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 2clo_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 K 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 0.000 174.691 174.700 -0.015 0.000 1.109 2 T CA 0.000 62.086 62.100 -0.024 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 3 T N -0.362 114.183 114.554 -0.014 0.000 2.901 3 T HA 0.678 5.028 4.350 -0.000 0.000 0.293 3 T C 1.052 175.758 174.700 0.010 0.000 1.084 3 T CA -1.198 60.910 62.100 0.012 0.000 1.008 3 T CB 1.418 70.304 68.868 0.030 0.000 1.170 3 T HN 0.581 nan 8.240 nan 0.000 0.509 4 L N -0.205 121.040 121.223 0.038 0.000 2.179 4 L HA 0.307 4.647 4.340 -0.000 0.000 0.208 4 L C 0.431 177.318 176.870 0.028 0.000 1.096 4 L CA 0.744 55.600 54.840 0.027 0.000 0.779 4 L CB -0.327 41.751 42.059 0.031 0.000 0.922 4 L HN 0.419 nan 8.230 nan 0.000 0.443 5 L N -1.070 120.193 121.223 0.067 0.000 2.323 5 L HA 0.350 4.690 4.340 -0.000 0.000 0.265 5 L C -0.168 176.608 176.870 -0.156 0.000 1.012 5 L CA -0.910 53.946 54.840 0.026 0.000 0.820 5 L CB 1.259 43.416 42.059 0.163 0.000 1.334 5 L HN -0.103 nan 8.230 nan 0.000 0.427 6 N N 1.766 120.331 118.700 -0.225 0.000 2.452 6 N HA 0.119 4.859 4.740 -0.000 0.000 0.266 6 N C -2.011 173.103 175.510 -0.660 0.000 1.175 6 N CA -1.328 51.516 53.050 -0.343 0.000 0.945 6 N CB 1.335 39.653 38.487 -0.281 0.000 1.063 6 N HN 0.286 nan 8.380 nan 0.000 0.472 7 P HA 0.072 nan 4.420 nan 0.000 0.241 7 P C -0.758 176.125 177.300 -0.695 0.000 1.191 7 P CA 0.804 63.314 63.100 -0.983 0.000 0.771 7 P CB 0.084 31.372 31.700 -0.686 0.000 0.929 8 Y N -1.324 118.683 120.300 -0.488 0.000 2.487 8 Y HA 0.501 5.050 4.550 -0.000 0.000 0.337 8 Y C -0.010 175.502 175.900 -0.647 0.000 1.076 8 Y CA -0.892 56.985 58.100 -0.371 0.000 1.115 8 Y CB 1.186 39.522 38.460 -0.207 0.000 1.235 8 Y HN -0.301 nan 8.280 nan 0.000 0.468 9 F N 1.977 121.954 119.950 0.045 0.000 2.443 9 F HA 0.517 5.044 4.527 -0.000 0.000 0.369 9 F C 0.823 176.473 175.800 -0.250 0.000 1.090 9 F CA -0.372 57.464 58.000 -0.273 0.000 1.129 9 F CB 0.852 39.825 39.000 -0.045 0.000 1.367 9 F HN 0.771 nan 8.300 nan 0.000 0.465 10 G N 2.848 111.455 108.800 -0.322 0.000 2.561 10 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.289 10 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.289 10 G C 1.137 176.027 174.900 -0.017 0.000 1.169 10 G CA 0.536 45.635 45.100 -0.002 0.000 0.980 10 G HN 0.663 nan 8.290 nan 0.000 0.550 11 E N 0.195 120.305 120.200 -0.151 0.000 2.474 11 E HA 0.329 4.679 4.350 -0.000 0.000 0.194 11 E C 0.250 176.755 176.600 -0.159 0.000 1.041 11 E CA -0.037 56.166 56.400 -0.328 0.000 0.874 11 E CB 0.072 29.447 29.700 -0.542 0.000 0.914 11 E HN 0.362 nan 8.360 nan 0.000 0.498 12 F N 1.064 121.247 119.950 0.388 0.000 2.399 12 F HA 0.590 5.117 4.527 -0.000 0.000 0.334 12 F C 1.279 177.306 175.800 0.378 0.000 1.097 12 F CA 0.411 58.640 58.000 0.381 0.000 1.076 12 F CB 1.743 40.925 39.000 0.303 0.000 1.162 12 F HN 0.147 nan 8.300 nan 0.000 0.495 13 G N 0.486 109.515 108.800 0.381 0.000 2.456 13 G HA2 0.449 4.409 3.960 -0.000 0.000 0.204 13 G HA3 0.449 4.409 3.960 -0.000 0.000 0.204 13 G C -0.117 174.611 174.900 -0.286 0.000 1.193 13 G CA -0.082 45.044 45.100 0.044 0.000 1.220 13 G HN 1.900 nan 8.290 nan 0.000 0.565 14 G N -1.348 106.927 108.800 -0.875 0.000 2.685 14 G HA2 0.340 4.300 3.960 -0.000 0.000 0.387 14 G HA3 0.340 4.300 3.960 -0.000 0.000 0.387 14 G C -0.137 174.628 174.900 -0.225 0.000 1.324 14 G CA 0.437 45.089 45.100 -0.747 0.000 0.878 14 G HN 1.606 nan 8.290 nan 0.000 0.527 15 M N 0.338 119.771 119.600 -0.279 0.000 2.389 15 M HA 0.327 4.807 4.480 -0.000 0.000 0.206 15 M C -1.072 175.107 176.300 -0.201 0.000 0.976 15 M CA -0.123 55.094 55.300 -0.138 0.000 0.648 15 M CB 1.194 33.733 32.600 -0.103 0.000 1.474 15 M HN 0.412 nan 8.290 nan 0.000 0.398 16 Y N 1.700 121.994 120.300 -0.010 0.000 2.667 16 Y HA 0.376 4.926 4.550 -0.000 0.000 0.340 16 Y C 0.406 176.305 175.900 -0.002 0.000 1.303 16 Y CA -0.727 57.380 58.100 0.011 0.000 1.769 16 Y CB -0.164 38.320 38.460 0.039 0.000 1.804 16 Y HN 0.323 nan 8.280 nan 0.000 0.451 17 V N -1.440 118.510 119.914 0.060 0.000 3.074 17 V HA 0.754 4.873 4.120 -0.000 0.000 0.314 17 V C -2.595 173.502 176.094 0.004 0.000 1.117 17 V CA -3.341 58.979 62.300 0.034 0.000 1.014 17 V CB 1.595 33.423 31.823 0.010 0.000 1.057 17 V HN 0.082 nan 8.190 nan 0.000 0.438 18 P HA 0.172 nan 4.420 nan 0.000 0.267 18 P C 0.456 177.718 177.300 -0.064 0.000 1.200 18 P CA 0.077 63.163 63.100 -0.023 0.000 0.772 18 P CB 0.559 32.244 31.700 -0.025 0.000 0.855 19 Q N 2.218 121.984 119.800 -0.057 0.000 2.173 19 Q HA -0.213 4.127 4.340 -0.000 0.000 0.208 19 Q C 1.582 177.510 176.000 -0.120 0.000 0.989 19 Q CA 1.689 57.447 55.803 -0.076 0.000 0.872 19 Q CB -0.971 27.736 28.738 -0.053 0.000 0.909 19 Q HN 0.467 nan 8.270 nan 0.000 0.420 20 I N -0.629 119.864 120.570 -0.129 0.000 2.454 20 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 20 I C 1.463 177.358 176.117 -0.370 0.000 1.156 20 I CA 1.198 62.383 61.300 -0.193 0.000 1.433 20 I CB 0.011 37.926 38.000 -0.141 0.000 1.082 20 I HN 0.295 nan 8.210 nan 0.000 0.432 21 L N -0.751 120.272 121.223 -0.334 0.000 2.567 21 L HA 0.014 4.353 4.340 -0.000 0.000 0.225 21 L C 2.106 178.738 176.870 -0.397 0.000 1.119 21 L CA -0.081 54.475 54.840 -0.473 0.000 0.871 21 L CB -0.255 41.623 42.059 -0.302 0.000 1.036 21 L HN 0.197 nan 8.230 nan 0.000 0.459 22 M N 0.020 119.464 119.600 -0.260 0.000 2.149 22 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 22 M C -0.241 175.947 176.300 -0.186 0.000 1.064 22 M CA 1.908 57.102 55.300 -0.178 0.000 1.102 22 M CB -1.993 30.534 32.600 -0.122 0.000 1.369 22 M HN 0.021 nan 8.290 nan 0.000 0.408 23 P HA -0.077 nan 4.420 nan 0.000 0.216 23 P C 1.326 178.543 177.300 -0.137 0.000 1.150 23 P CA 1.909 64.922 63.100 -0.146 0.000 0.837 23 P CB -0.155 31.481 31.700 -0.108 0.000 0.786 24 A N -0.644 121.970 122.820 -0.343 0.000 1.902 24 A HA -0.161 4.158 4.320 -0.000 0.000 0.217 24 A C 2.180 179.722 177.584 -0.070 0.000 1.181 24 A CA 1.419 53.293 52.037 -0.273 0.000 0.623 24 A CB -1.626 16.801 19.000 -0.955 0.000 0.818 24 A HN 0.109 nan 8.150 nan 0.000 0.443 25 L N -0.665 120.502 121.223 -0.094 0.000 2.093 25 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 25 L C 2.321 179.171 176.870 -0.033 0.000 1.085 25 L CA 1.625 56.468 54.840 0.006 0.000 0.755 25 L CB -0.701 41.357 42.059 -0.001 0.000 0.904 25 L HN 0.501 nan 8.230 nan 0.000 0.435 26 N N -0.580 118.098 118.700 -0.036 0.000 2.142 26 N HA -0.249 4.491 4.740 -0.000 0.000 0.186 26 N C 1.899 177.405 175.510 -0.006 0.000 1.023 26 N CA 0.904 53.942 53.050 -0.021 0.000 0.852 26 N CB -0.037 38.437 38.487 -0.022 0.000 0.998 26 N HN 0.366 nan 8.380 nan 0.000 0.424 27 Q N 0.859 120.668 119.800 0.015 0.000 2.050 27 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 27 Q C 2.147 178.171 176.000 0.039 0.000 0.980 27 Q CA 1.100 56.926 55.803 0.039 0.000 0.840 27 Q CB -0.047 28.739 28.738 0.080 0.000 0.898 27 Q HN 0.288 nan 8.270 nan 0.000 0.424 28 L N 1.315 122.571 121.223 0.056 0.000 2.046 28 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 28 L C 2.233 179.075 176.870 -0.047 0.000 1.077 28 L CA 2.216 57.070 54.840 0.023 0.000 0.747 28 L CB -0.649 41.433 42.059 0.037 0.000 0.896 28 L HN 0.355 nan 8.230 nan 0.000 0.432 29 E N -0.650 119.500 120.200 -0.084 0.000 2.077 29 E HA -0.298 4.052 4.350 -0.000 0.000 0.193 29 E C 2.103 178.717 176.600 0.024 0.000 0.989 29 E CA 1.468 57.824 56.400 -0.073 0.000 0.800 29 E CB -0.139 29.503 29.700 -0.097 0.000 0.746 29 E HN 0.700 nan 8.360 nan 0.000 0.452 30 E N -0.260 119.942 120.200 0.002 0.000 2.072 30 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 30 E C 1.923 178.506 176.600 -0.027 0.000 0.985 30 E CA 0.890 57.285 56.400 -0.008 0.000 0.801 30 E CB -0.097 29.598 29.700 -0.008 0.000 0.750 30 E HN 0.325 nan 8.360 nan 0.000 0.452 31 A N 0.606 123.415 122.820 -0.017 0.000 1.930 31 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 31 A C 1.947 179.477 177.584 -0.089 0.000 1.175 31 A CA 1.175 53.183 52.037 -0.048 0.000 0.627 31 A CB -0.782 18.203 19.000 -0.025 0.000 0.815 31 A HN 0.496 nan 8.150 nan 0.000 0.443 32 F N 0.845 120.678 119.950 -0.195 0.000 2.102 32 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 32 F C 2.197 177.869 175.800 -0.213 0.000 1.105 32 F CA 1.942 59.798 58.000 -0.239 0.000 1.239 32 F CB -0.501 38.340 39.000 -0.265 0.000 0.991 32 F HN 0.016 nan 8.300 nan 0.000 0.474 33 V N 2.529 122.277 119.914 -0.276 0.000 2.332 33 V HA -0.342 3.778 4.120 -0.000 0.000 0.248 33 V C 2.627 178.533 176.094 -0.314 0.000 1.055 33 V CA 2.456 64.555 62.300 -0.334 0.000 1.038 33 V CB -1.040 30.715 31.823 -0.113 0.000 0.651 33 V HN 0.467 nan 8.190 nan 0.000 0.450 34 R N 1.444 121.804 120.500 -0.232 0.000 2.075 34 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 34 R C 2.266 178.406 176.300 -0.265 0.000 1.126 34 R CA 1.607 57.591 56.100 -0.193 0.000 0.963 34 R CB -0.866 29.357 30.300 -0.129 0.000 0.858 34 R HN 0.363 nan 8.270 nan 0.000 0.435 35 A N 1.436 124.003 122.820 -0.420 0.000 1.933 35 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 35 A C 2.089 179.360 177.584 -0.522 0.000 1.175 35 A CA 1.189 52.816 52.037 -0.684 0.000 0.628 35 A CB -0.353 17.839 19.000 -1.347 0.000 0.814 35 A HN 0.350 nan 8.150 nan 0.000 0.444 36 Q N -0.519 118.974 119.800 -0.512 0.000 2.364 36 Q HA -0.059 4.281 4.340 -0.000 0.000 0.207 36 Q C 0.849 176.754 176.000 -0.158 0.000 0.970 36 Q CA 0.883 56.485 55.803 -0.334 0.000 0.888 36 Q CB -0.026 28.381 28.738 -0.552 0.000 0.951 36 Q HN 0.474 nan 8.270 nan 0.000 0.469 37 K N 0.503 120.809 120.400 -0.156 0.000 2.358 37 K HA 0.087 4.406 4.320 -0.000 0.000 0.200 37 K C -0.191 176.388 176.600 -0.035 0.000 1.030 37 K CA -0.019 56.221 56.287 -0.079 0.000 1.097 37 K CB 0.609 33.058 32.500 -0.085 0.000 0.862 37 K HN 0.012 nan 8.250 nan 0.000 0.534 38 D N 1.595 121.982 120.400 -0.022 0.000 2.396 38 D HA 0.165 4.804 4.640 -0.000 0.000 0.225 38 D C -1.967 174.394 176.300 0.102 0.000 1.121 38 D CA -2.323 51.700 54.000 0.038 0.000 0.853 38 D CB 1.853 42.681 40.800 0.048 0.000 1.043 38 D HN -0.172 nan 8.370 nan 0.000 0.500 39 P HA -0.117 nan 4.420 nan 0.000 0.218 39 P C 1.036 178.387 177.300 0.085 0.000 1.148 39 P CA 0.881 64.025 63.100 0.073 0.000 0.822 39 P CB 0.482 32.206 31.700 0.042 0.000 0.784 40 E N -1.743 118.509 120.200 0.087 0.000 2.072 40 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 40 E C 1.713 178.371 176.600 0.097 0.000 0.985 40 E CA 0.661 57.105 56.400 0.072 0.000 0.801 40 E CB -0.499 29.237 29.700 0.061 0.000 0.750 40 E HN 0.123 nan 8.360 nan 0.000 0.452 41 F N 1.292 121.247 119.950 0.009 0.000 2.113 41 F HA -0.209 4.318 4.527 -0.000 0.000 0.297 41 F C 2.220 178.054 175.800 0.058 0.000 1.103 41 F CA 1.289 59.296 58.000 0.011 0.000 1.248 41 F CB -0.007 38.989 39.000 -0.006 0.000 0.999 41 F HN -0.009 nan 8.300 nan 0.000 0.475 42 Q N 0.605 120.591 119.800 0.310 0.000 2.124 42 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 42 Q C 2.494 178.546 176.000 0.088 0.000 0.977 42 Q CA 1.506 57.457 55.803 0.247 0.000 0.850 42 Q CB -1.160 27.706 28.738 0.214 0.000 0.901 42 Q HN 0.557 nan 8.270 nan 0.000 0.429 43 A N 0.761 123.607 122.820 0.043 0.000 1.898 43 A HA -0.231 4.088 4.320 -0.000 0.000 0.216 43 A C 2.116 179.678 177.584 -0.038 0.000 1.181 43 A CA 1.659 53.695 52.037 -0.000 0.000 0.620 43 A CB -0.525 18.476 19.000 0.003 0.000 0.819 43 A HN 0.420 nan 8.150 nan 0.000 0.442 44 Q N -1.776 117.975 119.800 -0.081 0.000 2.079 44 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 44 Q C 1.871 177.812 176.000 -0.100 0.000 0.974 44 Q CA 1.720 57.448 55.803 -0.123 0.000 0.840 44 Q CB -0.296 28.320 28.738 -0.203 0.000 0.898 44 Q HN 0.571 nan 8.270 nan 0.000 0.430 45 F N 0.845 120.568 119.950 -0.378 0.000 2.102 45 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 45 F C 2.035 177.730 175.800 -0.175 0.000 1.105 45 F CA 1.387 59.178 58.000 -0.348 0.000 1.239 45 F CB -1.008 37.737 39.000 -0.425 0.000 0.991 45 F HN 0.174 nan 8.300 nan 0.000 0.474 46 A N -0.297 122.446 122.820 -0.129 0.000 1.933 46 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 46 A C 2.234 179.747 177.584 -0.118 0.000 1.175 46 A CA 1.848 53.770 52.037 -0.191 0.000 0.628 46 A CB -1.178 17.757 19.000 -0.109 0.000 0.814 46 A HN 0.506 nan 8.150 nan 0.000 0.444 47 D N 0.047 120.406 120.400 -0.070 0.000 2.117 47 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 47 D C 1.959 178.245 176.300 -0.025 0.000 0.987 47 D CA 1.289 55.262 54.000 -0.045 0.000 0.829 47 D CB -0.095 40.680 40.800 -0.041 0.000 0.961 47 D HN 0.459 nan 8.370 nan 0.000 0.460 48 L N 0.322 121.535 121.223 -0.016 0.000 2.046 48 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 48 L C 2.837 179.753 176.870 0.076 0.000 1.077 48 L CA 0.567 55.432 54.840 0.042 0.000 0.747 48 L CB -0.406 41.677 42.059 0.039 0.000 0.896 48 L HN 0.090 nan 8.230 nan 0.000 0.432 49 L N -0.134 121.071 121.223 -0.030 0.000 2.042 49 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 49 L C 2.708 179.554 176.870 -0.041 0.000 1.076 49 L CA 1.513 56.311 54.840 -0.070 0.000 0.749 49 L CB -0.463 41.440 42.059 -0.259 0.000 0.893 49 L HN 0.272 nan 8.230 nan 0.000 0.432 50 K N -0.030 120.340 120.400 -0.050 0.000 2.005 50 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 50 K C 1.779 178.368 176.600 -0.018 0.000 1.044 50 K CA 1.277 57.541 56.287 -0.038 0.000 0.942 50 K CB 0.090 32.564 32.500 -0.044 0.000 0.727 50 K HN 0.245 nan 8.250 nan 0.000 0.439 51 N N -0.629 118.072 118.700 0.001 0.000 2.424 51 N HA -0.090 4.650 4.740 -0.000 0.000 0.178 51 N C 1.119 176.656 175.510 0.044 0.000 1.060 51 N CA 0.680 53.736 53.050 0.011 0.000 0.901 51 N CB 0.252 38.746 38.487 0.011 0.000 0.979 51 N HN 0.292 nan 8.380 nan 0.000 0.451 52 Y N 0.686 120.939 120.300 -0.078 0.000 2.576 52 Y HA 0.397 4.947 4.550 -0.000 0.000 0.282 52 Y C 2.134 177.959 175.900 -0.124 0.000 1.139 52 Y CA 0.587 58.619 58.100 -0.113 0.000 1.265 52 Y CB -0.275 38.136 38.460 -0.081 0.000 1.376 52 Y HN -0.059 nan 8.280 nan 0.000 0.511 53 A N -0.381 122.404 122.820 -0.059 0.000 2.021 53 A HA 0.346 4.665 4.320 -0.000 0.000 0.216 53 A C 1.774 179.325 177.584 -0.056 0.000 1.163 53 A CA 1.161 53.159 52.037 -0.065 0.000 0.676 53 A CB -1.048 17.997 19.000 0.073 0.000 0.818 53 A HN 1.054 nan 8.150 nan 0.000 0.453 54 G N -1.067 107.700 108.800 -0.055 0.000 2.138 54 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.193 54 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.193 54 G C 0.151 175.037 174.900 -0.024 0.000 0.998 54 G CA -0.027 45.047 45.100 -0.043 0.000 0.668 54 G HN 0.535 nan 8.290 nan 0.000 0.516 55 R N 0.898 121.383 120.500 -0.025 0.000 2.582 55 R HA 0.408 4.748 4.340 -0.000 0.000 0.271 55 R C -1.976 174.307 176.300 -0.029 0.000 1.078 55 R CA -0.964 55.120 56.100 -0.026 0.000 1.127 55 R CB 0.594 30.867 30.300 -0.046 0.000 1.038 55 R HN 0.242 nan 8.270 nan 0.000 0.500 56 P HA 0.049 nan 4.420 nan 0.000 0.277 56 P C -0.515 176.785 177.300 -0.000 0.000 1.240 56 P CA -0.340 62.753 63.100 -0.012 0.000 0.798 56 P CB 0.926 32.620 31.700 -0.010 0.000 0.979 57 T N -1.427 113.134 114.554 0.011 0.000 2.922 57 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 57 T C 0.493 175.210 174.700 0.027 0.000 1.005 57 T CA -0.783 61.330 62.100 0.020 0.000 1.061 57 T CB 0.730 69.617 68.868 0.031 0.000 1.007 57 T HN 0.540 nan 8.240 nan 0.000 0.502 58 A N 1.616 124.455 122.820 0.030 0.000 2.386 58 A HA 0.539 4.858 4.320 -0.000 0.000 0.246 58 A C -0.139 177.482 177.584 0.062 0.000 1.089 58 A CA -0.617 51.445 52.037 0.041 0.000 0.790 58 A CB -0.154 18.869 19.000 0.039 0.000 1.042 58 A HN 0.925 nan 8.150 nan 0.000 0.497 59 L N 1.378 122.652 121.223 0.084 0.000 2.353 59 L HA 0.441 4.781 4.340 -0.000 0.000 0.270 59 L C -0.217 176.786 176.870 0.221 0.000 1.003 59 L CA 0.262 55.182 54.840 0.133 0.000 0.862 59 L CB 1.313 43.419 42.059 0.079 0.000 1.221 59 L HN 0.618 nan 8.230 nan 0.000 0.430 60 T N 4.064 118.728 114.554 0.183 0.000 2.771 60 T HA 0.251 4.601 4.350 -0.000 0.000 0.291 60 T C -0.151 174.567 174.700 0.029 0.000 0.954 60 T CA -0.356 61.812 62.100 0.112 0.000 1.045 60 T CB 0.797 69.690 68.868 0.042 0.000 0.917 60 T HN 0.438 nan 8.240 nan 0.000 0.484 61 K N 2.852 123.165 120.400 -0.145 0.000 2.276 61 K HA 0.300 4.619 4.320 -0.000 0.000 0.285 61 K C -0.462 175.966 176.600 -0.287 0.000 1.062 61 K CA -0.660 55.293 56.287 -0.556 0.000 0.918 61 K CB 0.223 32.310 32.500 -0.688 0.000 1.055 61 K HN 0.649 nan 8.250 nan 0.000 0.477 62 C N 3.968 123.112 119.300 -0.260 0.000 2.648 62 C HA 0.190 4.650 4.460 -0.000 0.000 0.419 62 C C 1.479 176.378 174.990 -0.152 0.000 1.352 62 C CA -0.059 58.868 59.018 -0.150 0.000 1.816 62 C CB 0.303 27.974 27.740 -0.114 0.000 2.598 62 C HN 0.975 nan 8.230 nan 0.000 0.598 63 Q N 1.599 121.338 119.800 -0.102 0.000 2.189 63 Q HA 0.164 4.503 4.340 -0.000 0.000 0.223 63 Q C 0.885 176.845 176.000 -0.066 0.000 0.828 63 Q CA 0.569 56.321 55.803 -0.085 0.000 0.967 63 Q CB -0.493 28.206 28.738 -0.066 0.000 1.139 63 Q HN 0.951 nan 8.270 nan 0.000 0.497 64 N N -1.272 117.390 118.700 -0.063 0.000 2.486 64 N HA 0.260 4.999 4.740 -0.000 0.000 0.242 64 N C 1.490 176.920 175.510 -0.134 0.000 1.083 64 N CA 0.298 53.306 53.050 -0.069 0.000 0.844 64 N CB 0.623 39.106 38.487 -0.007 0.000 1.527 64 N HN 0.263 nan 8.380 nan 0.000 0.462 65 I N 1.804 122.306 120.570 -0.113 0.000 2.567 65 I HA -0.163 4.007 4.170 -0.000 0.000 0.257 65 I C 1.428 177.467 176.117 -0.131 0.000 1.184 65 I CA 1.239 62.453 61.300 -0.144 0.000 1.451 65 I CB 0.074 38.033 38.000 -0.068 0.000 1.089 65 I HN 0.299 nan 8.210 nan 0.000 0.441 66 T N -1.995 112.494 114.554 -0.109 0.000 3.054 66 T HA 0.424 4.774 4.350 -0.000 0.000 0.255 66 T C 0.806 175.455 174.700 -0.086 0.000 1.035 66 T CA 0.086 62.132 62.100 -0.091 0.000 0.941 66 T CB -0.159 68.660 68.868 -0.081 0.000 1.026 66 T HN 0.218 nan 8.240 nan 0.000 0.533 67 A N 0.769 123.531 122.820 -0.096 0.000 2.565 67 A HA 0.489 4.809 4.320 -0.000 0.000 0.237 67 A C 1.755 179.297 177.584 -0.071 0.000 1.053 67 A CA 0.488 52.477 52.037 -0.080 0.000 0.755 67 A CB -1.105 17.844 19.000 -0.086 0.000 0.980 67 A HN 1.577 nan 8.150 nan 0.000 0.506 68 G N 1.100 109.868 108.800 -0.054 0.000 2.176 68 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.253 68 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.253 68 G C 0.544 175.418 174.900 -0.042 0.000 0.979 68 G CA 1.226 46.298 45.100 -0.046 0.000 0.641 68 G HN 2.455 nan 8.290 nan 0.000 0.530 69 T N -3.558 110.968 114.554 -0.046 0.000 2.888 69 T HA 0.718 5.068 4.350 -0.000 0.000 0.288 69 T C 0.596 175.274 174.700 -0.036 0.000 1.063 69 T CA -0.574 61.502 62.100 -0.041 0.000 1.010 69 T CB 1.681 70.520 68.868 -0.047 0.000 1.214 69 T HN 0.114 nan 8.240 nan 0.000 0.533 70 R N 0.148 120.629 120.500 -0.031 0.000 2.515 70 R HA 0.251 4.591 4.340 -0.000 0.000 0.294 70 R C -0.141 176.144 176.300 -0.024 0.000 1.021 70 R CA -0.230 55.855 56.100 -0.025 0.000 1.081 70 R CB 0.165 30.453 30.300 -0.020 0.000 1.263 70 R HN 0.559 nan 8.270 nan 0.000 0.557 71 T N 0.911 115.446 114.554 -0.032 0.000 2.837 71 T HA 0.213 4.563 4.350 -0.000 0.000 0.285 71 T C 0.054 174.733 174.700 -0.034 0.000 0.984 71 T CA 0.139 62.220 62.100 -0.031 0.000 1.049 71 T CB 1.906 70.750 68.868 -0.041 0.000 0.947 71 T HN -0.089 nan 8.240 nan 0.000 0.472 72 T N 4.089 118.633 114.554 -0.017 0.000 2.791 72 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 72 T C -0.868 173.824 174.700 -0.013 0.000 0.999 72 T CA -0.552 61.531 62.100 -0.028 0.000 0.952 72 T CB 0.730 69.614 68.868 0.026 0.000 0.938 72 T HN 0.296 nan 8.240 nan 0.000 0.444 73 L N 4.607 125.776 121.223 -0.090 0.000 2.341 73 L HA 0.666 5.005 4.340 -0.000 0.000 0.278 73 L C -1.724 175.061 176.870 -0.141 0.000 1.005 73 L CA -0.660 54.150 54.840 -0.051 0.000 0.818 73 L CB 0.829 42.858 42.059 -0.051 0.000 1.259 73 L HN 0.578 nan 8.230 nan 0.000 0.418 74 Y N 4.567 124.863 120.300 -0.007 0.000 2.468 74 Y HA 0.675 5.225 4.550 -0.000 0.000 0.342 74 Y C -0.625 175.278 175.900 0.006 0.000 1.021 74 Y CA -0.662 57.439 58.100 0.002 0.000 1.079 74 Y CB 2.052 40.517 38.460 0.008 0.000 1.226 74 Y HN 0.389 nan 8.280 nan 0.000 0.460 75 L N 3.275 124.597 121.223 0.165 0.000 2.349 75 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 75 L C -0.683 176.252 176.870 0.108 0.000 0.996 75 L CA -1.229 53.672 54.840 0.101 0.000 0.825 75 L CB 1.632 43.720 42.059 0.050 0.000 1.243 75 L HN 0.377 nan 8.230 nan 0.000 0.412 76 K N 3.692 124.147 120.400 0.092 0.000 2.316 76 K HA 0.156 4.476 4.320 -0.000 0.000 0.289 76 K C 0.091 176.729 176.600 0.063 0.000 1.070 76 K CA -0.141 56.195 56.287 0.082 0.000 0.928 76 K CB 0.439 32.988 32.500 0.081 0.000 1.039 76 K HN 0.275 nan 8.250 nan 0.000 0.480 77 R N 4.336 124.871 120.500 0.058 0.000 4.576 77 R HA 0.026 4.365 4.340 -0.000 0.000 0.185 77 R C -0.121 176.206 176.300 0.045 0.000 1.837 77 R CA -0.045 56.082 56.100 0.045 0.000 1.520 77 R CB -0.096 30.226 30.300 0.037 0.000 1.403 77 R HN 0.633 nan 8.270 nan 0.000 0.831 78 E N 0.977 121.210 120.200 0.056 0.000 2.418 78 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 78 E C 1.035 177.672 176.600 0.062 0.000 1.026 78 E CA 0.643 57.087 56.400 0.073 0.000 0.862 78 E CB 0.184 29.950 29.700 0.110 0.000 0.799 78 E HN 0.523 nan 8.360 nan 0.000 0.518 79 D N 0.168 120.596 120.400 0.046 0.000 2.310 79 D HA -0.154 4.485 4.640 -0.000 0.000 0.212 79 D C 1.647 177.957 176.300 0.017 0.000 0.965 79 D CA 0.436 54.454 54.000 0.030 0.000 0.879 79 D CB -0.220 40.590 40.800 0.016 0.000 0.921 79 D HN 0.259 nan 8.370 nan 0.000 0.510 80 L N -0.221 121.013 121.223 0.020 0.000 2.592 80 L HA 0.179 4.518 4.340 -0.000 0.000 0.227 80 L C 0.845 177.724 176.870 0.015 0.000 1.127 80 L CA -0.487 54.361 54.840 0.013 0.000 0.884 80 L CB 0.017 42.083 42.059 0.011 0.000 1.065 80 L HN 0.005 nan 8.230 nan 0.000 0.457 81 L N 0.060 121.297 121.223 0.023 0.000 2.439 81 L HA 0.093 4.433 4.340 -0.000 0.000 0.269 81 L C 0.561 177.447 176.870 0.026 0.000 1.179 81 L CA -0.034 54.823 54.840 0.028 0.000 0.828 81 L CB 0.268 42.350 42.059 0.039 0.000 1.106 81 L HN 0.052 nan 8.230 nan 0.000 0.467 82 H N 3.300 122.314 119.070 -0.093 0.000 3.125 82 H HA 0.362 4.918 4.556 -0.000 0.000 0.310 82 H C 1.024 176.297 175.328 -0.092 0.000 0.980 82 H CA 0.906 56.869 56.048 -0.141 0.000 1.422 82 H CB 0.348 29.936 29.762 -0.290 0.000 1.432 82 H HN 0.765 nan 8.280 nan 0.000 0.577 83 G N 2.482 111.002 108.800 -0.467 0.000 2.284 83 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 83 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 83 G C 1.206 176.009 174.900 -0.160 0.000 1.009 83 G CA 0.545 45.427 45.100 -0.363 0.000 0.625 83 G HN 1.837 nan 8.290 nan 0.000 0.501 84 G N -0.708 108.036 108.800 -0.094 0.000 2.157 84 G HA2 0.404 4.364 3.960 -0.000 0.000 0.239 84 G HA3 0.404 4.364 3.960 -0.000 0.000 0.239 84 G C 0.559 175.455 174.900 -0.007 0.000 0.982 84 G CA 1.075 46.152 45.100 -0.038 0.000 0.650 84 G HN 2.559 nan 8.290 nan 0.000 0.527 85 A N -0.962 121.851 122.820 -0.013 0.000 2.610 85 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 85 A C 0.820 178.410 177.584 0.010 0.000 1.086 85 A CA 0.544 52.599 52.037 0.030 0.000 0.677 85 A CB 0.070 19.069 19.000 -0.002 0.000 1.278 85 A HN 1.156 nan 8.150 nan 0.000 0.414 86 H N 0.652 119.738 119.070 0.027 0.000 2.489 86 H HA -0.067 4.489 4.556 -0.000 0.000 0.293 86 H C 0.786 176.152 175.328 0.064 0.000 1.066 86 H CA 1.503 57.577 56.048 0.043 0.000 1.305 86 H CB -0.131 29.653 29.762 0.037 0.000 1.386 86 H HN 0.551 nan 8.280 nan 0.000 0.551 87 K N 0.803 120.802 120.400 -0.669 0.000 2.173 87 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 87 K C 2.059 178.624 176.600 -0.059 0.000 1.046 87 K CA 1.504 57.577 56.287 -0.356 0.000 0.929 87 K CB -0.762 31.604 32.500 -0.223 0.000 0.720 87 K HN 0.415 nan 8.250 nan 0.000 0.453 88 T N 2.003 116.535 114.554 -0.036 0.000 2.803 88 T HA -0.105 4.245 4.350 -0.000 0.000 0.269 88 T C 1.573 176.344 174.700 0.119 0.000 1.052 88 T CA 1.161 63.287 62.100 0.044 0.000 1.136 88 T CB -0.166 68.724 68.868 0.036 0.000 0.864 88 T HN 0.242 nan 8.240 nan 0.000 0.467 89 N N 1.944 120.723 118.700 0.130 0.000 2.018 89 N HA -0.165 4.574 4.740 -0.000 0.000 0.196 89 N C 2.093 177.787 175.510 0.307 0.000 1.043 89 N CA 1.879 55.050 53.050 0.201 0.000 0.856 89 N CB -0.561 38.041 38.487 0.193 0.000 1.042 89 N HN 0.657 nan 8.380 nan 0.000 0.423 90 Q N 1.008 120.978 119.800 0.284 0.000 2.297 90 Q HA -0.004 4.336 4.340 -0.000 0.000 0.204 90 Q C 1.869 178.006 176.000 0.229 0.000 0.962 90 Q CA 1.064 57.068 55.803 0.336 0.000 0.879 90 Q CB -0.454 28.494 28.738 0.350 0.000 0.947 90 Q HN 0.313 nan 8.270 nan 0.000 0.462 91 V N -1.414 118.606 119.914 0.177 0.000 2.515 91 V HA -0.140 3.980 4.120 -0.000 0.000 0.250 91 V C 2.133 178.263 176.094 0.060 0.000 1.058 91 V CA 1.285 63.661 62.300 0.127 0.000 1.064 91 V CB -0.797 31.066 31.823 0.067 0.000 0.675 91 V HN 0.365 nan 8.190 nan 0.000 0.461 92 L N 1.282 122.550 121.223 0.075 0.000 2.046 92 L HA 0.024 4.364 4.340 -0.000 0.000 0.208 92 L C 2.847 179.565 176.870 -0.253 0.000 1.077 92 L CA 1.751 56.604 54.840 0.022 0.000 0.747 92 L CB -1.174 41.005 42.059 0.199 0.000 0.896 92 L HN 0.493 nan 8.230 nan 0.000 0.432 93 G N -1.146 107.307 108.800 -0.579 0.000 2.404 93 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 93 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 93 G C 1.498 176.096 174.900 -0.503 0.000 1.174 93 G CA 0.204 44.403 45.100 -1.500 0.000 0.780 93 G HN 0.336 nan 8.290 nan 0.000 0.537 94 Q N 0.089 119.880 119.800 -0.015 0.000 2.170 94 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 94 Q C 2.995 179.028 176.000 0.055 0.000 0.976 94 Q CA 1.058 56.977 55.803 0.193 0.000 0.858 94 Q CB -0.211 28.716 28.738 0.316 0.000 0.907 94 Q HN 0.487 nan 8.270 nan 0.000 0.433 95 A N 0.811 123.637 122.820 0.010 0.000 1.930 95 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 95 A C 2.028 179.590 177.584 -0.037 0.000 1.175 95 A CA 0.940 52.977 52.037 0.000 0.000 0.627 95 A CB -0.537 18.449 19.000 -0.022 0.000 0.815 95 A HN 0.277 nan 8.150 nan 0.000 0.443 96 L N -0.719 120.448 121.223 -0.094 0.000 2.093 96 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 96 L C 2.521 179.483 176.870 0.153 0.000 1.085 96 L CA 0.765 55.566 54.840 -0.066 0.000 0.755 96 L CB -0.457 41.378 42.059 -0.374 0.000 0.904 96 L HN 0.380 nan 8.230 nan 0.000 0.435 97 L N -0.443 120.884 121.223 0.173 0.000 2.046 97 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 97 L C 2.911 179.753 176.870 -0.047 0.000 1.077 97 L CA 1.170 56.071 54.840 0.101 0.000 0.747 97 L CB -0.694 41.392 42.059 0.045 0.000 0.896 97 L HN 0.246 nan 8.230 nan 0.000 0.432 98 A N 0.334 123.068 122.820 -0.143 0.000 1.883 98 A HA -0.256 4.063 4.320 -0.000 0.000 0.217 98 A C 2.288 179.876 177.584 0.007 0.000 1.186 98 A CA 1.952 53.926 52.037 -0.104 0.000 0.624 98 A CB -0.394 18.601 19.000 -0.007 0.000 0.822 98 A HN 0.348 nan 8.150 nan 0.000 0.444 99 K N -1.028 119.383 120.400 0.018 0.000 2.148 99 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 99 K C 2.310 178.933 176.600 0.038 0.000 1.050 99 K CA 1.167 57.471 56.287 0.027 0.000 0.942 99 K CB -0.133 32.374 32.500 0.011 0.000 0.724 99 K HN 0.463 nan 8.250 nan 0.000 0.446 100 R N 0.908 121.443 120.500 0.059 0.000 2.115 100 R HA -0.016 4.324 4.340 -0.000 0.000 0.230 100 R C 1.829 178.148 176.300 0.032 0.000 1.111 100 R CA 1.207 57.345 56.100 0.063 0.000 0.976 100 R CB 0.029 30.383 30.300 0.090 0.000 0.870 100 R HN 0.160 nan 8.270 nan 0.000 0.445 101 M N -0.812 118.804 119.600 0.027 0.000 2.618 101 M HA 0.138 4.617 4.480 -0.000 0.000 0.240 101 M C 0.867 177.189 176.300 0.038 0.000 1.123 101 M CA 0.873 56.192 55.300 0.032 0.000 1.060 101 M CB 0.886 33.514 32.600 0.047 0.000 1.535 101 M HN 0.477 nan 8.290 nan 0.000 0.507 102 G N 1.143 109.965 108.800 0.036 0.000 2.136 102 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.242 102 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.242 102 G C -0.158 174.768 174.900 0.044 0.000 0.989 102 G CA -0.220 44.900 45.100 0.033 0.000 0.682 102 G HN 0.300 nan 8.290 nan 0.000 0.522 103 K N 0.656 121.095 120.400 0.065 0.000 2.218 103 K HA 0.564 4.884 4.320 -0.000 0.000 0.276 103 K C 1.340 177.986 176.600 0.076 0.000 1.022 103 K CA 0.276 56.620 56.287 0.094 0.000 0.946 103 K CB 1.500 34.095 32.500 0.159 0.000 1.000 103 K HN 0.504 nan 8.250 nan 0.000 0.468 104 S N 0.109 115.853 115.700 0.074 0.000 2.540 104 S HA 0.140 4.609 4.470 -0.000 0.000 0.222 104 S C 0.094 174.732 174.600 0.063 0.000 1.008 104 S CA -0.370 57.863 58.200 0.055 0.000 0.939 104 S CB 0.376 63.599 63.200 0.038 0.000 0.865 104 S HN 0.579 nan 8.310 nan 0.000 0.499 105 E N 0.862 121.118 120.200 0.094 0.000 2.277 105 E HA 0.577 4.927 4.350 -0.000 0.000 0.266 105 E C -1.317 175.359 176.600 0.126 0.000 0.901 105 E CA -0.899 55.558 56.400 0.093 0.000 0.782 105 E CB 1.640 31.397 29.700 0.096 0.000 1.228 105 E HN 0.129 nan 8.360 nan 0.000 0.424 106 I N 2.770 123.394 120.570 0.090 0.000 2.498 106 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 106 I C -0.432 175.716 176.117 0.051 0.000 1.032 106 I CA -0.561 60.791 61.300 0.087 0.000 1.073 106 I CB 1.475 39.513 38.000 0.064 0.000 1.251 106 I HN 0.491 nan 8.210 nan 0.000 0.426 107 I N 4.816 125.417 120.570 0.051 0.000 2.404 107 I HA 0.723 4.892 4.170 -0.000 0.000 0.293 107 I C -0.010 176.205 176.117 0.163 0.000 0.992 107 I CA -0.457 60.895 61.300 0.087 0.000 1.149 107 I CB 2.094 40.155 38.000 0.102 0.000 1.315 107 I HN 0.669 nan 8.210 nan 0.000 0.446 108 A N 5.556 128.471 122.820 0.160 0.000 2.539 108 A HA 0.759 5.078 4.320 -0.000 0.000 0.296 108 A C -1.149 176.594 177.584 0.265 0.000 1.073 108 A CA -0.580 51.587 52.037 0.216 0.000 0.700 108 A CB 1.934 20.960 19.000 0.043 0.000 1.296 108 A HN 0.646 nan 8.150 nan 0.000 0.405 109 E N 0.675 121.074 120.200 0.332 0.000 2.244 109 E HA 0.794 5.144 4.350 -0.000 0.000 0.266 109 E C -1.168 175.563 176.600 0.219 0.000 0.914 109 E CA -0.570 55.986 56.400 0.260 0.000 0.794 109 E CB 2.030 31.879 29.700 0.249 0.000 1.210 109 E HN 0.580 nan 8.360 nan 0.000 0.414 110 T N 0.524 115.164 114.554 0.145 0.000 2.885 110 T HA 0.586 4.935 4.350 -0.000 0.000 0.322 110 T C -0.090 174.654 174.700 0.073 0.000 1.387 110 T CA 0.077 62.247 62.100 0.117 0.000 1.041 110 T CB 1.267 70.195 68.868 0.100 0.000 1.287 110 T HN 0.523 nan 8.240 nan 0.000 0.491 111 G N 0.990 109.825 108.800 0.058 0.000 2.797 111 G HA2 0.440 4.400 3.960 -0.000 0.000 0.211 111 G HA3 0.440 4.400 3.960 -0.000 0.000 0.211 111 G C 1.571 176.494 174.900 0.039 0.000 1.236 111 G CA 0.714 45.840 45.100 0.044 0.000 0.833 111 G HN 0.918 nan 8.290 nan 0.000 0.624 112 A N -0.391 122.451 122.820 0.037 0.000 2.066 112 A HA 0.416 4.736 4.320 -0.000 0.000 0.218 112 A C 2.112 179.719 177.584 0.038 0.000 1.157 112 A CA 1.769 53.827 52.037 0.035 0.000 0.670 112 A CB -0.527 18.491 19.000 0.031 0.000 0.804 112 A HN 1.810 nan 8.150 nan 0.000 0.453 113 G N -1.557 107.267 108.800 0.040 0.000 2.194 113 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.236 113 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.236 113 G C 1.001 175.910 174.900 0.014 0.000 0.987 113 G CA 1.023 46.140 45.100 0.029 0.000 0.635 113 G HN 0.543 nan 8.290 nan 0.000 0.520 114 Q N 0.412 120.224 119.800 0.021 0.000 2.050 114 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 114 Q C 2.011 178.006 176.000 -0.008 0.000 0.980 114 Q CA 2.689 58.491 55.803 -0.001 0.000 0.840 114 Q CB -0.534 28.206 28.738 0.003 0.000 0.898 114 Q HN 0.806 nan 8.270 nan 0.000 0.424 115 H N -1.051 117.979 119.070 -0.067 0.000 2.423 115 H HA 0.060 4.615 4.556 -0.000 0.000 0.297 115 H C 1.662 176.959 175.328 -0.052 0.000 1.075 115 H CA 1.850 57.853 56.048 -0.076 0.000 1.342 115 H CB -0.473 29.242 29.762 -0.078 0.000 1.395 115 H HN 0.356 nan 8.280 nan 0.000 0.530 116 G N -0.082 108.651 108.800 -0.112 0.000 2.421 116 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 116 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 116 G C 1.826 176.633 174.900 -0.155 0.000 1.171 116 G CA 1.132 46.145 45.100 -0.144 0.000 0.775 116 G HN 0.382 nan 8.290 nan 0.000 0.543 117 V N 1.480 121.328 119.914 -0.111 0.000 2.343 117 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 117 V C 3.310 179.327 176.094 -0.127 0.000 1.051 117 V CA 1.969 64.207 62.300 -0.103 0.000 1.036 117 V CB -0.747 31.026 31.823 -0.084 0.000 0.654 117 V HN 0.483 nan 8.190 nan 0.000 0.451 118 A N -0.422 122.305 122.820 -0.154 0.000 1.902 118 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 118 A C 2.490 179.986 177.584 -0.147 0.000 1.181 118 A CA 2.239 54.194 52.037 -0.137 0.000 0.623 118 A CB -0.697 18.231 19.000 -0.119 0.000 0.818 118 A HN 0.506 nan 8.150 nan 0.000 0.443 119 S N -0.121 115.413 115.700 -0.277 0.000 2.368 119 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 119 S C 2.285 176.814 174.600 -0.118 0.000 1.030 119 S CA 1.181 59.241 58.200 -0.233 0.000 0.999 119 S CB -0.438 62.553 63.200 -0.348 0.000 0.844 119 S HN 0.791 nan 8.310 nan 0.000 0.459 120 A N 1.910 124.663 122.820 -0.112 0.000 1.898 120 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 120 A C 2.183 179.746 177.584 -0.035 0.000 1.181 120 A CA 1.578 53.572 52.037 -0.071 0.000 0.620 120 A CB -0.743 18.211 19.000 -0.077 0.000 0.819 120 A HN 0.525 nan 8.150 nan 0.000 0.442 121 L N -1.708 119.505 121.223 -0.017 0.000 2.093 121 L HA 0.138 4.478 4.340 -0.000 0.000 0.208 121 L C 2.390 179.313 176.870 0.089 0.000 1.085 121 L CA 2.112 56.991 54.840 0.065 0.000 0.755 121 L CB -1.298 40.819 42.059 0.097 0.000 0.904 121 L HN 0.172 nan 8.230 nan 0.000 0.435 122 A N -0.154 122.697 122.820 0.051 0.000 1.930 122 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 122 A C 2.423 179.988 177.584 -0.031 0.000 1.175 122 A CA 1.785 53.831 52.037 0.015 0.000 0.627 122 A CB -0.935 18.075 19.000 0.017 0.000 0.815 122 A HN 0.536 nan 8.150 nan 0.000 0.443 123 S N -0.086 115.600 115.700 -0.023 0.000 2.383 123 S HA 0.017 4.487 4.470 -0.000 0.000 0.227 123 S C 2.277 176.858 174.600 -0.030 0.000 1.026 123 S CA 1.030 59.215 58.200 -0.025 0.000 0.981 123 S CB -0.378 62.809 63.200 -0.022 0.000 0.818 123 S HN 0.771 nan 8.310 nan 0.000 0.472 124 A N 1.381 124.187 122.820 -0.024 0.000 1.898 124 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 124 A C 2.120 179.679 177.584 -0.042 0.000 1.181 124 A CA 1.312 53.336 52.037 -0.022 0.000 0.620 124 A CB -0.675 18.323 19.000 -0.003 0.000 0.819 124 A HN 0.425 nan 8.150 nan 0.000 0.442 125 L N -0.539 120.642 121.223 -0.071 0.000 2.056 125 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 125 L C 1.730 178.511 176.870 -0.147 0.000 1.078 125 L CA 1.699 56.444 54.840 -0.159 0.000 0.749 125 L CB -0.257 41.579 42.059 -0.373 0.000 0.901 125 L HN 0.354 nan 8.230 nan 0.000 0.433 126 L N -0.219 120.932 121.223 -0.119 0.000 2.653 126 L HA 0.326 4.666 4.340 -0.000 0.000 0.231 126 L C 1.094 177.930 176.870 -0.057 0.000 1.153 126 L CA 0.296 55.078 54.840 -0.095 0.000 0.933 126 L CB -0.735 41.268 42.059 -0.094 0.000 1.175 126 L HN 0.485 nan 8.230 nan 0.000 0.473 127 G N 1.394 110.166 108.800 -0.047 0.000 2.314 127 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.292 127 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.292 127 G C -0.209 174.683 174.900 -0.014 0.000 1.059 127 G CA 0.043 45.126 45.100 -0.028 0.000 0.982 127 G HN 0.272 nan 8.290 nan 0.000 0.505 128 L N -0.809 120.408 121.223 -0.011 0.000 2.334 128 L HA 0.504 4.844 4.340 -0.000 0.000 0.276 128 L C 0.623 177.495 176.870 0.005 0.000 1.014 128 L CA -1.076 53.768 54.840 0.006 0.000 0.815 128 L CB 1.693 43.763 42.059 0.017 0.000 1.268 128 L HN 0.036 nan 8.230 nan 0.000 0.428 129 K N 1.855 122.263 120.400 0.014 0.000 2.310 129 K HA 0.235 4.555 4.320 -0.000 0.000 0.290 129 K C -0.762 175.841 176.600 0.006 0.000 1.077 129 K CA -0.253 56.038 56.287 0.007 0.000 0.922 129 K CB 0.899 33.407 32.500 0.015 0.000 1.057 129 K HN 0.447 nan 8.250 nan 0.000 0.479 130 C N 5.073 124.365 119.300 -0.014 0.000 2.281 130 C HA 0.435 4.895 4.460 -0.000 0.000 0.325 130 C C -0.332 174.623 174.990 -0.059 0.000 1.282 130 C CA -0.766 58.234 59.018 -0.028 0.000 1.640 130 C CB -0.453 27.264 27.740 -0.038 0.000 2.288 130 C HN 0.923 nan 8.230 nan 0.000 0.507 131 R N 5.688 126.140 120.500 -0.081 0.000 2.437 131 R HA 0.812 5.151 4.340 -0.000 0.000 0.310 131 R C -1.515 174.646 176.300 -0.233 0.000 0.955 131 R CA -0.671 55.327 56.100 -0.170 0.000 0.851 131 R CB 0.922 31.103 30.300 -0.198 0.000 1.161 131 R HN 0.651 nan 8.270 nan 0.000 0.446 132 I N 3.345 123.756 120.570 -0.264 0.000 2.406 132 I HA 0.303 4.472 4.170 -0.000 0.000 0.290 132 I C -0.868 175.085 176.117 -0.273 0.000 0.999 132 I CA -1.209 59.970 61.300 -0.201 0.000 1.124 132 I CB 1.351 39.293 38.000 -0.097 0.000 1.289 132 I HN 0.538 nan 8.210 nan 0.000 0.441 133 Y N 6.411 126.720 120.300 0.016 0.000 2.320 133 Y HA 0.603 5.153 4.550 -0.000 0.000 0.334 133 Y C 0.136 176.038 175.900 0.003 0.000 1.055 133 Y CA -0.484 57.617 58.100 0.002 0.000 1.143 133 Y CB 1.536 39.993 38.460 -0.004 0.000 1.193 133 Y HN 0.462 nan 8.280 nan 0.000 0.477 134 M N 2.172 121.855 119.600 0.138 0.000 2.322 134 M HA 0.556 5.036 4.480 -0.000 0.000 0.286 134 M C -0.230 176.085 176.300 0.024 0.000 1.111 134 M CA -0.625 54.716 55.300 0.069 0.000 0.941 134 M CB 1.538 34.160 32.600 0.038 0.000 1.671 134 M HN 0.795 nan 8.290 nan 0.000 0.470 135 G N 2.142 110.951 108.800 0.015 0.000 2.353 135 G HA2 0.331 4.291 3.960 -0.000 0.000 0.239 135 G HA3 0.331 4.291 3.960 -0.000 0.000 0.239 135 G C 0.814 175.691 174.900 -0.039 0.000 1.295 135 G CA 0.298 45.387 45.100 -0.018 0.000 0.884 135 G HN 1.079 nan 8.290 nan 0.000 0.537 136 A N 2.540 125.301 122.820 -0.099 0.000 1.948 136 A HA -0.133 4.186 4.320 -0.000 0.000 0.220 136 A C 2.337 179.933 177.584 0.021 0.000 1.177 136 A CA 1.974 53.968 52.037 -0.073 0.000 0.636 136 A CB -0.271 18.696 19.000 -0.055 0.000 0.815 136 A HN 0.712 nan 8.150 nan 0.000 0.449 137 K N -0.645 119.773 120.400 0.029 0.000 2.097 137 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 137 K C 1.371 177.992 176.600 0.034 0.000 1.050 137 K CA 1.357 57.667 56.287 0.039 0.000 0.938 137 K CB -0.185 32.337 32.500 0.037 0.000 0.718 137 K HN 0.444 nan 8.250 nan 0.000 0.442 138 D N 0.419 120.835 120.400 0.027 0.000 2.149 138 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 138 D C 1.952 178.272 176.300 0.033 0.000 0.972 138 D CA 0.790 54.809 54.000 0.031 0.000 0.835 138 D CB -0.074 40.744 40.800 0.029 0.000 0.966 138 D HN -0.076 nan 8.370 nan 0.000 0.476 139 V N 1.130 121.059 119.914 0.026 0.000 2.407 139 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 139 V C 2.440 178.556 176.094 0.037 0.000 1.055 139 V CA 1.605 63.923 62.300 0.030 0.000 1.049 139 V CB -0.355 31.480 31.823 0.021 0.000 0.662 139 V HN 0.078 nan 8.190 nan 0.000 0.455 140 E N 0.598 120.820 120.200 0.038 0.000 2.106 140 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 140 E C 2.243 178.863 176.600 0.033 0.000 0.984 140 E CA 1.297 57.718 56.400 0.036 0.000 0.806 140 E CB -0.142 29.581 29.700 0.039 0.000 0.750 140 E HN 0.512 nan 8.360 nan 0.000 0.458 141 R N -0.496 120.027 120.500 0.039 0.000 2.310 141 R HA 0.148 4.488 4.340 -0.000 0.000 0.202 141 R C 0.254 176.586 176.300 0.054 0.000 0.933 141 R CA 0.287 56.414 56.100 0.045 0.000 1.054 141 R CB 0.451 30.780 30.300 0.049 0.000 0.985 141 R HN 0.074 nan 8.270 nan 0.000 0.489 142 Q N -0.533 119.298 119.800 0.052 0.000 2.333 142 Q HA 0.154 4.494 4.340 -0.000 0.000 0.365 142 Q C 0.264 176.304 176.000 0.066 0.000 0.882 142 Q CA -0.030 55.810 55.803 0.062 0.000 1.124 142 Q CB 1.529 30.299 28.738 0.054 0.000 1.345 142 Q HN -0.022 nan 8.270 nan 0.000 0.409 143 S N 1.729 117.465 115.700 0.059 0.000 2.370 143 S HA -0.077 4.393 4.470 -0.000 0.000 0.226 143 S C -0.782 173.879 174.600 0.101 0.000 1.033 143 S CA 1.387 59.623 58.200 0.060 0.000 1.011 143 S CB -0.184 63.029 63.200 0.022 0.000 0.852 143 S HN 0.256 nan 8.310 nan 0.000 0.457 144 P HA -0.044 nan 4.420 nan 0.000 0.214 144 P C 0.915 178.305 177.300 0.151 0.000 1.163 144 P CA 1.335 64.527 63.100 0.154 0.000 0.883 144 P CB -0.189 31.604 31.700 0.155 0.000 0.788 145 N N -0.917 117.844 118.700 0.101 0.000 2.166 145 N HA -0.113 4.626 4.740 -0.000 0.000 0.186 145 N C 1.535 177.081 175.510 0.061 0.000 1.019 145 N CA 0.665 53.753 53.050 0.063 0.000 0.856 145 N CB -0.397 38.116 38.487 0.043 0.000 0.993 145 N HN -0.091 nan 8.380 nan 0.000 0.426 146 V N 0.673 120.638 119.914 0.086 0.000 2.343 146 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 146 V C 1.809 177.983 176.094 0.134 0.000 1.051 146 V CA 1.398 63.749 62.300 0.085 0.000 1.036 146 V CB -0.600 31.274 31.823 0.086 0.000 0.654 146 V HN 0.303 nan 8.190 nan 0.000 0.451 147 F N 1.111 121.064 119.950 0.005 0.000 2.234 147 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 147 F C 2.480 178.281 175.800 0.002 0.000 1.087 147 F CA 1.404 59.407 58.000 0.005 0.000 1.340 147 F CB -0.360 38.646 39.000 0.010 0.000 1.031 147 F HN -0.023 nan 8.300 nan 0.000 0.500 148 R N -0.545 119.910 120.500 -0.075 0.000 2.092 148 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 148 R C 2.297 178.501 176.300 -0.160 0.000 1.119 148 R CA 1.799 57.796 56.100 -0.171 0.000 0.970 148 R CB -0.362 29.899 30.300 -0.064 0.000 0.864 148 R HN 0.338 nan 8.270 nan 0.000 0.440 149 M N -0.332 119.213 119.600 -0.092 0.000 2.117 149 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 149 M C 2.253 178.495 176.300 -0.096 0.000 1.065 149 M CA 1.674 56.925 55.300 -0.082 0.000 1.114 149 M CB -0.155 32.414 32.600 -0.052 0.000 1.361 149 M HN 0.054 nan 8.290 nan 0.000 0.408 150 R N 0.171 120.612 120.500 -0.098 0.000 2.092 150 R HA -0.042 4.297 4.340 -0.000 0.000 0.231 150 R C 2.129 178.331 176.300 -0.162 0.000 1.119 150 R CA 1.089 57.136 56.100 -0.088 0.000 0.970 150 R CB -0.475 29.823 30.300 -0.003 0.000 0.864 150 R HN 0.393 nan 8.270 nan 0.000 0.440 151 L N 0.327 121.354 121.223 -0.326 0.000 2.131 151 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 151 L C 2.053 178.818 176.870 -0.175 0.000 1.092 151 L CA 1.242 55.877 54.840 -0.341 0.000 0.759 151 L CB -0.100 41.648 42.059 -0.518 0.000 0.903 151 L HN 0.212 nan 8.230 nan 0.000 0.435 152 M N -1.031 118.485 119.600 -0.140 0.000 2.581 152 M HA 0.156 4.636 4.480 -0.000 0.000 0.224 152 M C 1.257 177.522 176.300 -0.059 0.000 1.171 152 M CA 0.656 55.908 55.300 -0.079 0.000 0.993 152 M CB 0.248 32.812 32.600 -0.060 0.000 1.685 152 M HN 0.385 nan 8.290 nan 0.000 0.479 153 G N 0.647 109.408 108.800 -0.065 0.000 2.176 153 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 153 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 153 G C 0.212 175.086 174.900 -0.043 0.000 0.979 153 G CA 0.103 45.176 45.100 -0.045 0.000 0.641 153 G HN 0.678 nan 8.290 nan 0.000 0.530 154 A N -0.070 122.717 122.820 -0.054 0.000 2.351 154 A HA 0.656 4.976 4.320 -0.000 0.000 0.257 154 A C 0.368 177.919 177.584 -0.055 0.000 1.087 154 A CA 0.577 52.580 52.037 -0.057 0.000 0.798 154 A CB 0.539 19.499 19.000 -0.067 0.000 1.033 154 A HN 0.713 nan 8.150 nan 0.000 0.488 155 E N 1.612 121.772 120.200 -0.067 0.000 2.109 155 E HA 0.476 4.826 4.350 -0.000 0.000 0.278 155 E C -1.367 175.171 176.600 -0.104 0.000 0.954 155 E CA -0.467 55.890 56.400 -0.071 0.000 0.779 155 E CB 0.907 30.562 29.700 -0.075 0.000 1.093 155 E HN 0.366 nan 8.360 nan 0.000 0.401 156 V N 6.834 126.705 119.914 -0.072 0.000 2.407 156 V HA 0.324 4.444 4.120 -0.000 0.000 0.278 156 V C 0.111 176.161 176.094 -0.073 0.000 1.037 156 V CA -0.494 61.761 62.300 -0.075 0.000 0.900 156 V CB 1.071 32.878 31.823 -0.026 0.000 0.983 156 V HN 0.661 nan 8.190 nan 0.000 0.459 157 I N 7.144 127.645 120.570 -0.116 0.000 2.382 157 I HA 0.371 4.541 4.170 -0.000 0.000 0.285 157 I C -2.540 173.593 176.117 0.027 0.000 1.007 157 I CA -2.016 59.254 61.300 -0.050 0.000 1.142 157 I CB 2.099 40.027 38.000 -0.120 0.000 1.289 157 I HN 0.400 nan 8.210 nan 0.000 0.453 158 P HA 0.112 nan 4.420 nan 0.000 0.271 158 P C -0.710 176.455 177.300 -0.224 0.000 1.216 158 P CA -0.149 62.871 63.100 -0.133 0.000 0.771 158 P CB 0.906 32.497 31.700 -0.181 0.000 0.864 159 V N 4.763 124.539 119.914 -0.230 0.000 2.334 159 V HA 0.140 4.260 4.120 -0.000 0.000 0.281 159 V C 0.980 176.921 176.094 -0.256 0.000 1.016 159 V CA -0.226 61.971 62.300 -0.171 0.000 0.832 159 V CB 0.650 32.448 31.823 -0.042 0.000 0.999 159 V HN 0.675 nan 8.190 nan 0.000 0.439 160 H N 1.399 120.492 119.070 0.038 0.000 2.553 160 H HA 0.117 4.673 4.556 -0.000 0.000 0.265 160 H C 1.380 176.716 175.328 0.015 0.000 0.964 160 H CA 0.416 56.479 56.048 0.026 0.000 1.156 160 H CB 0.553 30.329 29.762 0.025 0.000 1.411 160 H HN 0.664 nan 8.280 nan 0.000 0.558 161 S N -0.036 115.717 115.700 0.088 0.000 2.600 161 S HA 0.396 4.866 4.470 -0.000 0.000 0.265 161 S C 1.306 175.923 174.600 0.028 0.000 1.325 161 S CA 0.009 58.240 58.200 0.052 0.000 1.002 161 S CB 1.697 64.913 63.200 0.028 0.000 0.921 161 S HN 0.577 nan 8.310 nan 0.000 0.554 162 G N 1.549 110.358 108.800 0.015 0.000 2.596 162 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.295 162 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.295 162 G C 0.880 175.780 174.900 0.001 0.000 1.240 162 G CA 1.015 46.113 45.100 -0.002 0.000 0.985 162 G HN 2.049 nan 8.290 nan 0.000 0.555 163 S N 0.291 115.985 115.700 -0.010 0.000 2.593 163 S HA 0.484 4.953 4.470 -0.000 0.000 0.217 163 S C 1.667 176.273 174.600 0.009 0.000 0.966 163 S CA 1.374 59.571 58.200 -0.005 0.000 0.914 163 S CB 0.067 63.254 63.200 -0.021 0.000 0.776 163 S HN 2.635 nan 8.310 nan 0.000 0.523 164 A N 0.447 123.274 122.820 0.012 0.000 2.869 164 A HA -0.121 4.198 4.320 -0.000 0.000 0.280 164 A C 0.755 178.342 177.584 0.005 0.000 1.458 164 A CA 1.006 53.050 52.037 0.012 0.000 0.776 164 A CB -2.650 16.376 19.000 0.043 0.000 1.028 164 A HN 1.194 nan 8.150 nan 0.000 0.547 165 T N -4.799 109.755 114.554 -0.000 0.000 2.633 165 T HA 0.659 5.008 4.350 -0.000 0.000 0.262 165 T C 1.062 175.763 174.700 0.002 0.000 0.920 165 T CA -0.096 62.005 62.100 0.003 0.000 1.062 165 T CB 0.183 69.051 68.868 0.001 0.000 1.390 165 T HN 1.140 nan 8.240 nan 0.000 0.549 166 L N 1.717 122.944 121.223 0.006 0.000 1.997 166 L HA -0.116 4.224 4.340 -0.000 0.000 0.216 166 L C 2.736 179.599 176.870 -0.011 0.000 1.074 166 L CA 2.664 57.512 54.840 0.013 0.000 0.763 166 L CB -1.121 40.960 42.059 0.037 0.000 0.890 166 L HN 0.914 nan 8.230 nan 0.000 0.434 167 K N -1.532 118.849 120.400 -0.031 0.000 2.103 167 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 167 K C 1.593 178.208 176.600 0.026 0.000 1.048 167 K CA 1.854 58.131 56.287 -0.017 0.000 0.930 167 K CB -0.771 31.716 32.500 -0.021 0.000 0.716 167 K HN 0.431 nan 8.250 nan 0.000 0.444 168 D N 1.320 121.722 120.400 0.003 0.000 2.183 168 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 168 D C 2.055 178.346 176.300 -0.015 0.000 0.969 168 D CA 1.405 55.407 54.000 0.002 0.000 0.842 168 D CB -0.033 40.763 40.800 -0.008 0.000 0.957 168 D HN 0.460 nan 8.370 nan 0.000 0.484 169 A N 0.716 123.532 122.820 -0.006 0.000 1.930 169 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 169 A C 2.522 180.100 177.584 -0.010 0.000 1.175 169 A CA 0.816 52.861 52.037 0.013 0.000 0.627 169 A CB -0.817 18.224 19.000 0.067 0.000 0.815 169 A HN 0.292 nan 8.150 nan 0.000 0.443 170 C N 0.077 119.364 119.300 -0.023 0.000 2.429 170 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 170 C C 2.673 177.683 174.990 0.032 0.000 1.262 170 C CA 1.118 60.117 59.018 -0.032 0.000 1.733 170 C CB -1.373 26.132 27.740 -0.392 0.000 2.010 170 C HN 0.645 nan 8.230 nan 0.000 0.483 171 N N 0.952 119.666 118.700 0.024 0.000 2.084 171 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 171 N C 1.678 177.132 175.510 -0.093 0.000 1.030 171 N CA 1.301 54.371 53.050 0.034 0.000 0.849 171 N CB -0.652 37.874 38.487 0.065 0.000 1.012 171 N HN 0.527 nan 8.380 nan 0.000 0.423 172 E N 1.124 121.204 120.200 -0.200 0.000 2.118 172 E HA -0.037 4.313 4.350 -0.000 0.000 0.195 172 E C 1.788 178.020 176.600 -0.613 0.000 0.992 172 E CA 1.211 57.344 56.400 -0.444 0.000 0.804 172 E CB -0.344 28.979 29.700 -0.628 0.000 0.741 172 E HN 0.344 nan 8.360 nan 0.000 0.458 173 A N 0.193 122.732 122.820 -0.469 0.000 1.877 173 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 173 A C 2.278 179.615 177.584 -0.412 0.000 1.186 173 A CA 1.431 53.216 52.037 -0.420 0.000 0.620 173 A CB -0.702 18.013 19.000 -0.475 0.000 0.822 173 A HN 0.329 nan 8.150 nan 0.000 0.443 174 L N -1.215 119.832 121.223 -0.292 0.000 2.141 174 L HA -0.142 4.198 4.340 -0.000 0.000 0.209 174 L C 2.851 179.716 176.870 -0.008 0.000 1.094 174 L CA 1.051 55.836 54.840 -0.093 0.000 0.763 174 L CB -0.420 41.639 42.059 0.000 0.000 0.908 174 L HN 0.366 nan 8.230 nan 0.000 0.437 175 R N -0.280 120.180 120.500 -0.067 0.000 2.075 175 R HA -0.173 4.166 4.340 -0.000 0.000 0.232 175 R C 1.997 178.298 176.300 0.002 0.000 1.126 175 R CA 1.525 57.603 56.100 -0.038 0.000 0.963 175 R CB -0.407 29.846 30.300 -0.078 0.000 0.858 175 R HN 0.320 nan 8.270 nan 0.000 0.435 176 D N 0.131 120.520 120.400 -0.019 0.000 2.097 176 D HA -0.202 4.437 4.640 -0.000 0.000 0.195 176 D C 1.624 178.055 176.300 0.217 0.000 0.989 176 D CA 0.949 55.009 54.000 0.099 0.000 0.827 176 D CB -0.150 40.748 40.800 0.163 0.000 0.966 176 D HN 0.168 nan 8.370 nan 0.000 0.456 177 W N 1.881 123.170 121.300 -0.019 0.000 2.374 177 W HA -0.129 4.531 4.660 0.000 0.000 0.288 177 W C 2.649 179.229 176.519 0.101 0.000 1.218 177 W CA 2.360 59.734 57.345 0.048 0.000 1.245 177 W CB -0.796 28.647 29.460 -0.028 0.000 1.126 177 W HN 0.104 nan 8.180 nan 0.000 0.545 178 S N -1.308 114.453 115.700 0.100 0.000 2.469 178 S HA -0.019 4.451 4.470 -0.000 0.000 0.238 178 S C 1.686 176.316 174.600 0.049 0.000 0.998 178 S CA 1.233 59.404 58.200 -0.048 0.000 0.957 178 S CB -0.598 62.583 63.200 -0.032 0.000 0.764 178 S HN 0.246 nan 8.310 nan 0.000 0.514 179 G N 0.038 108.919 108.800 0.135 0.000 3.695 179 G HA2 0.404 4.364 3.960 -0.000 0.000 0.277 179 G HA3 0.404 4.364 3.960 -0.000 0.000 0.277 179 G C 0.536 175.528 174.900 0.153 0.000 1.001 179 G CA 0.276 45.465 45.100 0.149 0.000 0.837 179 G HN 0.724 nan 8.290 nan 0.000 0.492 180 S N -0.840 114.985 115.700 0.208 0.000 2.820 180 S HA 0.045 4.515 4.470 -0.000 0.000 0.265 180 S C 1.604 176.294 174.600 0.150 0.000 1.043 180 S CA 0.133 58.423 58.200 0.150 0.000 1.245 180 S CB -0.729 62.590 63.200 0.199 0.000 1.187 180 S HN 0.442 nan 8.310 nan 0.000 0.673 181 Y N 2.237 122.516 120.300 -0.034 0.000 2.446 181 Y HA 0.125 4.674 4.550 -0.001 0.000 0.287 181 Y C 1.572 177.496 175.900 0.041 0.000 1.159 181 Y CA 1.090 59.123 58.100 -0.112 0.000 1.297 181 Y CB -1.023 37.029 38.460 -0.680 0.000 0.974 181 Y HN 0.328 nan 8.280 nan 0.000 0.557 182 E N 0.261 120.064 120.200 -0.661 0.000 2.153 182 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 182 E C 1.639 178.164 176.600 -0.126 0.000 0.988 182 E CA 1.898 58.017 56.400 -0.467 0.000 0.811 182 E CB -0.104 29.324 29.700 -0.452 0.000 0.746 182 E HN 0.746 nan 8.360 nan 0.000 0.466 183 T N -3.217 111.322 114.554 -0.026 0.000 3.004 183 T HA 0.496 4.846 4.350 -0.000 0.000 0.266 183 T C 0.179 174.962 174.700 0.139 0.000 0.986 183 T CA -0.140 61.990 62.100 0.050 0.000 0.902 183 T CB 0.886 69.772 68.868 0.029 0.000 1.118 183 T HN 0.090 nan 8.240 nan 0.000 0.522 184 A N 1.211 124.170 122.820 0.232 0.000 2.365 184 A HA 0.726 5.046 4.320 -0.000 0.000 0.318 184 A C -1.192 176.708 177.584 0.526 0.000 1.091 184 A CA -0.738 51.491 52.037 0.319 0.000 0.763 184 A CB 1.034 20.213 19.000 0.298 0.000 1.248 184 A HN 0.566 nan 8.150 nan 0.000 0.442 185 H N 0.812 120.057 119.070 0.291 0.000 2.457 185 H HA 0.522 5.078 4.556 -0.000 0.000 0.335 185 H C -1.632 173.680 175.328 -0.027 0.000 1.115 185 H CA -0.589 55.610 56.048 0.252 0.000 1.219 185 H CB 0.926 30.795 29.762 0.180 0.000 1.471 185 H HN 0.564 nan 8.280 nan 0.000 0.491 186 Y N 5.863 125.318 120.300 -1.408 0.000 2.477 186 Y HA 0.218 4.768 4.550 -0.000 0.000 0.349 186 Y C -0.516 174.752 175.900 -1.054 0.000 0.977 186 Y CA -1.357 55.967 58.100 -1.292 0.000 1.214 186 Y CB 0.264 37.631 38.460 -1.822 0.000 1.124 186 Y HN 0.791 nan 8.280 nan 0.000 0.521 187 M N 8.549 127.779 119.600 -0.617 0.000 2.974 187 M HA 0.270 4.750 4.480 -0.000 0.000 0.301 187 M C -1.241 174.756 176.300 -0.505 0.000 1.409 187 M CA -0.104 54.975 55.300 -0.367 0.000 1.515 187 M CB -0.389 32.207 32.600 -0.007 0.000 1.163 187 M HN 0.741 nan 8.290 nan 0.000 0.520 188 L N 3.250 123.830 121.223 -1.072 0.000 2.490 188 L HA 0.208 4.547 4.340 -0.000 0.000 0.274 188 L C 1.240 177.744 176.870 -0.611 0.000 1.201 188 L CA 0.247 54.442 54.840 -1.074 0.000 0.869 188 L CB 0.917 42.106 42.059 -1.449 0.000 1.123 188 L HN 0.838 nan 8.230 nan 0.000 0.484 189 G N 2.141 110.478 108.800 -0.772 0.000 2.985 189 G HA2 0.066 4.026 3.960 -0.000 0.000 0.209 189 G HA3 0.066 4.026 3.960 -0.000 0.000 0.209 189 G C 0.353 174.873 174.900 -0.632 0.000 1.165 189 G CA 0.489 44.817 45.100 -1.286 0.000 0.776 189 G HN 0.580 nan 8.290 nan 0.000 0.541 190 T N -1.739 112.551 114.554 -0.441 0.000 2.787 190 T HA 0.530 4.879 4.350 -0.000 0.000 0.297 190 T C -0.564 174.004 174.700 -0.218 0.000 1.221 190 T CA 0.208 62.119 62.100 -0.315 0.000 1.006 190 T CB 1.303 69.898 68.868 -0.455 0.000 1.328 190 T HN 0.196 nan 8.240 nan 0.000 0.509 191 A N 1.249 123.986 122.820 -0.138 0.000 3.074 191 A HA 0.708 5.027 4.320 -0.000 0.000 0.251 191 A C 0.551 178.103 177.584 -0.053 0.000 1.695 191 A CA 0.413 52.407 52.037 -0.072 0.000 1.343 191 A CB -1.548 17.429 19.000 -0.038 0.000 1.078 191 A HN 1.129 nan 8.150 nan 0.000 0.644 192 A N -0.762 122.014 122.820 -0.073 0.000 2.525 192 A HA 0.973 5.293 4.320 -0.000 0.000 0.291 192 A C 0.520 178.127 177.584 0.038 0.000 1.268 192 A CA -0.084 51.977 52.037 0.041 0.000 0.712 192 A CB 0.138 19.172 19.000 0.056 0.000 1.320 192 A HN 2.304 nan 8.150 nan 0.000 0.456 193 G N -1.407 107.440 108.800 0.077 0.000 2.698 193 G HA2 0.069 4.028 3.960 -0.000 0.000 0.225 193 G HA3 0.069 4.028 3.960 -0.000 0.000 0.225 193 G C -3.040 171.776 174.900 -0.140 0.000 1.345 193 G CA -0.219 44.632 45.100 -0.415 0.000 0.871 193 G HN 0.998 nan 8.290 nan 0.000 0.540 194 P HA 0.277 nan 4.420 nan 0.000 0.274 194 P C -0.205 177.169 177.300 0.124 0.000 1.231 194 P CA -0.074 63.050 63.100 0.040 0.000 0.790 194 P CB 0.789 32.516 31.700 0.045 0.000 0.951 195 H N 4.413 123.466 119.070 -0.028 0.000 2.897 195 H HA 0.050 4.606 4.556 -0.000 0.000 0.347 195 H C -1.406 173.864 175.328 -0.097 0.000 1.068 195 H CA -0.745 55.256 56.048 -0.078 0.000 1.426 195 H CB 0.314 29.990 29.762 -0.144 0.000 1.410 195 H HN 0.262 nan 8.280 nan 0.000 0.597 196 P HA -0.044 nan 4.420 nan 0.000 0.257 196 P C 0.395 177.338 177.300 -0.594 0.000 1.281 196 P CA 0.392 62.863 63.100 -1.048 0.000 0.826 196 P CB 0.026 31.088 31.700 -1.063 0.000 1.237 197 Y N 1.643 121.767 120.300 -0.293 0.000 2.128 197 Y HA -0.117 4.433 4.550 -0.000 0.000 0.284 197 Y C -0.201 175.575 175.900 -0.206 0.000 1.154 197 Y CA 2.077 60.017 58.100 -0.266 0.000 1.149 197 Y CB -2.492 35.823 38.460 -0.242 0.000 0.976 197 Y HN 0.176 nan 8.280 nan 0.000 0.505 198 P HA -0.132 nan 4.420 nan 0.000 0.218 198 P C 1.496 178.810 177.300 0.024 0.000 1.148 198 P CA 2.251 65.385 63.100 0.057 0.000 0.822 198 P CB -0.044 31.762 31.700 0.178 0.000 0.784 199 T N -0.849 113.718 114.554 0.022 0.000 2.770 199 T HA -0.025 4.325 4.350 -0.000 0.000 0.263 199 T C 1.763 176.258 174.700 -0.342 0.000 1.039 199 T CA 0.902 62.980 62.100 -0.037 0.000 1.142 199 T CB -0.789 68.074 68.868 -0.008 0.000 0.868 199 T HN 0.039 nan 8.240 nan 0.000 0.435 200 I N 1.024 121.172 120.570 -0.702 0.000 2.179 200 I HA -0.161 4.008 4.170 -0.000 0.000 0.242 200 I C 2.445 178.192 176.117 -0.616 0.000 1.088 200 I CA 1.035 61.669 61.300 -1.111 0.000 1.357 200 I CB -0.432 36.886 38.000 -1.138 0.000 1.051 200 I HN 0.086 nan 8.210 nan 0.000 0.409 201 V N 0.882 120.635 119.914 -0.269 0.000 2.407 201 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 201 V C 2.614 178.719 176.094 0.019 0.000 1.055 201 V CA 1.893 64.162 62.300 -0.051 0.000 1.049 201 V CB -0.863 30.946 31.823 -0.024 0.000 0.662 201 V HN 0.438 nan 8.190 nan 0.000 0.455 202 R N 0.180 120.666 120.500 -0.024 0.000 2.073 202 R HA -0.168 4.171 4.340 -0.000 0.000 0.234 202 R C 2.280 178.644 176.300 0.108 0.000 1.134 202 R CA 1.680 57.802 56.100 0.037 0.000 0.952 202 R CB -0.196 30.116 30.300 0.019 0.000 0.850 202 R HN 0.441 nan 8.270 nan 0.000 0.433 203 E N 0.022 120.272 120.200 0.083 0.000 2.153 203 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 203 E C 1.522 178.394 176.600 0.454 0.000 0.988 203 E CA 0.857 57.388 56.400 0.220 0.000 0.811 203 E CB -0.090 29.767 29.700 0.262 0.000 0.746 203 E HN 0.348 nan 8.360 nan 0.000 0.466 204 F N 0.348 120.460 119.950 0.271 0.000 2.797 204 F HA 0.108 4.634 4.527 -0.000 0.000 0.302 204 F C 1.742 177.727 175.800 0.308 0.000 1.130 204 F CA 0.370 58.594 58.000 0.372 0.000 1.387 204 F CB 0.239 39.407 39.000 0.280 0.000 1.107 204 F HN -0.054 nan 8.300 nan 0.000 0.577 205 Q N -1.036 118.986 119.800 0.371 0.000 2.164 205 Q HA 0.137 4.477 4.340 -0.000 0.000 0.226 205 Q C 2.083 178.194 176.000 0.184 0.000 0.813 205 Q CA -0.059 55.896 55.803 0.253 0.000 0.978 205 Q CB 0.329 29.190 28.738 0.206 0.000 1.149 205 Q HN 0.319 nan 8.270 nan 0.000 0.489 206 R N 1.556 122.173 120.500 0.194 0.000 2.200 206 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 206 R C 2.057 178.413 176.300 0.094 0.000 1.127 206 R CA 1.197 57.381 56.100 0.139 0.000 0.989 206 R CB 0.081 30.472 30.300 0.151 0.000 0.869 206 R HN 0.181 nan 8.270 nan 0.000 0.459 207 M N -0.611 119.043 119.600 0.090 0.000 2.446 207 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 207 M C 1.594 177.917 176.300 0.040 0.000 1.066 207 M CA 1.484 56.805 55.300 0.036 0.000 1.087 207 M CB -0.808 31.785 32.600 -0.011 0.000 1.406 207 M HN 0.117 nan 8.290 nan 0.000 0.459 208 I N 1.491 122.104 120.570 0.071 0.000 2.142 208 I HA -0.168 4.002 4.170 -0.000 0.000 0.240 208 I C 2.838 179.012 176.117 0.095 0.000 1.078 208 I CA 1.577 62.925 61.300 0.080 0.000 1.343 208 I CB -1.155 36.898 38.000 0.088 0.000 1.046 208 I HN 0.423 nan 8.210 nan 0.000 0.405 209 G N 0.156 109.020 108.800 0.107 0.000 2.402 209 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 209 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 209 G C 1.506 176.353 174.900 -0.088 0.000 1.162 209 G CA 0.491 45.661 45.100 0.117 0.000 0.777 209 G HN 0.409 nan 8.290 nan 0.000 0.539 210 E N 0.400 120.550 120.200 -0.084 0.000 2.085 210 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 210 E C 2.412 178.969 176.600 -0.072 0.000 0.994 210 E CA 1.148 57.479 56.400 -0.115 0.000 0.801 210 E CB -0.100 29.566 29.700 -0.057 0.000 0.743 210 E HN 0.559 nan 8.360 nan 0.000 0.453 211 E N 0.061 120.249 120.200 -0.020 0.000 2.072 211 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 211 E C 2.187 178.798 176.600 0.018 0.000 0.985 211 E CA 1.386 57.784 56.400 -0.003 0.000 0.801 211 E CB -0.028 29.678 29.700 0.010 0.000 0.750 211 E HN 0.161 nan 8.360 nan 0.000 0.452 212 T N 1.364 115.957 114.554 0.066 0.000 2.720 212 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 212 T C 1.816 176.608 174.700 0.155 0.000 1.037 212 T CA 1.580 63.759 62.100 0.132 0.000 1.144 212 T CB -0.142 68.886 68.868 0.266 0.000 0.864 212 T HN 0.132 nan 8.240 nan 0.000 0.444 213 K N 1.040 121.505 120.400 0.108 0.000 2.026 213 K HA -0.039 4.281 4.320 -0.000 0.000 0.208 213 K C 2.545 179.155 176.600 0.016 0.000 1.048 213 K CA 1.295 57.620 56.287 0.064 0.000 0.929 213 K CB -0.357 31.970 32.500 -0.288 0.000 0.713 213 K HN 0.271 nan 8.250 nan 0.000 0.439 214 A N 1.084 123.890 122.820 -0.023 0.000 1.902 214 A HA -0.213 4.106 4.320 -0.000 0.000 0.217 214 A C 2.042 179.614 177.584 -0.019 0.000 1.181 214 A CA 1.621 53.645 52.037 -0.022 0.000 0.623 214 A CB -0.539 18.446 19.000 -0.026 0.000 0.818 214 A HN 0.515 nan 8.150 nan 0.000 0.443 215 Q N -1.324 118.464 119.800 -0.020 0.000 2.079 215 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 215 Q C 2.009 177.949 176.000 -0.100 0.000 0.974 215 Q CA 1.385 57.162 55.803 -0.043 0.000 0.840 215 Q CB -0.262 28.457 28.738 -0.032 0.000 0.898 215 Q HN 0.645 nan 8.270 nan 0.000 0.430 216 I N 0.419 120.921 120.570 -0.114 0.000 2.439 216 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 216 I C 1.743 177.797 176.117 -0.105 0.000 1.139 216 I CA 1.049 62.227 61.300 -0.203 0.000 1.438 216 I CB 0.049 37.952 38.000 -0.163 0.000 1.085 216 I HN 0.152 nan 8.210 nan 0.000 0.427 217 L N -0.103 121.097 121.223 -0.038 0.000 2.056 217 L HA -0.205 4.135 4.340 -0.000 0.000 0.207 217 L C 2.159 179.016 176.870 -0.021 0.000 1.078 217 L CA 1.813 56.643 54.840 -0.016 0.000 0.749 217 L CB -0.669 41.389 42.059 -0.000 0.000 0.901 217 L HN 0.289 nan 8.230 nan 0.000 0.433 218 D N 0.086 120.470 120.400 -0.026 0.000 2.117 218 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 218 D C 2.100 178.393 176.300 -0.012 0.000 0.982 218 D CA 1.433 55.424 54.000 -0.016 0.000 0.828 218 D CB 0.216 41.008 40.800 -0.013 0.000 0.967 218 D HN 0.134 nan 8.370 nan 0.000 0.464 219 K N -0.639 119.740 120.400 -0.034 0.000 2.186 219 K HA 0.057 4.377 4.320 -0.000 0.000 0.202 219 K C 1.497 178.107 176.600 0.018 0.000 1.052 219 K CA 0.761 57.046 56.287 -0.004 0.000 0.965 219 K CB 0.315 32.802 32.500 -0.022 0.000 0.746 219 K HN 0.084 nan 8.250 nan 0.000 0.457 220 E N -0.874 119.314 120.200 -0.021 0.000 2.514 220 E HA 0.085 4.435 4.350 -0.000 0.000 0.215 220 E C 0.802 177.406 176.600 0.007 0.000 0.946 220 E CA 0.471 56.878 56.400 0.011 0.000 1.038 220 E CB 1.393 31.094 29.700 0.002 0.000 1.069 220 E HN 0.379 nan 8.360 nan 0.000 0.503 221 G N 2.887 111.685 108.800 -0.003 0.000 2.153 221 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.252 221 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.252 221 G C 0.277 175.181 174.900 0.007 0.000 0.994 221 G CA 1.065 46.167 45.100 0.004 0.000 0.698 221 G HN 0.362 nan 8.290 nan 0.000 0.521 222 R N -1.879 118.623 120.500 0.004 0.000 2.728 222 R HA 0.752 5.092 4.340 -0.000 0.000 0.274 222 R C -0.436 175.873 176.300 0.016 0.000 1.030 222 R CA -1.339 54.768 56.100 0.012 0.000 0.876 222 R CB 0.756 31.063 30.300 0.011 0.000 1.259 222 R HN 0.121 nan 8.270 nan 0.000 0.468 223 L N 1.564 122.808 121.223 0.034 0.000 2.439 223 L HA 0.500 4.840 4.340 -0.000 0.000 0.261 223 L C -1.775 175.086 176.870 -0.014 0.000 1.153 223 L CA -2.139 52.733 54.840 0.054 0.000 0.808 223 L CB 0.667 42.788 42.059 0.103 0.000 1.126 223 L HN 0.508 nan 8.230 nan 0.000 0.460 224 P HA 0.052 nan 4.420 nan 0.000 0.274 224 P C -0.550 176.682 177.300 -0.113 0.000 1.237 224 P CA -0.333 62.702 63.100 -0.108 0.000 0.793 224 P CB 0.975 32.569 31.700 -0.176 0.000 0.977 225 D N -0.195 120.157 120.400 -0.079 0.000 2.224 225 D HA 0.110 4.749 4.640 -0.000 0.000 0.205 225 D C 0.597 176.832 176.300 -0.109 0.000 0.965 225 D CA 1.259 55.215 54.000 -0.074 0.000 0.852 225 D CB 0.272 41.045 40.800 -0.045 0.000 0.947 225 D HN 0.495 nan 8.370 nan 0.000 0.494 226 A N -0.029 122.713 122.820 -0.130 0.000 2.594 226 A HA 0.481 4.801 4.320 -0.000 0.000 0.296 226 A C -1.076 176.411 177.584 -0.162 0.000 1.061 226 A CA -0.772 51.172 52.037 -0.155 0.000 0.689 226 A CB 1.394 20.338 19.000 -0.094 0.000 1.280 226 A HN -0.052 nan 8.150 nan 0.000 0.406 227 V N -0.245 119.553 119.914 -0.193 0.000 2.495 227 V HA 0.893 5.013 4.120 -0.000 0.000 0.298 227 V C -0.540 175.586 176.094 0.054 0.000 1.031 227 V CA -0.643 61.597 62.300 -0.101 0.000 0.871 227 V CB 1.060 32.779 31.823 -0.175 0.000 0.988 227 V HN 0.693 nan 8.190 nan 0.000 0.432 228 I N 3.923 124.553 120.570 0.099 0.000 2.465 228 I HA 0.912 5.082 4.170 -0.000 0.000 0.291 228 I C 0.125 176.312 176.117 0.117 0.000 1.014 228 I CA -0.713 60.667 61.300 0.133 0.000 1.093 228 I CB 1.971 40.037 38.000 0.110 0.000 1.267 228 I HN 0.993 nan 8.210 nan 0.000 0.431 229 A N 4.169 127.048 122.820 0.099 0.000 2.549 229 A HA 0.673 4.993 4.320 -0.000 0.000 0.297 229 A C -0.433 177.123 177.584 -0.047 0.000 1.061 229 A CA -0.706 51.319 52.037 -0.020 0.000 0.690 229 A CB 1.147 20.053 19.000 -0.157 0.000 1.287 229 A HN 0.953 nan 8.150 nan 0.000 0.402 230 C N 0.554 119.820 119.300 -0.055 0.000 2.656 230 C HA 0.735 5.195 4.460 -0.000 0.000 0.391 230 C C 0.153 175.065 174.990 -0.130 0.000 1.300 230 C CA -0.485 58.498 59.018 -0.058 0.000 2.302 230 C CB -0.271 27.445 27.740 -0.039 0.000 2.655 230 C HN 0.721 nan 8.230 nan 0.000 0.656 231 V N 3.874 123.714 119.914 -0.123 0.000 2.419 231 V HA 0.575 4.695 4.120 -0.000 0.000 0.287 231 V C 0.806 176.830 176.094 -0.118 0.000 1.017 231 V CA 0.668 62.868 62.300 -0.166 0.000 0.844 231 V CB 0.744 32.457 31.823 -0.183 0.000 1.011 231 V HN 1.281 nan 8.190 nan 0.000 0.429 232 G N 3.264 112.005 108.800 -0.097 0.000 2.765 232 G HA2 0.268 4.228 3.960 -0.000 0.000 0.218 232 G HA3 0.268 4.228 3.960 -0.000 0.000 0.218 232 G C 1.214 176.139 174.900 0.042 0.000 1.271 232 G CA 0.908 45.990 45.100 -0.030 0.000 0.865 232 G HN 0.809 nan 8.290 nan 0.000 0.604 233 G N -1.205 107.562 108.800 -0.055 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 1.067 175.913 174.900 -0.089 0.000 1.115 233 G CA 0.868 45.873 45.100 -0.158 0.000 0.782 233 G HN 1.683 nan 8.290 nan 0.000 0.524 234 G N 0.064 108.802 108.800 -0.103 0.000 2.192 234 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.193 234 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.193 234 G C 1.494 176.436 174.900 0.069 0.000 0.999 234 G CA 1.036 46.106 45.100 -0.050 0.000 0.659 234 G HN 1.170 nan 8.290 nan 0.000 0.503 235 S N 1.333 117.026 115.700 -0.010 0.000 2.357 235 S HA -0.137 4.333 4.470 -0.000 0.000 0.221 235 S C 2.193 176.774 174.600 -0.033 0.000 1.031 235 S CA 1.676 59.892 58.200 0.027 0.000 0.982 235 S CB -0.569 62.683 63.200 0.087 0.000 0.853 235 S HN 0.940 nan 8.310 nan 0.000 0.458 236 N N 2.947 121.502 118.700 -0.242 0.000 2.188 236 N HA -0.055 4.685 4.740 -0.000 0.000 0.184 236 N C 1.926 177.247 175.510 -0.314 0.000 1.018 236 N CA 1.343 54.099 53.050 -0.490 0.000 0.858 236 N CB -0.600 37.232 38.487 -1.091 0.000 0.989 236 N HN 0.555 nan 8.380 nan 0.000 0.426 237 A N 1.338 123.954 122.820 -0.339 0.000 1.873 237 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 237 A C 2.225 179.401 177.584 -0.680 0.000 1.186 237 A CA 0.884 52.561 52.037 -0.599 0.000 0.616 237 A CB -0.638 17.981 19.000 -0.635 0.000 0.823 237 A HN 0.282 nan 8.150 nan 0.000 0.442 238 I N 0.165 120.605 120.570 -0.217 0.000 2.493 238 I HA -0.051 4.119 4.170 -0.000 0.000 0.254 238 I C 2.245 178.348 176.117 -0.024 0.000 1.160 238 I CA 1.142 62.365 61.300 -0.128 0.000 1.445 238 I CB -0.432 37.490 38.000 -0.130 0.000 1.086 238 I HN 0.237 nan 8.210 nan 0.000 0.433 239 G N 0.078 108.862 108.800 -0.027 0.000 2.408 239 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.217 239 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.217 239 G C 1.598 176.549 174.900 0.085 0.000 1.150 239 G CA 1.036 46.166 45.100 0.051 0.000 0.776 239 G HN 0.390 nan 8.290 nan 0.000 0.542 240 M N -0.160 119.468 119.600 0.047 0.000 2.193 240 M HA 0.260 4.740 4.480 -0.000 0.000 0.265 240 M C 1.942 178.516 176.300 0.458 0.000 1.071 240 M CA 0.968 56.386 55.300 0.197 0.000 1.140 240 M CB -0.401 32.271 32.600 0.120 0.000 1.369 240 M HN 0.083 nan 8.290 nan 0.000 0.423 241 F N 0.718 120.786 119.950 0.197 0.000 2.146 241 F HA 0.101 4.628 4.527 -0.000 0.000 0.298 241 F C 2.569 178.497 175.800 0.213 0.000 1.096 241 F CA 0.678 58.807 58.000 0.215 0.000 1.275 241 F CB -2.025 37.054 39.000 0.132 0.000 1.008 241 F HN 0.284 nan 8.300 nan 0.000 0.480 242 A N 0.398 123.418 122.820 0.333 0.000 1.894 242 A HA -0.354 3.965 4.320 -0.000 0.000 0.220 242 A C 1.969 179.628 177.584 0.125 0.000 1.237 242 A CA 2.603 54.757 52.037 0.195 0.000 0.660 242 A CB -1.405 17.677 19.000 0.135 0.000 0.835 242 A HN 0.342 nan 8.150 nan 0.000 0.461 243 D N -2.450 117.964 120.400 0.024 0.000 2.378 243 D HA 0.003 4.643 4.640 -0.000 0.000 0.222 243 D C 0.968 177.128 176.300 -0.234 0.000 0.980 243 D CA 0.646 54.554 54.000 -0.153 0.000 0.907 243 D CB -0.150 40.463 40.800 -0.312 0.000 0.899 243 D HN 0.451 nan 8.370 nan 0.000 0.527 244 F N -0.660 119.334 119.950 0.072 0.000 2.704 244 F HA 0.317 4.843 4.527 -0.000 0.000 0.304 244 F C 1.778 177.589 175.800 0.017 0.000 1.094 244 F CA -0.252 57.770 58.000 0.037 0.000 1.275 244 F CB -0.012 39.005 39.000 0.027 0.000 1.073 244 F HN -0.044 nan 8.300 nan 0.000 0.586 245 I N 0.489 121.176 120.570 0.194 0.000 2.194 245 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 245 I C 1.571 177.745 176.117 0.094 0.000 1.093 245 I CA 1.347 62.720 61.300 0.123 0.000 1.355 245 I CB -0.314 37.765 38.000 0.130 0.000 1.046 245 I HN 0.142 nan 8.210 nan 0.000 0.413 246 N N 0.368 119.122 118.700 0.090 0.000 2.461 246 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 246 N C -0.164 175.386 175.510 0.067 0.000 1.134 246 N CA 0.669 53.761 53.050 0.069 0.000 0.878 246 N CB -0.138 38.382 38.487 0.056 0.000 0.972 246 N HN 0.316 nan 8.380 nan 0.000 0.456 247 D N 0.621 121.079 120.400 0.095 0.000 2.524 247 D HA 0.042 4.682 4.640 -0.000 0.000 0.222 247 D C 1.224 177.562 176.300 0.064 0.000 1.142 247 D CA 0.030 54.089 54.000 0.098 0.000 0.973 247 D CB 0.602 41.512 40.800 0.183 0.000 1.025 247 D HN 0.220 nan 8.370 nan 0.000 0.519 248 T N -1.714 112.862 114.554 0.037 0.000 2.802 248 T HA -0.271 4.079 4.350 -0.000 0.000 0.269 248 T C 1.931 176.628 174.700 -0.005 0.000 1.062 248 T CA 1.670 63.777 62.100 0.012 0.000 1.133 248 T CB -0.140 68.735 68.868 0.011 0.000 0.852 248 T HN 0.261 nan 8.240 nan 0.000 0.485 249 S N 0.429 116.130 115.700 0.003 0.000 2.481 249 S HA 0.133 4.603 4.470 -0.000 0.000 0.231 249 S C 0.732 175.309 174.600 -0.038 0.000 0.996 249 S CA -0.227 57.965 58.200 -0.013 0.000 0.942 249 S CB -0.577 62.622 63.200 -0.001 0.000 0.768 249 S HN 0.410 nan 8.310 nan 0.000 0.520 250 V N 2.656 122.545 119.914 -0.042 0.000 2.408 250 V HA 0.579 4.699 4.120 -0.000 0.000 0.267 250 V C 1.107 177.105 176.094 -0.160 0.000 1.047 250 V CA -0.410 61.821 62.300 -0.116 0.000 0.937 250 V CB 0.345 32.081 31.823 -0.145 0.000 0.999 250 V HN 0.449 nan 8.190 nan 0.000 0.472 251 G N 5.215 113.910 108.800 -0.175 0.000 2.442 251 G HA2 0.509 4.469 3.960 -0.000 0.000 0.249 251 G HA3 0.509 4.469 3.960 -0.000 0.000 0.249 251 G C -0.602 174.109 174.900 -0.314 0.000 1.263 251 G CA -0.494 44.485 45.100 -0.202 0.000 0.846 251 G HN 0.648 nan 8.290 nan 0.000 0.555 252 L N 2.566 123.525 121.223 -0.439 0.000 2.316 252 L HA 0.455 4.795 4.340 -0.000 0.000 0.280 252 L C -0.402 176.067 176.870 -0.669 0.000 1.006 252 L CA -0.442 53.892 54.840 -0.843 0.000 0.836 252 L CB 1.487 42.770 42.059 -1.292 0.000 1.221 252 L HN 0.317 nan 8.230 nan 0.000 0.418 253 I N 2.542 122.898 120.570 -0.357 0.000 2.382 253 I HA 0.479 4.649 4.170 -0.000 0.000 0.286 253 I C 0.530 176.640 176.117 -0.013 0.000 1.002 253 I CA -0.402 60.766 61.300 -0.221 0.000 1.135 253 I CB 1.963 39.904 38.000 -0.098 0.000 1.288 253 I HN 0.597 nan 8.210 nan 0.000 0.448 254 G N 5.429 114.073 108.800 -0.260 0.000 2.356 254 G HA2 0.596 4.556 3.960 -0.000 0.000 0.322 254 G HA3 0.596 4.556 3.960 -0.000 0.000 0.322 254 G C -0.827 174.055 174.900 -0.032 0.000 1.125 254 G CA -0.362 44.703 45.100 -0.058 0.000 0.885 254 G HN 0.335 nan 8.290 nan 0.000 0.467 255 V N 2.697 122.611 119.914 0.001 0.000 2.350 255 V HA 0.302 4.422 4.120 -0.000 0.000 0.285 255 V C 0.034 176.138 176.094 0.016 0.000 1.014 255 V CA -0.741 61.558 62.300 -0.000 0.000 0.831 255 V CB 0.997 32.838 31.823 0.031 0.000 1.000 255 V HN 0.795 nan 8.190 nan 0.000 0.433 256 E N 6.318 126.539 120.200 0.034 0.000 2.283 256 E HA 0.367 4.717 4.350 -0.000 0.000 0.267 256 E C -2.470 174.137 176.600 0.011 0.000 1.045 256 E CA -1.977 54.426 56.400 0.006 0.000 0.884 256 E CB 1.391 31.113 29.700 0.037 0.000 1.106 256 E HN 0.427 nan 8.360 nan 0.000 0.408 257 P HA 0.030 nan 4.420 nan 0.000 0.276 257 P C 0.000 177.349 177.300 0.081 0.000 1.243 257 P CA -0.017 63.059 63.100 -0.042 0.000 0.768 257 P CB 1.096 32.657 31.700 -0.231 0.000 0.856 258 G N 2.338 111.218 108.800 0.134 0.000 3.042 258 G HA2 0.274 4.233 3.960 -0.000 0.000 0.212 258 G HA3 0.274 4.233 3.960 -0.000 0.000 0.212 258 G C 0.963 175.952 174.900 0.148 0.000 1.166 258 G CA 0.492 45.653 45.100 0.102 0.000 0.767 258 G HN 0.801 nan 8.290 nan 0.000 0.546 259 G N 0.843 109.714 108.800 0.118 0.000 2.651 259 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.315 259 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.315 259 G C 0.888 175.871 174.900 0.140 0.000 1.258 259 G CA 0.573 45.735 45.100 0.104 0.000 1.002 259 G HN 0.402 nan 8.290 nan 0.000 0.551 260 H N 2.505 121.763 119.070 0.314 0.000 2.547 260 H HA 0.400 4.956 4.556 -0.000 0.000 0.266 260 H C 1.493 176.881 175.328 0.099 0.000 0.988 260 H CA 1.455 57.598 56.048 0.157 0.000 1.147 260 H CB -0.151 29.647 29.762 0.060 0.000 1.365 260 H HN 1.767 nan 8.280 nan 0.000 0.589 261 G N 0.306 109.223 108.800 0.196 0.000 2.521 261 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.589 261 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.589 261 G C 0.429 175.371 174.900 0.070 0.000 1.501 261 G CA -0.580 44.581 45.100 0.102 0.000 0.887 261 G HN -0.015 nan 8.290 nan 0.000 0.654 262 I N 1.531 122.059 120.570 -0.069 0.000 2.194 262 I HA -0.162 4.008 4.170 -0.000 0.000 0.246 262 I C 2.849 178.923 176.117 -0.072 0.000 1.093 262 I CA 2.351 63.505 61.300 -0.245 0.000 1.355 262 I CB -0.769 36.871 38.000 -0.600 0.000 1.046 262 I HN 0.861 nan 8.210 nan 0.000 0.413 263 E N 1.099 121.274 120.200 -0.042 0.000 2.338 263 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 263 E C 1.727 178.352 176.600 0.040 0.000 1.007 263 E CA 1.680 58.079 56.400 -0.001 0.000 0.849 263 E CB -1.026 28.672 29.700 -0.003 0.000 0.774 263 E HN 0.607 nan 8.360 nan 0.000 0.506 264 T N -3.358 111.240 114.554 0.073 0.000 3.067 264 T HA 0.282 4.632 4.350 -0.000 0.000 0.261 264 T C 1.661 176.412 174.700 0.085 0.000 1.110 264 T CA 1.004 63.149 62.100 0.074 0.000 1.113 264 T CB -0.172 68.756 68.868 0.100 0.000 0.917 264 T HN 0.383 nan 8.240 nan 0.000 0.499 265 G N 1.410 110.298 108.800 0.147 0.000 2.205 265 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.261 265 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.261 265 G C -0.036 174.860 174.900 -0.007 0.000 0.980 265 G CA 0.172 45.334 45.100 0.104 0.000 0.632 265 G HN 0.642 nan 8.290 nan 0.000 0.533 266 E N 1.101 121.356 120.200 0.092 0.000 2.136 266 E HA 0.488 4.838 4.350 -0.000 0.000 0.246 266 E C 0.346 177.093 176.600 0.245 0.000 1.017 266 E CA -0.058 56.398 56.400 0.094 0.000 0.883 266 E CB 0.138 29.897 29.700 0.098 0.000 1.199 266 E HN 0.881 nan 8.360 nan 0.000 0.447 267 H N -1.569 117.593 119.070 0.153 0.000 3.015 267 H HA 0.667 5.223 4.556 -0.000 0.000 0.282 267 H C 0.025 175.374 175.328 0.035 0.000 1.508 267 H CA -1.208 54.893 56.048 0.089 0.000 1.209 267 H CB 1.101 30.887 29.762 0.041 0.000 1.869 267 H HN 0.163 nan 8.280 nan 0.000 0.591 268 G N -1.066 107.872 108.800 0.231 0.000 4.917 268 G HA2 0.531 4.491 3.960 -0.000 0.000 0.244 268 G HA3 0.531 4.491 3.960 -0.000 0.000 0.244 268 G C -0.632 174.377 174.900 0.183 0.000 1.072 268 G CA -0.002 45.164 45.100 0.110 0.000 0.850 268 G HN 0.842 nan 8.290 nan 0.000 0.559 269 A N 1.778 124.847 122.820 0.414 0.000 3.150 269 A HA 0.671 4.990 4.320 -0.000 0.000 0.328 269 A C -0.965 176.737 177.584 0.197 0.000 1.104 269 A CA -1.242 50.922 52.037 0.212 0.000 0.937 269 A CB 0.934 20.024 19.000 0.150 0.000 1.073 269 A HN 0.186 nan 8.150 nan 0.000 0.497 270 P HA -0.170 nan 4.420 nan 0.000 0.219 270 P C 1.645 178.939 177.300 -0.009 0.000 1.150 270 P CA 0.529 63.672 63.100 0.072 0.000 0.814 270 P CB 0.275 31.988 31.700 0.022 0.000 0.787 271 L N -0.443 120.734 121.223 -0.076 0.000 2.012 271 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 271 L C 2.211 178.974 176.870 -0.178 0.000 1.073 271 L CA 1.917 56.648 54.840 -0.181 0.000 0.748 271 L CB -0.289 41.572 42.059 -0.330 0.000 0.891 271 L HN -0.153 nan 8.230 nan 0.000 0.431 272 K N -1.691 118.590 120.400 -0.199 0.000 2.352 272 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 272 K C 0.861 177.078 176.600 -0.639 0.000 1.038 272 K CA 0.592 56.645 56.287 -0.389 0.000 1.023 272 K CB 0.240 32.467 32.500 -0.455 0.000 0.840 272 K HN 0.494 nan 8.250 nan 0.000 0.519 273 H N -1.126 117.934 119.070 -0.017 0.000 3.052 273 H HA 0.279 4.835 4.556 -0.000 0.000 0.257 273 H C 0.776 176.152 175.328 0.081 0.000 1.193 273 H CA -0.008 56.041 56.048 0.003 0.000 1.072 273 H CB 1.052 30.742 29.762 -0.119 0.000 1.685 273 H HN 0.075 nan 8.280 nan 0.000 0.630 274 G N 0.430 109.302 108.800 0.119 0.000 2.857 274 G HA2 0.525 4.485 3.960 -0.000 0.000 0.217 274 G HA3 0.525 4.485 3.960 -0.000 0.000 0.217 274 G C -0.586 174.353 174.900 0.064 0.000 1.357 274 G CA -0.678 44.483 45.100 0.102 0.000 1.033 274 G HN 0.147 nan 8.290 nan 0.000 0.571 275 R N -1.114 119.419 120.500 0.055 0.000 2.604 275 R HA 0.478 4.818 4.340 -0.000 0.000 0.281 275 R C -1.018 175.323 176.300 0.069 0.000 1.020 275 R CA -0.596 55.538 56.100 0.058 0.000 0.899 275 R CB 2.160 32.489 30.300 0.047 0.000 1.205 275 R HN 0.349 nan 8.270 nan 0.000 0.450 276 V N 3.291 123.266 119.914 0.101 0.000 2.694 276 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 276 V C 0.942 177.087 176.094 0.086 0.000 1.054 276 V CA 1.106 63.489 62.300 0.139 0.000 1.161 276 V CB 0.848 32.793 31.823 0.203 0.000 0.916 276 V HN 0.970 nan 8.190 nan 0.000 0.490 277 G N 4.136 112.985 108.800 0.081 0.000 2.749 277 G HA2 0.733 4.693 3.960 -0.000 0.000 0.300 277 G HA3 0.733 4.693 3.960 -0.000 0.000 0.300 277 G C -1.473 173.437 174.900 0.016 0.000 1.352 277 G CA -0.813 44.311 45.100 0.040 0.000 0.789 277 G HN 0.548 nan 8.290 nan 0.000 0.509 278 I N 0.774 121.334 120.570 -0.018 0.000 2.439 278 I HA 0.516 4.685 4.170 -0.000 0.000 0.285 278 I C -1.350 174.819 176.117 0.086 0.000 1.021 278 I CA -0.621 60.614 61.300 -0.109 0.000 1.091 278 I CB 1.803 39.608 38.000 -0.326 0.000 1.242 278 I HN 0.561 nan 8.210 nan 0.000 0.439 279 Y N 6.821 127.113 120.300 -0.014 0.000 2.662 279 Y HA 0.311 4.861 4.550 -0.000 0.000 0.334 279 Y C -0.281 175.753 175.900 0.223 0.000 1.185 279 Y CA -1.558 56.589 58.100 0.079 0.000 1.074 279 Y CB 1.025 39.511 38.460 0.042 0.000 1.330 279 Y HN 0.461 nan 8.280 nan 0.000 0.458 280 F N 3.810 123.154 119.950 -1.009 0.000 3.090 280 F HA -0.116 4.411 4.527 -0.000 0.000 0.282 280 F C 1.038 176.739 175.800 -0.164 0.000 0.923 280 F CA 2.199 59.778 58.000 -0.702 0.000 0.977 280 F CB -0.950 37.630 39.000 -0.701 0.000 0.954 280 F HN 1.580 nan 8.300 nan 0.000 0.695 281 G N 0.883 109.620 108.800 -0.105 0.000 2.168 281 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.263 281 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.263 281 G C 0.261 175.249 174.900 0.148 0.000 0.977 281 G CA 0.741 45.843 45.100 0.004 0.000 0.659 281 G HN 1.484 nan 8.290 nan 0.000 0.533 282 M N -2.315 117.363 119.600 0.130 0.000 2.575 282 M HA 0.758 5.237 4.480 -0.000 0.000 0.284 282 M C -0.743 175.586 176.300 0.049 0.000 1.253 282 M CA -1.220 54.189 55.300 0.182 0.000 0.861 282 M CB 1.838 34.539 32.600 0.168 0.000 1.733 282 M HN -0.016 nan 8.290 nan 0.000 0.462 283 K N 1.613 122.071 120.400 0.096 0.000 2.253 283 K HA 0.822 5.141 4.320 -0.000 0.000 0.277 283 K C -1.549 175.227 176.600 0.294 0.000 1.053 283 K CA -0.127 56.205 56.287 0.075 0.000 0.892 283 K CB 1.082 33.663 32.500 0.134 0.000 1.102 283 K HN 0.871 nan 8.250 nan 0.000 0.469 284 A N 4.732 127.706 122.820 0.256 0.000 2.586 284 A HA 0.559 4.878 4.320 -0.000 0.000 0.290 284 A C -2.963 174.726 177.584 0.175 0.000 1.086 284 A CA -1.346 50.857 52.037 0.276 0.000 0.665 284 A CB 1.422 20.540 19.000 0.196 0.000 1.279 284 A HN 0.571 nan 8.150 nan 0.000 0.423 285 P HA 0.436 nan 4.420 nan 0.000 0.271 285 P C -0.663 176.658 177.300 0.034 0.000 1.216 285 P CA 0.344 63.476 63.100 0.053 0.000 0.776 285 P CB 0.698 32.383 31.700 -0.026 0.000 0.881 286 M N 0.198 119.816 119.600 0.030 0.000 2.755 286 M HA 0.529 5.009 4.480 -0.000 0.000 0.273 286 M C -0.867 175.425 176.300 -0.012 0.000 1.278 286 M CA -1.287 54.011 55.300 -0.004 0.000 0.819 286 M CB 1.648 34.248 32.600 -0.001 0.000 1.694 286 M HN -0.092 nan 8.290 nan 0.000 0.460 287 M N 3.052 122.620 119.600 -0.053 0.000 2.108 287 M HA 0.354 4.834 4.480 -0.000 0.000 0.347 287 M C -0.761 175.489 176.300 -0.083 0.000 1.326 287 M CA 0.416 55.679 55.300 -0.063 0.000 1.126 287 M CB -0.127 32.412 32.600 -0.102 0.000 1.606 287 M HN 0.758 nan 8.290 nan 0.000 0.462 288 Q N 1.340 121.106 119.800 -0.058 0.000 2.482 288 Q HA 0.642 4.982 4.340 -0.000 0.000 0.286 288 Q C -0.659 175.314 176.000 -0.044 0.000 1.007 288 Q CA -1.031 54.731 55.803 -0.068 0.000 0.801 288 Q CB 1.213 29.915 28.738 -0.060 0.000 1.455 288 Q HN 0.611 nan 8.270 nan 0.000 0.398 289 T N -1.757 112.767 114.554 -0.050 0.000 2.788 289 T HA 0.478 4.828 4.350 -0.000 0.000 0.287 289 T C 1.234 175.922 174.700 -0.020 0.000 1.007 289 T CA -0.021 62.059 62.100 -0.033 0.000 1.005 289 T CB 0.929 69.775 68.868 -0.037 0.000 1.012 289 T HN 0.805 nan 8.240 nan 0.000 0.530 290 A N 0.296 123.109 122.820 -0.011 0.000 2.019 290 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 290 A C 1.966 179.547 177.584 -0.006 0.000 1.164 290 A CA 1.478 53.513 52.037 -0.003 0.000 0.644 290 A CB -0.859 18.142 19.000 0.000 0.000 0.805 290 A HN 0.872 nan 8.150 nan 0.000 0.449 291 D N -1.627 118.765 120.400 -0.013 0.000 2.289 291 D HA 0.198 4.838 4.640 -0.000 0.000 0.207 291 D C 1.407 177.697 176.300 -0.017 0.000 0.966 291 D CA 1.388 55.380 54.000 -0.013 0.000 0.868 291 D CB 0.172 40.962 40.800 -0.016 0.000 0.943 291 D HN 0.601 nan 8.370 nan 0.000 0.514 292 G N 0.308 109.093 108.800 -0.025 0.000 2.159 292 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.170 292 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.170 292 G C 0.008 174.874 174.900 -0.057 0.000 1.007 292 G CA -0.489 44.591 45.100 -0.032 0.000 0.672 292 G HN 0.094 nan 8.290 nan 0.000 0.507 293 Q N 0.550 120.310 119.800 -0.067 0.000 2.259 293 Q HA 0.467 4.807 4.340 -0.000 0.000 0.249 293 Q C 0.773 176.689 176.000 -0.139 0.000 0.914 293 Q CA -0.446 55.299 55.803 -0.097 0.000 0.904 293 Q CB 1.448 30.140 28.738 -0.077 0.000 1.213 293 Q HN 0.346 nan 8.270 nan 0.000 0.428 294 I N 2.063 122.500 120.570 -0.222 0.000 2.496 294 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 294 I C 0.874 176.860 176.117 -0.218 0.000 1.080 294 I CA 0.307 61.431 61.300 -0.294 0.000 1.404 294 I CB 0.052 37.695 38.000 -0.595 0.000 1.403 294 I HN 0.498 nan 8.210 nan 0.000 0.539 295 E N 4.522 124.616 120.200 -0.178 0.000 2.281 295 E HA 0.451 4.801 4.350 -0.000 0.000 0.257 295 E C -0.669 175.849 176.600 -0.137 0.000 0.971 295 E CA -0.818 55.501 56.400 -0.134 0.000 0.839 295 E CB 1.456 31.092 29.700 -0.107 0.000 1.238 295 E HN 0.493 nan 8.360 nan 0.000 0.412 296 E N 0.159 120.299 120.200 -0.100 0.000 2.250 296 E HA 0.357 4.707 4.350 -0.000 0.000 0.269 296 E C -0.970 175.584 176.600 -0.077 0.000 1.018 296 E CA -0.537 55.812 56.400 -0.084 0.000 0.873 296 E CB 1.511 31.186 29.700 -0.042 0.000 1.134 296 E HN 0.119 nan 8.360 nan 0.000 0.403 297 S N 1.147 116.804 115.700 -0.072 0.000 2.457 297 S HA 0.185 4.655 4.470 -0.000 0.000 0.289 297 S C -1.230 173.344 174.600 -0.042 0.000 1.163 297 S CA -0.529 57.630 58.200 -0.068 0.000 1.078 297 S CB 0.191 63.349 63.200 -0.071 0.000 0.987 297 S HN 0.382 nan 8.310 nan 0.000 0.482 298 Y N 2.877 123.120 120.300 -0.095 0.000 2.323 298 Y HA 0.654 5.204 4.550 -0.000 0.000 0.331 298 Y C 0.012 175.864 175.900 -0.080 0.000 1.092 298 Y CA -0.275 57.774 58.100 -0.085 0.000 1.150 298 Y CB 1.108 39.509 38.460 -0.098 0.000 1.200 298 Y HN 0.593 nan 8.280 nan 0.000 0.472 299 S N 5.126 119.873 115.700 -1.589 0.000 2.565 299 S HA 0.236 4.705 4.470 -0.000 0.000 0.274 299 S C -0.040 174.010 174.600 -0.916 0.000 1.144 299 S CA -0.644 56.883 58.200 -1.122 0.000 0.849 299 S CB 0.804 63.726 63.200 -0.463 0.000 1.103 299 S HN 0.825 nan 8.310 nan 0.000 0.455 300 I N 3.608 123.909 120.570 -0.447 0.000 2.454 300 I HA 0.084 4.253 4.170 -0.000 0.000 0.254 300 I C 0.868 176.938 176.117 -0.079 0.000 1.156 300 I CA 1.565 62.789 61.300 -0.126 0.000 1.433 300 I CB -0.253 37.747 38.000 -0.000 0.000 1.082 300 I HN 0.634 nan 8.210 nan 0.000 0.432 301 S N 0.287 115.940 115.700 -0.078 0.000 2.438 301 S HA 0.618 5.088 4.470 -0.000 0.000 0.293 301 S C 1.199 175.748 174.600 -0.084 0.000 1.141 301 S CA -0.265 57.913 58.200 -0.037 0.000 1.080 301 S CB 1.396 64.605 63.200 0.015 0.000 0.978 301 S HN 0.342 nan 8.310 nan 0.000 0.479 302 A N 3.890 126.688 122.820 -0.038 0.000 2.019 302 A HA 0.145 4.465 4.320 -0.000 0.000 0.219 302 A C 2.062 179.632 177.584 -0.024 0.000 1.164 302 A CA 1.396 53.416 52.037 -0.028 0.000 0.644 302 A CB -1.324 17.680 19.000 0.008 0.000 0.805 302 A HN 1.092 nan 8.150 nan 0.000 0.449 303 G N -0.689 108.100 108.800 -0.017 0.000 2.534 303 G HA2 0.068 4.028 3.960 -0.000 0.000 0.217 303 G HA3 0.068 4.028 3.960 -0.000 0.000 0.217 303 G C 0.981 175.863 174.900 -0.031 0.000 1.128 303 G CA 0.485 45.580 45.100 -0.007 0.000 0.784 303 G HN 0.450 nan 8.290 nan 0.000 0.542 304 L N 1.813 122.986 121.223 -0.083 0.000 2.978 304 L HA 0.199 4.539 4.340 -0.000 0.000 0.239 304 L C 1.039 177.864 176.870 -0.075 0.000 1.293 304 L CA -0.181 54.594 54.840 -0.107 0.000 1.085 304 L CB 0.345 42.261 42.059 -0.238 0.000 1.432 304 L HN 0.197 nan 8.230 nan 0.000 0.512 305 D N -0.657 119.727 120.400 -0.027 0.000 2.350 305 D HA -0.124 4.516 4.640 -0.000 0.000 0.213 305 D C 0.711 177.035 176.300 0.040 0.000 1.031 305 D CA -0.362 53.629 54.000 -0.014 0.000 0.861 305 D CB 0.066 40.858 40.800 -0.013 0.000 0.926 305 D HN 0.086 nan 8.370 nan 0.000 0.520 306 F N 3.750 123.653 119.950 -0.079 0.000 2.571 306 F HA 0.132 4.659 4.527 -0.000 0.000 0.384 306 F C -1.381 174.388 175.800 -0.051 0.000 1.058 306 F CA -2.377 55.577 58.000 -0.077 0.000 1.200 306 F CB 0.865 39.817 39.000 -0.079 0.000 1.077 306 F HN -0.168 nan 8.300 nan 0.000 0.558 307 P HA -0.041 nan 4.420 nan 0.000 0.247 307 P C 0.043 177.138 177.300 -0.342 0.000 1.225 307 P CA 0.606 63.501 63.100 -0.342 0.000 0.768 307 P CB 0.410 31.941 31.700 -0.281 0.000 1.020 308 S N -1.595 113.788 115.700 -0.528 0.000 3.331 308 S HA 0.662 5.131 4.470 -0.000 0.000 0.316 308 S C -1.313 173.349 174.600 0.104 0.000 1.104 308 S CA -0.574 57.507 58.200 -0.197 0.000 0.977 308 S CB 1.341 64.434 63.200 -0.178 0.000 1.370 308 S HN -0.113 nan 8.310 nan 0.000 0.731 309 V N 0.239 120.289 119.914 0.227 0.000 3.147 309 V HA 0.699 4.819 4.120 -0.000 0.000 0.299 309 V C 0.090 176.308 176.094 0.206 0.000 1.302 309 V CA 0.022 62.452 62.300 0.217 0.000 1.015 309 V CB 1.312 33.136 31.823 0.001 0.000 1.086 309 V HN 1.208 nan 8.190 nan 0.000 0.437 310 G N 4.936 113.840 108.800 0.173 0.000 2.321 310 G HA2 0.298 4.258 3.960 -0.000 0.000 0.237 310 G HA3 0.298 4.258 3.960 -0.000 0.000 0.237 310 G C -1.197 173.728 174.900 0.041 0.000 1.282 310 G CA 0.017 45.193 45.100 0.127 0.000 0.886 310 G HN 0.703 nan 8.290 nan 0.000 0.528 311 P HA -0.196 nan 4.420 nan 0.000 0.218 311 P C 1.429 178.670 177.300 -0.098 0.000 1.148 311 P CA 1.171 64.321 63.100 0.084 0.000 0.822 311 P CB 0.241 32.146 31.700 0.341 0.000 0.784 312 Q N -1.039 118.425 119.800 -0.560 0.000 2.170 312 Q HA -0.189 4.150 4.340 -0.000 0.000 0.203 312 Q C 2.314 178.144 176.000 -0.283 0.000 0.976 312 Q CA 1.208 56.542 55.803 -0.781 0.000 0.858 312 Q CB -0.322 27.669 28.738 -1.244 0.000 0.907 312 Q HN 0.359 nan 8.270 nan 0.000 0.433 313 H N -0.680 118.300 119.070 -0.151 0.000 2.357 313 H HA -0.027 4.529 4.556 -0.000 0.000 0.301 313 H C 1.950 177.093 175.328 -0.308 0.000 1.082 313 H CA 1.352 57.337 56.048 -0.106 0.000 1.342 313 H CB -0.131 29.523 29.762 -0.180 0.000 1.389 313 H HN 0.440 nan 8.280 nan 0.000 0.511 314 A N 0.779 123.401 122.820 -0.329 0.000 1.933 314 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 314 A C 2.278 179.588 177.584 -0.456 0.000 1.175 314 A CA 1.477 53.096 52.037 -0.698 0.000 0.628 314 A CB -0.864 17.296 19.000 -1.401 0.000 0.814 314 A HN 0.462 nan 8.150 nan 0.000 0.444 315 Y N 0.381 120.577 120.300 -0.173 0.000 2.184 315 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 315 Y C 1.913 177.911 175.900 0.163 0.000 1.129 315 Y CA 1.600 59.842 58.100 0.238 0.000 1.144 315 Y CB -0.419 38.269 38.460 0.380 0.000 0.995 315 Y HN 0.190 nan 8.280 nan 0.000 0.513 316 L N 0.679 121.897 121.223 -0.008 0.000 2.127 316 L HA -0.274 4.066 4.340 -0.000 0.000 0.211 316 L C 2.553 179.433 176.870 0.017 0.000 1.089 316 L CA 1.823 56.639 54.840 -0.040 0.000 0.757 316 L CB -0.716 41.433 42.059 0.151 0.000 0.899 316 L HN 0.444 nan 8.230 nan 0.000 0.434 317 N N -0.150 118.611 118.700 0.102 0.000 2.106 317 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 317 N C 2.093 177.620 175.510 0.029 0.000 1.029 317 N CA 1.596 54.726 53.050 0.133 0.000 0.848 317 N CB 0.107 38.602 38.487 0.014 0.000 1.007 317 N HN 0.359 nan 8.380 nan 0.000 0.423 318 S N 1.706 117.412 115.700 0.010 0.000 2.370 318 S HA -0.169 4.300 4.470 -0.000 0.000 0.226 318 S C 2.114 176.707 174.600 -0.012 0.000 1.033 318 S CA 1.407 59.643 58.200 0.060 0.000 1.011 318 S CB -0.929 62.412 63.200 0.236 0.000 0.852 318 S HN 0.575 nan 8.310 nan 0.000 0.457 319 I N -2.275 118.217 120.570 -0.131 0.000 3.684 319 I HA 0.507 4.677 4.170 -0.000 0.000 0.304 319 I C 1.482 177.554 176.117 -0.074 0.000 1.278 319 I CA 0.247 61.470 61.300 -0.128 0.000 1.272 319 I CB -0.765 37.080 38.000 -0.258 0.000 1.029 319 I HN 0.434 nan 8.210 nan 0.000 0.458 320 G N 2.458 111.229 108.800 -0.048 0.000 2.148 320 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.254 320 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.254 320 G C 0.961 175.834 174.900 -0.046 0.000 0.981 320 G CA 0.651 45.733 45.100 -0.029 0.000 0.670 320 G HN 0.528 nan 8.290 nan 0.000 0.528 321 R N 0.589 121.052 120.500 -0.061 0.000 2.093 321 R HA 0.561 4.901 4.340 -0.000 0.000 0.224 321 R C 1.386 177.619 176.300 -0.111 0.000 1.101 321 R CA 2.159 58.216 56.100 -0.071 0.000 0.979 321 R CB -0.219 30.046 30.300 -0.059 0.000 0.877 321 R HN 1.125 nan 8.270 nan 0.000 0.441 322 A N -0.000 122.770 122.820 -0.083 0.000 2.374 322 A HA 0.573 4.892 4.320 -0.000 0.000 0.317 322 A C -1.507 175.977 177.584 -0.166 0.000 1.094 322 A CA -0.869 51.045 52.037 -0.206 0.000 0.765 322 A CB 1.153 20.055 19.000 -0.163 0.000 1.268 322 A HN 0.277 nan 8.150 nan 0.000 0.438 323 D N 0.379 120.564 120.400 -0.357 0.000 2.256 323 D HA 0.527 5.167 4.640 -0.000 0.000 0.246 323 D C -1.511 174.503 176.300 -0.477 0.000 1.042 323 D CA 0.421 54.280 54.000 -0.234 0.000 0.841 323 D CB 1.490 42.198 40.800 -0.153 0.000 1.223 323 D HN 0.409 nan 8.370 nan 0.000 0.470 324 Y N 0.031 120.298 120.300 -0.054 0.000 2.393 324 Y HA 0.455 5.004 4.550 -0.000 0.000 0.341 324 Y C 0.533 176.374 175.900 -0.099 0.000 0.988 324 Y CA -0.897 57.163 58.100 -0.067 0.000 1.078 324 Y CB 1.855 40.283 38.460 -0.054 0.000 1.203 324 Y HN 0.142 nan 8.280 nan 0.000 0.453 325 V N -1.066 118.828 119.914 -0.033 0.000 3.156 325 V HA 0.958 5.078 4.120 -0.000 0.000 0.310 325 V C -0.589 175.493 176.094 -0.019 0.000 1.234 325 V CA -1.055 61.197 62.300 -0.080 0.000 1.065 325 V CB 1.722 33.354 31.823 -0.318 0.000 1.088 325 V HN 0.760 nan 8.190 nan 0.000 0.451 326 S N 0.721 116.434 115.700 0.020 0.000 2.599 326 S HA 0.884 5.354 4.470 -0.000 0.000 0.294 326 S C -1.143 173.510 174.600 0.089 0.000 1.094 326 S CA -0.742 57.497 58.200 0.065 0.000 0.931 326 S CB 1.975 65.219 63.200 0.074 0.000 1.093 326 S HN 0.885 nan 8.310 nan 0.000 0.488 327 I N 2.481 123.137 120.570 0.143 0.000 2.569 327 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 327 I C 0.627 176.823 176.117 0.132 0.000 1.088 327 I CA -0.170 61.210 61.300 0.134 0.000 1.047 327 I CB 2.131 40.213 38.000 0.136 0.000 1.237 327 I HN 1.074 nan 8.210 nan 0.000 0.421 328 T N 0.696 115.287 114.554 0.061 0.000 2.788 328 T HA 0.199 4.548 4.350 -0.000 0.000 0.287 328 T C 0.889 175.591 174.700 0.003 0.000 1.007 328 T CA -0.409 61.729 62.100 0.064 0.000 1.005 328 T CB 1.218 70.126 68.868 0.067 0.000 1.012 328 T HN 0.445 nan 8.240 nan 0.000 0.530 329 D N 0.615 121.046 120.400 0.052 0.000 2.116 329 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 329 D C 1.716 178.007 176.300 -0.014 0.000 0.998 329 D CA 1.431 55.444 54.000 0.022 0.000 0.836 329 D CB -0.359 40.500 40.800 0.097 0.000 0.951 329 D HN 0.620 nan 8.370 nan 0.000 0.449 330 D N 0.409 120.825 120.400 0.028 0.000 2.144 330 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 330 D C 1.959 178.252 176.300 -0.012 0.000 0.984 330 D CA 0.702 54.712 54.000 0.016 0.000 0.834 330 D CB -0.189 40.633 40.800 0.037 0.000 0.955 330 D HN 0.408 nan 8.370 nan 0.000 0.465 331 E N 0.431 120.615 120.200 -0.027 0.000 2.106 331 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 331 E C 2.086 178.637 176.600 -0.081 0.000 0.984 331 E CA 0.891 57.270 56.400 -0.035 0.000 0.806 331 E CB -0.003 29.684 29.700 -0.020 0.000 0.750 331 E HN 0.184 nan 8.360 nan 0.000 0.458 332 A N 1.149 123.849 122.820 -0.200 0.000 1.898 332 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 332 A C 2.176 179.718 177.584 -0.069 0.000 1.181 332 A CA 0.924 52.797 52.037 -0.274 0.000 0.620 332 A CB -0.577 17.995 19.000 -0.712 0.000 0.819 332 A HN 0.125 nan 8.150 nan 0.000 0.442 333 L N -0.619 120.570 121.223 -0.056 0.000 2.046 333 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 333 L C 2.771 179.683 176.870 0.069 0.000 1.077 333 L CA 1.664 56.497 54.840 -0.012 0.000 0.747 333 L CB -0.419 41.617 42.059 -0.039 0.000 0.896 333 L HN 0.499 nan 8.230 nan 0.000 0.432 334 E N 0.591 120.817 120.200 0.043 0.000 2.106 334 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 334 E C 2.125 178.774 176.600 0.082 0.000 0.984 334 E CA 1.385 57.821 56.400 0.059 0.000 0.806 334 E CB 0.122 29.841 29.700 0.033 0.000 0.750 334 E HN 0.437 nan 8.360 nan 0.000 0.458 335 A N 0.588 123.450 122.820 0.070 0.000 1.930 335 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 335 A C 2.064 179.712 177.584 0.105 0.000 1.175 335 A CA 1.206 53.284 52.037 0.068 0.000 0.627 335 A CB -0.901 18.124 19.000 0.042 0.000 0.815 335 A HN 0.414 nan 8.150 nan 0.000 0.443 336 F N 0.953 120.895 119.950 -0.013 0.000 2.069 336 F HA -0.171 4.356 4.527 -0.000 0.000 0.298 336 F C 2.148 177.945 175.800 -0.006 0.000 1.113 336 F CA 2.242 60.238 58.000 -0.006 0.000 1.214 336 F CB -0.213 38.782 39.000 -0.008 0.000 0.978 336 F HN 0.121 nan 8.300 nan 0.000 0.474 337 K N -0.629 119.975 120.400 0.340 0.000 2.057 337 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 337 K C 2.000 178.622 176.600 0.036 0.000 1.049 337 K CA 1.872 58.274 56.287 0.192 0.000 0.931 337 K CB -0.612 31.984 32.500 0.160 0.000 0.714 337 K HN 0.261 nan 8.250 nan 0.000 0.440 338 T N 1.873 116.464 114.554 0.062 0.000 2.746 338 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 338 T C 1.740 176.476 174.700 0.059 0.000 1.039 338 T CA 0.924 63.084 62.100 0.099 0.000 1.142 338 T CB -0.140 68.810 68.868 0.137 0.000 0.866 338 T HN 0.065 nan 8.240 nan 0.000 0.444 339 L N 0.578 121.790 121.223 -0.018 0.000 2.093 339 L HA 0.007 4.347 4.340 -0.000 0.000 0.208 339 L C 2.504 179.303 176.870 -0.118 0.000 1.085 339 L CA 1.399 56.204 54.840 -0.059 0.000 0.755 339 L CB -0.727 41.270 42.059 -0.103 0.000 0.904 339 L HN 0.304 nan 8.230 nan 0.000 0.435 340 C N -0.592 118.590 119.300 -0.196 0.000 2.413 340 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 340 C C 2.923 177.823 174.990 -0.151 0.000 1.228 340 C CA 1.156 60.054 59.018 -0.200 0.000 1.731 340 C CB -0.998 26.613 27.740 -0.215 0.000 2.042 340 C HN 0.528 nan 8.230 nan 0.000 0.468 341 R N -0.486 119.900 120.500 -0.190 0.000 2.115 341 R HA -0.062 4.277 4.340 -0.000 0.000 0.226 341 R C 1.830 177.908 176.300 -0.370 0.000 1.100 341 R CA 1.165 57.085 56.100 -0.300 0.000 0.980 341 R CB -0.249 29.792 30.300 -0.432 0.000 0.875 341 R HN 0.669 nan 8.270 nan 0.000 0.445 342 H N -1.079 117.965 119.070 -0.042 0.000 2.654 342 H HA 0.171 4.727 4.556 -0.000 0.000 0.264 342 H C 0.819 176.119 175.328 -0.047 0.000 0.954 342 H CA 0.361 56.385 56.048 -0.040 0.000 1.199 342 H CB 0.973 30.712 29.762 -0.038 0.000 1.446 342 H HN 0.171 nan 8.280 nan 0.000 0.516 343 E N -0.439 119.780 120.200 0.031 0.000 2.572 343 E HA 0.153 4.503 4.350 -0.000 0.000 0.220 343 E C 1.139 177.719 176.600 -0.033 0.000 0.945 343 E CA 0.464 56.862 56.400 -0.004 0.000 1.070 343 E CB 1.188 30.880 29.700 -0.014 0.000 1.090 343 E HN 0.446 nan 8.360 nan 0.000 0.506 344 G N 2.254 111.021 108.800 -0.055 0.000 2.176 344 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 344 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 344 G C 0.196 175.052 174.900 -0.074 0.000 1.024 344 G CA 0.537 45.599 45.100 -0.063 0.000 0.755 344 G HN 0.239 nan 8.290 nan 0.000 0.507 345 I N 0.434 120.947 120.570 -0.095 0.000 2.436 345 I HA 0.441 4.611 4.170 -0.000 0.000 0.289 345 I C 0.410 176.416 176.117 -0.185 0.000 1.010 345 I CA -1.108 60.129 61.300 -0.106 0.000 1.098 345 I CB 1.767 39.720 38.000 -0.078 0.000 1.266 345 I HN -0.066 nan 8.210 nan 0.000 0.434 346 I N 8.343 128.795 120.570 -0.197 0.000 2.291 346 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 346 I C -2.156 173.801 176.117 -0.266 0.000 1.050 346 I CA -1.687 59.411 61.300 -0.337 0.000 1.245 346 I CB 0.812 38.677 38.000 -0.225 0.000 1.405 346 I HN 0.244 nan 8.210 nan 0.000 0.478 347 P HA 0.273 nan 4.420 nan 0.000 0.284 347 P C -0.513 176.821 177.300 0.058 0.000 1.258 347 P CA -0.409 62.622 63.100 -0.115 0.000 0.824 347 P CB 1.519 33.163 31.700 -0.094 0.000 1.038 348 A N 2.653 125.538 122.820 0.108 0.000 2.425 348 A HA 0.111 4.431 4.320 -0.000 0.000 0.242 348 A C 1.665 179.391 177.584 0.237 0.000 1.077 348 A CA -0.272 51.866 52.037 0.168 0.000 0.781 348 A CB -0.610 18.459 19.000 0.116 0.000 1.020 348 A HN 0.646 nan 8.150 nan 0.000 0.494 349 L N 0.398 121.764 121.223 0.238 0.000 2.201 349 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 349 L C 2.229 179.261 176.870 0.270 0.000 1.105 349 L CA 1.298 56.277 54.840 0.231 0.000 0.775 349 L CB -0.377 41.749 42.059 0.113 0.000 0.913 349 L HN 0.837 nan 8.230 nan 0.000 0.440 350 E N -0.136 120.169 120.200 0.175 0.000 2.017 350 E HA -0.159 4.190 4.350 -0.000 0.000 0.193 350 E C 2.300 178.999 176.600 0.167 0.000 0.997 350 E CA 1.591 58.059 56.400 0.113 0.000 0.804 350 E CB -0.280 29.445 29.700 0.043 0.000 0.757 350 E HN 0.250 nan 8.360 nan 0.000 0.448 351 S N 0.500 116.278 115.700 0.131 0.000 2.400 351 S HA -0.142 4.327 4.470 -0.000 0.000 0.232 351 S C 2.021 176.702 174.600 0.135 0.000 1.025 351 S CA 1.073 59.335 58.200 0.104 0.000 0.993 351 S CB -0.307 62.938 63.200 0.076 0.000 0.808 351 S HN 0.113 nan 8.310 nan 0.000 0.478 352 S N 0.824 116.630 115.700 0.177 0.000 2.442 352 S HA -0.114 4.355 4.470 -0.000 0.000 0.236 352 S C 1.503 176.160 174.600 0.095 0.000 1.007 352 S CA 1.047 59.330 58.200 0.139 0.000 0.965 352 S CB -0.320 62.992 63.200 0.186 0.000 0.773 352 S HN 0.602 nan 8.310 nan 0.000 0.504 353 H N 1.278 120.385 119.070 0.060 0.000 2.389 353 H HA 0.169 4.725 4.556 -0.000 0.000 0.299 353 H C 2.304 177.672 175.328 0.067 0.000 1.081 353 H CA 1.258 57.338 56.048 0.054 0.000 1.345 353 H CB -0.402 29.377 29.762 0.028 0.000 1.393 353 H HN 0.405 nan 8.280 nan 0.000 0.520 354 A N 0.532 123.458 122.820 0.177 0.000 1.898 354 A HA -0.104 4.215 4.320 -0.000 0.000 0.216 354 A C 2.243 179.898 177.584 0.118 0.000 1.181 354 A CA 1.345 53.459 52.037 0.129 0.000 0.620 354 A CB -0.740 18.309 19.000 0.082 0.000 0.819 354 A HN 0.341 nan 8.150 nan 0.000 0.442 355 L N -0.053 121.223 121.223 0.088 0.000 2.046 355 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 355 L C 2.640 179.539 176.870 0.048 0.000 1.077 355 L CA 2.206 57.081 54.840 0.057 0.000 0.747 355 L CB -0.812 41.272 42.059 0.041 0.000 0.896 355 L HN 0.345 nan 8.230 nan 0.000 0.432 356 A N -1.396 121.457 122.820 0.055 0.000 1.908 356 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 356 A C 2.292 179.908 177.584 0.053 0.000 1.181 356 A CA 1.938 53.996 52.037 0.036 0.000 0.627 356 A CB -1.052 17.951 19.000 0.005 0.000 0.818 356 A HN 0.724 nan 8.150 nan 0.000 0.445 357 H N -0.267 118.815 119.070 0.019 0.000 2.389 357 H HA 0.145 4.701 4.556 -0.000 0.000 0.299 357 H C 2.168 177.500 175.328 0.007 0.000 1.081 357 H CA 1.517 57.575 56.048 0.017 0.000 1.345 357 H CB -0.237 29.541 29.762 0.026 0.000 1.393 357 H HN 0.389 nan 8.280 nan 0.000 0.520 358 A N 0.340 123.138 122.820 -0.037 0.000 1.902 358 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 358 A C 2.222 179.740 177.584 -0.109 0.000 1.181 358 A CA 1.483 53.474 52.037 -0.077 0.000 0.623 358 A CB -0.764 18.233 19.000 -0.005 0.000 0.818 358 A HN 0.394 nan 8.150 nan 0.000 0.443 359 L N -0.023 121.156 121.223 -0.074 0.000 2.083 359 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 359 L C 2.377 179.190 176.870 -0.095 0.000 1.083 359 L CA 2.299 57.099 54.840 -0.066 0.000 0.752 359 L CB -0.787 41.252 42.059 -0.034 0.000 0.899 359 L HN 0.552 nan 8.230 nan 0.000 0.433 360 K N -0.945 119.373 120.400 -0.137 0.000 2.057 360 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 360 K C 2.116 178.606 176.600 -0.183 0.000 1.050 360 K CA 1.286 57.483 56.287 -0.149 0.000 0.935 360 K CB -0.067 32.334 32.500 -0.165 0.000 0.715 360 K HN 0.192 nan 8.250 nan 0.000 0.439 361 M N 0.494 119.926 119.600 -0.279 0.000 2.149 361 M HA -0.200 4.279 4.480 -0.000 0.000 0.261 361 M C 2.439 178.669 176.300 -0.116 0.000 1.064 361 M CA 1.743 56.918 55.300 -0.207 0.000 1.102 361 M CB -0.236 32.233 32.600 -0.218 0.000 1.369 361 M HN 0.347 nan 8.290 nan 0.000 0.408 362 M N 0.179 119.716 119.600 -0.104 0.000 2.098 362 M HA -0.184 4.295 4.480 -0.000 0.000 0.262 362 M C 2.132 178.394 176.300 -0.063 0.000 1.072 362 M CA 1.836 57.092 55.300 -0.073 0.000 1.133 362 M CB -0.112 32.447 32.600 -0.068 0.000 1.344 362 M HN 0.065 nan 8.290 nan 0.000 0.414 363 R N 0.116 120.577 120.500 -0.064 0.000 2.115 363 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 363 R C 1.983 178.258 176.300 -0.043 0.000 1.111 363 R CA 1.727 57.797 56.100 -0.050 0.000 0.976 363 R CB -0.326 29.947 30.300 -0.045 0.000 0.870 363 R HN 0.577 nan 8.270 nan 0.000 0.445 364 E N 0.419 120.590 120.200 -0.049 0.000 2.204 364 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 364 E C 0.234 176.815 176.600 -0.032 0.000 0.989 364 E CA 0.841 57.219 56.400 -0.037 0.000 0.824 364 E CB 0.246 29.922 29.700 -0.040 0.000 0.756 364 E HN 0.374 nan 8.360 nan 0.000 0.477 365 Q N -0.149 119.629 119.800 -0.037 0.000 3.484 365 Q HA 0.120 4.460 4.340 -0.000 0.000 0.255 365 Q C -2.164 173.816 176.000 -0.032 0.000 0.909 365 Q CA -1.165 54.620 55.803 -0.030 0.000 0.774 365 Q CB 1.419 30.140 28.738 -0.028 0.000 1.431 365 Q HN 0.058 nan 8.270 nan 0.000 0.423 366 P HA -0.184 nan 4.420 nan 0.000 0.221 366 P C 0.387 177.670 177.300 -0.028 0.000 1.145 366 P CA 1.259 64.340 63.100 -0.033 0.000 0.795 366 P CB 0.525 32.206 31.700 -0.032 0.000 0.775 367 E N -0.303 119.882 120.200 -0.024 0.000 2.465 367 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 367 E C 0.620 177.209 176.600 -0.019 0.000 1.028 367 E CA -0.133 56.255 56.400 -0.020 0.000 0.899 367 E CB 0.135 29.825 29.700 -0.017 0.000 1.032 367 E HN 0.360 nan 8.360 nan 0.000 0.468 368 K N 2.042 122.429 120.400 -0.022 0.000 2.276 368 K HA 0.070 4.390 4.320 -0.000 0.000 0.285 368 K C -0.149 176.439 176.600 -0.020 0.000 1.062 368 K CA -0.191 56.084 56.287 -0.020 0.000 0.918 368 K CB 0.677 33.163 32.500 -0.023 0.000 1.055 368 K HN -0.144 nan 8.250 nan 0.000 0.477 369 E N 4.697 124.888 120.200 -0.015 0.000 2.257 369 E HA -0.021 4.329 4.350 -0.000 0.000 0.278 369 E C -1.173 175.420 176.600 -0.012 0.000 1.049 369 E CA -0.105 56.288 56.400 -0.012 0.000 0.876 369 E CB 0.563 30.259 29.700 -0.008 0.000 1.035 369 E HN 0.613 nan 8.360 nan 0.000 0.419 370 Q N 3.687 123.481 119.800 -0.011 0.000 2.320 370 Q HA 0.358 4.698 4.340 -0.000 0.000 0.272 370 Q C -1.754 174.247 176.000 0.002 0.000 1.023 370 Q CA -1.064 54.733 55.803 -0.011 0.000 0.855 370 Q CB 1.154 29.879 28.738 -0.021 0.000 1.367 370 Q HN 0.461 nan 8.270 nan 0.000 0.406 371 L N 3.631 124.859 121.223 0.008 0.000 2.276 371 L HA 0.551 4.891 4.340 -0.000 0.000 0.286 371 L C -1.800 175.084 176.870 0.023 0.000 1.024 371 L CA -0.353 54.511 54.840 0.039 0.000 0.826 371 L CB 1.012 43.096 42.059 0.042 0.000 1.211 371 L HN 0.731 nan 8.230 nan 0.000 0.422 372 L N 5.473 126.725 121.223 0.048 0.000 2.342 372 L HA 0.750 5.090 4.340 -0.000 0.000 0.271 372 L C -0.877 176.038 176.870 0.075 0.000 1.008 372 L CA -1.099 53.757 54.840 0.027 0.000 0.818 372 L CB 2.184 44.249 42.059 0.011 0.000 1.296 372 L HN 0.217 nan 8.230 nan 0.000 0.427 373 V N 2.705 122.640 119.914 0.035 0.000 2.531 373 V HA 0.424 4.544 4.120 -0.000 0.000 0.301 373 V C -0.252 175.874 176.094 0.055 0.000 1.034 373 V CA -0.622 61.718 62.300 0.066 0.000 0.865 373 V CB 2.363 34.198 31.823 0.019 0.000 0.995 373 V HN 0.430 nan 8.190 nan 0.000 0.424 374 V N 4.356 124.312 119.914 0.071 0.000 2.435 374 V HA 0.347 4.467 4.120 -0.000 0.000 0.290 374 V C 0.359 176.488 176.094 0.059 0.000 1.030 374 V CA -0.634 61.702 62.300 0.061 0.000 0.881 374 V CB 1.749 33.604 31.823 0.053 0.000 0.983 374 V HN 0.923 nan 8.190 nan 0.000 0.445 375 N N 3.884 122.611 118.700 0.046 0.000 2.402 375 N HA 0.178 4.918 4.740 -0.000 0.000 0.252 375 N C -0.658 174.862 175.510 0.016 0.000 1.118 375 N CA -0.698 52.367 53.050 0.026 0.000 0.945 375 N CB 0.652 39.130 38.487 -0.014 0.000 1.147 375 N HN 0.487 nan 8.380 nan 0.000 0.495 376 L N 4.785 126.026 121.223 0.031 0.000 2.387 376 L HA 0.086 4.426 4.340 -0.000 0.000 0.267 376 L C 1.644 178.536 176.870 0.037 0.000 1.197 376 L CA 0.171 55.030 54.840 0.032 0.000 1.070 376 L CB 0.094 42.171 42.059 0.030 0.000 1.349 376 L HN 0.591 nan 8.230 nan 0.000 0.422 377 S N 1.181 116.895 115.700 0.023 0.000 2.419 377 S HA 0.082 4.552 4.470 -0.000 0.000 0.235 377 S C 0.905 175.601 174.600 0.159 0.000 1.019 377 S CA 0.578 58.810 58.200 0.055 0.000 0.982 377 S CB -0.334 62.836 63.200 -0.049 0.000 0.789 377 S HN 0.672 nan 8.310 nan 0.000 0.490 378 G N 0.531 109.393 108.800 0.103 0.000 2.623 378 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 378 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 378 G C -1.352 173.581 174.900 0.054 0.000 1.437 378 G CA -1.310 43.842 45.100 0.086 0.000 0.798 378 G HN 0.479 nan 8.290 nan 0.000 0.488 379 R N -0.950 119.570 120.500 0.035 0.000 2.528 379 R HA 0.641 4.981 4.340 -0.000 0.000 0.271 379 R C 0.661 176.985 176.300 0.040 0.000 1.056 379 R CA -0.138 55.972 56.100 0.016 0.000 1.117 379 R CB 1.358 31.657 30.300 -0.002 0.000 1.085 379 R HN 0.681 nan 8.270 nan 0.000 0.530 380 G N 0.306 109.132 108.800 0.044 0.000 3.605 380 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.277 380 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.277 380 G C 0.204 175.171 174.900 0.111 0.000 1.093 380 G CA -0.344 44.841 45.100 0.141 0.000 0.821 380 G HN 0.682 nan 8.290 nan 0.000 0.532 381 D N 1.799 122.211 120.400 0.021 0.000 2.182 381 D HA -0.142 4.498 4.640 -0.000 0.000 0.201 381 D C 2.409 178.652 176.300 -0.095 0.000 0.986 381 D CA 1.039 55.017 54.000 -0.038 0.000 0.847 381 D CB 0.154 40.928 40.800 -0.044 0.000 0.942 381 D HN 0.617 nan 8.370 nan 0.000 0.467 382 K N 0.577 120.956 120.400 -0.036 0.000 2.362 382 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 382 K C 0.708 177.284 176.600 -0.041 0.000 1.046 382 K CA 1.097 57.364 56.287 -0.033 0.000 0.952 382 K CB 0.184 32.696 32.500 0.021 0.000 0.753 382 K HN -0.037 nan 8.250 nan 0.000 0.466 383 D N 0.776 121.167 120.400 -0.015 0.000 2.369 383 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 383 D C 1.613 177.851 176.300 -0.104 0.000 1.077 383 D CA -0.053 53.930 54.000 -0.029 0.000 0.842 383 D CB 0.322 41.127 40.800 0.009 0.000 0.947 383 D HN 0.119 nan 8.370 nan 0.000 0.509 384 I N 0.817 121.284 120.570 -0.171 0.000 2.151 384 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 384 I C 2.062 178.106 176.117 -0.123 0.000 1.080 384 I CA 1.253 62.442 61.300 -0.185 0.000 1.339 384 I CB -1.002 36.776 38.000 -0.371 0.000 1.039 384 I HN -0.047 nan 8.210 nan 0.000 0.409 385 F N 1.252 121.221 119.950 0.032 0.000 2.146 385 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 385 F C 2.769 178.598 175.800 0.047 0.000 1.096 385 F CA 1.317 59.328 58.000 0.018 0.000 1.275 385 F CB -1.953 37.040 39.000 -0.011 0.000 1.008 385 F HN 0.021 nan 8.300 nan 0.000 0.480 386 T N 0.106 114.764 114.554 0.173 0.000 2.708 386 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 386 T C 2.291 176.997 174.700 0.011 0.000 1.037 386 T CA 1.621 63.769 62.100 0.080 0.000 1.146 386 T CB -0.659 68.221 68.868 0.021 0.000 0.865 386 T HN 0.058 nan 8.240 nan 0.000 0.435 387 V N 1.396 121.251 119.914 -0.098 0.000 2.407 387 V HA -0.188 3.931 4.120 -0.000 0.000 0.248 387 V C 2.389 178.469 176.094 -0.023 0.000 1.055 387 V CA 1.654 63.843 62.300 -0.185 0.000 1.049 387 V CB -0.763 30.776 31.823 -0.473 0.000 0.662 387 V HN 0.622 nan 8.190 nan 0.000 0.455 388 H N 0.740 119.801 119.070 -0.014 0.000 2.293 388 H HA -0.162 4.394 4.556 -0.000 0.000 0.300 388 H C 2.066 177.417 175.328 0.038 0.000 1.082 388 H CA 2.122 58.193 56.048 0.039 0.000 1.308 388 H CB -0.170 29.654 29.762 0.102 0.000 1.375 388 H HN 0.397 nan 8.280 nan 0.000 0.495 389 D N 0.743 121.304 120.400 0.268 0.000 2.123 389 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 389 D C 2.581 178.902 176.300 0.035 0.000 0.992 389 D CA 1.110 55.212 54.000 0.170 0.000 0.833 389 D CB -0.212 40.684 40.800 0.160 0.000 0.954 389 D HN 0.461 nan 8.370 nan 0.000 0.455 390 I N 0.790 121.372 120.570 0.021 0.000 2.142 390 I HA -0.189 3.981 4.170 -0.000 0.000 0.240 390 I C 1.510 177.607 176.117 -0.034 0.000 1.078 390 I CA 0.568 61.867 61.300 -0.002 0.000 1.343 390 I CB -0.211 37.784 38.000 -0.008 0.000 1.046 390 I HN -0.077 nan 8.210 nan 0.000 0.405 391 L N 0.511 121.694 121.223 -0.067 0.000 2.470 391 L HA 0.401 4.741 4.340 -0.000 0.000 0.243 391 L C 0.268 177.058 176.870 -0.134 0.000 1.227 391 L CA -0.085 54.703 54.840 -0.087 0.000 0.824 391 L CB 0.161 42.168 42.059 -0.087 0.000 1.175 391 L HN 0.184 nan 8.230 nan 0.000 0.503 392 K N 0.000 120.327 120.400 -0.122 0.000 2.780 392 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 392 K CA 0.000 nan 56.287 nan 0.000 0.838 392 K CB 0.000 nan 32.500 nan 0.000 1.064 392 K HN 0.000 nan 8.250 nan 0.000 0.543