0.967 175.841 174.900 -0.043 0.000 0.981 320 G CA 0.628 45.713 45.100 -0.025 0.000 0.670 320 G HN 0.511 nan 8.290 nan 0.000 0.528 321 R N 0.672 121.138 120.500 -0.057 0.000 2.093 321 R HA 0.538 4.878 4.340 -0.000 0.000 0.224 321 R C 1.398 177.633 176.300 -0.109 0.000 1.101 321 R CA 2.223 58.284 56.100 -0.066 0.000 0.979 321 R CB -0.277 29.993 30.300 -0.049 0.000 0.877 321 R HN 1.150 nan 8.270 nan 0.000 0.441 322 A N -0.070 122.700 122.820 -0.083 0.000 2.380 322 A HA 0.573 4.893 4.320 -0.000 0.000 0.315 322 A C -1.492 175.968 177.584 -0.206 0.000 1.101 322 A CA -0.862 51.042 52.037 -0.222 0.000 0.771 322 A CB 1.152 20.047 19.000 -0.174 0.000 1.287 322 A HN 0.276 nan 8.150 nan 0.000 0.436 323 D N 0.349 120.505 120.400 -0.407 0.000 2.362 323 D HA 0.522 5.162 4.640 -0.000 0.000 0.247 323 D C -1.540 174.436 176.300 -0.540 0.000 1.050 323 D CA 0.419 54.251 54.000 -0.281 0.000 0.839 323 D CB 1.512 42.207 40.800 -0.176 0.000 1.283 323 D HN 0.417 nan 8.370 nan 0.000 0.477 324 Y N 0.069 120.336 120.300 -0.055 0.000 2.409 324 Y HA 0.451 5.001 4.550 -0.000 0.000 0.343 324 Y C 0.537 176.377 175.900 -0.099 0.000 0.973 324 Y CA -0.862 57.197 58.100 -0.069 0.000 1.064 324 Y CB 1.889 40.314 38.460 -0.059 0.000 1.207 324 Y HN 0.147 nan 8.280 nan 0.000 0.452 325 V N -1.078 118.819 119.914 -0.028 0.000 3.156 325 V HA 0.955 5.075 4.120 -0.000 0.000 0.310 325 V C -0.577 175.515 176.094 -0.003 0.000 1.234 325 V CA -1.030 61.231 62.300 -0.064 0.000 1.065 325 V CB 1.670 33.323 31.823 -0.283 0.000 1.088 325 V HN 0.753 nan 8.190 nan 0.000 0.451 326 S N 0.422 116.145 115.700 0.039 0.000 2.599 326 S HA 0.877 5.346 4.470 -0.000 0.000 0.287 326 S C -1.238 173.429 174.600 0.112 0.000 1.105 326 S CA -0.732 57.515 58.200 0.079 0.000 0.899 326 S CB 2.032 65.284 63.200 0.087 0.000 1.100 326 S HN 0.893 nan 8.310 nan 0.000 0.482 327 I N 2.563 123.233 120.570 0.166 0.000 2.569 327 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 327 I C 0.665 176.882 176.117 0.167 0.000 1.088 327 I CA -0.171 61.228 61.300 0.165 0.000 1.047 327 I CB 2.095 40.201 38.000 0.177 0.000 1.237 327 I HN 1.077 nan 8.210 nan 0.000 0.421 328 T N 0.692 115.297 114.554 0.085 0.000 2.788 328 T HA 0.180 4.529 4.350 -0.000 0.000 0.287 328 T C 0.895 175.606 174.700 0.017 0.000 1.007 328 T CA -0.396 61.753 62.100 0.083 0.000 1.005 328 T CB 1.186 70.101 68.868 0.078 0.000 1.012 328 T HN 0.446 nan 8.240 nan 0.000 0.530 329 D N 0.551 120.989 120.400 0.063 0.000 2.116 329 D HA -0.102 4.537 4.640 -0.000 0.000 0.193 329 D C 1.703 177.996 176.300 -0.013 0.000 0.998 329 D CA 1.384 55.400 54.000 0.026 0.000 0.836 329 D CB -0.344 40.512 40.800 0.094 0.000 0.951 329 D HN 0.613 nan 8.370 nan 0.000 0.449 330 D N 0.377 120.795 120.400 0.030 0.000 2.144 330 D HA -0.094 4.545 4.640 -0.000 0.000 0.200 330 D C 1.952 178.249 176.300 -0.006 0.000 0.978 330 D CA 0.665 54.677 54.000 0.020 0.000 0.833 330 D CB -0.174 40.651 40.800 0.042 0.000 0.961 330 D HN 0.396 nan 8.370 nan 0.000 0.470 331 E N 0.457 120.644 120.200 -0.021 0.000 2.072 331 E HA -0.070 4.279 4.350 -0.000 0.000 0.191 331 E C 2.085 178.641 176.600 -0.073 0.000 0.985 331 E CA 0.886 57.269 56.400 -0.028 0.000 0.801 331 E CB -0.002 29.691 29.700 -0.012 0.000 0.750 331 E HN 0.180 nan 8.360 nan 0.000 0.452 332 A N 1.153 123.856 122.820 -0.195 0.000 1.898 332 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 332 A C 2.181 179.723 177.584 -0.070 0.000 1.181 332 A CA 0.964 52.831 52.037 -0.282 0.000 0.620 332 A CB -0.602 17.926 19.000 -0.787 0.000 0.819 332 A HN 0.121 nan 8.150 nan 0.000 0.442 333 L N -0.593 120.597 121.223 -0.055 0.000 2.046 333 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 333 L C 2.758 179.684 176.870 0.092 0.000 1.077 333 L CA 1.666 56.508 54.840 0.002 0.000 0.747 333 L CB -0.426 41.617 42.059 -0.026 0.000 0.896 333 L HN 0.488 nan 8.230 nan 0.000 0.432 334 E N 0.615 120.849 120.200 0.057 0.000 2.106 334 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 334 E C 2.141 178.797 176.600 0.092 0.000 0.984 334 E CA 1.407 57.849 56.400 0.071 0.000 0.806 334 E CB 0.108 29.831 29.700 0.039 0.000 0.750 334 E HN 0.436 nan 8.360 nan 0.000 0.458 335 A N 0.577 123.443 122.820 0.077 0.000 1.930 335 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 335 A C 2.084 179.739 177.584 0.119 0.000 1.175 335 A CA 1.180 53.261 52.037 0.075 0.000 0.627 335 A CB -0.932 18.098 19.000 0.049 0.000 0.815 335 A HN 0.415 nan 8.150 nan 0.000 0.443 336 F N 0.959 120.912 119.950 0.005 0.000 2.095 336 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 336 F C 2.160 177.975 175.800 0.025 0.000 1.104 336 F CA 2.331 60.342 58.000 0.018 0.000 1.232 336 F CB -0.185 38.826 39.000 0.018 0.000 0.987 336 F HN 0.133 nan 8.300 nan 0.000 0.475 337 K N -0.604 119.984 120.400 0.313 0.000 2.057 337 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 337 K C 2.010 178.651 176.600 0.069 0.000 1.049 337 K CA 1.945 58.343 56.287 0.185 0.000 0.931 337 K CB -0.666 31.940 32.500 0.178 0.000 0.714 337 K HN 0.245 nan 8.250 nan 0.000 0.440 338 T N 1.895 116.509 114.554 0.100 0.000 2.720 338 T HA -0.143 4.206 4.350 -0.000 0.000 0.268 338 T C 1.735 176.504 174.700 0.114 0.000 1.037 338 T CA 1.109 63.305 62.100 0.159 0.000 1.144 338 T CB -0.194 68.743 68.868 0.116 0.000 0.864 338 T HN 0.067 nan 8.240 nan 0.000 0.444 339 L N 0.584 121.810 121.223 0.005 0.000 2.093 339 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 339 L C 2.513 179.321 176.870 -0.103 0.000 1.085 339 L CA 1.453 56.266 54.840 -0.045 0.000 0.755 339 L CB -0.765 41.239 42.059 -0.092 0.000 0.904 339 L HN 0.323 nan 8.230 nan 0.000 0.435 340 C N -0.791 118.398 119.300 -0.184 0.000 2.432 340 C HA -0.150 4.310 4.460 -0.000 0.000 0.277 340 C C 2.910 177.813 174.990 -0.144 0.000 1.249 340 C CA 1.163 60.065 59.018 -0.194 0.000 1.725 340 C CB -0.976 26.631 27.740 -0.222 0.000 2.028 340 C HN 0.563 nan 8.230 nan 0.000 0.477 341 R N -0.470 119.933 120.500 -0.163 0.000 2.115 341 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 341 R C 1.966 177.994 176.300 -0.454 0.000 1.100 341 R CA 1.228 57.146 56.100 -0.304 0.000 0.980 341 R CB -0.216 29.852 30.300 -0.387 0.000 0.875 341 R HN 0.658 nan 8.270 nan 0.000 0.445 342 H N -1.114 117.930 119.070 -0.043 0.000 2.648 342 H HA 0.176 4.732 4.556 -0.000 0.000 0.265 342 H C 0.627 175.928 175.328 -0.046 0.000 0.961 342 H CA 0.412 56.436 56.048 -0.040 0.000 1.185 342 H CB 1.073 30.813 29.762 -0.037 0.000 1.449 342 H HN 0.216 nan 8.280 nan 0.000 0.523 343 E N -0.490 119.715 120.200 0.009 0.000 2.676 343 E HA 0.140 4.490 4.350 -0.000 0.000 0.225 343 E C 1.154 177.731 176.600 -0.039 0.000 0.944 343 E CA 0.411 56.804 56.400 -0.011 0.000 1.156 343 E CB 1.259 30.952 29.700 -0.012 0.000 1.117 343 E HN 0.432 nan 8.360 nan 0.000 0.523 344 G N 2.298 111.060 108.800 -0.063 0.000 2.198 344 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.260 344 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.260 344 G C 0.212 175.071 174.900 -0.068 0.000 1.025 344 G CA 0.614 45.675 45.100 -0.066 0.000 0.769 344 G HN 0.250 nan 8.290 nan 0.000 0.507 345 I N 0.346 120.865 120.570 -0.086 0.000 2.436 345 I HA 0.445 4.614 4.170 -0.000 0.000 0.289 345 I C 0.386 176.404 176.117 -0.165 0.000 1.010 345 I CA -1.079 60.167 61.300 -0.090 0.000 1.098 345 I CB 1.755 39.718 38.000 -0.061 0.000 1.266 345 I HN -0.063 nan 8.210 nan 0.000 0.434 346 I N 8.547 129.016 120.570 -0.167 0.000 2.291 346 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 346 I C -2.156 173.842 176.117 -0.199 0.000 1.050 346 I CA -1.683 59.439 61.300 -0.296 0.000 1.245 346 I CB 0.834 38.733 38.000 -0.168 0.000 1.405 346 I HN 0.255 nan 8.210 nan 0.000 0.478 347 P HA 0.278 nan 4.420 nan 0.000 0.284 347 P C -0.510 176.881 177.300 0.153 0.000 1.258 347 P CA -0.416 62.662 63.100 -0.036 0.000 0.824 347 P CB 1.504 33.185 31.700 -0.032 0.000 1.038 348 A N 2.628 125.550 122.820 0.171 0.000 2.466 348 A HA 0.092 4.412 4.320 -0.000 0.000 0.238 348 A C 1.670 179.417 177.584 0.272 0.000 1.074 348 A CA -0.211 51.957 52.037 0.219 0.000 0.774 348 A CB -0.646 18.443 19.000 0.149 0.000 1.015 348 A HN 0.648 nan 8.150 nan 0.000 0.498 349 L N 0.354 121.724 121.223 0.245 0.000 2.201 349 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 349 L C 2.274 179.310 176.870 0.277 0.000 1.105 349 L CA 1.385 56.357 54.840 0.219 0.000 0.775 349 L CB -0.400 41.715 42.059 0.094 0.000 0.913 349 L HN 0.854 nan 8.230 nan 0.000 0.440 350 E N -0.115 120.199 120.200 0.190 0.000 2.017 350 E HA -0.170 4.179 4.350 -0.000 0.000 0.193 350 E C 2.282 178.990 176.600 0.180 0.000 0.997 350 E CA 1.667 58.145 56.400 0.130 0.000 0.804 350 E CB -0.268 29.462 29.700 0.051 0.000 0.757 350 E HN 0.278 nan 8.360 nan 0.000 0.448 351 S N 0.535 116.321 115.700 0.143 0.000 2.400 351 S HA -0.150 4.319 4.470 -0.000 0.000 0.232 351 S C 2.052 176.741 174.600 0.148 0.000 1.025 351 S CA 1.096 59.365 58.200 0.116 0.000 0.993 351 S CB -0.322 62.933 63.200 0.092 0.000 0.808 351 S HN 0.105 nan 8.310 nan 0.000 0.478 352 S N 0.895 116.708 115.700 0.189 0.000 2.440 352 S HA -0.127 4.342 4.470 -0.000 0.000 0.238 352 S C 1.539 176.197 174.600 0.097 0.000 1.010 352 S CA 1.135 59.425 58.200 0.151 0.000 0.972 352 S CB -0.336 62.982 63.200 0.197 0.000 0.774 352 S HN 0.605 nan 8.310 nan 0.000 0.501 353 H N 1.286 120.398 119.070 0.070 0.000 2.357 353 H HA 0.159 4.715 4.556 -0.000 0.000 0.301 353 H C 2.326 177.700 175.328 0.077 0.000 1.082 353 H CA 1.291 57.376 56.048 0.062 0.000 1.342 353 H CB -0.450 29.333 29.762 0.035 0.000 1.389 353 H HN 0.400 nan 8.280 nan 0.000 0.511 354 A N 0.649 123.583 122.820 0.190 0.000 1.877 354 A HA -0.130 4.189 4.320 -0.000 0.000 0.216 354 A C 2.271 179.932 177.584 0.129 0.000 1.186 354 A CA 1.519 53.641 52.037 0.140 0.000 0.620 354 A CB -0.855 18.199 19.000 0.091 0.000 0.822 354 A HN 0.348 nan 8.150 nan 0.000 0.443 355 L N -0.046 121.235 121.223 0.097 0.000 2.042 355 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 355 L C 2.633 179.535 176.870 0.054 0.000 1.076 355 L CA 2.273 57.152 54.840 0.065 0.000 0.749 355 L CB -0.789 41.300 42.059 0.050 0.000 0.893 355 L HN 0.357 nan 8.230 nan 0.000 0.432 356 A N -1.435 121.422 122.820 0.061 0.000 1.940 356 A HA -0.320 4.000 4.320 -0.000 0.000 0.219 356 A C 2.277 179.888 177.584 0.046 0.000 1.176 356 A CA 1.923 53.982 52.037 0.037 0.000 0.631 356 A CB -1.036 17.972 19.000 0.012 0.000 0.814 356 A HN 0.736 nan 8.150 nan 0.000 0.446 357 H N -0.318 118.767 119.070 0.025 0.000 2.395 357 H HA 0.153 4.709 4.556 -0.000 0.000 0.299 357 H C 2.165 177.499 175.328 0.010 0.000 1.070 357 H CA 1.579 57.640 56.048 0.022 0.000 1.356 357 H CB -0.222 29.560 29.762 0.032 0.000 1.401 357 H HN 0.383 nan 8.280 nan 0.000 0.524 358 A N 0.586 123.388 122.820 -0.030 0.000 1.933 358 A HA -0.098 4.221 4.320 -0.000 0.000 0.218 358 A C 2.451 179.970 177.584 -0.108 0.000 1.175 358 A CA 1.434 53.429 52.037 -0.071 0.000 0.628 358 A CB -0.831 18.170 19.000 0.003 0.000 0.814 358 A HN 0.478 nan 8.150 nan 0.000 0.444 359 L N -0.770 120.406 121.223 -0.078 0.000 2.083 359 L HA -0.191 4.148 4.340 -0.000 0.000 0.209 359 L C 2.630 179.438 176.870 -0.103 0.000 1.083 359 L CA 1.881 56.677 54.840 -0.073 0.000 0.752 359 L CB -0.419 41.614 42.059 -0.043 0.000 0.899 359 L HN 0.476 nan 8.230 nan 0.000 0.433 360 K N 0.435 120.745 120.400 -0.150 0.000 2.057 360 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 360 K C 2.198 178.681 176.600 -0.195 0.000 1.050 360 K CA 1.254 57.441 56.287 -0.166 0.000 0.935 360 K CB -0.014 32.369 32.500 -0.195 0.000 0.715 360 K HN 0.176 nan 8.250 nan 0.000 0.439 361 M N 0.401 119.831 119.600 -0.283 0.000 2.149 361 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 361 M C 2.407 178.640 176.300 -0.112 0.000 1.064 361 M CA 1.660 56.842 55.300 -0.197 0.000 1.102 361 M CB -0.220 32.266 32.600 -0.190 0.000 1.369 361 M HN 0.319 nan 8.290 nan 0.000 0.408 362 M N 0.206 119.744 119.600 -0.102 0.000 2.098 362 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 362 M C 2.133 178.394 176.300 -0.065 0.000 1.072 362 M CA 1.840 57.096 55.300 -0.073 0.000 1.133 362 M CB -0.076 32.482 32.600 -0.070 0.000 1.344 362 M HN 0.061 nan 8.290 nan 0.000 0.414 363 R N 0.035 120.494 120.500 -0.069 0.000 2.115 363 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 363 R C 1.978 178.249 176.300 -0.047 0.000 1.111 363 R CA 1.620 57.687 56.100 -0.055 0.000 0.976 363 R CB -0.302 29.967 30.300 -0.053 0.000 0.870 363 R HN 0.568 nan 8.270 nan 0.000 0.445 364 E N 0.520 120.689 120.200 -0.052 0.000 2.150 364 E HA -0.134 4.215 4.350 -0.000 0.000 0.193 364 E C 0.233 176.813 176.600 -0.033 0.000 0.985 364 E CA 0.843 57.219 56.400 -0.040 0.000 0.814 364 E CB 0.249 29.923 29.700 -0.042 0.000 0.752 364 E HN 0.373 nan 8.360 nan 0.000 0.466 365 Q N -0.043 119.734 119.800 -0.038 0.000 3.300 365 Q HA 0.125 4.465 4.340 -0.000 0.000 0.271 365 Q C -2.164 173.816 176.000 -0.032 0.000 0.926 365 Q CA -1.199 54.586 55.803 -0.030 0.000 0.788 365 Q CB 1.395 30.117 28.738 -0.028 0.000 1.385 365 Q HN 0.065 nan 8.270 nan 0.000 0.424 366 P HA -0.175 nan 4.420 nan 0.000 0.221 366 P C 0.309 177.593 177.300 -0.028 0.000 1.145 366 P CA 1.276 64.356 63.100 -0.033 0.000 0.795 366 P CB 0.543 32.224 31.700 -0.032 0.000 0.775 367 E N -0.660 119.526 120.200 -0.023 0.000 2.476 367 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 367 E C 0.623 177.213 176.600 -0.017 0.000 1.029 367 E CA -0.064 56.324 56.400 -0.019 0.000 0.896 367 E CB -0.171 29.520 29.700 -0.016 0.000 1.012 367 E HN 0.235 nan 8.360 nan 0.000 0.475 368 K N 1.682 122.070 120.400 -0.020 0.000 2.312 368 K HA 0.071 4.391 4.320 -0.000 0.000 0.287 368 K C -0.332 176.257 176.600 -0.018 0.000 1.062 368 K CA -0.243 56.033 56.287 -0.018 0.000 0.934 368 K CB 0.554 33.042 32.500 -0.021 0.000 1.027 368 K HN -0.058 nan 8.250 nan 0.000 0.478 369 E N 4.786 124.978 120.200 -0.013 0.000 2.217 369 E HA -0.026 4.324 4.350 -0.000 0.000 0.279 369 E C -1.188 175.406 176.600 -0.010 0.000 1.068 369 E CA -0.107 56.287 56.400 -0.010 0.000 0.882 369 E CB 0.526 30.222 29.700 -0.006 0.000 1.039 369 E HN 0.604 nan 8.360 nan 0.000 0.418 370 Q N 3.735 123.530 119.800 -0.009 0.000 2.320 370 Q HA 0.355 4.695 4.340 -0.000 0.000 0.272 370 Q C -1.722 174.281 176.000 0.004 0.000 1.023 370 Q CA -1.075 54.723 55.803 -0.008 0.000 0.855 370 Q CB 1.168 29.896 28.738 -0.018 0.000 1.367 370 Q HN 0.465 nan 8.270 nan 0.000 0.406 371 L N 3.776 125.006 121.223 0.011 0.000 2.276 371 L HA 0.547 4.887 4.340 -0.000 0.000 0.286 371 L C -1.786 175.100 176.870 0.027 0.000 1.024 371 L CA -0.346 54.520 54.840 0.043 0.000 0.826 371 L CB 0.960 43.046 42.059 0.046 0.000 1.211 371 L HN 0.737 nan 8.230 nan 0.000 0.422 372 L N 5.434 126.689 121.223 0.053 0.000 2.342 372 L HA 0.768 5.108 4.340 -0.000 0.000 0.271 372 L C -0.891 176.027 176.870 0.080 0.000 1.008 372 L CA -1.104 53.756 54.840 0.032 0.000 0.818 372 L CB 2.200 44.269 42.059 0.017 0.000 1.296 372 L HN 0.222 nan 8.230 nan 0.000 0.427 373 V N 2.472 122.409 119.914 0.038 0.000 2.577 373 V HA 0.428 4.548 4.120 -0.000 0.000 0.303 373 V C -0.340 175.790 176.094 0.059 0.000 1.042 373 V CA -0.627 61.716 62.300 0.071 0.000 0.872 373 V CB 2.453 34.290 31.823 0.024 0.000 0.998 373 V HN 0.424 nan 8.190 nan 0.000 0.423 374 V N 3.703 123.663 119.914 0.077 0.000 2.435 374 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 374 V C 0.086 176.221 176.094 0.068 0.000 1.030 374 V CA -0.726 61.616 62.300 0.070 0.000 0.881 374 V CB 1.933 33.794 31.823 0.062 0.000 0.983 374 V HN 0.893 nan 8.190 nan 0.000 0.445 375 N N 3.966 122.700 118.700 0.057 0.000 2.401 375 N HA 0.165 4.905 4.740 -0.000 0.000 0.255 375 N C -0.622 174.904 175.510 0.027 0.000 1.110 375 N CA -0.230 52.843 53.050 0.038 0.000 0.949 375 N CB 0.787 39.274 38.487 0.000 0.000 1.110 375 N HN 0.555 nan 8.380 nan 0.000 0.490 376 L N 3.829 125.077 121.223 0.041 0.000 2.387 376 L HA 0.171 4.511 4.340 -0.000 0.000 0.267 376 L C 1.478 178.376 176.870 0.047 0.000 1.197 376 L CA 0.124 54.991 54.840 0.044 0.000 1.070 376 L CB -0.433 41.654 42.059 0.046 0.000 1.349 376 L HN 0.701 nan 8.230 nan 0.000 0.422 377 S N 1.176 116.890 115.700 0.023 0.000 2.419 377 S HA 0.074 4.543 4.470 -0.000 0.000 0.235 377 S C 0.895 175.590 174.600 0.159 0.000 1.019 377 S CA 0.588 58.809 58.200 0.036 0.000 0.982 377 S CB -0.335 62.803 63.200 -0.104 0.000 0.789 377 S HN 0.663 nan 8.310 nan 0.000 0.490 378 G N 0.475 109.345 108.800 0.116 0.000 2.623 378 G HA2 0.570 4.529 3.960 -0.000 0.000 0.290 378 G HA3 0.570 4.529 3.960 -0.000 0.000 0.290 378 G C -1.332 173.620 174.900 0.087 0.000 1.437 378 G CA -1.327 43.839 45.100 0.111 0.000 0.798 378 G HN 0.506 nan 8.290 nan 0.000 0.488 379 R N -0.992 119.552 120.500 0.074 0.000 2.528 379 R HA 0.655 4.994 4.340 -0.000 0.000 0.271 379 R C 0.689 177.053 176.300 0.106 0.000 1.056 379 R CA -0.146 55.995 56.100 0.067 0.000 1.117 379 R CB 1.408 31.736 30.300 0.047 0.000 1.085 379 R HN 0.657 nan 8.270 nan 0.000 0.530 380 G N 0.495 109.374 108.800 0.132 0.000 3.605 380 G HA2 0.007 3.967 3.960 -0.000 0.000 0.277 380 G HA3 0.007 3.967 3.960 -0.000 0.000 0.277 380 G C -0.159 174.894 174.900 0.255 0.000 1.093 380 G CA -0.326 44.926 45.100 0.253 0.000 0.821 380 G HN 0.738 nan 8.290 nan 0.000 0.532 381 D N 1.475 121.973 120.400 0.164 0.000 2.158 381 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 381 D C 2.475 178.900 176.300 0.207 0.000 0.995 381 D CA 1.371 55.469 54.000 0.163 0.000 0.846 381 D CB 0.123 40.990 40.800 0.112 0.000 0.941 381 D HN 0.549 nan 8.370 nan 0.000 0.456 382 K N 0.328 120.828 120.400 0.166 0.000 2.280 382 K HA -0.127 4.192 4.320 -0.000 0.000 0.202 382 K C 0.553 177.253 176.600 0.167 0.000 1.047 382 K CA 1.289 57.659 56.287 0.139 0.000 0.942 382 K CB 0.145 32.693 32.500 0.080 0.000 0.739 382 K HN 0.101 nan 8.250 nan 0.000 0.457 383 D N 0.375 120.893 120.400 0.198 0.000 2.369 383 D HA 0.064 4.704 4.640 -0.000 0.000 0.211 383 D C 1.469 177.852 176.300 0.138 0.000 1.077 383 D CA 0.034 54.116 54.000 0.137 0.000 0.842 383 D CB 0.193 41.038 40.800 0.075 0.000 0.947 383 D HN 0.123 nan 8.370 nan 0.000 0.509 384 I N 0.709 121.434 120.570 0.259 0.000 2.208 384 I HA -0.267 3.902 4.170 -0.000 0.000 0.245 384 I C 1.874 178.071 176.117 0.133 0.000 1.097 384 I CA 1.167 62.580 61.300 0.189 0.000 1.363 384 I CB -0.399 37.672 38.000 0.118 0.000 1.051 384 I HN -0.086 nan 8.210 nan 0.000 0.413 385 F N 0.106 120.080 119.950 0.041 0.000 2.102 385 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 385 F C 2.669 178.507 175.800 0.064 0.000 1.105 385 F CA 1.716 59.751 58.000 0.058 0.000 1.239 385 F CB -1.753 37.271 39.000 0.039 0.000 0.991 385 F HN -0.039 nan 8.300 nan 0.000 0.474 386 T N 0.029 114.721 114.554 0.231 0.000 2.665 386 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 386 T C 2.254 176.965 174.700 0.019 0.000 1.035 386 T CA 1.719 63.875 62.100 0.093 0.000 1.151 386 T CB -0.640 68.247 68.868 0.031 0.000 0.862 386 T HN 0.030 nan 8.240 nan 0.000 0.438 387 V N 0.668 120.544 119.914 -0.063 0.000 2.358 387 V HA -0.173 3.946 4.120 -0.000 0.000 0.246 387 V C 2.225 178.317 176.094 -0.004 0.000 1.047 387 V CA 1.971 64.188 62.300 -0.139 0.000 1.035 387 V CB -0.718 30.876 31.823 -0.383 0.000 0.658 387 V HN 0.539 nan 8.190 nan 0.000 0.452 388 H N 1.103 120.148 119.070 -0.041 0.000 2.265 388 H HA -0.191 4.365 4.556 -0.000 0.000 0.295 388 H C 2.107 177.427 175.328 -0.012 0.000 1.084 388 H CA 2.359 58.389 56.048 -0.029 0.000 1.261 388 H CB -0.340 29.385 29.762 -0.061 0.000 1.360 388 H HN 0.399 nan 8.280 nan 0.000 0.487 389 D N 0.054 120.454 120.400 -0.001 0.000 2.116 389 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 389 D C 2.530 178.790 176.300 -0.068 0.000 0.998 389 D CA 1.589 55.558 54.000 -0.051 0.000 0.836 389 D CB -0.410 40.419 40.800 0.048 0.000 0.951 389 D HN 0.478 nan 8.370 nan 0.000 0.449 390 I N 0.542 121.091 120.570 -0.034 0.000 2.127 390 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 390 I C 2.509 178.597 176.117 -0.049 0.000 1.075 390 I CA 0.819 62.103 61.300 -0.027 0.000 1.334 390 I CB -0.272 37.719 38.000 -0.015 0.000 1.040 390 I HN -0.023 nan 8.210 nan 0.000 0.405 391 L N 0.862 122.046 121.223 -0.065 0.000 2.079 391 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 391 L C 3.130 179.942 176.870 -0.096 0.000 1.081 391 L CA 1.905 56.708 54.840 -0.062 0.000 0.752 391 L CB -1.021 41.012 42.059 -0.043 0.000 0.896 391 L HN 0.286 nan 8.230 nan 0.000 0.433 392 K N 0.273 120.569 120.400 -0.174 0.000 2.025 392 K HA -0.006 4.313 4.320 -0.000 0.000 0.207 392 K C 2.246 178.786 176.600 -0.099 0.000 1.049 392 K CA 1.329 57.508 56.287 -0.180 0.000 0.933 392 K CB -1.234 31.084 32.500 -0.304 0.000 0.714 392 K HN 0.392 nan 8.250 nan 0.000 0.438 393 A N 0.883 123.655 122.820 -0.080 0.000 1.908 393 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 393 A C 2.565 180.128 177.584 -0.034 0.000 1.181 393 A CA 2.479 54.489 52.037 -0.045 0.000 0.627 393 A CB -0.811 18.172 19.000 -0.029 0.000 0.818 393 A HN 0.763 nan 8.150 nan 0.000 0.445 394 R N -0.060 120.420 120.500 -0.033 0.000 2.325 394 R HA 0.427 4.766 4.340 -0.000 0.000 0.214 394 R C 1.524 177.810 176.300 -0.023 0.000 0.961 394 R CA 1.404 57.490 56.100 -0.022 0.000 1.086 394 R CB -2.009 28.282 30.300 -0.014 0.000 1.037 394 R HN 2.166 nan 8.270 nan 0.000 0.493 395 G N 0.000 108.781 108.800 -0.032 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 395 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925