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 2cle_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVRAQKDPEF 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 KARGE 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 0.000 174.683 174.700 -0.028 0.000 1.109 2 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 2 T CB 0.000 68.850 68.868 -0.031 0.000 0.612 3 T N -1.242 113.295 114.554 -0.029 0.000 2.901 3 T HA 0.688 5.038 4.350 -0.000 0.000 0.293 3 T C 0.883 175.580 174.700 -0.006 0.000 1.084 3 T CA -1.138 60.959 62.100 -0.006 0.000 1.008 3 T CB 1.387 70.253 68.868 -0.003 0.000 1.170 3 T HN 0.597 nan 8.240 nan 0.000 0.509 4 L N -0.268 120.969 121.223 0.024 0.000 2.209 4 L HA 0.347 4.687 4.340 -0.000 0.000 0.207 4 L C 0.340 177.219 176.870 0.015 0.000 1.094 4 L CA 0.637 55.486 54.840 0.014 0.000 0.790 4 L CB -0.231 41.840 42.059 0.020 0.000 0.932 4 L HN 0.418 nan 8.230 nan 0.000 0.447 5 L N -1.125 120.127 121.223 0.048 0.000 2.323 5 L HA 0.351 4.691 4.340 -0.000 0.000 0.265 5 L C -0.193 176.569 176.870 -0.179 0.000 1.012 5 L CA -0.917 53.926 54.840 0.005 0.000 0.820 5 L CB 1.319 43.464 42.059 0.142 0.000 1.334 5 L HN -0.113 nan 8.230 nan 0.000 0.427 6 N N 1.818 120.377 118.700 -0.235 0.000 2.452 6 N HA 0.107 4.846 4.740 -0.000 0.000 0.266 6 N C -2.001 173.116 175.510 -0.656 0.000 1.209 6 N CA -1.264 51.577 53.050 -0.348 0.000 0.929 6 N CB 1.311 39.626 38.487 -0.287 0.000 1.063 6 N HN 0.290 nan 8.380 nan 0.000 0.472 7 P HA 0.070 nan 4.420 nan 0.000 0.241 7 P C -0.751 176.117 177.300 -0.721 0.000 1.191 7 P CA 0.806 63.309 63.100 -0.994 0.000 0.771 7 P CB 0.086 31.353 31.700 -0.721 0.000 0.929 8 Y N -1.333 118.668 120.300 -0.498 0.000 2.487 8 Y HA 0.508 5.058 4.550 -0.001 0.000 0.337 8 Y C 0.004 175.506 175.900 -0.663 0.000 1.076 8 Y CA -0.899 56.973 58.100 -0.380 0.000 1.115 8 Y CB 1.195 39.525 38.460 -0.217 0.000 1.235 8 Y HN -0.305 nan 8.280 nan 0.000 0.468 9 F N 1.874 121.846 119.950 0.037 0.000 2.443 9 F HA 0.519 5.046 4.527 -0.000 0.000 0.369 9 F C 0.796 176.440 175.800 -0.260 0.000 1.090 9 F CA -0.411 57.418 58.000 -0.285 0.000 1.129 9 F CB 0.851 39.828 39.000 -0.039 0.000 1.367 9 F HN 0.767 nan 8.300 nan 0.000 0.465 10 G N 2.714 111.317 108.800 -0.329 0.000 2.556 10 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.283 10 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.283 10 G C 1.154 176.032 174.900 -0.037 0.000 1.177 10 G CA 0.502 45.588 45.100 -0.023 0.000 0.978 10 G HN 0.665 nan 8.290 nan 0.000 0.554 11 E N 0.145 120.229 120.200 -0.193 0.000 2.435 11 E HA 0.267 4.617 4.350 -0.000 0.000 0.195 11 E C 0.341 176.836 176.600 -0.174 0.000 1.029 11 E CA 0.185 56.373 56.400 -0.353 0.000 0.865 11 E CB 0.015 29.380 29.700 -0.558 0.000 0.833 11 E HN 0.357 nan 8.360 nan 0.000 0.510 12 F N 1.084 121.262 119.950 0.380 0.000 2.385 12 F HA 0.572 5.099 4.527 -0.000 0.000 0.336 12 F C 1.312 177.343 175.800 0.384 0.000 1.100 12 F CA 0.418 58.647 58.000 0.380 0.000 1.116 12 F CB 1.654 40.836 39.000 0.303 0.000 1.166 12 F HN 0.150 nan 8.300 nan 0.000 0.511 13 G N 0.468 109.508 108.800 0.401 0.000 2.456 13 G HA2 0.449 4.408 3.960 -0.000 0.000 0.204 13 G HA3 0.449 4.408 3.960 -0.000 0.000 0.204 13 G C -0.104 174.644 174.900 -0.252 0.000 1.193 13 G CA -0.110 45.033 45.100 0.072 0.000 1.220 13 G HN 1.913 nan 8.290 nan 0.000 0.565 14 G N -1.384 106.911 108.800 -0.841 0.000 2.660 14 G HA2 0.352 4.311 3.960 -0.000 0.000 0.247 14 G HA3 0.352 4.311 3.960 -0.000 0.000 0.247 14 G C -0.145 174.588 174.900 -0.279 0.000 1.328 14 G CA 0.455 45.086 45.100 -0.782 0.000 0.884 14 G HN 1.630 nan 8.290 nan 0.000 0.531 15 M N 0.243 119.640 119.600 -0.339 0.000 2.389 15 M HA 0.321 4.801 4.480 -0.000 0.000 0.206 15 M C -1.115 175.041 176.300 -0.239 0.000 0.976 15 M CA -0.111 55.082 55.300 -0.179 0.000 0.648 15 M CB 1.256 33.777 32.600 -0.131 0.000 1.474 15 M HN 0.409 nan 8.290 nan 0.000 0.398 16 Y N 1.736 122.030 120.300 -0.009 0.000 2.667 16 Y HA 0.383 4.933 4.550 -0.000 0.000 0.340 16 Y C 0.408 176.313 175.900 0.008 0.000 1.303 16 Y CA -0.695 57.415 58.100 0.017 0.000 1.769 16 Y CB -0.091 38.395 38.460 0.044 0.000 1.804 16 Y HN 0.325 nan 8.280 nan 0.000 0.451 17 V N -1.051 118.901 119.914 0.064 0.000 3.074 17 V HA 0.759 4.879 4.120 -0.000 0.000 0.314 17 V C -2.640 173.467 176.094 0.022 0.000 1.117 17 V CA -3.307 59.020 62.300 0.045 0.000 1.014 17 V CB 1.670 33.502 31.823 0.016 0.000 1.057 17 V HN 0.107 nan 8.190 nan 0.000 0.438 18 P HA 0.197 nan 4.420 nan 0.000 0.267 18 P C 0.416 177.700 177.300 -0.027 0.000 1.200 18 P CA 0.038 63.142 63.100 0.006 0.000 0.772 18 P CB 0.579 32.283 31.700 0.007 0.000 0.855 19 Q N 2.045 121.830 119.800 -0.025 0.000 2.152 19 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 19 Q C 1.597 177.557 176.000 -0.068 0.000 0.985 19 Q CA 1.604 57.381 55.803 -0.044 0.000 0.863 19 Q CB -0.970 27.751 28.738 -0.028 0.000 0.904 19 Q HN 0.464 nan 8.270 nan 0.000 0.422 20 I N -0.588 119.948 120.570 -0.057 0.000 2.530 20 I HA -0.190 3.980 4.170 -0.000 0.000 0.257 20 I C 1.419 177.438 176.117 -0.163 0.000 1.179 20 I CA 1.267 62.527 61.300 -0.068 0.000 1.440 20 I CB 0.000 37.984 38.000 -0.028 0.000 1.087 20 I HN 0.293 nan 8.210 nan 0.000 0.440 21 L N -0.833 120.276 121.223 -0.191 0.000 2.529 21 L HA 0.018 4.358 4.340 -0.000 0.000 0.223 21 L C 2.136 178.792 176.870 -0.357 0.000 1.113 21 L CA -0.076 54.562 54.840 -0.336 0.000 0.861 21 L CB -0.275 41.662 42.059 -0.204 0.000 1.012 21 L HN 0.192 nan 8.230 nan 0.000 0.461 22 M N 0.055 119.515 119.600 -0.232 0.000 2.108 22 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 22 M C -0.234 175.918 176.300 -0.246 0.000 1.066 22 M CA 1.938 57.124 55.300 -0.191 0.000 1.107 22 M CB -2.000 30.526 32.600 -0.123 0.000 1.356 22 M HN 0.017 nan 8.290 nan 0.000 0.406 23 P HA -0.076 nan 4.420 nan 0.000 0.216 23 P C 1.307 178.344 177.300 -0.439 0.000 1.150 23 P CA 1.879 64.801 63.100 -0.297 0.000 0.837 23 P CB -0.151 31.407 31.700 -0.237 0.000 0.786 24 A N -0.687 121.636 122.820 -0.827 0.000 1.898 24 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 24 A C 2.175 179.584 177.584 -0.292 0.000 1.181 24 A CA 1.380 52.919 52.037 -0.831 0.000 0.620 24 A CB -1.589 16.461 19.000 -1.583 0.000 0.819 24 A HN 0.106 nan 8.150 nan 0.000 0.442 25 L N -0.635 120.452 121.223 -0.227 0.000 2.056 25 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 25 L C 2.325 179.137 176.870 -0.097 0.000 1.078 25 L CA 1.656 56.455 54.840 -0.068 0.000 0.749 25 L CB -0.734 41.297 42.059 -0.046 0.000 0.901 25 L HN 0.499 nan 8.230 nan 0.000 0.433 26 N N -0.549 118.088 118.700 -0.105 0.000 2.120 26 N HA -0.255 4.484 4.740 -0.000 0.000 0.188 26 N C 1.896 177.374 175.510 -0.053 0.000 1.024 26 N CA 0.937 53.945 53.050 -0.070 0.000 0.852 26 N CB -0.061 38.386 38.487 -0.068 0.000 1.003 26 N HN 0.374 nan 8.380 nan 0.000 0.424 27 Q N 0.929 120.698 119.800 -0.052 0.000 2.050 27 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 27 Q C 2.163 178.166 176.000 0.007 0.000 0.980 27 Q CA 1.139 56.940 55.803 -0.005 0.000 0.840 27 Q CB -0.071 28.688 28.738 0.034 0.000 0.898 27 Q HN 0.295 nan 8.270 nan 0.000 0.424 28 L N 1.380 122.609 121.223 0.011 0.000 2.046 28 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 28 L C 2.268 179.096 176.870 -0.069 0.000 1.077 28 L CA 2.265 57.099 54.840 -0.009 0.000 0.747 28 L CB -0.674 41.378 42.059 -0.011 0.000 0.896 28 L HN 0.361 nan 8.230 nan 0.000 0.432 29 E N -0.617 119.519 120.200 -0.106 0.000 2.051 29 E HA -0.310 4.039 4.350 -0.000 0.000 0.192 29 E C 2.115 178.721 176.600 0.010 0.000 0.991 29 E CA 1.516 57.866 56.400 -0.083 0.000 0.799 29 E CB -0.155 29.488 29.700 -0.095 0.000 0.748 29 E HN 0.705 nan 8.360 nan 0.000 0.449 30 E N -0.135 120.058 120.200 -0.013 0.000 2.077 30 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 30 E C 1.932 178.510 176.600 -0.037 0.000 0.989 30 E CA 1.060 57.448 56.400 -0.020 0.000 0.800 30 E CB -0.151 29.537 29.700 -0.019 0.000 0.746 30 E HN 0.326 nan 8.360 nan 0.000 0.452 31 A N 0.548 123.352 122.820 -0.026 0.000 1.902 31 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 31 A C 1.988 179.515 177.584 -0.095 0.000 1.181 31 A CA 1.311 53.317 52.037 -0.051 0.000 0.623 31 A CB -0.844 18.142 19.000 -0.024 0.000 0.818 31 A HN 0.523 nan 8.150 nan 0.000 0.443 32 F N 0.826 120.652 119.950 -0.207 0.000 2.102 32 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 32 F C 2.209 177.871 175.800 -0.231 0.000 1.105 32 F CA 1.913 59.758 58.000 -0.258 0.000 1.239 32 F CB -0.529 38.300 39.000 -0.284 0.000 0.991 32 F HN 0.014 nan 8.300 nan 0.000 0.474 33 V N 0.759 120.491 119.914 -0.304 0.000 2.332 33 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 33 V C 2.563 178.460 176.094 -0.329 0.000 1.055 33 V CA 2.278 64.365 62.300 -0.355 0.000 1.038 33 V CB -0.803 30.942 31.823 -0.130 0.000 0.651 33 V HN 0.250 nan 8.190 nan 0.000 0.450 34 R N 0.609 120.962 120.500 -0.245 0.000 2.070 34 R HA -0.095 4.245 4.340 -0.000 0.000 0.233 34 R C 2.276 178.408 176.300 -0.280 0.000 1.137 34 R CA 1.866 57.844 56.100 -0.203 0.000 0.945 34 R CB -1.022 29.193 30.300 -0.142 0.000 0.845 34 R HN 0.465 nan 8.270 nan 0.000 0.430 35 A N 0.261 122.815 122.820 -0.443 0.000 1.908 35 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 35 A C 1.966 179.230 177.584 -0.533 0.000 1.181 35 A CA 1.534 53.132 52.037 -0.732 0.000 0.627 35 A CB -0.554 17.580 19.000 -1.443 0.000 0.818 35 A HN 0.365 nan 8.150 nan 0.000 0.445 36 Q N -0.425 119.050 119.800 -0.542 0.000 2.226 36 Q HA -0.108 4.232 4.340 -0.000 0.000 0.204 36 Q C 1.008 176.907 176.000 -0.168 0.000 0.975 36 Q CA 1.114 56.703 55.803 -0.357 0.000 0.866 36 Q CB -0.137 28.258 28.738 -0.572 0.000 0.915 36 Q HN 0.509 nan 8.270 nan 0.000 0.440 37 K N 0.546 120.847 120.400 -0.166 0.000 2.358 37 K HA 0.086 4.405 4.320 -0.000 0.000 0.197 37 K C -0.144 176.433 176.600 -0.039 0.000 1.025 37 K CA -0.038 56.198 56.287 -0.084 0.000 1.104 37 K CB 0.479 32.926 32.500 -0.088 0.000 0.855 37 K HN 0.020 nan 8.250 nan 0.000 0.531 38 D N 1.702 122.086 120.400 -0.026 0.000 2.396 38 D HA 0.158 4.798 4.640 -0.000 0.000 0.225 38 D C -1.929 174.431 176.300 0.100 0.000 1.121 38 D CA -2.369 51.653 54.000 0.036 0.000 0.853 38 D CB 1.768 42.597 40.800 0.048 0.000 1.043 38 D HN -0.171 nan 8.370 nan 0.000 0.500 39 P HA -0.142 nan 4.420 nan 0.000 0.218 39 P C 1.076 178.429 177.300 0.088 0.000 1.148 39 P CA 0.872 64.016 63.100 0.073 0.000 0.822 39 P CB 0.375 32.101 31.700 0.043 0.000 0.784 40 E N -1.473 118.780 120.200 0.089 0.000 2.072 40 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 40 E C 1.776 178.437 176.600 0.102 0.000 0.985 40 E CA 0.714 57.159 56.400 0.076 0.000 0.801 40 E CB -0.491 29.248 29.700 0.064 0.000 0.750 40 E HN 0.134 nan 8.360 nan 0.000 0.452 41 F N 1.571 121.530 119.950 0.014 0.000 2.113 41 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 41 F C 2.337 178.176 175.800 0.066 0.000 1.103 41 F CA 1.349 59.360 58.000 0.018 0.000 1.248 41 F CB -0.074 38.927 39.000 0.001 0.000 0.999 41 F HN 0.007 nan 8.300 nan 0.000 0.475 42 Q N 0.670 120.665 119.800 0.324 0.000 2.096 42 Q HA -0.161 4.178 4.340 -0.000 0.000 0.204 42 Q C 2.513 178.573 176.000 0.100 0.000 0.982 42 Q CA 1.569 57.526 55.803 0.258 0.000 0.850 42 Q CB -1.235 27.631 28.738 0.214 0.000 0.901 42 Q HN 0.551 nan 8.270 nan 0.000 0.422 43 A N 1.029 123.881 122.820 0.052 0.000 1.902 43 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 43 A C 2.118 179.683 177.584 -0.032 0.000 1.181 43 A CA 1.430 53.471 52.037 0.007 0.000 0.623 43 A CB -0.454 18.550 19.000 0.008 0.000 0.818 43 A HN 0.391 nan 8.150 nan 0.000 0.443 44 Q N -1.868 117.888 119.800 -0.073 0.000 2.079 44 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 44 Q C 1.985 177.927 176.000 -0.097 0.000 0.974 44 Q CA 1.420 57.153 55.803 -0.117 0.000 0.840 44 Q CB -0.304 28.317 28.738 -0.194 0.000 0.898 44 Q HN 0.691 nan 8.270 nan 0.000 0.430 45 F N 1.398 121.126 119.950 -0.371 0.000 2.102 45 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 45 F C 2.182 177.879 175.800 -0.172 0.000 1.105 45 F CA 1.183 58.976 58.000 -0.345 0.000 1.239 45 F CB -0.773 37.977 39.000 -0.417 0.000 0.991 45 F HN -0.010 nan 8.300 nan 0.000 0.474 46 A N -0.282 122.460 122.820 -0.131 0.000 1.940 46 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 46 A C 1.972 179.479 177.584 -0.128 0.000 1.176 46 A CA 2.040 53.961 52.037 -0.193 0.000 0.631 46 A CB -1.306 17.634 19.000 -0.101 0.000 0.814 46 A HN 0.504 nan 8.150 nan 0.000 0.446 47 D N -0.446 119.909 120.400 -0.076 0.000 2.117 47 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 47 D C 1.865 178.145 176.300 -0.034 0.000 0.987 47 D CA 1.218 55.188 54.000 -0.050 0.000 0.829 47 D CB -0.127 40.647 40.800 -0.043 0.000 0.961 47 D HN 0.434 nan 8.370 nan 0.000 0.460 48 L N -0.035 121.171 121.223 -0.029 0.000 2.056 48 L HA -0.113 4.227 4.340 -0.000 0.000 0.207 48 L C 2.535 179.438 176.870 0.055 0.000 1.078 48 L CA 0.584 55.438 54.840 0.023 0.000 0.749 48 L CB -0.436 41.635 42.059 0.020 0.000 0.901 48 L HN 0.212 nan 8.230 nan 0.000 0.433 49 L N -0.096 121.090 121.223 -0.061 0.000 2.046 49 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 49 L C 2.718 179.556 176.870 -0.054 0.000 1.077 49 L CA 1.482 56.263 54.840 -0.098 0.000 0.747 49 L CB -0.461 41.416 42.059 -0.304 0.000 0.896 49 L HN 0.271 nan 8.230 nan 0.000 0.432 50 K N 0.052 120.416 120.400 -0.061 0.000 1.991 50 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 50 K C 1.785 178.371 176.600 -0.022 0.000 1.045 50 K CA 1.347 57.608 56.287 -0.043 0.000 0.937 50 K CB 0.083 32.555 32.500 -0.047 0.000 0.720 50 K HN 0.255 nan 8.250 nan 0.000 0.438 51 N N -0.662 118.037 118.700 -0.003 0.000 2.446 51 N HA -0.093 4.647 4.740 -0.000 0.000 0.179 51 N C 1.138 176.672 175.510 0.039 0.000 1.054 51 N CA 0.702 53.757 53.050 0.008 0.000 0.905 51 N CB 0.256 38.748 38.487 0.009 0.000 0.973 51 N HN 0.305 nan 8.380 nan 0.000 0.448 52 Y N 0.561 120.810 120.300 -0.085 0.000 2.594 52 Y HA 0.407 4.957 4.550 -0.000 0.000 0.283 52 Y C 2.102 177.921 175.900 -0.135 0.000 1.140 52 Y CA 0.532 58.558 58.100 -0.123 0.000 1.261 52 Y CB -0.215 38.187 38.460 -0.096 0.000 1.358 52 Y HN -0.061 nan 8.280 nan 0.000 0.513 53 A N -0.350 122.442 122.820 -0.047 0.000 2.072 53 A HA 0.364 4.684 4.320 -0.000 0.000 0.216 53 A C 1.791 179.343 177.584 -0.052 0.000 1.156 53 A CA 1.097 53.100 52.037 -0.058 0.000 0.701 53 A CB -1.018 18.033 19.000 0.085 0.000 0.816 53 A HN 1.054 nan 8.150 nan 0.000 0.458 54 G N -1.025 107.742 108.800 -0.055 0.000 2.144 54 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 54 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 54 G C 0.185 175.070 174.900 -0.024 0.000 0.988 54 G CA -0.006 45.069 45.100 -0.041 0.000 0.659 54 G HN 0.544 nan 8.290 nan 0.000 0.522 55 R N 0.980 121.464 120.500 -0.027 0.000 2.582 55 R HA 0.409 4.749 4.340 -0.000 0.000 0.271 55 R C -2.013 174.269 176.300 -0.030 0.000 1.078 55 R CA -1.013 55.070 56.100 -0.029 0.000 1.127 55 R CB 0.577 30.846 30.300 -0.052 0.000 1.038 55 R HN 0.233 nan 8.270 nan 0.000 0.500 56 P HA 0.038 nan 4.420 nan 0.000 0.277 56 P C -0.459 176.841 177.300 0.001 0.000 1.240 56 P CA -0.313 62.780 63.100 -0.012 0.000 0.798 56 P CB 0.884 32.578 31.700 -0.009 0.000 0.979 57 T N -1.335 113.226 114.554 0.012 0.000 2.922 57 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 57 T C 0.493 175.210 174.700 0.029 0.000 1.005 57 T CA -0.784 61.329 62.100 0.022 0.000 1.061 57 T CB 0.714 69.602 68.868 0.033 0.000 1.007 57 T HN 0.536 nan 8.240 nan 0.000 0.502 58 A N 1.525 124.364 122.820 0.032 0.000 2.386 58 A HA 0.543 4.862 4.320 -0.000 0.000 0.246 58 A C -0.158 177.464 177.584 0.063 0.000 1.089 58 A CA -0.622 51.441 52.037 0.043 0.000 0.790 58 A CB -0.149 18.875 19.000 0.040 0.000 1.042 58 A HN 0.909 nan 8.150 nan 0.000 0.497 59 L N 1.384 122.657 121.223 0.084 0.000 2.353 59 L HA 0.433 4.773 4.340 -0.000 0.000 0.270 59 L C -0.224 176.776 176.870 0.218 0.000 1.003 59 L CA 0.268 55.187 54.840 0.131 0.000 0.862 59 L CB 1.300 43.403 42.059 0.073 0.000 1.221 59 L HN 0.616 nan 8.230 nan 0.000 0.430 60 T N 4.127 118.791 114.554 0.184 0.000 2.743 60 T HA 0.240 4.590 4.350 -0.000 0.000 0.293 60 T C -0.080 174.644 174.700 0.041 0.000 0.945 60 T CA -0.353 61.817 62.100 0.118 0.000 1.030 60 T CB 0.744 69.639 68.868 0.046 0.000 0.912 60 T HN 0.416 nan 8.240 nan 0.000 0.483 61 K N 2.389 122.715 120.400 -0.122 0.000 2.297 61 K HA 0.273 4.593 4.320 -0.000 0.000 0.286 61 K C -0.860 175.571 176.600 -0.281 0.000 1.053 61 K CA -0.550 55.406 56.287 -0.552 0.000 0.940 61 K CB 0.267 32.406 32.500 -0.602 0.000 1.019 61 K HN 0.621 nan 8.250 nan 0.000 0.475 62 C N 5.805 124.944 119.300 -0.268 0.000 2.146 62 C HA 0.158 4.618 4.460 -0.000 0.000 0.338 62 C C 1.397 176.299 174.990 -0.147 0.000 1.074 62 C CA -0.698 58.230 59.018 -0.149 0.000 1.527 62 C CB -0.377 27.303 27.740 -0.100 0.000 1.915 62 C HN 0.930 nan 8.230 nan 0.000 0.453 63 Q N 1.509 121.234 119.800 -0.126 0.000 2.137 63 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 63 Q C 1.300 177.250 176.000 -0.082 0.000 0.960 63 Q CA 1.388 57.129 55.803 -0.105 0.000 0.847 63 Q CB -0.104 28.583 28.738 -0.086 0.000 0.915 63 Q HN 0.760 nan 8.270 nan 0.000 0.448 64 N N 1.297 119.960 118.700 -0.061 0.000 2.084 64 N HA -0.076 4.664 4.740 -0.000 0.000 0.190 64 N C 1.902 177.333 175.510 -0.132 0.000 1.030 64 N CA 1.317 54.335 53.050 -0.053 0.000 0.849 64 N CB -0.108 38.393 38.487 0.024 0.000 1.012 64 N HN 0.163 nan 8.380 nan 0.000 0.423 65 I N 0.785 121.279 120.570 -0.128 0.000 2.264 65 I HA -0.225 3.944 4.170 -0.000 0.000 0.248 65 I C 2.055 178.073 176.117 -0.166 0.000 1.111 65 I CA 1.246 62.435 61.300 -0.184 0.000 1.382 65 I CB -0.484 37.455 38.000 -0.101 0.000 1.060 65 I HN 0.383 nan 8.210 nan 0.000 0.418 66 T N -1.454 113.025 114.554 -0.124 0.000 3.107 66 T HA 0.377 4.727 4.350 -0.000 0.000 0.249 66 T C 0.847 175.491 174.700 -0.093 0.000 1.096 66 T CA -0.035 62.003 62.100 -0.103 0.000 1.012 66 T CB -0.256 68.558 68.868 -0.090 0.000 0.977 66 T HN 0.214 nan 8.240 nan 0.000 0.527 67 A N 0.801 123.560 122.820 -0.101 0.000 2.584 67 A HA 0.466 4.786 4.320 -0.000 0.000 0.239 67 A C 1.751 179.293 177.584 -0.071 0.000 1.043 67 A CA 0.440 52.429 52.037 -0.080 0.000 0.756 67 A CB -1.155 17.798 19.000 -0.079 0.000 0.963 67 A HN 1.566 nan 8.150 nan 0.000 0.511 68 G N 1.318 110.086 108.800 -0.053 0.000 2.179 68 G HA2 -0.102 3.857 3.960 -0.000 0.000 0.260 68 G HA3 -0.102 3.857 3.960 -0.000 0.000 0.260 68 G C 0.546 175.421 174.900 -0.043 0.000 0.977 68 G CA 1.202 46.276 45.100 -0.044 0.000 0.641 68 G HN 2.464 nan 8.290 nan 0.000 0.533 69 T N -3.582 110.943 114.554 -0.047 0.000 2.858 69 T HA 0.723 5.073 4.350 -0.000 0.000 0.285 69 T C 0.613 175.290 174.700 -0.038 0.000 1.052 69 T CA -0.533 61.541 62.100 -0.043 0.000 1.009 69 T CB 1.643 70.480 68.868 -0.051 0.000 1.241 69 T HN 0.127 nan 8.240 nan 0.000 0.542 70 R N 0.038 120.518 120.500 -0.033 0.000 2.515 70 R HA 0.270 4.610 4.340 -0.000 0.000 0.294 70 R C -0.144 176.140 176.300 -0.027 0.000 1.021 70 R CA -0.271 55.812 56.100 -0.027 0.000 1.081 70 R CB 0.276 30.563 30.300 -0.021 0.000 1.263 70 R HN 0.544 nan 8.270 nan 0.000 0.557 71 T N 0.941 115.474 114.554 -0.035 0.000 2.845 71 T HA 0.214 4.564 4.350 -0.000 0.000 0.288 71 T C 0.062 174.739 174.700 -0.038 0.000 0.980 71 T CA 0.162 62.241 62.100 -0.034 0.000 1.071 71 T CB 1.857 70.698 68.868 -0.045 0.000 0.941 71 T HN -0.087 nan 8.240 nan 0.000 0.487 72 T N 4.024 118.566 114.554 -0.020 0.000 2.770 72 T HA 0.535 4.885 4.350 -0.000 0.000 0.283 72 T C -0.881 173.809 174.700 -0.017 0.000 0.988 72 T CA -0.546 61.535 62.100 -0.031 0.000 0.957 72 T CB 0.749 69.634 68.868 0.029 0.000 0.930 72 T HN 0.300 nan 8.240 nan 0.000 0.443 73 L N 4.613 125.776 121.223 -0.101 0.000 2.333 73 L HA 0.662 5.001 4.340 -0.000 0.000 0.280 73 L C -1.762 175.013 176.870 -0.157 0.000 1.004 73 L CA -0.639 54.165 54.840 -0.061 0.000 0.820 73 L CB 0.866 42.889 42.059 -0.059 0.000 1.247 73 L HN 0.583 nan 8.230 nan 0.000 0.416 74 Y N 4.603 124.899 120.300 -0.008 0.000 2.468 74 Y HA 0.666 5.216 4.550 -0.000 0.000 0.342 74 Y C -0.628 175.276 175.900 0.006 0.000 1.021 74 Y CA -0.667 57.434 58.100 0.001 0.000 1.079 74 Y CB 2.064 40.529 38.460 0.007 0.000 1.226 74 Y HN 0.387 nan 8.280 nan 0.000 0.460 75 L N 3.393 124.718 121.223 0.169 0.000 2.325 75 L HA 0.447 4.787 4.340 -0.000 0.000 0.281 75 L C -0.616 176.321 176.870 0.112 0.000 1.004 75 L CA -1.226 53.677 54.840 0.105 0.000 0.823 75 L CB 1.552 43.643 42.059 0.054 0.000 1.236 75 L HN 0.380 nan 8.230 nan 0.000 0.415 76 K N 3.761 124.219 120.400 0.096 0.000 2.349 76 K HA 0.143 4.462 4.320 -0.000 0.000 0.289 76 K C 0.093 176.733 176.600 0.067 0.000 1.064 76 K CA -0.106 56.232 56.287 0.085 0.000 0.947 76 K CB 0.436 32.987 32.500 0.085 0.000 1.007 76 K HN 0.274 nan 8.250 nan 0.000 0.478 77 R N 4.373 124.910 120.500 0.062 0.000 4.556 77 R HA 0.028 4.368 4.340 -0.000 0.000 0.197 77 R C -0.111 176.219 176.300 0.050 0.000 1.791 77 R CA -0.062 56.067 56.100 0.049 0.000 1.526 77 R CB -0.088 30.237 30.300 0.041 0.000 1.410 77 R HN 0.631 nan 8.270 nan 0.000 0.826 78 E N 0.999 121.236 120.200 0.061 0.000 2.418 78 E HA -0.136 4.213 4.350 -0.000 0.000 0.197 78 E C 1.035 177.676 176.600 0.068 0.000 1.026 78 E CA 0.671 57.117 56.400 0.077 0.000 0.862 78 E CB 0.178 29.947 29.700 0.116 0.000 0.799 78 E HN 0.522 nan 8.360 nan 0.000 0.518 79 D N 0.118 120.549 120.400 0.052 0.000 2.310 79 D HA -0.151 4.489 4.640 -0.000 0.000 0.212 79 D C 1.629 177.943 176.300 0.023 0.000 0.965 79 D CA 0.396 54.418 54.000 0.037 0.000 0.879 79 D CB -0.217 40.598 40.800 0.025 0.000 0.921 79 D HN 0.257 nan 8.370 nan 0.000 0.510 80 L N -0.206 121.032 121.223 0.025 0.000 2.592 80 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 80 L C 0.835 177.716 176.870 0.019 0.000 1.127 80 L CA -0.480 54.370 54.840 0.017 0.000 0.884 80 L CB 0.002 42.070 42.059 0.015 0.000 1.065 80 L HN 0.010 nan 8.230 nan 0.000 0.457 81 L N 0.029 121.268 121.223 0.026 0.000 2.439 81 L HA 0.085 4.425 4.340 -0.000 0.000 0.269 81 L C 0.557 177.444 176.870 0.028 0.000 1.179 81 L CA -0.014 54.845 54.840 0.031 0.000 0.828 81 L CB 0.275 42.360 42.059 0.042 0.000 1.106 81 L HN 0.049 nan 8.230 nan 0.000 0.467 82 H N 3.121 122.139 119.070 -0.087 0.000 3.070 82 H HA 0.371 4.927 4.556 -0.001 0.000 0.313 82 H C 1.016 176.295 175.328 -0.081 0.000 0.997 82 H CA 0.852 56.818 56.048 -0.136 0.000 1.438 82 H CB 0.337 29.925 29.762 -0.290 0.000 1.455 82 H HN 0.757 nan 8.280 nan 0.000 0.575 83 G N 2.501 111.009 108.800 -0.486 0.000 2.254 83 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.225 83 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.225 83 G C 1.232 176.039 174.900 -0.155 0.000 1.003 83 G CA 0.554 45.434 45.100 -0.368 0.000 0.622 83 G HN 1.822 nan 8.290 nan 0.000 0.507 84 G N -0.757 107.989 108.800 -0.090 0.000 2.157 84 G HA2 0.363 4.323 3.960 -0.000 0.000 0.248 84 G HA3 0.363 4.323 3.960 -0.000 0.000 0.248 84 G C 0.582 175.483 174.900 0.002 0.000 0.979 84 G CA 1.165 46.247 45.100 -0.030 0.000 0.650 84 G HN 2.545 nan 8.290 nan 0.000 0.529 85 A N -0.923 121.893 122.820 -0.007 0.000 2.606 85 A HA 0.724 5.044 4.320 -0.000 0.000 0.293 85 A C 0.824 178.412 177.584 0.006 0.000 1.082 85 A CA 0.551 52.608 52.037 0.034 0.000 0.685 85 A CB 0.218 19.221 19.000 0.004 0.000 1.284 85 A HN 1.143 nan 8.150 nan 0.000 0.408 86 H N 0.682 119.768 119.070 0.027 0.000 2.489 86 H HA -0.069 4.487 4.556 -0.001 0.000 0.293 86 H C 0.974 176.338 175.328 0.059 0.000 1.066 86 H CA 1.711 57.784 56.048 0.041 0.000 1.305 86 H CB -0.193 29.591 29.762 0.036 0.000 1.386 86 H HN 0.727 nan 8.280 nan 0.000 0.551 87 K N 0.380 120.334 120.400 -0.743 0.000 2.173 87 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 87 K C 2.125 178.670 176.600 -0.092 0.000 1.046 87 K CA 1.940 57.979 56.287 -0.414 0.000 0.929 87 K CB -0.124 32.220 32.500 -0.259 0.000 0.720 87 K HN 0.322 nan 8.250 nan 0.000 0.453 88 T N 1.521 116.045 114.554 -0.050 0.000 2.737 88 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 88 T C 1.494 176.264 174.700 0.116 0.000 1.040 88 T CA 1.343 63.469 62.100 0.044 0.000 1.142 88 T CB -0.270 68.628 68.868 0.049 0.000 0.861 88 T HN 0.266 nan 8.240 nan 0.000 0.456 89 N N 1.785 120.558 118.700 0.122 0.000 2.018 89 N HA -0.171 4.568 4.740 -0.000 0.000 0.196 89 N C 2.107 177.798 175.510 0.303 0.000 1.043 89 N CA 1.915 55.083 53.050 0.196 0.000 0.856 89 N CB -0.527 38.074 38.487 0.190 0.000 1.042 89 N HN 0.664 nan 8.380 nan 0.000 0.423 90 Q N 1.010 120.969 119.800 0.265 0.000 2.245 90 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 90 Q C 1.922 178.048 176.000 0.210 0.000 0.955 90 Q CA 1.134 57.126 55.803 0.314 0.000 0.870 90 Q CB -0.531 28.399 28.738 0.320 0.000 0.945 90 Q HN 0.300 nan 8.270 nan 0.000 0.461 91 V N -1.335 118.672 119.914 0.155 0.000 2.515 91 V HA -0.130 3.990 4.120 -0.000 0.000 0.250 91 V C 2.134 178.261 176.094 0.055 0.000 1.058 91 V CA 1.303 63.671 62.300 0.112 0.000 1.064 91 V CB -0.782 31.080 31.823 0.065 0.000 0.675 91 V HN 0.363 nan 8.190 nan 0.000 0.461 92 L N 1.257 122.524 121.223 0.072 0.000 2.056 92 L HA 0.046 4.385 4.340 -0.000 0.000 0.207 92 L C 2.865 179.598 176.870 -0.228 0.000 1.078 92 L CA 1.721 56.577 54.840 0.026 0.000 0.749 92 L CB -1.183 40.992 42.059 0.194 0.000 0.901 92 L HN 0.485 nan 8.230 nan 0.000 0.433 93 G N -1.077 107.404 108.800 -0.531 0.000 2.421 93 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 93 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 93 G C 1.498 176.058 174.900 -0.567 0.000 1.171 93 G CA 0.254 44.434 45.100 -1.534 0.000 0.775 93 G HN 0.348 nan 8.290 nan 0.000 0.543 94 Q N 0.077 119.853 119.800 -0.040 0.000 2.170 94 Q HA -0.007 4.332 4.340 -0.000 0.000 0.203 94 Q C 3.008 179.025 176.000 0.028 0.000 0.976 94 Q CA 1.057 56.963 55.803 0.172 0.000 0.858 94 Q CB -0.215 28.702 28.738 0.298 0.000 0.907 94 Q HN 0.490 nan 8.270 nan 0.000 0.433 95 A N 0.863 123.678 122.820 -0.007 0.000 1.933 95 A HA -0.140 4.179 4.320 -0.000 0.000 0.218 95 A C 2.038 179.594 177.584 -0.048 0.000 1.175 95 A CA 0.949 52.979 52.037 -0.013 0.000 0.628 95 A CB -0.567 18.413 19.000 -0.033 0.000 0.814 95 A HN 0.278 nan 8.150 nan 0.000 0.444 96 L N -0.696 120.461 121.223 -0.110 0.000 2.093 96 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 96 L C 2.513 179.466 176.870 0.140 0.000 1.085 96 L CA 0.792 55.579 54.840 -0.089 0.000 0.755 96 L CB -0.427 41.389 42.059 -0.404 0.000 0.904 96 L HN 0.384 nan 8.230 nan 0.000 0.435 97 L N -0.578 120.741 121.223 0.160 0.000 2.093 97 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 97 L C 2.876 179.722 176.870 -0.040 0.000 1.085 97 L CA 1.075 55.981 54.840 0.109 0.000 0.755 97 L CB -0.637 41.452 42.059 0.050 0.000 0.904 97 L HN 0.249 nan 8.230 nan 0.000 0.435 98 A N 0.356 123.098 122.820 -0.129 0.000 1.883 98 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 98 A C 2.286 179.884 177.584 0.024 0.000 1.186 98 A CA 1.799 53.791 52.037 -0.075 0.000 0.624 98 A CB -0.349 18.660 19.000 0.016 0.000 0.822 98 A HN 0.328 nan 8.150 nan 0.000 0.444 99 K N -0.949 119.467 120.400 0.027 0.000 2.148 99 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 99 K C 2.323 178.953 176.600 0.050 0.000 1.050 99 K CA 1.198 57.505 56.287 0.034 0.000 0.942 99 K CB -0.151 32.357 32.500 0.013 0.000 0.724 99 K HN 0.414 nan 8.250 nan 0.000 0.446 100 R N 0.864 121.409 120.500 0.074 0.000 2.120 100 R HA -0.016 4.323 4.340 -0.000 0.000 0.234 100 R C 1.768 178.097 176.300 0.048 0.000 1.123 100 R CA 1.210 57.358 56.100 0.079 0.000 0.975 100 R CB 0.014 30.379 30.300 0.109 0.000 0.866 100 R HN 0.179 nan 8.270 nan 0.000 0.446 101 M N -0.568 119.060 119.600 0.045 0.000 2.628 101 M HA 0.122 4.602 4.480 -0.000 0.000 0.232 101 M C 0.786 177.124 176.300 0.063 0.000 1.128 101 M CA 0.780 56.113 55.300 0.055 0.000 1.040 101 M CB 0.823 33.468 32.600 0.075 0.000 1.608 101 M HN 0.440 nan 8.290 nan 0.000 0.507 102 G N 1.831 110.664 108.800 0.054 0.000 2.147 102 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 102 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 102 G C -0.188 174.749 174.900 0.061 0.000 1.005 102 G CA 0.059 45.189 45.100 0.049 0.000 0.713 102 G HN 0.462 nan 8.290 nan 0.000 0.515 103 K N 0.039 120.486 120.400 0.079 0.000 2.110 103 K HA 0.599 4.919 4.320 -0.000 0.000 0.263 103 K C 1.076 177.725 176.600 0.081 0.000 0.975 103 K CA -0.013 56.335 56.287 0.102 0.000 0.895 103 K CB 1.487 34.085 32.500 0.164 0.000 1.060 103 K HN 0.358 nan 8.250 nan 0.000 0.448 104 S N 0.468 116.214 115.700 0.077 0.000 2.701 104 S HA 0.156 4.625 4.470 -0.000 0.000 0.242 104 S C -0.121 174.516 174.600 0.062 0.000 1.025 104 S CA -0.519 57.714 58.200 0.056 0.000 1.016 104 S CB 0.172 63.395 63.200 0.038 0.000 0.977 104 S HN 0.588 nan 8.310 nan 0.000 0.546 105 E N 0.852 121.109 120.200 0.094 0.000 2.288 105 E HA 0.573 4.923 4.350 -0.000 0.000 0.268 105 E C -1.356 175.320 176.600 0.126 0.000 0.885 105 E CA -0.880 55.577 56.400 0.095 0.000 0.767 105 E CB 1.669 31.430 29.700 0.102 0.000 1.220 105 E HN 0.155 nan 8.360 nan 0.000 0.427 106 I N 3.017 123.640 120.570 0.089 0.000 2.509 106 I HA 0.442 4.611 4.170 -0.000 0.000 0.293 106 I C -0.436 175.712 176.117 0.052 0.000 1.020 106 I CA -0.576 60.771 61.300 0.078 0.000 1.088 106 I CB 1.491 39.518 38.000 0.045 0.000 1.267 106 I HN 0.504 nan 8.210 nan 0.000 0.430 107 I N 4.666 125.265 120.570 0.049 0.000 2.474 107 I HA 0.769 4.939 4.170 -0.000 0.000 0.294 107 I C 0.002 176.185 176.117 0.110 0.000 1.005 107 I CA -0.375 60.993 61.300 0.113 0.000 1.113 107 I CB 2.087 40.208 38.000 0.201 0.000 1.289 107 I HN 0.708 nan 8.210 nan 0.000 0.436 108 A N 5.402 128.308 122.820 0.144 0.000 2.588 108 A HA 0.859 5.178 4.320 -0.000 0.000 0.290 108 A C -1.468 176.255 177.584 0.232 0.000 1.136 108 A CA -0.490 51.630 52.037 0.139 0.000 0.681 108 A CB 2.229 21.208 19.000 -0.035 0.000 1.282 108 A HN 0.665 nan 8.150 nan 0.000 0.421 109 E N 0.028 120.375 120.200 0.246 0.000 2.408 109 E HA 0.753 5.103 4.350 -0.000 0.000 0.275 109 E C -1.496 175.214 176.600 0.183 0.000 0.935 109 E CA -0.370 56.163 56.400 0.222 0.000 0.775 109 E CB 1.983 31.827 29.700 0.241 0.000 1.277 109 E HN 0.902 nan 8.360 nan 0.000 0.455 110 T N -0.270 114.361 114.554 0.127 0.000 2.840 110 T HA 0.624 4.974 4.350 -0.000 0.000 0.317 110 T C -0.169 174.576 174.700 0.074 0.000 1.401 110 T CA 0.192 62.356 62.100 0.106 0.000 1.028 110 T CB 1.316 70.234 68.868 0.084 0.000 1.317 110 T HN 0.555 nan 8.240 nan 0.000 0.495 111 G N 0.841 109.678 108.800 0.062 0.000 2.710 111 G HA2 0.453 4.413 3.960 -0.000 0.000 0.215 111 G HA3 0.453 4.413 3.960 -0.000 0.000 0.215 111 G C 1.629 176.556 174.900 0.045 0.000 1.345 111 G CA 0.723 45.853 45.100 0.050 0.000 0.812 111 G HN 0.986 nan 8.290 nan 0.000 0.606 112 A N -0.330 122.515 122.820 0.042 0.000 2.015 112 A HA 0.381 4.700 4.320 -0.000 0.000 0.219 112 A C 2.172 179.780 177.584 0.041 0.000 1.163 112 A CA 1.943 54.003 52.037 0.038 0.000 0.646 112 A CB -0.623 18.397 19.000 0.033 0.000 0.806 112 A HN 1.871 nan 8.150 nan 0.000 0.448 113 G N -1.744 107.082 108.800 0.043 0.000 2.232 113 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.226 113 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.226 113 G C 1.029 175.941 174.900 0.021 0.000 0.996 113 G CA 1.051 46.171 45.100 0.033 0.000 0.626 113 G HN 0.577 nan 8.290 nan 0.000 0.509 114 Q N 0.458 120.275 119.800 0.029 0.000 2.084 114 Q HA -0.048 4.292 4.340 -0.000 0.000 0.202 114 Q C 1.989 177.996 176.000 0.012 0.000 0.978 114 Q CA 2.673 58.484 55.803 0.013 0.000 0.844 114 Q CB -0.539 28.209 28.738 0.017 0.000 0.898 114 Q HN 0.787 nan 8.270 nan 0.000 0.426 115 H N -1.055 117.982 119.070 -0.054 0.000 2.423 115 H HA 0.081 4.636 4.556 -0.001 0.000 0.297 115 H C 1.655 176.951 175.328 -0.054 0.000 1.075 115 H CA 1.793 57.800 56.048 -0.069 0.000 1.342 115 H CB -0.438 29.277 29.762 -0.078 0.000 1.395 115 H HN 0.357 nan 8.280 nan 0.000 0.530 116 G N -0.153 108.572 108.800 -0.124 0.000 2.421 116 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 116 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 116 G C 1.827 176.633 174.900 -0.157 0.000 1.171 116 G CA 1.109 46.115 45.100 -0.157 0.000 0.775 116 G HN 0.372 nan 8.290 nan 0.000 0.543 117 V N 1.577 121.429 119.914 -0.104 0.000 2.343 117 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 117 V C 3.333 179.360 176.094 -0.112 0.000 1.051 117 V CA 2.050 64.296 62.300 -0.090 0.000 1.036 117 V CB -0.866 30.919 31.823 -0.063 0.000 0.654 117 V HN 0.479 nan 8.190 nan 0.000 0.451 118 A N -0.392 122.348 122.820 -0.135 0.000 1.902 118 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 118 A C 2.486 179.987 177.584 -0.139 0.000 1.181 118 A CA 2.275 54.241 52.037 -0.118 0.000 0.623 118 A CB -0.725 18.220 19.000 -0.092 0.000 0.818 118 A HN 0.510 nan 8.150 nan 0.000 0.443 119 S N -0.118 115.416 115.700 -0.275 0.000 2.368 119 S HA -0.041 4.429 4.470 -0.000 0.000 0.225 119 S C 2.288 176.811 174.600 -0.128 0.000 1.030 119 S CA 1.182 59.236 58.200 -0.244 0.000 0.999 119 S CB -0.452 62.520 63.200 -0.380 0.000 0.844 119 S HN 0.797 nan 8.310 nan 0.000 0.459 120 A N 1.949 124.697 122.820 -0.118 0.000 1.898 120 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 120 A C 2.192 179.755 177.584 -0.036 0.000 1.181 120 A CA 1.634 53.626 52.037 -0.075 0.000 0.620 120 A CB -0.764 18.189 19.000 -0.078 0.000 0.819 120 A HN 0.528 nan 8.150 nan 0.000 0.442 121 L N -1.645 119.570 121.223 -0.013 0.000 2.093 121 L HA 0.129 4.468 4.340 -0.000 0.000 0.208 121 L C 2.401 179.318 176.870 0.078 0.000 1.085 121 L CA 2.150 57.031 54.840 0.068 0.000 0.755 121 L CB -1.341 40.786 42.059 0.112 0.000 0.904 121 L HN 0.179 nan 8.230 nan 0.000 0.435 122 A N -0.076 122.767 122.820 0.039 0.000 1.898 122 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 122 A C 2.426 179.985 177.584 -0.041 0.000 1.181 122 A CA 1.914 53.952 52.037 0.002 0.000 0.620 122 A CB -1.014 17.989 19.000 0.006 0.000 0.819 122 A HN 0.554 nan 8.150 nan 0.000 0.442 123 S N -0.076 115.605 115.700 -0.032 0.000 2.383 123 S HA -0.010 4.460 4.470 -0.000 0.000 0.227 123 S C 2.296 176.873 174.600 -0.038 0.000 1.026 123 S CA 1.101 59.282 58.200 -0.032 0.000 0.981 123 S CB -0.434 62.749 63.200 -0.029 0.000 0.818 123 S HN 0.784 nan 8.310 nan 0.000 0.472 124 A N 1.447 124.248 122.820 -0.031 0.000 1.877 124 A HA -0.045 4.274 4.320 -0.000 0.000 0.216 124 A C 2.132 179.686 177.584 -0.051 0.000 1.186 124 A CA 1.404 53.424 52.037 -0.028 0.000 0.620 124 A CB -0.749 18.247 19.000 -0.006 0.000 0.822 124 A HN 0.421 nan 8.150 nan 0.000 0.443 125 L N -0.450 120.721 121.223 -0.087 0.000 2.046 125 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 125 L C 1.757 178.528 176.870 -0.166 0.000 1.077 125 L CA 1.760 56.487 54.840 -0.188 0.000 0.747 125 L CB -0.287 41.504 42.059 -0.447 0.000 0.896 125 L HN 0.369 nan 8.230 nan 0.000 0.432 126 L N -0.278 120.865 121.223 -0.134 0.000 2.629 126 L HA 0.321 4.660 4.340 -0.000 0.000 0.230 126 L C 1.145 177.977 176.870 -0.062 0.000 1.151 126 L CA 0.302 55.080 54.840 -0.104 0.000 0.924 126 L CB -0.750 41.249 42.059 -0.101 0.000 1.137 126 L HN 0.485 nan 8.230 nan 0.000 0.457 127 G N 1.262 110.030 108.800 -0.052 0.000 2.295 127 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 127 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 127 G C -0.167 174.722 174.900 -0.018 0.000 1.055 127 G CA 0.019 45.099 45.100 -0.032 0.000 0.922 127 G HN 0.273 nan 8.290 nan 0.000 0.503 128 L N -0.670 120.543 121.223 -0.016 0.000 2.334 128 L HA 0.483 4.823 4.340 -0.000 0.000 0.276 128 L C 0.661 177.531 176.870 -0.000 0.000 1.014 128 L CA -1.012 53.829 54.840 0.002 0.000 0.815 128 L CB 1.610 43.676 42.059 0.010 0.000 1.268 128 L HN 0.031 nan 8.230 nan 0.000 0.428 129 K N 2.089 122.495 120.400 0.010 0.000 2.310 129 K HA 0.222 4.542 4.320 -0.000 0.000 0.290 129 K C -0.727 175.875 176.600 0.003 0.000 1.077 129 K CA -0.273 56.016 56.287 0.004 0.000 0.922 129 K CB 0.869 33.376 32.500 0.012 0.000 1.057 129 K HN 0.460 nan 8.250 nan 0.000 0.479 130 C N 5.024 124.314 119.300 -0.018 0.000 2.295 130 C HA 0.434 4.894 4.460 -0.000 0.000 0.331 130 C C -0.234 174.721 174.990 -0.057 0.000 1.280 130 C CA -0.732 58.267 59.018 -0.031 0.000 1.746 130 C CB -0.424 27.289 27.740 -0.045 0.000 2.328 130 C HN 0.928 nan 8.230 nan 0.000 0.521 131 R N 5.649 126.107 120.500 -0.071 0.000 2.480 131 R HA 0.803 5.143 4.340 -0.000 0.000 0.306 131 R C -1.615 174.570 176.300 -0.192 0.000 0.958 131 R CA -0.696 55.313 56.100 -0.151 0.000 0.861 131 R CB 0.888 31.081 30.300 -0.178 0.000 1.171 131 R HN 0.664 nan 8.270 nan 0.000 0.445 132 I N 3.459 123.892 120.570 -0.229 0.000 2.418 132 I HA 0.292 4.461 4.170 -0.000 0.000 0.287 132 I C -0.865 175.125 176.117 -0.212 0.000 1.008 132 I CA -1.175 60.030 61.300 -0.158 0.000 1.104 132 I CB 1.332 39.281 38.000 -0.086 0.000 1.264 132 I HN 0.546 nan 8.210 nan 0.000 0.438 133 Y N 6.502 126.816 120.300 0.023 0.000 2.316 133 Y HA 0.560 5.110 4.550 -0.001 0.000 0.331 133 Y C 0.235 176.142 175.900 0.012 0.000 1.083 133 Y CA -0.190 57.917 58.100 0.012 0.000 1.206 133 Y CB 1.295 39.766 38.460 0.019 0.000 1.195 133 Y HN 0.486 nan 8.280 nan 0.000 0.497 134 M N 1.951 121.631 119.600 0.133 0.000 2.371 134 M HA 0.564 5.044 4.480 -0.000 0.000 0.287 134 M C -0.268 176.065 176.300 0.055 0.000 1.149 134 M CA -0.628 54.721 55.300 0.081 0.000 0.929 134 M CB 1.657 34.286 32.600 0.049 0.000 1.683 134 M HN 0.783 nan 8.290 nan 0.000 0.470 135 G N 1.814 110.644 108.800 0.049 0.000 2.380 135 G HA2 0.380 4.340 3.960 -0.000 0.000 0.242 135 G HA3 0.380 4.340 3.960 -0.000 0.000 0.242 135 G C 0.779 175.703 174.900 0.041 0.000 1.298 135 G CA 0.249 45.370 45.100 0.035 0.000 0.878 135 G HN 1.068 nan 8.290 nan 0.000 0.542 136 A N 2.605 125.456 122.820 0.051 0.000 1.917 136 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 136 A C 2.341 179.974 177.584 0.082 0.000 1.182 136 A CA 2.039 54.139 52.037 0.105 0.000 0.633 136 A CB -0.329 18.815 19.000 0.241 0.000 0.819 136 A HN 0.715 nan 8.150 nan 0.000 0.448 137 K N -0.548 119.892 120.400 0.068 0.000 2.057 137 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 137 K C 1.569 178.196 176.600 0.045 0.000 1.049 137 K CA 1.429 57.747 56.287 0.051 0.000 0.931 137 K CB -0.230 32.296 32.500 0.044 0.000 0.714 137 K HN 0.472 nan 8.250 nan 0.000 0.440 138 D N 0.501 120.928 120.400 0.045 0.000 2.117 138 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 138 D C 1.927 178.252 176.300 0.042 0.000 0.982 138 D CA 0.985 55.010 54.000 0.042 0.000 0.828 138 D CB -0.078 40.747 40.800 0.043 0.000 0.967 138 D HN -0.075 nan 8.370 nan 0.000 0.464 139 V N 1.136 121.077 119.914 0.046 0.000 2.688 139 V HA -0.214 3.905 4.120 -0.000 0.000 0.256 139 V C 2.285 178.404 176.094 0.042 0.000 1.084 139 V CA 1.483 63.810 62.300 0.046 0.000 1.103 139 V CB -0.326 31.527 31.823 0.051 0.000 0.688 139 V HN 0.074 nan 8.190 nan 0.000 0.480 140 E N 0.499 120.723 120.200 0.040 0.000 2.140 140 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 140 E C 2.278 178.890 176.600 0.020 0.000 0.973 140 E CA 0.894 57.311 56.400 0.028 0.000 0.829 140 E CB -0.065 29.653 29.700 0.029 0.000 0.781 140 E HN 0.511 nan 8.360 nan 0.000 0.466 141 R N -0.290 120.226 120.500 0.026 0.000 2.297 141 R HA 0.154 4.493 4.340 -0.000 0.000 0.197 141 R C 0.332 176.648 176.300 0.027 0.000 0.943 141 R CA 0.392 56.507 56.100 0.023 0.000 1.038 141 R CB 0.380 30.698 30.300 0.032 0.000 0.957 141 R HN 0.053 nan 8.270 nan 0.000 0.484 142 Q N -0.323 119.497 119.800 0.032 0.000 2.318 142 Q HA 0.196 4.536 4.340 -0.000 0.000 0.371 142 Q C 0.349 176.375 176.000 0.044 0.000 0.896 142 Q CA -0.041 55.786 55.803 0.040 0.000 1.134 142 Q CB 1.530 30.295 28.738 0.044 0.000 1.329 142 Q HN -0.012 nan 8.270 nan 0.000 0.413 143 S N 1.759 117.477 115.700 0.030 0.000 2.374 143 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 143 S C -0.769 173.872 174.600 0.068 0.000 1.037 143 S CA 1.456 59.676 58.200 0.033 0.000 1.024 143 S CB -0.215 62.980 63.200 -0.008 0.000 0.861 143 S HN 0.295 nan 8.310 nan 0.000 0.456 144 P HA -0.050 nan 4.420 nan 0.000 0.214 144 P C 0.890 178.268 177.300 0.129 0.000 1.163 144 P CA 1.294 64.457 63.100 0.105 0.000 0.883 144 P CB -0.152 31.603 31.700 0.093 0.000 0.788 145 N N -0.952 117.801 118.700 0.088 0.000 2.166 145 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 145 N C 1.541 177.088 175.510 0.063 0.000 1.019 145 N CA 0.632 53.720 53.050 0.063 0.000 0.856 145 N CB -0.386 38.127 38.487 0.044 0.000 0.993 145 N HN -0.093 nan 8.380 nan 0.000 0.426 146 V N 0.705 120.668 119.914 0.082 0.000 2.343 146 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 146 V C 1.812 177.980 176.094 0.123 0.000 1.051 146 V CA 1.432 63.781 62.300 0.081 0.000 1.036 146 V CB -0.605 31.269 31.823 0.084 0.000 0.654 146 V HN 0.289 nan 8.190 nan 0.000 0.451 147 F N 1.124 121.073 119.950 -0.002 0.000 2.186 147 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 147 F C 2.520 178.319 175.800 -0.002 0.000 1.090 147 F CA 1.439 59.438 58.000 -0.001 0.000 1.307 147 F CB -0.340 38.661 39.000 0.002 0.000 1.019 147 F HN -0.014 nan 8.300 nan 0.000 0.489 148 R N -0.448 120.048 120.500 -0.007 0.000 2.073 148 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 148 R C 2.307 178.529 176.300 -0.131 0.000 1.134 148 R CA 2.022 58.064 56.100 -0.097 0.000 0.952 148 R CB -0.508 29.781 30.300 -0.018 0.000 0.850 148 R HN 0.340 nan 8.270 nan 0.000 0.433 149 M N -0.193 119.359 119.600 -0.080 0.000 2.080 149 M HA -0.187 4.293 4.480 -0.000 0.000 0.260 149 M C 2.293 178.527 176.300 -0.109 0.000 1.068 149 M CA 1.757 57.008 55.300 -0.082 0.000 1.109 149 M CB -0.236 32.331 32.600 -0.055 0.000 1.342 149 M HN 0.088 nan 8.290 nan 0.000 0.405 150 R N 0.135 120.558 120.500 -0.128 0.000 2.092 150 R HA -0.027 4.312 4.340 -0.000 0.000 0.231 150 R C 2.141 178.309 176.300 -0.220 0.000 1.119 150 R CA 1.005 57.021 56.100 -0.140 0.000 0.970 150 R CB -0.412 29.836 30.300 -0.086 0.000 0.864 150 R HN 0.381 nan 8.270 nan 0.000 0.440 151 L N 0.329 121.328 121.223 -0.373 0.000 2.079 151 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 151 L C 2.012 178.772 176.870 -0.184 0.000 1.081 151 L CA 1.272 55.892 54.840 -0.366 0.000 0.752 151 L CB -0.114 41.670 42.059 -0.458 0.000 0.896 151 L HN 0.241 nan 8.230 nan 0.000 0.433 152 M N -0.930 118.585 119.600 -0.142 0.000 2.581 152 M HA 0.144 4.624 4.480 -0.000 0.000 0.224 152 M C 1.248 177.509 176.300 -0.066 0.000 1.171 152 M CA 0.625 55.877 55.300 -0.080 0.000 0.993 152 M CB 0.186 32.753 32.600 -0.055 0.000 1.685 152 M HN 0.388 nan 8.290 nan 0.000 0.479 153 G N 0.724 109.477 108.800 -0.078 0.000 2.179 153 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 153 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 153 G C 0.203 175.070 174.900 -0.056 0.000 0.977 153 G CA 0.162 45.226 45.100 -0.059 0.000 0.641 153 G HN 0.687 nan 8.290 nan 0.000 0.533 154 A N -0.047 122.734 122.820 -0.065 0.000 2.371 154 A HA 0.638 4.958 4.320 -0.000 0.000 0.257 154 A C 0.443 177.986 177.584 -0.068 0.000 1.089 154 A CA 0.514 52.511 52.037 -0.066 0.000 0.794 154 A CB 0.511 19.466 19.000 -0.075 0.000 1.029 154 A HN 0.729 nan 8.150 nan 0.000 0.488 155 E N 2.014 122.168 120.200 -0.076 0.000 2.089 155 E HA 0.432 4.782 4.350 -0.000 0.000 0.284 155 E C -1.325 175.208 176.600 -0.113 0.000 1.023 155 E CA -0.452 55.899 56.400 -0.082 0.000 0.819 155 E CB 0.723 30.372 29.700 -0.085 0.000 1.076 155 E HN 0.347 nan 8.360 nan 0.000 0.396 156 V N 7.184 127.048 119.914 -0.083 0.000 2.385 156 V HA 0.243 4.362 4.120 -0.000 0.000 0.269 156 V C 0.233 176.273 176.094 -0.090 0.000 1.043 156 V CA -0.391 61.858 62.300 -0.084 0.000 0.906 156 V CB 0.720 32.522 31.823 -0.035 0.000 0.995 156 V HN 0.669 nan 8.190 nan 0.000 0.467 157 I N 7.962 128.439 120.570 -0.154 0.000 2.306 157 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 157 I C -2.407 173.685 176.117 -0.041 0.000 1.036 157 I CA -1.927 59.298 61.300 -0.125 0.000 1.221 157 I CB 1.774 39.607 38.000 -0.277 0.000 1.385 157 I HN 0.408 nan 8.210 nan 0.000 0.472 158 P HA 0.081 nan 4.420 nan 0.000 0.276 158 P C -0.632 176.491 177.300 -0.295 0.000 1.243 158 P CA -0.234 62.810 63.100 -0.093 0.000 0.768 158 P CB 0.905 32.595 31.700 -0.016 0.000 0.856 159 V N 2.296 122.070 119.914 -0.235 0.000 2.357 159 V HA 0.341 4.460 4.120 -0.000 0.000 0.284 159 V C 0.670 176.592 176.094 -0.286 0.000 1.018 159 V CA -0.184 61.951 62.300 -0.276 0.000 0.841 159 V CB 0.835 32.635 31.823 -0.039 0.000 0.991 159 V HN 0.534 nan 8.190 nan 0.000 0.437 160 H N 2.770 121.870 119.070 0.050 0.000 2.535 160 H HA 0.106 4.662 4.556 -0.001 0.000 0.273 160 H C 1.640 176.983 175.328 0.026 0.000 0.983 160 H CA 0.895 56.964 56.048 0.035 0.000 1.238 160 H CB -0.029 29.751 29.762 0.030 0.000 1.412 160 H HN 0.833 nan 8.280 nan 0.000 0.562 161 S N 0.880 116.631 115.700 0.085 0.000 2.561 161 S HA 0.218 4.687 4.470 -0.000 0.000 0.294 161 S C 1.225 175.848 174.600 0.039 0.000 1.294 161 S CA 0.212 58.445 58.200 0.055 0.000 1.055 161 S CB 0.495 63.709 63.200 0.024 0.000 0.819 161 S HN 0.768 nan 8.310 nan 0.000 0.503 162 G N 2.434 111.253 108.800 0.031 0.000 2.633 162 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 162 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 162 G C 0.528 175.442 174.900 0.023 0.000 1.310 162 G CA 0.343 45.454 45.100 0.018 0.000 0.914 162 G HN 2.332 nan 8.290 nan 0.000 0.569 163 S N -0.084 115.623 115.700 0.011 0.000 3.048 163 S HA 0.434 4.904 4.470 -0.000 0.000 0.254 163 S C 1.776 176.389 174.600 0.022 0.000 1.084 163 S CA 1.098 59.305 58.200 0.013 0.000 1.195 163 S CB -0.577 62.623 63.200 -0.000 0.000 0.870 163 S HN 2.528 nan 8.310 nan 0.000 0.483 164 A N 0.453 123.292 122.820 0.032 0.000 2.544 164 A HA -0.198 4.122 4.320 -0.000 0.000 0.310 164 A C 1.041 178.644 177.584 0.031 0.000 1.484 164 A CA 1.378 53.437 52.037 0.037 0.000 0.916 164 A CB -2.436 16.603 19.000 0.064 0.000 0.976 164 A HN 0.925 nan 8.150 nan 0.000 0.415 165 T N -1.945 112.621 114.554 0.020 0.000 2.833 165 T HA 0.439 4.788 4.350 -0.000 0.000 0.292 165 T C 1.623 176.335 174.700 0.021 0.000 1.031 165 T CA 0.109 62.221 62.100 0.018 0.000 0.937 165 T CB 0.193 69.064 68.868 0.005 0.000 1.256 165 T HN 1.307 nan 8.240 nan 0.000 0.551 166 L N 0.737 121.973 121.223 0.022 0.000 2.201 166 L HA 0.135 4.474 4.340 -0.000 0.000 0.212 166 L C 2.384 179.265 176.870 0.018 0.000 1.105 166 L CA 1.865 56.722 54.840 0.029 0.000 0.775 166 L CB -1.176 40.903 42.059 0.033 0.000 0.913 166 L HN 0.801 nan 8.230 nan 0.000 0.440 167 K N -0.717 119.689 120.400 0.009 0.000 2.281 167 K HA -0.171 4.148 4.320 -0.000 0.000 0.203 167 K C 1.086 177.704 176.600 0.030 0.000 1.046 167 K CA 1.661 57.965 56.287 0.029 0.000 0.938 167 K CB -0.635 31.878 32.500 0.021 0.000 0.737 167 K HN 0.475 nan 8.250 nan 0.000 0.458 168 D N 1.058 121.466 120.400 0.013 0.000 2.249 168 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 168 D C 1.712 178.000 176.300 -0.020 0.000 0.962 168 D CA 1.160 55.160 54.000 0.000 0.000 0.860 168 D CB 0.282 41.084 40.800 0.003 0.000 0.955 168 D HN 0.459 nan 8.370 nan 0.000 0.505 169 A N 0.009 122.831 122.820 0.003 0.000 2.115 169 A HA 0.018 4.338 4.320 -0.000 0.000 0.211 169 A C 2.274 179.857 177.584 -0.002 0.000 1.169 169 A CA 0.009 52.053 52.037 0.012 0.000 0.787 169 A CB -0.478 18.586 19.000 0.107 0.000 0.858 169 A HN 0.229 nan 8.150 nan 0.000 0.474 170 C N -0.067 119.242 119.300 0.015 0.000 2.446 170 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 170 C C 2.692 177.673 174.990 -0.015 0.000 1.275 170 C CA 1.483 60.520 59.018 0.031 0.000 1.727 170 C CB -1.057 26.675 27.740 -0.013 0.000 2.010 170 C HN 0.760 nan 8.230 nan 0.000 0.486 171 N N 0.780 119.467 118.700 -0.022 0.000 2.207 171 N HA -0.103 4.636 4.740 -0.000 0.000 0.182 171 N C 1.685 177.106 175.510 -0.148 0.000 1.020 171 N CA 1.463 54.489 53.050 -0.040 0.000 0.858 171 N CB -0.452 38.038 38.487 0.005 0.000 0.991 171 N HN 0.415 nan 8.380 nan 0.000 0.427 172 E N 0.518 120.577 120.200 -0.235 0.000 2.118 172 E HA -0.023 4.327 4.350 -0.000 0.000 0.195 172 E C 1.720 177.885 176.600 -0.725 0.000 0.992 172 E CA 1.326 57.441 56.400 -0.475 0.000 0.804 172 E CB -0.503 28.847 29.700 -0.583 0.000 0.741 172 E HN 0.430 nan 8.360 nan 0.000 0.458 173 A N 0.058 122.549 122.820 -0.548 0.000 1.898 173 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 173 A C 2.275 179.717 177.584 -0.237 0.000 1.181 173 A CA 1.251 53.104 52.037 -0.306 0.000 0.620 173 A CB -0.640 18.340 19.000 -0.032 0.000 0.819 173 A HN 0.306 nan 8.150 nan 0.000 0.442 174 L N -1.129 119.931 121.223 -0.272 0.000 2.083 174 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 174 L C 2.847 179.721 176.870 0.005 0.000 1.083 174 L CA 1.381 56.141 54.840 -0.135 0.000 0.752 174 L CB -0.478 41.516 42.059 -0.108 0.000 0.899 174 L HN 0.346 nan 8.230 nan 0.000 0.433 175 R N -0.189 120.278 120.500 -0.055 0.000 2.081 175 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 175 R C 2.104 178.422 176.300 0.030 0.000 1.131 175 R CA 1.635 57.722 56.100 -0.021 0.000 0.960 175 R CB -0.427 29.836 30.300 -0.061 0.000 0.856 175 R HN 0.326 nan 8.270 nan 0.000 0.436 176 D N -0.010 120.404 120.400 0.024 0.000 2.084 176 D HA -0.217 4.423 4.640 -0.000 0.000 0.194 176 D C 1.631 178.073 176.300 0.237 0.000 0.990 176 D CA 1.022 55.101 54.000 0.132 0.000 0.826 176 D CB -0.213 40.712 40.800 0.208 0.000 0.971 176 D HN 0.194 nan 8.370 nan 0.000 0.453 177 W N 1.925 123.247 121.300 0.036 0.000 2.342 177 W HA -0.201 4.459 4.660 -0.000 0.000 0.297 177 W C 2.750 179.374 176.519 0.176 0.000 1.213 177 W CA 2.853 60.256 57.345 0.096 0.000 1.251 177 W CB -0.884 28.585 29.460 0.016 0.000 1.136 177 W HN 0.135 nan 8.180 nan 0.000 0.526 178 S N -1.157 114.630 115.700 0.145 0.000 2.419 178 S HA -0.062 4.407 4.470 -0.000 0.000 0.235 178 S C 1.846 176.526 174.600 0.132 0.000 1.019 178 S CA 1.358 59.588 58.200 0.050 0.000 0.982 178 S CB -0.909 62.305 63.200 0.023 0.000 0.789 178 S HN 0.282 nan 8.310 nan 0.000 0.490 179 G N 0.140 108.996 108.800 0.093 0.000 3.324 179 G HA2 0.382 4.342 3.960 -0.000 0.000 0.251 179 G HA3 0.382 4.342 3.960 -0.000 0.000 0.251 179 G C 0.734 175.625 174.900 -0.016 0.000 1.072 179 G CA 0.306 45.422 45.100 0.027 0.000 0.787 179 G HN 0.756 nan 8.290 nan 0.000 0.537 180 S N -0.845 114.875 115.700 0.033 0.000 2.911 180 S HA 0.050 4.520 4.470 -0.000 0.000 0.261 180 S C 1.569 176.215 174.600 0.076 0.000 1.021 180 S CA -0.014 58.210 58.200 0.040 0.000 1.222 180 S CB -0.739 62.549 63.200 0.146 0.000 1.171 180 S HN 0.444 nan 8.310 nan 0.000 0.669 181 Y N 2.174 122.475 120.300 0.002 0.000 2.465 181 Y HA 0.160 4.709 4.550 -0.001 0.000 0.289 181 Y C 1.574 177.519 175.900 0.075 0.000 1.150 181 Y CA 1.117 59.205 58.100 -0.020 0.000 1.293 181 Y CB -0.854 37.254 38.460 -0.586 0.000 0.977 181 Y HN 0.320 nan 8.280 nan 0.000 0.556 182 E N 0.395 120.412 120.200 -0.305 0.000 2.152 182 E HA -0.100 4.249 4.350 -0.000 0.000 0.192 182 E C 1.589 178.203 176.600 0.023 0.000 0.983 182 E CA 1.673 57.978 56.400 -0.157 0.000 0.818 182 E CB -0.088 29.452 29.700 -0.266 0.000 0.758 182 E HN 0.743 nan 8.360 nan 0.000 0.467 183 T N -2.854 111.734 114.554 0.056 0.000 3.003 183 T HA 0.499 4.849 4.350 -0.000 0.000 0.261 183 T C 0.268 175.068 174.700 0.167 0.000 1.003 183 T CA -0.152 62.005 62.100 0.095 0.000 0.917 183 T CB 0.863 69.764 68.868 0.055 0.000 1.084 183 T HN 0.092 nan 8.240 nan 0.000 0.522 184 A N 1.138 124.116 122.820 0.262 0.000 2.386 184 A HA 0.716 5.035 4.320 -0.000 0.000 0.311 184 A C -1.348 176.555 177.584 0.531 0.000 1.068 184 A CA -0.761 51.477 52.037 0.334 0.000 0.743 184 A CB 1.143 20.327 19.000 0.308 0.000 1.258 184 A HN 0.535 nan 8.150 nan 0.000 0.429 185 H N 0.724 119.970 119.070 0.294 0.000 2.457 185 H HA 0.529 5.085 4.556 -0.001 0.000 0.335 185 H C -1.596 173.710 175.328 -0.037 0.000 1.115 185 H CA -0.569 55.631 56.048 0.253 0.000 1.219 185 H CB 0.917 30.785 29.762 0.177 0.000 1.471 185 H HN 0.590 nan 8.280 nan 0.000 0.491 186 Y N 5.839 125.332 120.300 -1.345 0.000 2.452 186 Y HA 0.199 4.749 4.550 -0.000 0.000 0.348 186 Y C -0.393 174.854 175.900 -1.088 0.000 0.985 186 Y CA -0.967 56.351 58.100 -1.303 0.000 1.214 186 Y CB 0.346 37.619 38.460 -1.978 0.000 1.136 186 Y HN 0.758 nan 8.280 nan 0.000 0.523 187 M N 8.959 128.016 119.600 -0.905 0.000 2.725 187 M HA 0.242 4.722 4.480 -0.000 0.000 0.322 187 M C -1.163 174.720 176.300 -0.694 0.000 1.393 187 M CA -0.351 54.630 55.300 -0.531 0.000 1.452 187 M CB -0.252 32.273 32.600 -0.126 0.000 1.242 187 M HN 0.768 nan 8.290 nan 0.000 0.487 188 L N 3.122 123.689 121.223 -1.093 0.000 2.485 188 L HA 0.191 4.531 4.340 -0.000 0.000 0.275 188 L C 1.267 177.777 176.870 -0.600 0.000 1.207 188 L CA 0.285 54.516 54.840 -1.016 0.000 0.855 188 L CB 0.985 42.294 42.059 -1.250 0.000 1.114 188 L HN 0.800 nan 8.230 nan 0.000 0.485 189 G N 1.882 110.215 108.800 -0.779 0.000 3.042 189 G HA2 0.071 4.030 3.960 -0.000 0.000 0.212 189 G HA3 0.071 4.030 3.960 -0.000 0.000 0.212 189 G C 0.361 174.920 174.900 -0.568 0.000 1.166 189 G CA 0.576 44.957 45.100 -1.198 0.000 0.767 189 G HN 0.584 nan 8.290 nan 0.000 0.546 190 T N -1.815 112.516 114.554 -0.371 0.000 2.754 190 T HA 0.525 4.875 4.350 -0.000 0.000 0.296 190 T C -0.632 173.978 174.700 -0.149 0.000 1.205 190 T CA 0.225 62.174 62.100 -0.253 0.000 1.009 190 T CB 1.218 69.852 68.868 -0.390 0.000 1.368 190 T HN 0.215 nan 8.240 nan 0.000 0.509 191 A N 1.190 123.955 122.820 -0.091 0.000 3.074 191 A HA 0.707 5.027 4.320 -0.000 0.000 0.251 191 A C 0.542 178.112 177.584 -0.022 0.000 1.695 191 A CA 0.432 52.443 52.037 -0.043 0.000 1.343 191 A CB -1.584 17.398 19.000 -0.029 0.000 1.078 191 A HN 1.149 nan 8.150 nan 0.000 0.644 192 A N -0.764 122.047 122.820 -0.015 0.000 2.535 192 A HA 0.971 5.291 4.320 -0.000 0.000 0.296 192 A C 0.478 178.057 177.584 -0.009 0.000 1.248 192 A CA -0.075 52.003 52.037 0.068 0.000 0.686 192 A CB 0.180 19.284 19.000 0.173 0.000 1.315 192 A HN 2.310 nan 8.150 nan 0.000 0.460 193 G N -1.376 107.366 108.800 -0.097 0.000 2.698 193 G HA2 0.082 4.041 3.960 -0.000 0.000 0.225 193 G HA3 0.082 4.041 3.960 -0.000 0.000 0.225 193 G C -3.068 171.703 174.900 -0.214 0.000 1.345 193 G CA -0.221 44.501 45.100 -0.630 0.000 0.871 193 G HN 1.014 nan 8.290 nan 0.000 0.540 194 P HA 0.276 nan 4.420 nan 0.000 0.275 194 P C -0.177 177.184 177.300 0.100 0.000 1.228 194 P CA -0.050 63.058 63.100 0.013 0.000 0.786 194 P CB 0.799 32.514 31.700 0.026 0.000 0.927 195 H N 4.612 123.653 119.070 -0.049 0.000 2.948 195 H HA 0.040 4.596 4.556 -0.001 0.000 0.351 195 H C -1.370 173.892 175.328 -0.111 0.000 1.079 195 H CA -0.657 55.335 56.048 -0.093 0.000 1.407 195 H CB 0.310 29.975 29.762 -0.161 0.000 1.373 195 H HN 0.269 nan 8.280 nan 0.000 0.605 196 P HA -0.048 nan 4.420 nan 0.000 0.257 196 P C 0.391 177.322 177.300 -0.615 0.000 1.325 196 P CA 0.426 62.870 63.100 -1.092 0.000 0.850 196 P CB 0.006 31.065 31.700 -1.069 0.000 1.324 197 Y N 1.636 121.759 120.300 -0.294 0.000 2.128 197 Y HA -0.115 4.434 4.550 -0.001 0.000 0.284 197 Y C -0.195 175.584 175.900 -0.202 0.000 1.154 197 Y CA 2.072 60.022 58.100 -0.250 0.000 1.149 197 Y CB -2.485 35.853 38.460 -0.202 0.000 0.976 197 Y HN 0.174 nan 8.280 nan 0.000 0.505 198 P HA -0.131 nan 4.420 nan 0.000 0.218 198 P C 1.490 178.797 177.300 0.011 0.000 1.148 198 P CA 2.273 65.402 63.100 0.048 0.000 0.822 198 P CB -0.052 31.740 31.700 0.154 0.000 0.784 199 T N -0.916 113.642 114.554 0.006 0.000 2.812 199 T HA -0.019 4.331 4.350 -0.000 0.000 0.264 199 T C 1.763 176.246 174.700 -0.362 0.000 1.042 199 T CA 0.881 62.954 62.100 -0.045 0.000 1.140 199 T CB -0.760 68.106 68.868 -0.003 0.000 0.870 199 T HN 0.046 nan 8.240 nan 0.000 0.445 200 I N 0.967 121.101 120.570 -0.726 0.000 2.179 200 I HA -0.155 4.014 4.170 -0.000 0.000 0.242 200 I C 2.449 178.193 176.117 -0.623 0.000 1.088 200 I CA 1.001 61.609 61.300 -1.153 0.000 1.357 200 I CB -0.419 36.886 38.000 -1.158 0.000 1.051 200 I HN 0.080 nan 8.210 nan 0.000 0.409 201 V N 0.931 120.687 119.914 -0.264 0.000 2.407 201 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 201 V C 2.622 178.730 176.094 0.023 0.000 1.055 201 V CA 1.952 64.228 62.300 -0.041 0.000 1.049 201 V CB -0.866 30.955 31.823 -0.005 0.000 0.662 201 V HN 0.441 nan 8.190 nan 0.000 0.455 202 R N 0.163 120.649 120.500 -0.023 0.000 2.070 202 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 202 R C 2.282 178.646 176.300 0.106 0.000 1.137 202 R CA 1.742 57.863 56.100 0.036 0.000 0.945 202 R CB -0.220 30.090 30.300 0.016 0.000 0.845 202 R HN 0.449 nan 8.270 nan 0.000 0.430 203 E N 0.025 120.271 120.200 0.078 0.000 2.153 203 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 203 E C 1.541 178.408 176.600 0.444 0.000 0.988 203 E CA 0.868 57.396 56.400 0.214 0.000 0.811 203 E CB -0.105 29.752 29.700 0.261 0.000 0.746 203 E HN 0.350 nan 8.360 nan 0.000 0.466 204 F N 0.371 120.479 119.950 0.263 0.000 2.797 204 F HA 0.097 4.624 4.527 -0.001 0.000 0.302 204 F C 1.746 177.732 175.800 0.310 0.000 1.130 204 F CA 0.386 58.604 58.000 0.364 0.000 1.387 204 F CB 0.226 39.382 39.000 0.260 0.000 1.107 204 F HN -0.055 nan 8.300 nan 0.000 0.577 205 Q N -1.086 118.942 119.800 0.379 0.000 2.164 205 Q HA 0.143 4.482 4.340 -0.000 0.000 0.226 205 Q C 2.068 178.183 176.000 0.191 0.000 0.813 205 Q CA -0.054 55.905 55.803 0.261 0.000 0.978 205 Q CB 0.326 29.192 28.738 0.214 0.000 1.149 205 Q HN 0.321 nan 8.270 nan 0.000 0.489 206 R N 1.516 122.138 120.500 0.203 0.000 2.159 206 R HA -0.096 4.243 4.340 -0.000 0.000 0.237 206 R C 2.117 178.476 176.300 0.099 0.000 1.131 206 R CA 1.242 57.428 56.100 0.144 0.000 0.982 206 R CB 0.076 30.471 30.300 0.157 0.000 0.868 206 R HN 0.184 nan 8.270 nan 0.000 0.453 207 M N -0.547 119.111 119.600 0.098 0.000 2.358 207 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 207 M C 1.644 177.971 176.300 0.044 0.000 1.064 207 M CA 1.545 56.870 55.300 0.042 0.000 1.093 207 M CB -0.864 31.735 32.600 -0.003 0.000 1.401 207 M HN 0.119 nan 8.290 nan 0.000 0.440 208 I N 1.496 122.110 120.570 0.074 0.000 2.127 208 I HA -0.186 3.984 4.170 -0.000 0.000 0.241 208 I C 2.829 179.005 176.117 0.098 0.000 1.075 208 I CA 1.626 62.976 61.300 0.084 0.000 1.334 208 I CB -1.162 36.893 38.000 0.093 0.000 1.040 208 I HN 0.435 nan 8.210 nan 0.000 0.405 209 G N 0.082 108.944 108.800 0.103 0.000 2.408 209 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.217 209 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.217 209 G C 1.507 176.349 174.900 -0.097 0.000 1.150 209 G CA 0.419 45.581 45.100 0.102 0.000 0.776 209 G HN 0.404 nan 8.290 nan 0.000 0.542 210 E N 0.446 120.594 120.200 -0.087 0.000 2.051 210 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 210 E C 2.414 178.975 176.600 -0.065 0.000 0.991 210 E CA 1.157 57.489 56.400 -0.113 0.000 0.799 210 E CB -0.102 29.565 29.700 -0.054 0.000 0.748 210 E HN 0.551 nan 8.360 nan 0.000 0.449 211 E N 0.091 120.282 120.200 -0.014 0.000 2.072 211 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 211 E C 2.191 178.807 176.600 0.026 0.000 0.985 211 E CA 1.423 57.825 56.400 0.003 0.000 0.801 211 E CB -0.050 29.658 29.700 0.014 0.000 0.750 211 E HN 0.159 nan 8.360 nan 0.000 0.452 212 T N 1.322 115.921 114.554 0.074 0.000 2.720 212 T HA -0.227 4.123 4.350 -0.000 0.000 0.268 212 T C 1.812 176.614 174.700 0.169 0.000 1.037 212 T CA 1.605 63.789 62.100 0.139 0.000 1.144 212 T CB -0.151 68.878 68.868 0.269 0.000 0.864 212 T HN 0.136 nan 8.240 nan 0.000 0.444 213 K N 1.018 121.505 120.400 0.146 0.000 2.026 213 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 213 K C 2.534 179.158 176.600 0.040 0.000 1.048 213 K CA 1.320 57.676 56.287 0.115 0.000 0.929 213 K CB -0.356 32.018 32.500 -0.210 0.000 0.713 213 K HN 0.274 nan 8.250 nan 0.000 0.439 214 A N 1.064 123.881 122.820 -0.005 0.000 1.902 214 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 214 A C 2.045 179.622 177.584 -0.012 0.000 1.181 214 A CA 1.626 53.656 52.037 -0.011 0.000 0.623 214 A CB -0.550 18.439 19.000 -0.017 0.000 0.818 214 A HN 0.513 nan 8.150 nan 0.000 0.443 215 Q N -1.312 118.480 119.800 -0.014 0.000 2.079 215 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 215 Q C 2.008 177.950 176.000 -0.097 0.000 0.974 215 Q CA 1.390 57.170 55.803 -0.039 0.000 0.840 215 Q CB -0.271 28.449 28.738 -0.029 0.000 0.898 215 Q HN 0.640 nan 8.270 nan 0.000 0.430 216 I N 0.442 120.945 120.570 -0.112 0.000 2.439 216 I HA -0.196 3.973 4.170 -0.000 0.000 0.251 216 I C 1.740 177.794 176.117 -0.105 0.000 1.139 216 I CA 1.078 62.257 61.300 -0.203 0.000 1.438 216 I CB 0.022 37.922 38.000 -0.166 0.000 1.085 216 I HN 0.152 nan 8.210 nan 0.000 0.427 217 L N -0.102 121.100 121.223 -0.035 0.000 2.056 217 L HA -0.204 4.135 4.340 -0.000 0.000 0.207 217 L C 2.179 179.038 176.870 -0.019 0.000 1.078 217 L CA 1.822 56.654 54.840 -0.014 0.000 0.749 217 L CB -0.700 41.362 42.059 0.005 0.000 0.901 217 L HN 0.286 nan 8.230 nan 0.000 0.433 218 D N 0.147 120.533 120.400 -0.024 0.000 2.117 218 D HA -0.192 4.448 4.640 -0.000 0.000 0.197 218 D C 2.096 178.390 176.300 -0.011 0.000 0.987 218 D CA 1.459 55.450 54.000 -0.014 0.000 0.829 218 D CB 0.200 40.994 40.800 -0.011 0.000 0.961 218 D HN 0.135 nan 8.370 nan 0.000 0.460 219 K N -0.676 119.704 120.400 -0.033 0.000 2.186 219 K HA 0.054 4.374 4.320 -0.000 0.000 0.202 219 K C 1.424 178.035 176.600 0.019 0.000 1.052 219 K CA 0.756 57.041 56.287 -0.003 0.000 0.965 219 K CB 0.327 32.815 32.500 -0.020 0.000 0.746 219 K HN 0.101 nan 8.250 nan 0.000 0.457 220 E N -0.882 119.306 120.200 -0.020 0.000 2.514 220 E HA 0.085 4.435 4.350 -0.000 0.000 0.215 220 E C 0.753 177.357 176.600 0.007 0.000 0.946 220 E CA 0.434 56.841 56.400 0.011 0.000 1.038 220 E CB 1.439 31.140 29.700 0.002 0.000 1.069 220 E HN 0.373 nan 8.360 nan 0.000 0.503 221 G N 3.047 111.846 108.800 -0.002 0.000 2.153 221 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 221 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 221 G C 0.310 175.214 174.900 0.007 0.000 0.994 221 G CA 1.074 46.177 45.100 0.005 0.000 0.698 221 G HN 0.356 nan 8.290 nan 0.000 0.521 222 R N -1.845 118.657 120.500 0.004 0.000 2.741 222 R HA 0.682 5.021 4.340 -0.000 0.000 0.276 222 R C -0.641 175.666 176.300 0.012 0.000 1.028 222 R CA -1.278 54.828 56.100 0.011 0.000 0.865 222 R CB 0.593 30.898 30.300 0.009 0.000 1.268 222 R HN 0.176 nan 8.270 nan 0.000 0.475 223 L N 0.732 121.972 121.223 0.027 0.000 2.456 223 L HA 0.471 4.811 4.340 -0.000 0.000 0.257 223 L C -1.940 174.909 176.870 -0.035 0.000 1.162 223 L CA -2.214 52.648 54.840 0.037 0.000 0.808 223 L CB 0.585 42.697 42.059 0.088 0.000 1.136 223 L HN 0.464 nan 8.230 nan 0.000 0.466 224 P HA 0.064 nan 4.420 nan 0.000 0.272 224 P C -0.353 176.870 177.300 -0.128 0.000 1.230 224 P CA -0.311 62.707 63.100 -0.137 0.000 0.788 224 P CB 0.621 32.178 31.700 -0.238 0.000 0.949 225 D N -0.185 120.162 120.400 -0.089 0.000 2.234 225 D HA 0.128 4.767 4.640 -0.000 0.000 0.205 225 D C 0.440 176.673 176.300 -0.112 0.000 0.962 225 D CA 1.118 55.071 54.000 -0.079 0.000 0.855 225 D CB 0.295 41.066 40.800 -0.049 0.000 0.951 225 D HN 0.411 nan 8.370 nan 0.000 0.500 226 A N 0.015 122.754 122.820 -0.135 0.000 2.594 226 A HA 0.476 4.796 4.320 -0.000 0.000 0.296 226 A C -1.091 176.396 177.584 -0.162 0.000 1.056 226 A CA -0.766 51.177 52.037 -0.157 0.000 0.693 226 A CB 1.339 20.282 19.000 -0.095 0.000 1.278 226 A HN -0.054 nan 8.150 nan 0.000 0.408 227 V N -0.290 119.511 119.914 -0.189 0.000 2.555 227 V HA 0.896 5.015 4.120 -0.000 0.000 0.302 227 V C -0.543 175.584 176.094 0.055 0.000 1.038 227 V CA -0.654 61.592 62.300 -0.090 0.000 0.887 227 V CB 1.101 32.840 31.823 -0.140 0.000 0.991 227 V HN 0.698 nan 8.190 nan 0.000 0.434 228 I N 3.957 124.590 120.570 0.105 0.000 2.465 228 I HA 0.904 5.073 4.170 -0.000 0.000 0.291 228 I C 0.138 176.332 176.117 0.128 0.000 1.014 228 I CA -0.691 60.691 61.300 0.138 0.000 1.093 228 I CB 1.948 40.017 38.000 0.116 0.000 1.267 228 I HN 0.994 nan 8.210 nan 0.000 0.431 229 A N 4.273 127.161 122.820 0.113 0.000 2.549 229 A HA 0.685 5.004 4.320 -0.000 0.000 0.297 229 A C -0.442 177.117 177.584 -0.043 0.000 1.061 229 A CA -0.698 51.333 52.037 -0.010 0.000 0.690 229 A CB 1.170 20.081 19.000 -0.147 0.000 1.287 229 A HN 0.942 nan 8.150 nan 0.000 0.402 230 C N 0.527 119.794 119.300 -0.055 0.000 2.657 230 C HA 0.751 5.211 4.460 -0.000 0.000 0.404 230 C C 0.145 175.054 174.990 -0.134 0.000 1.291 230 C CA -0.530 58.453 59.018 -0.058 0.000 2.218 230 C CB -0.214 27.505 27.740 -0.035 0.000 2.687 230 C HN 0.689 nan 8.230 nan 0.000 0.634 231 V N 3.776 123.613 119.914 -0.127 0.000 2.419 231 V HA 0.591 4.710 4.120 -0.000 0.000 0.287 231 V C 0.794 176.814 176.094 -0.124 0.000 1.017 231 V CA 0.704 62.900 62.300 -0.173 0.000 0.844 231 V CB 0.828 32.534 31.823 -0.194 0.000 1.011 231 V HN 1.277 nan 8.190 nan 0.000 0.429 232 G N 3.232 111.964 108.800 -0.113 0.000 2.760 232 G HA2 0.274 4.234 3.960 -0.000 0.000 0.214 232 G HA3 0.274 4.234 3.960 -0.000 0.000 0.214 232 G C 1.200 176.090 174.900 -0.017 0.000 1.212 232 G CA 0.908 45.978 45.100 -0.050 0.000 0.858 232 G HN 0.808 nan 8.290 nan 0.000 0.611 233 G N -1.153 107.538 108.800 -0.181 0.000 2.743 233 G HA2 0.400 4.360 3.960 -0.000 0.000 0.206 233 G HA3 0.400 4.360 3.960 -0.000 0.000 0.206 233 G C 1.072 175.889 174.900 -0.139 0.000 1.115 233 G CA 0.895 45.784 45.100 -0.353 0.000 0.782 233 G HN 1.670 nan 8.290 nan 0.000 0.524 234 G N 0.029 108.755 108.800 -0.122 0.000 2.205 234 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.180 234 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.180 234 G C 1.501 176.445 174.900 0.074 0.000 1.004 234 G CA 1.029 46.108 45.100 -0.035 0.000 0.670 234 G HN 1.169 nan 8.290 nan 0.000 0.496 235 S N 1.353 117.053 115.700 -0.001 0.000 2.357 235 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 235 S C 2.059 176.650 174.600 -0.016 0.000 1.031 235 S CA 1.931 60.156 58.200 0.043 0.000 0.982 235 S CB -0.586 62.679 63.200 0.108 0.000 0.853 235 S HN 1.124 nan 8.310 nan 0.000 0.458 236 N N 2.848 121.412 118.700 -0.228 0.000 2.244 236 N HA 0.055 4.795 4.740 -0.000 0.000 0.183 236 N C 1.745 177.066 175.510 -0.314 0.000 1.016 236 N CA 1.284 54.034 53.050 -0.501 0.000 0.866 236 N CB -0.650 37.138 38.487 -1.166 0.000 0.980 236 N HN 0.504 nan 8.380 nan 0.000 0.430 237 A N 0.473 123.090 122.820 -0.339 0.000 1.873 237 A HA 0.018 4.338 4.320 -0.000 0.000 0.215 237 A C 2.222 179.394 177.584 -0.686 0.000 1.186 237 A CA 1.124 52.803 52.037 -0.597 0.000 0.616 237 A CB -0.788 17.825 19.000 -0.644 0.000 0.823 237 A HN 0.354 nan 8.150 nan 0.000 0.442 238 I N 0.176 120.616 120.570 -0.217 0.000 2.493 238 I HA -0.054 4.116 4.170 -0.000 0.000 0.254 238 I C 2.269 178.373 176.117 -0.021 0.000 1.160 238 I CA 1.185 62.407 61.300 -0.130 0.000 1.445 238 I CB -0.471 37.440 38.000 -0.148 0.000 1.086 238 I HN 0.237 nan 8.210 nan 0.000 0.433 239 G N 0.081 108.868 108.800 -0.021 0.000 2.422 239 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.218 239 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.218 239 G C 1.602 176.556 174.900 0.090 0.000 1.146 239 G CA 1.074 46.208 45.100 0.057 0.000 0.769 239 G HN 0.392 nan 8.290 nan 0.000 0.547 240 M N -0.239 119.396 119.600 0.059 0.000 2.193 240 M HA 0.276 4.756 4.480 -0.000 0.000 0.265 240 M C 1.915 178.497 176.300 0.470 0.000 1.071 240 M CA 0.916 56.342 55.300 0.211 0.000 1.140 240 M CB -0.366 32.320 32.600 0.144 0.000 1.369 240 M HN 0.083 nan 8.290 nan 0.000 0.423 241 F N 0.668 120.738 119.950 0.200 0.000 2.146 241 F HA 0.125 4.651 4.527 -0.001 0.000 0.298 241 F C 2.561 178.484 175.800 0.204 0.000 1.096 241 F CA 0.664 58.796 58.000 0.220 0.000 1.275 241 F CB -2.004 37.083 39.000 0.144 0.000 1.008 241 F HN 0.278 nan 8.300 nan 0.000 0.480 242 A N 0.434 123.451 122.820 0.327 0.000 1.882 242 A HA -0.358 3.961 4.320 -0.000 0.000 0.220 242 A C 1.980 179.630 177.584 0.109 0.000 1.253 242 A CA 2.622 54.772 52.037 0.188 0.000 0.664 242 A CB -1.417 17.662 19.000 0.132 0.000 0.838 242 A HN 0.343 nan 8.150 nan 0.000 0.460 243 D N -2.376 118.022 120.400 -0.004 0.000 2.350 243 D HA -0.013 4.627 4.640 -0.000 0.000 0.216 243 D C 1.000 177.137 176.300 -0.272 0.000 0.968 243 D CA 0.679 54.570 54.000 -0.181 0.000 0.894 243 D CB -0.160 40.439 40.800 -0.336 0.000 0.909 243 D HN 0.446 nan 8.370 nan 0.000 0.520 244 F N -0.575 119.420 119.950 0.074 0.000 2.721 244 F HA 0.313 4.840 4.527 -0.000 0.000 0.301 244 F C 1.791 177.603 175.800 0.019 0.000 1.096 244 F CA -0.244 57.779 58.000 0.038 0.000 1.308 244 F CB -0.054 38.961 39.000 0.026 0.000 1.086 244 F HN -0.035 nan 8.300 nan 0.000 0.587 245 I N 0.458 121.141 120.570 0.187 0.000 2.194 245 I HA -0.361 3.809 4.170 -0.000 0.000 0.246 245 I C 1.631 177.804 176.117 0.095 0.000 1.093 245 I CA 1.353 62.727 61.300 0.123 0.000 1.355 245 I CB -0.310 37.770 38.000 0.132 0.000 1.046 245 I HN 0.133 nan 8.210 nan 0.000 0.413 246 N N 0.339 119.092 118.700 0.089 0.000 2.515 246 N HA -0.048 4.692 4.740 -0.000 0.000 0.185 246 N C -0.104 175.447 175.510 0.068 0.000 1.109 246 N CA 0.704 53.796 53.050 0.069 0.000 0.903 246 N CB -0.195 38.325 38.487 0.056 0.000 0.969 246 N HN 0.308 nan 8.380 nan 0.000 0.450 247 D N 0.586 121.044 120.400 0.097 0.000 2.522 247 D HA 0.034 4.674 4.640 -0.000 0.000 0.218 247 D C 1.188 177.528 176.300 0.066 0.000 1.149 247 D CA 0.059 54.119 54.000 0.101 0.000 0.981 247 D CB 0.547 41.460 40.800 0.187 0.000 1.041 247 D HN 0.234 nan 8.370 nan 0.000 0.518 248 T N -1.797 112.780 114.554 0.038 0.000 2.869 248 T HA -0.242 4.107 4.350 -0.000 0.000 0.270 248 T C 1.871 176.567 174.700 -0.005 0.000 1.082 248 T CA 1.482 63.589 62.100 0.013 0.000 1.123 248 T CB -0.089 68.786 68.868 0.011 0.000 0.856 248 T HN 0.245 nan 8.240 nan 0.000 0.499 249 S N 0.275 115.976 115.700 0.002 0.000 2.522 249 S HA 0.169 4.638 4.470 -0.000 0.000 0.227 249 S C 0.652 175.228 174.600 -0.041 0.000 0.986 249 S CA -0.368 57.823 58.200 -0.015 0.000 0.929 249 S CB -0.474 62.723 63.200 -0.004 0.000 0.769 249 S HN 0.389 nan 8.310 nan 0.000 0.529 250 V N 2.661 122.547 119.914 -0.046 0.000 2.385 250 V HA 0.589 4.709 4.120 -0.000 0.000 0.269 250 V C 1.095 177.093 176.094 -0.159 0.000 1.043 250 V CA -0.450 61.779 62.300 -0.119 0.000 0.906 250 V CB 0.376 32.110 31.823 -0.148 0.000 0.995 250 V HN 0.446 nan 8.190 nan 0.000 0.467 251 G N 5.217 113.913 108.800 -0.174 0.000 2.442 251 G HA2 0.497 4.457 3.960 -0.000 0.000 0.249 251 G HA3 0.497 4.457 3.960 -0.000 0.000 0.249 251 G C -0.590 174.124 174.900 -0.310 0.000 1.263 251 G CA -0.462 44.517 45.100 -0.200 0.000 0.846 251 G HN 0.645 nan 8.290 nan 0.000 0.555 252 L N 2.568 123.532 121.223 -0.431 0.000 2.316 252 L HA 0.450 4.790 4.340 -0.000 0.000 0.280 252 L C -0.395 176.076 176.870 -0.666 0.000 1.006 252 L CA -0.445 53.900 54.840 -0.824 0.000 0.836 252 L CB 1.505 42.810 42.059 -1.256 0.000 1.221 252 L HN 0.322 nan 8.230 nan 0.000 0.418 253 I N 2.582 122.932 120.570 -0.366 0.000 2.382 253 I HA 0.465 4.635 4.170 -0.000 0.000 0.286 253 I C 0.546 176.657 176.117 -0.010 0.000 1.002 253 I CA -0.393 60.771 61.300 -0.227 0.000 1.135 253 I CB 1.932 39.866 38.000 -0.109 0.000 1.288 253 I HN 0.596 nan 8.210 nan 0.000 0.448 254 G N 5.504 114.163 108.800 -0.236 0.000 2.356 254 G HA2 0.589 4.549 3.960 -0.000 0.000 0.322 254 G HA3 0.589 4.549 3.960 -0.000 0.000 0.322 254 G C -0.794 174.095 174.900 -0.018 0.000 1.125 254 G CA -0.352 44.733 45.100 -0.025 0.000 0.885 254 G HN 0.336 nan 8.290 nan 0.000 0.467 255 V N 2.772 122.689 119.914 0.006 0.000 2.350 255 V HA 0.304 4.424 4.120 -0.000 0.000 0.285 255 V C 0.033 176.139 176.094 0.019 0.000 1.014 255 V CA -0.749 61.552 62.300 0.001 0.000 0.831 255 V CB 1.038 32.879 31.823 0.031 0.000 1.000 255 V HN 0.790 nan 8.190 nan 0.000 0.433 256 E N 6.376 126.599 120.200 0.037 0.000 2.283 256 E HA 0.360 4.709 4.350 -0.000 0.000 0.271 256 E C -2.467 174.147 176.600 0.023 0.000 1.031 256 E CA -1.980 54.427 56.400 0.012 0.000 0.868 256 E CB 1.483 31.207 29.700 0.041 0.000 1.094 256 E HN 0.432 nan 8.360 nan 0.000 0.401 257 P HA 0.022 nan 4.420 nan 0.000 0.276 257 P C 0.030 177.388 177.300 0.096 0.000 1.243 257 P CA 0.008 63.091 63.100 -0.027 0.000 0.768 257 P CB 1.081 32.642 31.700 -0.231 0.000 0.856 258 G N 2.417 111.306 108.800 0.148 0.000 3.042 258 G HA2 0.264 4.224 3.960 -0.000 0.000 0.212 258 G HA3 0.264 4.224 3.960 -0.000 0.000 0.212 258 G C 0.970 175.967 174.900 0.162 0.000 1.166 258 G CA 0.500 45.672 45.100 0.119 0.000 0.767 258 G HN 0.802 nan 8.290 nan 0.000 0.546 259 G N 0.820 109.697 108.800 0.129 0.000 2.622 259 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.307 259 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.307 259 G C 0.876 175.857 174.900 0.135 0.000 1.226 259 G CA 0.555 45.723 45.100 0.113 0.000 0.997 259 G HN 0.403 nan 8.290 nan 0.000 0.551 260 H N 2.555 121.818 119.070 0.322 0.000 2.547 260 H HA 0.402 4.957 4.556 -0.000 0.000 0.266 260 H C 1.494 176.886 175.328 0.105 0.000 0.988 260 H CA 1.459 57.605 56.048 0.163 0.000 1.147 260 H CB -0.178 29.621 29.762 0.062 0.000 1.365 260 H HN 1.781 nan 8.280 nan 0.000 0.589 261 G N 0.322 109.242 108.800 0.200 0.000 2.653 261 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.656 261 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.656 261 G C 0.457 175.404 174.900 0.078 0.000 1.419 261 G CA -0.552 44.612 45.100 0.108 0.000 0.862 261 G HN -0.009 nan 8.290 nan 0.000 0.639 262 I N 1.516 122.048 120.570 -0.064 0.000 2.194 262 I HA -0.166 4.003 4.170 -0.000 0.000 0.246 262 I C 2.858 178.932 176.117 -0.072 0.000 1.093 262 I CA 2.383 63.536 61.300 -0.244 0.000 1.355 262 I CB -0.811 36.829 38.000 -0.599 0.000 1.046 262 I HN 0.866 nan 8.210 nan 0.000 0.413 263 E N 1.218 121.390 120.200 -0.047 0.000 2.333 263 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 263 E C 1.730 178.353 176.600 0.039 0.000 1.007 263 E CA 1.723 58.119 56.400 -0.005 0.000 0.845 263 E CB -1.040 28.656 29.700 -0.007 0.000 0.766 263 E HN 0.617 nan 8.360 nan 0.000 0.507 264 T N -3.407 111.191 114.554 0.073 0.000 3.067 264 T HA 0.278 4.627 4.350 -0.000 0.000 0.261 264 T C 1.684 176.436 174.700 0.087 0.000 1.110 264 T CA 1.091 63.237 62.100 0.077 0.000 1.113 264 T CB -0.165 68.766 68.868 0.105 0.000 0.917 264 T HN 0.389 nan 8.240 nan 0.000 0.499 265 G N 1.452 110.343 108.800 0.152 0.000 2.225 265 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 265 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 265 G C -0.040 174.857 174.900 -0.005 0.000 0.988 265 G CA 0.144 45.307 45.100 0.105 0.000 0.625 265 G HN 0.649 nan 8.290 nan 0.000 0.527 266 E N 1.198 121.457 120.200 0.097 0.000 2.026 266 E HA 0.513 4.862 4.350 -0.000 0.000 0.253 266 E C 0.325 177.076 176.600 0.251 0.000 1.056 266 E CA -0.044 56.420 56.400 0.107 0.000 0.927 266 E CB 0.089 29.864 29.700 0.124 0.000 1.172 266 E HN 0.888 nan 8.360 nan 0.000 0.445 267 H N -1.491 117.675 119.070 0.160 0.000 2.984 267 H HA 0.655 5.211 4.556 -0.001 0.000 0.277 267 H C -0.032 175.324 175.328 0.047 0.000 1.502 267 H CA -1.287 54.821 56.048 0.101 0.000 1.195 267 H CB 1.028 30.825 29.762 0.059 0.000 1.866 267 H HN 0.165 nan 8.280 nan 0.000 0.594 268 G N -1.025 107.924 108.800 0.249 0.000 4.885 268 G HA2 0.533 4.493 3.960 -0.000 0.000 0.263 268 G HA3 0.533 4.493 3.960 -0.000 0.000 0.263 268 G C -0.564 174.461 174.900 0.209 0.000 1.168 268 G CA -0.011 45.167 45.100 0.131 0.000 0.906 268 G HN 0.849 nan 8.290 nan 0.000 0.575 269 A N 1.768 124.857 122.820 0.449 0.000 3.215 269 A HA 0.652 4.971 4.320 -0.000 0.000 0.320 269 A C -0.900 176.808 177.584 0.207 0.000 1.084 269 A CA -1.216 50.960 52.037 0.230 0.000 0.969 269 A CB 0.835 19.934 19.000 0.164 0.000 1.064 269 A HN 0.196 nan 8.150 nan 0.000 0.513 270 P HA -0.174 nan 4.420 nan 0.000 0.219 270 P C 1.624 178.920 177.300 -0.006 0.000 1.150 270 P CA 0.551 63.699 63.100 0.080 0.000 0.814 270 P CB 0.267 31.987 31.700 0.034 0.000 0.787 271 L N -0.530 120.647 121.223 -0.076 0.000 2.012 271 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 271 L C 2.218 178.975 176.870 -0.187 0.000 1.073 271 L CA 1.871 56.600 54.840 -0.186 0.000 0.748 271 L CB -0.271 41.587 42.059 -0.336 0.000 0.891 271 L HN -0.159 nan 8.230 nan 0.000 0.431 272 K N -1.666 118.602 120.400 -0.220 0.000 2.352 272 K HA 0.109 4.428 4.320 -0.000 0.000 0.194 272 K C 0.945 177.166 176.600 -0.632 0.000 1.038 272 K CA 0.611 56.652 56.287 -0.410 0.000 1.023 272 K CB 0.222 32.419 32.500 -0.506 0.000 0.840 272 K HN 0.481 nan 8.250 nan 0.000 0.519 273 H N -1.034 118.031 119.070 -0.009 0.000 2.916 273 H HA 0.280 4.835 4.556 -0.000 0.000 0.262 273 H C 0.820 176.196 175.328 0.081 0.000 1.178 273 H CA -0.028 56.028 56.048 0.013 0.000 1.090 273 H CB 0.940 30.651 29.762 -0.086 0.000 1.657 273 H HN 0.066 nan 8.280 nan 0.000 0.601 274 G N 0.496 109.365 108.800 0.116 0.000 2.702 274 G HA2 0.517 4.476 3.960 -0.000 0.000 0.254 274 G HA3 0.517 4.476 3.960 -0.000 0.000 0.254 274 G C -0.548 174.393 174.900 0.068 0.000 1.380 274 G CA -0.650 44.510 45.100 0.100 0.000 1.042 274 G HN 0.149 nan 8.290 nan 0.000 0.557 275 R N -1.286 119.250 120.500 0.060 0.000 2.621 275 R HA 0.475 4.815 4.340 -0.000 0.000 0.284 275 R C -0.969 175.376 176.300 0.075 0.000 0.998 275 R CA -0.592 55.546 56.100 0.063 0.000 0.895 275 R CB 2.155 32.487 30.300 0.052 0.000 1.195 275 R HN 0.350 nan 8.270 nan 0.000 0.450 276 V N 3.408 123.385 119.914 0.107 0.000 2.673 276 V HA 0.389 4.508 4.120 -0.000 0.000 0.303 276 V C 0.919 177.069 176.094 0.094 0.000 1.046 276 V CA 0.986 63.373 62.300 0.146 0.000 1.126 276 V CB 0.893 32.844 31.823 0.214 0.000 0.934 276 V HN 0.971 nan 8.190 nan 0.000 0.487 277 G N 4.124 112.978 108.800 0.090 0.000 2.749 277 G HA2 0.729 4.688 3.960 -0.000 0.000 0.300 277 G HA3 0.729 4.688 3.960 -0.000 0.000 0.300 277 G C -1.476 173.439 174.900 0.025 0.000 1.352 277 G CA -0.792 44.337 45.100 0.047 0.000 0.789 277 G HN 0.539 nan 8.290 nan 0.000 0.509 278 I N 0.874 121.437 120.570 -0.012 0.000 2.439 278 I HA 0.497 4.667 4.170 -0.000 0.000 0.283 278 I C -1.357 174.818 176.117 0.096 0.000 1.023 278 I CA -0.597 60.645 61.300 -0.097 0.000 1.100 278 I CB 1.717 39.514 38.000 -0.339 0.000 1.238 278 I HN 0.542 nan 8.210 nan 0.000 0.445 279 Y N 6.875 127.179 120.300 0.007 0.000 2.641 279 Y HA 0.329 4.879 4.550 -0.001 0.000 0.333 279 Y C -0.214 175.825 175.900 0.232 0.000 1.174 279 Y CA -1.635 56.518 58.100 0.089 0.000 1.057 279 Y CB 1.068 39.558 38.460 0.051 0.000 1.322 279 Y HN 0.448 nan 8.280 nan 0.000 0.457 280 F N 3.458 122.752 119.950 -1.094 0.000 3.093 280 F HA -0.128 4.399 4.527 -0.000 0.000 0.287 280 F C 1.018 176.696 175.800 -0.203 0.000 0.882 280 F CA 2.177 59.718 58.000 -0.765 0.000 1.063 280 F CB -1.007 37.567 39.000 -0.711 0.000 1.097 280 F HN 1.556 nan 8.300 nan 0.000 0.604 281 G N 0.823 109.572 108.800 -0.086 0.000 2.155 281 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 281 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 281 G C 0.261 175.240 174.900 0.133 0.000 0.983 281 G CA 0.760 45.864 45.100 0.006 0.000 0.676 281 G HN 1.502 nan 8.290 nan 0.000 0.528 282 M N -2.305 117.375 119.600 0.133 0.000 2.575 282 M HA 0.763 5.243 4.480 -0.000 0.000 0.284 282 M C -0.780 175.584 176.300 0.107 0.000 1.253 282 M CA -1.231 54.190 55.300 0.201 0.000 0.861 282 M CB 1.822 34.509 32.600 0.144 0.000 1.733 282 M HN -0.009 nan 8.290 nan 0.000 0.462 283 K N 1.635 122.132 120.400 0.161 0.000 2.253 283 K HA 0.827 5.147 4.320 -0.000 0.000 0.277 283 K C -1.545 175.243 176.600 0.314 0.000 1.053 283 K CA -0.133 56.226 56.287 0.121 0.000 0.892 283 K CB 1.149 33.755 32.500 0.177 0.000 1.102 283 K HN 0.875 nan 8.250 nan 0.000 0.469 284 A N 4.689 127.671 122.820 0.269 0.000 2.586 284 A HA 0.544 4.864 4.320 -0.000 0.000 0.290 284 A C -2.971 174.715 177.584 0.170 0.000 1.086 284 A CA -1.327 50.873 52.037 0.270 0.000 0.665 284 A CB 1.396 20.507 19.000 0.184 0.000 1.279 284 A HN 0.579 nan 8.150 nan 0.000 0.423 285 P HA 0.456 nan 4.420 nan 0.000 0.271 285 P C -0.714 176.611 177.300 0.041 0.000 1.216 285 P CA 0.342 63.471 63.100 0.049 0.000 0.776 285 P CB 0.679 32.357 31.700 -0.036 0.000 0.881 286 M N 0.164 119.788 119.600 0.040 0.000 2.644 286 M HA 0.501 4.981 4.480 -0.000 0.000 0.273 286 M C -0.710 175.593 176.300 0.005 0.000 1.253 286 M CA -1.250 54.058 55.300 0.013 0.000 0.852 286 M CB 1.735 34.350 32.600 0.025 0.000 1.708 286 M HN -0.072 nan 8.290 nan 0.000 0.471 287 M N 3.117 122.699 119.600 -0.031 0.000 2.220 287 M HA 0.300 4.780 4.480 -0.000 0.000 0.343 287 M C -0.728 175.539 176.300 -0.055 0.000 1.470 287 M CA 0.492 55.768 55.300 -0.039 0.000 1.161 287 M CB -0.372 32.176 32.600 -0.087 0.000 1.737 287 M HN 0.768 nan 8.290 nan 0.000 0.464 288 Q N 1.430 121.211 119.800 -0.032 0.000 2.435 288 Q HA 0.619 4.958 4.340 -0.000 0.000 0.282 288 Q C -0.588 175.395 176.000 -0.027 0.000 1.020 288 Q CA -1.038 54.739 55.803 -0.043 0.000 0.820 288 Q CB 1.207 29.923 28.738 -0.036 0.000 1.436 288 Q HN 0.638 nan 8.270 nan 0.000 0.395 289 T N -1.559 112.974 114.554 -0.036 0.000 2.701 289 T HA 0.405 4.755 4.350 -0.000 0.000 0.303 289 T C 1.287 175.979 174.700 -0.012 0.000 1.030 289 T CA 0.037 62.122 62.100 -0.024 0.000 1.010 289 T CB 0.770 69.619 68.868 -0.031 0.000 1.007 289 T HN 0.800 nan 8.240 nan 0.000 0.532 290 A N 1.038 123.854 122.820 -0.006 0.000 1.972 290 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 290 A C 1.742 179.324 177.584 -0.003 0.000 1.169 290 A CA 1.609 53.646 52.037 0.001 0.000 0.635 290 A CB -0.898 18.104 19.000 0.003 0.000 0.810 290 A HN 0.966 nan 8.150 nan 0.000 0.446 291 D N -2.611 117.784 120.400 -0.009 0.000 2.358 291 D HA 0.337 4.977 4.640 -0.000 0.000 0.224 291 D C 0.991 177.282 176.300 -0.016 0.000 1.123 291 D CA 0.599 54.593 54.000 -0.010 0.000 0.833 291 D CB -0.524 40.269 40.800 -0.011 0.000 0.946 291 D HN 0.737 nan 8.370 nan 0.000 0.505 292 G N 0.020 108.808 108.800 -0.020 0.000 2.141 292 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.231 292 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.231 292 G C -0.064 174.804 174.900 -0.053 0.000 0.984 292 G CA -0.377 44.706 45.100 -0.028 0.000 0.660 292 G HN 0.318 nan 8.290 nan 0.000 0.525 293 Q N 0.293 120.057 119.800 -0.060 0.000 2.259 293 Q HA 0.451 4.791 4.340 -0.000 0.000 0.249 293 Q C 0.833 176.762 176.000 -0.118 0.000 0.914 293 Q CA -0.609 55.140 55.803 -0.090 0.000 0.904 293 Q CB 1.243 29.936 28.738 -0.075 0.000 1.213 293 Q HN 0.324 nan 8.270 nan 0.000 0.428 294 I N 2.140 122.598 120.570 -0.187 0.000 2.505 294 I HA 0.013 4.182 4.170 -0.000 0.000 0.287 294 I C 0.950 176.970 176.117 -0.163 0.000 1.104 294 I CA 0.096 61.265 61.300 -0.219 0.000 1.387 294 I CB -0.333 37.422 38.000 -0.409 0.000 1.404 294 I HN 0.578 nan 8.210 nan 0.000 0.528 295 E N 5.628 125.754 120.200 -0.125 0.000 2.391 295 E HA 0.139 4.488 4.350 -0.000 0.000 0.255 295 E C -0.249 176.284 176.600 -0.110 0.000 1.187 295 E CA -0.245 56.094 56.400 -0.102 0.000 0.941 295 E CB 0.758 30.406 29.700 -0.087 0.000 1.010 295 E HN 0.447 nan 8.360 nan 0.000 0.458 296 E N 0.580 120.727 120.200 -0.088 0.000 2.216 296 E HA 0.216 4.566 4.350 -0.000 0.000 0.279 296 E C -0.873 175.683 176.600 -0.073 0.000 0.997 296 E CA -0.394 55.962 56.400 -0.072 0.000 0.817 296 E CB 1.807 31.484 29.700 -0.040 0.000 1.096 296 E HN 0.338 nan 8.360 nan 0.000 0.393 297 S N 2.622 118.282 115.700 -0.066 0.000 2.693 297 S HA 0.426 4.896 4.470 -0.000 0.000 0.276 297 S C -1.271 173.344 174.600 0.024 0.000 1.192 297 S CA -0.427 57.736 58.200 -0.062 0.000 0.994 297 S CB 0.584 63.741 63.200 -0.073 0.000 1.012 297 S HN 0.491 nan 8.310 nan 0.000 0.550 298 Y N 0.997 121.245 120.300 -0.088 0.000 2.513 298 Y HA 0.599 5.148 4.550 -0.001 0.000 0.340 298 Y C -0.788 175.072 175.900 -0.066 0.000 1.055 298 Y CA -0.347 57.711 58.100 -0.070 0.000 1.020 298 Y CB 1.614 40.027 38.460 -0.077 0.000 1.301 298 Y HN 0.750 nan 8.280 nan 0.000 0.453 299 S N 5.719 120.486 115.700 -1.555 0.000 2.558 299 S HA 0.311 4.780 4.470 -0.000 0.000 0.277 299 S C 0.031 174.050 174.600 -0.968 0.000 1.143 299 S CA -0.475 57.047 58.200 -1.131 0.000 0.865 299 S CB 0.988 63.915 63.200 -0.455 0.000 1.102 299 S HN 1.012 nan 8.310 nan 0.000 0.454 300 I N 2.688 122.961 120.570 -0.495 0.000 2.454 300 I HA 0.024 4.194 4.170 -0.000 0.000 0.254 300 I C 0.814 176.876 176.117 -0.091 0.000 1.156 300 I CA 1.202 62.415 61.300 -0.146 0.000 1.433 300 I CB -0.013 37.982 38.000 -0.008 0.000 1.082 300 I HN 0.540 nan 8.210 nan 0.000 0.432 301 S N 0.353 116.001 115.700 -0.087 0.000 2.404 301 S HA 0.474 4.944 4.470 -0.000 0.000 0.309 301 S C 1.118 175.665 174.600 -0.088 0.000 1.076 301 S CA 0.001 58.176 58.200 -0.042 0.000 1.095 301 S CB 1.356 64.564 63.200 0.013 0.000 0.972 301 S HN 0.410 nan 8.310 nan 0.000 0.484 302 A N 4.766 127.559 122.820 -0.045 0.000 1.986 302 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 302 A C 2.099 179.669 177.584 -0.024 0.000 1.171 302 A CA 1.918 53.937 52.037 -0.031 0.000 0.640 302 A CB -1.245 17.759 19.000 0.006 0.000 0.811 302 A HN 0.977 nan 8.150 nan 0.000 0.451 303 G N -0.808 107.982 108.800 -0.017 0.000 2.498 303 G HA2 0.010 3.970 3.960 -0.000 0.000 0.219 303 G HA3 0.010 3.970 3.960 -0.000 0.000 0.219 303 G C 1.164 176.043 174.900 -0.035 0.000 1.119 303 G CA 0.866 45.960 45.100 -0.011 0.000 0.766 303 G HN 0.482 nan 8.290 nan 0.000 0.552 304 L N 0.067 121.241 121.223 -0.081 0.000 2.728 304 L HA 0.242 4.581 4.340 -0.000 0.000 0.238 304 L C 0.981 177.814 176.870 -0.061 0.000 1.143 304 L CA -0.143 54.634 54.840 -0.105 0.000 0.937 304 L CB 0.501 42.412 42.059 -0.248 0.000 1.225 304 L HN -0.051 nan 8.230 nan 0.000 0.507 305 D N 0.711 121.087 120.400 -0.039 0.000 2.395 305 D HA -0.057 4.583 4.640 -0.000 0.000 0.250 305 D C 0.004 176.337 176.300 0.054 0.000 1.203 305 D CA -0.019 53.965 54.000 -0.027 0.000 0.872 305 D CB -0.132 40.645 40.800 -0.039 0.000 0.941 305 D HN 0.010 nan 8.370 nan 0.000 0.504 306 F N 1.473 121.376 119.950 -0.079 0.000 2.438 306 F HA 0.271 4.797 4.527 -0.001 0.000 0.356 306 F C -1.353 174.421 175.800 -0.043 0.000 1.099 306 F CA -2.374 55.585 58.000 -0.068 0.000 1.185 306 F CB 1.277 40.233 39.000 -0.072 0.000 1.115 306 F HN -0.072 nan 8.300 nan 0.000 0.526 307 P HA -0.039 nan 4.420 nan 0.000 0.242 307 P C 0.056 177.144 177.300 -0.354 0.000 1.197 307 P CA 0.679 63.556 63.100 -0.371 0.000 0.765 307 P CB 0.504 32.015 31.700 -0.314 0.000 0.936 308 S N -1.667 113.691 115.700 -0.570 0.000 3.132 308 S HA 0.662 5.131 4.470 -0.000 0.000 0.322 308 S C -1.348 173.379 174.600 0.212 0.000 1.124 308 S CA -0.621 57.489 58.200 -0.149 0.000 0.906 308 S CB 1.388 64.530 63.200 -0.096 0.000 1.349 308 S HN -0.124 nan 8.310 nan 0.000 0.686 309 V N 0.219 120.298 119.914 0.275 0.000 3.147 309 V HA 0.697 4.817 4.120 -0.000 0.000 0.299 309 V C 0.099 176.305 176.094 0.185 0.000 1.302 309 V CA 0.012 62.448 62.300 0.227 0.000 1.015 309 V CB 1.353 33.186 31.823 0.017 0.000 1.086 309 V HN 1.190 nan 8.190 nan 0.000 0.437 310 G N 4.935 113.827 108.800 0.154 0.000 2.321 310 G HA2 0.295 4.255 3.960 -0.000 0.000 0.237 310 G HA3 0.295 4.255 3.960 -0.000 0.000 0.237 310 G C -1.160 173.755 174.900 0.025 0.000 1.282 310 G CA 0.013 45.178 45.100 0.108 0.000 0.886 310 G HN 0.703 nan 8.290 nan 0.000 0.528 311 P HA -0.200 nan 4.420 nan 0.000 0.218 311 P C 1.401 178.637 177.300 -0.107 0.000 1.148 311 P CA 1.173 64.313 63.100 0.067 0.000 0.822 311 P CB 0.251 32.141 31.700 0.317 0.000 0.784 312 Q N -1.146 118.325 119.800 -0.549 0.000 2.224 312 Q HA -0.178 4.161 4.340 -0.000 0.000 0.203 312 Q C 2.274 178.103 176.000 -0.284 0.000 0.970 312 Q CA 1.092 56.432 55.803 -0.770 0.000 0.865 312 Q CB -0.274 27.717 28.738 -1.246 0.000 0.922 312 Q HN 0.373 nan 8.270 nan 0.000 0.445 313 H N -0.706 118.274 119.070 -0.150 0.000 2.363 313 H HA -0.014 4.541 4.556 -0.000 0.000 0.301 313 H C 1.952 177.104 175.328 -0.293 0.000 1.074 313 H CA 1.310 57.296 56.048 -0.103 0.000 1.354 313 H CB -0.099 29.549 29.762 -0.191 0.000 1.397 313 H HN 0.420 nan 8.280 nan 0.000 0.516 314 A N 0.852 123.484 122.820 -0.313 0.000 1.933 314 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 314 A C 2.286 179.635 177.584 -0.393 0.000 1.175 314 A CA 1.554 53.192 52.037 -0.665 0.000 0.628 314 A CB -0.914 17.247 19.000 -1.399 0.000 0.814 314 A HN 0.460 nan 8.150 nan 0.000 0.444 315 Y N 0.422 120.647 120.300 -0.125 0.000 2.163 315 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 315 Y C 1.928 177.938 175.900 0.183 0.000 1.136 315 Y CA 1.660 59.921 58.100 0.268 0.000 1.147 315 Y CB -0.452 38.246 38.460 0.398 0.000 0.987 315 Y HN 0.195 nan 8.280 nan 0.000 0.509 316 L N 0.651 121.870 121.223 -0.008 0.000 2.127 316 L HA -0.275 4.065 4.340 -0.000 0.000 0.211 316 L C 2.568 179.453 176.870 0.025 0.000 1.089 316 L CA 1.811 56.628 54.840 -0.040 0.000 0.757 316 L CB -0.730 41.426 42.059 0.163 0.000 0.899 316 L HN 0.442 nan 8.230 nan 0.000 0.434 317 N N -0.612 118.162 118.700 0.124 0.000 2.106 317 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 317 N C 2.094 177.629 175.510 0.042 0.000 1.029 317 N CA 1.475 54.619 53.050 0.157 0.000 0.848 317 N CB 0.098 38.613 38.487 0.047 0.000 1.007 317 N HN 0.168 nan 8.380 nan 0.000 0.423 318 S N 1.164 116.879 115.700 0.026 0.000 2.374 318 S HA -0.135 4.334 4.470 -0.000 0.000 0.227 318 S C 1.991 176.589 174.600 -0.003 0.000 1.037 318 S CA 1.402 59.646 58.200 0.073 0.000 1.024 318 S CB -0.498 62.852 63.200 0.251 0.000 0.861 318 S HN 0.526 nan 8.310 nan 0.000 0.456 319 I N -2.486 118.009 120.570 -0.124 0.000 3.684 319 I HA 0.419 4.589 4.170 -0.000 0.000 0.304 319 I C 1.363 177.438 176.117 -0.071 0.000 1.278 319 I CA 0.519 61.745 61.300 -0.123 0.000 1.272 319 I CB -0.574 37.273 38.000 -0.254 0.000 1.029 319 I HN 0.395 nan 8.210 nan 0.000 0.458 320 G N 2.409 111.182 108.800 -0.046 0.000 2.148 320 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.254 320 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.254 320 G C 0.970 175.842 174.900 -0.046 0.000 0.981 320 G CA 0.609 45.692 45.100 -0.028 0.000 0.670 320 G HN 0.513 nan 8.290 nan 0.000 0.528 321 R N 0.683 121.146 120.500 -0.062 0.000 2.093 321 R HA 0.549 4.889 4.340 -0.000 0.000 0.224 321 R C 1.371 177.602 176.300 -0.116 0.000 1.101 321 R CA 2.200 58.256 56.100 -0.072 0.000 0.979 321 R CB -0.247 30.018 30.300 -0.059 0.000 0.877 321 R HN 1.150 nan 8.270 nan 0.000 0.441 322 A N -0.016 122.749 122.820 -0.093 0.000 2.374 322 A HA 0.572 4.892 4.320 -0.000 0.000 0.317 322 A C -1.508 175.956 177.584 -0.200 0.000 1.094 322 A CA -0.869 51.032 52.037 -0.227 0.000 0.765 322 A CB 1.165 20.055 19.000 -0.182 0.000 1.268 322 A HN 0.274 nan 8.150 nan 0.000 0.438 323 D N 0.368 120.533 120.400 -0.390 0.000 2.362 323 D HA 0.532 5.171 4.640 -0.000 0.000 0.247 323 D C -1.512 174.471 176.300 -0.528 0.000 1.050 323 D CA 0.422 54.262 54.000 -0.268 0.000 0.839 323 D CB 1.512 42.211 40.800 -0.169 0.000 1.283 323 D HN 0.415 nan 8.370 nan 0.000 0.477 324 Y N 0.003 120.268 120.300 -0.058 0.000 2.446 324 Y HA 0.459 5.008 4.550 -0.000 0.000 0.345 324 Y C 0.528 176.365 175.900 -0.105 0.000 0.984 324 Y CA -0.872 57.185 58.100 -0.073 0.000 1.058 324 Y CB 1.883 40.307 38.460 -0.061 0.000 1.220 324 Y HN 0.145 nan 8.280 nan 0.000 0.455 325 V N -1.161 118.731 119.914 -0.037 0.000 3.156 325 V HA 0.956 5.075 4.120 -0.000 0.000 0.310 325 V C -0.613 175.473 176.094 -0.012 0.000 1.234 325 V CA -1.066 61.190 62.300 -0.074 0.000 1.065 325 V CB 1.689 33.337 31.823 -0.292 0.000 1.088 325 V HN 0.757 nan 8.190 nan 0.000 0.451 326 S N 0.487 116.205 115.700 0.030 0.000 2.599 326 S HA 0.881 5.351 4.470 -0.000 0.000 0.287 326 S C -1.193 173.468 174.600 0.101 0.000 1.105 326 S CA -0.731 57.514 58.200 0.076 0.000 0.899 326 S CB 2.001 65.255 63.200 0.090 0.000 1.100 326 S HN 0.883 nan 8.310 nan 0.000 0.482 327 I N 2.529 123.190 120.570 0.152 0.000 2.533 327 I HA 0.374 4.544 4.170 -0.000 0.000 0.290 327 I C 0.671 176.871 176.117 0.138 0.000 1.056 327 I CA -0.177 61.208 61.300 0.141 0.000 1.057 327 I CB 2.118 40.202 38.000 0.140 0.000 1.240 327 I HN 1.075 nan 8.210 nan 0.000 0.423 328 T N 0.704 115.299 114.554 0.068 0.000 2.788 328 T HA 0.192 4.542 4.350 -0.000 0.000 0.287 328 T C 0.889 175.592 174.700 0.005 0.000 1.007 328 T CA -0.373 61.769 62.100 0.069 0.000 1.005 328 T CB 1.220 70.131 68.868 0.072 0.000 1.012 328 T HN 0.445 nan 8.240 nan 0.000 0.530 329 D N 0.573 121.003 120.400 0.050 0.000 2.106 329 D HA -0.104 4.536 4.640 -0.000 0.000 0.191 329 D C 1.742 178.033 176.300 -0.015 0.000 0.997 329 D CA 1.429 55.440 54.000 0.019 0.000 0.834 329 D CB -0.384 40.470 40.800 0.090 0.000 0.956 329 D HN 0.621 nan 8.370 nan 0.000 0.448 330 D N 0.384 120.801 120.400 0.029 0.000 2.144 330 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 330 D C 1.957 178.251 176.300 -0.009 0.000 0.984 330 D CA 0.740 54.751 54.000 0.019 0.000 0.834 330 D CB -0.195 40.630 40.800 0.041 0.000 0.955 330 D HN 0.405 nan 8.370 nan 0.000 0.465 331 E N 0.358 120.544 120.200 -0.023 0.000 2.106 331 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 331 E C 2.081 178.634 176.600 -0.078 0.000 0.984 331 E CA 0.868 57.249 56.400 -0.032 0.000 0.806 331 E CB 0.001 29.692 29.700 -0.015 0.000 0.750 331 E HN 0.188 nan 8.360 nan 0.000 0.458 332 A N 1.155 123.858 122.820 -0.196 0.000 1.898 332 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 332 A C 2.177 179.716 177.584 -0.074 0.000 1.181 332 A CA 0.944 52.813 52.037 -0.280 0.000 0.620 332 A CB -0.595 17.966 19.000 -0.732 0.000 0.819 332 A HN 0.124 nan 8.150 nan 0.000 0.442 333 L N -0.603 120.584 121.223 -0.060 0.000 2.046 333 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 333 L C 2.770 179.684 176.870 0.074 0.000 1.077 333 L CA 1.671 56.504 54.840 -0.012 0.000 0.747 333 L CB -0.441 41.594 42.059 -0.039 0.000 0.896 333 L HN 0.495 nan 8.230 nan 0.000 0.432 334 E N 0.624 120.851 120.200 0.045 0.000 2.110 334 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 334 E C 2.126 178.776 176.600 0.084 0.000 0.988 334 E CA 1.410 57.847 56.400 0.061 0.000 0.804 334 E CB 0.114 29.834 29.700 0.034 0.000 0.745 334 E HN 0.440 nan 8.360 nan 0.000 0.458 335 A N 0.558 123.420 122.820 0.072 0.000 1.930 335 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 335 A C 2.071 179.722 177.584 0.110 0.000 1.175 335 A CA 1.205 53.285 52.037 0.071 0.000 0.627 335 A CB -0.901 18.126 19.000 0.045 0.000 0.815 335 A HN 0.416 nan 8.150 nan 0.000 0.443 336 F N 0.964 120.908 119.950 -0.009 0.000 2.069 336 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 336 F C 2.159 177.959 175.800 0.000 0.000 1.113 336 F CA 2.267 60.266 58.000 -0.002 0.000 1.214 336 F CB -0.191 38.806 39.000 -0.005 0.000 0.978 336 F HN 0.116 nan 8.300 nan 0.000 0.474 337 K N -0.623 119.969 120.400 0.321 0.000 2.097 337 K HA -0.121 4.198 4.320 -0.000 0.000 0.206 337 K C 1.987 178.611 176.600 0.040 0.000 1.049 337 K CA 1.821 58.212 56.287 0.174 0.000 0.933 337 K CB -0.590 32.009 32.500 0.165 0.000 0.717 337 K HN 0.272 nan 8.250 nan 0.000 0.442 338 T N 1.921 116.518 114.554 0.071 0.000 2.777 338 T HA -0.115 4.234 4.350 -0.000 0.000 0.266 338 T C 1.744 176.498 174.700 0.091 0.000 1.040 338 T CA 0.897 63.071 62.100 0.123 0.000 1.141 338 T CB -0.144 68.805 68.868 0.136 0.000 0.868 338 T HN 0.065 nan 8.240 nan 0.000 0.444 339 L N 0.662 121.883 121.223 -0.003 0.000 2.093 339 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 339 L C 2.490 179.298 176.870 -0.103 0.000 1.085 339 L CA 1.417 56.230 54.840 -0.045 0.000 0.755 339 L CB -0.748 41.256 42.059 -0.093 0.000 0.904 339 L HN 0.309 nan 8.230 nan 0.000 0.435 340 C N -0.610 118.579 119.300 -0.185 0.000 2.413 340 C HA -0.176 4.284 4.460 -0.000 0.000 0.277 340 C C 2.927 177.830 174.990 -0.146 0.000 1.228 340 C CA 1.292 60.191 59.018 -0.197 0.000 1.731 340 C CB -1.015 26.588 27.740 -0.229 0.000 2.042 340 C HN 0.582 nan 8.230 nan 0.000 0.468 341 R N -0.526 119.872 120.500 -0.171 0.000 2.115 341 R HA -0.071 4.269 4.340 -0.000 0.000 0.226 341 R C 1.958 178.043 176.300 -0.360 0.000 1.100 341 R CA 1.255 57.189 56.100 -0.277 0.000 0.980 341 R CB -0.262 29.813 30.300 -0.375 0.000 0.875 341 R HN 0.654 nan 8.270 nan 0.000 0.445 342 H N -0.875 118.166 119.070 -0.049 0.000 2.595 342 H HA 0.162 4.718 4.556 -0.001 0.000 0.265 342 H C 0.756 176.053 175.328 -0.051 0.000 0.953 342 H CA 0.476 56.497 56.048 -0.045 0.000 1.197 342 H CB 0.976 30.712 29.762 -0.043 0.000 1.438 342 H HN 0.227 nan 8.280 nan 0.000 0.531 343 E N -0.535 119.682 120.200 0.028 0.000 2.606 343 E HA 0.148 4.498 4.350 -0.000 0.000 0.224 343 E C 1.082 177.662 176.600 -0.035 0.000 0.930 343 E CA 0.423 56.820 56.400 -0.005 0.000 1.125 343 E CB 1.241 30.934 29.700 -0.012 0.000 1.123 343 E HN 0.437 nan 8.360 nan 0.000 0.522 344 G N 2.282 111.048 108.800 -0.057 0.000 2.198 344 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 344 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 344 G C 0.176 175.032 174.900 -0.073 0.000 1.025 344 G CA 0.539 45.600 45.100 -0.065 0.000 0.769 344 G HN 0.241 nan 8.290 nan 0.000 0.507 345 I N 0.314 120.828 120.570 -0.094 0.000 2.436 345 I HA 0.437 4.607 4.170 -0.000 0.000 0.289 345 I C 0.364 176.373 176.117 -0.181 0.000 1.010 345 I CA -1.091 60.147 61.300 -0.103 0.000 1.098 345 I CB 1.808 39.764 38.000 -0.073 0.000 1.266 345 I HN -0.065 nan 8.210 nan 0.000 0.434 346 I N 8.355 128.810 120.570 -0.193 0.000 2.291 346 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 346 I C -2.166 173.803 176.117 -0.247 0.000 1.050 346 I CA -1.683 59.417 61.300 -0.334 0.000 1.245 346 I CB 0.857 38.719 38.000 -0.230 0.000 1.405 346 I HN 0.238 nan 8.210 nan 0.000 0.478 347 P HA 0.269 nan 4.420 nan 0.000 0.284 347 P C -0.525 176.832 177.300 0.095 0.000 1.258 347 P CA -0.418 62.632 63.100 -0.084 0.000 0.824 347 P CB 1.522 33.181 31.700 -0.067 0.000 1.038 348 A N 2.719 125.619 122.820 0.134 0.000 2.445 348 A HA 0.104 4.424 4.320 -0.000 0.000 0.242 348 A C 1.688 179.425 177.584 0.255 0.000 1.075 348 A CA -0.273 51.879 52.037 0.191 0.000 0.777 348 A CB -0.633 18.445 19.000 0.130 0.000 1.013 348 A HN 0.646 nan 8.150 nan 0.000 0.493 349 L N 0.685 122.057 121.223 0.250 0.000 2.191 349 L HA -0.189 4.150 4.340 -0.000 0.000 0.212 349 L C 2.281 179.317 176.870 0.278 0.000 1.103 349 L CA 1.486 56.464 54.840 0.230 0.000 0.769 349 L CB -0.398 41.721 42.059 0.100 0.000 0.908 349 L HN 0.868 nan 8.230 nan 0.000 0.438 350 E N -0.196 120.114 120.200 0.184 0.000 2.017 350 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 350 E C 2.278 178.983 176.600 0.174 0.000 0.997 350 E CA 1.668 58.141 56.400 0.123 0.000 0.804 350 E CB -0.191 29.539 29.700 0.049 0.000 0.757 350 E HN 0.280 nan 8.360 nan 0.000 0.448 351 S N 0.449 116.233 115.700 0.139 0.000 2.399 351 S HA -0.135 4.334 4.470 -0.000 0.000 0.231 351 S C 2.030 176.715 174.600 0.142 0.000 1.022 351 S CA 1.006 59.273 58.200 0.112 0.000 0.983 351 S CB -0.255 62.995 63.200 0.084 0.000 0.803 351 S HN 0.108 nan 8.310 nan 0.000 0.480 352 S N 0.884 116.694 115.700 0.184 0.000 2.419 352 S HA -0.121 4.349 4.470 -0.000 0.000 0.235 352 S C 1.529 176.185 174.600 0.093 0.000 1.019 352 S CA 1.098 59.385 58.200 0.145 0.000 0.982 352 S CB -0.323 62.993 63.200 0.192 0.000 0.789 352 S HN 0.603 nan 8.310 nan 0.000 0.490 353 H N 1.303 120.412 119.070 0.065 0.000 2.357 353 H HA 0.156 4.712 4.556 -0.000 0.000 0.301 353 H C 2.318 177.688 175.328 0.070 0.000 1.082 353 H CA 1.289 57.372 56.048 0.057 0.000 1.342 353 H CB -0.438 29.343 29.762 0.032 0.000 1.389 353 H HN 0.403 nan 8.280 nan 0.000 0.511 354 A N 0.579 123.508 122.820 0.181 0.000 1.873 354 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 354 A C 2.257 179.914 177.584 0.121 0.000 1.186 354 A CA 1.430 53.547 52.037 0.132 0.000 0.616 354 A CB -0.779 18.272 19.000 0.086 0.000 0.823 354 A HN 0.341 nan 8.150 nan 0.000 0.442 355 L N -0.058 121.220 121.223 0.091 0.000 2.046 355 L HA -0.085 4.254 4.340 -0.000 0.000 0.208 355 L C 2.645 179.545 176.870 0.050 0.000 1.077 355 L CA 2.216 57.092 54.840 0.060 0.000 0.747 355 L CB -0.838 41.248 42.059 0.045 0.000 0.896 355 L HN 0.351 nan 8.230 nan 0.000 0.432 356 A N -1.375 121.479 122.820 0.056 0.000 1.908 356 A HA -0.326 3.993 4.320 -0.000 0.000 0.218 356 A C 2.295 179.909 177.584 0.050 0.000 1.181 356 A CA 1.961 54.019 52.037 0.036 0.000 0.627 356 A CB -1.062 17.943 19.000 0.009 0.000 0.818 356 A HN 0.728 nan 8.150 nan 0.000 0.445 357 H N -0.305 118.777 119.070 0.019 0.000 2.389 357 H HA 0.146 4.702 4.556 -0.000 0.000 0.299 357 H C 2.158 177.490 175.328 0.006 0.000 1.081 357 H CA 1.535 57.594 56.048 0.017 0.000 1.345 357 H CB -0.221 29.557 29.762 0.027 0.000 1.393 357 H HN 0.390 nan 8.280 nan 0.000 0.520 358 A N 0.530 123.334 122.820 -0.027 0.000 1.902 358 A HA -0.098 4.221 4.320 -0.000 0.000 0.217 358 A C 2.456 179.976 177.584 -0.106 0.000 1.181 358 A CA 1.442 53.437 52.037 -0.070 0.000 0.623 358 A CB -0.836 18.164 19.000 -0.001 0.000 0.818 358 A HN 0.472 nan 8.150 nan 0.000 0.443 359 L N -0.692 120.486 121.223 -0.075 0.000 2.083 359 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 359 L C 2.628 179.437 176.870 -0.100 0.000 1.083 359 L CA 1.916 56.714 54.840 -0.072 0.000 0.752 359 L CB -0.425 41.610 42.059 -0.041 0.000 0.899 359 L HN 0.488 nan 8.230 nan 0.000 0.433 360 K N 0.465 120.779 120.400 -0.143 0.000 2.057 360 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 360 K C 2.206 178.692 176.600 -0.189 0.000 1.050 360 K CA 1.336 57.528 56.287 -0.158 0.000 0.935 360 K CB -0.045 32.345 32.500 -0.184 0.000 0.715 360 K HN 0.162 nan 8.250 nan 0.000 0.439 361 M N 0.466 119.896 119.600 -0.283 0.000 2.149 361 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 361 M C 2.433 178.662 176.300 -0.118 0.000 1.064 361 M CA 1.765 56.940 55.300 -0.207 0.000 1.102 361 M CB -0.231 32.242 32.600 -0.212 0.000 1.369 361 M HN 0.354 nan 8.290 nan 0.000 0.408 362 M N 0.138 119.675 119.600 -0.106 0.000 2.098 362 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 362 M C 2.136 178.396 176.300 -0.067 0.000 1.072 362 M CA 1.814 57.068 55.300 -0.076 0.000 1.133 362 M CB -0.122 32.434 32.600 -0.073 0.000 1.344 362 M HN 0.059 nan 8.290 nan 0.000 0.414 363 R N 0.180 120.639 120.500 -0.069 0.000 2.096 363 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 363 R C 1.991 178.263 176.300 -0.047 0.000 1.127 363 R CA 1.809 57.876 56.100 -0.055 0.000 0.968 363 R CB -0.351 29.918 30.300 -0.051 0.000 0.861 363 R HN 0.583 nan 8.270 nan 0.000 0.440 364 E N 0.387 120.556 120.200 -0.053 0.000 2.204 364 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 364 E C 0.232 176.811 176.600 -0.034 0.000 0.989 364 E CA 0.825 57.201 56.400 -0.040 0.000 0.824 364 E CB 0.247 29.921 29.700 -0.044 0.000 0.756 364 E HN 0.385 nan 8.360 nan 0.000 0.477 365 Q N -0.454 119.322 119.800 -0.040 0.000 3.484 365 Q HA 0.143 4.483 4.340 -0.000 0.000 0.255 365 Q C -2.298 173.681 176.000 -0.035 0.000 0.909 365 Q CA -1.300 54.483 55.803 -0.033 0.000 0.774 365 Q CB 1.522 30.241 28.738 -0.031 0.000 1.431 365 Q HN 0.024 nan 8.270 nan 0.000 0.423 366 P HA -0.179 nan 4.420 nan 0.000 0.221 366 P C 0.593 177.875 177.300 -0.030 0.000 1.145 366 P CA 1.197 64.276 63.100 -0.035 0.000 0.795 366 P CB 0.408 32.088 31.700 -0.033 0.000 0.775 367 E N -0.822 119.363 120.200 -0.025 0.000 2.463 367 E HA 0.053 4.403 4.350 -0.000 0.000 0.193 367 E C 0.483 177.071 176.600 -0.020 0.000 1.041 367 E CA -0.004 56.383 56.400 -0.021 0.000 0.879 367 E CB -0.099 29.591 29.700 -0.018 0.000 0.997 367 E HN 0.326 nan 8.360 nan 0.000 0.478 368 K N 2.026 122.412 120.400 -0.023 0.000 2.276 368 K HA 0.067 4.387 4.320 -0.000 0.000 0.285 368 K C -0.143 176.444 176.600 -0.021 0.000 1.062 368 K CA -0.159 56.115 56.287 -0.021 0.000 0.918 368 K CB 0.630 33.115 32.500 -0.025 0.000 1.055 368 K HN -0.144 nan 8.250 nan 0.000 0.477 369 E N 4.662 124.852 120.200 -0.017 0.000 2.257 369 E HA -0.024 4.326 4.350 -0.000 0.000 0.278 369 E C -1.128 175.464 176.600 -0.014 0.000 1.049 369 E CA -0.063 56.329 56.400 -0.013 0.000 0.876 369 E CB 0.557 30.252 29.700 -0.009 0.000 1.035 369 E HN 0.607 nan 8.360 nan 0.000 0.419 370 Q N 3.590 123.383 119.800 -0.013 0.000 2.320 370 Q HA 0.368 4.708 4.340 -0.000 0.000 0.272 370 Q C -1.725 174.275 176.000 -0.000 0.000 1.023 370 Q CA -1.041 54.755 55.803 -0.012 0.000 0.855 370 Q CB 1.188 29.913 28.738 -0.022 0.000 1.367 370 Q HN 0.426 nan 8.270 nan 0.000 0.406 371 L N 3.616 124.843 121.223 0.006 0.000 2.276 371 L HA 0.546 4.886 4.340 -0.000 0.000 0.286 371 L C -1.805 175.078 176.870 0.021 0.000 1.024 371 L CA -0.353 54.509 54.840 0.037 0.000 0.826 371 L CB 1.010 43.093 42.059 0.041 0.000 1.211 371 L HN 0.728 nan 8.230 nan 0.000 0.422 372 L N 5.507 126.758 121.223 0.047 0.000 2.342 372 L HA 0.738 5.078 4.340 -0.000 0.000 0.271 372 L C -0.868 176.047 176.870 0.075 0.000 1.008 372 L CA -1.084 53.773 54.840 0.027 0.000 0.818 372 L CB 2.179 44.245 42.059 0.011 0.000 1.296 372 L HN 0.218 nan 8.230 nan 0.000 0.427 373 V N 2.869 122.805 119.914 0.035 0.000 2.487 373 V HA 0.423 4.543 4.120 -0.000 0.000 0.298 373 V C -0.219 175.910 176.094 0.058 0.000 1.028 373 V CA -0.628 61.713 62.300 0.068 0.000 0.860 373 V CB 2.374 34.209 31.823 0.021 0.000 0.991 373 V HN 0.428 nan 8.190 nan 0.000 0.427 374 V N 4.344 124.303 119.914 0.075 0.000 2.435 374 V HA 0.341 4.461 4.120 -0.000 0.000 0.290 374 V C 0.379 176.511 176.094 0.065 0.000 1.030 374 V CA -0.631 61.708 62.300 0.067 0.000 0.881 374 V CB 1.739 33.597 31.823 0.058 0.000 0.983 374 V HN 0.925 nan 8.190 nan 0.000 0.445 375 N N 3.932 122.664 118.700 0.053 0.000 2.402 375 N HA 0.172 4.912 4.740 -0.000 0.000 0.252 375 N C -0.610 174.913 175.510 0.023 0.000 1.118 375 N CA -0.699 52.372 53.050 0.034 0.000 0.945 375 N CB 0.610 39.094 38.487 -0.004 0.000 1.147 375 N HN 0.498 nan 8.380 nan 0.000 0.495 376 L N 4.780 126.025 121.223 0.037 0.000 2.404 376 L HA 0.079 4.419 4.340 -0.000 0.000 0.277 376 L C 1.611 178.506 176.870 0.042 0.000 1.184 376 L CA 0.176 55.039 54.840 0.038 0.000 1.013 376 L CB 0.097 42.178 42.059 0.037 0.000 1.318 376 L HN 0.576 nan 8.230 nan 0.000 0.435 377 S N 1.189 116.906 115.700 0.027 0.000 2.440 377 S HA 0.119 4.588 4.470 -0.000 0.000 0.238 377 S C 0.900 175.591 174.600 0.151 0.000 1.010 377 S CA 0.504 58.736 58.200 0.052 0.000 0.972 377 S CB -0.323 62.843 63.200 -0.056 0.000 0.774 377 S HN 0.686 nan 8.310 nan 0.000 0.501 378 G N 0.584 109.446 108.800 0.103 0.000 2.576 378 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 378 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 378 G C -1.386 173.553 174.900 0.064 0.000 1.442 378 G CA -1.303 43.852 45.100 0.092 0.000 0.792 378 G HN 0.457 nan 8.290 nan 0.000 0.491 379 R N -1.015 119.514 120.500 0.049 0.000 2.532 379 R HA 0.667 5.006 4.340 -0.000 0.000 0.272 379 R C 0.615 176.954 176.300 0.065 0.000 1.032 379 R CA -0.180 55.940 56.100 0.034 0.000 1.089 379 R CB 1.487 31.795 30.300 0.014 0.000 1.098 379 R HN 0.714 nan 8.270 nan 0.000 0.526 380 G N 0.192 109.035 108.800 0.072 0.000 3.605 380 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.277 380 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.277 380 G C 0.260 175.256 174.900 0.161 0.000 1.093 380 G CA -0.338 44.871 45.100 0.181 0.000 0.821 380 G HN 0.707 nan 8.290 nan 0.000 0.532 381 D N 1.820 122.261 120.400 0.069 0.000 2.182 381 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 381 D C 2.354 178.665 176.300 0.018 0.000 0.986 381 D CA 1.136 55.152 54.000 0.027 0.000 0.847 381 D CB 0.170 40.975 40.800 0.008 0.000 0.942 381 D HN 0.616 nan 8.370 nan 0.000 0.467 382 K N 0.573 121.009 120.400 0.059 0.000 2.362 382 K HA -0.079 4.240 4.320 -0.000 0.000 0.200 382 K C 0.824 177.475 176.600 0.085 0.000 1.046 382 K CA 1.031 57.366 56.287 0.080 0.000 0.952 382 K CB 0.225 32.774 32.500 0.083 0.000 0.753 382 K HN -0.051 nan 8.250 nan 0.000 0.466 383 D N 0.883 121.331 120.400 0.079 0.000 2.349 383 D HA 0.070 4.709 4.640 -0.000 0.000 0.214 383 D C 1.637 177.907 176.300 -0.049 0.000 1.063 383 D CA 0.019 54.038 54.000 0.031 0.000 0.847 383 D CB 0.301 41.116 40.800 0.026 0.000 0.933 383 D HN 0.133 nan 8.370 nan 0.000 0.513 384 I N 0.654 121.182 120.570 -0.071 0.000 2.194 384 I HA -0.260 3.910 4.170 -0.000 0.000 0.246 384 I C 2.033 178.037 176.117 -0.188 0.000 1.093 384 I CA 1.210 62.411 61.300 -0.164 0.000 1.355 384 I CB -1.012 36.771 38.000 -0.361 0.000 1.046 384 I HN -0.045 nan 8.210 nan 0.000 0.413 385 F N 1.227 121.195 119.950 0.029 0.000 2.186 385 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 385 F C 2.728 178.548 175.800 0.033 0.000 1.090 385 F CA 1.278 59.282 58.000 0.008 0.000 1.307 385 F CB -1.627 37.359 39.000 -0.023 0.000 1.019 385 F HN 0.011 nan 8.300 nan 0.000 0.489 386 T N -0.172 114.478 114.554 0.160 0.000 2.708 386 T HA -0.129 4.220 4.350 -0.000 0.000 0.266 386 T C 2.286 176.993 174.700 0.012 0.000 1.037 386 T CA 1.524 63.669 62.100 0.075 0.000 1.146 386 T CB -0.575 68.304 68.868 0.019 0.000 0.865 386 T HN 0.032 nan 8.240 nan 0.000 0.435 387 V N 1.380 121.237 119.914 -0.095 0.000 2.358 387 V HA -0.182 3.937 4.120 -0.000 0.000 0.246 387 V C 2.400 178.485 176.094 -0.015 0.000 1.047 387 V CA 1.647 63.847 62.300 -0.166 0.000 1.035 387 V CB -0.744 30.820 31.823 -0.432 0.000 0.658 387 V HN 0.610 nan 8.190 nan 0.000 0.452 388 H N 0.914 119.965 119.070 -0.031 0.000 2.290 388 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 388 H C 2.095 177.445 175.328 0.036 0.000 1.087 388 H CA 2.319 58.380 56.048 0.021 0.000 1.291 388 H CB -0.282 29.518 29.762 0.063 0.000 1.369 388 H HN 0.392 nan 8.280 nan 0.000 0.492 389 D N 0.626 121.228 120.400 0.336 0.000 2.123 389 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 389 D C 2.591 178.939 176.300 0.080 0.000 0.992 389 D CA 1.290 55.428 54.000 0.231 0.000 0.833 389 D CB -0.363 40.546 40.800 0.180 0.000 0.954 389 D HN 0.485 nan 8.370 nan 0.000 0.455 390 I N 0.438 121.037 120.570 0.048 0.000 2.226 390 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 390 I C 2.467 178.576 176.117 -0.013 0.000 1.100 390 I CA 0.661 61.973 61.300 0.019 0.000 1.374 390 I CB -0.214 37.793 38.000 0.012 0.000 1.057 390 I HN -0.022 nan 8.210 nan 0.000 0.413 391 L N 0.663 121.857 121.223 -0.048 0.000 2.017 391 L HA -0.240 4.099 4.340 -0.000 0.000 0.208 391 L C 2.693 179.510 176.870 -0.089 0.000 1.073 391 L CA 1.556 56.353 54.840 -0.073 0.000 0.745 391 L CB -0.631 41.365 42.059 -0.104 0.000 0.894 391 L HN 0.247 nan 8.230 nan 0.000 0.432 392 K N 0.542 120.860 120.400 -0.138 0.000 2.026 392 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 392 K C 2.102 178.680 176.600 -0.037 0.000 1.048 392 K CA 1.365 57.587 56.287 -0.108 0.000 0.929 392 K CB -0.123 32.308 32.500 -0.115 0.000 0.713 392 K HN 0.255 nan 8.250 nan 0.000 0.439 393 A N 1.326 124.138 122.820 -0.013 0.000 2.076 393 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 393 A C 1.662 179.242 177.584 -0.005 0.000 1.160 393 A CA 1.343 53.381 52.037 0.002 0.000 0.653 393 A CB -0.326 18.682 19.000 0.015 0.000 0.801 393 A HN 0.368 nan 8.150 nan 0.000 0.455 394 R N -1.039 119.453 120.500 -0.014 0.000 2.427 394 R HA 0.345 4.684 4.340 -0.000 0.000 0.262 394 R C 1.027 177.317 176.300 -0.016 0.000 0.943 394 R CA 0.283 56.376 56.100 -0.012 0.000 1.081 394 R CB -0.043 30.251 30.300 -0.010 0.000 1.166 394 R HN 0.572 nan 8.270 nan 0.000 0.534 395 G N 0.824 109.611 108.800 -0.021 0.000 2.801 395 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.244 395 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.244 395 G C -0.318 174.566 174.900 -0.025 0.000 1.385 395 G CA -0.081 45.007 45.100 -0.021 0.000 0.894 395 G HN 0.520 nan 8.290 nan 0.000 0.562 396 E N 0.000 120.187 120.200 -0.021 0.000 2.725 396 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 396 E CA 0.000 nan 56.400 nan 0.000 0.976 396 E CB 0.000 nan 29.700 nan 0.000 0.812 396 E HN 0.000 nan 8.360 nan 0.000 0.440