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 2j9z_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAEVG AGNHGVASAL 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 KAR 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 0.000 174.685 174.700 -0.025 0.000 1.109 2 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 2 T CB 0.000 68.851 68.868 -0.028 0.000 0.612 3 T N -0.134 114.406 114.554 -0.024 0.000 2.883 3 T HA 0.720 5.069 4.350 -0.001 0.000 0.296 3 T C 0.899 175.598 174.700 -0.001 0.000 1.117 3 T CA -1.023 61.077 62.100 0.000 0.000 1.006 3 T CB 1.192 70.069 68.868 0.014 0.000 1.191 3 T HN 0.348 nan 8.240 nan 0.000 0.508 4 L N -0.299 120.940 121.223 0.027 0.000 2.209 4 L HA 0.354 4.694 4.340 -0.001 0.000 0.207 4 L C 0.436 177.316 176.870 0.016 0.000 1.094 4 L CA 0.607 55.457 54.840 0.017 0.000 0.790 4 L CB -0.223 41.849 42.059 0.022 0.000 0.932 4 L HN 0.410 nan 8.230 nan 0.000 0.447 5 L N -0.841 120.414 121.223 0.054 0.000 2.319 5 L HA 0.337 4.677 4.340 -0.001 0.000 0.267 5 L C -0.121 176.647 176.870 -0.170 0.000 1.011 5 L CA -0.895 53.950 54.840 0.009 0.000 0.818 5 L CB 1.177 43.323 42.059 0.145 0.000 1.316 5 L HN -0.066 nan 8.230 nan 0.000 0.432 6 N N 1.740 120.300 118.700 -0.234 0.000 2.452 6 N HA 0.109 4.849 4.740 -0.001 0.000 0.266 6 N C -2.017 173.114 175.510 -0.632 0.000 1.175 6 N CA -1.323 51.525 53.050 -0.336 0.000 0.945 6 N CB 1.347 39.662 38.487 -0.287 0.000 1.063 6 N HN 0.277 nan 8.380 nan 0.000 0.472 7 P HA 0.074 nan 4.420 nan 0.000 0.241 7 P C -0.752 176.157 177.300 -0.652 0.000 1.191 7 P CA 0.834 63.356 63.100 -0.963 0.000 0.771 7 P CB 0.085 31.374 31.700 -0.684 0.000 0.929 8 Y N -1.423 118.607 120.300 -0.451 0.000 2.549 8 Y HA 0.522 5.071 4.550 -0.001 0.000 0.339 8 Y C -0.041 175.518 175.900 -0.569 0.000 1.053 8 Y CA -0.929 56.984 58.100 -0.312 0.000 1.105 8 Y CB 1.253 39.605 38.460 -0.180 0.000 1.258 8 Y HN -0.315 nan 8.280 nan 0.000 0.478 9 F N 1.719 121.701 119.950 0.053 0.000 2.552 9 F HA 0.525 5.052 4.527 -0.000 0.000 0.369 9 F C 0.765 176.435 175.800 -0.216 0.000 1.112 9 F CA -0.413 57.428 58.000 -0.264 0.000 1.129 9 F CB 0.947 39.918 39.000 -0.048 0.000 1.360 9 F HN 0.763 nan 8.300 nan 0.000 0.473 10 G N 3.001 111.640 108.800 -0.268 0.000 2.550 10 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.277 10 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.277 10 G C 0.998 175.876 174.900 -0.037 0.000 1.190 10 G CA 0.526 45.642 45.100 0.027 0.000 0.971 10 G HN 0.727 nan 8.290 nan 0.000 0.559 11 E N -0.045 120.015 120.200 -0.233 0.000 2.478 11 E HA 0.348 4.697 4.350 -0.001 0.000 0.194 11 E C 0.372 176.869 176.600 -0.171 0.000 1.045 11 E CA 0.074 56.261 56.400 -0.356 0.000 0.868 11 E CB 0.002 29.401 29.700 -0.501 0.000 0.885 11 E HN 0.349 nan 8.360 nan 0.000 0.505 12 F N 1.055 121.239 119.950 0.391 0.000 2.385 12 F HA 0.607 5.133 4.527 -0.001 0.000 0.336 12 F C 1.301 177.354 175.800 0.422 0.000 1.100 12 F CA 0.349 58.588 58.000 0.397 0.000 1.116 12 F CB 1.590 40.775 39.000 0.308 0.000 1.166 12 F HN 0.153 nan 8.300 nan 0.000 0.511 13 G N 0.570 109.625 108.800 0.426 0.000 2.348 13 G HA2 0.457 4.416 3.960 -0.001 0.000 0.199 13 G HA3 0.457 4.416 3.960 -0.001 0.000 0.199 13 G C -0.130 174.593 174.900 -0.295 0.000 1.235 13 G CA -0.064 45.086 45.100 0.082 0.000 1.264 13 G HN 1.861 nan 8.290 nan 0.000 0.543 14 G N -1.322 106.931 108.800 -0.911 0.000 2.660 14 G HA2 0.353 4.313 3.960 -0.001 0.000 0.247 14 G HA3 0.353 4.313 3.960 -0.001 0.000 0.247 14 G C -0.149 174.544 174.900 -0.344 0.000 1.328 14 G CA 0.443 45.007 45.100 -0.894 0.000 0.884 14 G HN 1.618 nan 8.290 nan 0.000 0.531 15 M N 0.210 119.564 119.600 -0.409 0.000 2.353 15 M HA 0.318 4.798 4.480 -0.001 0.000 0.218 15 M C -1.134 175.000 176.300 -0.276 0.000 1.044 15 M CA -0.113 55.054 55.300 -0.222 0.000 0.615 15 M CB 1.285 33.792 32.600 -0.155 0.000 1.531 15 M HN 0.411 nan 8.290 nan 0.000 0.378 16 Y N 1.736 122.023 120.300 -0.022 0.000 2.667 16 Y HA 0.383 4.933 4.550 -0.000 0.000 0.340 16 Y C 0.415 176.307 175.900 -0.015 0.000 1.303 16 Y CA -0.700 57.401 58.100 0.001 0.000 1.769 16 Y CB -0.078 38.401 38.460 0.030 0.000 1.804 16 Y HN 0.330 nan 8.280 nan 0.000 0.451 17 V N -1.135 118.807 119.914 0.046 0.000 3.074 17 V HA 0.764 4.884 4.120 -0.001 0.000 0.314 17 V C -2.624 173.471 176.094 0.002 0.000 1.117 17 V CA -3.294 59.018 62.300 0.019 0.000 1.014 17 V CB 1.644 33.456 31.823 -0.017 0.000 1.057 17 V HN 0.107 nan 8.190 nan 0.000 0.438 18 P HA 0.199 nan 4.420 nan 0.000 0.267 18 P C 0.416 177.689 177.300 -0.044 0.000 1.200 18 P CA 0.028 63.120 63.100 -0.013 0.000 0.772 18 P CB 0.568 32.259 31.700 -0.014 0.000 0.855 19 Q N 2.186 121.963 119.800 -0.039 0.000 2.173 19 Q HA -0.199 4.141 4.340 -0.001 0.000 0.208 19 Q C 1.632 177.580 176.000 -0.087 0.000 0.989 19 Q CA 1.597 57.366 55.803 -0.057 0.000 0.872 19 Q CB -0.895 27.820 28.738 -0.039 0.000 0.909 19 Q HN 0.568 nan 8.270 nan 0.000 0.420 20 I N -0.728 119.794 120.570 -0.080 0.000 2.530 20 I HA -0.231 3.938 4.170 -0.001 0.000 0.257 20 I C 1.192 177.181 176.117 -0.214 0.000 1.179 20 I CA 0.934 62.173 61.300 -0.101 0.000 1.440 20 I CB 0.142 38.108 38.000 -0.057 0.000 1.087 20 I HN 0.272 nan 8.210 nan 0.000 0.440 21 L N -0.294 120.790 121.223 -0.232 0.000 2.529 21 L HA -0.028 4.311 4.340 -0.001 0.000 0.223 21 L C 2.269 178.910 176.870 -0.383 0.000 1.113 21 L CA -0.145 54.469 54.840 -0.378 0.000 0.861 21 L CB -0.188 41.728 42.059 -0.238 0.000 1.012 21 L HN 0.238 nan 8.230 nan 0.000 0.461 22 M N 0.167 119.615 119.600 -0.253 0.000 2.108 22 M HA -0.130 4.349 4.480 -0.001 0.000 0.261 22 M C -0.204 175.944 176.300 -0.253 0.000 1.066 22 M CA 2.045 57.223 55.300 -0.203 0.000 1.107 22 M CB -2.025 30.494 32.600 -0.135 0.000 1.356 22 M HN 0.022 nan 8.290 nan 0.000 0.406 23 P HA -0.069 nan 4.420 nan 0.000 0.216 23 P C 1.291 178.342 177.300 -0.415 0.000 1.150 23 P CA 1.864 64.786 63.100 -0.297 0.000 0.837 23 P CB -0.166 31.387 31.700 -0.244 0.000 0.786 24 A N -0.694 121.650 122.820 -0.794 0.000 1.902 24 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 24 A C 2.175 179.590 177.584 -0.283 0.000 1.181 24 A CA 1.372 52.940 52.037 -0.782 0.000 0.623 24 A CB -1.574 16.509 19.000 -1.527 0.000 0.818 24 A HN 0.110 nan 8.150 nan 0.000 0.443 25 L N -0.737 120.347 121.223 -0.231 0.000 2.056 25 L HA -0.189 4.151 4.340 -0.001 0.000 0.207 25 L C 2.334 179.146 176.870 -0.098 0.000 1.078 25 L CA 1.638 56.432 54.840 -0.077 0.000 0.749 25 L CB -0.722 41.302 42.059 -0.059 0.000 0.901 25 L HN 0.495 nan 8.230 nan 0.000 0.433 26 N N -0.536 118.101 118.700 -0.104 0.000 2.120 26 N HA -0.261 4.479 4.740 -0.001 0.000 0.188 26 N C 1.890 177.371 175.510 -0.048 0.000 1.024 26 N CA 0.975 53.984 53.050 -0.068 0.000 0.852 26 N CB -0.055 38.394 38.487 -0.065 0.000 1.003 26 N HN 0.364 nan 8.380 nan 0.000 0.424 27 Q N 0.889 120.664 119.800 -0.043 0.000 2.050 27 Q HA -0.182 4.157 4.340 -0.001 0.000 0.202 27 Q C 2.159 178.169 176.000 0.017 0.000 0.980 27 Q CA 1.178 56.984 55.803 0.005 0.000 0.840 27 Q CB -0.074 28.693 28.738 0.048 0.000 0.898 27 Q HN 0.307 nan 8.270 nan 0.000 0.424 28 L N 1.292 122.528 121.223 0.021 0.000 2.046 28 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 28 L C 2.275 179.111 176.870 -0.056 0.000 1.077 28 L CA 2.242 57.086 54.840 0.007 0.000 0.747 28 L CB -0.652 41.410 42.059 0.006 0.000 0.896 28 L HN 0.355 nan 8.230 nan 0.000 0.432 29 E N -0.581 119.558 120.200 -0.101 0.000 2.085 29 E HA -0.314 4.035 4.350 -0.001 0.000 0.194 29 E C 2.102 178.709 176.600 0.012 0.000 0.994 29 E CA 1.549 57.899 56.400 -0.083 0.000 0.801 29 E CB -0.136 29.502 29.700 -0.103 0.000 0.743 29 E HN 0.710 nan 8.360 nan 0.000 0.453 30 E N -0.162 120.032 120.200 -0.009 0.000 2.077 30 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 30 E C 1.943 178.524 176.600 -0.032 0.000 0.989 30 E CA 1.061 57.452 56.400 -0.016 0.000 0.800 30 E CB -0.153 29.538 29.700 -0.016 0.000 0.746 30 E HN 0.329 nan 8.360 nan 0.000 0.452 31 A N 0.590 123.397 122.820 -0.021 0.000 1.902 31 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 31 A C 2.004 179.529 177.584 -0.097 0.000 1.181 31 A CA 1.350 53.358 52.037 -0.049 0.000 0.623 31 A CB -0.886 18.103 19.000 -0.019 0.000 0.818 31 A HN 0.519 nan 8.150 nan 0.000 0.443 32 F N 0.906 120.736 119.950 -0.199 0.000 2.075 32 F HA -0.162 4.365 4.527 -0.001 0.000 0.297 32 F C 2.238 177.904 175.800 -0.223 0.000 1.113 32 F CA 1.998 59.848 58.000 -0.251 0.000 1.218 32 F CB -0.583 38.254 39.000 -0.272 0.000 0.984 32 F HN 0.020 nan 8.300 nan 0.000 0.472 33 V N -0.413 119.325 119.914 -0.292 0.000 2.332 33 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 33 V C 2.716 178.617 176.094 -0.322 0.000 1.055 33 V CA 2.096 64.190 62.300 -0.343 0.000 1.038 33 V CB -1.173 30.575 31.823 -0.124 0.000 0.651 33 V HN 0.551 nan 8.190 nan 0.000 0.450 34 S N -0.219 115.337 115.700 -0.240 0.000 2.355 34 S HA -0.164 4.305 4.470 -0.001 0.000 0.222 34 S C 2.141 176.578 174.600 -0.271 0.000 1.031 34 S CA 1.591 59.672 58.200 -0.198 0.000 0.993 34 S CB -0.333 62.786 63.200 -0.135 0.000 0.859 34 S HN 0.611 nan 8.310 nan 0.000 0.453 35 A N 1.128 123.692 122.820 -0.427 0.000 1.933 35 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 35 A C 2.188 179.455 177.584 -0.528 0.000 1.175 35 A CA 1.434 53.063 52.037 -0.680 0.000 0.628 35 A CB -0.694 17.498 19.000 -1.347 0.000 0.814 35 A HN 0.563 nan 8.150 nan 0.000 0.444 36 Q N -0.158 119.315 119.800 -0.544 0.000 2.291 36 Q HA -0.090 4.250 4.340 -0.001 0.000 0.206 36 Q C 1.325 177.222 176.000 -0.173 0.000 0.976 36 Q CA 1.406 56.990 55.803 -0.366 0.000 0.875 36 Q CB -0.187 28.194 28.738 -0.594 0.000 0.927 36 Q HN 0.733 nan 8.270 nan 0.000 0.450 37 K N 0.257 120.554 120.400 -0.172 0.000 2.374 37 K HA 0.030 4.349 4.320 -0.001 0.000 0.196 37 K C -0.017 176.559 176.600 -0.040 0.000 1.023 37 K CA -0.103 56.131 56.287 -0.088 0.000 1.103 37 K CB 0.550 32.995 32.500 -0.092 0.000 0.848 37 K HN -0.052 nan 8.250 nan 0.000 0.528 38 D N 1.306 121.688 120.400 -0.031 0.000 2.396 38 D HA 0.113 4.753 4.640 -0.001 0.000 0.225 38 D C -2.037 174.324 176.300 0.103 0.000 1.121 38 D CA -2.559 51.461 54.000 0.033 0.000 0.853 38 D CB 1.647 42.471 40.800 0.040 0.000 1.043 38 D HN -0.181 nan 8.370 nan 0.000 0.500 39 P HA -0.131 nan 4.420 nan 0.000 0.217 39 P C 0.791 178.147 177.300 0.093 0.000 1.148 39 P CA 1.118 64.265 63.100 0.078 0.000 0.828 39 P CB 0.383 32.111 31.700 0.046 0.000 0.783 40 E N -1.813 118.443 120.200 0.093 0.000 2.106 40 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 40 E C 1.780 178.445 176.600 0.107 0.000 0.984 40 E CA 0.771 57.219 56.400 0.080 0.000 0.806 40 E CB -0.584 29.156 29.700 0.067 0.000 0.750 40 E HN 0.247 nan 8.360 nan 0.000 0.458 41 F N 2.088 122.048 119.950 0.017 0.000 2.113 41 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 41 F C 2.310 178.155 175.800 0.074 0.000 1.103 41 F CA 1.307 59.320 58.000 0.022 0.000 1.248 41 F CB 0.061 39.064 39.000 0.004 0.000 0.999 41 F HN -0.116 nan 8.300 nan 0.000 0.475 42 Q N 0.743 120.738 119.800 0.326 0.000 2.061 42 Q HA -0.171 4.169 4.340 -0.001 0.000 0.204 42 Q C 2.538 178.598 176.000 0.101 0.000 0.984 42 Q CA 1.667 57.626 55.803 0.260 0.000 0.846 42 Q CB -1.317 27.553 28.738 0.220 0.000 0.902 42 Q HN 0.547 nan 8.270 nan 0.000 0.421 43 A N 0.876 123.730 122.820 0.057 0.000 1.902 43 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 43 A C 2.119 179.687 177.584 -0.027 0.000 1.181 43 A CA 1.775 53.818 52.037 0.010 0.000 0.623 43 A CB -0.588 18.419 19.000 0.012 0.000 0.818 43 A HN 0.442 nan 8.150 nan 0.000 0.443 44 Q N -1.871 117.895 119.800 -0.058 0.000 2.079 44 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 44 Q C 1.884 177.828 176.000 -0.094 0.000 0.974 44 Q CA 1.679 57.420 55.803 -0.104 0.000 0.840 44 Q CB -0.268 28.368 28.738 -0.169 0.000 0.898 44 Q HN 0.605 nan 8.270 nan 0.000 0.430 45 F N 0.788 120.516 119.950 -0.369 0.000 2.134 45 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 45 F C 2.009 177.700 175.800 -0.181 0.000 1.097 45 F CA 1.323 59.106 58.000 -0.362 0.000 1.264 45 F CB -0.909 37.818 39.000 -0.455 0.000 1.001 45 F HN 0.148 nan 8.300 nan 0.000 0.479 46 A N -0.276 122.449 122.820 -0.158 0.000 1.933 46 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 46 A C 1.957 179.458 177.584 -0.138 0.000 1.175 46 A CA 1.914 53.824 52.037 -0.213 0.000 0.628 46 A CB -1.212 17.720 19.000 -0.114 0.000 0.814 46 A HN 0.477 nan 8.150 nan 0.000 0.444 47 D N -0.194 120.156 120.400 -0.083 0.000 2.117 47 D HA -0.126 4.514 4.640 -0.001 0.000 0.197 47 D C 1.831 178.108 176.300 -0.037 0.000 0.987 47 D CA 1.309 55.277 54.000 -0.053 0.000 0.829 47 D CB -0.180 40.594 40.800 -0.043 0.000 0.961 47 D HN 0.426 nan 8.370 nan 0.000 0.460 48 L N -0.134 121.066 121.223 -0.037 0.000 2.056 48 L HA -0.110 4.230 4.340 -0.001 0.000 0.207 48 L C 2.627 179.525 176.870 0.047 0.000 1.078 48 L CA 0.629 55.475 54.840 0.011 0.000 0.749 48 L CB -0.475 41.583 42.059 -0.003 0.000 0.901 48 L HN 0.192 nan 8.230 nan 0.000 0.433 49 L N -0.085 121.097 121.223 -0.068 0.000 2.046 49 L HA -0.245 4.095 4.340 -0.001 0.000 0.208 49 L C 2.740 179.582 176.870 -0.047 0.000 1.077 49 L CA 1.443 56.227 54.840 -0.093 0.000 0.747 49 L CB -0.484 41.399 42.059 -0.293 0.000 0.896 49 L HN 0.291 nan 8.230 nan 0.000 0.432 50 K N 0.142 120.507 120.400 -0.058 0.000 2.005 50 K HA -0.104 4.216 4.320 -0.001 0.000 0.206 50 K C 1.723 178.312 176.600 -0.019 0.000 1.044 50 K CA 1.336 57.599 56.287 -0.040 0.000 0.942 50 K CB 0.059 32.532 32.500 -0.046 0.000 0.727 50 K HN 0.266 nan 8.250 nan 0.000 0.439 51 N N -0.556 118.144 118.700 -0.001 0.000 2.463 51 N HA -0.092 4.648 4.740 -0.001 0.000 0.181 51 N C 1.127 176.659 175.510 0.037 0.000 1.078 51 N CA 0.680 53.735 53.050 0.008 0.000 0.902 51 N CB 0.257 38.749 38.487 0.008 0.000 0.970 51 N HN 0.320 nan 8.380 nan 0.000 0.451 52 Y N 0.462 120.714 120.300 -0.080 0.000 2.594 52 Y HA 0.404 4.953 4.550 -0.000 0.000 0.283 52 Y C 2.107 177.936 175.900 -0.120 0.000 1.140 52 Y CA 0.528 58.561 58.100 -0.112 0.000 1.261 52 Y CB -0.219 38.191 38.460 -0.084 0.000 1.358 52 Y HN -0.063 nan 8.280 nan 0.000 0.513 53 A N -0.230 122.592 122.820 0.003 0.000 2.021 53 A HA 0.355 4.675 4.320 -0.001 0.000 0.216 53 A C 1.737 179.302 177.584 -0.032 0.000 1.163 53 A CA 1.112 53.143 52.037 -0.010 0.000 0.676 53 A CB -1.038 18.037 19.000 0.125 0.000 0.818 53 A HN 1.078 nan 8.150 nan 0.000 0.453 54 G N -0.930 107.845 108.800 -0.042 0.000 2.131 54 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.201 54 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.201 54 G C 0.093 174.983 174.900 -0.018 0.000 1.000 54 G CA -0.042 45.037 45.100 -0.035 0.000 0.680 54 G HN 0.534 nan 8.290 nan 0.000 0.514 55 R N 0.760 121.248 120.500 -0.021 0.000 2.531 55 R HA 0.454 4.793 4.340 -0.001 0.000 0.273 55 R C -2.039 174.246 176.300 -0.027 0.000 1.070 55 R CA -1.196 54.890 56.100 -0.024 0.000 1.112 55 R CB 0.846 31.118 30.300 -0.047 0.000 1.049 55 R HN 0.229 nan 8.270 nan 0.000 0.508 56 P HA 0.048 nan 4.420 nan 0.000 0.277 56 P C -0.462 176.841 177.300 0.005 0.000 1.240 56 P CA -0.337 62.758 63.100 -0.008 0.000 0.798 56 P CB 0.898 32.595 31.700 -0.006 0.000 0.979 57 T N -1.403 113.161 114.554 0.017 0.000 2.913 57 T HA 0.590 4.939 4.350 -0.001 0.000 0.287 57 T C 0.505 175.224 174.700 0.033 0.000 1.008 57 T CA -0.764 61.352 62.100 0.026 0.000 1.067 57 T CB 0.658 69.549 68.868 0.038 0.000 0.996 57 T HN 0.539 nan 8.240 nan 0.000 0.513 58 A N 1.512 124.354 122.820 0.036 0.000 2.386 58 A HA 0.563 4.882 4.320 -0.001 0.000 0.246 58 A C -0.193 177.430 177.584 0.066 0.000 1.089 58 A CA -0.658 51.406 52.037 0.046 0.000 0.790 58 A CB -0.108 18.918 19.000 0.043 0.000 1.042 58 A HN 0.919 nan 8.150 nan 0.000 0.497 59 L N 1.111 122.386 121.223 0.088 0.000 2.345 59 L HA 0.460 4.799 4.340 -0.001 0.000 0.274 59 L C -0.275 176.724 176.870 0.215 0.000 0.999 59 L CA 0.272 55.195 54.840 0.137 0.000 0.849 59 L CB 1.456 43.569 42.059 0.089 0.000 1.220 59 L HN 0.623 nan 8.230 nan 0.000 0.422 60 T N 4.074 118.738 114.554 0.183 0.000 2.767 60 T HA 0.293 4.642 4.350 -0.001 0.000 0.288 60 T C -0.158 174.560 174.700 0.029 0.000 0.963 60 T CA -0.410 61.759 62.100 0.115 0.000 1.019 60 T CB 0.949 69.844 68.868 0.046 0.000 0.923 60 T HN 0.450 nan 8.240 nan 0.000 0.468 61 K N 1.729 122.043 120.400 -0.143 0.000 2.249 61 K HA 0.320 4.639 4.320 -0.001 0.000 0.280 61 K C -0.772 175.659 176.600 -0.281 0.000 1.033 61 K CA -0.590 55.359 56.287 -0.562 0.000 0.946 61 K CB 0.390 32.510 32.500 -0.633 0.000 1.005 61 K HN 0.620 nan 8.250 nan 0.000 0.469 62 C N 5.185 124.323 119.300 -0.271 0.000 2.503 62 C HA 0.204 4.664 4.460 -0.001 0.000 0.356 62 C C 1.276 176.184 174.990 -0.136 0.000 1.168 62 C CA -0.656 58.274 59.018 -0.147 0.000 1.655 62 C CB -0.778 26.902 27.740 -0.100 0.000 1.660 62 C HN 0.975 nan 8.230 nan 0.000 0.484 63 Q N 1.086 120.809 119.800 -0.129 0.000 2.096 63 Q HA -0.183 4.157 4.340 -0.001 0.000 0.204 63 Q C 1.766 177.716 176.000 -0.084 0.000 0.982 63 Q CA 1.562 57.303 55.803 -0.103 0.000 0.850 63 Q CB 0.057 28.746 28.738 -0.081 0.000 0.901 63 Q HN 0.679 nan 8.270 nan 0.000 0.422 64 N N 0.659 119.320 118.700 -0.065 0.000 2.104 64 N HA -0.137 4.602 4.740 -0.001 0.000 0.190 64 N C 1.735 177.161 175.510 -0.140 0.000 1.024 64 N CA 1.121 54.132 53.050 -0.065 0.000 0.853 64 N CB -0.208 38.282 38.487 0.006 0.000 1.008 64 N HN 0.281 nan 8.380 nan 0.000 0.424 65 I N 0.724 121.221 120.570 -0.122 0.000 2.315 65 I HA -0.191 3.978 4.170 -0.001 0.000 0.248 65 I C 1.876 177.907 176.117 -0.144 0.000 1.117 65 I CA 1.336 62.541 61.300 -0.158 0.000 1.404 65 I CB -0.306 37.643 38.000 -0.085 0.000 1.071 65 I HN 0.260 nan 8.210 nan 0.000 0.419 66 T N -1.365 113.121 114.554 -0.113 0.000 3.107 66 T HA 0.364 4.714 4.350 -0.001 0.000 0.249 66 T C 0.901 175.549 174.700 -0.086 0.000 1.096 66 T CA -0.029 62.014 62.100 -0.094 0.000 1.012 66 T CB -0.263 68.555 68.868 -0.083 0.000 0.977 66 T HN 0.194 nan 8.240 nan 0.000 0.527 67 A N 0.793 123.557 122.820 -0.094 0.000 2.603 67 A HA 0.446 4.766 4.320 -0.001 0.000 0.235 67 A C 1.790 179.334 177.584 -0.067 0.000 1.035 67 A CA 0.517 52.509 52.037 -0.075 0.000 0.755 67 A CB -1.188 17.765 19.000 -0.079 0.000 0.954 67 A HN 1.591 nan 8.150 nan 0.000 0.511 68 G N 1.334 110.104 108.800 -0.050 0.000 2.179 68 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.260 68 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.260 68 G C 0.611 175.488 174.900 -0.039 0.000 0.977 68 G CA 1.298 46.373 45.100 -0.042 0.000 0.641 68 G HN 2.403 nan 8.290 nan 0.000 0.533 69 T N -3.464 111.064 114.554 -0.044 0.000 2.883 69 T HA 0.728 5.078 4.350 -0.001 0.000 0.284 69 T C 0.701 175.381 174.700 -0.034 0.000 1.041 69 T CA -0.491 61.585 62.100 -0.039 0.000 1.007 69 T CB 1.647 70.487 68.868 -0.046 0.000 1.220 69 T HN 0.120 nan 8.240 nan 0.000 0.552 70 R N -0.031 120.452 120.500 -0.029 0.000 2.515 70 R HA 0.257 4.597 4.340 -0.001 0.000 0.294 70 R C -0.156 176.131 176.300 -0.022 0.000 1.021 70 R CA -0.245 55.842 56.100 -0.022 0.000 1.081 70 R CB 0.288 30.578 30.300 -0.017 0.000 1.263 70 R HN 0.551 nan 8.270 nan 0.000 0.557 71 T N 0.882 115.418 114.554 -0.030 0.000 2.837 71 T HA 0.235 4.585 4.350 -0.001 0.000 0.285 71 T C 0.039 174.721 174.700 -0.031 0.000 0.984 71 T CA 0.160 62.243 62.100 -0.028 0.000 1.049 71 T CB 1.962 70.808 68.868 -0.038 0.000 0.947 71 T HN -0.102 nan 8.240 nan 0.000 0.472 72 T N 3.830 118.377 114.554 -0.012 0.000 2.786 72 T HA 0.541 4.891 4.350 -0.001 0.000 0.283 72 T C -0.966 173.730 174.700 -0.006 0.000 0.992 72 T CA -0.545 61.542 62.100 -0.021 0.000 0.954 72 T CB 0.816 69.706 68.868 0.037 0.000 0.934 72 T HN 0.307 nan 8.240 nan 0.000 0.440 73 L N 4.478 125.646 121.223 -0.091 0.000 2.341 73 L HA 0.695 5.034 4.340 -0.001 0.000 0.278 73 L C -1.795 174.979 176.870 -0.161 0.000 1.005 73 L CA -0.624 54.184 54.840 -0.054 0.000 0.818 73 L CB 0.913 42.940 42.059 -0.054 0.000 1.259 73 L HN 0.577 nan 8.230 nan 0.000 0.418 74 Y N 4.503 124.802 120.300 -0.003 0.000 2.485 74 Y HA 0.676 5.225 4.550 -0.001 0.000 0.345 74 Y C -0.688 175.219 175.900 0.011 0.000 0.998 74 Y CA -0.663 57.441 58.100 0.006 0.000 1.059 74 Y CB 2.093 40.560 38.460 0.012 0.000 1.234 74 Y HN 0.392 nan 8.280 nan 0.000 0.461 75 L N 3.177 124.502 121.223 0.170 0.000 2.325 75 L HA 0.455 4.794 4.340 -0.001 0.000 0.281 75 L C -0.652 176.287 176.870 0.114 0.000 1.004 75 L CA -1.226 53.679 54.840 0.108 0.000 0.823 75 L CB 1.656 43.749 42.059 0.058 0.000 1.236 75 L HN 0.383 nan 8.230 nan 0.000 0.415 76 K N 3.805 124.264 120.400 0.098 0.000 2.338 76 K HA 0.146 4.466 4.320 -0.001 0.000 0.290 76 K C 0.029 176.672 176.600 0.070 0.000 1.069 76 K CA -0.131 56.208 56.287 0.088 0.000 0.941 76 K CB 0.412 32.964 32.500 0.087 0.000 1.023 76 K HN 0.270 nan 8.250 nan 0.000 0.477 77 R N 4.411 124.951 120.500 0.066 0.000 4.154 77 R HA 0.025 4.365 4.340 -0.001 0.000 0.186 77 R C -0.120 176.212 176.300 0.054 0.000 1.750 77 R CA -0.047 56.085 56.100 0.053 0.000 1.431 77 R CB -0.097 30.230 30.300 0.045 0.000 1.383 77 R HN 0.636 nan 8.270 nan 0.000 0.788 78 E N 1.013 121.252 120.200 0.064 0.000 2.418 78 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 78 E C 1.048 177.691 176.600 0.072 0.000 1.026 78 E CA 0.627 57.076 56.400 0.081 0.000 0.862 78 E CB 0.193 29.962 29.700 0.115 0.000 0.799 78 E HN 0.524 nan 8.360 nan 0.000 0.518 79 D N 0.201 120.635 120.400 0.057 0.000 2.310 79 D HA -0.156 4.484 4.640 -0.001 0.000 0.212 79 D C 1.618 177.936 176.300 0.030 0.000 0.965 79 D CA 0.447 54.474 54.000 0.044 0.000 0.879 79 D CB -0.205 40.616 40.800 0.035 0.000 0.921 79 D HN 0.256 nan 8.370 nan 0.000 0.510 80 L N -0.228 121.013 121.223 0.031 0.000 2.592 80 L HA 0.179 4.518 4.340 -0.001 0.000 0.227 80 L C 0.819 177.704 176.870 0.025 0.000 1.127 80 L CA -0.518 54.336 54.840 0.023 0.000 0.884 80 L CB 0.026 42.098 42.059 0.021 0.000 1.065 80 L HN 0.003 nan 8.230 nan 0.000 0.457 81 L N 0.130 121.373 121.223 0.033 0.000 2.461 81 L HA 0.071 4.411 4.340 -0.001 0.000 0.272 81 L C 0.561 177.453 176.870 0.036 0.000 1.197 81 L CA 0.015 54.879 54.840 0.039 0.000 0.836 81 L CB 0.235 42.324 42.059 0.049 0.000 1.105 81 L HN 0.057 nan 8.230 nan 0.000 0.477 82 H N 3.205 122.231 119.070 -0.072 0.000 3.070 82 H HA 0.375 4.930 4.556 -0.001 0.000 0.313 82 H C 1.016 176.304 175.328 -0.067 0.000 0.997 82 H CA 0.784 56.760 56.048 -0.119 0.000 1.438 82 H CB 0.318 29.924 29.762 -0.260 0.000 1.455 82 H HN 0.760 nan 8.280 nan 0.000 0.575 83 G N 2.494 111.003 108.800 -0.486 0.000 2.232 83 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.226 83 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.226 83 G C 1.241 176.046 174.900 -0.160 0.000 0.996 83 G CA 0.574 45.444 45.100 -0.384 0.000 0.626 83 G HN 1.820 nan 8.290 nan 0.000 0.509 84 G N -0.867 107.879 108.800 -0.089 0.000 2.176 84 G HA2 0.349 4.309 3.960 -0.001 0.000 0.253 84 G HA3 0.349 4.309 3.960 -0.001 0.000 0.253 84 G C 0.612 175.514 174.900 0.004 0.000 0.979 84 G CA 1.204 46.287 45.100 -0.028 0.000 0.641 84 G HN 2.537 nan 8.290 nan 0.000 0.530 85 A N -0.919 121.897 122.820 -0.006 0.000 2.609 85 A HA 0.722 5.042 4.320 -0.001 0.000 0.291 85 A C 0.834 178.426 177.584 0.014 0.000 1.096 85 A CA 0.581 52.640 52.037 0.037 0.000 0.684 85 A CB 0.214 19.221 19.000 0.013 0.000 1.282 85 A HN 1.149 nan 8.150 nan 0.000 0.412 86 H N 0.602 119.688 119.070 0.026 0.000 2.489 86 H HA -0.068 4.488 4.556 -0.001 0.000 0.295 86 H C 0.973 176.335 175.328 0.057 0.000 1.082 86 H CA 1.754 57.827 56.048 0.041 0.000 1.295 86 H CB -0.159 29.626 29.762 0.037 0.000 1.380 86 H HN 0.718 nan 8.280 nan 0.000 0.548 87 K N 0.360 120.308 120.400 -0.754 0.000 2.160 87 K HA -0.123 4.196 4.320 -0.001 0.000 0.206 87 K C 2.140 178.672 176.600 -0.114 0.000 1.047 87 K CA 1.875 57.891 56.287 -0.452 0.000 0.930 87 K CB -0.065 32.257 32.500 -0.296 0.000 0.720 87 K HN 0.324 nan 8.250 nan 0.000 0.450 88 T N 1.482 116.000 114.554 -0.060 0.000 2.699 88 T HA -0.146 4.203 4.350 -0.001 0.000 0.268 88 T C 1.490 176.255 174.700 0.109 0.000 1.036 88 T CA 1.373 63.496 62.100 0.038 0.000 1.147 88 T CB -0.291 68.608 68.868 0.051 0.000 0.862 88 T HN 0.262 nan 8.240 nan 0.000 0.446 89 N N 1.769 120.539 118.700 0.118 0.000 2.021 89 N HA -0.187 4.552 4.740 -0.001 0.000 0.198 89 N C 2.090 177.775 175.510 0.292 0.000 1.041 89 N CA 2.025 55.190 53.050 0.191 0.000 0.862 89 N CB -0.569 38.032 38.487 0.189 0.000 1.048 89 N HN 0.669 nan 8.380 nan 0.000 0.427 90 Q N 0.928 120.883 119.800 0.257 0.000 2.245 90 Q HA 0.001 4.341 4.340 -0.001 0.000 0.201 90 Q C 1.883 178.001 176.000 0.197 0.000 0.955 90 Q CA 1.111 57.096 55.803 0.303 0.000 0.870 90 Q CB -0.464 28.465 28.738 0.319 0.000 0.945 90 Q HN 0.314 nan 8.270 nan 0.000 0.461 91 V N -1.416 118.581 119.914 0.138 0.000 2.515 91 V HA -0.115 4.004 4.120 -0.001 0.000 0.250 91 V C 2.143 178.263 176.094 0.043 0.000 1.058 91 V CA 1.231 63.590 62.300 0.099 0.000 1.064 91 V CB -0.780 31.081 31.823 0.063 0.000 0.675 91 V HN 0.352 nan 8.190 nan 0.000 0.461 92 L N 1.290 122.546 121.223 0.054 0.000 2.056 92 L HA 0.053 4.393 4.340 -0.001 0.000 0.207 92 L C 2.875 179.611 176.870 -0.222 0.000 1.078 92 L CA 1.721 56.564 54.840 0.004 0.000 0.749 92 L CB -1.195 40.956 42.059 0.153 0.000 0.901 92 L HN 0.477 nan 8.230 nan 0.000 0.433 93 G N -0.986 107.530 108.800 -0.474 0.000 2.421 93 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.216 93 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.216 93 G C 1.497 176.057 174.900 -0.566 0.000 1.171 93 G CA 0.350 44.580 45.100 -1.450 0.000 0.775 93 G HN 0.363 nan 8.290 nan 0.000 0.543 94 Q N 0.055 119.823 119.800 -0.053 0.000 2.167 94 Q HA 0.009 4.348 4.340 -0.001 0.000 0.202 94 Q C 3.011 178.999 176.000 -0.021 0.000 0.970 94 Q CA 1.015 56.897 55.803 0.131 0.000 0.855 94 Q CB -0.213 28.693 28.738 0.280 0.000 0.911 94 Q HN 0.494 nan 8.270 nan 0.000 0.438 95 A N 0.862 123.661 122.820 -0.035 0.000 1.933 95 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 95 A C 2.028 179.571 177.584 -0.069 0.000 1.175 95 A CA 0.975 52.990 52.037 -0.037 0.000 0.628 95 A CB -0.566 18.404 19.000 -0.049 0.000 0.814 95 A HN 0.281 nan 8.150 nan 0.000 0.444 96 L N -0.765 120.380 121.223 -0.129 0.000 2.141 96 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 96 L C 2.519 179.467 176.870 0.129 0.000 1.094 96 L CA 0.744 55.521 54.840 -0.105 0.000 0.763 96 L CB -0.430 41.376 42.059 -0.422 0.000 0.908 96 L HN 0.380 nan 8.230 nan 0.000 0.437 97 L N -0.509 120.806 121.223 0.153 0.000 2.056 97 L HA -0.184 4.156 4.340 -0.001 0.000 0.207 97 L C 2.881 179.735 176.870 -0.027 0.000 1.078 97 L CA 1.100 56.011 54.840 0.118 0.000 0.749 97 L CB -0.591 41.501 42.059 0.055 0.000 0.901 97 L HN 0.246 nan 8.230 nan 0.000 0.433 98 A N 0.254 122.997 122.820 -0.129 0.000 1.908 98 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 98 A C 2.277 179.874 177.584 0.022 0.000 1.181 98 A CA 1.852 53.845 52.037 -0.074 0.000 0.627 98 A CB -0.358 18.635 19.000 -0.011 0.000 0.818 98 A HN 0.339 nan 8.150 nan 0.000 0.445 99 K N -0.965 119.448 120.400 0.022 0.000 2.148 99 K HA -0.102 4.218 4.320 -0.001 0.000 0.204 99 K C 2.325 178.954 176.600 0.048 0.000 1.050 99 K CA 1.204 57.510 56.287 0.031 0.000 0.942 99 K CB -0.153 32.353 32.500 0.009 0.000 0.724 99 K HN 0.468 nan 8.250 nan 0.000 0.446 100 R N 1.042 121.586 120.500 0.073 0.000 2.096 100 R HA -0.042 4.297 4.340 -0.001 0.000 0.235 100 R C 1.802 178.131 176.300 0.048 0.000 1.127 100 R CA 1.319 57.466 56.100 0.079 0.000 0.968 100 R CB -0.021 30.342 30.300 0.106 0.000 0.861 100 R HN 0.155 nan 8.270 nan 0.000 0.440 101 M N -0.434 119.194 119.600 0.046 0.000 2.659 101 M HA 0.118 4.597 4.480 -0.001 0.000 0.243 101 M C 0.820 177.155 176.300 0.058 0.000 1.111 101 M CA 0.867 56.199 55.300 0.054 0.000 1.070 101 M CB 0.780 33.427 32.600 0.078 0.000 1.525 101 M HN 0.513 nan 8.290 nan 0.000 0.517 102 G N 1.626 110.456 108.800 0.050 0.000 2.143 102 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.248 102 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.248 102 G C -0.124 174.808 174.900 0.055 0.000 0.991 102 G CA 0.024 45.150 45.100 0.044 0.000 0.689 102 G HN 0.458 nan 8.290 nan 0.000 0.522 103 K N 0.054 120.498 120.400 0.073 0.000 2.098 103 K HA 0.605 4.925 4.320 -0.001 0.000 0.261 103 K C 1.086 177.732 176.600 0.075 0.000 0.987 103 K CA 0.031 56.375 56.287 0.094 0.000 0.916 103 K CB 1.411 34.004 32.500 0.154 0.000 1.039 103 K HN 0.397 nan 8.250 nan 0.000 0.455 104 S N 0.107 115.852 115.700 0.074 0.000 2.780 104 S HA 0.153 4.622 4.470 -0.001 0.000 0.248 104 S C -0.230 174.407 174.600 0.061 0.000 1.036 104 S CA -0.565 57.667 58.200 0.054 0.000 1.061 104 S CB 0.183 63.405 63.200 0.037 0.000 1.037 104 S HN 0.596 nan 8.310 nan 0.000 0.584 105 E N 1.002 121.258 120.200 0.093 0.000 2.266 105 E HA 0.577 4.927 4.350 -0.001 0.000 0.268 105 E C -1.342 175.334 176.600 0.128 0.000 0.879 105 E CA -0.872 55.586 56.400 0.097 0.000 0.762 105 E CB 1.687 31.450 29.700 0.105 0.000 1.199 105 E HN 0.155 nan 8.360 nan 0.000 0.422 106 I N 3.103 123.728 120.570 0.091 0.000 2.509 106 I HA 0.448 4.618 4.170 -0.001 0.000 0.293 106 I C -0.394 175.755 176.117 0.053 0.000 1.020 106 I CA -0.604 60.743 61.300 0.079 0.000 1.088 106 I CB 1.393 39.418 38.000 0.042 0.000 1.267 106 I HN 0.514 nan 8.210 nan 0.000 0.430 107 I N 4.634 125.229 120.570 0.041 0.000 2.474 107 I HA 0.777 4.947 4.170 -0.001 0.000 0.294 107 I C -0.014 176.144 176.117 0.069 0.000 1.005 107 I CA -0.408 60.957 61.300 0.108 0.000 1.113 107 I CB 2.104 40.224 38.000 0.200 0.000 1.289 107 I HN 0.707 nan 8.210 nan 0.000 0.436 108 A N 5.242 128.133 122.820 0.119 0.000 2.602 108 A HA 0.868 5.188 4.320 -0.001 0.000 0.290 108 A C -1.528 176.178 177.584 0.204 0.000 1.114 108 A CA -0.490 51.595 52.037 0.080 0.000 0.683 108 A CB 2.229 21.164 19.000 -0.109 0.000 1.281 108 A HN 0.664 nan 8.150 nan 0.000 0.416 109 E N 0.095 120.417 120.200 0.202 0.000 2.366 109 E HA 0.705 5.055 4.350 -0.001 0.000 0.278 109 E C -2.101 174.584 176.600 0.141 0.000 0.923 109 E CA -0.679 55.838 56.400 0.196 0.000 0.761 109 E CB 1.635 31.465 29.700 0.217 0.000 1.231 109 E HN 1.528 nan 8.360 nan 0.000 0.443 110 V N 1.051 121.023 119.914 0.095 0.000 3.242 110 V HA 0.720 4.840 4.120 -0.001 0.000 0.298 110 V C -0.349 175.772 176.094 0.045 0.000 1.352 110 V CA 0.240 62.581 62.300 0.068 0.000 1.052 110 V CB 1.926 33.780 31.823 0.052 0.000 1.101 110 V HN 0.926 nan 8.190 nan 0.000 0.446 111 G N 1.456 110.276 108.800 0.033 0.000 2.474 111 G HA2 0.532 4.492 3.960 -0.001 0.000 0.205 111 G HA3 0.532 4.492 3.960 -0.001 0.000 0.205 111 G C 0.861 175.774 174.900 0.022 0.000 1.934 111 G CA 0.673 45.788 45.100 0.026 0.000 0.713 111 G HN 1.416 nan 8.290 nan 0.000 0.773 112 A N 0.217 123.049 122.820 0.019 0.000 2.348 112 A HA 0.589 4.908 4.320 -0.001 0.000 0.224 112 A C 1.433 179.025 177.584 0.014 0.000 1.227 112 A CA 0.928 52.975 52.037 0.016 0.000 0.885 112 A CB -0.401 18.608 19.000 0.014 0.000 0.933 112 A HN 0.784 nan 8.150 nan 0.000 0.506 113 G N -1.543 107.266 108.800 0.015 0.000 2.653 113 G HA2 0.333 4.293 3.960 -0.001 0.000 0.265 113 G HA3 0.333 4.293 3.960 -0.001 0.000 0.265 113 G C 0.582 175.493 174.900 0.018 0.000 1.237 113 G CA 0.293 45.403 45.100 0.016 0.000 0.946 113 G HN 0.619 nan 8.290 nan 0.000 0.522 114 N N -1.702 117.009 118.700 0.018 0.000 2.203 114 N HA 0.079 4.818 4.740 -0.001 0.000 0.207 114 N C 1.550 177.064 175.510 0.006 0.000 1.130 114 N CA 0.723 53.773 53.050 0.002 0.000 0.861 114 N CB -0.276 38.205 38.487 -0.010 0.000 1.005 114 N HN 0.769 nan 8.380 nan 0.000 0.507 115 H N 0.121 119.147 119.070 -0.073 0.000 2.423 115 H HA 0.097 4.652 4.556 -0.001 0.000 0.297 115 H C 2.324 177.607 175.328 -0.076 0.000 1.075 115 H CA 2.142 58.136 56.048 -0.090 0.000 1.342 115 H CB -0.385 29.312 29.762 -0.107 0.000 1.395 115 H HN 0.348 nan 8.280 nan 0.000 0.530 116 G N -0.187 108.515 108.800 -0.164 0.000 2.421 116 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 116 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 116 G C 1.828 176.623 174.900 -0.176 0.000 1.171 116 G CA 1.056 46.037 45.100 -0.197 0.000 0.775 116 G HN 0.376 nan 8.290 nan 0.000 0.543 117 V N 1.558 121.401 119.914 -0.117 0.000 2.343 117 V HA -0.123 3.997 4.120 -0.001 0.000 0.247 117 V C 3.316 179.342 176.094 -0.114 0.000 1.051 117 V CA 2.001 64.241 62.300 -0.099 0.000 1.036 117 V CB -0.807 30.972 31.823 -0.074 0.000 0.654 117 V HN 0.478 nan 8.190 nan 0.000 0.451 118 A N -0.364 122.379 122.820 -0.129 0.000 1.877 118 A HA -0.202 4.118 4.320 -0.001 0.000 0.216 118 A C 2.491 179.998 177.584 -0.128 0.000 1.186 118 A CA 2.256 54.227 52.037 -0.108 0.000 0.620 118 A CB -0.729 18.227 19.000 -0.074 0.000 0.822 118 A HN 0.505 nan 8.150 nan 0.000 0.443 119 S N -0.119 115.427 115.700 -0.257 0.000 2.382 119 S HA -0.030 4.440 4.470 -0.001 0.000 0.228 119 S C 2.275 176.794 174.600 -0.134 0.000 1.027 119 S CA 1.164 59.222 58.200 -0.238 0.000 0.991 119 S CB -0.434 62.523 63.200 -0.405 0.000 0.823 119 S HN 0.789 nan 8.310 nan 0.000 0.469 120 A N 1.917 124.661 122.820 -0.128 0.000 1.898 120 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 120 A C 2.177 179.733 177.584 -0.046 0.000 1.181 120 A CA 1.574 53.560 52.037 -0.084 0.000 0.620 120 A CB -0.724 18.224 19.000 -0.087 0.000 0.819 120 A HN 0.525 nan 8.150 nan 0.000 0.442 121 L N -1.674 119.534 121.223 -0.026 0.000 2.093 121 L HA 0.151 4.490 4.340 -0.001 0.000 0.208 121 L C 2.365 179.266 176.870 0.052 0.000 1.085 121 L CA 2.112 56.980 54.840 0.046 0.000 0.755 121 L CB -1.340 40.772 42.059 0.087 0.000 0.904 121 L HN 0.173 nan 8.230 nan 0.000 0.435 122 A N -0.149 122.680 122.820 0.016 0.000 1.930 122 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 122 A C 2.414 179.964 177.584 -0.056 0.000 1.175 122 A CA 1.808 53.831 52.037 -0.023 0.000 0.627 122 A CB -0.967 18.025 19.000 -0.013 0.000 0.815 122 A HN 0.551 nan 8.150 nan 0.000 0.443 123 S N -0.102 115.574 115.700 -0.041 0.000 2.383 123 S HA 0.005 4.475 4.470 -0.001 0.000 0.227 123 S C 2.263 176.838 174.600 -0.042 0.000 1.026 123 S CA 1.062 59.239 58.200 -0.038 0.000 0.981 123 S CB -0.369 62.811 63.200 -0.033 0.000 0.818 123 S HN 0.775 nan 8.310 nan 0.000 0.472 124 A N 1.381 124.179 122.820 -0.036 0.000 1.898 124 A HA 0.004 4.323 4.320 -0.001 0.000 0.216 124 A C 2.108 179.662 177.584 -0.050 0.000 1.181 124 A CA 1.222 53.240 52.037 -0.031 0.000 0.620 124 A CB -0.690 18.305 19.000 -0.010 0.000 0.819 124 A HN 0.419 nan 8.150 nan 0.000 0.442 125 L N -0.399 120.772 121.223 -0.085 0.000 2.046 125 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 125 L C 1.710 178.486 176.870 -0.157 0.000 1.077 125 L CA 1.771 56.506 54.840 -0.175 0.000 0.747 125 L CB -0.318 41.484 42.059 -0.428 0.000 0.896 125 L HN 0.358 nan 8.230 nan 0.000 0.432 126 L N -0.223 120.920 121.223 -0.132 0.000 2.629 126 L HA 0.325 4.665 4.340 -0.001 0.000 0.230 126 L C 1.181 178.013 176.870 -0.062 0.000 1.151 126 L CA 0.309 55.087 54.840 -0.103 0.000 0.924 126 L CB -0.732 41.265 42.059 -0.104 0.000 1.137 126 L HN 0.481 nan 8.230 nan 0.000 0.457 127 G N 1.144 109.913 108.800 -0.052 0.000 2.273 127 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.280 127 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.280 127 G C -0.094 174.795 174.900 -0.019 0.000 1.047 127 G CA 0.024 45.105 45.100 -0.032 0.000 0.869 127 G HN 0.279 nan 8.290 nan 0.000 0.502 128 L N -0.554 120.659 121.223 -0.018 0.000 2.317 128 L HA 0.748 5.088 4.340 -0.001 0.000 0.281 128 L C 0.884 177.753 176.870 -0.001 0.000 1.024 128 L CA -0.587 54.253 54.840 -0.000 0.000 0.810 128 L CB 1.476 43.539 42.059 0.007 0.000 1.240 128 L HN 0.234 nan 8.230 nan 0.000 0.427 129 K N 1.624 122.030 120.400 0.011 0.000 2.338 129 K HA 0.324 4.644 4.320 -0.001 0.000 0.290 129 K C -0.560 176.044 176.600 0.006 0.000 1.069 129 K CA -0.285 56.005 56.287 0.005 0.000 0.941 129 K CB 0.670 33.178 32.500 0.014 0.000 1.023 129 K HN 0.713 nan 8.250 nan 0.000 0.477 130 C N 4.719 124.011 119.300 -0.015 0.000 2.329 130 C HA 0.803 5.263 4.460 -0.001 0.000 0.329 130 C C -0.112 174.848 174.990 -0.049 0.000 1.275 130 C CA -0.765 58.237 59.018 -0.026 0.000 1.726 130 C CB -0.160 27.553 27.740 -0.044 0.000 2.291 130 C HN 1.014 nan 8.230 nan 0.000 0.514 131 R N 4.701 125.168 120.500 -0.055 0.000 2.513 131 R HA 0.803 5.143 4.340 -0.001 0.000 0.301 131 R C -1.840 174.371 176.300 -0.149 0.000 0.968 131 R CA -0.667 55.356 56.100 -0.127 0.000 0.872 131 R CB 0.881 31.092 30.300 -0.148 0.000 1.177 131 R HN 0.480 nan 8.270 nan 0.000 0.444 132 I N 3.299 123.755 120.570 -0.190 0.000 2.389 132 I HA 0.297 4.466 4.170 -0.001 0.000 0.288 132 I C -0.804 175.210 176.117 -0.172 0.000 0.999 132 I CA -0.794 60.434 61.300 -0.120 0.000 1.129 132 I CB 1.133 39.083 38.000 -0.084 0.000 1.288 132 I HN 0.505 nan 8.210 nan 0.000 0.444 133 Y N 6.816 127.126 120.300 0.016 0.000 2.310 133 Y HA 0.727 5.276 4.550 -0.001 0.000 0.326 133 Y C 0.408 176.311 175.900 0.004 0.000 1.151 133 Y CA -0.512 57.596 58.100 0.013 0.000 1.195 133 Y CB 1.302 39.779 38.460 0.029 0.000 1.210 133 Y HN 0.496 nan 8.280 nan 0.000 0.483 134 M N 0.902 120.581 119.600 0.132 0.000 2.365 134 M HA 0.598 5.078 4.480 -0.001 0.000 0.288 134 M C -0.484 175.830 176.300 0.023 0.000 1.152 134 M CA -0.992 54.348 55.300 0.067 0.000 0.948 134 M CB 1.518 34.137 32.600 0.032 0.000 1.729 134 M HN 0.691 nan 8.290 nan 0.000 0.487 135 G N 1.515 110.323 108.800 0.013 0.000 2.321 135 G HA2 0.351 4.311 3.960 -0.001 0.000 0.237 135 G HA3 0.351 4.311 3.960 -0.001 0.000 0.237 135 G C 0.877 175.742 174.900 -0.059 0.000 1.282 135 G CA 0.132 45.219 45.100 -0.023 0.000 0.886 135 G HN 1.136 nan 8.290 nan 0.000 0.528 136 A N 2.724 125.460 122.820 -0.141 0.000 1.927 136 A HA -0.077 4.243 4.320 -0.001 0.000 0.220 136 A C 2.676 180.244 177.584 -0.026 0.000 1.185 136 A CA 2.961 54.907 52.037 -0.152 0.000 0.639 136 A CB -0.875 17.987 19.000 -0.230 0.000 0.820 136 A HN 1.183 nan 8.150 nan 0.000 0.451 137 K N -0.540 119.858 120.400 -0.003 0.000 2.097 137 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 137 K C 1.655 178.264 176.600 0.014 0.000 1.049 137 K CA 1.903 58.201 56.287 0.018 0.000 0.933 137 K CB -0.886 31.627 32.500 0.022 0.000 0.717 137 K HN 0.582 nan 8.250 nan 0.000 0.442 138 D N 0.104 120.508 120.400 0.008 0.000 2.149 138 D HA -0.050 4.589 4.640 -0.001 0.000 0.201 138 D C 1.971 178.278 176.300 0.012 0.000 0.972 138 D CA 1.161 55.168 54.000 0.012 0.000 0.835 138 D CB -0.062 40.746 40.800 0.013 0.000 0.966 138 D HN 0.186 nan 8.370 nan 0.000 0.476 139 V N 1.536 121.453 119.914 0.004 0.000 2.287 139 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 139 V C 2.761 178.865 176.094 0.018 0.000 1.053 139 V CA 2.594 64.899 62.300 0.009 0.000 1.027 139 V CB -1.056 30.766 31.823 -0.001 0.000 0.646 139 V HN 0.360 nan 8.190 nan 0.000 0.447 140 E N 0.021 120.233 120.200 0.020 0.000 2.265 140 E HA -0.217 4.133 4.350 -0.001 0.000 0.196 140 E C 2.159 178.771 176.600 0.020 0.000 0.996 140 E CA 1.786 58.200 56.400 0.023 0.000 0.832 140 E CB -0.717 29.000 29.700 0.028 0.000 0.756 140 E HN 0.743 nan 8.360 nan 0.000 0.491 141 R N -0.193 120.319 120.500 0.020 0.000 2.365 141 R HA 0.208 4.547 4.340 -0.001 0.000 0.223 141 R C 1.539 177.851 176.300 0.021 0.000 0.899 141 R CA 0.548 56.660 56.100 0.020 0.000 1.059 141 R CB 0.039 30.351 30.300 0.021 0.000 1.086 141 R HN 0.328 nan 8.270 nan 0.000 0.522 142 Q N -0.040 119.773 119.800 0.022 0.000 2.263 142 Q HA 0.301 4.641 4.340 -0.001 0.000 0.337 142 Q C 0.534 176.554 176.000 0.034 0.000 0.906 142 Q CA -0.081 55.737 55.803 0.026 0.000 1.124 142 Q CB 0.793 29.545 28.738 0.024 0.000 1.255 142 Q HN 0.426 nan 8.270 nan 0.000 0.435 143 S N 1.577 117.295 115.700 0.030 0.000 2.380 143 S HA -0.142 4.328 4.470 -0.001 0.000 0.229 143 S C -0.731 173.910 174.600 0.069 0.000 1.043 143 S CA 1.487 59.707 58.200 0.034 0.000 1.038 143 S CB -0.770 62.431 63.200 0.003 0.000 0.872 143 S HN 0.367 nan 8.310 nan 0.000 0.456 144 P HA -0.034 nan 4.420 nan 0.000 0.213 144 P C 1.131 178.502 177.300 0.119 0.000 1.170 144 P CA 0.983 64.141 63.100 0.097 0.000 0.898 144 P CB -0.096 31.640 31.700 0.061 0.000 0.787 145 N N -0.816 117.925 118.700 0.069 0.000 2.188 145 N HA -0.087 4.653 4.740 -0.001 0.000 0.184 145 N C 1.753 177.292 175.510 0.048 0.000 1.018 145 N CA 0.875 53.951 53.050 0.044 0.000 0.858 145 N CB -1.059 37.440 38.487 0.020 0.000 0.989 145 N HN -0.015 nan 8.380 nan 0.000 0.426 146 V N 1.041 120.997 119.914 0.069 0.000 2.343 146 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 146 V C 2.028 178.193 176.094 0.118 0.000 1.051 146 V CA 1.271 63.612 62.300 0.069 0.000 1.036 146 V CB -0.641 31.224 31.823 0.070 0.000 0.654 146 V HN 0.138 nan 8.190 nan 0.000 0.451 147 F N 1.174 121.117 119.950 -0.012 0.000 2.146 147 F HA -0.100 4.427 4.527 -0.001 0.000 0.298 147 F C 2.550 178.343 175.800 -0.012 0.000 1.096 147 F CA 1.526 59.521 58.000 -0.010 0.000 1.275 147 F CB -0.408 38.589 39.000 -0.005 0.000 1.008 147 F HN -0.021 nan 8.300 nan 0.000 0.480 148 R N -0.391 120.084 120.500 -0.042 0.000 2.083 148 R HA -0.210 4.130 4.340 -0.001 0.000 0.237 148 R C 2.315 178.525 176.300 -0.151 0.000 1.137 148 R CA 2.128 58.145 56.100 -0.138 0.000 0.951 148 R CB -0.534 29.738 30.300 -0.047 0.000 0.851 148 R HN 0.345 nan 8.270 nan 0.000 0.434 149 M N -0.361 119.185 119.600 -0.091 0.000 2.117 149 M HA -0.158 4.322 4.480 -0.001 0.000 0.262 149 M C 2.260 178.498 176.300 -0.103 0.000 1.065 149 M CA 1.667 56.915 55.300 -0.087 0.000 1.114 149 M CB -0.216 32.345 32.600 -0.064 0.000 1.361 149 M HN 0.083 nan 8.290 nan 0.000 0.408 150 R N 0.223 120.658 120.500 -0.108 0.000 2.115 150 R HA -0.002 4.338 4.340 -0.001 0.000 0.226 150 R C 2.108 178.301 176.300 -0.177 0.000 1.100 150 R CA 0.952 56.989 56.100 -0.104 0.000 0.980 150 R CB -0.287 29.994 30.300 -0.033 0.000 0.875 150 R HN 0.363 nan 8.270 nan 0.000 0.445 151 L N 0.149 121.176 121.223 -0.327 0.000 2.083 151 L HA -0.131 4.209 4.340 -0.001 0.000 0.209 151 L C 1.943 178.706 176.870 -0.179 0.000 1.083 151 L CA 1.195 55.830 54.840 -0.342 0.000 0.752 151 L CB -0.129 41.634 42.059 -0.493 0.000 0.899 151 L HN 0.236 nan 8.230 nan 0.000 0.433 152 M N -0.618 118.896 119.600 -0.143 0.000 2.639 152 M HA 0.124 4.603 4.480 -0.001 0.000 0.220 152 M C 1.260 177.521 176.300 -0.066 0.000 1.155 152 M CA 0.607 55.857 55.300 -0.083 0.000 1.003 152 M CB 0.000 32.562 32.600 -0.064 0.000 1.725 152 M HN 0.404 nan 8.290 nan 0.000 0.489 153 G N 0.648 109.404 108.800 -0.073 0.000 2.184 153 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.264 153 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.264 153 G C 0.214 175.084 174.900 -0.051 0.000 0.975 153 G CA 0.197 45.265 45.100 -0.053 0.000 0.642 153 G HN 0.696 nan 8.290 nan 0.000 0.536 154 A N -0.077 122.706 122.820 -0.061 0.000 2.371 154 A HA 0.632 4.952 4.320 -0.001 0.000 0.257 154 A C 0.457 178.004 177.584 -0.062 0.000 1.089 154 A CA 0.523 52.522 52.037 -0.063 0.000 0.794 154 A CB 0.498 19.454 19.000 -0.074 0.000 1.029 154 A HN 0.753 nan 8.150 nan 0.000 0.488 155 E N 2.034 122.191 120.200 -0.071 0.000 2.081 155 E HA 0.437 4.786 4.350 -0.001 0.000 0.281 155 E C -1.325 175.207 176.600 -0.113 0.000 0.986 155 E CA -0.476 55.877 56.400 -0.078 0.000 0.796 155 E CB 0.762 30.415 29.700 -0.079 0.000 1.085 155 E HN 0.348 nan 8.360 nan 0.000 0.398 156 V N 7.133 126.995 119.914 -0.088 0.000 2.385 156 V HA 0.237 4.356 4.120 -0.001 0.000 0.269 156 V C 0.248 176.276 176.094 -0.111 0.000 1.043 156 V CA -0.360 61.883 62.300 -0.096 0.000 0.906 156 V CB 0.738 32.533 31.823 -0.046 0.000 0.995 156 V HN 0.668 nan 8.190 nan 0.000 0.467 157 I N 8.356 128.812 120.570 -0.190 0.000 2.330 157 I HA 0.324 4.494 4.170 -0.001 0.000 0.286 157 I C -2.127 173.951 176.117 -0.066 0.000 1.025 157 I CA -1.916 59.279 61.300 -0.175 0.000 1.197 157 I CB 1.864 39.615 38.000 -0.415 0.000 1.358 157 I HN 0.417 nan 8.210 nan 0.000 0.467 158 P HA 0.097 nan 4.420 nan 0.000 0.276 158 P C -0.531 176.675 177.300 -0.156 0.000 1.235 158 P CA -0.068 62.966 63.100 -0.110 0.000 0.772 158 P CB 1.537 33.157 31.700 -0.134 0.000 0.871 159 V N 5.291 125.111 119.914 -0.156 0.000 2.370 159 V HA 0.158 4.277 4.120 -0.001 0.000 0.279 159 V C 1.323 177.278 176.094 -0.232 0.000 1.029 159 V CA -0.268 61.977 62.300 -0.091 0.000 0.870 159 V CB 0.652 32.495 31.823 0.033 0.000 0.984 159 V HN 0.638 nan 8.190 nan 0.000 0.451 160 H N 1.367 120.474 119.070 0.061 0.000 2.654 160 H HA 0.125 4.681 4.556 -0.001 0.000 0.264 160 H C 1.427 176.777 175.328 0.036 0.000 0.954 160 H CA 0.505 56.579 56.048 0.044 0.000 1.199 160 H CB 0.732 30.517 29.762 0.039 0.000 1.446 160 H HN 0.680 nan 8.280 nan 0.000 0.516 161 S N 0.278 116.054 115.700 0.127 0.000 2.584 161 S HA 0.334 4.804 4.470 -0.001 0.000 0.270 161 S C 1.310 175.944 174.600 0.056 0.000 1.346 161 S CA 0.160 58.409 58.200 0.082 0.000 1.018 161 S CB 1.434 64.670 63.200 0.059 0.000 0.899 161 S HN 0.627 nan 8.310 nan 0.000 0.542 162 G N 1.733 110.561 108.800 0.045 0.000 2.596 162 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.295 162 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.295 162 G C 0.827 175.749 174.900 0.037 0.000 1.240 162 G CA 0.985 46.105 45.100 0.035 0.000 0.985 162 G HN 2.134 nan 8.290 nan 0.000 0.555 163 S N 0.331 116.049 115.700 0.030 0.000 2.631 163 S HA 0.500 4.970 4.470 -0.001 0.000 0.217 163 S C 1.637 176.256 174.600 0.031 0.000 0.958 163 S CA 1.319 59.537 58.200 0.029 0.000 0.920 163 S CB 0.008 63.221 63.200 0.021 0.000 0.776 163 S HN 2.608 nan 8.310 nan 0.000 0.517 164 A N -0.163 122.676 122.820 0.032 0.000 2.783 164 A HA -0.148 4.171 4.320 -0.001 0.000 0.292 164 A C 0.622 178.211 177.584 0.007 0.000 1.495 164 A CA 1.214 53.261 52.037 0.017 0.000 0.787 164 A CB -2.566 16.455 19.000 0.036 0.000 1.017 164 A HN 0.749 nan 8.150 nan 0.000 0.516 165 T N -2.518 112.044 114.554 0.013 0.000 2.762 165 T HA 0.565 4.915 4.350 -0.001 0.000 0.272 165 T C 1.334 176.045 174.700 0.018 0.000 0.982 165 T CA 0.097 62.206 62.100 0.015 0.000 1.013 165 T CB 0.661 69.539 68.868 0.017 0.000 1.309 165 T HN 1.128 nan 8.240 nan 0.000 0.572 166 L N 1.862 123.098 121.223 0.021 0.000 2.013 166 L HA -0.050 4.290 4.340 -0.001 0.000 0.212 166 L C 2.562 179.445 176.870 0.022 0.000 1.073 166 L CA 2.554 57.409 54.840 0.025 0.000 0.753 166 L CB -0.911 41.162 42.059 0.024 0.000 0.890 166 L HN 0.836 nan 8.230 nan 0.000 0.432 167 K N -1.696 118.719 120.400 0.024 0.000 2.152 167 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 167 K C 1.496 178.108 176.600 0.020 0.000 1.048 167 K CA 1.709 58.014 56.287 0.030 0.000 0.933 167 K CB -0.650 31.876 32.500 0.044 0.000 0.721 167 K HN 0.419 nan 8.250 nan 0.000 0.447 168 D N 1.341 121.750 120.400 0.016 0.000 2.194 168 D HA -0.034 4.606 4.640 -0.001 0.000 0.204 168 D C 2.056 178.349 176.300 -0.012 0.000 0.964 168 D CA 1.235 55.238 54.000 0.005 0.000 0.846 168 D CB 0.049 40.856 40.800 0.013 0.000 0.962 168 D HN 0.405 nan 8.370 nan 0.000 0.490 169 A N 0.934 123.761 122.820 0.011 0.000 1.873 169 A HA -0.171 4.149 4.320 -0.001 0.000 0.215 169 A C 2.505 180.076 177.584 -0.022 0.000 1.186 169 A CA 1.309 53.367 52.037 0.035 0.000 0.616 169 A CB -1.129 17.929 19.000 0.096 0.000 0.823 169 A HN 0.398 nan 8.150 nan 0.000 0.442 170 C N 0.377 119.679 119.300 0.003 0.000 2.413 170 C HA -0.150 4.310 4.460 -0.001 0.000 0.276 170 C C 2.690 177.641 174.990 -0.064 0.000 1.236 170 C CA 1.613 60.632 59.018 0.002 0.000 1.735 170 C CB -1.532 26.214 27.740 0.010 0.000 2.031 170 C HN 0.726 nan 8.230 nan 0.000 0.474 171 N N 0.452 119.120 118.700 -0.054 0.000 2.069 171 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 171 N C 1.699 177.122 175.510 -0.145 0.000 1.031 171 N CA 2.152 55.162 53.050 -0.066 0.000 0.852 171 N CB -0.510 37.959 38.487 -0.030 0.000 1.018 171 N HN 0.609 nan 8.380 nan 0.000 0.423 172 E N 0.515 120.577 120.200 -0.231 0.000 2.077 172 E HA 0.016 4.365 4.350 -0.001 0.000 0.193 172 E C 1.876 178.084 176.600 -0.653 0.000 0.989 172 E CA 1.271 57.420 56.400 -0.417 0.000 0.800 172 E CB -0.492 28.898 29.700 -0.517 0.000 0.746 172 E HN 0.455 nan 8.360 nan 0.000 0.452 173 A N 0.191 122.617 122.820 -0.658 0.000 1.902 173 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 173 A C 2.244 179.708 177.584 -0.200 0.000 1.181 173 A CA 1.348 53.139 52.037 -0.410 0.000 0.623 173 A CB -0.686 18.290 19.000 -0.039 0.000 0.818 173 A HN 0.291 nan 8.150 nan 0.000 0.443 174 L N -1.117 119.970 121.223 -0.228 0.000 2.109 174 L HA -0.174 4.166 4.340 -0.001 0.000 0.207 174 L C 3.344 180.215 176.870 0.001 0.000 1.086 174 L CA 1.185 55.946 54.840 -0.131 0.000 0.760 174 L CB -0.714 41.257 42.059 -0.148 0.000 0.910 174 L HN 0.541 nan 8.230 nan 0.000 0.437 175 R N 0.159 120.626 120.500 -0.055 0.000 2.073 175 R HA -0.238 4.102 4.340 -0.001 0.000 0.234 175 R C 1.900 178.219 176.300 0.031 0.000 1.134 175 R CA 1.963 58.051 56.100 -0.020 0.000 0.952 175 R CB -1.566 28.705 30.300 -0.049 0.000 0.850 175 R HN 0.422 nan 8.270 nan 0.000 0.433 176 D N -0.832 119.579 120.400 0.019 0.000 2.106 176 D HA -0.211 4.429 4.640 -0.001 0.000 0.191 176 D C 1.832 178.270 176.300 0.229 0.000 0.997 176 D CA 1.608 55.680 54.000 0.120 0.000 0.834 176 D CB -0.493 40.405 40.800 0.163 0.000 0.956 176 D HN 0.615 nan 8.370 nan 0.000 0.448 177 W N 1.750 123.067 121.300 0.028 0.000 2.342 177 W HA -0.163 4.497 4.660 -0.000 0.000 0.297 177 W C 2.764 179.378 176.519 0.157 0.000 1.213 177 W CA 2.728 60.124 57.345 0.086 0.000 1.251 177 W CB -0.858 28.603 29.460 0.002 0.000 1.136 177 W HN 0.135 nan 8.180 nan 0.000 0.526 178 S N -1.125 114.646 115.700 0.118 0.000 2.419 178 S HA -0.063 4.407 4.470 -0.001 0.000 0.233 178 S C 1.945 176.625 174.600 0.134 0.000 1.016 178 S CA 1.428 59.636 58.200 0.013 0.000 0.974 178 S CB -0.918 62.278 63.200 -0.006 0.000 0.786 178 S HN 0.260 nan 8.310 nan 0.000 0.492 179 G N 0.478 109.343 108.800 0.109 0.000 2.833 179 G HA2 0.221 4.181 3.960 -0.001 0.000 0.210 179 G HA3 0.221 4.181 3.960 -0.001 0.000 0.210 179 G C 1.155 176.051 174.900 -0.006 0.000 1.139 179 G CA 0.408 45.540 45.100 0.053 0.000 0.771 179 G HN 0.755 nan 8.290 nan 0.000 0.535 180 S N -0.129 115.609 115.700 0.064 0.000 2.701 180 S HA 0.108 4.578 4.470 -0.001 0.000 0.242 180 S C 1.719 176.361 174.600 0.069 0.000 1.025 180 S CA -0.083 58.144 58.200 0.045 0.000 1.016 180 S CB -0.608 62.678 63.200 0.143 0.000 0.977 180 S HN 0.504 nan 8.310 nan 0.000 0.546 181 Y N 1.763 122.047 120.300 -0.026 0.000 2.384 181 Y HA 0.008 4.558 4.550 -0.001 0.000 0.289 181 Y C 1.924 177.865 175.900 0.069 0.000 1.152 181 Y CA 1.191 59.264 58.100 -0.045 0.000 1.258 181 Y CB -0.666 37.456 38.460 -0.562 0.000 0.979 181 Y HN 0.465 nan 8.280 nan 0.000 0.549 182 E N 1.163 121.144 120.200 -0.365 0.000 2.153 182 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 182 E C 1.524 178.124 176.600 -0.001 0.000 0.988 182 E CA 1.959 58.242 56.400 -0.196 0.000 0.811 182 E CB -0.077 29.450 29.700 -0.290 0.000 0.746 182 E HN 0.667 nan 8.360 nan 0.000 0.466 183 T N -3.003 111.574 114.554 0.039 0.000 3.003 183 T HA 0.545 4.894 4.350 -0.001 0.000 0.261 183 T C 0.162 174.959 174.700 0.161 0.000 1.003 183 T CA -0.060 62.092 62.100 0.085 0.000 0.917 183 T CB 1.020 69.918 68.868 0.050 0.000 1.084 183 T HN 0.190 nan 8.240 nan 0.000 0.522 184 A N 1.100 124.073 122.820 0.255 0.000 2.401 184 A HA 0.727 5.047 4.320 -0.001 0.000 0.310 184 A C -1.357 176.544 177.584 0.528 0.000 1.075 184 A CA -0.790 51.447 52.037 0.333 0.000 0.746 184 A CB 1.178 20.368 19.000 0.316 0.000 1.277 184 A HN 0.553 nan 8.150 nan 0.000 0.425 185 H N 0.496 119.740 119.070 0.290 0.000 2.466 185 H HA 0.529 5.085 4.556 -0.001 0.000 0.338 185 H C -1.620 173.678 175.328 -0.050 0.000 1.091 185 H CA -0.568 55.631 56.048 0.250 0.000 1.207 185 H CB 0.929 30.799 29.762 0.181 0.000 1.466 185 H HN 0.605 nan 8.280 nan 0.000 0.493 186 Y N 5.704 125.201 120.300 -1.338 0.000 2.436 186 Y HA 0.213 4.762 4.550 -0.001 0.000 0.343 186 Y C -0.519 174.758 175.900 -1.038 0.000 1.008 186 Y CA -0.788 56.531 58.100 -1.302 0.000 1.241 186 Y CB 0.344 37.589 38.460 -2.024 0.000 1.153 186 Y HN 0.753 nan 8.280 nan 0.000 0.521 187 M N 8.711 127.758 119.600 -0.921 0.000 2.261 187 M HA 0.278 4.758 4.480 -0.001 0.000 0.349 187 M C -1.372 174.492 176.300 -0.726 0.000 1.305 187 M CA -0.350 54.625 55.300 -0.542 0.000 1.240 187 M CB 0.021 32.539 32.600 -0.137 0.000 1.394 187 M HN 0.735 nan 8.290 nan 0.000 0.438 188 L N 3.818 124.499 121.223 -0.903 0.000 2.367 188 L HA 0.363 4.703 4.340 -0.001 0.000 0.275 188 L C 1.170 177.695 176.870 -0.575 0.000 1.129 188 L CA 0.067 54.377 54.840 -0.884 0.000 0.839 188 L CB 1.161 42.557 42.059 -1.106 0.000 1.133 188 L HN 0.863 nan 8.230 nan 0.000 0.453 189 G N 2.005 110.267 108.800 -0.896 0.000 3.042 189 G HA2 0.067 4.027 3.960 -0.001 0.000 0.212 189 G HA3 0.067 4.027 3.960 -0.001 0.000 0.212 189 G C 0.330 174.943 174.900 -0.478 0.000 1.166 189 G CA 0.372 44.833 45.100 -1.066 0.000 0.767 189 G HN 0.559 nan 8.290 nan 0.000 0.546 190 T N -1.742 112.609 114.554 -0.338 0.000 2.787 190 T HA 0.524 4.873 4.350 -0.001 0.000 0.297 190 T C -0.543 174.093 174.700 -0.107 0.000 1.221 190 T CA 0.206 62.181 62.100 -0.208 0.000 1.006 190 T CB 1.292 69.964 68.868 -0.327 0.000 1.328 190 T HN 0.206 nan 8.240 nan 0.000 0.509 191 A N 1.336 124.133 122.820 -0.039 0.000 3.074 191 A HA 0.697 5.016 4.320 -0.001 0.000 0.251 191 A C 0.572 178.176 177.584 0.033 0.000 1.695 191 A CA 0.435 52.476 52.037 0.007 0.000 1.343 191 A CB -1.569 17.444 19.000 0.021 0.000 1.078 191 A HN 1.149 nan 8.150 nan 0.000 0.644 192 A N -0.794 122.047 122.820 0.035 0.000 2.535 192 A HA 0.971 5.290 4.320 -0.001 0.000 0.296 192 A C 0.502 178.126 177.584 0.066 0.000 1.248 192 A CA -0.062 52.051 52.037 0.125 0.000 0.686 192 A CB 0.177 19.318 19.000 0.236 0.000 1.315 192 A HN 2.306 nan 8.150 nan 0.000 0.460 193 G N -1.349 107.467 108.800 0.027 0.000 2.660 193 G HA2 0.067 4.027 3.960 -0.001 0.000 0.215 193 G HA3 0.067 4.027 3.960 -0.001 0.000 0.215 193 G C -3.063 171.729 174.900 -0.179 0.000 1.345 193 G CA -0.212 44.589 45.100 -0.498 0.000 0.877 193 G HN 1.015 nan 8.290 nan 0.000 0.549 194 P HA 0.286 nan 4.420 nan 0.000 0.274 194 P C -0.212 177.150 177.300 0.103 0.000 1.231 194 P CA -0.075 63.026 63.100 0.001 0.000 0.790 194 P CB 0.831 32.527 31.700 -0.007 0.000 0.951 195 H N 4.592 123.635 119.070 -0.045 0.000 2.948 195 H HA 0.036 4.592 4.556 -0.001 0.000 0.351 195 H C -1.373 173.897 175.328 -0.097 0.000 1.079 195 H CA -0.647 55.353 56.048 -0.080 0.000 1.407 195 H CB 0.303 29.976 29.762 -0.149 0.000 1.373 195 H HN 0.268 nan 8.280 nan 0.000 0.605 196 P HA -0.048 nan 4.420 nan 0.000 0.257 196 P C 0.427 177.383 177.300 -0.572 0.000 1.281 196 P CA 0.420 62.885 63.100 -1.059 0.000 0.826 196 P CB 0.022 31.091 31.700 -1.051 0.000 1.237 197 Y N 1.649 121.788 120.300 -0.267 0.000 2.128 197 Y HA -0.128 4.422 4.550 -0.001 0.000 0.284 197 Y C -0.187 175.613 175.900 -0.167 0.000 1.154 197 Y CA 2.136 60.108 58.100 -0.214 0.000 1.149 197 Y CB -2.506 35.861 38.460 -0.155 0.000 0.976 197 Y HN 0.174 nan 8.280 nan 0.000 0.505 198 P HA -0.144 nan 4.420 nan 0.000 0.216 198 P C 1.537 178.864 177.300 0.044 0.000 1.150 198 P CA 2.411 65.561 63.100 0.084 0.000 0.837 198 P CB -0.067 31.746 31.700 0.188 0.000 0.786 199 T N -0.874 113.703 114.554 0.040 0.000 2.770 199 T HA -0.035 4.314 4.350 -0.001 0.000 0.263 199 T C 1.772 176.270 174.700 -0.338 0.000 1.039 199 T CA 0.922 63.011 62.100 -0.019 0.000 1.142 199 T CB -0.809 68.073 68.868 0.023 0.000 0.868 199 T HN 0.043 nan 8.240 nan 0.000 0.435 200 I N 0.930 121.080 120.570 -0.701 0.000 2.179 200 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 200 I C 2.457 178.211 176.117 -0.605 0.000 1.088 200 I CA 0.997 61.621 61.300 -1.128 0.000 1.357 200 I CB -0.419 36.910 38.000 -1.118 0.000 1.051 200 I HN 0.083 nan 8.210 nan 0.000 0.409 201 V N 0.875 120.646 119.914 -0.238 0.000 2.343 201 V HA -0.289 3.831 4.120 -0.001 0.000 0.247 201 V C 2.629 178.750 176.094 0.044 0.000 1.051 201 V CA 1.959 64.250 62.300 -0.015 0.000 1.036 201 V CB -0.831 31.008 31.823 0.027 0.000 0.654 201 V HN 0.434 nan 8.190 nan 0.000 0.451 202 R N 0.124 120.624 120.500 0.001 0.000 2.070 202 R HA -0.186 4.154 4.340 -0.001 0.000 0.233 202 R C 2.304 178.675 176.300 0.118 0.000 1.137 202 R CA 1.810 57.944 56.100 0.057 0.000 0.945 202 R CB -0.247 30.078 30.300 0.042 0.000 0.845 202 R HN 0.447 nan 8.270 nan 0.000 0.430 203 E N 0.022 120.271 120.200 0.081 0.000 2.153 203 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 203 E C 1.544 178.402 176.600 0.431 0.000 0.988 203 E CA 0.924 57.447 56.400 0.206 0.000 0.811 203 E CB -0.127 29.716 29.700 0.238 0.000 0.746 203 E HN 0.350 nan 8.360 nan 0.000 0.466 204 F N 0.297 120.408 119.950 0.268 0.000 2.773 204 F HA 0.104 4.630 4.527 -0.001 0.000 0.304 204 F C 1.735 177.722 175.800 0.311 0.000 1.129 204 F CA 0.361 58.582 58.000 0.368 0.000 1.378 204 F CB 0.250 39.410 39.000 0.266 0.000 1.095 204 F HN -0.057 nan 8.300 nan 0.000 0.565 205 Q N -0.589 119.441 119.800 0.383 0.000 2.157 205 Q HA 0.102 4.442 4.340 -0.001 0.000 0.235 205 Q C 1.989 178.107 176.000 0.197 0.000 0.803 205 Q CA 0.014 55.977 55.803 0.267 0.000 0.967 205 Q CB 0.375 29.247 28.738 0.224 0.000 1.150 205 Q HN 0.488 nan 8.270 nan 0.000 0.482 206 R N 0.803 121.425 120.500 0.203 0.000 2.285 206 R HA -0.025 4.315 4.340 -0.001 0.000 0.213 206 R C 1.942 178.304 176.300 0.104 0.000 1.068 206 R CA 1.016 57.204 56.100 0.145 0.000 1.004 206 R CB -0.443 29.944 30.300 0.145 0.000 0.873 206 R HN 0.073 nan 8.270 nan 0.000 0.467 207 M N 0.252 119.915 119.600 0.105 0.000 2.460 207 M HA -0.031 4.449 4.480 -0.001 0.000 0.263 207 M C 1.648 177.978 176.300 0.049 0.000 1.071 207 M CA 1.465 56.795 55.300 0.050 0.000 1.096 207 M CB -0.705 31.898 32.600 0.006 0.000 1.408 207 M HN 0.211 nan 8.290 nan 0.000 0.463 208 I N 1.508 122.126 120.570 0.080 0.000 2.142 208 I HA -0.170 4.000 4.170 -0.001 0.000 0.240 208 I C 2.825 179.004 176.117 0.104 0.000 1.078 208 I CA 1.586 62.939 61.300 0.089 0.000 1.343 208 I CB -1.113 36.946 38.000 0.097 0.000 1.046 208 I HN 0.424 nan 8.210 nan 0.000 0.405 209 G N 0.192 109.058 108.800 0.110 0.000 2.408 209 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 209 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 209 G C 1.497 176.347 174.900 -0.082 0.000 1.150 209 G CA 0.454 45.623 45.100 0.116 0.000 0.776 209 G HN 0.417 nan 8.290 nan 0.000 0.542 210 E N 0.462 120.616 120.200 -0.077 0.000 2.051 210 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 210 E C 2.390 178.957 176.600 -0.055 0.000 0.991 210 E CA 1.114 57.451 56.400 -0.105 0.000 0.799 210 E CB -0.120 29.551 29.700 -0.048 0.000 0.748 210 E HN 0.544 nan 8.360 nan 0.000 0.449 211 E N 0.182 120.378 120.200 -0.005 0.000 2.072 211 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 211 E C 2.170 178.791 176.600 0.034 0.000 0.985 211 E CA 1.420 57.826 56.400 0.011 0.000 0.801 211 E CB -0.025 29.687 29.700 0.020 0.000 0.750 211 E HN 0.157 nan 8.360 nan 0.000 0.452 212 T N 1.226 115.829 114.554 0.083 0.000 2.720 212 T HA -0.215 4.134 4.350 -0.001 0.000 0.268 212 T C 1.798 176.606 174.700 0.179 0.000 1.037 212 T CA 1.537 63.725 62.100 0.147 0.000 1.144 212 T CB -0.138 68.897 68.868 0.279 0.000 0.864 212 T HN 0.133 nan 8.240 nan 0.000 0.444 213 K N 1.087 121.582 120.400 0.158 0.000 2.009 213 K HA -0.073 4.246 4.320 -0.001 0.000 0.210 213 K C 2.523 179.153 176.600 0.050 0.000 1.049 213 K CA 1.382 57.744 56.287 0.124 0.000 0.929 213 K CB -0.371 32.010 32.500 -0.198 0.000 0.714 213 K HN 0.271 nan 8.250 nan 0.000 0.440 214 A N 0.965 123.787 122.820 0.003 0.000 1.902 214 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 214 A C 2.036 179.616 177.584 -0.008 0.000 1.181 214 A CA 1.633 53.668 52.037 -0.005 0.000 0.623 214 A CB -0.543 18.451 19.000 -0.012 0.000 0.818 214 A HN 0.521 nan 8.150 nan 0.000 0.443 215 Q N -1.328 118.466 119.800 -0.009 0.000 2.119 215 Q HA -0.086 4.253 4.340 -0.001 0.000 0.201 215 Q C 1.981 177.921 176.000 -0.100 0.000 0.972 215 Q CA 1.336 57.117 55.803 -0.036 0.000 0.847 215 Q CB -0.248 28.476 28.738 -0.024 0.000 0.903 215 Q HN 0.652 nan 8.270 nan 0.000 0.433 216 I N 0.360 120.864 120.570 -0.111 0.000 2.353 216 I HA -0.192 3.978 4.170 -0.001 0.000 0.248 216 I C 1.738 177.791 176.117 -0.107 0.000 1.119 216 I CA 1.089 62.267 61.300 -0.203 0.000 1.417 216 I CB 0.024 37.931 38.000 -0.155 0.000 1.078 216 I HN 0.154 nan 8.210 nan 0.000 0.421 217 L N -0.024 121.178 121.223 -0.035 0.000 2.093 217 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 217 L C 2.154 179.013 176.870 -0.018 0.000 1.085 217 L CA 1.834 56.667 54.840 -0.012 0.000 0.755 217 L CB -0.715 41.348 42.059 0.007 0.000 0.904 217 L HN 0.309 nan 8.230 nan 0.000 0.435 218 D N 0.140 120.525 120.400 -0.024 0.000 2.117 218 D HA -0.184 4.456 4.640 -0.001 0.000 0.198 218 D C 2.085 178.379 176.300 -0.010 0.000 0.982 218 D CA 1.438 55.430 54.000 -0.013 0.000 0.828 218 D CB 0.222 41.017 40.800 -0.010 0.000 0.967 218 D HN 0.142 nan 8.370 nan 0.000 0.464 219 K N -0.690 119.691 120.400 -0.033 0.000 2.211 219 K HA 0.084 4.404 4.320 -0.001 0.000 0.201 219 K C 1.485 178.097 176.600 0.020 0.000 1.052 219 K CA 0.679 56.966 56.287 -0.001 0.000 0.973 219 K CB 0.371 32.866 32.500 -0.009 0.000 0.766 219 K HN 0.058 nan 8.250 nan 0.000 0.466 220 E N -0.725 119.462 120.200 -0.022 0.000 2.514 220 E HA 0.087 4.436 4.350 -0.001 0.000 0.215 220 E C 0.733 177.338 176.600 0.008 0.000 0.946 220 E CA 0.445 56.852 56.400 0.011 0.000 1.038 220 E CB 1.363 31.061 29.700 -0.002 0.000 1.069 220 E HN 0.369 nan 8.360 nan 0.000 0.503 221 G N 3.006 111.805 108.800 -0.002 0.000 2.160 221 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.251 221 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.251 221 G C 0.289 175.194 174.900 0.008 0.000 1.008 221 G CA 1.073 46.176 45.100 0.005 0.000 0.724 221 G HN 0.358 nan 8.290 nan 0.000 0.514 222 R N -2.049 118.454 120.500 0.005 0.000 2.752 222 R HA 0.680 5.019 4.340 -0.001 0.000 0.277 222 R C -0.780 175.529 176.300 0.016 0.000 1.024 222 R CA -1.289 54.819 56.100 0.014 0.000 0.866 222 R CB 0.559 30.866 30.300 0.012 0.000 1.278 222 R HN 0.182 nan 8.270 nan 0.000 0.473 223 L N 0.631 121.873 121.223 0.032 0.000 2.439 223 L HA 0.509 4.849 4.340 -0.001 0.000 0.259 223 L C -1.979 174.877 176.870 -0.024 0.000 1.129 223 L CA -2.303 52.563 54.840 0.045 0.000 0.803 223 L CB 0.834 42.952 42.059 0.098 0.000 1.161 223 L HN 0.463 nan 8.230 nan 0.000 0.462 224 P HA 0.058 nan 4.420 nan 0.000 0.272 224 P C -0.344 176.887 177.300 -0.116 0.000 1.230 224 P CA -0.280 62.745 63.100 -0.125 0.000 0.788 224 P CB 0.632 32.195 31.700 -0.229 0.000 0.949 225 D N -0.018 120.336 120.400 -0.078 0.000 2.277 225 D HA 0.136 4.776 4.640 -0.001 0.000 0.208 225 D C 0.410 176.651 176.300 -0.099 0.000 0.962 225 D CA 1.082 55.041 54.000 -0.068 0.000 0.865 225 D CB 0.307 41.084 40.800 -0.040 0.000 0.939 225 D HN 0.413 nan 8.370 nan 0.000 0.510 226 A N -0.032 122.715 122.820 -0.122 0.000 2.582 226 A HA 0.455 4.775 4.320 -0.001 0.000 0.297 226 A C -1.095 176.401 177.584 -0.146 0.000 1.059 226 A CA -0.776 51.176 52.037 -0.141 0.000 0.705 226 A CB 1.176 20.128 19.000 -0.080 0.000 1.279 226 A HN -0.056 nan 8.150 nan 0.000 0.404 227 V N -0.228 119.585 119.914 -0.168 0.000 2.459 227 V HA 0.899 5.018 4.120 -0.001 0.000 0.295 227 V C -0.514 175.630 176.094 0.083 0.000 1.029 227 V CA -0.654 61.601 62.300 -0.075 0.000 0.874 227 V CB 1.069 32.808 31.823 -0.140 0.000 0.985 227 V HN 0.693 nan 8.190 nan 0.000 0.438 228 I N 4.013 124.650 120.570 0.113 0.000 2.465 228 I HA 0.904 5.074 4.170 -0.001 0.000 0.291 228 I C 0.161 176.347 176.117 0.114 0.000 1.014 228 I CA -0.656 60.728 61.300 0.140 0.000 1.093 228 I CB 1.920 39.993 38.000 0.123 0.000 1.267 228 I HN 0.993 nan 8.210 nan 0.000 0.431 229 A N 4.270 127.142 122.820 0.088 0.000 2.549 229 A HA 0.692 5.012 4.320 -0.001 0.000 0.297 229 A C -0.429 177.122 177.584 -0.056 0.000 1.061 229 A CA -0.711 51.306 52.037 -0.033 0.000 0.690 229 A CB 1.140 20.029 19.000 -0.185 0.000 1.287 229 A HN 0.945 nan 8.150 nan 0.000 0.402 230 C N 0.528 119.792 119.300 -0.060 0.000 2.656 230 C HA 0.756 5.215 4.460 -0.001 0.000 0.391 230 C C 0.132 175.044 174.990 -0.130 0.000 1.300 230 C CA -0.524 58.458 59.018 -0.060 0.000 2.302 230 C CB -0.226 27.490 27.740 -0.040 0.000 2.655 230 C HN 0.704 nan 8.230 nan 0.000 0.656 231 V N 3.700 123.542 119.914 -0.121 0.000 2.419 231 V HA 0.587 4.706 4.120 -0.001 0.000 0.287 231 V C 0.781 176.811 176.094 -0.107 0.000 1.017 231 V CA 0.662 62.868 62.300 -0.158 0.000 0.844 231 V CB 0.816 32.532 31.823 -0.178 0.000 1.011 231 V HN 1.272 nan 8.190 nan 0.000 0.429 232 G N 3.116 111.867 108.800 -0.082 0.000 2.729 232 G HA2 0.279 4.239 3.960 -0.001 0.000 0.211 232 G HA3 0.279 4.239 3.960 -0.001 0.000 0.211 232 G C 1.176 176.126 174.900 0.084 0.000 1.182 232 G CA 0.935 46.026 45.100 -0.015 0.000 0.851 232 G HN 0.818 nan 8.290 nan 0.000 0.607 233 G N -1.207 107.575 108.800 -0.030 0.000 2.724 233 G HA2 0.404 4.363 3.960 -0.001 0.000 0.205 233 G HA3 0.404 4.363 3.960 -0.001 0.000 0.205 233 G C 1.067 175.965 174.900 -0.004 0.000 1.112 233 G CA 0.899 45.943 45.100 -0.093 0.000 0.793 233 G HN 1.616 nan 8.290 nan 0.000 0.526 234 G N 0.065 108.839 108.800 -0.042 0.000 2.205 234 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.180 234 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.180 234 G C 1.552 176.529 174.900 0.128 0.000 1.004 234 G CA 1.052 46.165 45.100 0.022 0.000 0.670 234 G HN 1.197 nan 8.290 nan 0.000 0.496 235 S N 1.491 117.219 115.700 0.046 0.000 2.355 235 S HA -0.138 4.332 4.470 -0.001 0.000 0.222 235 S C 2.067 176.671 174.600 0.007 0.000 1.031 235 S CA 1.980 60.226 58.200 0.076 0.000 0.993 235 S CB -0.604 62.680 63.200 0.139 0.000 0.859 235 S HN 1.146 nan 8.310 nan 0.000 0.453 236 N N 2.869 121.444 118.700 -0.209 0.000 2.188 236 N HA 0.033 4.773 4.740 -0.001 0.000 0.184 236 N C 1.742 177.071 175.510 -0.302 0.000 1.018 236 N CA 1.375 54.131 53.050 -0.490 0.000 0.858 236 N CB -0.673 37.134 38.487 -1.134 0.000 0.989 236 N HN 0.513 nan 8.380 nan 0.000 0.426 237 A N 0.457 123.087 122.820 -0.317 0.000 1.873 237 A HA 0.024 4.344 4.320 -0.001 0.000 0.215 237 A C 2.225 179.427 177.584 -0.636 0.000 1.186 237 A CA 1.143 52.837 52.037 -0.573 0.000 0.616 237 A CB -0.802 17.840 19.000 -0.596 0.000 0.823 237 A HN 0.355 nan 8.150 nan 0.000 0.442 238 I N 0.211 120.684 120.570 -0.161 0.000 2.493 238 I HA -0.056 4.114 4.170 -0.001 0.000 0.254 238 I C 2.238 178.363 176.117 0.013 0.000 1.160 238 I CA 1.169 62.428 61.300 -0.068 0.000 1.445 238 I CB -0.456 37.491 38.000 -0.089 0.000 1.086 238 I HN 0.234 nan 8.210 nan 0.000 0.433 239 G N 0.066 108.867 108.800 0.000 0.000 2.408 239 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.217 239 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.217 239 G C 1.599 176.556 174.900 0.096 0.000 1.150 239 G CA 1.031 46.173 45.100 0.070 0.000 0.776 239 G HN 0.392 nan 8.290 nan 0.000 0.542 240 M N -0.119 119.512 119.600 0.053 0.000 2.156 240 M HA 0.241 4.720 4.480 -0.001 0.000 0.264 240 M C 1.990 178.562 176.300 0.453 0.000 1.067 240 M CA 1.005 56.423 55.300 0.196 0.000 1.131 240 M CB -0.435 32.234 32.600 0.115 0.000 1.368 240 M HN 0.086 nan 8.290 nan 0.000 0.416 241 F N 0.770 120.848 119.950 0.212 0.000 2.113 241 F HA 0.066 4.593 4.527 -0.001 0.000 0.297 241 F C 2.580 178.508 175.800 0.214 0.000 1.103 241 F CA 0.726 58.865 58.000 0.232 0.000 1.248 241 F CB -2.036 37.057 39.000 0.156 0.000 0.999 241 F HN 0.290 nan 8.300 nan 0.000 0.475 242 A N 0.454 123.476 122.820 0.337 0.000 1.893 242 A HA -0.380 3.940 4.320 -0.001 0.000 0.222 242 A C 1.983 179.637 177.584 0.118 0.000 1.309 242 A CA 2.693 54.848 52.037 0.197 0.000 0.681 242 A CB -1.496 17.590 19.000 0.143 0.000 0.842 242 A HN 0.358 nan 8.150 nan 0.000 0.468 243 D N -2.410 117.994 120.400 0.007 0.000 2.350 243 D HA -0.022 4.618 4.640 -0.001 0.000 0.216 243 D C 1.077 177.214 176.300 -0.272 0.000 0.968 243 D CA 0.726 54.623 54.000 -0.173 0.000 0.894 243 D CB -0.159 40.446 40.800 -0.326 0.000 0.909 243 D HN 0.452 nan 8.370 nan 0.000 0.520 244 F N -0.558 119.443 119.950 0.085 0.000 2.731 244 F HA 0.301 4.827 4.527 -0.001 0.000 0.298 244 F C 1.815 177.631 175.800 0.027 0.000 1.106 244 F CA -0.216 57.813 58.000 0.049 0.000 1.329 244 F CB -0.072 38.954 39.000 0.043 0.000 1.100 244 F HN -0.033 nan 8.300 nan 0.000 0.592 245 I N 0.450 121.135 120.570 0.191 0.000 2.194 245 I HA -0.370 3.799 4.170 -0.001 0.000 0.246 245 I C 1.577 177.752 176.117 0.097 0.000 1.093 245 I CA 1.389 62.764 61.300 0.125 0.000 1.355 245 I CB -0.329 37.752 38.000 0.135 0.000 1.046 245 I HN 0.126 nan 8.210 nan 0.000 0.413 246 N N 0.370 119.125 118.700 0.091 0.000 2.461 246 N HA -0.035 4.704 4.740 -0.001 0.000 0.188 246 N C -0.186 175.366 175.510 0.070 0.000 1.134 246 N CA 0.650 53.743 53.050 0.072 0.000 0.878 246 N CB -0.158 38.364 38.487 0.058 0.000 0.972 246 N HN 0.310 nan 8.380 nan 0.000 0.456 247 D N 0.533 120.993 120.400 0.100 0.000 2.524 247 D HA 0.033 4.672 4.640 -0.001 0.000 0.222 247 D C 1.250 177.592 176.300 0.071 0.000 1.142 247 D CA 0.045 54.107 54.000 0.104 0.000 0.973 247 D CB 0.610 41.525 40.800 0.191 0.000 1.025 247 D HN 0.228 nan 8.370 nan 0.000 0.519 248 T N -1.618 112.961 114.554 0.042 0.000 2.802 248 T HA -0.267 4.083 4.350 -0.001 0.000 0.269 248 T C 1.907 176.608 174.700 0.001 0.000 1.062 248 T CA 1.668 63.779 62.100 0.018 0.000 1.133 248 T CB -0.128 68.749 68.868 0.015 0.000 0.852 248 T HN 0.255 nan 8.240 nan 0.000 0.485 249 S N 0.300 116.005 115.700 0.008 0.000 2.522 249 S HA 0.158 4.628 4.470 -0.001 0.000 0.227 249 S C 0.668 175.250 174.600 -0.031 0.000 0.986 249 S CA -0.293 57.902 58.200 -0.008 0.000 0.929 249 S CB -0.513 62.689 63.200 0.002 0.000 0.769 249 S HN 0.403 nan 8.310 nan 0.000 0.529 250 V N 2.615 122.508 119.914 -0.034 0.000 2.385 250 V HA 0.590 4.709 4.120 -0.001 0.000 0.269 250 V C 1.085 177.093 176.094 -0.143 0.000 1.043 250 V CA -0.452 61.788 62.300 -0.102 0.000 0.906 250 V CB 0.390 32.141 31.823 -0.121 0.000 0.995 250 V HN 0.445 nan 8.190 nan 0.000 0.467 251 G N 5.292 113.996 108.800 -0.159 0.000 2.442 251 G HA2 0.492 4.451 3.960 -0.001 0.000 0.249 251 G HA3 0.492 4.451 3.960 -0.001 0.000 0.249 251 G C -0.572 174.154 174.900 -0.289 0.000 1.263 251 G CA -0.456 44.532 45.100 -0.186 0.000 0.846 251 G HN 0.645 nan 8.290 nan 0.000 0.555 252 L N 2.710 123.683 121.223 -0.416 0.000 2.316 252 L HA 0.455 4.795 4.340 -0.001 0.000 0.280 252 L C -0.333 176.151 176.870 -0.644 0.000 1.006 252 L CA -0.460 53.898 54.840 -0.803 0.000 0.836 252 L CB 1.504 42.793 42.059 -1.283 0.000 1.221 252 L HN 0.319 nan 8.230 nan 0.000 0.418 253 I N 2.622 122.994 120.570 -0.331 0.000 2.382 253 I HA 0.445 4.615 4.170 -0.001 0.000 0.286 253 I C 0.530 176.642 176.117 -0.008 0.000 1.002 253 I CA -0.387 60.781 61.300 -0.219 0.000 1.135 253 I CB 1.940 39.873 38.000 -0.112 0.000 1.288 253 I HN 0.606 nan 8.210 nan 0.000 0.448 254 G N 5.594 114.234 108.800 -0.267 0.000 2.343 254 G HA2 0.575 4.534 3.960 -0.001 0.000 0.319 254 G HA3 0.575 4.534 3.960 -0.001 0.000 0.319 254 G C -0.777 174.107 174.900 -0.028 0.000 1.126 254 G CA -0.329 44.736 45.100 -0.058 0.000 0.889 254 G HN 0.335 nan 8.290 nan 0.000 0.457 255 V N 2.977 122.892 119.914 0.002 0.000 2.334 255 V HA 0.294 4.413 4.120 -0.001 0.000 0.281 255 V C 0.070 176.174 176.094 0.017 0.000 1.016 255 V CA -0.721 61.579 62.300 -0.001 0.000 0.832 255 V CB 1.006 32.844 31.823 0.025 0.000 0.999 255 V HN 0.787 nan 8.190 nan 0.000 0.439 256 E N 6.442 126.662 120.200 0.033 0.000 2.283 256 E HA 0.364 4.713 4.350 -0.001 0.000 0.271 256 E C -2.458 174.148 176.600 0.011 0.000 1.031 256 E CA -1.959 54.443 56.400 0.003 0.000 0.868 256 E CB 1.471 31.186 29.700 0.025 0.000 1.094 256 E HN 0.430 nan 8.360 nan 0.000 0.401 257 P HA 0.025 nan 4.420 nan 0.000 0.276 257 P C 0.014 177.364 177.300 0.083 0.000 1.235 257 P CA -0.008 63.072 63.100 -0.035 0.000 0.772 257 P CB 1.117 32.676 31.700 -0.235 0.000 0.871 258 G N 2.246 111.131 108.800 0.141 0.000 2.939 258 G HA2 0.271 4.231 3.960 -0.001 0.000 0.210 258 G HA3 0.271 4.231 3.960 -0.001 0.000 0.210 258 G C 0.961 175.959 174.900 0.164 0.000 1.160 258 G CA 0.518 45.687 45.100 0.115 0.000 0.770 258 G HN 0.809 nan 8.290 nan 0.000 0.543 259 G N 0.813 109.694 108.800 0.136 0.000 2.622 259 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.307 259 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.307 259 G C 0.899 175.878 174.900 0.132 0.000 1.226 259 G CA 0.566 45.747 45.100 0.135 0.000 0.997 259 G HN 0.395 nan 8.290 nan 0.000 0.551 260 H N 2.514 121.761 119.070 0.296 0.000 2.547 260 H HA 0.392 4.948 4.556 -0.001 0.000 0.266 260 H C 1.513 176.896 175.328 0.092 0.000 0.988 260 H CA 1.518 57.648 56.048 0.137 0.000 1.147 260 H CB -0.136 29.642 29.762 0.027 0.000 1.365 260 H HN 1.780 nan 8.280 nan 0.000 0.589 261 G N 0.317 109.235 108.800 0.196 0.000 2.634 261 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.568 261 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.568 261 G C 0.464 175.419 174.900 0.093 0.000 1.495 261 G CA -0.540 44.627 45.100 0.111 0.000 0.903 261 G HN -0.017 nan 8.290 nan 0.000 0.646 262 I N 1.563 122.113 120.570 -0.033 0.000 2.145 262 I HA -0.186 3.983 4.170 -0.001 0.000 0.244 262 I C 2.873 178.969 176.117 -0.035 0.000 1.075 262 I CA 2.428 63.616 61.300 -0.188 0.000 1.332 262 I CB -0.796 36.874 38.000 -0.549 0.000 1.033 262 I HN 0.867 nan 8.210 nan 0.000 0.410 263 E N 1.134 121.313 120.200 -0.036 0.000 2.333 263 E HA -0.204 4.146 4.350 -0.001 0.000 0.198 263 E C 1.731 178.351 176.600 0.033 0.000 1.007 263 E CA 1.719 58.116 56.400 -0.004 0.000 0.845 263 E CB -1.086 28.609 29.700 -0.008 0.000 0.766 263 E HN 0.624 nan 8.360 nan 0.000 0.507 264 T N -3.381 111.211 114.554 0.065 0.000 3.088 264 T HA 0.281 4.631 4.350 -0.001 0.000 0.259 264 T C 1.661 176.395 174.700 0.057 0.000 1.122 264 T CA 1.019 63.154 62.100 0.058 0.000 1.095 264 T CB -0.172 68.746 68.868 0.083 0.000 0.930 264 T HN 0.387 nan 8.240 nan 0.000 0.508 265 G N 1.384 110.245 108.800 0.103 0.000 2.234 265 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 265 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 265 G C -0.013 174.828 174.900 -0.099 0.000 0.987 265 G CA 0.186 45.299 45.100 0.023 0.000 0.625 265 G HN 0.641 nan 8.290 nan 0.000 0.532 266 E N 1.208 121.423 120.200 0.025 0.000 2.026 266 E HA 0.502 4.852 4.350 -0.001 0.000 0.253 266 E C 0.310 177.025 176.600 0.191 0.000 1.056 266 E CA -0.106 56.322 56.400 0.047 0.000 0.927 266 E CB 0.139 29.886 29.700 0.078 0.000 1.172 266 E HN 0.873 nan 8.360 nan 0.000 0.445 267 H N -1.582 117.573 119.070 0.141 0.000 2.947 267 H HA 0.658 5.213 4.556 -0.001 0.000 0.290 267 H C 0.035 175.385 175.328 0.037 0.000 1.430 267 H CA -1.281 54.824 56.048 0.094 0.000 1.189 267 H CB 1.022 30.812 29.762 0.046 0.000 1.875 267 H HN 0.158 nan 8.280 nan 0.000 0.568 268 G N -1.044 107.913 108.800 0.262 0.000 4.885 268 G HA2 0.530 4.490 3.960 -0.001 0.000 0.263 268 G HA3 0.530 4.490 3.960 -0.001 0.000 0.263 268 G C -0.526 174.483 174.900 0.182 0.000 1.168 268 G CA -0.015 45.164 45.100 0.132 0.000 0.906 268 G HN 0.847 nan 8.290 nan 0.000 0.575 269 A N 1.764 124.815 122.820 0.386 0.000 3.215 269 A HA 0.644 4.964 4.320 -0.001 0.000 0.320 269 A C -0.884 176.786 177.584 0.145 0.000 1.084 269 A CA -1.207 50.925 52.037 0.159 0.000 0.969 269 A CB 0.824 19.870 19.000 0.077 0.000 1.064 269 A HN 0.198 nan 8.150 nan 0.000 0.513 270 P HA -0.174 nan 4.420 nan 0.000 0.219 270 P C 1.627 178.900 177.300 -0.046 0.000 1.150 270 P CA 0.551 63.670 63.100 0.031 0.000 0.814 270 P CB 0.271 31.951 31.700 -0.033 0.000 0.787 271 L N -0.553 120.605 121.223 -0.109 0.000 2.012 271 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 271 L C 2.243 178.988 176.870 -0.208 0.000 1.073 271 L CA 1.848 56.563 54.840 -0.208 0.000 0.748 271 L CB -0.274 41.574 42.059 -0.351 0.000 0.891 271 L HN -0.156 nan 8.230 nan 0.000 0.431 272 K N -1.602 118.657 120.400 -0.235 0.000 2.352 272 K HA 0.115 4.435 4.320 -0.001 0.000 0.194 272 K C 0.645 176.846 176.600 -0.665 0.000 1.038 272 K CA 0.601 56.635 56.287 -0.423 0.000 1.023 272 K CB 0.245 32.451 32.500 -0.491 0.000 0.840 272 K HN 0.473 nan 8.250 nan 0.000 0.519 273 H N -1.046 117.999 119.070 -0.042 0.000 2.750 273 H HA 0.294 4.850 4.556 -0.001 0.000 0.252 273 H C 0.687 176.049 175.328 0.056 0.000 1.176 273 H CA -0.069 55.970 56.048 -0.015 0.000 0.987 273 H CB 0.876 30.567 29.762 -0.119 0.000 1.810 273 H HN 0.070 nan 8.280 nan 0.000 0.630 274 G N 0.407 109.255 108.800 0.081 0.000 2.857 274 G HA2 0.552 4.512 3.960 -0.001 0.000 0.217 274 G HA3 0.552 4.512 3.960 -0.001 0.000 0.217 274 G C -0.623 174.299 174.900 0.036 0.000 1.357 274 G CA -0.686 44.451 45.100 0.062 0.000 1.033 274 G HN 0.163 nan 8.290 nan 0.000 0.571 275 R N -1.218 119.296 120.500 0.023 0.000 2.584 275 R HA 0.454 4.794 4.340 -0.001 0.000 0.276 275 R C -1.098 175.229 176.300 0.045 0.000 1.046 275 R CA -0.582 55.538 56.100 0.034 0.000 0.906 275 R CB 2.128 32.443 30.300 0.025 0.000 1.215 275 R HN 0.371 nan 8.270 nan 0.000 0.449 276 V N 3.404 123.369 119.914 0.085 0.000 2.617 276 V HA 0.385 4.505 4.120 -0.001 0.000 0.304 276 V C 0.949 177.090 176.094 0.078 0.000 1.040 276 V CA 1.085 63.463 62.300 0.129 0.000 1.149 276 V CB 0.779 32.719 31.823 0.195 0.000 0.914 276 V HN 0.961 nan 8.190 nan 0.000 0.487 277 G N 4.113 112.960 108.800 0.079 0.000 2.749 277 G HA2 0.713 4.673 3.960 -0.001 0.000 0.300 277 G HA3 0.713 4.673 3.960 -0.001 0.000 0.300 277 G C -1.508 173.410 174.900 0.029 0.000 1.352 277 G CA -0.832 44.289 45.100 0.035 0.000 0.789 277 G HN 0.541 nan 8.290 nan 0.000 0.509 278 I N 0.954 121.516 120.570 -0.012 0.000 2.410 278 I HA 0.512 4.681 4.170 -0.001 0.000 0.286 278 I C -1.269 174.911 176.117 0.104 0.000 1.009 278 I CA -0.685 60.566 61.300 -0.083 0.000 1.111 278 I CB 1.742 39.541 38.000 -0.335 0.000 1.262 278 I HN 0.624 nan 8.210 nan 0.000 0.443 279 Y N 7.165 127.473 120.300 0.014 0.000 2.565 279 Y HA 0.349 4.898 4.550 -0.001 0.000 0.330 279 Y C -0.304 175.742 175.900 0.245 0.000 1.150 279 Y CA -1.262 56.895 58.100 0.095 0.000 1.055 279 Y CB 1.007 39.496 38.460 0.049 0.000 1.337 279 Y HN 0.478 nan 8.280 nan 0.000 0.457 280 F N 4.539 124.139 119.950 -0.583 0.000 3.091 280 F HA -0.126 4.401 4.527 -0.000 0.000 0.288 280 F C 1.042 176.755 175.800 -0.145 0.000 0.907 280 F CA 2.036 59.724 58.000 -0.521 0.000 1.028 280 F CB -0.985 37.494 39.000 -0.867 0.000 1.022 280 F HN 1.665 nan 8.300 nan 0.000 0.665 281 G N 0.931 109.689 108.800 -0.070 0.000 2.148 281 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 281 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 281 G C 0.239 175.220 174.900 0.135 0.000 0.981 281 G CA 0.689 45.786 45.100 -0.006 0.000 0.670 281 G HN 1.519 nan 8.290 nan 0.000 0.528 282 M N -2.242 117.459 119.600 0.168 0.000 2.575 282 M HA 0.760 5.240 4.480 -0.001 0.000 0.284 282 M C -0.766 175.648 176.300 0.189 0.000 1.253 282 M CA -1.223 54.227 55.300 0.249 0.000 0.861 282 M CB 1.843 34.555 32.600 0.187 0.000 1.733 282 M HN -0.006 nan 8.290 nan 0.000 0.462 283 K N 1.664 122.210 120.400 0.244 0.000 2.253 283 K HA 0.833 5.153 4.320 -0.001 0.000 0.277 283 K C -1.496 175.313 176.600 0.349 0.000 1.053 283 K CA -0.122 56.278 56.287 0.188 0.000 0.892 283 K CB 1.142 33.790 32.500 0.246 0.000 1.102 283 K HN 0.882 nan 8.250 nan 0.000 0.469 284 A N 4.880 127.878 122.820 0.297 0.000 2.566 284 A HA 0.507 4.827 4.320 -0.001 0.000 0.290 284 A C -2.995 174.691 177.584 0.170 0.000 1.071 284 A CA -1.365 50.847 52.037 0.293 0.000 0.658 284 A CB 1.245 20.375 19.000 0.216 0.000 1.285 284 A HN 0.535 nan 8.150 nan 0.000 0.427 285 P HA 0.446 nan 4.420 nan 0.000 0.268 285 P C -0.508 176.787 177.300 -0.008 0.000 1.204 285 P CA 0.402 63.508 63.100 0.010 0.000 0.768 285 P CB 0.402 32.050 31.700 -0.088 0.000 0.842 286 M N 0.036 119.620 119.600 -0.026 0.000 2.644 286 M HA 0.540 5.019 4.480 -0.001 0.000 0.273 286 M C -1.099 175.140 176.300 -0.101 0.000 1.253 286 M CA -1.101 54.140 55.300 -0.097 0.000 0.852 286 M CB 1.708 34.224 32.600 -0.140 0.000 1.708 286 M HN -0.090 nan 8.290 nan 0.000 0.471 287 M N 3.205 122.710 119.600 -0.158 0.000 2.156 287 M HA 0.320 4.799 4.480 -0.001 0.000 0.345 287 M C -0.748 175.456 176.300 -0.159 0.000 1.398 287 M CA 0.380 55.601 55.300 -0.132 0.000 1.148 287 M CB -0.265 32.236 32.600 -0.166 0.000 1.663 287 M HN 0.786 nan 8.290 nan 0.000 0.464 288 Q N 1.370 121.108 119.800 -0.104 0.000 2.462 288 Q HA 0.658 4.997 4.340 -0.001 0.000 0.285 288 Q C -0.563 175.399 176.000 -0.064 0.000 1.035 288 Q CA -1.054 54.687 55.803 -0.102 0.000 0.799 288 Q CB 1.247 29.927 28.738 -0.098 0.000 1.452 288 Q HN 0.625 nan 8.270 nan 0.000 0.404 289 T N -1.854 112.664 114.554 -0.061 0.000 2.766 289 T HA 0.418 4.767 4.350 -0.001 0.000 0.295 289 T C 1.267 175.951 174.700 -0.027 0.000 1.024 289 T CA -0.001 62.075 62.100 -0.041 0.000 1.018 289 T CB 0.872 69.717 68.868 -0.038 0.000 1.002 289 T HN 0.784 nan 8.240 nan 0.000 0.532 290 A N 1.135 123.944 122.820 -0.017 0.000 1.978 290 A HA -0.074 4.246 4.320 -0.001 0.000 0.220 290 A C 1.754 179.332 177.584 -0.009 0.000 1.170 290 A CA 1.660 53.691 52.037 -0.009 0.000 0.636 290 A CB -0.889 18.108 19.000 -0.006 0.000 0.810 290 A HN 0.970 nan 8.150 nan 0.000 0.448 291 D N -2.753 117.639 120.400 -0.013 0.000 2.342 291 D HA 0.338 4.977 4.640 -0.001 0.000 0.221 291 D C 0.998 177.290 176.300 -0.013 0.000 1.101 291 D CA 0.649 54.643 54.000 -0.010 0.000 0.837 291 D CB -0.470 40.325 40.800 -0.008 0.000 0.938 291 D HN 0.751 nan 8.370 nan 0.000 0.508 292 G N -0.019 108.768 108.800 -0.021 0.000 2.159 292 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.227 292 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.227 292 G C -0.019 174.859 174.900 -0.037 0.000 0.986 292 G CA -0.400 44.685 45.100 -0.025 0.000 0.651 292 G HN 0.312 nan 8.290 nan 0.000 0.523 293 Q N 0.366 120.140 119.800 -0.043 0.000 2.293 293 Q HA 0.465 4.805 4.340 -0.001 0.000 0.251 293 Q C 0.770 176.711 176.000 -0.098 0.000 0.930 293 Q CA -0.449 55.321 55.803 -0.055 0.000 0.893 293 Q CB 1.290 30.002 28.738 -0.043 0.000 1.215 293 Q HN 0.339 nan 8.270 nan 0.000 0.425 294 I N 2.196 122.683 120.570 -0.138 0.000 2.471 294 I HA 0.083 4.253 4.170 -0.001 0.000 0.286 294 I C 0.946 176.942 176.117 -0.201 0.000 1.079 294 I CA 0.246 61.398 61.300 -0.246 0.000 1.398 294 I CB -0.035 37.709 38.000 -0.428 0.000 1.403 294 I HN 0.449 nan 8.210 nan 0.000 0.530 295 E N 3.796 123.877 120.200 -0.199 0.000 2.280 295 E HA 0.497 4.847 4.350 -0.001 0.000 0.261 295 E C 0.182 176.680 176.600 -0.170 0.000 1.088 295 E CA -0.532 55.776 56.400 -0.152 0.000 0.915 295 E CB 0.861 30.484 29.700 -0.128 0.000 1.141 295 E HN 0.707 nan 8.360 nan 0.000 0.433 296 E N 0.686 120.814 120.200 -0.119 0.000 2.277 296 E HA 0.324 4.674 4.350 -0.001 0.000 0.274 296 E C -0.461 176.083 176.600 -0.093 0.000 1.022 296 E CA -0.564 55.777 56.400 -0.098 0.000 0.853 296 E CB 1.419 31.091 29.700 -0.046 0.000 1.086 296 E HN 0.344 nan 8.360 nan 0.000 0.397 297 S N -0.348 115.301 115.700 -0.085 0.000 2.669 297 S HA 0.644 5.114 4.470 -0.001 0.000 0.270 297 S C -0.917 173.683 174.600 0.000 0.000 1.225 297 S CA -0.325 57.832 58.200 -0.072 0.000 0.991 297 S CB 0.429 63.585 63.200 -0.073 0.000 0.987 297 S HN 0.649 nan 8.310 nan 0.000 0.552 298 Y N 0.441 120.687 120.300 -0.089 0.000 2.492 298 Y HA 0.632 5.182 4.550 -0.001 0.000 0.346 298 Y C -0.602 175.253 175.900 -0.075 0.000 0.997 298 Y CA -0.471 57.582 58.100 -0.078 0.000 1.025 298 Y CB 1.688 40.094 38.460 -0.089 0.000 1.263 298 Y HN 0.620 nan 8.280 nan 0.000 0.454 299 S N 5.657 120.322 115.700 -1.726 0.000 2.558 299 S HA 0.279 4.748 4.470 -0.001 0.000 0.277 299 S C -0.010 173.984 174.600 -1.012 0.000 1.143 299 S CA -0.528 56.947 58.200 -1.209 0.000 0.865 299 S CB 0.891 63.797 63.200 -0.489 0.000 1.102 299 S HN 1.019 nan 8.310 nan 0.000 0.454 300 I N 2.659 122.930 120.570 -0.498 0.000 2.567 300 I HA 0.035 4.204 4.170 -0.001 0.000 0.257 300 I C 0.701 176.753 176.117 -0.109 0.000 1.184 300 I CA 1.158 62.370 61.300 -0.146 0.000 1.451 300 I CB -0.010 37.984 38.000 -0.011 0.000 1.089 300 I HN 0.521 nan 8.210 nan 0.000 0.441 301 S N 0.188 115.815 115.700 -0.122 0.000 2.420 301 S HA 0.512 4.981 4.470 -0.001 0.000 0.313 301 S C 1.056 175.585 174.600 -0.118 0.000 1.079 301 S CA -0.035 58.121 58.200 -0.072 0.000 1.104 301 S CB 1.440 64.633 63.200 -0.013 0.000 0.969 301 S HN 0.398 nan 8.310 nan 0.000 0.471 302 A N 4.778 127.554 122.820 -0.073 0.000 1.948 302 A HA 0.003 4.323 4.320 -0.001 0.000 0.220 302 A C 2.131 179.687 177.584 -0.047 0.000 1.177 302 A CA 1.984 53.987 52.037 -0.056 0.000 0.636 302 A CB -1.351 17.637 19.000 -0.020 0.000 0.815 302 A HN 0.981 nan 8.150 nan 0.000 0.449 303 G N -0.604 108.174 108.800 -0.037 0.000 2.479 303 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.220 303 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.220 303 G C 1.185 176.056 174.900 -0.047 0.000 1.115 303 G CA 0.961 46.044 45.100 -0.028 0.000 0.757 303 G HN 0.484 nan 8.290 nan 0.000 0.560 304 L N 0.293 121.461 121.223 -0.093 0.000 2.700 304 L HA 0.236 4.576 4.340 -0.001 0.000 0.234 304 L C 0.495 177.323 176.870 -0.069 0.000 1.156 304 L CA -0.181 54.593 54.840 -0.111 0.000 0.946 304 L CB 0.423 42.336 42.059 -0.244 0.000 1.216 304 L HN -0.031 nan 8.230 nan 0.000 0.493 305 D N 0.991 121.365 120.400 -0.043 0.000 2.994 305 D HA 0.042 4.681 4.640 -0.001 0.000 0.240 305 D C -0.871 175.482 176.300 0.088 0.000 1.195 305 D CA -0.050 53.937 54.000 -0.022 0.000 0.957 305 D CB 0.041 40.815 40.800 -0.043 0.000 1.105 305 D HN -0.029 nan 8.370 nan 0.000 0.477 306 F N 2.158 122.065 119.950 -0.072 0.000 2.427 306 F HA 0.359 4.885 4.527 -0.001 0.000 0.348 306 F C -1.722 174.061 175.800 -0.029 0.000 1.125 306 F CA -2.645 55.327 58.000 -0.047 0.000 0.989 306 F CB 1.828 40.802 39.000 -0.043 0.000 1.165 306 F HN -0.099 nan 8.300 nan 0.000 0.442 307 P HA -0.083 nan 4.420 nan 0.000 0.229 307 P C 0.199 177.199 177.300 -0.499 0.000 1.150 307 P CA 0.910 63.740 63.100 -0.449 0.000 0.765 307 P CB 0.527 31.951 31.700 -0.461 0.000 0.783 308 S N -1.858 113.376 115.700 -0.777 0.000 3.081 308 S HA 0.654 5.124 4.470 -0.001 0.000 0.316 308 S C -1.223 173.366 174.600 -0.018 0.000 1.089 308 S CA -0.632 57.360 58.200 -0.347 0.000 0.897 308 S CB 1.393 64.495 63.200 -0.164 0.000 1.358 308 S HN -0.117 nan 8.310 nan 0.000 0.678 309 V N 0.095 120.118 119.914 0.181 0.000 3.178 309 V HA 0.714 4.834 4.120 -0.001 0.000 0.302 309 V C 0.080 176.318 176.094 0.240 0.000 1.262 309 V CA -0.009 62.427 62.300 0.226 0.000 1.030 309 V CB 1.389 33.214 31.823 0.003 0.000 1.074 309 V HN 1.152 nan 8.190 nan 0.000 0.438 310 G N 4.415 113.355 108.800 0.232 0.000 2.353 310 G HA2 0.323 4.283 3.960 -0.001 0.000 0.239 310 G HA3 0.323 4.283 3.960 -0.001 0.000 0.239 310 G C -1.199 173.743 174.900 0.069 0.000 1.295 310 G CA -0.043 45.164 45.100 0.178 0.000 0.884 310 G HN 0.699 nan 8.290 nan 0.000 0.537 311 P HA -0.209 nan 4.420 nan 0.000 0.218 311 P C 1.422 178.652 177.300 -0.116 0.000 1.148 311 P CA 1.203 64.348 63.100 0.075 0.000 0.822 311 P CB 0.242 32.121 31.700 0.298 0.000 0.784 312 Q N -1.098 118.365 119.800 -0.562 0.000 2.167 312 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 312 Q C 2.319 178.160 176.000 -0.266 0.000 0.970 312 Q CA 1.169 56.508 55.803 -0.774 0.000 0.855 312 Q CB -0.317 27.698 28.738 -1.204 0.000 0.911 312 Q HN 0.364 nan 8.270 nan 0.000 0.438 313 H N -0.588 118.407 119.070 -0.125 0.000 2.357 313 H HA -0.043 4.512 4.556 -0.001 0.000 0.301 313 H C 1.975 177.143 175.328 -0.267 0.000 1.082 313 H CA 1.376 57.378 56.048 -0.077 0.000 1.342 313 H CB -0.184 29.486 29.762 -0.153 0.000 1.389 313 H HN 0.440 nan 8.280 nan 0.000 0.511 314 A N 0.820 123.466 122.820 -0.290 0.000 1.940 314 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 314 A C 2.302 179.648 177.584 -0.397 0.000 1.176 314 A CA 1.637 53.281 52.037 -0.655 0.000 0.631 314 A CB -0.928 17.255 19.000 -1.363 0.000 0.814 314 A HN 0.477 nan 8.150 nan 0.000 0.446 315 Y N 0.360 120.593 120.300 -0.111 0.000 2.184 315 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 315 Y C 1.929 177.937 175.900 0.179 0.000 1.129 315 Y CA 1.601 59.863 58.100 0.271 0.000 1.144 315 Y CB -0.407 38.293 38.460 0.400 0.000 0.995 315 Y HN 0.190 nan 8.280 nan 0.000 0.513 316 L N 0.461 121.684 121.223 0.001 0.000 2.079 316 L HA -0.262 4.078 4.340 -0.001 0.000 0.210 316 L C 2.271 179.148 176.870 0.010 0.000 1.081 316 L CA 1.843 56.664 54.840 -0.033 0.000 0.752 316 L CB -0.709 41.446 42.059 0.160 0.000 0.896 316 L HN 0.325 nan 8.230 nan 0.000 0.433 317 N N -0.102 118.656 118.700 0.097 0.000 2.106 317 N HA -0.195 4.545 4.740 -0.001 0.000 0.188 317 N C 2.063 177.586 175.510 0.022 0.000 1.029 317 N CA 1.626 54.752 53.050 0.127 0.000 0.848 317 N CB -0.097 38.407 38.487 0.028 0.000 1.007 317 N HN 0.307 nan 8.380 nan 0.000 0.423 318 S N 0.644 116.346 115.700 0.003 0.000 2.383 318 S HA -0.186 4.284 4.470 -0.001 0.000 0.229 318 S C 1.955 176.543 174.600 -0.020 0.000 1.030 318 S CA 1.386 59.617 58.200 0.050 0.000 1.002 318 S CB -1.033 62.298 63.200 0.220 0.000 0.829 318 S HN 0.588 nan 8.310 nan 0.000 0.467 319 I N -2.390 118.096 120.570 -0.139 0.000 3.793 319 I HA 0.506 4.675 4.170 -0.001 0.000 0.315 319 I C 1.491 177.563 176.117 -0.074 0.000 1.275 319 I CA 0.241 61.463 61.300 -0.129 0.000 1.214 319 I CB -0.781 37.070 38.000 -0.248 0.000 1.018 319 I HN 0.420 nan 8.210 nan 0.000 0.439 320 G N 2.490 111.260 108.800 -0.050 0.000 2.148 320 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.254 320 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.254 320 G C 0.969 175.841 174.900 -0.047 0.000 0.981 320 G CA 0.667 45.749 45.100 -0.031 0.000 0.670 320 G HN 0.519 nan 8.290 nan 0.000 0.528 321 R N 0.624 121.087 120.500 -0.062 0.000 2.093 321 R HA 0.542 4.881 4.340 -0.001 0.000 0.224 321 R C 1.389 177.622 176.300 -0.112 0.000 1.101 321 R CA 2.188 58.247 56.100 -0.069 0.000 0.979 321 R CB -0.259 30.008 30.300 -0.055 0.000 0.877 321 R HN 1.142 nan 8.270 nan 0.000 0.441 322 A N -0.032 122.734 122.820 -0.089 0.000 2.374 322 A HA 0.569 4.889 4.320 -0.001 0.000 0.317 322 A C -1.505 175.971 177.584 -0.181 0.000 1.094 322 A CA -0.859 51.047 52.037 -0.218 0.000 0.765 322 A CB 1.160 20.044 19.000 -0.194 0.000 1.268 322 A HN 0.274 nan 8.150 nan 0.000 0.438 323 D N 0.464 120.639 120.400 -0.374 0.000 2.362 323 D HA 0.518 5.158 4.640 -0.001 0.000 0.247 323 D C -1.520 174.476 176.300 -0.506 0.000 1.050 323 D CA 0.420 54.267 54.000 -0.255 0.000 0.839 323 D CB 1.507 42.208 40.800 -0.164 0.000 1.283 323 D HN 0.414 nan 8.370 nan 0.000 0.477 324 Y N 0.115 120.378 120.300 -0.062 0.000 2.393 324 Y HA 0.446 4.995 4.550 -0.001 0.000 0.341 324 Y C 0.584 176.422 175.900 -0.104 0.000 0.988 324 Y CA -0.867 57.188 58.100 -0.075 0.000 1.078 324 Y CB 1.828 40.250 38.460 -0.064 0.000 1.203 324 Y HN 0.147 nan 8.280 nan 0.000 0.453 325 V N -1.105 118.789 119.914 -0.033 0.000 3.119 325 V HA 0.962 5.082 4.120 -0.001 0.000 0.311 325 V C -0.596 175.493 176.094 -0.009 0.000 1.259 325 V CA -1.032 61.230 62.300 -0.063 0.000 1.067 325 V CB 1.705 33.378 31.823 -0.249 0.000 1.123 325 V HN 0.760 nan 8.190 nan 0.000 0.463 326 S N 0.406 116.125 115.700 0.030 0.000 2.569 326 S HA 0.870 5.340 4.470 -0.001 0.000 0.280 326 S C -1.256 173.404 174.600 0.100 0.000 1.111 326 S CA -0.717 57.525 58.200 0.070 0.000 0.887 326 S CB 1.985 65.231 63.200 0.077 0.000 1.095 326 S HN 0.882 nan 8.310 nan 0.000 0.476 327 I N 2.579 123.238 120.570 0.149 0.000 2.533 327 I HA 0.403 4.573 4.170 -0.001 0.000 0.290 327 I C 0.727 176.926 176.117 0.137 0.000 1.056 327 I CA -0.173 61.211 61.300 0.140 0.000 1.057 327 I CB 2.123 40.206 38.000 0.138 0.000 1.240 327 I HN 1.078 nan 8.210 nan 0.000 0.423 328 T N 0.645 115.239 114.554 0.067 0.000 2.816 328 T HA 0.200 4.550 4.350 -0.001 0.000 0.282 328 T C 0.877 175.581 174.700 0.007 0.000 0.993 328 T CA -0.408 61.733 62.100 0.068 0.000 0.994 328 T CB 1.193 70.103 68.868 0.069 0.000 1.025 328 T HN 0.444 nan 8.240 nan 0.000 0.529 329 D N 0.534 120.964 120.400 0.051 0.000 2.116 329 D HA -0.103 4.536 4.640 -0.001 0.000 0.193 329 D C 1.722 178.012 176.300 -0.016 0.000 0.998 329 D CA 1.381 55.393 54.000 0.020 0.000 0.836 329 D CB -0.328 40.523 40.800 0.085 0.000 0.951 329 D HN 0.610 nan 8.370 nan 0.000 0.449 330 D N 0.426 120.841 120.400 0.024 0.000 2.144 330 D HA -0.100 4.540 4.640 -0.001 0.000 0.200 330 D C 1.949 178.243 176.300 -0.010 0.000 0.978 330 D CA 0.664 54.673 54.000 0.015 0.000 0.833 330 D CB -0.186 40.636 40.800 0.036 0.000 0.961 330 D HN 0.409 nan 8.370 nan 0.000 0.470 331 E N 0.555 120.741 120.200 -0.024 0.000 2.072 331 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 331 E C 2.087 178.640 176.600 -0.077 0.000 0.985 331 E CA 0.909 57.291 56.400 -0.032 0.000 0.801 331 E CB -0.007 29.684 29.700 -0.016 0.000 0.750 331 E HN 0.179 nan 8.360 nan 0.000 0.452 332 A N 1.117 123.820 122.820 -0.195 0.000 1.930 332 A HA -0.129 4.191 4.320 -0.001 0.000 0.217 332 A C 2.173 179.714 177.584 -0.072 0.000 1.175 332 A CA 0.895 52.766 52.037 -0.277 0.000 0.627 332 A CB -0.548 18.001 19.000 -0.751 0.000 0.815 332 A HN 0.120 nan 8.150 nan 0.000 0.443 333 L N -0.613 120.576 121.223 -0.056 0.000 2.046 333 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 333 L C 2.763 179.687 176.870 0.090 0.000 1.077 333 L CA 1.657 56.495 54.840 -0.003 0.000 0.747 333 L CB -0.385 41.655 42.059 -0.031 0.000 0.896 333 L HN 0.498 nan 8.230 nan 0.000 0.432 334 E N 0.576 120.809 120.200 0.055 0.000 2.077 334 E HA -0.233 4.117 4.350 -0.001 0.000 0.193 334 E C 2.146 178.801 176.600 0.092 0.000 0.989 334 E CA 1.428 57.870 56.400 0.070 0.000 0.800 334 E CB 0.086 29.810 29.700 0.040 0.000 0.746 334 E HN 0.437 nan 8.360 nan 0.000 0.452 335 A N 0.713 123.579 122.820 0.076 0.000 1.902 335 A HA -0.176 4.144 4.320 -0.001 0.000 0.217 335 A C 2.098 179.749 177.584 0.112 0.000 1.181 335 A CA 1.348 53.429 52.037 0.074 0.000 0.623 335 A CB -0.986 18.043 19.000 0.049 0.000 0.818 335 A HN 0.436 nan 8.150 nan 0.000 0.443 336 F N 0.905 120.853 119.950 -0.003 0.000 2.069 336 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 336 F C 2.160 177.967 175.800 0.012 0.000 1.113 336 F CA 2.346 60.350 58.000 0.008 0.000 1.214 336 F CB -0.218 38.786 39.000 0.006 0.000 0.978 336 F HN 0.136 nan 8.300 nan 0.000 0.474 337 K N -0.574 120.003 120.400 0.295 0.000 2.057 337 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 337 K C 1.994 178.607 176.600 0.022 0.000 1.049 337 K CA 1.943 58.323 56.287 0.155 0.000 0.931 337 K CB -0.630 31.966 32.500 0.160 0.000 0.714 337 K HN 0.260 nan 8.250 nan 0.000 0.440 338 T N 1.850 116.440 114.554 0.060 0.000 2.746 338 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 338 T C 1.728 176.469 174.700 0.067 0.000 1.039 338 T CA 1.035 63.200 62.100 0.108 0.000 1.142 338 T CB -0.179 68.766 68.868 0.129 0.000 0.866 338 T HN 0.066 nan 8.240 nan 0.000 0.444 339 L N 0.632 121.844 121.223 -0.019 0.000 2.056 339 L HA -0.009 4.331 4.340 -0.001 0.000 0.207 339 L C 2.521 179.321 176.870 -0.118 0.000 1.078 339 L CA 1.440 56.245 54.840 -0.058 0.000 0.749 339 L CB -0.792 41.208 42.059 -0.099 0.000 0.901 339 L HN 0.316 nan 8.230 nan 0.000 0.433 340 C N -0.505 118.671 119.300 -0.207 0.000 2.413 340 C HA -0.183 4.276 4.460 -0.001 0.000 0.277 340 C C 3.189 178.085 174.990 -0.157 0.000 1.228 340 C CA 1.470 60.362 59.018 -0.211 0.000 1.731 340 C CB -1.505 26.085 27.740 -0.249 0.000 2.042 340 C HN 0.657 nan 8.230 nan 0.000 0.468 341 R N -0.327 120.059 120.500 -0.190 0.000 2.090 341 R HA -0.090 4.250 4.340 -0.001 0.000 0.228 341 R C 1.799 177.862 176.300 -0.395 0.000 1.110 341 R CA 1.818 57.735 56.100 -0.306 0.000 0.973 341 R CB -1.312 28.735 30.300 -0.420 0.000 0.869 341 R HN 0.784 nan 8.270 nan 0.000 0.440 342 H N -0.695 118.348 119.070 -0.044 0.000 2.595 342 H HA 0.203 4.758 4.556 -0.001 0.000 0.265 342 H C 0.656 175.956 175.328 -0.047 0.000 0.953 342 H CA 0.658 56.681 56.048 -0.041 0.000 1.197 342 H CB 1.159 30.897 29.762 -0.039 0.000 1.438 342 H HN 0.487 nan 8.280 nan 0.000 0.531 343 E N -0.479 119.737 120.200 0.028 0.000 2.606 343 E HA 0.153 4.503 4.350 -0.001 0.000 0.224 343 E C 1.141 177.722 176.600 -0.031 0.000 0.930 343 E CA 0.458 56.857 56.400 -0.002 0.000 1.125 343 E CB 1.208 30.902 29.700 -0.009 0.000 1.123 343 E HN 0.448 nan 8.360 nan 0.000 0.522 344 G N 2.235 111.003 108.800 -0.054 0.000 2.176 344 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.252 344 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.252 344 G C 0.200 175.060 174.900 -0.066 0.000 1.024 344 G CA 0.512 45.576 45.100 -0.060 0.000 0.755 344 G HN 0.240 nan 8.290 nan 0.000 0.507 345 I N 0.446 120.965 120.570 -0.086 0.000 2.436 345 I HA 0.444 4.614 4.170 -0.001 0.000 0.289 345 I C 0.394 176.412 176.117 -0.165 0.000 1.010 345 I CA -1.080 60.165 61.300 -0.091 0.000 1.098 345 I CB 1.766 39.728 38.000 -0.063 0.000 1.266 345 I HN -0.070 nan 8.210 nan 0.000 0.434 346 I N 8.438 128.910 120.570 -0.164 0.000 2.291 346 I HA 0.282 4.452 4.170 -0.001 0.000 0.290 346 I C -2.159 173.847 176.117 -0.184 0.000 1.050 346 I CA -1.672 59.461 61.300 -0.279 0.000 1.245 346 I CB 0.918 38.823 38.000 -0.159 0.000 1.405 346 I HN 0.247 nan 8.210 nan 0.000 0.478 347 P HA 0.283 nan 4.420 nan 0.000 0.284 347 P C -0.527 176.867 177.300 0.158 0.000 1.258 347 P CA -0.415 62.667 63.100 -0.030 0.000 0.824 347 P CB 1.576 33.257 31.700 -0.032 0.000 1.038 348 A N 2.660 125.577 122.820 0.160 0.000 2.466 348 A HA 0.100 4.419 4.320 -0.001 0.000 0.238 348 A C 1.664 179.399 177.584 0.252 0.000 1.074 348 A CA -0.231 51.924 52.037 0.197 0.000 0.774 348 A CB -0.625 18.453 19.000 0.130 0.000 1.015 348 A HN 0.650 nan 8.150 nan 0.000 0.498 349 L N 0.407 121.763 121.223 0.222 0.000 2.201 349 L HA -0.163 4.177 4.340 -0.001 0.000 0.212 349 L C 2.275 179.303 176.870 0.263 0.000 1.105 349 L CA 1.382 56.344 54.840 0.203 0.000 0.775 349 L CB -0.388 41.716 42.059 0.074 0.000 0.913 349 L HN 0.867 nan 8.230 nan 0.000 0.440 350 E N -0.188 120.115 120.200 0.173 0.000 2.031 350 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 350 E C 2.285 178.986 176.600 0.168 0.000 0.994 350 E CA 1.637 58.105 56.400 0.114 0.000 0.800 350 E CB -0.171 29.552 29.700 0.038 0.000 0.752 350 E HN 0.268 nan 8.360 nan 0.000 0.447 351 S N 0.428 116.211 115.700 0.137 0.000 2.399 351 S HA -0.132 4.337 4.470 -0.001 0.000 0.231 351 S C 2.032 176.719 174.600 0.144 0.000 1.022 351 S CA 1.012 59.279 58.200 0.112 0.000 0.983 351 S CB -0.253 63.000 63.200 0.088 0.000 0.803 351 S HN 0.117 nan 8.310 nan 0.000 0.480 352 S N 0.927 116.738 115.700 0.186 0.000 2.419 352 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 352 S C 1.535 176.192 174.600 0.095 0.000 1.019 352 S CA 1.140 59.429 58.200 0.149 0.000 0.982 352 S CB -0.344 62.972 63.200 0.193 0.000 0.789 352 S HN 0.599 nan 8.310 nan 0.000 0.490 353 H N 1.362 120.471 119.070 0.064 0.000 2.357 353 H HA 0.139 4.695 4.556 -0.000 0.000 0.301 353 H C 2.316 177.687 175.328 0.071 0.000 1.082 353 H CA 1.298 57.380 56.048 0.057 0.000 1.342 353 H CB -0.450 29.330 29.762 0.030 0.000 1.389 353 H HN 0.411 nan 8.280 nan 0.000 0.511 354 A N 0.507 123.438 122.820 0.184 0.000 1.898 354 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 354 A C 2.258 179.917 177.584 0.125 0.000 1.181 354 A CA 1.390 53.508 52.037 0.135 0.000 0.620 354 A CB -0.745 18.307 19.000 0.087 0.000 0.819 354 A HN 0.345 nan 8.150 nan 0.000 0.442 355 L N -0.123 121.157 121.223 0.095 0.000 2.046 355 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 355 L C 2.627 179.530 176.870 0.054 0.000 1.077 355 L CA 2.134 57.013 54.840 0.065 0.000 0.747 355 L CB -0.749 41.340 42.059 0.051 0.000 0.896 355 L HN 0.339 nan 8.230 nan 0.000 0.432 356 A N -1.326 121.530 122.820 0.059 0.000 1.940 356 A HA -0.322 3.998 4.320 -0.001 0.000 0.219 356 A C 2.282 179.896 177.584 0.051 0.000 1.176 356 A CA 1.950 54.010 52.037 0.037 0.000 0.631 356 A CB -1.038 17.966 19.000 0.007 0.000 0.814 356 A HN 0.732 nan 8.150 nan 0.000 0.446 357 H N -0.378 118.705 119.070 0.021 0.000 2.395 357 H HA 0.180 4.736 4.556 -0.001 0.000 0.299 357 H C 2.141 177.475 175.328 0.010 0.000 1.070 357 H CA 1.521 57.581 56.048 0.020 0.000 1.356 357 H CB -0.212 29.567 29.762 0.029 0.000 1.401 357 H HN 0.379 nan 8.280 nan 0.000 0.524 358 A N 0.352 123.153 122.820 -0.032 0.000 1.933 358 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 358 A C 2.175 179.695 177.584 -0.106 0.000 1.175 358 A CA 1.377 53.371 52.037 -0.072 0.000 0.628 358 A CB -0.684 18.318 19.000 0.004 0.000 0.814 358 A HN 0.396 nan 8.150 nan 0.000 0.444 359 L N -0.064 121.115 121.223 -0.073 0.000 2.083 359 L HA -0.124 4.215 4.340 -0.001 0.000 0.209 359 L C 2.352 179.165 176.870 -0.096 0.000 1.083 359 L CA 2.210 57.010 54.840 -0.066 0.000 0.752 359 L CB -0.789 41.250 42.059 -0.034 0.000 0.899 359 L HN 0.514 nan 8.230 nan 0.000 0.433 360 K N -0.968 119.348 120.400 -0.141 0.000 2.057 360 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 360 K C 2.118 178.609 176.600 -0.181 0.000 1.050 360 K CA 1.235 57.431 56.287 -0.151 0.000 0.935 360 K CB -0.048 32.351 32.500 -0.168 0.000 0.715 360 K HN 0.190 nan 8.250 nan 0.000 0.439 361 M N 0.426 119.861 119.600 -0.274 0.000 2.149 361 M HA -0.190 4.289 4.480 -0.001 0.000 0.261 361 M C 2.379 178.612 176.300 -0.112 0.000 1.064 361 M CA 1.626 56.806 55.300 -0.200 0.000 1.102 361 M CB -0.178 32.296 32.600 -0.209 0.000 1.369 361 M HN 0.334 nan 8.290 nan 0.000 0.408 362 M N 0.111 119.651 119.600 -0.101 0.000 2.098 362 M HA -0.162 4.317 4.480 -0.001 0.000 0.262 362 M C 2.128 178.391 176.300 -0.061 0.000 1.072 362 M CA 1.787 57.045 55.300 -0.070 0.000 1.133 362 M CB -0.104 32.456 32.600 -0.066 0.000 1.344 362 M HN 0.049 nan 8.290 nan 0.000 0.414 363 R N 0.221 120.684 120.500 -0.063 0.000 2.096 363 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 363 R C 1.987 178.262 176.300 -0.042 0.000 1.127 363 R CA 1.834 57.904 56.100 -0.050 0.000 0.968 363 R CB -0.361 29.912 30.300 -0.045 0.000 0.861 363 R HN 0.584 nan 8.270 nan 0.000 0.440 364 E N 0.427 120.598 120.200 -0.048 0.000 2.150 364 E HA -0.145 4.205 4.350 -0.001 0.000 0.193 364 E C 0.272 176.854 176.600 -0.031 0.000 0.985 364 E CA 0.850 57.228 56.400 -0.036 0.000 0.814 364 E CB 0.215 29.891 29.700 -0.039 0.000 0.752 364 E HN 0.397 nan 8.360 nan 0.000 0.466 365 Q N -0.031 119.748 119.800 -0.036 0.000 3.300 365 Q HA 0.126 4.466 4.340 -0.001 0.000 0.271 365 Q C -2.163 173.818 176.000 -0.031 0.000 0.926 365 Q CA -1.190 54.595 55.803 -0.029 0.000 0.788 365 Q CB 1.387 30.109 28.738 -0.027 0.000 1.385 365 Q HN 0.063 nan 8.270 nan 0.000 0.424 366 P HA -0.168 nan 4.420 nan 0.000 0.221 366 P C 0.297 177.581 177.300 -0.027 0.000 1.145 366 P CA 1.221 64.302 63.100 -0.032 0.000 0.795 366 P CB 0.536 32.217 31.700 -0.031 0.000 0.775 367 E N -0.608 119.579 120.200 -0.022 0.000 2.476 367 E HA 0.098 4.448 4.350 -0.001 0.000 0.196 367 E C 0.610 177.200 176.600 -0.017 0.000 1.029 367 E CA -0.056 56.333 56.400 -0.019 0.000 0.896 367 E CB -0.155 29.536 29.700 -0.015 0.000 1.012 367 E HN 0.232 nan 8.360 nan 0.000 0.475 368 K N 1.617 122.005 120.400 -0.020 0.000 2.258 368 K HA 0.088 4.408 4.320 -0.001 0.000 0.284 368 K C -0.359 176.230 176.600 -0.017 0.000 1.051 368 K CA -0.273 56.004 56.287 -0.018 0.000 0.923 368 K CB 0.597 33.084 32.500 -0.021 0.000 1.046 368 K HN -0.067 nan 8.250 nan 0.000 0.474 369 E N 4.645 124.837 120.200 -0.013 0.000 2.257 369 E HA -0.011 4.339 4.350 -0.001 0.000 0.278 369 E C -1.214 175.380 176.600 -0.010 0.000 1.049 369 E CA -0.161 56.233 56.400 -0.010 0.000 0.876 369 E CB 0.572 30.269 29.700 -0.006 0.000 1.035 369 E HN 0.614 nan 8.360 nan 0.000 0.419 370 Q N 3.707 123.502 119.800 -0.008 0.000 2.320 370 Q HA 0.347 4.687 4.340 -0.001 0.000 0.272 370 Q C -1.707 174.296 176.000 0.005 0.000 1.023 370 Q CA -1.053 54.746 55.803 -0.007 0.000 0.855 370 Q CB 1.165 29.893 28.738 -0.017 0.000 1.367 370 Q HN 0.461 nan 8.270 nan 0.000 0.406 371 L N 3.807 125.037 121.223 0.012 0.000 2.262 371 L HA 0.544 4.883 4.340 -0.001 0.000 0.288 371 L C -1.779 175.108 176.870 0.028 0.000 1.035 371 L CA -0.301 54.565 54.840 0.043 0.000 0.820 371 L CB 0.908 42.993 42.059 0.044 0.000 1.204 371 L HN 0.728 nan 8.230 nan 0.000 0.424 372 L N 5.463 126.719 121.223 0.055 0.000 2.342 372 L HA 0.764 5.104 4.340 -0.001 0.000 0.271 372 L C -0.883 176.037 176.870 0.083 0.000 1.008 372 L CA -1.105 53.757 54.840 0.036 0.000 0.818 372 L CB 2.165 44.236 42.059 0.020 0.000 1.296 372 L HN 0.217 nan 8.230 nan 0.000 0.427 373 V N 2.532 122.471 119.914 0.043 0.000 2.531 373 V HA 0.428 4.548 4.120 -0.001 0.000 0.301 373 V C -0.265 175.866 176.094 0.063 0.000 1.034 373 V CA -0.618 61.726 62.300 0.073 0.000 0.865 373 V CB 2.384 34.221 31.823 0.025 0.000 0.995 373 V HN 0.435 nan 8.190 nan 0.000 0.424 374 V N 3.691 123.653 119.914 0.078 0.000 2.483 374 V HA 0.408 4.528 4.120 -0.001 0.000 0.295 374 V C 0.071 176.205 176.094 0.066 0.000 1.035 374 V CA -0.710 61.631 62.300 0.070 0.000 0.896 374 V CB 2.000 33.860 31.823 0.062 0.000 0.986 374 V HN 0.896 nan 8.190 nan 0.000 0.447 375 N N 3.828 122.559 118.700 0.051 0.000 2.415 375 N HA 0.198 4.938 4.740 -0.001 0.000 0.246 375 N C -0.658 174.866 175.510 0.024 0.000 1.078 375 N CA -0.297 52.773 53.050 0.033 0.000 0.942 375 N CB 0.773 39.256 38.487 -0.007 0.000 1.140 375 N HN 0.554 nan 8.380 nan 0.000 0.501 376 L N 3.830 125.077 121.223 0.040 0.000 2.387 376 L HA 0.169 4.509 4.340 -0.001 0.000 0.267 376 L C 1.380 178.276 176.870 0.044 0.000 1.197 376 L CA 0.172 55.038 54.840 0.042 0.000 1.070 376 L CB -0.467 41.618 42.059 0.043 0.000 1.349 376 L HN 0.678 nan 8.230 nan 0.000 0.422 377 S N 1.196 116.911 115.700 0.026 0.000 2.440 377 S HA 0.107 4.576 4.470 -0.001 0.000 0.238 377 S C 0.907 175.592 174.600 0.143 0.000 1.010 377 S CA 0.516 58.744 58.200 0.047 0.000 0.972 377 S CB -0.369 62.793 63.200 -0.064 0.000 0.774 377 S HN 0.699 nan 8.310 nan 0.000 0.501 378 G N 0.622 109.484 108.800 0.102 0.000 2.576 378 G HA2 0.544 4.503 3.960 -0.001 0.000 0.290 378 G HA3 0.544 4.503 3.960 -0.001 0.000 0.290 378 G C -1.384 173.559 174.900 0.073 0.000 1.442 378 G CA -1.284 43.872 45.100 0.094 0.000 0.792 378 G HN 0.473 nan 8.290 nan 0.000 0.491 379 R N -1.026 119.509 120.500 0.059 0.000 2.528 379 R HA 0.655 4.995 4.340 -0.001 0.000 0.271 379 R C 0.671 177.022 176.300 0.085 0.000 1.056 379 R CA -0.116 56.015 56.100 0.051 0.000 1.117 379 R CB 1.515 31.833 30.300 0.031 0.000 1.085 379 R HN 0.704 nan 8.270 nan 0.000 0.530 380 G N 0.434 109.300 108.800 0.109 0.000 3.502 380 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.267 380 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.267 380 G C 0.297 175.317 174.900 0.200 0.000 1.090 380 G CA -0.325 44.905 45.100 0.216 0.000 0.795 380 G HN 0.737 nan 8.290 nan 0.000 0.535 381 D N 1.953 122.420 120.400 0.112 0.000 2.133 381 D HA -0.172 4.468 4.640 -0.001 0.000 0.195 381 D C 2.375 178.727 176.300 0.086 0.000 0.997 381 D CA 1.280 55.334 54.000 0.089 0.000 0.840 381 D CB 0.116 40.947 40.800 0.050 0.000 0.947 381 D HN 0.604 nan 8.370 nan 0.000 0.452 382 K N 0.629 121.075 120.400 0.075 0.000 2.360 382 K HA -0.113 4.207 4.320 -0.001 0.000 0.201 382 K C 0.820 177.454 176.600 0.056 0.000 1.046 382 K CA 1.193 57.514 56.287 0.057 0.000 0.945 382 K CB 0.168 32.695 32.500 0.046 0.000 0.750 382 K HN 0.002 nan 8.250 nan 0.000 0.464 383 D N 0.366 120.815 120.400 0.081 0.000 2.369 383 D HA 0.063 4.702 4.640 -0.001 0.000 0.211 383 D C 1.505 177.801 176.300 -0.005 0.000 1.077 383 D CA 0.014 54.028 54.000 0.023 0.000 0.842 383 D CB 0.173 40.971 40.800 -0.003 0.000 0.947 383 D HN 0.113 nan 8.370 nan 0.000 0.509 384 I N 1.460 122.080 120.570 0.083 0.000 2.151 384 I HA -0.313 3.856 4.170 -0.001 0.000 0.243 384 I C 2.871 179.025 176.117 0.061 0.000 1.080 384 I CA 1.384 62.742 61.300 0.095 0.000 1.339 384 I CB -0.919 37.137 38.000 0.095 0.000 1.039 384 I HN 0.062 nan 8.210 nan 0.000 0.409 385 F N -0.304 119.674 119.950 0.047 0.000 2.113 385 F HA -0.232 4.295 4.527 -0.001 0.000 0.297 385 F C 2.765 178.603 175.800 0.063 0.000 1.103 385 F CA 2.248 60.289 58.000 0.069 0.000 1.248 385 F CB -1.822 37.205 39.000 0.045 0.000 0.999 385 F HN 0.185 nan 8.300 nan 0.000 0.475 386 T N -0.422 114.138 114.554 0.010 0.000 2.652 386 T HA -0.181 4.169 4.350 -0.001 0.000 0.267 386 T C 2.136 176.805 174.700 -0.052 0.000 1.039 386 T CA 1.908 63.996 62.100 -0.021 0.000 1.153 386 T CB -0.818 68.022 68.868 -0.048 0.000 0.863 386 T HN 0.310 nan 8.240 nan 0.000 0.428 387 V N 0.773 120.614 119.914 -0.121 0.000 2.427 387 V HA -0.168 3.952 4.120 -0.001 0.000 0.248 387 V C 2.256 178.331 176.094 -0.032 0.000 1.051 387 V CA 1.957 64.155 62.300 -0.171 0.000 1.048 387 V CB -0.711 30.862 31.823 -0.416 0.000 0.666 387 V HN 0.554 nan 8.190 nan 0.000 0.456 388 H N 0.927 119.966 119.070 -0.053 0.000 2.293 388 H HA -0.164 4.392 4.556 -0.001 0.000 0.300 388 H C 2.088 177.409 175.328 -0.013 0.000 1.082 388 H CA 2.191 58.231 56.048 -0.014 0.000 1.308 388 H CB -0.239 29.524 29.762 0.002 0.000 1.375 388 H HN 0.395 nan 8.280 nan 0.000 0.495 389 D N 0.164 120.523 120.400 -0.068 0.000 2.117 389 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 389 D C 2.484 178.718 176.300 -0.109 0.000 0.987 389 D CA 1.422 55.354 54.000 -0.114 0.000 0.829 389 D CB -0.212 40.578 40.800 -0.017 0.000 0.961 389 D HN 0.477 nan 8.370 nan 0.000 0.460 390 I N 0.815 121.343 120.570 -0.070 0.000 2.113 390 I HA -0.257 3.913 4.170 -0.001 0.000 0.238 390 I C 2.535 178.612 176.117 -0.067 0.000 1.070 390 I CA 0.847 62.116 61.300 -0.051 0.000 1.332 390 I CB -0.320 37.658 38.000 -0.036 0.000 1.044 390 I HN -0.037 nan 8.210 nan 0.000 0.402 391 L N 0.460 121.635 121.223 -0.080 0.000 2.127 391 L HA -0.244 4.095 4.340 -0.001 0.000 0.211 391 L C 2.584 179.392 176.870 -0.103 0.000 1.089 391 L CA 1.141 55.940 54.840 -0.069 0.000 0.757 391 L CB -0.618 41.414 42.059 -0.045 0.000 0.899 391 L HN 0.216 nan 8.230 nan 0.000 0.434 392 K N 0.591 120.881 120.400 -0.184 0.000 1.987 392 K HA -0.188 4.132 4.320 -0.001 0.000 0.216 392 K C 1.993 178.532 176.600 -0.101 0.000 1.051 392 K CA 1.965 58.137 56.287 -0.192 0.000 0.942 392 K CB -0.499 31.839 32.500 -0.270 0.000 0.722 392 K HN 0.235 nan 8.250 nan 0.000 0.444 393 A N -0.653 122.118 122.820 -0.081 0.000 1.821 393 A HA 0.309 4.629 4.320 -0.001 0.000 0.215 393 A C 1.325 178.886 177.584 -0.039 0.000 1.214 393 A CA 2.447 54.454 52.037 -0.050 0.000 0.608 393 A CB -0.609 18.367 19.000 -0.040 0.000 0.862 393 A HN 0.582 nan 8.150 nan 0.000 0.448 394 R N 0.000 120.480 120.500 -0.033 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 394 R CA 0.000 nan 56.100 nan 0.000 0.921 394 R CB 0.000 nan 30.300 nan 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535