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 2nxv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKPVPTYVQD KDESTLMFSV CSLVRDQAKY DRLLESFERF GFTPDKAEFL DATA SEQUENCE AADNREGNQF HGFSWHKQML PRCKGRYVIF CHEDVELVDR GYDDLVAAIE DATA SEQUENCE ALEEADPKWL VAGVAGSPWR PLNHSVTAQA LHISDVFGND RRRGNVPCRV DATA SEQUENCE ESLDECFLLM RRLKPVLNSY DMQGFHYYGA DLCLQAEFLG GRAYAIDFHL DATA SEQUENCE HHYGRAIADE NFHRLRQEMA QKYRRWFPGR ILHCVTGRVA LGGGWYEAR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 K N 2.543 122.946 120.400 0.005 0.000 2.368 2 K HA 0.754 5.074 4.320 -0.001 0.000 0.282 2 K C -2.030 174.573 176.600 0.004 0.000 1.035 2 K CA -0.915 55.376 56.287 0.006 0.000 0.973 2 K CB -0.744 31.763 32.500 0.012 0.000 0.957 2 K HN 0.960 nan 8.250 nan 0.000 0.474 3 P HA 0.188 nan 4.420 nan 0.000 0.269 3 P C -0.881 176.415 177.300 -0.006 0.000 1.209 3 P CA -0.541 62.553 63.100 -0.009 0.000 0.776 3 P CB 0.882 32.571 31.700 -0.018 0.000 0.876 4 V N 4.858 124.765 119.914 -0.011 0.000 2.294 4 V HA 0.280 4.399 4.120 -0.001 0.000 0.272 4 V C -1.517 174.550 176.094 -0.045 0.000 1.027 4 V CA -1.222 61.075 62.300 -0.005 0.000 0.823 4 V CB 0.460 32.287 31.823 0.006 0.000 1.030 4 V HN 0.659 nan 8.190 nan 0.000 0.457 5 P HA 0.399 nan 4.420 nan 0.000 0.279 5 P C -0.386 176.754 177.300 -0.266 0.000 1.252 5 P CA -0.310 62.652 63.100 -0.230 0.000 0.811 5 P CB 0.999 32.458 31.700 -0.403 0.000 1.035 6 T N 1.686 116.085 114.554 -0.258 0.000 2.744 6 T HA 0.292 4.641 4.350 -0.001 0.000 0.291 6 T C -0.431 174.091 174.700 -0.295 0.000 0.957 6 T CA 0.042 62.037 62.100 -0.174 0.000 1.002 6 T CB -0.152 68.665 68.868 -0.085 0.000 0.919 6 T HN 0.159 nan 8.240 nan 0.000 0.468 7 Y N 1.985 122.280 120.300 -0.008 0.000 2.336 7 Y HA 0.442 4.991 4.550 -0.001 0.000 0.335 7 Y C 0.324 176.216 175.900 -0.012 0.000 1.046 7 Y CA -0.754 57.340 58.100 -0.010 0.000 1.198 7 Y CB 0.767 39.221 38.460 -0.009 0.000 1.182 7 Y HN 0.283 nan 8.280 nan 0.000 0.502 8 V N 4.759 124.731 119.914 0.096 0.000 2.417 8 V HA 0.331 4.450 4.120 -0.001 0.000 0.291 8 V C -0.270 175.855 176.094 0.052 0.000 1.024 8 V CA -0.978 61.350 62.300 0.047 0.000 0.861 8 V CB 1.305 33.132 31.823 0.007 0.000 0.985 8 V HN 0.645 nan 8.190 nan 0.000 0.436 9 Q N 1.746 121.566 119.800 0.033 0.000 2.195 9 Q HA 0.363 4.703 4.340 -0.001 0.000 0.250 9 Q C -0.485 175.515 176.000 0.001 0.000 0.988 9 Q CA -0.780 55.035 55.803 0.019 0.000 0.911 9 Q CB 1.469 30.215 28.738 0.013 0.000 1.258 9 Q HN 0.727 nan 8.270 nan 0.000 0.475 10 D N 0.775 121.172 120.400 -0.006 0.000 2.558 10 D HA 0.143 4.783 4.640 -0.001 0.000 0.221 10 D C -1.197 175.089 176.300 -0.024 0.000 1.143 10 D CA 0.062 54.052 54.000 -0.017 0.000 1.010 10 D CB -0.031 40.759 40.800 -0.017 0.000 1.068 10 D HN 0.032 nan 8.370 nan 0.000 0.511 11 K N 1.246 121.630 120.400 -0.028 0.000 2.469 11 K HA 0.311 4.630 4.320 -0.001 0.000 0.254 11 K C -0.995 175.577 176.600 -0.047 0.000 0.939 11 K CA -1.022 55.244 56.287 -0.034 0.000 0.812 11 K CB 1.836 34.320 32.500 -0.026 0.000 1.301 11 K HN 0.253 nan 8.250 nan 0.000 0.433 12 D N 1.572 121.936 120.400 -0.059 0.000 2.365 12 D HA 0.102 4.741 4.640 -0.001 0.000 0.237 12 D C 0.161 176.419 176.300 -0.071 0.000 1.190 12 D CA -0.032 53.919 54.000 -0.080 0.000 0.867 12 D CB 0.755 41.492 40.800 -0.104 0.000 1.050 12 D HN 0.556 nan 8.370 nan 0.000 0.491 13 E N 1.466 121.627 120.200 -0.065 0.000 2.474 13 E HA 0.022 4.372 4.350 -0.001 0.000 0.195 13 E C 0.541 177.104 176.600 -0.061 0.000 1.039 13 E CA -0.153 56.215 56.400 -0.053 0.000 0.881 13 E CB 0.223 29.900 29.700 -0.038 0.000 0.970 13 E HN 0.508 nan 8.360 nan 0.000 0.486 14 S N 0.757 116.406 115.700 -0.084 0.000 2.566 14 S HA -0.014 4.455 4.470 -0.001 0.000 0.280 14 S C 1.181 175.736 174.600 -0.075 0.000 1.343 14 S CA 0.387 58.533 58.200 -0.091 0.000 1.036 14 S CB 1.099 64.216 63.200 -0.138 0.000 0.866 14 S HN 0.204 nan 8.310 nan 0.000 0.526 15 T N -0.382 114.135 114.554 -0.061 0.000 2.955 15 T HA 0.309 4.659 4.350 -0.001 0.000 0.251 15 T C 0.480 175.152 174.700 -0.047 0.000 1.002 15 T CA -0.369 61.703 62.100 -0.047 0.000 0.970 15 T CB -0.374 68.476 68.868 -0.030 0.000 1.091 15 T HN 0.518 nan 8.240 nan 0.000 0.495 16 L N 1.638 122.830 121.223 -0.051 0.000 2.350 16 L HA 0.483 4.822 4.340 -0.001 0.000 0.275 16 L C 1.620 178.436 176.870 -0.090 0.000 1.099 16 L CA -0.762 54.055 54.840 -0.039 0.000 0.808 16 L CB 1.187 43.236 42.059 -0.015 0.000 1.149 16 L HN 0.050 nan 8.230 nan 0.000 0.442 17 M N 2.690 122.238 119.600 -0.086 0.000 2.156 17 M HA 0.106 4.585 4.480 -0.001 0.000 0.264 17 M C -0.350 175.666 176.300 -0.473 0.000 1.067 17 M CA 1.708 56.831 55.300 -0.294 0.000 1.131 17 M CB 0.178 32.629 32.600 -0.248 0.000 1.368 17 M HN 0.277 nan 8.290 nan 0.000 0.416 18 F N -0.696 119.331 119.950 0.129 0.000 2.540 18 F HA 0.482 5.008 4.527 -0.001 0.000 0.317 18 F C -0.173 175.601 175.800 -0.043 0.000 1.104 18 F CA -1.140 56.920 58.000 0.100 0.000 0.913 18 F CB 1.755 40.905 39.000 0.250 0.000 1.170 18 F HN -0.317 nan 8.300 nan 0.000 0.450 19 S N 2.039 117.785 115.700 0.077 0.000 2.438 19 S HA 0.551 5.020 4.470 -0.001 0.000 0.316 19 S C -0.661 173.811 174.600 -0.213 0.000 1.084 19 S CA -0.668 57.468 58.200 -0.107 0.000 1.107 19 S CB 1.166 64.278 63.200 -0.147 0.000 0.981 19 S HN 0.309 nan 8.310 nan 0.000 0.466 20 V N 3.686 123.394 119.914 -0.343 0.000 2.333 20 V HA 0.280 4.399 4.120 -0.001 0.000 0.274 20 V C -0.081 175.874 176.094 -0.231 0.000 1.028 20 V CA -0.640 61.423 62.300 -0.396 0.000 0.851 20 V CB 0.299 31.706 31.823 -0.693 0.000 1.000 20 V HN 0.951 nan 8.190 nan 0.000 0.456 21 C N 4.107 123.261 119.300 -0.244 0.000 2.329 21 C HA 0.771 5.231 4.460 -0.001 0.000 0.329 21 C C 0.639 175.785 174.990 0.259 0.000 1.275 21 C CA -0.356 58.649 59.018 -0.022 0.000 1.726 21 C CB 0.949 28.562 27.740 -0.212 0.000 2.291 21 C HN 0.870 nan 8.230 nan 0.000 0.514 22 S N 1.918 117.818 115.700 0.334 0.000 2.542 22 S HA 0.610 5.080 4.470 -0.001 0.000 0.293 22 S C -0.974 173.637 174.600 0.018 0.000 1.089 22 S CA -0.546 57.806 58.200 0.254 0.000 0.961 22 S CB 1.546 64.790 63.200 0.073 0.000 1.062 22 S HN 0.595 nan 8.310 nan 0.000 0.483 23 L N 3.602 124.621 121.223 -0.340 0.000 2.282 23 L HA 0.537 4.877 4.340 -0.001 0.000 0.287 23 L C -1.177 175.463 176.870 -0.382 0.000 1.075 23 L CA -0.119 54.342 54.840 -0.631 0.000 0.839 23 L CB 0.161 41.556 42.059 -1.106 0.000 1.219 23 L HN 0.452 nan 8.230 nan 0.000 0.434 24 V N 6.715 126.434 119.914 -0.326 0.000 2.417 24 V HA 0.496 4.615 4.120 -0.001 0.000 0.291 24 V C 0.758 176.742 176.094 -0.184 0.000 1.024 24 V CA -0.497 61.613 62.300 -0.318 0.000 0.861 24 V CB 1.385 32.889 31.823 -0.532 0.000 0.985 24 V HN 0.858 nan 8.190 nan 0.000 0.436 25 R N 2.463 122.874 120.500 -0.149 0.000 2.383 25 R HA 0.190 4.529 4.340 -0.001 0.000 0.205 25 R C 0.129 176.396 176.300 -0.055 0.000 0.875 25 R CA 0.020 56.059 56.100 -0.101 0.000 1.039 25 R CB 0.554 30.772 30.300 -0.137 0.000 1.267 25 R HN 0.728 nan 8.270 nan 0.000 0.635 26 D N 0.911 121.290 120.400 -0.034 0.000 2.414 26 D HA 0.026 4.665 4.640 -0.001 0.000 0.232 26 D C 0.144 176.484 176.300 0.067 0.000 1.070 26 D CA -0.149 53.858 54.000 0.012 0.000 0.839 26 D CB 2.225 43.033 40.800 0.014 0.000 1.079 26 D HN 0.014 nan 8.370 nan 0.000 0.521 27 Q N 3.550 123.394 119.800 0.073 0.000 2.096 27 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 27 Q C 1.697 177.770 176.000 0.121 0.000 0.982 27 Q CA 2.228 58.101 55.803 0.116 0.000 0.850 27 Q CB -0.110 28.677 28.738 0.081 0.000 0.901 27 Q HN 0.612 nan 8.270 nan 0.000 0.422 28 A N 0.200 123.072 122.820 0.086 0.000 1.930 28 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 28 A C 1.936 179.588 177.584 0.114 0.000 1.175 28 A CA 1.600 53.682 52.037 0.076 0.000 0.627 28 A CB -0.377 18.655 19.000 0.053 0.000 0.815 28 A HN 0.369 nan 8.150 nan 0.000 0.443 29 K N -1.745 118.746 120.400 0.151 0.000 2.057 29 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 29 K C 1.994 178.747 176.600 0.256 0.000 1.050 29 K CA 1.578 58.004 56.287 0.230 0.000 0.935 29 K CB -0.350 32.271 32.500 0.202 0.000 0.715 29 K HN 0.542 nan 8.250 nan 0.000 0.439 30 Y N 2.636 122.972 120.300 0.061 0.000 2.242 30 Y HA -0.202 4.348 4.550 -0.001 0.000 0.291 30 Y C 1.528 177.444 175.900 0.027 0.000 1.137 30 Y CA 1.319 59.443 58.100 0.040 0.000 1.181 30 Y CB -0.263 38.208 38.460 0.019 0.000 0.989 30 Y HN 0.077 nan 8.280 nan 0.000 0.527 31 D N -0.296 120.113 120.400 0.015 0.000 2.144 31 D HA -0.174 4.465 4.640 -0.001 0.000 0.199 31 D C 2.317 178.578 176.300 -0.065 0.000 0.984 31 D CA 1.325 55.263 54.000 -0.104 0.000 0.834 31 D CB -0.337 40.445 40.800 -0.031 0.000 0.955 31 D HN 0.349 nan 8.370 nan 0.000 0.465 32 R N 0.435 120.956 120.500 0.034 0.000 2.081 32 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 32 R C 2.409 178.778 176.300 0.115 0.000 1.131 32 R CA 0.695 56.839 56.100 0.073 0.000 0.960 32 R CB -0.443 29.925 30.300 0.113 0.000 0.856 32 R HN 0.202 nan 8.270 nan 0.000 0.436 33 L N 0.841 122.152 121.223 0.147 0.000 1.989 33 L HA -0.201 4.138 4.340 -0.001 0.000 0.211 33 L C 2.156 179.093 176.870 0.113 0.000 1.071 33 L CA 1.530 56.500 54.840 0.216 0.000 0.749 33 L CB -0.275 41.923 42.059 0.232 0.000 0.890 33 L HN 0.294 nan 8.230 nan 0.000 0.431 34 L N -0.314 120.777 121.223 -0.219 0.000 2.042 34 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 34 L C 2.575 179.323 176.870 -0.203 0.000 1.076 34 L CA 1.691 56.260 54.840 -0.452 0.000 0.749 34 L CB -0.666 40.990 42.059 -0.671 0.000 0.893 34 L HN 0.354 nan 8.230 nan 0.000 0.432 35 E N -0.178 119.966 120.200 -0.094 0.000 2.110 35 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 35 E C 2.327 178.981 176.600 0.090 0.000 0.988 35 E CA 1.617 58.007 56.400 -0.017 0.000 0.804 35 E CB -0.089 29.605 29.700 -0.009 0.000 0.745 35 E HN 0.550 nan 8.360 nan 0.000 0.458 36 S N 0.171 115.978 115.700 0.178 0.000 2.387 36 S HA -0.110 4.359 4.470 -0.001 0.000 0.226 36 S C 1.856 176.668 174.600 0.353 0.000 1.026 36 S CA 0.501 58.870 58.200 0.282 0.000 0.972 36 S CB -0.398 62.961 63.200 0.265 0.000 0.814 36 S HN 0.114 nan 8.310 nan 0.000 0.477 37 F N 2.392 122.432 119.950 0.151 0.000 2.146 37 F HA 0.113 4.639 4.527 -0.001 0.000 0.298 37 F C 2.885 178.911 175.800 0.377 0.000 1.096 37 F CA 1.327 59.453 58.000 0.209 0.000 1.275 37 F CB -0.445 38.633 39.000 0.130 0.000 1.008 37 F HN 0.241 nan 8.300 nan 0.000 0.480 38 E N 0.825 121.251 120.200 0.377 0.000 2.077 38 E HA -0.241 4.108 4.350 -0.001 0.000 0.193 38 E C 2.436 179.144 176.600 0.180 0.000 0.989 38 E CA 1.007 57.571 56.400 0.274 0.000 0.800 38 E CB -0.303 29.456 29.700 0.098 0.000 0.746 38 E HN 0.330 nan 8.360 nan 0.000 0.452 39 R N -0.735 119.820 120.500 0.093 0.000 2.120 39 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 39 R C 1.177 177.294 176.300 -0.305 0.000 1.123 39 R CA 1.153 57.169 56.100 -0.140 0.000 0.975 39 R CB -0.225 29.941 30.300 -0.223 0.000 0.866 39 R HN 0.076 nan 8.270 nan 0.000 0.446 40 F N -0.320 119.735 119.950 0.176 0.000 2.730 40 F HA 0.324 4.851 4.527 -0.001 0.000 0.295 40 F C 1.192 177.190 175.800 0.331 0.000 1.143 40 F CA 0.569 58.691 58.000 0.203 0.000 1.367 40 F CB 1.189 40.268 39.000 0.132 0.000 0.970 40 F HN 0.318 nan 8.300 nan 0.000 0.514 41 G N -0.634 108.376 108.800 0.350 0.000 2.179 41 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 41 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 41 G C 0.206 175.172 174.900 0.111 0.000 0.990 41 G CA -0.677 44.542 45.100 0.198 0.000 0.646 41 G HN 0.244 nan 8.290 nan 0.000 0.517 42 F N 3.528 123.653 119.950 0.292 0.000 2.626 42 F HA 0.393 4.919 4.527 -0.001 0.000 0.353 42 F C 1.603 177.586 175.800 0.305 0.000 1.230 42 F CA 0.384 58.603 58.000 0.364 0.000 1.298 42 F CB 0.135 39.524 39.000 0.649 0.000 1.670 42 F HN 0.191 nan 8.300 nan 0.000 0.633 43 T N -1.876 112.796 114.554 0.197 0.000 2.847 43 T HA 0.225 4.574 4.350 -0.001 0.000 0.279 43 T C -1.817 172.973 174.700 0.149 0.000 0.984 43 T CA -1.955 60.236 62.100 0.151 0.000 0.988 43 T CB 1.390 70.278 68.868 0.033 0.000 1.040 43 T HN 0.005 nan 8.240 nan 0.000 0.528 44 P HA -0.029 nan 4.420 nan 0.000 0.226 44 P C 1.153 178.493 177.300 0.066 0.000 1.153 44 P CA 0.682 63.856 63.100 0.124 0.000 0.777 44 P CB -0.052 31.708 31.700 0.101 0.000 0.794 45 D N -0.485 119.929 120.400 0.023 0.000 2.317 45 D HA -0.112 4.528 4.640 -0.001 0.000 0.211 45 D C 1.268 177.551 176.300 -0.028 0.000 0.966 45 D CA 1.014 55.009 54.000 -0.008 0.000 0.876 45 D CB -0.182 40.600 40.800 -0.029 0.000 0.927 45 D HN 0.212 nan 8.370 nan 0.000 0.519 46 K N -0.468 119.909 120.400 -0.039 0.000 2.399 46 K HA 0.425 4.744 4.320 -0.001 0.000 0.196 46 K C 0.410 177.078 176.600 0.113 0.000 1.117 46 K CA 0.314 56.567 56.287 -0.056 0.000 0.965 46 K CB 1.475 33.727 32.500 -0.413 0.000 0.983 46 K HN 0.120 nan 8.250 nan 0.000 0.531 47 A N 1.870 124.774 122.820 0.140 0.000 2.574 47 A HA 0.423 4.742 4.320 -0.001 0.000 0.297 47 A C -1.606 175.998 177.584 0.034 0.000 1.062 47 A CA -0.855 51.270 52.037 0.147 0.000 0.686 47 A CB 1.268 20.448 19.000 0.300 0.000 1.285 47 A HN 0.166 nan 8.150 nan 0.000 0.403 48 E N 0.351 120.484 120.200 -0.112 0.000 2.299 48 E HA 0.809 5.158 4.350 -0.001 0.000 0.265 48 E C -1.703 174.680 176.600 -0.362 0.000 0.911 48 E CA -0.660 55.698 56.400 -0.070 0.000 0.789 48 E CB 1.849 31.553 29.700 0.008 0.000 1.246 48 E HN 0.369 nan 8.360 nan 0.000 0.427 49 F N 0.830 120.817 119.950 0.062 0.000 2.529 49 F HA 0.467 4.994 4.527 -0.001 0.000 0.320 49 F C -0.875 174.977 175.800 0.086 0.000 1.118 49 F CA -0.855 57.175 58.000 0.050 0.000 0.915 49 F CB 1.593 40.607 39.000 0.023 0.000 1.161 49 F HN 0.273 nan 8.300 nan 0.000 0.445 50 L N 2.865 124.223 121.223 0.225 0.000 2.401 50 L HA 0.873 5.212 4.340 -0.001 0.000 0.266 50 L C -0.651 176.334 176.870 0.191 0.000 0.991 50 L CA -0.773 54.174 54.840 0.179 0.000 0.818 50 L CB 2.209 44.316 42.059 0.080 0.000 1.321 50 L HN 0.682 nan 8.230 nan 0.000 0.413 51 A N 1.667 124.569 122.820 0.137 0.000 2.330 51 A HA 0.873 5.192 4.320 -0.001 0.000 0.313 51 A C -0.340 177.250 177.584 0.011 0.000 1.124 51 A CA -0.518 51.517 52.037 -0.003 0.000 0.774 51 A CB 1.279 20.180 19.000 -0.164 0.000 1.198 51 A HN 0.778 nan 8.150 nan 0.000 0.465 52 A N 2.538 125.356 122.820 -0.004 0.000 2.444 52 A HA 0.447 4.766 4.320 -0.001 0.000 0.273 52 A C -0.145 177.465 177.584 0.043 0.000 1.136 52 A CA -0.133 51.833 52.037 -0.118 0.000 0.799 52 A CB -0.148 18.696 19.000 -0.260 0.000 1.081 52 A HN 0.708 nan 8.150 nan 0.000 0.509 53 D N 2.323 122.862 120.400 0.232 0.000 2.422 53 D HA 0.154 4.793 4.640 -0.001 0.000 0.227 53 D C -0.033 176.367 176.300 0.168 0.000 1.190 53 D CA 0.045 54.135 54.000 0.150 0.000 0.905 53 D CB 0.219 41.108 40.800 0.147 0.000 1.034 53 D HN 0.388 nan 8.370 nan 0.000 0.507 54 N N 2.422 121.167 118.700 0.076 0.000 2.273 54 N HA 0.128 4.867 4.740 -0.001 0.000 0.231 54 N C 1.247 176.752 175.510 -0.009 0.000 1.134 54 N CA -0.091 52.985 53.050 0.042 0.000 0.856 54 N CB 0.341 38.840 38.487 0.020 0.000 1.068 54 N HN 0.343 nan 8.380 nan 0.000 0.510 55 R N 0.289 120.788 120.500 -0.001 0.000 2.115 55 R HA 0.024 4.363 4.340 -0.001 0.000 0.230 55 R C 0.910 177.207 176.300 -0.005 0.000 1.111 55 R CA 1.057 57.153 56.100 -0.008 0.000 0.976 55 R CB 0.176 30.481 30.300 0.008 0.000 0.870 55 R HN 0.363 nan 8.270 nan 0.000 0.445 56 E N -0.690 119.512 120.200 0.003 0.000 2.431 56 E HA 0.163 4.513 4.350 -0.001 0.000 0.200 56 E C 0.526 177.123 176.600 -0.006 0.000 0.995 56 E CA 0.156 56.556 56.400 -0.000 0.000 0.915 56 E CB 1.189 30.892 29.700 0.005 0.000 0.930 56 E HN 0.297 nan 8.360 nan 0.000 0.496 57 G N 0.561 109.357 108.800 -0.007 0.000 2.356 57 G HA2 0.031 3.991 3.960 -0.001 0.000 0.294 57 G HA3 0.031 3.991 3.960 -0.001 0.000 0.294 57 G C -1.281 173.624 174.900 0.008 0.000 1.423 57 G CA -0.927 44.169 45.100 -0.006 0.000 0.806 57 G HN -0.136 nan 8.290 nan 0.000 0.527 58 N N 0.859 119.580 118.700 0.034 0.000 3.193 58 N HA 0.054 4.793 4.740 -0.001 0.000 0.312 58 N C 1.457 177.012 175.510 0.074 0.000 1.261 58 N CA -0.002 53.119 53.050 0.118 0.000 1.208 58 N CB 1.164 39.777 38.487 0.210 0.000 1.471 58 N HN 0.707 nan 8.380 nan 0.000 0.548 59 Q N -0.080 119.703 119.800 -0.029 0.000 2.096 59 Q HA -0.075 4.264 4.340 -0.001 0.000 0.204 59 Q C -0.400 175.308 176.000 -0.487 0.000 0.982 59 Q CA 1.412 57.058 55.803 -0.261 0.000 0.850 59 Q CB 0.209 28.763 28.738 -0.308 0.000 0.901 59 Q HN 0.268 nan 8.270 nan 0.000 0.422 60 F N -0.951 119.014 119.950 0.025 0.000 2.575 60 F HA 0.384 4.910 4.527 -0.001 0.000 0.330 60 F C 0.045 175.785 175.800 -0.100 0.000 1.056 60 F CA -0.923 57.028 58.000 -0.081 0.000 0.964 60 F CB 1.576 40.538 39.000 -0.063 0.000 1.258 60 F HN 0.151 nan 8.300 nan 0.000 0.484 61 H N -2.201 116.849 119.070 -0.033 0.000 2.906 61 H HA 0.600 5.155 4.556 -0.001 0.000 0.337 61 H C 0.771 175.724 175.328 -0.625 0.000 1.257 61 H CA -0.854 54.813 56.048 -0.634 0.000 1.192 61 H CB 0.629 29.913 29.762 -0.798 0.000 1.912 61 H HN 0.560 nan 8.280 nan 0.000 0.573 62 G N -0.618 107.633 108.800 -0.914 0.000 2.443 62 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.219 62 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.219 62 G C 0.492 174.881 174.900 -0.852 0.000 1.131 62 G CA 0.459 44.609 45.100 -1.582 0.000 0.775 62 G HN 0.476 nan 8.290 nan 0.000 0.547 63 F N 1.163 121.002 119.950 -0.186 0.000 2.664 63 F HA 0.107 4.633 4.527 -0.001 0.000 0.296 63 F C 2.747 178.403 175.800 -0.241 0.000 1.125 63 F CA 0.932 58.872 58.000 -0.100 0.000 1.444 63 F CB 0.434 39.488 39.000 0.090 0.000 1.114 63 F HN 0.220 nan 8.300 nan 0.000 0.576 64 S N -0.311 115.228 115.700 -0.269 0.000 2.497 64 S HA -0.068 4.402 4.470 -0.001 0.000 0.218 64 S C 1.821 176.377 174.600 -0.073 0.000 1.023 64 S CA -0.118 57.941 58.200 -0.235 0.000 0.913 64 S CB -0.880 62.074 63.200 -0.410 0.000 0.800 64 S HN 0.562 nan 8.310 nan 0.000 0.505 65 W N 2.585 123.656 121.300 -0.382 0.000 2.402 65 W HA 0.003 4.662 4.660 -0.001 0.000 0.286 65 W C 1.391 177.741 176.519 -0.281 0.000 1.221 65 W CA 1.185 58.310 57.345 -0.366 0.000 1.257 65 W CB -1.602 27.619 29.460 -0.398 0.000 1.120 65 W HN 0.494 nan 8.180 nan 0.000 0.551 66 H N 1.070 119.670 119.070 -0.783 0.000 2.456 66 H HA -0.060 4.495 4.556 -0.001 0.000 0.296 66 H C 1.864 176.993 175.328 -0.332 0.000 1.079 66 H CA 1.535 57.045 56.048 -0.896 0.000 1.322 66 H CB 0.054 29.122 29.762 -1.157 0.000 1.388 66 H HN 0.118 nan 8.280 nan 0.000 0.538 67 K N 0.396 120.744 120.400 -0.087 0.000 2.211 67 K HA -0.088 4.231 4.320 -0.001 0.000 0.203 67 K C 2.145 178.777 176.600 0.054 0.000 1.050 67 K CA 0.767 57.061 56.287 0.012 0.000 0.945 67 K CB 0.218 32.751 32.500 0.055 0.000 0.732 67 K HN 0.278 nan 8.250 nan 0.000 0.451 68 Q N -0.576 119.258 119.800 0.056 0.000 2.302 68 Q HA 0.088 4.427 4.340 -0.001 0.000 0.202 68 Q C 1.885 177.902 176.000 0.028 0.000 0.936 68 Q CA 0.740 56.593 55.803 0.083 0.000 0.886 68 Q CB 0.332 29.195 28.738 0.208 0.000 0.986 68 Q HN 0.326 nan 8.270 nan 0.000 0.487 69 M N -0.051 119.544 119.600 -0.010 0.000 2.216 69 M HA -0.064 4.416 4.480 -0.001 0.000 0.264 69 M C 2.163 178.490 176.300 0.045 0.000 1.080 69 M CA 0.732 56.049 55.300 0.028 0.000 1.153 69 M CB -1.154 31.505 32.600 0.099 0.000 1.356 69 M HN 0.135 nan 8.290 nan 0.000 0.432 70 L N 1.414 122.681 121.223 0.073 0.000 2.042 70 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 70 L C -0.784 176.097 176.870 0.018 0.000 1.076 70 L CA 2.230 57.103 54.840 0.056 0.000 0.749 70 L CB -1.928 40.179 42.059 0.079 0.000 0.893 70 L HN 0.114 nan 8.230 nan 0.000 0.432 71 P HA -0.130 nan 4.420 nan 0.000 0.222 71 P C 1.142 178.449 177.300 0.012 0.000 1.147 71 P CA 1.397 64.508 63.100 0.019 0.000 0.790 71 P CB -0.043 31.676 31.700 0.032 0.000 0.780 72 R N -2.073 118.436 120.500 0.014 0.000 2.297 72 R HA 0.124 4.463 4.340 -0.001 0.000 0.197 72 R C 0.297 176.593 176.300 -0.006 0.000 0.943 72 R CA -0.023 56.084 56.100 0.013 0.000 1.038 72 R CB -0.356 29.960 30.300 0.027 0.000 0.957 72 R HN 0.180 nan 8.270 nan 0.000 0.484 73 C N 1.194 120.478 119.300 -0.027 0.000 2.536 73 C HA 0.215 4.675 4.460 -0.001 0.000 0.396 73 C C 1.316 176.275 174.990 -0.051 0.000 1.279 73 C CA -0.394 58.591 59.018 -0.054 0.000 2.148 73 C CB 0.941 28.623 27.740 -0.096 0.000 2.584 73 C HN 0.432 nan 8.230 nan 0.000 0.579 74 K N 1.175 121.544 120.400 -0.052 0.000 2.402 74 K HA 0.169 4.488 4.320 -0.001 0.000 0.204 74 K C 0.968 177.523 176.600 -0.075 0.000 1.056 74 K CA -0.044 56.212 56.287 -0.053 0.000 1.069 74 K CB 0.678 33.158 32.500 -0.034 0.000 0.888 74 K HN 0.845 nan 8.250 nan 0.000 0.546 75 G N 0.901 109.650 108.800 -0.086 0.000 2.572 75 G HA2 0.028 3.987 3.960 -0.001 0.000 0.261 75 G HA3 0.028 3.987 3.960 -0.001 0.000 0.261 75 G C 0.415 175.205 174.900 -0.183 0.000 1.197 75 G CA -0.349 44.684 45.100 -0.110 0.000 0.870 75 G HN 0.097 nan 8.290 nan 0.000 0.548 76 R N -0.377 119.950 120.500 -0.288 0.000 2.073 76 R HA -0.043 4.296 4.340 -0.001 0.000 0.234 76 R C -0.260 175.665 176.300 -0.624 0.000 1.134 76 R CA 0.997 56.794 56.100 -0.505 0.000 0.952 76 R CB -0.191 29.699 30.300 -0.682 0.000 0.850 76 R HN 0.512 nan 8.270 nan 0.000 0.433 77 Y N -0.634 119.582 120.300 -0.141 0.000 2.429 77 Y HA 0.406 4.955 4.550 -0.001 0.000 0.342 77 Y C -0.543 175.356 175.900 -0.001 0.000 1.004 77 Y CA -1.123 56.967 58.100 -0.017 0.000 1.075 77 Y CB 2.178 40.692 38.460 0.091 0.000 1.214 77 Y HN -0.305 nan 8.280 nan 0.000 0.455 78 V N 5.121 125.066 119.914 0.051 0.000 2.384 78 V HA 0.388 4.507 4.120 -0.001 0.000 0.287 78 V C -0.093 175.756 176.094 -0.408 0.000 1.020 78 V CA -0.842 61.300 62.300 -0.263 0.000 0.850 78 V CB 1.142 32.691 31.823 -0.457 0.000 0.987 78 V HN 0.611 nan 8.190 nan 0.000 0.436 79 I N 5.029 125.311 120.570 -0.481 0.000 2.365 79 I HA 0.411 4.580 4.170 -0.001 0.000 0.291 79 I C -0.861 174.756 176.117 -0.834 0.000 1.004 79 I CA -0.066 60.872 61.300 -0.603 0.000 1.311 79 I CB 1.094 38.767 38.000 -0.546 0.000 1.401 79 I HN 0.425 nan 8.210 nan 0.000 0.491 80 F N 6.113 125.820 119.950 -0.404 0.000 2.403 80 F HA 0.435 4.961 4.527 -0.001 0.000 0.355 80 F C 0.275 176.074 175.800 -0.001 0.000 1.119 80 F CA -0.759 57.075 58.000 -0.276 0.000 1.007 80 F CB 1.258 39.899 39.000 -0.599 0.000 1.194 80 F HN 0.484 nan 8.300 nan 0.000 0.443 81 C N 0.842 120.349 119.300 0.345 0.000 3.044 81 C HA 0.655 5.114 4.460 -0.001 0.000 0.315 81 C C -0.097 175.135 174.990 0.404 0.000 1.320 81 C CA -0.931 58.241 59.018 0.257 0.000 1.582 81 C CB 1.346 29.171 27.740 0.142 0.000 2.039 81 C HN 0.852 nan 8.230 nan 0.000 0.466 82 H N 0.373 119.535 119.070 0.153 0.000 2.546 82 H HA 0.207 4.762 4.556 -0.001 0.000 0.365 82 H C 1.065 176.423 175.328 0.049 0.000 1.220 82 H CA 0.397 56.475 56.048 0.050 0.000 1.386 82 H CB 1.213 30.985 29.762 0.017 0.000 1.510 82 H HN 0.858 nan 8.280 nan 0.000 0.591 83 E N 0.784 121.041 120.200 0.096 0.000 2.347 83 E HA -0.134 4.215 4.350 -0.001 0.000 0.196 83 E C -0.184 176.462 176.600 0.076 0.000 1.008 83 E CA 0.918 57.375 56.400 0.094 0.000 0.852 83 E CB 0.011 29.711 29.700 -0.001 0.000 0.783 83 E HN 0.624 nan 8.360 nan 0.000 0.505 84 D N 1.503 121.862 120.400 -0.068 0.000 2.643 84 D HA 0.069 4.708 4.640 -0.001 0.000 0.244 84 D C 0.437 176.441 176.300 -0.493 0.000 1.257 84 D CA -0.483 53.187 54.000 -0.551 0.000 0.831 84 D CB 0.378 40.695 40.800 -0.804 0.000 1.043 84 D HN 0.152 nan 8.370 nan 0.000 0.488 85 V N -1.816 118.088 119.914 -0.017 0.000 2.834 85 V HA 0.822 4.942 4.120 -0.001 0.000 0.313 85 V C -0.386 175.866 176.094 0.264 0.000 1.060 85 V CA -0.929 61.437 62.300 0.110 0.000 0.989 85 V CB 1.653 33.595 31.823 0.199 0.000 1.041 85 V HN 0.293 nan 8.190 nan 0.000 0.459 86 E N 3.353 123.685 120.200 0.220 0.000 2.343 86 E HA 0.566 4.915 4.350 -0.001 0.000 0.278 86 E C -1.505 175.075 176.600 -0.033 0.000 0.910 86 E CA -1.040 55.490 56.400 0.218 0.000 0.757 86 E CB 2.148 32.018 29.700 0.284 0.000 1.218 86 E HN 0.691 nan 8.360 nan 0.000 0.435 87 L N 2.576 123.680 121.223 -0.199 0.000 2.397 87 L HA 0.277 4.617 4.340 -0.001 0.000 0.271 87 L C 0.840 177.402 176.870 -0.512 0.000 1.148 87 L CA -0.420 54.129 54.840 -0.486 0.000 0.825 87 L CB 1.173 42.892 42.059 -0.566 0.000 1.117 87 L HN 0.755 nan 8.230 nan 0.000 0.456 88 V N -2.467 116.973 119.914 -0.789 0.000 3.380 88 V HA 0.205 4.324 4.120 -0.001 0.000 0.277 88 V C 0.225 175.864 176.094 -0.757 0.000 1.590 88 V CA 0.718 62.665 62.300 -0.588 0.000 1.019 88 V CB 0.567 32.265 31.823 -0.208 0.000 0.828 88 V HN 0.879 nan 8.190 nan 0.000 0.427 89 D N -0.816 119.024 120.400 -0.933 0.000 2.435 89 D HA 0.128 4.768 4.640 -0.001 0.000 0.159 89 D C 0.729 176.809 176.300 -0.366 0.000 1.452 89 D CA -0.237 53.491 54.000 -0.453 0.000 1.417 89 D CB -0.016 40.678 40.800 -0.177 0.000 2.058 89 D HN 0.145 nan 8.370 nan 0.000 0.311 90 R N 1.171 121.442 120.500 -0.383 0.000 2.543 90 R HA 0.722 5.061 4.340 -0.001 0.000 0.277 90 R C 0.580 176.806 176.300 -0.123 0.000 1.074 90 R CA 0.463 56.426 56.100 -0.228 0.000 1.076 90 R CB 1.028 31.087 30.300 -0.401 0.000 0.993 90 R HN 0.398 nan 8.270 nan 0.000 0.459 91 G N 0.196 109.161 108.800 0.274 0.000 3.166 91 G HA2 0.114 4.073 3.960 -0.001 0.000 0.267 91 G HA3 0.114 4.073 3.960 -0.001 0.000 0.267 91 G C 0.090 175.273 174.900 0.472 0.000 1.256 91 G CA -0.443 44.948 45.100 0.486 0.000 0.859 91 G HN 0.559 nan 8.290 nan 0.000 0.590 92 Y N 0.452 120.867 120.300 0.192 0.000 2.081 92 Y HA -0.214 4.336 4.550 -0.001 0.000 0.280 92 Y C 2.387 178.264 175.900 -0.039 0.000 1.163 92 Y CA 2.910 60.852 58.100 -0.263 0.000 1.135 92 Y CB 0.049 38.226 38.460 -0.472 0.000 0.970 92 Y HN 0.358 nan 8.280 nan 0.000 0.498 93 D N 0.078 120.539 120.400 0.103 0.000 2.144 93 D HA -0.173 4.466 4.640 -0.001 0.000 0.199 93 D C 1.756 178.035 176.300 -0.034 0.000 0.984 93 D CA 1.543 55.549 54.000 0.010 0.000 0.834 93 D CB -0.372 40.507 40.800 0.130 0.000 0.955 93 D HN 0.527 nan 8.370 nan 0.000 0.465 94 D N 0.274 120.714 120.400 0.066 0.000 2.117 94 D HA -0.116 4.523 4.640 -0.001 0.000 0.198 94 D C 2.205 178.500 176.300 -0.008 0.000 0.982 94 D CA 0.321 54.379 54.000 0.096 0.000 0.828 94 D CB -0.109 40.835 40.800 0.239 0.000 0.967 94 D HN 0.147 nan 8.370 nan 0.000 0.464 95 L N 0.933 122.051 121.223 -0.175 0.000 2.056 95 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 95 L C 2.310 178.997 176.870 -0.304 0.000 1.078 95 L CA 1.185 55.711 54.840 -0.525 0.000 0.749 95 L CB -0.488 41.036 42.059 -0.892 0.000 0.901 95 L HN -0.168 nan 8.230 nan 0.000 0.433 96 V N 0.168 119.921 119.914 -0.269 0.000 2.287 96 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 96 V C 2.805 178.785 176.094 -0.191 0.000 1.053 96 V CA 1.745 63.899 62.300 -0.243 0.000 1.027 96 V CB -1.448 30.168 31.823 -0.346 0.000 0.646 96 V HN 0.603 nan 8.190 nan 0.000 0.447 97 A N -0.126 122.608 122.820 -0.144 0.000 1.902 97 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 97 A C 2.413 179.922 177.584 -0.125 0.000 1.181 97 A CA 2.155 54.132 52.037 -0.100 0.000 0.623 97 A CB -0.764 18.205 19.000 -0.052 0.000 0.818 97 A HN 0.587 nan 8.150 nan 0.000 0.443 98 A N -0.210 122.522 122.820 -0.147 0.000 1.898 98 A HA -0.019 4.300 4.320 -0.001 0.000 0.216 98 A C 1.995 179.413 177.584 -0.276 0.000 1.181 98 A CA 1.560 53.495 52.037 -0.171 0.000 0.620 98 A CB -0.413 18.504 19.000 -0.140 0.000 0.819 98 A HN 0.406 nan 8.150 nan 0.000 0.442 99 I N 0.119 120.486 120.570 -0.339 0.000 2.286 99 I HA -0.161 4.009 4.170 -0.001 0.000 0.245 99 I C 2.228 178.156 176.117 -0.315 0.000 1.104 99 I CA 1.305 62.319 61.300 -0.476 0.000 1.397 99 I CB -1.587 36.035 38.000 -0.630 0.000 1.072 99 I HN 0.463 nan 8.210 nan 0.000 0.417 100 E N 1.049 121.134 120.200 -0.192 0.000 2.150 100 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 100 E C 2.322 178.867 176.600 -0.092 0.000 0.985 100 E CA 1.197 57.548 56.400 -0.081 0.000 0.814 100 E CB -0.052 29.620 29.700 -0.047 0.000 0.752 100 E HN 0.460 nan 8.360 nan 0.000 0.466 101 A N 1.241 123.982 122.820 -0.133 0.000 1.898 101 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 101 A C 2.152 179.627 177.584 -0.182 0.000 1.181 101 A CA 0.892 52.853 52.037 -0.127 0.000 0.620 101 A CB -0.440 18.490 19.000 -0.116 0.000 0.819 101 A HN 0.222 nan 8.150 nan 0.000 0.442 102 L N 0.014 121.053 121.223 -0.307 0.000 2.046 102 L HA -0.129 4.210 4.340 -0.001 0.000 0.208 102 L C 2.242 178.932 176.870 -0.300 0.000 1.077 102 L CA 2.750 57.302 54.840 -0.481 0.000 0.747 102 L CB -0.653 40.897 42.059 -0.848 0.000 0.896 102 L HN 0.478 nan 8.230 nan 0.000 0.432 103 E N -0.136 120.006 120.200 -0.097 0.000 2.085 103 E HA -0.299 4.051 4.350 -0.001 0.000 0.194 103 E C 2.112 178.761 176.600 0.081 0.000 0.994 103 E CA 1.620 58.146 56.400 0.211 0.000 0.801 103 E CB -0.191 29.673 29.700 0.273 0.000 0.743 103 E HN 0.599 nan 8.360 nan 0.000 0.453 104 E N -0.288 119.915 120.200 0.005 0.000 2.072 104 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 104 E C 1.813 178.400 176.600 -0.022 0.000 0.985 104 E CA 1.508 57.905 56.400 -0.006 0.000 0.801 104 E CB -0.482 29.206 29.700 -0.020 0.000 0.750 104 E HN 0.313 nan 8.360 nan 0.000 0.452 105 A N -0.272 122.509 122.820 -0.066 0.000 1.929 105 A HA -0.042 4.277 4.320 -0.001 0.000 0.216 105 A C 0.719 178.268 177.584 -0.057 0.000 1.176 105 A CA 1.475 53.467 52.037 -0.075 0.000 0.628 105 A CB 0.074 18.997 19.000 -0.129 0.000 0.816 105 A HN 0.268 nan 8.150 nan 0.000 0.444 106 D N -2.460 117.899 120.400 -0.068 0.000 2.351 106 D HA 0.258 4.897 4.640 -0.001 0.000 0.235 106 D C -2.605 173.770 176.300 0.126 0.000 1.331 106 D CA -1.380 52.621 54.000 0.001 0.000 0.959 106 D CB 1.171 41.948 40.800 -0.038 0.000 1.432 106 D HN -0.072 nan 8.370 nan 0.000 0.544 107 P HA -0.035 nan 4.420 nan 0.000 0.228 107 P C 0.755 178.066 177.300 0.017 0.000 1.151 107 P CA 0.641 63.798 63.100 0.097 0.000 0.770 107 P CB 0.270 31.992 31.700 0.036 0.000 0.786 108 K N -0.694 119.740 120.400 0.057 0.000 2.525 108 K HA -0.004 4.316 4.320 -0.001 0.000 0.192 108 K C 0.927 177.568 176.600 0.068 0.000 1.029 108 K CA -0.174 56.128 56.287 0.025 0.000 1.029 108 K CB -0.165 32.359 32.500 0.041 0.000 0.814 108 K HN 0.371 nan 8.250 nan 0.000 0.503 109 W N 0.675 121.991 121.300 0.028 0.000 2.170 109 W HA 0.034 4.694 4.660 -0.001 0.000 0.342 109 W C -0.125 176.429 176.519 0.059 0.000 1.294 109 W CA -0.173 57.218 57.345 0.077 0.000 1.246 109 W CB 0.293 29.747 29.460 -0.012 0.000 1.156 109 W HN -0.095 nan 8.180 nan 0.000 0.572 110 L N 2.886 124.172 121.223 0.104 0.000 2.806 110 L HA 0.202 4.542 4.340 -0.001 0.000 0.242 110 L C 0.246 177.213 176.870 0.161 0.000 1.068 110 L CA 0.074 54.840 54.840 -0.123 0.000 0.923 110 L CB 0.491 42.528 42.059 -0.037 0.000 1.364 110 L HN 0.350 nan 8.230 nan 0.000 0.511 111 V N 0.214 120.390 119.914 0.437 0.000 2.789 111 V HA 0.877 4.996 4.120 -0.001 0.000 0.311 111 V C -1.406 174.956 176.094 0.447 0.000 1.073 111 V CA -0.322 62.234 62.300 0.426 0.000 0.921 111 V CB 2.048 34.013 31.823 0.237 0.000 1.009 111 V HN 0.045 nan 8.190 nan 0.000 0.426 112 A N 3.818 126.830 122.820 0.320 0.000 2.435 112 A HA 1.052 5.372 4.320 -0.001 0.000 0.304 112 A C -0.117 177.558 177.584 0.152 0.000 1.064 112 A CA 0.023 52.145 52.037 0.142 0.000 0.727 112 A CB 1.961 20.886 19.000 -0.125 0.000 1.284 112 A HN 1.833 nan 8.150 nan 0.000 0.415 113 G N -1.329 107.560 108.800 0.149 0.000 2.749 113 G HA2 0.589 4.549 3.960 -0.001 0.000 0.300 113 G HA3 0.589 4.549 3.960 -0.001 0.000 0.300 113 G C 0.257 175.254 174.900 0.161 0.000 1.352 113 G CA 0.315 45.538 45.100 0.206 0.000 0.789 113 G HN 1.725 nan 8.290 nan 0.000 0.509 114 V N -3.686 116.314 119.914 0.144 0.000 3.644 114 V HA 0.677 4.796 4.120 -0.001 0.000 0.267 114 V C 0.692 176.814 176.094 0.046 0.000 1.277 114 V CA 0.950 63.283 62.300 0.056 0.000 1.096 114 V CB -0.117 31.672 31.823 -0.056 0.000 0.828 114 V HN 1.760 nan 8.190 nan 0.000 0.446 115 A N -1.031 121.817 122.820 0.048 0.000 2.513 115 A HA 0.907 5.226 4.320 -0.001 0.000 0.296 115 A C -0.241 177.363 177.584 0.033 0.000 1.052 115 A CA 0.177 52.238 52.037 0.040 0.000 0.714 115 A CB 1.209 20.228 19.000 0.031 0.000 1.279 115 A HN 1.260 nan 8.150 nan 0.000 0.397 116 G N -0.258 108.562 108.800 0.034 0.000 2.494 116 G HA2 0.605 4.564 3.960 -0.001 0.000 0.308 116 G HA3 0.605 4.564 3.960 -0.001 0.000 0.308 116 G C -1.124 173.795 174.900 0.032 0.000 1.263 116 G CA -0.038 45.080 45.100 0.029 0.000 0.840 116 G HN 1.150 nan 8.290 nan 0.000 0.479 117 S N 1.633 117.354 115.700 0.035 0.000 2.519 117 S HA 0.659 5.128 4.470 -0.001 0.000 0.309 117 S C -2.732 171.874 174.600 0.011 0.000 1.100 117 S CA -0.774 57.447 58.200 0.036 0.000 1.059 117 S CB 2.161 65.412 63.200 0.085 0.000 1.008 117 S HN 0.371 nan 8.310 nan 0.000 0.478 118 P HA -0.050 nan 4.420 nan 0.000 0.264 118 P C -0.734 176.576 177.300 0.017 0.000 1.179 118 P CA -0.085 63.011 63.100 -0.007 0.000 0.763 118 P CB 0.334 32.010 31.700 -0.039 0.000 0.806 119 W N 5.315 126.529 121.300 -0.144 0.000 2.308 119 W HA 0.124 4.783 4.660 -0.001 0.000 0.324 119 W C 0.420 176.873 176.519 -0.110 0.000 1.387 119 W CA 0.109 57.377 57.345 -0.129 0.000 1.250 119 W CB 0.026 29.404 29.460 -0.138 0.000 1.257 119 W HN 0.401 nan 8.180 nan 0.000 0.554 120 R N 3.546 123.739 120.500 -0.511 0.000 3.059 120 R HA -0.194 4.145 4.340 -0.001 0.000 0.251 120 R C -2.375 173.741 176.300 -0.307 0.000 0.886 120 R CA 0.050 55.842 56.100 -0.514 0.000 0.634 120 R CB -1.835 27.959 30.300 -0.843 0.000 1.282 120 R HN 0.286 nan 8.270 nan 0.000 0.487 121 P HA -0.045 nan 4.420 nan 0.000 0.267 121 P C 0.869 177.916 177.300 -0.422 0.000 1.200 121 P CA -0.014 62.849 63.100 -0.395 0.000 0.772 121 P CB 0.580 31.845 31.700 -0.725 0.000 0.855 122 L N 1.002 122.037 121.223 -0.314 0.000 2.209 122 L HA 0.021 4.360 4.340 -0.001 0.000 0.207 122 L C 1.068 177.701 176.870 -0.395 0.000 1.094 122 L CA 0.879 55.541 54.840 -0.296 0.000 0.790 122 L CB -0.255 41.716 42.059 -0.148 0.000 0.932 122 L HN 0.394 nan 8.230 nan 0.000 0.447 123 N N -0.285 118.224 118.700 -0.318 0.000 2.589 123 N HA 0.032 4.771 4.740 -0.001 0.000 0.232 123 N C 0.477 175.927 175.510 -0.101 0.000 1.015 123 N CA -0.084 52.861 53.050 -0.176 0.000 0.931 123 N CB 0.319 38.765 38.487 -0.068 0.000 1.150 123 N HN 0.114 nan 8.380 nan 0.000 0.512 124 H N 0.551 119.705 119.070 0.140 0.000 2.547 124 H HA 0.033 4.588 4.556 -0.001 0.000 0.266 124 H C 1.300 176.688 175.328 0.100 0.000 0.988 124 H CA 0.414 56.577 56.048 0.192 0.000 1.147 124 H CB 0.155 30.011 29.762 0.157 0.000 1.365 124 H HN 0.581 nan 8.280 nan 0.000 0.589 125 S N 0.056 115.849 115.700 0.155 0.000 2.562 125 S HA 0.088 4.558 4.470 -0.001 0.000 0.221 125 S C 0.948 175.594 174.600 0.076 0.000 0.975 125 S CA 0.145 58.404 58.200 0.099 0.000 0.918 125 S CB -0.494 62.748 63.200 0.070 0.000 0.772 125 S HN 0.139 nan 8.310 nan 0.000 0.531 126 V N -2.562 117.411 119.914 0.098 0.000 3.114 126 V HA 0.633 4.752 4.120 -0.001 0.000 0.308 126 V C -0.569 175.604 176.094 0.132 0.000 1.168 126 V CA -0.913 61.434 62.300 0.078 0.000 1.015 126 V CB 1.210 33.067 31.823 0.057 0.000 1.050 126 V HN 0.049 nan 8.190 nan 0.000 0.433 127 T N 3.239 117.846 114.554 0.088 0.000 2.752 127 T HA 0.608 4.957 4.350 -0.001 0.000 0.295 127 T C 0.426 175.260 174.700 0.222 0.000 0.923 127 T CA 0.608 62.795 62.100 0.145 0.000 1.112 127 T CB 0.735 69.628 68.868 0.042 0.000 0.884 127 T HN 1.387 nan 8.240 nan 0.000 0.525 128 A N 4.773 127.841 122.820 0.414 0.000 2.409 128 A HA 0.460 4.779 4.320 -0.001 0.000 0.262 128 A C 0.231 177.867 177.584 0.086 0.000 1.113 128 A CA -0.381 51.727 52.037 0.119 0.000 0.790 128 A CB 0.346 19.288 19.000 -0.096 0.000 1.046 128 A HN 0.826 nan 8.150 nan 0.000 0.496 129 Q N -0.035 119.787 119.800 0.038 0.000 2.389 129 Q HA 0.654 4.994 4.340 -0.001 0.000 0.277 129 Q C -1.118 174.893 176.000 0.019 0.000 1.082 129 Q CA -0.752 55.068 55.803 0.028 0.000 0.810 129 Q CB 2.637 31.384 28.738 0.016 0.000 1.374 129 Q HN 0.962 nan 8.270 nan 0.000 0.422 130 A N 2.429 125.264 122.820 0.024 0.000 2.414 130 A HA 0.759 5.079 4.320 -0.001 0.000 0.286 130 A C -1.324 176.286 177.584 0.045 0.000 1.073 130 A CA -0.422 51.632 52.037 0.028 0.000 0.727 130 A CB 0.560 19.573 19.000 0.022 0.000 1.215 130 A HN 0.554 nan 8.150 nan 0.000 0.430 131 L N -0.805 120.454 121.223 0.060 0.000 2.775 131 L HA 0.698 5.037 4.340 -0.001 0.000 0.263 131 L C -0.815 176.146 176.870 0.153 0.000 1.017 131 L CA -0.546 54.348 54.840 0.090 0.000 0.891 131 L CB 1.523 43.628 42.059 0.077 0.000 1.482 131 L HN 0.743 nan 8.230 nan 0.000 0.410 132 H N 1.074 120.163 119.070 0.031 0.000 3.096 132 H HA 0.829 5.384 4.556 -0.001 0.000 0.335 132 H C -1.938 173.432 175.328 0.069 0.000 0.990 132 H CA -0.562 55.518 56.048 0.053 0.000 1.393 132 H CB 1.797 31.582 29.762 0.039 0.000 1.742 132 H HN 0.880 nan 8.280 nan 0.000 0.501 133 I N 2.652 123.319 120.570 0.163 0.000 3.099 133 I HA 0.213 4.383 4.170 -0.001 0.000 0.308 133 I C -1.230 174.959 176.117 0.121 0.000 1.405 133 I CA -0.416 60.871 61.300 -0.022 0.000 0.953 133 I CB 2.443 40.451 38.000 0.013 0.000 1.324 133 I HN 0.472 nan 8.210 nan 0.000 0.495 134 S N 3.009 118.715 115.700 0.011 0.000 2.449 134 S HA 0.667 5.136 4.470 -0.001 0.000 0.310 134 S C -1.344 173.388 174.600 0.220 0.000 1.096 134 S CA -0.600 57.689 58.200 0.148 0.000 1.095 134 S CB 1.138 64.395 63.200 0.095 0.000 1.007 134 S HN 0.638 nan 8.310 nan 0.000 0.474 135 D N 0.213 120.726 120.400 0.188 0.000 2.921 135 D HA 0.127 4.767 4.640 -0.001 0.000 0.329 135 D C 1.020 177.323 176.300 0.005 0.000 1.293 135 D CA -0.596 53.481 54.000 0.128 0.000 0.964 135 D CB -0.156 40.727 40.800 0.139 0.000 1.435 135 D HN 0.272 nan 8.370 nan 0.000 0.548 136 V N -1.975 117.804 119.914 -0.225 0.000 2.913 136 V HA 0.052 4.171 4.120 -0.001 0.000 0.260 136 V C 1.469 177.299 176.094 -0.441 0.000 1.098 136 V CA 1.082 63.157 62.300 -0.374 0.000 1.121 136 V CB -1.275 30.230 31.823 -0.530 0.000 0.714 136 V HN 0.409 nan 8.190 nan 0.000 0.487 137 F N 2.116 122.081 119.950 0.026 0.000 2.789 137 F HA 0.650 5.176 4.527 -0.001 0.000 0.300 137 F C 1.357 177.176 175.800 0.031 0.000 1.132 137 F CA 0.334 58.349 58.000 0.025 0.000 1.404 137 F CB -0.126 38.889 39.000 0.025 0.000 1.114 137 F HN 0.488 nan 8.300 nan 0.000 0.584 138 G N -0.090 108.794 108.800 0.140 0.000 2.368 138 G HA2 0.072 4.031 3.960 -0.001 0.000 0.301 138 G HA3 0.072 4.031 3.960 -0.001 0.000 0.301 138 G C -1.549 173.405 174.900 0.089 0.000 1.640 138 G CA -1.263 43.897 45.100 0.100 0.000 0.941 138 G HN 0.054 nan 8.290 nan 0.000 0.695 139 N N 0.971 119.700 118.700 0.048 0.000 2.529 139 N HA 0.444 5.184 4.740 -0.001 0.000 0.278 139 N C -0.589 174.958 175.510 0.060 0.000 1.146 139 N CA -0.266 52.807 53.050 0.038 0.000 0.980 139 N CB 0.643 39.115 38.487 -0.025 0.000 1.124 139 N HN 0.576 nan 8.380 nan 0.000 0.458 140 D N 0.775 121.238 120.400 0.105 0.000 2.737 140 D HA -0.184 4.456 4.640 -0.001 0.000 0.238 140 D C -0.457 175.915 176.300 0.119 0.000 1.157 140 D CA 0.868 54.902 54.000 0.056 0.000 0.694 140 D CB -0.685 40.078 40.800 -0.062 0.000 1.021 140 D HN 0.601 nan 8.370 nan 0.000 0.420 141 R N -0.843 119.770 120.500 0.189 0.000 2.787 141 R HA 0.815 5.154 4.340 -0.001 0.000 0.271 141 R C -0.169 176.243 176.300 0.187 0.000 0.993 141 R CA -0.938 55.249 56.100 0.146 0.000 0.993 141 R CB 2.191 32.569 30.300 0.129 0.000 1.155 141 R HN -0.032 nan 8.270 nan 0.000 0.486 142 R N 0.556 121.108 120.500 0.085 0.000 2.771 142 R HA 0.524 4.863 4.340 -0.001 0.000 0.274 142 R C -0.886 175.433 176.300 0.033 0.000 0.987 142 R CA -1.203 54.927 56.100 0.050 0.000 0.908 142 R CB 2.093 32.358 30.300 -0.059 0.000 1.213 142 R HN 0.488 nan 8.270 nan 0.000 0.468 143 R N 0.624 121.143 120.500 0.032 0.000 2.686 143 R HA 0.519 4.859 4.340 -0.001 0.000 0.283 143 R C 0.167 176.472 176.300 0.009 0.000 0.978 143 R CA -0.224 55.886 56.100 0.015 0.000 0.897 143 R CB 1.785 32.094 30.300 0.016 0.000 1.192 143 R HN 0.889 nan 8.270 nan 0.000 0.457 144 G N 2.683 111.483 108.800 -0.000 0.000 2.575 144 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.267 144 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.267 144 G C -0.698 174.198 174.900 -0.007 0.000 1.264 144 G CA -0.380 44.718 45.100 -0.002 0.000 0.935 144 G HN 0.573 nan 8.290 nan 0.000 0.568 145 N N 0.293 118.992 118.700 -0.001 0.000 2.461 145 N HA 0.490 5.230 4.740 -0.001 0.000 0.284 145 N C -0.093 175.426 175.510 0.015 0.000 1.049 145 N CA 0.192 53.240 53.050 -0.004 0.000 0.889 145 N CB 2.016 40.500 38.487 -0.004 0.000 1.365 145 N HN 1.101 nan 8.380 nan 0.000 0.499 146 V N 0.530 120.456 119.914 0.020 0.000 2.612 146 V HA 0.710 4.830 4.120 -0.001 0.000 0.301 146 V C -2.072 174.044 176.094 0.037 0.000 1.046 146 V CA -1.752 60.575 62.300 0.046 0.000 0.946 146 V CB 1.397 33.261 31.823 0.069 0.000 1.003 146 V HN 0.416 nan 8.190 nan 0.000 0.459 147 P HA 0.516 nan 4.420 nan 0.000 0.277 147 P C -0.581 176.799 177.300 0.133 0.000 1.240 147 P CA -0.109 63.043 63.100 0.087 0.000 0.798 147 P CB 1.122 32.848 31.700 0.044 0.000 0.979 148 C N 0.237 119.647 119.300 0.184 0.000 3.307 148 C HA 0.573 5.033 4.460 -0.001 0.000 0.333 148 C C -0.202 174.700 174.990 -0.147 0.000 1.291 148 C CA -1.169 57.910 59.018 0.102 0.000 1.273 148 C CB 1.324 29.082 27.740 0.031 0.000 1.580 148 C HN 0.753 nan 8.230 nan 0.000 0.481 149 R N 1.217 121.422 120.500 -0.491 0.000 2.543 149 R HA 0.602 4.941 4.340 -0.001 0.000 0.277 149 R C -0.014 176.090 176.300 -0.327 0.000 1.074 149 R CA 0.208 55.750 56.100 -0.931 0.000 1.076 149 R CB 0.781 30.595 30.300 -0.809 0.000 0.993 149 R HN 1.277 nan 8.270 nan 0.000 0.459 150 V N 0.799 120.561 119.914 -0.255 0.000 3.074 150 V HA 0.391 4.510 4.120 -0.001 0.000 0.314 150 V C 0.398 176.545 176.094 0.088 0.000 1.117 150 V CA -0.566 61.719 62.300 -0.024 0.000 1.014 150 V CB 1.958 33.770 31.823 -0.018 0.000 1.057 150 V HN 1.007 nan 8.190 nan 0.000 0.438 151 E N 1.130 121.405 120.200 0.126 0.000 2.476 151 E HA 0.315 4.665 4.350 -0.001 0.000 0.199 151 E C 0.502 177.110 176.600 0.012 0.000 1.021 151 E CA 0.529 56.997 56.400 0.114 0.000 0.907 151 E CB 0.597 30.313 29.700 0.027 0.000 0.974 151 E HN 0.992 nan 8.360 nan 0.000 0.489 152 S N 0.123 115.835 115.700 0.020 0.000 2.570 152 S HA 0.635 5.105 4.470 -0.001 0.000 0.270 152 S C -1.023 173.588 174.600 0.018 0.000 1.149 152 S CA -1.028 57.178 58.200 0.010 0.000 0.837 152 S CB 1.636 64.848 63.200 0.021 0.000 1.124 152 S HN 0.141 nan 8.310 nan 0.000 0.465 153 L N 1.412 122.639 121.223 0.007 0.000 2.401 153 L HA 0.540 4.880 4.340 -0.001 0.000 0.266 153 L C -0.610 176.236 176.870 -0.040 0.000 0.991 153 L CA -0.860 53.984 54.840 0.006 0.000 0.818 153 L CB 1.948 44.027 42.059 0.033 0.000 1.321 153 L HN 0.803 nan 8.230 nan 0.000 0.413 154 D N 1.294 121.666 120.400 -0.046 0.000 2.455 154 D HA -0.038 4.601 4.640 -0.001 0.000 0.241 154 D C 0.465 176.661 176.300 -0.173 0.000 1.138 154 D CA 0.246 54.185 54.000 -0.103 0.000 0.877 154 D CB 1.468 42.223 40.800 -0.075 0.000 1.187 154 D HN 0.545 nan 8.370 nan 0.000 0.451 155 E N 1.291 121.311 120.200 -0.300 0.000 2.478 155 E HA -0.084 4.266 4.350 -0.001 0.000 0.198 155 E C 1.909 178.136 176.600 -0.622 0.000 1.046 155 E CA 0.315 56.463 56.400 -0.419 0.000 0.870 155 E CB -0.288 29.020 29.700 -0.653 0.000 0.818 155 E HN 0.610 nan 8.360 nan 0.000 0.527 156 C N -0.474 118.451 119.300 -0.625 0.000 2.432 156 C HA 0.078 4.537 4.460 -0.001 0.000 0.280 156 C C 0.742 175.608 174.990 -0.207 0.000 1.353 156 C CA -0.500 58.069 59.018 -0.747 0.000 1.766 156 C CB -0.873 26.302 27.740 -0.941 0.000 1.924 156 C HN 0.252 nan 8.230 nan 0.000 0.509 157 F N 0.555 120.379 119.950 -0.210 0.000 2.722 157 F HA 0.685 5.211 4.527 -0.001 0.000 0.336 157 F C -1.270 174.537 175.800 0.012 0.000 1.216 157 F CA -0.883 57.098 58.000 -0.032 0.000 1.065 157 F CB 0.713 39.715 39.000 0.002 0.000 1.325 157 F HN 0.012 nan 8.300 nan 0.000 0.524 158 L N 6.476 127.636 121.223 -0.106 0.000 2.371 158 L HA 0.738 5.077 4.340 -0.001 0.000 0.262 158 L C -1.507 175.282 176.870 -0.135 0.000 1.006 158 L CA -1.149 53.697 54.840 0.010 0.000 0.818 158 L CB 2.542 44.671 42.059 0.117 0.000 1.354 158 L HN 0.680 nan 8.230 nan 0.000 0.415 159 L N 3.224 124.460 121.223 0.020 0.000 2.445 159 L HA 0.725 5.065 4.340 -0.001 0.000 0.262 159 L C -1.175 175.830 176.870 0.226 0.000 0.974 159 L CA -0.356 54.505 54.840 0.035 0.000 0.822 159 L CB 2.167 44.251 42.059 0.042 0.000 1.339 159 L HN 0.779 nan 8.230 nan 0.000 0.409 160 M N 1.715 121.446 119.600 0.219 0.000 2.618 160 M HA 0.606 5.086 4.480 -0.001 0.000 0.281 160 M C -1.386 175.066 176.300 0.252 0.000 1.267 160 M CA -0.984 54.472 55.300 0.261 0.000 0.845 160 M CB 2.182 34.868 32.600 0.144 0.000 1.732 160 M HN 0.446 nan 8.290 nan 0.000 0.461 161 R N 0.994 121.577 120.500 0.138 0.000 2.491 161 R HA 0.225 4.564 4.340 -0.001 0.000 0.283 161 R C 0.962 177.228 176.300 -0.057 0.000 1.072 161 R CA -0.221 55.896 56.100 0.028 0.000 1.048 161 R CB 0.822 31.048 30.300 -0.123 0.000 0.983 161 R HN 0.729 nan 8.270 nan 0.000 0.450 162 R N 2.629 123.065 120.500 -0.108 0.000 2.105 162 R HA -0.130 4.209 4.340 -0.001 0.000 0.239 162 R C 1.250 177.497 176.300 -0.087 0.000 1.135 162 R CA 1.495 57.538 56.100 -0.095 0.000 0.967 162 R CB -0.003 30.222 30.300 -0.124 0.000 0.861 162 R HN 0.589 nan 8.270 nan 0.000 0.442 163 L N -0.032 121.121 121.223 -0.116 0.000 2.591 163 L HA 0.089 4.428 4.340 -0.001 0.000 0.228 163 L C 0.327 177.140 176.870 -0.096 0.000 1.133 163 L CA 0.609 55.389 54.840 -0.099 0.000 0.880 163 L CB 0.263 42.256 42.059 -0.111 0.000 1.033 163 L HN -0.004 nan 8.230 nan 0.000 0.450 164 K N 0.987 121.322 120.400 -0.110 0.000 3.029 164 K HA 0.284 4.603 4.320 -0.001 0.000 0.169 164 K C -2.487 174.061 176.600 -0.088 0.000 1.090 164 K CA -1.323 54.895 56.287 -0.116 0.000 0.883 164 K CB 1.317 33.704 32.500 -0.188 0.000 1.080 164 K HN -0.096 nan 8.250 nan 0.000 0.613 165 P HA 0.229 nan 4.420 nan 0.000 0.277 165 P C -0.299 177.010 177.300 0.015 0.000 1.271 165 P CA -0.437 62.664 63.100 0.001 0.000 0.795 165 P CB 1.287 32.998 31.700 0.017 0.000 1.101 166 V N 0.568 120.510 119.914 0.046 0.000 2.876 166 V HA 0.389 4.508 4.120 -0.001 0.000 0.312 166 V C 0.216 176.348 176.094 0.064 0.000 1.085 166 V CA -0.798 61.539 62.300 0.061 0.000 0.945 166 V CB 1.900 33.768 31.823 0.075 0.000 1.017 166 V HN 0.347 nan 8.190 nan 0.000 0.428 167 L N 2.694 123.949 121.223 0.053 0.000 2.325 167 L HA 0.535 4.874 4.340 -0.001 0.000 0.278 167 L C 0.062 176.928 176.870 -0.007 0.000 1.023 167 L CA -0.512 54.328 54.840 0.001 0.000 0.811 167 L CB 1.631 43.688 42.059 -0.002 0.000 1.249 167 L HN 0.620 nan 8.230 nan 0.000 0.431 168 N N 0.188 118.827 118.700 -0.102 0.000 2.503 168 N HA 0.141 4.881 4.740 -0.001 0.000 0.267 168 N C -0.373 175.097 175.510 -0.067 0.000 1.214 168 N CA -0.160 52.875 53.050 -0.025 0.000 0.959 168 N CB 0.754 39.185 38.487 -0.094 0.000 1.142 168 N HN 0.551 nan 8.380 nan 0.000 0.455 169 S N 0.732 116.517 115.700 0.141 0.000 2.566 169 S HA -0.054 4.415 4.470 -0.001 0.000 0.280 169 S C 0.416 174.967 174.600 -0.082 0.000 1.343 169 S CA 0.114 58.365 58.200 0.085 0.000 1.036 169 S CB 0.150 63.463 63.200 0.188 0.000 0.866 169 S HN 0.462 nan 8.310 nan 0.000 0.526 170 Y N 0.388 120.746 120.300 0.096 0.000 2.510 170 Y HA 0.058 4.607 4.550 -0.001 0.000 0.273 170 Y C 1.760 177.666 175.900 0.008 0.000 1.119 170 Y CA 0.133 58.273 58.100 0.066 0.000 1.286 170 Y CB 0.115 38.605 38.460 0.051 0.000 1.061 170 Y HN 0.628 nan 8.280 nan 0.000 0.542 171 D N -0.823 119.631 120.400 0.090 0.000 2.388 171 D HA 0.124 4.763 4.640 -0.001 0.000 0.221 171 D C 0.088 176.298 176.300 -0.149 0.000 1.133 171 D CA 0.326 54.322 54.000 -0.006 0.000 0.831 171 D CB -0.199 40.609 40.800 0.013 0.000 0.962 171 D HN 0.196 nan 8.370 nan 0.000 0.502 172 M N 0.287 119.701 119.600 -0.310 0.000 2.572 172 M HA 0.356 4.836 4.480 -0.001 0.000 0.299 172 M C -1.522 174.365 176.300 -0.688 0.000 1.205 172 M CA -0.775 54.155 55.300 -0.616 0.000 0.876 172 M CB 2.685 34.657 32.600 -1.045 0.000 1.728 172 M HN -0.187 nan 8.290 nan 0.000 0.458 173 Q N 0.827 120.269 119.800 -0.598 0.000 2.345 173 Q HA 0.942 5.282 4.340 -0.001 0.000 0.275 173 Q C -0.599 175.155 176.000 -0.410 0.000 1.063 173 Q CA -0.536 54.830 55.803 -0.727 0.000 0.819 173 Q CB 2.272 30.503 28.738 -0.844 0.000 1.356 173 Q HN 0.965 nan 8.270 nan 0.000 0.418 174 G N 0.350 108.917 108.800 -0.388 0.000 2.278 174 G HA2 0.129 4.088 3.960 -0.001 0.000 0.265 174 G HA3 0.129 4.088 3.960 -0.001 0.000 0.265 174 G C -1.257 173.437 174.900 -0.344 0.000 1.329 174 G CA -0.516 44.449 45.100 -0.224 0.000 1.017 174 G HN 0.499 nan 8.290 nan 0.000 0.472 175 F N 1.824 121.904 119.950 0.217 0.000 2.805 175 F HA 0.481 5.007 4.527 -0.001 0.000 0.317 175 F C 0.584 176.297 175.800 -0.144 0.000 1.146 175 F CA -0.325 57.696 58.000 0.035 0.000 1.265 175 F CB 0.623 39.539 39.000 -0.140 0.000 0.992 175 F HN 0.335 nan 8.300 nan 0.000 0.511 176 H N -1.903 117.528 119.070 0.603 0.000 3.012 176 H HA 0.251 4.806 4.556 -0.001 0.000 0.367 176 H C -0.287 175.317 175.328 0.461 0.000 1.211 176 H CA -1.184 55.108 56.048 0.406 0.000 1.139 176 H CB 1.369 31.380 29.762 0.415 0.000 1.838 176 H HN 0.097 nan 8.280 nan 0.000 0.550 177 Y N -1.183 119.275 120.300 0.264 0.000 4.907 177 Y HA -0.361 4.188 4.550 -0.001 0.000 0.246 177 Y C 1.421 177.373 175.900 0.087 0.000 0.968 177 Y CA 1.160 59.374 58.100 0.189 0.000 1.961 177 Y CB -2.819 35.815 38.460 0.290 0.000 1.487 177 Y HN 0.712 nan 8.280 nan 0.000 0.575 178 Y N -2.900 117.273 120.300 -0.213 0.000 2.516 178 Y HA 0.310 4.860 4.550 -0.001 0.000 0.291 178 Y C 1.982 177.774 175.900 -0.181 0.000 1.131 178 Y CA 0.708 58.446 58.100 -0.603 0.000 1.281 178 Y CB -0.827 36.934 38.460 -1.165 0.000 1.013 178 Y HN 0.049 nan 8.280 nan 0.000 0.554 179 G N 0.909 109.541 108.800 -0.281 0.000 2.404 179 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.214 179 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.214 179 G C 1.834 176.721 174.900 -0.021 0.000 1.189 179 G CA 0.905 45.928 45.100 -0.130 0.000 0.789 179 G HN 0.556 nan 8.290 nan 0.000 0.533 180 A N 1.052 123.881 122.820 0.015 0.000 1.902 180 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 180 A C 2.027 179.609 177.584 -0.004 0.000 1.181 180 A CA 2.285 54.336 52.037 0.024 0.000 0.623 180 A CB -0.686 18.382 19.000 0.112 0.000 0.818 180 A HN 0.415 nan 8.150 nan 0.000 0.443 181 D N -0.768 119.706 120.400 0.123 0.000 2.123 181 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 181 D C 1.738 178.125 176.300 0.146 0.000 0.992 181 D CA 1.375 55.502 54.000 0.212 0.000 0.833 181 D CB -0.173 40.942 40.800 0.525 0.000 0.954 181 D HN 0.254 nan 8.370 nan 0.000 0.455 182 L N -0.101 121.184 121.223 0.103 0.000 2.046 182 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 182 L C 2.199 179.106 176.870 0.063 0.000 1.077 182 L CA 1.442 56.335 54.840 0.089 0.000 0.747 182 L CB -0.435 41.678 42.059 0.090 0.000 0.896 182 L HN 0.284 nan 8.230 nan 0.000 0.432 183 C N -1.097 118.218 119.300 0.025 0.000 2.440 183 C HA -0.084 4.375 4.460 -0.001 0.000 0.278 183 C C 2.670 177.624 174.990 -0.060 0.000 1.295 183 C CA 0.477 59.497 59.018 0.003 0.000 1.738 183 C CB -0.982 26.755 27.740 -0.005 0.000 1.987 183 C HN 0.524 nan 8.230 nan 0.000 0.492 184 L N 0.288 121.415 121.223 -0.161 0.000 2.056 184 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 184 L C 2.870 179.591 176.870 -0.249 0.000 1.078 184 L CA 1.240 55.880 54.840 -0.333 0.000 0.749 184 L CB -0.679 40.984 42.059 -0.660 0.000 0.901 184 L HN 0.324 nan 8.230 nan 0.000 0.433 185 Q N -0.121 119.688 119.800 0.016 0.000 2.124 185 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 185 Q C 2.442 178.527 176.000 0.141 0.000 0.977 185 Q CA 1.658 57.576 55.803 0.193 0.000 0.850 185 Q CB -0.440 28.442 28.738 0.239 0.000 0.901 185 Q HN 0.541 nan 8.270 nan 0.000 0.429 186 A N 1.132 123.999 122.820 0.078 0.000 1.908 186 A HA -0.253 4.067 4.320 -0.001 0.000 0.218 186 A C 2.051 179.683 177.584 0.078 0.000 1.181 186 A CA 1.816 53.899 52.037 0.076 0.000 0.627 186 A CB -0.526 18.515 19.000 0.069 0.000 0.818 186 A HN 0.466 nan 8.150 nan 0.000 0.445 187 E N -1.245 118.982 120.200 0.046 0.000 2.072 187 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 187 E C 1.603 178.314 176.600 0.185 0.000 0.985 187 E CA 1.196 57.649 56.400 0.088 0.000 0.801 187 E CB -0.232 29.520 29.700 0.086 0.000 0.750 187 E HN 0.536 nan 8.360 nan 0.000 0.452 188 F N 0.690 120.729 119.950 0.149 0.000 2.202 188 F HA -0.121 4.406 4.527 -0.001 0.000 0.301 188 F C 1.950 177.771 175.800 0.034 0.000 1.082 188 F CA 0.880 58.922 58.000 0.070 0.000 1.313 188 F CB -0.406 38.612 39.000 0.029 0.000 1.024 188 F HN 0.091 nan 8.300 nan 0.000 0.495 189 L N -0.979 120.382 121.223 0.230 0.000 2.599 189 L HA 0.170 4.509 4.340 -0.001 0.000 0.230 189 L C 1.690 178.611 176.870 0.085 0.000 1.141 189 L CA 0.738 55.651 54.840 0.122 0.000 0.877 189 L CB -0.758 41.357 42.059 0.093 0.000 1.009 189 L HN 0.381 nan 8.230 nan 0.000 0.447 190 G N -0.428 108.433 108.800 0.102 0.000 2.141 190 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.231 190 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.231 190 G C 0.318 175.244 174.900 0.043 0.000 0.984 190 G CA -0.167 44.976 45.100 0.072 0.000 0.660 190 G HN 0.530 nan 8.290 nan 0.000 0.525 191 G N -1.148 107.678 108.800 0.042 0.000 3.175 191 G HA2 0.821 4.780 3.960 -0.001 0.000 0.255 191 G HA3 0.821 4.780 3.960 -0.001 0.000 0.255 191 G C -0.416 174.500 174.900 0.027 0.000 1.352 191 G CA -0.923 44.191 45.100 0.023 0.000 1.037 191 G HN 0.449 nan 8.290 nan 0.000 0.556 192 R N -1.478 119.060 120.500 0.063 0.000 2.867 192 R HA 0.716 5.055 4.340 -0.001 0.000 0.268 192 R C -0.967 175.433 176.300 0.165 0.000 1.014 192 R CA -0.733 55.394 56.100 0.045 0.000 0.946 192 R CB 2.374 32.712 30.300 0.063 0.000 1.208 192 R HN 0.703 nan 8.270 nan 0.000 0.477 193 A N 1.333 124.188 122.820 0.059 0.000 2.374 193 A HA 0.745 5.064 4.320 -0.001 0.000 0.317 193 A C -1.678 175.911 177.584 0.008 0.000 1.094 193 A CA -0.449 51.669 52.037 0.135 0.000 0.765 193 A CB 0.949 19.990 19.000 0.069 0.000 1.268 193 A HN 0.606 nan 8.150 nan 0.000 0.438 194 Y N -0.044 120.292 120.300 0.059 0.000 2.524 194 Y HA 0.583 5.133 4.550 -0.001 0.000 0.347 194 Y C 0.412 176.314 175.900 0.003 0.000 1.005 194 Y CA -0.327 57.776 58.100 0.003 0.000 1.025 194 Y CB 2.379 40.802 38.460 -0.062 0.000 1.275 194 Y HN 0.895 nan 8.280 nan 0.000 0.460 195 A N 4.478 127.373 122.820 0.124 0.000 2.289 195 A HA 0.693 5.012 4.320 -0.001 0.000 0.298 195 A C -0.264 177.386 177.584 0.109 0.000 1.208 195 A CA -0.460 51.638 52.037 0.102 0.000 0.845 195 A CB -0.448 18.593 19.000 0.068 0.000 1.125 195 A HN 0.719 nan 8.150 nan 0.000 0.517 196 I N -0.959 119.654 120.570 0.071 0.000 3.062 196 I HA 0.550 4.719 4.170 -0.001 0.000 0.316 196 I C -0.427 175.735 176.117 0.076 0.000 1.041 196 I CA -0.943 60.377 61.300 0.034 0.000 1.069 196 I CB 1.408 39.375 38.000 -0.054 0.000 1.300 196 I HN 0.396 nan 8.210 nan 0.000 0.518 197 D N 2.744 123.193 120.400 0.081 0.000 2.456 197 D HA 0.294 4.934 4.640 -0.001 0.000 0.219 197 D C -1.659 174.749 176.300 0.180 0.000 1.126 197 D CA 0.056 54.142 54.000 0.144 0.000 0.890 197 D CB 0.396 41.274 40.800 0.129 0.000 1.025 197 D HN 0.493 nan 8.370 nan 0.000 0.511 198 F N 5.291 125.197 119.950 -0.073 0.000 3.090 198 F HA 0.145 4.671 4.527 -0.001 0.000 0.381 198 F C -1.062 174.566 175.800 -0.287 0.000 1.231 198 F CA -0.809 57.084 58.000 -0.179 0.000 1.177 198 F CB 0.494 39.348 39.000 -0.243 0.000 1.598 198 F HN 0.310 nan 8.300 nan 0.000 0.589 199 H N 6.720 125.337 119.070 -0.755 0.000 2.848 199 H HA 0.519 5.074 4.556 -0.001 0.000 0.317 199 H C -1.151 173.636 175.328 -0.902 0.000 1.046 199 H CA 0.506 56.045 56.048 -0.850 0.000 1.470 199 H CB 0.964 30.166 29.762 -0.934 0.000 1.483 199 H HN 0.696 nan 8.280 nan 0.000 0.548 200 L N 2.713 123.170 121.223 -1.276 0.000 2.301 200 L HA 0.429 4.768 4.340 -0.001 0.000 0.249 200 L C -0.771 175.686 176.870 -0.689 0.000 1.069 200 L CA -1.186 53.084 54.840 -0.950 0.000 0.865 200 L CB 1.432 43.052 42.059 -0.731 0.000 1.467 200 L HN 0.650 nan 8.230 nan 0.000 0.419 201 H N 0.050 118.875 119.070 -0.408 0.000 2.504 201 H HA 0.344 4.899 4.556 -0.001 0.000 0.322 201 H C -1.378 173.980 175.328 0.050 0.000 1.055 201 H CA -0.523 55.436 56.048 -0.148 0.000 1.231 201 H CB 0.757 30.493 29.762 -0.044 0.000 1.417 201 H HN 0.848 nan 8.280 nan 0.000 0.472 202 H N 7.058 126.066 119.070 -0.103 0.000 2.638 202 H HA 0.096 4.651 4.556 -0.001 0.000 0.303 202 H C -1.141 174.030 175.328 -0.261 0.000 1.034 202 H CA -0.793 55.131 56.048 -0.206 0.000 1.225 202 H CB 0.315 30.021 29.762 -0.094 0.000 1.394 202 H HN 0.603 nan 8.280 nan 0.000 0.477 203 Y N 3.148 123.152 120.300 -0.494 0.000 2.545 203 Y HA 0.656 5.205 4.550 -0.001 0.000 0.324 203 Y C 0.551 176.214 175.900 -0.396 0.000 1.220 203 Y CA -0.356 57.450 58.100 -0.490 0.000 1.290 203 Y CB 0.626 38.773 38.460 -0.521 0.000 1.355 203 Y HN 0.835 nan 8.280 nan 0.000 0.516 204 G N 0.844 109.580 108.800 -0.108 0.000 2.690 204 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.686 204 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.686 204 G C -1.423 173.341 174.900 -0.227 0.000 1.277 204 G CA -1.027 43.984 45.100 -0.148 0.000 0.799 204 G HN 0.882 nan 8.290 nan 0.000 0.613 205 R N 0.353 120.759 120.500 -0.157 0.000 2.514 205 R HA 0.726 5.065 4.340 -0.001 0.000 0.301 205 R C 0.653 176.899 176.300 -0.089 0.000 0.962 205 R CA -0.212 55.793 56.100 -0.158 0.000 0.882 205 R CB 1.832 32.051 30.300 -0.134 0.000 1.143 205 R HN 1.366 nan 8.270 nan 0.000 0.452 206 A N 3.580 126.370 122.820 -0.051 0.000 2.540 206 A HA 0.087 4.406 4.320 -0.001 0.000 0.239 206 A C 0.083 177.655 177.584 -0.019 0.000 1.061 206 A CA 0.102 52.132 52.037 -0.012 0.000 0.758 206 A CB 0.062 19.061 19.000 -0.002 0.000 0.991 206 A HN 0.764 nan 8.150 nan 0.000 0.502 207 I N 1.479 122.046 120.570 -0.004 0.000 2.707 207 I HA 0.579 4.749 4.170 -0.001 0.000 0.309 207 I C 0.843 176.964 176.117 0.007 0.000 1.001 207 I CA -0.851 60.449 61.300 -0.001 0.000 1.129 207 I CB 1.605 39.606 38.000 0.001 0.000 1.308 207 I HN 0.802 nan 8.210 nan 0.000 0.466 208 A N 4.078 126.906 122.820 0.013 0.000 2.546 208 A HA 0.173 4.492 4.320 -0.001 0.000 0.243 208 A C -0.627 176.992 177.584 0.058 0.000 1.063 208 A CA 0.453 52.508 52.037 0.030 0.000 0.757 208 A CB -0.112 18.916 19.000 0.045 0.000 0.991 208 A HN 0.667 nan 8.150 nan 0.000 0.503 209 D N 1.194 121.639 120.400 0.074 0.000 2.738 209 D HA 0.123 4.762 4.640 -0.001 0.000 0.218 209 D C 0.916 177.303 176.300 0.145 0.000 1.345 209 D CA -0.104 53.969 54.000 0.121 0.000 0.943 209 D CB 0.864 41.778 40.800 0.190 0.000 1.514 209 D HN 0.683 nan 8.370 nan 0.000 0.585 210 E N 2.564 122.863 120.200 0.166 0.000 2.209 210 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 210 E C 0.605 177.312 176.600 0.178 0.000 0.993 210 E CA 0.732 57.251 56.400 0.198 0.000 0.819 210 E CB -0.036 29.750 29.700 0.143 0.000 0.745 210 E HN 0.283 nan 8.360 nan 0.000 0.477 211 N N 0.209 119.014 118.700 0.176 0.000 2.381 211 N HA -0.123 4.617 4.740 -0.001 0.000 0.182 211 N C 1.441 177.023 175.510 0.120 0.000 1.025 211 N CA 0.925 54.097 53.050 0.203 0.000 0.888 211 N CB -0.309 38.383 38.487 0.343 0.000 0.965 211 N HN 0.255 nan 8.380 nan 0.000 0.438 212 F N 1.813 121.569 119.950 -0.323 0.000 2.075 212 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 212 F C 2.172 177.867 175.800 -0.174 0.000 1.113 212 F CA 1.726 59.396 58.000 -0.551 0.000 1.218 212 F CB -0.517 37.997 39.000 -0.810 0.000 0.984 212 F HN 0.094 nan 8.300 nan 0.000 0.472 213 H N -0.781 118.303 119.070 0.024 0.000 2.387 213 H HA -0.101 4.454 4.556 -0.001 0.000 0.299 213 H C 2.405 177.684 175.328 -0.082 0.000 1.090 213 H CA 1.674 57.692 56.048 -0.051 0.000 1.332 213 H CB -0.254 29.544 29.762 0.061 0.000 1.386 213 H HN 0.197 nan 8.280 nan 0.000 0.516 214 R N 0.868 121.415 120.500 0.077 0.000 2.080 214 R HA -0.134 4.205 4.340 -0.001 0.000 0.236 214 R C 1.907 178.192 176.300 -0.024 0.000 1.137 214 R CA 1.532 57.652 56.100 0.033 0.000 0.943 214 R CB -0.312 30.024 30.300 0.061 0.000 0.846 214 R HN 0.305 nan 8.270 nan 0.000 0.431 215 L N 0.190 121.413 121.223 0.001 0.000 2.217 215 L HA -0.069 4.270 4.340 -0.001 0.000 0.211 215 L C 2.859 179.565 176.870 -0.274 0.000 1.107 215 L CA 0.973 55.812 54.840 -0.002 0.000 0.783 215 L CB -0.380 41.852 42.059 0.289 0.000 0.919 215 L HN 0.270 nan 8.230 nan 0.000 0.442 216 R N 0.163 120.408 120.500 -0.426 0.000 2.083 216 R HA -0.217 4.122 4.340 -0.001 0.000 0.237 216 R C 2.260 178.334 176.300 -0.377 0.000 1.137 216 R CA 1.773 57.461 56.100 -0.686 0.000 0.951 216 R CB -0.112 29.905 30.300 -0.471 0.000 0.851 216 R HN 0.427 nan 8.270 nan 0.000 0.434 217 Q N -0.120 119.556 119.800 -0.207 0.000 2.079 217 Q HA -0.170 4.170 4.340 -0.001 0.000 0.200 217 Q C 1.976 177.894 176.000 -0.136 0.000 0.974 217 Q CA 1.747 57.468 55.803 -0.137 0.000 0.840 217 Q CB 0.033 28.724 28.738 -0.079 0.000 0.898 217 Q HN 0.517 nan 8.270 nan 0.000 0.430 218 E N 0.011 120.130 120.200 -0.135 0.000 2.106 218 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 218 E C 2.034 178.567 176.600 -0.111 0.000 0.984 218 E CA 0.767 57.096 56.400 -0.119 0.000 0.806 218 E CB 0.035 29.666 29.700 -0.114 0.000 0.750 218 E HN 0.321 nan 8.360 nan 0.000 0.458 219 M N 0.334 119.854 119.600 -0.135 0.000 2.117 219 M HA -0.117 4.362 4.480 -0.001 0.000 0.262 219 M C 2.487 178.800 176.300 0.023 0.000 1.065 219 M CA 1.209 56.498 55.300 -0.018 0.000 1.114 219 M CB -0.876 31.590 32.600 -0.224 0.000 1.361 219 M HN 0.114 nan 8.290 nan 0.000 0.408 220 A N -0.127 122.633 122.820 -0.100 0.000 1.877 220 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 220 A C 2.068 179.606 177.584 -0.077 0.000 1.186 220 A CA 1.566 53.556 52.037 -0.079 0.000 0.620 220 A CB -0.745 18.182 19.000 -0.121 0.000 0.822 220 A HN 0.587 nan 8.150 nan 0.000 0.443 221 Q N -0.646 119.090 119.800 -0.106 0.000 2.084 221 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 221 Q C 2.200 178.083 176.000 -0.195 0.000 0.978 221 Q CA 1.921 57.643 55.803 -0.136 0.000 0.844 221 Q CB -0.171 28.493 28.738 -0.125 0.000 0.898 221 Q HN 0.753 nan 8.270 nan 0.000 0.426 222 K N -0.139 120.142 120.400 -0.198 0.000 1.991 222 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 222 K C 1.551 177.890 176.600 -0.435 0.000 1.045 222 K CA 1.238 57.311 56.287 -0.356 0.000 0.937 222 K CB -0.072 32.215 32.500 -0.356 0.000 0.720 222 K HN 0.125 nan 8.250 nan 0.000 0.438 223 Y N 1.340 121.646 120.300 0.010 0.000 2.519 223 Y HA 0.017 4.567 4.550 -0.001 0.000 0.287 223 Y C 2.148 178.141 175.900 0.155 0.000 1.128 223 Y CA 0.987 59.231 58.100 0.240 0.000 1.282 223 Y CB -0.036 38.591 38.460 0.278 0.000 1.027 223 Y HN 0.195 nan 8.280 nan 0.000 0.551 224 R N 0.630 121.171 120.500 0.068 0.000 2.193 224 R HA -0.145 4.194 4.340 -0.001 0.000 0.229 224 R C 1.722 177.955 176.300 -0.111 0.000 1.110 224 R CA 1.288 57.381 56.100 -0.013 0.000 0.988 224 R CB -0.507 29.734 30.300 -0.098 0.000 0.871 224 R HN 0.252 nan 8.270 nan 0.000 0.458 225 R N -0.077 120.211 120.500 -0.353 0.000 2.105 225 R HA -0.095 4.244 4.340 -0.001 0.000 0.239 225 R C 1.367 177.405 176.300 -0.437 0.000 1.135 225 R CA 1.787 57.530 56.100 -0.593 0.000 0.967 225 R CB -0.090 29.442 30.300 -1.280 0.000 0.861 225 R HN 0.441 nan 8.270 nan 0.000 0.442 226 W N -1.734 119.600 121.300 0.057 0.000 2.940 226 W HA 0.226 4.885 4.660 -0.001 0.000 0.297 226 W C 0.049 176.377 176.519 -0.319 0.000 1.149 226 W CA -0.303 56.977 57.345 -0.108 0.000 1.564 226 W CB 0.251 29.674 29.460 -0.061 0.000 1.010 226 W HN -0.094 nan 8.180 nan 0.000 0.578 227 F N 2.311 122.445 119.950 0.306 0.000 2.739 227 F HA 0.319 4.846 4.527 -0.001 0.000 0.345 227 F C -2.002 173.823 175.800 0.042 0.000 1.373 227 F CA -2.237 55.870 58.000 0.178 0.000 1.160 227 F CB -0.251 38.843 39.000 0.157 0.000 1.137 227 F HN -0.403 nan 8.300 nan 0.000 0.524 228 P HA 0.100 nan 4.420 nan 0.000 0.264 228 P C 1.001 178.230 177.300 -0.118 0.000 1.193 228 P CA 1.215 64.299 63.100 -0.027 0.000 0.763 228 P CB 1.205 32.907 31.700 0.004 0.000 0.810 229 G N 2.460 111.018 108.800 -0.403 0.000 2.234 229 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 229 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 229 G C 0.467 175.070 174.900 -0.495 0.000 0.987 229 G CA 0.152 44.835 45.100 -0.695 0.000 0.625 229 G HN 0.760 nan 8.290 nan 0.000 0.532 230 R N 0.502 120.862 120.500 -0.234 0.000 2.590 230 R HA 0.493 4.833 4.340 -0.001 0.000 0.274 230 R C 0.131 176.235 176.300 -0.327 0.000 1.061 230 R CA -0.194 55.800 56.100 -0.176 0.000 1.081 230 R CB 0.070 30.346 30.300 -0.041 0.000 0.984 230 R HN 0.282 nan 8.270 nan 0.000 0.448 231 I N 5.827 126.184 120.570 -0.355 0.000 2.328 231 I HA 0.143 4.313 4.170 -0.001 0.000 0.287 231 I C -0.558 175.489 176.117 -0.116 0.000 1.012 231 I CA -0.850 60.239 61.300 -0.351 0.000 1.195 231 I CB 1.399 39.039 38.000 -0.599 0.000 1.350 231 I HN 0.458 nan 8.210 nan 0.000 0.464 232 L N 7.814 128.971 121.223 -0.110 0.000 2.276 232 L HA 0.349 4.688 4.340 -0.001 0.000 0.286 232 L C -0.254 176.652 176.870 0.061 0.000 1.061 232 L CA 0.139 54.960 54.840 -0.032 0.000 0.807 232 L CB 0.299 42.281 42.059 -0.129 0.000 1.177 232 L HN 0.440 nan 8.230 nan 0.000 0.429 233 H N 4.258 123.312 119.070 -0.026 0.000 2.473 233 H HA 0.431 4.987 4.556 -0.001 0.000 0.327 233 H C -0.783 174.559 175.328 0.023 0.000 1.105 233 H CA -0.749 55.310 56.048 0.019 0.000 1.280 233 H CB 1.303 31.082 29.762 0.028 0.000 1.450 233 H HN 0.633 nan 8.280 nan 0.000 0.492 234 C N 1.708 121.093 119.300 0.141 0.000 2.971 234 C HA 0.063 4.522 4.460 -0.001 0.000 0.310 234 C C 2.132 177.166 174.990 0.075 0.000 1.285 234 C CA -0.796 58.283 59.018 0.102 0.000 1.593 234 C CB 1.456 29.263 27.740 0.111 0.000 2.076 234 C HN 0.841 nan 8.230 nan 0.000 0.472 235 V N -0.002 119.936 119.914 0.040 0.000 2.720 235 V HA -0.122 3.998 4.120 -0.001 0.000 0.256 235 V C 1.686 177.776 176.094 -0.006 0.000 1.082 235 V CA 2.646 64.954 62.300 0.013 0.000 1.101 235 V CB -1.629 30.196 31.823 0.004 0.000 0.693 235 V HN 1.049 nan 8.190 nan 0.000 0.479 236 T N -2.588 111.978 114.554 0.019 0.000 3.148 236 T HA 0.527 4.877 4.350 -0.001 0.000 0.253 236 T C 0.938 175.698 174.700 0.100 0.000 1.134 236 T CA 0.587 62.703 62.100 0.028 0.000 1.051 236 T CB -0.193 68.718 68.868 0.071 0.000 0.959 236 T HN 1.751 nan 8.240 nan 0.000 0.525 237 G N 0.561 109.414 108.800 0.088 0.000 2.334 237 G HA2 0.206 4.165 3.960 -0.001 0.000 0.566 237 G HA3 0.206 4.165 3.960 -0.001 0.000 0.566 237 G C -1.276 173.647 174.900 0.039 0.000 1.413 237 G CA -1.400 43.745 45.100 0.075 0.000 0.993 237 G HN 0.400 nan 8.290 nan 0.000 0.642 238 R N -1.083 119.375 120.500 -0.071 0.000 2.539 238 R HA 0.548 4.887 4.340 -0.001 0.000 0.275 238 R C -0.185 176.068 176.300 -0.079 0.000 1.077 238 R CA -0.343 55.643 56.100 -0.191 0.000 1.097 238 R CB 1.312 31.407 30.300 -0.342 0.000 1.018 238 R HN 0.375 nan 8.270 nan 0.000 0.483 239 V N 2.203 122.056 119.914 -0.101 0.000 2.409 239 V HA 0.337 4.457 4.120 -0.001 0.000 0.290 239 V C -0.244 175.751 176.094 -0.164 0.000 1.017 239 V CA -1.039 61.201 62.300 -0.100 0.000 0.841 239 V CB 1.622 33.384 31.823 -0.101 0.000 1.003 239 V HN 0.913 nan 8.190 nan 0.000 0.426 240 A N 5.250 127.967 122.820 -0.172 0.000 2.410 240 A HA 0.505 4.824 4.320 -0.001 0.000 0.292 240 A C 1.059 178.481 177.584 -0.270 0.000 1.232 240 A CA -0.180 51.696 52.037 -0.268 0.000 0.893 240 A CB 0.016 18.896 19.000 -0.199 0.000 1.131 240 A HN 0.925 nan 8.150 nan 0.000 0.530 241 L N 3.117 124.159 121.223 -0.301 0.000 2.141 241 L HA 0.075 4.414 4.340 -0.001 0.000 0.209 241 L C 1.787 178.517 176.870 -0.234 0.000 1.094 241 L CA 0.977 55.691 54.840 -0.210 0.000 0.763 241 L CB -1.088 40.894 42.059 -0.127 0.000 0.908 241 L HN 1.075 nan 8.230 nan 0.000 0.437 242 G N -0.486 108.069 108.800 -0.408 0.000 2.593 242 G HA2 0.093 4.053 3.960 -0.001 0.000 0.237 242 G HA3 0.093 4.053 3.960 -0.001 0.000 0.237 242 G C 0.255 175.012 174.900 -0.238 0.000 1.312 242 G CA -0.311 44.619 45.100 -0.282 0.000 0.896 242 G HN 1.002 nan 8.290 nan 0.000 0.574 243 G N -2.144 106.577 108.800 -0.131 0.000 2.712 243 G HA2 0.491 4.450 3.960 -0.001 0.000 0.686 243 G HA3 0.491 4.450 3.960 -0.001 0.000 0.686 243 G C 1.383 176.193 174.900 -0.149 0.000 1.321 243 G CA 0.721 45.747 45.100 -0.124 0.000 0.813 243 G HN 3.217 nan 8.290 nan 0.000 0.599 244 G N 1.330 110.085 108.800 -0.076 0.000 2.596 244 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.295 244 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.295 244 G C 1.452 176.358 174.900 0.011 0.000 1.240 244 G CA 2.005 47.099 45.100 -0.010 0.000 0.985 244 G HN 2.450 nan 8.290 nan 0.000 0.555 245 W N -1.114 120.234 121.300 0.080 0.000 2.364 245 W HA -0.059 4.601 4.660 -0.001 0.000 0.281 245 W C 1.859 178.431 176.519 0.088 0.000 1.219 245 W CA 1.525 58.912 57.345 0.069 0.000 1.220 245 W CB -0.952 28.548 29.460 0.065 0.000 1.127 245 W HN 0.515 nan 8.180 nan 0.000 0.556 246 Y N 2.673 122.509 120.300 -0.773 0.000 2.421 246 Y HA -0.149 4.401 4.550 -0.001 0.000 0.292 246 Y C 2.376 178.108 175.900 -0.280 0.000 1.136 246 Y CA 1.944 59.604 58.100 -0.735 0.000 1.255 246 Y CB -0.262 37.612 38.460 -0.975 0.000 0.991 246 Y HN -0.175 nan 8.280 nan 0.000 0.552 247 E N 0.574 120.730 120.200 -0.073 0.000 2.347 247 E HA 0.014 4.363 4.350 -0.001 0.000 0.196 247 E C 0.884 177.451 176.600 -0.056 0.000 1.008 247 E CA 0.643 57.014 56.400 -0.049 0.000 0.852 247 E CB -0.512 29.174 29.700 -0.024 0.000 0.783 247 E HN 0.390 nan 8.360 nan 0.000 0.505 248 A N 2.288 125.091 122.820 -0.029 0.000 2.511 248 A HA 0.126 4.445 4.320 -0.001 0.000 0.242 248 A C 0.624 178.169 177.584 -0.065 0.000 1.069 248 A CA -0.032 51.997 52.037 -0.013 0.000 0.763 248 A CB 0.408 19.436 19.000 0.046 0.000 1.001 248 A HN -0.096 nan 8.150 nan 0.000 0.498 249 R N 0.000 120.471 120.500 -0.048 0.000 2.786 249 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 249 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 249 R CB 0.000 30.273 30.300 -0.044 0.000 0.687 249 R HN 0.000 nan 8.270 nan 0.000 0.535