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 2okr_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR XXXXXXXXXX ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.635 176.600 0.059 0.000 1.382 4 E CA 0.000 56.423 56.400 0.038 0.000 0.976 4 E CB 0.000 29.720 29.700 0.033 0.000 0.812 5 R N 2.186 122.736 120.500 0.083 0.000 2.421 5 R HA 0.365 4.701 4.340 -0.007 0.000 0.305 5 R C -2.080 174.290 176.300 0.117 0.000 1.039 5 R CA -0.903 55.281 56.100 0.140 0.000 1.003 5 R CB 0.361 30.757 30.300 0.161 0.000 0.959 5 R HN 0.234 nan 8.270 nan 0.000 0.427 6 P HA 0.146 nan 4.420 nan 0.000 0.277 6 P C -0.758 176.558 177.300 0.026 0.000 1.271 6 P CA -0.420 62.658 63.100 -0.038 0.000 0.795 6 P CB 0.519 32.084 31.700 -0.225 0.000 1.101 7 T N 0.887 115.420 114.554 -0.034 0.000 2.832 7 T HA 0.358 4.704 4.350 -0.007 0.000 0.296 7 T C -0.174 174.515 174.700 -0.018 0.000 0.968 7 T CA 0.310 62.444 62.100 0.056 0.000 1.107 7 T CB -0.355 68.529 68.868 0.027 0.000 0.916 7 T HN 0.095 nan 8.240 nan 0.000 0.517 8 F N 2.613 122.582 119.950 0.031 0.000 2.432 8 F HA 0.590 5.114 4.527 -0.004 0.000 0.329 8 F C -0.014 175.876 175.800 0.149 0.000 1.076 8 F CA -1.002 57.019 58.000 0.034 0.000 1.018 8 F CB 1.192 40.185 39.000 -0.012 0.000 1.201 8 F HN 0.581 nan 8.300 nan 0.000 0.489 9 Y N 0.113 120.506 120.300 0.154 0.000 2.524 9 Y HA 0.774 5.321 4.550 -0.005 0.000 0.347 9 Y C -1.073 174.927 175.900 0.166 0.000 1.005 9 Y CA -1.726 56.449 58.100 0.125 0.000 1.025 9 Y CB 1.365 39.863 38.460 0.064 0.000 1.275 9 Y HN 0.655 nan 8.280 nan 0.000 0.460 10 R N 3.156 123.779 120.500 0.205 0.000 2.670 10 R HA 0.709 5.045 4.340 -0.007 0.000 0.289 10 R C -1.658 174.747 176.300 0.174 0.000 0.965 10 R CA -0.498 55.678 56.100 0.127 0.000 0.899 10 R CB 1.989 32.371 30.300 0.136 0.000 1.173 10 R HN 0.999 nan 8.270 nan 0.000 0.456 11 Q N 1.791 121.692 119.800 0.168 0.000 2.426 11 Q HA 0.222 4.558 4.340 -0.007 0.000 0.278 11 Q C -1.734 174.398 176.000 0.220 0.000 1.007 11 Q CA -1.027 54.889 55.803 0.188 0.000 0.850 11 Q CB 1.898 30.755 28.738 0.199 0.000 1.427 11 Q HN 0.722 nan 8.270 nan 0.000 0.391 12 E N 3.410 123.719 120.200 0.181 0.000 2.109 12 E HA 0.439 4.785 4.350 -0.007 0.000 0.278 12 E C -1.387 175.319 176.600 0.176 0.000 0.954 12 E CA -0.535 55.983 56.400 0.197 0.000 0.779 12 E CB 0.916 30.696 29.700 0.133 0.000 1.093 12 E HN 0.597 nan 8.360 nan 0.000 0.401 13 L N 4.779 126.143 121.223 0.234 0.000 2.333 13 L HA 0.333 4.668 4.340 -0.007 0.000 0.280 13 L C -0.238 176.722 176.870 0.151 0.000 1.004 13 L CA -0.976 53.934 54.840 0.115 0.000 0.820 13 L CB 1.396 43.418 42.059 -0.062 0.000 1.247 13 L HN 0.678 nan 8.230 nan 0.000 0.416 14 N N 3.990 122.746 118.700 0.092 0.000 2.688 14 N HA -0.206 4.530 4.740 -0.007 0.000 0.258 14 N C 0.204 175.776 175.510 0.103 0.000 1.016 14 N CA 0.746 53.848 53.050 0.086 0.000 0.747 14 N CB -0.590 37.943 38.487 0.076 0.000 0.895 14 N HN 0.659 nan 8.380 nan 0.000 0.543 15 K N -2.798 117.657 120.400 0.092 0.000 3.130 15 K HA -0.255 4.061 4.320 -0.007 0.000 0.282 15 K C -0.048 176.606 176.600 0.089 0.000 1.145 15 K CA 1.666 58.000 56.287 0.077 0.000 0.831 15 K CB -1.721 30.810 32.500 0.052 0.000 1.226 15 K HN 0.771 nan 8.250 nan 0.000 0.478 16 T N -1.586 113.057 114.554 0.148 0.000 2.971 16 T HA 0.531 4.876 4.350 -0.007 0.000 0.304 16 T C -0.197 174.629 174.700 0.210 0.000 1.038 16 T CA -1.090 61.093 62.100 0.139 0.000 1.007 16 T CB 1.363 70.312 68.868 0.135 0.000 1.055 16 T HN 0.023 nan 8.240 nan 0.000 0.451 17 I N 3.837 124.448 120.570 0.068 0.000 2.452 17 I HA 0.292 4.458 4.170 -0.007 0.000 0.287 17 I C -0.569 175.538 176.117 -0.016 0.000 1.079 17 I CA -0.692 60.667 61.300 0.098 0.000 1.387 17 I CB -0.038 37.993 38.000 0.051 0.000 1.404 17 I HN 0.730 nan 8.210 nan 0.000 0.522 18 W N 5.376 126.749 121.300 0.123 0.000 2.475 18 W HA 0.454 5.111 4.660 -0.006 0.000 0.317 18 W C 0.358 176.926 176.519 0.082 0.000 1.046 18 W CA -0.600 56.856 57.345 0.185 0.000 1.215 18 W CB 1.014 30.543 29.460 0.114 0.000 1.335 18 W HN 0.428 nan 8.180 nan 0.000 0.471 19 E N 3.397 123.739 120.200 0.237 0.000 2.207 19 E HA 0.457 4.803 4.350 -0.007 0.000 0.250 19 E C -1.064 175.613 176.600 0.128 0.000 0.890 19 E CA -0.476 56.014 56.400 0.149 0.000 0.749 19 E CB 0.933 30.731 29.700 0.163 0.000 1.193 19 E HN 0.370 nan 8.360 nan 0.000 0.423 20 V N 1.206 121.085 119.914 -0.059 0.000 3.074 20 V HA 0.749 4.865 4.120 -0.007 0.000 0.314 20 V C -2.774 172.922 176.094 -0.663 0.000 1.117 20 V CA -2.886 59.222 62.300 -0.321 0.000 1.014 20 V CB 1.675 33.421 31.823 -0.129 0.000 1.057 20 V HN 0.446 nan 8.190 nan 0.000 0.438 21 P HA 0.167 nan 4.420 nan 0.000 0.269 21 P C 0.633 177.759 177.300 -0.291 0.000 1.209 21 P CA 0.157 62.692 63.100 -0.941 0.000 0.776 21 P CB 0.371 31.525 31.700 -0.910 0.000 0.876 22 E N 4.238 124.363 120.200 -0.125 0.000 2.333 22 E HA -0.253 4.092 4.350 -0.007 0.000 0.198 22 E C 1.433 177.978 176.600 -0.092 0.000 1.007 22 E CA 0.668 57.105 56.400 0.061 0.000 0.845 22 E CB -0.452 29.219 29.700 -0.048 0.000 0.766 22 E HN 0.424 nan 8.360 nan 0.000 0.507 23 R N 0.489 120.795 120.500 -0.323 0.000 2.200 23 R HA -0.130 4.206 4.340 -0.007 0.000 0.234 23 R C -0.090 175.917 176.300 -0.490 0.000 1.127 23 R CA 0.808 56.628 56.100 -0.468 0.000 0.989 23 R CB -0.546 29.347 30.300 -0.678 0.000 0.869 23 R HN 0.145 nan 8.270 nan 0.000 0.459 24 Y N 2.088 122.380 120.300 -0.014 0.000 2.367 24 Y HA 0.343 4.891 4.550 -0.004 0.000 0.342 24 Y C 0.127 176.129 175.900 0.171 0.000 0.979 24 Y CA -0.793 57.329 58.100 0.037 0.000 1.161 24 Y CB 1.000 39.470 38.460 0.016 0.000 1.155 24 Y HN 0.000 nan 8.280 nan 0.000 0.503 25 Q N 2.059 122.032 119.800 0.288 0.000 2.387 25 Q HA 0.346 4.682 4.340 -0.007 0.000 0.273 25 Q C -0.397 175.743 176.000 0.234 0.000 1.089 25 Q CA -0.940 55.021 55.803 0.263 0.000 0.824 25 Q CB 1.916 30.784 28.738 0.216 0.000 1.367 25 Q HN 0.698 nan 8.270 nan 0.000 0.443 26 N N 0.591 119.393 118.700 0.170 0.000 2.681 26 N HA -0.187 4.549 4.740 -0.007 0.000 0.259 26 N C -1.049 174.504 175.510 0.072 0.000 1.066 26 N CA 0.338 53.451 53.050 0.105 0.000 0.717 26 N CB -1.274 37.265 38.487 0.087 0.000 0.885 26 N HN 0.371 nan 8.380 nan 0.000 0.547 27 L N 0.263 121.509 121.223 0.038 0.000 2.410 27 L HA 0.247 4.583 4.340 -0.007 0.000 0.273 27 L C 0.929 177.722 176.870 -0.127 0.000 1.152 27 L CA 0.709 55.497 54.840 -0.087 0.000 0.855 27 L CB 1.199 43.129 42.059 -0.214 0.000 1.129 27 L HN 0.259 nan 8.230 nan 0.000 0.463 28 S N 4.808 120.422 115.700 -0.143 0.000 2.707 28 S HA 0.535 5.001 4.470 -0.007 0.000 0.312 28 S C -2.585 171.923 174.600 -0.154 0.000 1.116 28 S CA -1.390 56.740 58.200 -0.116 0.000 1.078 28 S CB 1.119 64.288 63.200 -0.052 0.000 0.997 28 S HN 0.244 nan 8.310 nan 0.000 0.477 29 P HA 0.032 nan 4.420 nan 0.000 0.258 29 P C 0.089 177.352 177.300 -0.060 0.000 1.187 29 P CA 0.285 63.310 63.100 -0.125 0.000 0.767 29 P CB 0.704 32.365 31.700 -0.065 0.000 0.770 30 V N 3.205 123.091 119.914 -0.046 0.000 3.427 30 V HA 0.466 4.582 4.120 -0.007 0.000 0.305 30 V C 0.653 176.748 176.094 0.001 0.000 1.412 30 V CA 0.951 63.238 62.300 -0.020 0.000 1.086 30 V CB -0.128 31.681 31.823 -0.022 0.000 0.964 30 V HN 0.839 nan 8.190 nan 0.000 0.439 31 G N -1.303 107.507 108.800 0.016 0.000 2.352 31 G HA2 0.519 4.474 3.960 -0.007 0.000 0.305 31 G HA3 0.519 4.474 3.960 -0.007 0.000 0.305 31 G C -0.711 174.221 174.900 0.053 0.000 1.537 31 G CA 0.152 45.268 45.100 0.027 0.000 0.959 31 G HN 0.536 nan 8.290 nan 0.000 0.668 32 S N -1.460 114.265 115.700 0.041 0.000 2.823 32 S HA 1.117 5.583 4.470 -0.007 0.000 0.316 32 S C 0.578 175.190 174.600 0.020 0.000 1.116 32 S CA 0.028 58.255 58.200 0.045 0.000 0.911 32 S CB 1.796 nan 63.200 nan 0.000 1.276 32 S HN 2.487 nan 8.310 nan 0.000 0.565 33 G N -1.886 106.918 108.800 0.007 0.000 2.562 33 G HA2 0.656 4.612 3.960 -0.007 0.000 0.190 33 G HA3 0.656 4.612 3.960 -0.007 0.000 0.190 33 G C -0.074 174.818 174.900 -0.013 0.000 1.196 33 G CA 0.701 45.797 45.100 -0.006 0.000 0.986 33 G HN 1.668 nan 8.290 nan 0.000 0.512 34 A N -2.344 120.466 122.820 -0.017 0.000 2.600 34 A HA 0.592 4.907 4.320 -0.007 0.000 0.252 34 A C 1.193 178.773 177.584 -0.006 0.000 1.200 34 A CA 1.436 53.466 52.037 -0.012 0.000 0.981 34 A CB -0.251 nan 19.000 nan 0.000 1.207 34 A HN 1.932 nan 8.150 nan 0.000 0.577 35 Y N -0.675 119.610 120.300 -0.025 0.000 2.481 35 Y HA 0.495 5.040 4.550 -0.007 0.000 0.247 35 Y C 0.913 176.768 175.900 -0.076 0.000 1.151 35 Y CA 0.098 58.176 58.100 -0.037 0.000 1.238 35 Y CB 0.034 38.465 38.460 -0.049 0.000 1.179 35 Y HN 1.250 nan 8.280 nan 0.000 0.524 36 G N -0.567 108.187 108.800 -0.076 0.000 2.312 36 G HA2 0.408 4.364 3.960 -0.007 0.000 0.347 36 G HA3 0.408 4.364 3.960 -0.007 0.000 0.347 36 G C -0.937 173.938 174.900 -0.042 0.000 1.564 36 G CA -0.350 44.684 45.100 -0.110 0.000 0.981 36 G HN 0.715 nan 8.290 nan 0.000 0.678 37 S N -1.037 114.650 115.700 -0.022 0.000 2.610 37 S HA 0.762 5.228 4.470 -0.007 0.000 0.273 37 S C 0.230 174.999 174.600 0.282 0.000 1.274 37 S CA -0.658 57.631 58.200 0.148 0.000 1.023 37 S CB 1.838 65.207 63.200 0.282 0.000 0.962 37 S HN 1.105 nan 8.310 nan 0.000 0.523 38 V N 1.048 121.119 119.914 0.262 0.000 2.735 38 V HA 0.510 4.625 4.120 -0.007 0.000 0.310 38 V C -0.457 175.678 176.094 0.069 0.000 1.061 38 V CA -0.685 61.742 62.300 0.210 0.000 0.913 38 V CB 1.593 33.469 31.823 0.089 0.000 1.005 38 V HN 1.034 nan 8.190 nan 0.000 0.428 39 C N 2.880 122.141 119.300 -0.066 0.000 2.634 39 C HA 0.883 5.339 4.460 -0.007 0.000 0.313 39 C C 0.582 175.499 174.990 -0.122 0.000 1.198 39 C CA -0.688 58.177 59.018 -0.255 0.000 1.605 39 C CB 1.451 28.778 27.740 -0.687 0.000 2.196 39 C HN 1.057 nan 8.230 nan 0.000 0.486 40 A N 1.946 124.714 122.820 -0.087 0.000 2.304 40 A HA 0.938 5.253 4.320 -0.007 0.000 0.301 40 A C -0.139 177.440 177.584 -0.007 0.000 1.132 40 A CA 0.115 52.139 52.037 -0.022 0.000 0.819 40 A CB 0.661 19.661 19.000 -0.001 0.000 1.094 40 A HN 1.637 nan 8.150 nan 0.000 0.492 41 A N 0.444 123.298 122.820 0.056 0.000 2.599 41 A HA 0.666 4.982 4.320 -0.007 0.000 0.290 41 A C -1.423 176.286 177.584 0.207 0.000 1.101 41 A CA -0.487 51.621 52.037 0.120 0.000 0.674 41 A CB 0.665 19.733 19.000 0.113 0.000 1.277 41 A HN 1.541 nan 8.150 nan 0.000 0.419 42 F N 1.407 121.425 119.950 0.112 0.000 2.415 42 F HA 0.559 5.079 4.527 -0.011 0.000 0.348 42 F C -0.257 175.630 175.800 0.146 0.000 1.119 42 F CA -0.828 57.235 58.000 0.105 0.000 1.069 42 F CB 1.224 40.259 39.000 0.059 0.000 1.124 42 F HN 0.522 nan 8.300 nan 0.000 0.472 43 D N 4.191 124.202 120.400 -0.649 0.000 2.456 43 D HA 0.096 4.731 4.640 -0.007 0.000 0.219 43 D C 1.258 176.989 176.300 -0.949 0.000 1.126 43 D CA 0.049 53.752 54.000 -0.496 0.000 0.890 43 D CB 0.973 41.700 40.800 -0.122 0.000 1.025 43 D HN 0.678 nan 8.370 nan 0.000 0.511 44 T N 1.332 115.448 114.554 -0.730 0.000 2.897 44 T HA -0.169 4.176 4.350 -0.007 0.000 0.271 44 T C 1.561 176.103 174.700 -0.263 0.000 1.084 44 T CA 0.806 62.669 62.100 -0.395 0.000 1.123 44 T CB -0.025 68.810 68.868 -0.056 0.000 0.865 44 T HN 0.201 nan 8.240 nan 0.000 0.496 45 K N 1.076 121.300 120.400 -0.293 0.000 2.062 45 K HA -0.024 4.291 4.320 -0.007 0.000 0.205 45 K C 2.667 179.179 176.600 -0.147 0.000 1.051 45 K CA 1.856 58.028 56.287 -0.192 0.000 0.941 45 K CB -0.455 31.928 32.500 -0.196 0.000 0.719 45 K HN 0.722 nan 8.250 nan 0.000 0.440 46 T N -3.730 110.718 114.554 -0.178 0.000 3.022 46 T HA 0.181 4.527 4.350 -0.007 0.000 0.250 46 T C 1.273 175.898 174.700 -0.125 0.000 1.060 46 T CA 0.656 62.678 62.100 -0.129 0.000 1.013 46 T CB 0.535 69.334 68.868 -0.115 0.000 0.982 46 T HN 0.294 nan 8.240 nan 0.000 0.508 47 G N 1.444 110.115 108.800 -0.215 0.000 2.143 47 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.248 47 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.248 47 G C -0.106 174.794 174.900 0.001 0.000 0.991 47 G CA 0.339 45.402 45.100 -0.063 0.000 0.689 47 G HN 0.629 nan 8.290 nan 0.000 0.522 48 L N -0.565 120.556 121.223 -0.170 0.000 2.375 48 L HA 0.603 4.939 4.340 -0.007 0.000 0.268 48 L C 1.147 178.054 176.870 0.061 0.000 1.058 48 L CA -1.158 53.667 54.840 -0.024 0.000 0.803 48 L CB 1.210 43.193 42.059 -0.126 0.000 1.212 48 L HN 0.204 nan 8.230 nan 0.000 0.451 49 R N 1.389 122.024 120.500 0.225 0.000 2.357 49 R HA 0.601 4.937 4.340 -0.007 0.000 0.296 49 R C -1.102 175.327 176.300 0.215 0.000 1.052 49 R CA -0.390 55.847 56.100 0.229 0.000 0.988 49 R CB 1.230 31.654 30.300 0.206 0.000 1.025 49 R HN 0.525 nan 8.270 nan 0.000 0.469 50 V N -0.026 119.978 119.914 0.150 0.000 3.130 50 V HA 0.871 4.987 4.120 -0.007 0.000 0.310 50 V C -1.057 175.074 176.094 0.063 0.000 1.158 50 V CA -1.098 61.276 62.300 0.124 0.000 1.029 50 V CB 1.862 33.751 31.823 0.111 0.000 1.057 50 V HN 0.871 nan 8.190 nan 0.000 0.436 51 A N 1.667 124.512 122.820 0.041 0.000 2.287 51 A HA 0.818 5.133 4.320 -0.007 0.000 0.317 51 A C -0.631 176.959 177.584 0.010 0.000 1.220 51 A CA -0.621 51.428 52.037 0.020 0.000 0.835 51 A CB 1.181 20.193 19.000 0.019 0.000 1.180 51 A HN 1.331 nan 8.150 nan 0.000 0.500 52 V N 3.306 123.235 119.914 0.025 0.000 2.328 52 V HA 0.339 4.455 4.120 -0.007 0.000 0.278 52 V C 0.202 176.441 176.094 0.241 0.000 1.021 52 V CA -0.467 61.886 62.300 0.088 0.000 0.838 52 V CB 1.112 33.007 31.823 0.119 0.000 0.999 52 V HN 0.889 nan 8.190 nan 0.000 0.447 53 K N 5.078 125.558 120.400 0.133 0.000 2.240 53 K HA 0.450 4.766 4.320 -0.007 0.000 0.271 53 K C -0.305 176.245 176.600 -0.083 0.000 1.018 53 K CA -0.577 55.757 56.287 0.079 0.000 0.874 53 K CB 0.926 33.417 32.500 -0.015 0.000 1.098 53 K HN 0.626 nan 8.250 nan 0.000 0.458 54 K N 6.300 126.563 120.400 -0.227 0.000 2.240 54 K HA 0.247 4.563 4.320 -0.007 0.000 0.271 54 K C -1.018 175.248 176.600 -0.556 0.000 1.018 54 K CA -0.572 55.267 56.287 -0.747 0.000 0.874 54 K CB 0.650 32.371 32.500 -1.297 0.000 1.098 54 K HN 0.607 nan 8.250 nan 0.000 0.458 55 L N 4.270 125.161 121.223 -0.554 0.000 2.255 55 L HA 0.193 4.529 4.340 -0.007 0.000 0.289 55 L C 0.726 177.308 176.870 -0.480 0.000 1.046 55 L CA -0.410 54.180 54.840 -0.417 0.000 0.816 55 L CB 1.579 43.425 42.059 -0.355 0.000 1.197 55 L HN 0.784 nan 8.230 nan 0.000 0.427 56 S N 1.751 117.206 115.700 -0.408 0.000 2.456 56 S HA 0.018 4.484 4.470 -0.007 0.000 0.224 56 S C 1.411 175.816 174.600 -0.325 0.000 1.035 56 S CA 0.264 58.240 58.200 -0.374 0.000 0.940 56 S CB 0.102 63.114 63.200 -0.314 0.000 0.799 56 S HN 0.647 nan 8.310 nan 0.000 0.508 57 R N 1.447 121.752 120.500 -0.325 0.000 2.609 57 R HA 0.264 4.600 4.340 -0.007 0.000 0.326 57 R C -2.368 173.669 176.300 -0.438 0.000 1.090 57 R CA -1.464 54.429 56.100 -0.345 0.000 1.072 57 R CB -1.853 28.245 30.300 -0.338 0.000 1.330 57 R HN 0.215 nan 8.270 nan 0.000 0.572 58 P HA -0.130 nan 4.420 nan 0.000 0.216 58 P C -0.071 176.713 177.300 -0.860 0.000 1.150 58 P CA 1.206 63.791 63.100 -0.857 0.000 0.843 58 P CB -0.091 30.785 31.700 -1.373 0.000 0.787 59 F N -0.467 119.422 119.950 -0.102 0.000 2.928 59 F HA 0.295 4.817 4.527 -0.007 0.000 0.337 59 F C 1.863 177.622 175.800 -0.069 0.000 1.259 59 F CA -0.688 57.288 58.000 -0.040 0.000 1.267 59 F CB -0.785 38.198 39.000 -0.027 0.000 0.986 59 F HN -0.056 nan 8.300 nan 0.000 0.507 60 Q N 0.055 119.803 119.800 -0.087 0.000 2.378 60 Q HA 0.116 4.451 4.340 -0.007 0.000 0.205 60 Q C 0.394 176.392 176.000 -0.004 0.000 0.954 60 Q CA 0.795 56.530 55.803 -0.112 0.000 0.901 60 Q CB 0.229 28.792 28.738 -0.292 0.000 0.981 60 Q HN 0.349 nan 8.270 nan 0.000 0.483 61 S N -1.525 114.231 115.700 0.092 0.000 2.643 61 S HA 0.388 4.853 4.470 -0.007 0.000 0.270 61 S C 0.532 175.235 174.600 0.172 0.000 1.166 61 S CA -0.926 57.356 58.200 0.137 0.000 0.815 61 S CB 0.340 63.633 63.200 0.156 0.000 1.139 61 S HN 0.108 nan 8.310 nan 0.000 0.472 62 I N 1.310 121.971 120.570 0.151 0.000 2.315 62 I HA -0.127 4.039 4.170 -0.007 0.000 0.248 62 I C 2.074 178.221 176.117 0.049 0.000 1.117 62 I CA 1.139 62.541 61.300 0.170 0.000 1.404 62 I CB -0.816 37.298 38.000 0.191 0.000 1.071 62 I HN 0.641 nan 8.210 nan 0.000 0.419 63 I N 0.060 120.653 120.570 0.038 0.000 2.226 63 I HA -0.259 3.906 4.170 -0.007 0.000 0.245 63 I C 2.435 178.495 176.117 -0.095 0.000 1.100 63 I CA 1.951 63.224 61.300 -0.046 0.000 1.374 63 I CB -2.024 35.951 38.000 -0.043 0.000 1.057 63 I HN 0.230 nan 8.210 nan 0.000 0.413 64 H N 1.448 120.487 119.070 -0.052 0.000 2.299 64 H HA 0.062 4.613 4.556 -0.007 0.000 0.302 64 H C 2.492 177.774 175.328 -0.077 0.000 1.078 64 H CA 2.217 58.218 56.048 -0.078 0.000 1.323 64 H CB -0.115 29.598 29.762 -0.083 0.000 1.381 64 H HN 0.368 nan 8.280 nan 0.000 0.498 65 A N 0.898 123.818 122.820 0.166 0.000 1.892 65 A HA -0.276 4.040 4.320 -0.007 0.000 0.218 65 A C 2.164 179.761 177.584 0.023 0.000 1.188 65 A CA 2.097 54.312 52.037 0.297 0.000 0.631 65 A CB -0.539 18.748 19.000 0.477 0.000 0.822 65 A HN 0.396 nan 8.150 nan 0.000 0.447 66 K N -0.316 119.855 120.400 -0.382 0.000 2.057 66 K HA -0.195 4.120 4.320 -0.007 0.000 0.206 66 K C 2.353 178.780 176.600 -0.289 0.000 1.050 66 K CA 1.525 57.325 56.287 -0.811 0.000 0.935 66 K CB -0.173 31.720 32.500 -1.012 0.000 0.715 66 K HN 0.551 nan 8.250 nan 0.000 0.439 67 R N 0.026 120.422 120.500 -0.173 0.000 2.120 67 R HA -0.062 4.273 4.340 -0.007 0.000 0.234 67 R C 1.778 178.041 176.300 -0.062 0.000 1.123 67 R CA 2.047 58.089 56.100 -0.097 0.000 0.975 67 R CB -0.673 29.543 30.300 -0.139 0.000 0.866 67 R HN -0.001 nan 8.270 nan 0.000 0.446 68 T N 0.232 114.759 114.554 -0.046 0.000 2.708 68 T HA -0.194 4.152 4.350 -0.007 0.000 0.266 68 T C 1.317 176.048 174.700 0.051 0.000 1.037 68 T CA 1.609 63.694 62.100 -0.025 0.000 1.146 68 T CB -0.511 68.323 68.868 -0.057 0.000 0.865 68 T HN 0.403 nan 8.240 nan 0.000 0.435 69 Y N 2.156 122.451 120.300 -0.009 0.000 2.181 69 Y HA -0.124 4.422 4.550 -0.007 0.000 0.288 69 Y C 2.687 178.490 175.900 -0.163 0.000 1.146 69 Y CA 1.564 59.647 58.100 -0.028 0.000 1.164 69 Y CB -0.247 38.222 38.460 0.015 0.000 0.982 69 Y HN -0.027 nan 8.280 nan 0.000 0.515 70 R N 0.519 120.940 120.500 -0.132 0.000 2.091 70 R HA -0.233 4.102 4.340 -0.007 0.000 0.238 70 R C 2.371 178.619 176.300 -0.086 0.000 1.136 70 R CA 2.010 58.064 56.100 -0.077 0.000 0.959 70 R CB -0.464 29.962 30.300 0.211 0.000 0.856 70 R HN 0.589 nan 8.270 nan 0.000 0.437 71 E N 0.110 120.261 120.200 -0.082 0.000 2.110 71 E HA -0.206 4.140 4.350 -0.007 0.000 0.193 71 E C 1.971 178.491 176.600 -0.133 0.000 0.988 71 E CA 1.019 57.361 56.400 -0.096 0.000 0.804 71 E CB -0.032 29.617 29.700 -0.083 0.000 0.745 71 E HN 0.294 nan 8.360 nan 0.000 0.458 72 L N 1.021 122.153 121.223 -0.151 0.000 2.109 72 L HA -0.085 4.251 4.340 -0.007 0.000 0.207 72 L C 2.272 179.041 176.870 -0.169 0.000 1.086 72 L CA 1.404 56.156 54.840 -0.147 0.000 0.760 72 L CB -0.278 41.721 42.059 -0.100 0.000 0.910 72 L HN -0.002 nan 8.230 nan 0.000 0.437 73 R N -0.661 119.663 120.500 -0.293 0.000 2.073 73 R HA -0.094 4.241 4.340 -0.007 0.000 0.234 73 R C 2.136 178.447 176.300 0.017 0.000 1.134 73 R CA 1.176 57.154 56.100 -0.204 0.000 0.952 73 R CB -1.202 28.813 30.300 -0.476 0.000 0.850 73 R HN 0.294 nan 8.270 nan 0.000 0.433 74 L N 0.752 121.936 121.223 -0.065 0.000 1.989 74 L HA -0.172 4.163 4.340 -0.007 0.000 0.211 74 L C 2.354 179.072 176.870 -0.253 0.000 1.071 74 L CA 1.506 56.186 54.840 -0.267 0.000 0.749 74 L CB -1.208 40.661 42.059 -0.316 0.000 0.890 74 L HN 0.103 nan 8.230 nan 0.000 0.431 75 L N -0.416 120.684 121.223 -0.205 0.000 2.079 75 L HA -0.209 4.127 4.340 -0.007 0.000 0.210 75 L C 2.458 179.310 176.870 -0.030 0.000 1.081 75 L CA 1.614 56.363 54.840 -0.152 0.000 0.752 75 L CB -0.919 41.062 42.059 -0.129 0.000 0.896 75 L HN 0.299 nan 8.230 nan 0.000 0.433 76 K N -1.856 118.562 120.400 0.030 0.000 2.211 76 K HA -0.161 4.154 4.320 -0.007 0.000 0.203 76 K C 2.028 178.709 176.600 0.135 0.000 1.050 76 K CA 0.680 57.051 56.287 0.140 0.000 0.945 76 K CB -0.185 32.418 32.500 0.171 0.000 0.732 76 K HN 0.401 nan 8.250 nan 0.000 0.451 77 H N 0.081 119.161 119.070 0.018 0.000 2.502 77 H HA 0.075 4.627 4.556 -0.007 0.000 0.283 77 H C 0.090 175.459 175.328 0.067 0.000 1.015 77 H CA 0.403 56.474 56.048 0.037 0.000 1.298 77 H CB 0.402 30.148 29.762 -0.026 0.000 1.411 77 H HN 0.000 nan 8.280 nan 0.000 0.556 78 M N 2.382 122.012 119.600 0.051 0.000 2.341 78 M HA 0.087 4.562 4.480 -0.007 0.000 0.336 78 M C -0.297 176.026 176.300 0.038 0.000 1.489 78 M CA 0.476 55.829 55.300 0.089 0.000 1.278 78 M CB 0.235 32.829 32.600 -0.010 0.000 1.657 78 M HN -0.065 nan 8.290 nan 0.000 0.455 79 K N 3.388 123.806 120.400 0.029 0.000 2.606 79 K HA 0.381 4.697 4.320 -0.007 0.000 0.196 79 K C -1.034 175.403 176.600 -0.272 0.000 1.048 79 K CA -0.280 55.966 56.287 -0.068 0.000 1.017 79 K CB 1.056 33.547 32.500 -0.016 0.000 1.413 79 K HN 0.697 nan 8.250 nan 0.000 0.568 80 H N -0.650 118.163 119.070 -0.429 0.000 3.038 80 H HA 0.056 4.608 4.556 -0.007 0.000 0.362 80 H C 0.714 175.878 175.328 -0.273 0.000 1.167 80 H CA -0.358 55.358 56.048 -0.553 0.000 1.197 80 H CB 1.956 31.007 29.762 -1.186 0.000 1.840 80 H HN 0.409 nan 8.280 nan 0.000 0.540 81 E N 2.525 122.425 120.200 -0.500 0.000 2.171 81 E HA -0.213 4.132 4.350 -0.007 0.000 0.197 81 E C 0.088 176.677 176.600 -0.018 0.000 0.997 81 E CA 1.822 58.087 56.400 -0.225 0.000 0.810 81 E CB 0.100 29.632 29.700 -0.280 0.000 0.738 81 E HN 0.712 nan 8.360 nan 0.000 0.467 82 N N -0.730 118.106 118.700 0.227 0.000 2.251 82 N HA 0.112 4.848 4.740 -0.007 0.000 0.217 82 N C -1.470 174.085 175.510 0.075 0.000 1.124 82 N CA -0.349 52.775 53.050 0.123 0.000 0.843 82 N CB 1.626 40.147 38.487 0.056 0.000 1.024 82 N HN -0.129 nan 8.380 nan 0.000 0.501 83 V N 1.403 121.381 119.914 0.107 0.000 2.638 83 V HA 0.294 4.410 4.120 -0.007 0.000 0.306 83 V C -0.203 175.953 176.094 0.104 0.000 1.052 83 V CA -1.002 61.366 62.300 0.113 0.000 0.885 83 V CB 2.110 34.012 31.823 0.132 0.000 0.999 83 V HN 0.081 nan 8.190 nan 0.000 0.424 84 I N 3.939 124.590 120.570 0.135 0.000 2.668 84 I HA 0.254 4.420 4.170 -0.007 0.000 0.285 84 I C 1.062 177.223 176.117 0.073 0.000 1.168 84 I CA 1.012 62.374 61.300 0.103 0.000 1.424 84 I CB 0.548 38.609 38.000 0.102 0.000 1.377 84 I HN 0.795 nan 8.210 nan 0.000 0.560 85 G N 6.538 115.377 108.800 0.065 0.000 2.552 85 G HA2 0.529 4.485 3.960 -0.007 0.000 0.324 85 G HA3 0.529 4.485 3.960 -0.007 0.000 0.324 85 G C -0.703 174.237 174.900 0.065 0.000 1.217 85 G CA -0.791 44.340 45.100 0.051 0.000 0.989 85 G HN 0.502 nan 8.290 nan 0.000 0.490 86 L N 1.089 122.364 121.223 0.086 0.000 2.313 86 L HA 0.271 4.607 4.340 -0.007 0.000 0.282 86 L C 0.973 177.957 176.870 0.190 0.000 1.092 86 L CA -0.388 54.499 54.840 0.079 0.000 0.831 86 L CB 1.129 43.225 42.059 0.062 0.000 1.159 86 L HN 0.511 nan 8.230 nan 0.000 0.442 87 L N 3.006 124.312 121.223 0.139 0.000 2.249 87 L HA 0.132 4.468 4.340 -0.007 0.000 0.207 87 L C -0.023 177.029 176.870 0.304 0.000 1.090 87 L CA 0.649 55.617 54.840 0.213 0.000 0.802 87 L CB 0.200 42.351 42.059 0.153 0.000 0.947 87 L HN 0.656 nan 8.230 nan 0.000 0.453 88 D N -2.231 118.213 120.400 0.072 0.000 2.683 88 D HA 0.365 5.001 4.640 -0.007 0.000 0.246 88 D C -1.705 174.393 176.300 -0.336 0.000 1.238 88 D CA -0.160 53.822 54.000 -0.031 0.000 0.759 88 D CB 2.381 43.381 40.800 0.334 0.000 1.349 88 D HN -0.278 nan 8.370 nan 0.000 0.426 89 V N 2.872 122.538 119.914 -0.413 0.000 2.777 89 V HA 0.905 5.021 4.120 -0.007 0.000 0.306 89 V C -1.752 174.371 176.094 0.048 0.000 1.112 89 V CA -0.446 61.675 62.300 -0.298 0.000 0.917 89 V CB 1.182 32.744 31.823 -0.434 0.000 1.018 89 V HN 0.574 nan 8.190 nan 0.000 0.426 90 F N 2.530 122.544 119.950 0.107 0.000 2.741 90 F HA 0.916 5.439 4.527 -0.006 0.000 0.313 90 F C -0.839 175.167 175.800 0.344 0.000 1.153 90 F CA -0.488 57.642 58.000 0.216 0.000 0.931 90 F CB 1.681 40.829 39.000 0.247 0.000 1.335 90 F HN 0.603 nan 8.300 nan 0.000 0.460 91 T N 1.004 115.953 114.554 0.657 0.000 2.916 91 T HA 0.514 4.860 4.350 -0.007 0.000 0.305 91 T C -2.482 172.435 174.700 0.361 0.000 1.119 91 T CA -1.722 60.730 62.100 0.586 0.000 1.008 91 T CB 2.035 71.294 68.868 0.652 0.000 1.129 91 T HN 0.568 nan 8.240 nan 0.000 0.480 92 P HA 0.223 nan 4.420 nan 0.000 0.241 92 P C 0.290 177.471 177.300 -0.197 0.000 1.191 92 P CA -0.010 62.797 63.100 -0.489 0.000 0.771 92 P CB -0.158 31.342 31.700 -0.333 0.000 0.929 93 A N 0.956 123.829 122.820 0.087 0.000 2.477 93 A HA 0.110 4.426 4.320 -0.007 0.000 0.246 93 A C 1.209 178.874 177.584 0.134 0.000 1.078 93 A CA -0.116 52.010 52.037 0.148 0.000 0.770 93 A CB -0.057 19.140 19.000 0.329 0.000 1.011 93 A HN 0.038 nan 8.150 nan 0.000 0.494 94 R N 0.686 121.234 120.500 0.080 0.000 2.317 94 R HA 0.124 4.460 4.340 -0.007 0.000 0.208 94 R C 0.194 176.561 176.300 0.113 0.000 0.914 94 R CA 0.856 57.005 56.100 0.082 0.000 1.060 94 R CB 0.037 30.360 30.300 0.038 0.000 1.015 94 R HN 0.878 nan 8.270 nan 0.000 0.498 95 S N -1.701 114.060 115.700 0.102 0.000 2.611 95 S HA 0.093 4.559 4.470 -0.007 0.000 0.268 95 S C 0.215 174.666 174.600 -0.247 0.000 1.156 95 S CA -0.924 57.288 58.200 0.019 0.000 0.817 95 S CB 0.887 64.080 63.200 -0.010 0.000 1.122 95 S HN -0.006 nan 8.310 nan 0.000 0.466 96 L N 1.598 122.498 121.223 -0.539 0.000 2.042 96 L HA 0.059 4.394 4.340 -0.007 0.000 0.210 96 L C 2.207 178.899 176.870 -0.297 0.000 1.076 96 L CA 2.354 56.714 54.840 -0.800 0.000 0.749 96 L CB -1.138 40.575 42.059 -0.577 0.000 0.893 96 L HN 0.885 nan 8.230 nan 0.000 0.432 97 E N 0.243 120.342 120.200 -0.169 0.000 2.058 97 E HA -0.256 4.089 4.350 -0.007 0.000 0.194 97 E C 1.888 178.460 176.600 -0.047 0.000 0.997 97 E CA 1.716 58.063 56.400 -0.088 0.000 0.801 97 E CB -0.412 29.252 29.700 -0.061 0.000 0.746 97 E HN 0.798 nan 8.360 nan 0.000 0.450 98 E N 0.361 120.547 120.200 -0.023 0.000 2.489 98 E HA -0.055 4.291 4.350 -0.007 0.000 0.193 98 E C -0.219 176.423 176.600 0.071 0.000 1.057 98 E CA -0.382 56.026 56.400 0.013 0.000 0.866 98 E CB -0.186 29.524 29.700 0.017 0.000 0.916 98 E HN 0.159 nan 8.360 nan 0.000 0.500 99 F N 2.176 122.062 119.950 -0.107 0.000 2.506 99 F HA 0.192 4.715 4.527 -0.008 0.000 0.371 99 F C 0.611 176.440 175.800 0.049 0.000 1.078 99 F CA -0.029 57.950 58.000 -0.036 0.000 1.195 99 F CB 0.676 39.562 39.000 -0.190 0.000 1.099 99 F HN -0.118 nan 8.300 nan 0.000 0.548 100 N N 2.506 120.976 118.700 -0.383 0.000 2.026 100 N HA -0.004 4.731 4.740 -0.007 0.000 0.239 100 N C -1.122 174.161 175.510 -0.378 0.000 1.283 100 N CA 0.096 52.953 53.050 -0.322 0.000 0.816 100 N CB 0.514 38.918 38.487 -0.139 0.000 1.263 100 N HN 0.498 nan 8.380 nan 0.000 0.470 101 D N 0.606 120.829 120.400 -0.296 0.000 2.248 101 D HA 0.344 4.979 4.640 -0.007 0.000 0.246 101 D C -0.801 175.416 176.300 -0.138 0.000 1.027 101 D CA -0.249 53.589 54.000 -0.270 0.000 0.853 101 D CB 3.180 43.869 40.800 -0.185 0.000 1.243 101 D HN -0.225 nan 8.370 nan 0.000 0.462 102 V N 2.861 122.618 119.914 -0.263 0.000 2.709 102 V HA 0.516 4.631 4.120 -0.007 0.000 0.308 102 V C -1.803 174.079 176.094 -0.353 0.000 1.062 102 V CA -0.491 61.762 62.300 -0.080 0.000 0.901 102 V CB 1.331 33.186 31.823 0.052 0.000 1.003 102 V HN 0.422 nan 8.190 nan 0.000 0.425 103 Y N 5.880 125.919 120.300 -0.435 0.000 2.376 103 Y HA 0.702 5.249 4.550 -0.006 0.000 0.340 103 Y C -0.110 175.435 175.900 -0.593 0.000 0.965 103 Y CA -0.681 57.029 58.100 -0.650 0.000 1.078 103 Y CB 2.029 39.690 38.460 -1.332 0.000 1.193 103 Y HN 0.488 nan 8.280 nan 0.000 0.452 104 L N 4.210 125.295 121.223 -0.230 0.000 2.341 104 L HA 0.743 5.079 4.340 -0.007 0.000 0.278 104 L C -1.038 175.758 176.870 -0.124 0.000 1.005 104 L CA -1.130 53.596 54.840 -0.191 0.000 0.818 104 L CB 1.724 43.694 42.059 -0.149 0.000 1.259 104 L HN 0.292 nan 8.230 nan 0.000 0.418 105 V N 1.303 121.153 119.914 -0.106 0.000 2.409 105 V HA 0.630 4.746 4.120 -0.007 0.000 0.291 105 V C 0.063 176.160 176.094 0.005 0.000 1.020 105 V CA -0.429 61.840 62.300 -0.051 0.000 0.848 105 V CB 1.708 33.507 31.823 -0.041 0.000 0.990 105 V HN 0.908 nan 8.190 nan 0.000 0.430 106 T N 0.245 114.816 114.554 0.029 0.000 2.906 106 T HA 0.522 4.867 4.350 -0.007 0.000 0.295 106 T C -0.573 174.204 174.700 0.128 0.000 1.075 106 T CA -0.752 61.391 62.100 0.071 0.000 1.005 106 T CB 1.600 70.495 68.868 0.045 0.000 1.136 106 T HN 0.663 nan 8.240 nan 0.000 0.498 107 H N 1.243 120.333 119.070 0.032 0.000 2.929 107 H HA 0.267 4.819 4.556 -0.006 0.000 0.317 107 H C -0.432 174.914 175.328 0.029 0.000 1.031 107 H CA -1.116 54.952 56.048 0.033 0.000 1.466 107 H CB 0.129 29.910 29.762 0.032 0.000 1.482 107 H HN 0.579 nan 8.280 nan 0.000 0.561 108 L N 7.783 129.003 121.223 -0.005 0.000 2.449 108 L HA 0.153 4.488 4.340 -0.007 0.000 0.255 108 L C 0.282 176.965 176.870 -0.312 0.000 1.167 108 L CA -0.263 54.506 54.840 -0.119 0.000 1.090 108 L CB -0.287 41.774 42.059 0.003 0.000 1.385 108 L HN 0.623 nan 8.230 nan 0.000 0.411 109 M N 2.351 121.611 119.600 -0.566 0.000 2.211 109 M HA 0.376 4.852 4.480 -0.007 0.000 0.356 109 M C 1.251 177.433 176.300 -0.196 0.000 1.216 109 M CA 0.723 55.720 55.300 -0.505 0.000 1.134 109 M CB 1.025 33.293 32.600 -0.554 0.000 1.564 109 M HN 0.564 nan 8.290 nan 0.000 0.463 110 G N 3.651 112.388 108.800 -0.106 0.000 2.660 110 G HA2 -0.235 3.720 3.960 -0.007 0.000 0.338 110 G HA3 -0.235 3.720 3.960 -0.007 0.000 0.338 110 G C -0.289 174.580 174.900 -0.053 0.000 1.336 110 G CA 0.442 45.509 45.100 -0.055 0.000 0.990 110 G HN 1.487 nan 8.290 nan 0.000 0.537 111 A N -0.525 122.266 122.820 -0.049 0.000 2.486 111 A HA 0.712 5.028 4.320 -0.007 0.000 0.289 111 A C -0.311 177.242 177.584 -0.051 0.000 1.176 111 A CA 0.647 52.658 52.037 -0.043 0.000 0.757 111 A CB 1.323 20.303 19.000 -0.032 0.000 1.337 111 A HN 1.627 nan 8.150 nan 0.000 0.423 112 D N -0.459 119.913 120.400 -0.047 0.000 2.313 112 D HA 0.265 4.901 4.640 -0.007 0.000 0.247 112 D C 0.863 177.129 176.300 -0.056 0.000 1.094 112 D CA -0.582 53.384 54.000 -0.056 0.000 0.925 112 D CB 0.607 41.374 40.800 -0.054 0.000 1.188 112 D HN 0.274 nan 8.370 nan 0.000 0.430 113 L N 1.789 122.971 121.223 -0.070 0.000 2.081 113 L HA -0.193 4.143 4.340 -0.007 0.000 0.212 113 L C 1.568 178.410 176.870 -0.046 0.000 1.080 113 L CA 1.806 56.606 54.840 -0.066 0.000 0.754 113 L CB -1.183 40.825 42.059 -0.084 0.000 0.893 113 L HN 0.519 nan 8.230 nan 0.000 0.433 114 N N -0.005 118.669 118.700 -0.043 0.000 2.104 114 N HA -0.222 4.514 4.740 -0.007 0.000 0.190 114 N C 1.680 177.185 175.510 -0.009 0.000 1.024 114 N CA 1.582 54.623 53.050 -0.015 0.000 0.853 114 N CB -0.386 38.095 38.487 -0.011 0.000 1.008 114 N HN 0.549 nan 8.380 nan 0.000 0.424 115 N N 0.433 119.121 118.700 -0.019 0.000 2.188 115 N HA -0.094 4.642 4.740 -0.007 0.000 0.184 115 N C 1.500 176.999 175.510 -0.018 0.000 1.018 115 N CA 0.624 53.665 53.050 -0.015 0.000 0.858 115 N CB 0.070 38.546 38.487 -0.019 0.000 0.989 115 N HN 0.111 nan 8.380 nan 0.000 0.426 116 I N 1.047 121.600 120.570 -0.028 0.000 2.142 116 I HA -0.176 3.989 4.170 -0.007 0.000 0.240 116 I C 2.387 178.487 176.117 -0.028 0.000 1.078 116 I CA 0.747 62.026 61.300 -0.036 0.000 1.343 116 I CB -1.243 36.722 38.000 -0.058 0.000 1.046 116 I HN -0.109 nan 8.210 nan 0.000 0.405 117 V N 0.784 120.686 119.914 -0.020 0.000 2.392 117 V HA -0.285 3.830 4.120 -0.007 0.000 0.249 117 V C 2.445 178.541 176.094 0.004 0.000 1.059 117 V CA 1.605 63.902 62.300 -0.005 0.000 1.051 117 V CB -0.725 31.102 31.823 0.006 0.000 0.658 117 V HN 0.421 nan 8.190 nan 0.000 0.455 118 K N -0.330 120.073 120.400 0.005 0.000 2.280 118 K HA -0.157 4.158 4.320 -0.007 0.000 0.202 118 K C 1.800 178.404 176.600 0.007 0.000 1.047 118 K CA 1.682 57.975 56.287 0.010 0.000 0.942 118 K CB -0.270 32.236 32.500 0.011 0.000 0.739 118 K HN 0.770 nan 8.250 nan 0.000 0.457 119 C N -1.159 118.142 119.300 0.001 0.000 3.243 119 C HA 0.321 4.777 4.460 -0.007 0.000 0.286 119 C C 0.102 175.093 174.990 0.002 0.000 1.373 119 C CA -0.691 58.328 59.018 0.001 0.000 1.749 119 C CB -0.482 27.256 27.740 -0.002 0.000 2.313 119 C HN 0.301 nan 8.230 nan 0.000 0.644 120 Q N 1.059 120.859 119.800 0.001 0.000 2.479 120 Q HA 0.302 4.638 4.340 -0.007 0.000 0.276 120 Q C -1.924 174.085 176.000 0.015 0.000 0.989 120 Q CA -0.314 55.493 55.803 0.006 0.000 0.864 120 Q CB 1.188 29.919 28.738 -0.012 0.000 1.444 120 Q HN 0.420 nan 8.270 nan 0.000 0.388 121 K N 4.397 124.817 120.400 0.034 0.000 2.264 121 K HA 0.385 4.701 4.320 -0.007 0.000 0.277 121 K C -0.742 175.913 176.600 0.091 0.000 1.067 121 K CA -0.355 55.963 56.287 0.051 0.000 0.900 121 K CB 0.477 33.006 32.500 0.048 0.000 1.124 121 K HN 0.617 nan 8.250 nan 0.000 0.469 122 L N 3.047 124.331 121.223 0.102 0.000 2.453 122 L HA 0.196 4.532 4.340 -0.007 0.000 0.261 122 L C 1.044 178.069 176.870 0.258 0.000 1.179 122 L CA -0.407 54.568 54.840 0.224 0.000 0.813 122 L CB 1.011 43.154 42.059 0.140 0.000 1.110 122 L HN 0.756 nan 8.230 nan 0.000 0.466 123 T N -3.450 111.320 114.554 0.360 0.000 2.862 123 T HA 0.107 4.453 4.350 -0.007 0.000 0.276 123 T C 0.574 175.346 174.700 0.120 0.000 0.974 123 T CA -0.630 61.538 62.100 0.113 0.000 0.966 123 T CB 1.401 70.228 68.868 -0.067 0.000 1.072 123 T HN 0.647 nan 8.240 nan 0.000 0.538 124 D N -0.258 120.194 120.400 0.086 0.000 2.178 124 D HA -0.121 4.514 4.640 -0.007 0.000 0.201 124 D C 1.457 177.831 176.300 0.122 0.000 0.980 124 D CA 1.106 55.182 54.000 0.125 0.000 0.842 124 D CB -0.168 40.701 40.800 0.114 0.000 0.948 124 D HN 0.532 nan 8.370 nan 0.000 0.472 125 D N -0.815 119.611 120.400 0.043 0.000 2.097 125 D HA -0.146 4.489 4.640 -0.007 0.000 0.195 125 D C 1.853 178.231 176.300 0.129 0.000 0.989 125 D CA 0.994 55.015 54.000 0.036 0.000 0.827 125 D CB -0.466 40.288 40.800 -0.077 0.000 0.966 125 D HN 0.516 nan 8.370 nan 0.000 0.456 126 H N -0.042 119.109 119.070 0.136 0.000 2.319 126 H HA -0.096 4.455 4.556 -0.007 0.000 0.297 126 H C 2.292 177.714 175.328 0.158 0.000 1.097 126 H CA 1.071 57.206 56.048 0.146 0.000 1.285 126 H CB 0.111 29.935 29.762 0.102 0.000 1.368 126 H HN -0.050 nan 8.280 nan 0.000 0.495 127 V N 0.772 120.861 119.914 0.292 0.000 2.343 127 V HA -0.289 3.827 4.120 -0.007 0.000 0.247 127 V C 2.190 178.471 176.094 0.311 0.000 1.051 127 V CA 1.847 64.300 62.300 0.255 0.000 1.036 127 V CB -0.557 31.407 31.823 0.234 0.000 0.654 127 V HN 0.458 nan 8.190 nan 0.000 0.451 128 Q N -1.089 118.877 119.800 0.276 0.000 2.030 128 Q HA -0.221 4.115 4.340 -0.007 0.000 0.204 128 Q C 2.186 178.409 176.000 0.372 0.000 0.986 128 Q CA 2.183 58.118 55.803 0.220 0.000 0.843 128 Q CB -0.281 28.483 28.738 0.042 0.000 0.904 128 Q HN 0.621 nan 8.270 nan 0.000 0.420 129 F N 0.742 120.692 119.950 0.000 0.000 2.186 129 F HA -0.098 4.425 4.527 -0.008 0.000 0.299 129 F C 1.680 177.427 175.800 -0.088 0.000 1.090 129 F CA 1.004 58.798 58.000 -0.344 0.000 1.307 129 F CB -0.131 38.599 39.000 -0.452 0.000 1.019 129 F HN -0.011 nan 8.300 nan 0.000 0.489 130 L N -0.528 120.665 121.223 -0.049 0.000 2.027 130 L HA -0.230 4.106 4.340 -0.007 0.000 0.206 130 L C 2.408 179.211 176.870 -0.112 0.000 1.074 130 L CA 0.742 55.499 54.840 -0.139 0.000 0.745 130 L CB -0.623 41.427 42.059 -0.016 0.000 0.898 130 L HN 0.063 nan 8.230 nan 0.000 0.433 131 I N -0.949 119.658 120.570 0.062 0.000 2.315 131 I HA -0.301 3.865 4.170 -0.007 0.000 0.248 131 I C 2.496 178.535 176.117 -0.130 0.000 1.117 131 I CA 1.463 62.812 61.300 0.082 0.000 1.404 131 I CB -1.153 37.058 38.000 0.351 0.000 1.071 131 I HN 0.274 nan 8.210 nan 0.000 0.419 132 Y N 2.330 122.432 120.300 -0.330 0.000 2.165 132 Y HA -0.284 4.261 4.550 -0.008 0.000 0.286 132 Y C 2.671 178.289 175.900 -0.470 0.000 1.155 132 Y CA 1.907 59.565 58.100 -0.737 0.000 1.164 132 Y CB -0.369 37.817 38.460 -0.457 0.000 0.978 132 Y HN 0.237 nan 8.280 nan 0.000 0.513 133 Q N -0.099 119.421 119.800 -0.468 0.000 2.119 133 Q HA -0.136 4.200 4.340 -0.007 0.000 0.201 133 Q C 2.324 178.094 176.000 -0.383 0.000 0.972 133 Q CA 1.842 57.361 55.803 -0.473 0.000 0.847 133 Q CB -0.135 28.319 28.738 -0.474 0.000 0.903 133 Q HN 0.577 nan 8.270 nan 0.000 0.433 134 I N 0.515 120.889 120.570 -0.326 0.000 2.179 134 I HA -0.302 3.864 4.170 -0.007 0.000 0.242 134 I C 2.064 177.997 176.117 -0.308 0.000 1.088 134 I CA 1.193 62.330 61.300 -0.273 0.000 1.357 134 I CB -0.256 37.617 38.000 -0.212 0.000 1.051 134 I HN 0.200 nan 8.210 nan 0.000 0.409 135 L N 0.078 121.086 121.223 -0.359 0.000 2.141 135 L HA -0.170 4.166 4.340 -0.007 0.000 0.209 135 L C 2.730 179.377 176.870 -0.372 0.000 1.094 135 L CA 1.095 55.730 54.840 -0.342 0.000 0.763 135 L CB -0.566 41.283 42.059 -0.349 0.000 0.908 135 L HN 0.181 nan 8.230 nan 0.000 0.437 136 R N 0.285 120.483 120.500 -0.502 0.000 2.073 136 R HA -0.137 4.199 4.340 -0.007 0.000 0.234 136 R C 2.315 178.440 176.300 -0.292 0.000 1.134 136 R CA 1.508 57.389 56.100 -0.366 0.000 0.952 136 R CB -0.496 29.558 30.300 -0.409 0.000 0.850 136 R HN 0.387 nan 8.270 nan 0.000 0.433 137 G N 0.704 109.301 108.800 -0.339 0.000 2.418 137 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.217 137 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.217 137 G C 1.431 176.131 174.900 -0.334 0.000 1.158 137 G CA 0.567 45.397 45.100 -0.451 0.000 0.771 137 G HN 0.228 nan 8.290 nan 0.000 0.545 138 L N 0.273 121.299 121.223 -0.329 0.000 2.093 138 L HA -0.031 4.305 4.340 -0.007 0.000 0.208 138 L C 2.809 179.414 176.870 -0.443 0.000 1.085 138 L CA 1.441 56.004 54.840 -0.463 0.000 0.755 138 L CB -0.294 41.459 42.059 -0.509 0.000 0.904 138 L HN 0.267 nan 8.230 nan 0.000 0.435 139 K N -0.132 120.127 120.400 -0.235 0.000 2.097 139 K HA -0.269 4.047 4.320 -0.007 0.000 0.206 139 K C 2.287 178.873 176.600 -0.023 0.000 1.049 139 K CA 1.654 57.892 56.287 -0.082 0.000 0.933 139 K CB -0.281 32.208 32.500 -0.019 0.000 0.717 139 K HN 0.210 nan 8.250 nan 0.000 0.442 140 Y N 1.348 121.532 120.300 -0.195 0.000 2.114 140 Y HA -0.184 4.362 4.550 -0.006 0.000 0.284 140 Y C 1.877 177.751 175.900 -0.043 0.000 1.143 140 Y CA 1.815 59.838 58.100 -0.129 0.000 1.135 140 Y CB -0.190 38.052 38.460 -0.363 0.000 0.980 140 Y HN -0.013 nan 8.280 nan 0.000 0.499 141 I N -0.124 120.455 120.570 0.016 0.000 2.163 141 I HA -0.393 3.773 4.170 -0.007 0.000 0.243 141 I C 2.236 178.408 176.117 0.092 0.000 1.085 141 I CA 2.043 63.377 61.300 0.056 0.000 1.347 141 I CB -0.625 37.477 38.000 0.170 0.000 1.044 141 I HN 0.370 nan 8.210 nan 0.000 0.408 142 H N -0.302 118.777 119.070 0.016 0.000 2.457 142 H HA -0.114 4.438 4.556 -0.007 0.000 0.294 142 H C 2.466 177.796 175.328 0.004 0.000 1.064 142 H CA 1.058 57.121 56.048 0.025 0.000 1.330 142 H CB 0.054 29.837 29.762 0.034 0.000 1.395 142 H HN 0.404 nan 8.280 nan 0.000 0.541 143 S N 0.554 116.301 115.700 0.079 0.000 2.447 143 S HA -0.026 4.440 4.470 -0.007 0.000 0.233 143 S C 2.034 176.639 174.600 0.008 0.000 1.006 143 S CA 0.584 58.801 58.200 0.027 0.000 0.957 143 S CB 0.079 63.271 63.200 -0.012 0.000 0.773 143 S HN 0.396 nan 8.310 nan 0.000 0.507 144 A N 0.833 123.641 122.820 -0.019 0.000 2.307 144 A HA 0.337 4.653 4.320 -0.007 0.000 0.218 144 A C 0.347 177.981 177.584 0.082 0.000 1.228 144 A CA 0.263 52.316 52.037 0.026 0.000 0.857 144 A CB -0.417 18.579 19.000 -0.007 0.000 0.897 144 A HN 0.346 nan 8.150 nan 0.000 0.495 145 D N -1.245 119.206 120.400 0.086 0.000 2.870 145 D HA -0.150 4.485 4.640 -0.007 0.000 0.228 145 D C -0.287 176.092 176.300 0.132 0.000 1.147 145 D CA 1.056 55.114 54.000 0.096 0.000 0.757 145 D CB -1.752 39.095 40.800 0.077 0.000 1.091 145 D HN 0.569 nan 8.370 nan 0.000 0.429 146 I N 0.375 121.033 120.570 0.146 0.000 2.437 146 I HA 0.389 4.555 4.170 -0.007 0.000 0.298 146 I C 0.698 176.969 176.117 0.257 0.000 0.984 146 I CA -0.771 60.629 61.300 0.168 0.000 1.214 146 I CB 1.420 39.463 38.000 0.071 0.000 1.365 146 I HN -0.131 nan 8.210 nan 0.000 0.469 147 I N 4.880 125.591 120.570 0.236 0.000 2.406 147 I HA 0.204 4.369 4.170 -0.007 0.000 0.290 147 I C 1.059 177.315 176.117 0.231 0.000 0.999 147 I CA -0.589 60.853 61.300 0.237 0.000 1.124 147 I CB 1.603 39.710 38.000 0.178 0.000 1.289 147 I HN 0.681 nan 8.210 nan 0.000 0.441 148 H N 6.885 125.994 119.070 0.064 0.000 2.253 148 H HA -0.056 4.495 4.556 -0.008 0.000 0.299 148 H C 1.057 176.341 175.328 -0.073 0.000 1.064 148 H CA 2.473 58.413 56.048 -0.180 0.000 1.264 148 H CB 0.420 29.914 29.762 -0.446 0.000 1.371 148 H HN 0.680 nan 8.280 nan 0.000 0.493 149 R N -1.327 119.258 120.500 0.142 0.000 2.977 149 R HA -0.153 4.182 4.340 -0.007 0.000 0.441 149 R C -0.245 176.080 176.300 0.041 0.000 0.457 149 R CA 1.196 57.297 56.100 0.002 0.000 1.432 149 R CB -1.453 28.806 30.300 -0.068 0.000 2.015 149 R HN 0.389 nan 8.270 nan 0.000 0.316 150 D N 0.451 121.001 120.400 0.250 0.000 2.837 150 D HA 0.263 4.898 4.640 -0.007 0.000 0.340 150 D C -0.629 175.700 176.300 0.048 0.000 1.451 150 D CA -0.161 53.923 54.000 0.140 0.000 0.798 150 D CB 0.469 41.322 40.800 0.089 0.000 1.169 150 D HN 0.090 nan 8.370 nan 0.000 0.449 151 L N 1.798 122.923 121.223 -0.164 0.000 2.410 151 L HA 0.303 4.638 4.340 -0.007 0.000 0.273 151 L C 0.384 177.085 176.870 -0.281 0.000 1.152 151 L CA 0.499 55.097 54.840 -0.403 0.000 0.855 151 L CB 0.477 42.286 42.059 -0.418 0.000 1.129 151 L HN 0.158 nan 8.230 nan 0.000 0.463 152 K N 2.222 122.387 120.400 -0.392 0.000 2.658 152 K HA 0.360 4.675 4.320 -0.007 0.000 0.293 152 K C -2.761 173.550 176.600 -0.481 0.000 1.026 152 K CA -1.491 54.392 56.287 -0.673 0.000 0.871 152 K CB 0.836 32.977 32.500 -0.599 0.000 1.524 152 K HN -0.057 nan 8.250 nan 0.000 0.400 153 P HA -0.219 nan 4.420 nan 0.000 0.216 153 P C 1.295 178.489 177.300 -0.176 0.000 1.150 153 P CA 1.918 64.861 63.100 -0.262 0.000 0.837 153 P CB 0.068 31.661 31.700 -0.178 0.000 0.786 154 S N -1.917 113.685 115.700 -0.163 0.000 2.555 154 S HA -0.051 4.415 4.470 -0.007 0.000 0.230 154 S C 1.256 175.801 174.600 -0.092 0.000 0.978 154 S CA 0.783 58.922 58.200 -0.101 0.000 0.934 154 S CB -1.285 61.870 63.200 -0.076 0.000 0.766 154 S HN 0.212 nan 8.310 nan 0.000 0.533 155 N N 0.488 119.113 118.700 -0.125 0.000 2.273 155 N HA 0.400 5.135 4.740 -0.007 0.000 0.231 155 N C -1.272 174.168 175.510 -0.117 0.000 1.134 155 N CA -0.129 52.865 53.050 -0.093 0.000 0.856 155 N CB 0.439 38.878 38.487 -0.079 0.000 1.068 155 N HN 0.335 nan 8.380 nan 0.000 0.510 156 L N 0.998 122.148 121.223 -0.122 0.000 2.406 156 L HA 0.622 4.957 4.340 -0.007 0.000 0.272 156 L C -0.638 176.176 176.870 -0.094 0.000 0.980 156 L CA -0.857 53.910 54.840 -0.122 0.000 0.831 156 L CB 1.866 43.834 42.059 -0.150 0.000 1.253 156 L HN -0.064 nan 8.230 nan 0.000 0.406 157 A N 3.778 126.549 122.820 -0.082 0.000 2.301 157 A HA 0.851 5.167 4.320 -0.007 0.000 0.312 157 A C -0.574 176.962 177.584 -0.080 0.000 1.182 157 A CA -0.421 51.569 52.037 -0.079 0.000 0.826 157 A CB 1.181 20.130 19.000 -0.085 0.000 1.134 157 A HN 0.421 nan 8.150 nan 0.000 0.501 158 V N 3.185 123.056 119.914 -0.073 0.000 2.888 158 V HA 0.409 4.525 4.120 -0.007 0.000 0.309 158 V C -0.568 175.499 176.094 -0.045 0.000 1.114 158 V CA -0.840 61.422 62.300 -0.062 0.000 0.940 158 V CB 2.106 33.888 31.823 -0.068 0.000 1.021 158 V HN 1.148 nan 8.190 nan 0.000 0.426 159 N N 1.639 120.326 118.700 -0.021 0.000 2.741 159 N HA 0.347 5.082 4.740 -0.007 0.000 0.310 159 N C 0.614 176.132 175.510 0.012 0.000 1.295 159 N CA -0.750 52.298 53.050 -0.002 0.000 0.893 159 N CB 0.897 39.394 38.487 0.016 0.000 1.247 159 N HN 0.570 nan 8.380 nan 0.000 0.596 160 E N -1.260 118.954 120.200 0.023 0.000 2.153 160 E HA -0.109 4.237 4.350 -0.007 0.000 0.194 160 E C -0.064 176.569 176.600 0.054 0.000 0.988 160 E CA 1.062 57.480 56.400 0.029 0.000 0.811 160 E CB -0.018 29.701 29.700 0.031 0.000 0.746 160 E HN 0.497 nan 8.360 nan 0.000 0.466 161 D N -1.074 119.367 120.400 0.069 0.000 2.319 161 D HA 0.029 4.665 4.640 -0.007 0.000 0.230 161 D C 0.040 176.431 176.300 0.152 0.000 1.094 161 D CA 0.197 54.255 54.000 0.097 0.000 0.856 161 D CB 0.293 41.146 40.800 0.088 0.000 0.915 161 D HN 0.221 nan 8.370 nan 0.000 0.517 162 C N 1.026 120.405 119.300 0.132 0.000 4.465 162 C HA -0.158 4.298 4.460 -0.007 0.000 0.274 162 C C 0.725 175.809 174.990 0.158 0.000 1.337 162 C CA -0.158 58.971 59.018 0.184 0.000 1.822 162 C CB -2.405 25.550 27.740 0.358 0.000 1.357 162 C HN 0.402 nan 8.230 nan 0.000 0.753 163 E N -0.190 120.070 120.200 0.099 0.000 2.366 163 E HA 0.586 4.931 4.350 -0.007 0.000 0.266 163 E C -0.072 176.492 176.600 -0.060 0.000 1.051 163 E CA -0.078 56.336 56.400 0.025 0.000 0.884 163 E CB 1.090 30.823 29.700 0.055 0.000 1.006 163 E HN 0.589 nan 8.360 nan 0.000 0.417 164 L N 1.635 122.784 121.223 -0.124 0.000 2.422 164 L HA 0.537 4.872 4.340 -0.007 0.000 0.264 164 L C -1.603 175.208 176.870 -0.099 0.000 0.984 164 L CA -0.616 54.147 54.840 -0.128 0.000 0.819 164 L CB 1.489 43.435 42.059 -0.190 0.000 1.330 164 L HN 0.425 nan 8.230 nan 0.000 0.410 165 K N 4.973 125.327 120.400 -0.076 0.000 2.468 165 K HA 0.540 4.856 4.320 -0.007 0.000 0.252 165 K C -1.317 175.257 176.600 -0.043 0.000 0.932 165 K CA -0.574 55.689 56.287 -0.039 0.000 0.794 165 K CB 2.730 35.230 32.500 0.000 0.000 1.241 165 K HN 0.487 nan 8.250 nan 0.000 0.428 166 I N 4.897 125.451 120.570 -0.026 0.000 2.474 166 I HA 0.270 4.436 4.170 -0.007 0.000 0.287 166 I C 0.124 176.305 176.117 0.107 0.000 1.048 166 I CA -0.442 60.833 61.300 -0.042 0.000 1.383 166 I CB 0.324 38.261 38.000 -0.105 0.000 1.412 166 I HN 0.374 nan 8.210 nan 0.000 0.531 167 L N 2.010 123.297 121.223 0.108 0.000 2.194 167 L HA 0.680 5.016 4.340 -0.007 0.000 0.248 167 L C -0.872 176.159 176.870 0.269 0.000 1.071 167 L CA -1.080 53.887 54.840 0.212 0.000 0.901 167 L CB 0.975 43.096 42.059 0.103 0.000 1.497 167 L HN 0.361 nan 8.230 nan 0.000 0.442 168 D N 0.775 121.311 120.400 0.226 0.000 2.890 168 D HA -0.181 4.454 4.640 -0.007 0.000 0.226 168 D C -0.629 175.681 176.300 0.017 0.000 1.207 168 D CA 0.959 55.042 54.000 0.138 0.000 0.764 168 D CB -0.962 39.882 40.800 0.073 0.000 0.948 168 D HN 0.300 nan 8.370 nan 0.000 0.404 169 F N 0.673 120.420 119.950 -0.339 0.000 2.563 169 F HA 0.290 4.813 4.527 -0.008 0.000 0.363 169 F C 2.053 177.617 175.800 -0.392 0.000 1.123 169 F CA 0.021 57.589 58.000 -0.721 0.000 1.307 169 F CB 0.507 39.254 39.000 -0.422 0.000 1.115 169 F HN 0.128 nan 8.300 nan 0.000 0.592 170 G N 4.099 112.745 108.800 -0.256 0.000 2.298 170 G HA2 0.268 4.224 3.960 -0.007 0.000 0.263 170 G HA3 0.268 4.224 3.960 -0.007 0.000 0.263 170 G C 0.543 175.439 174.900 -0.006 0.000 1.229 170 G CA -0.423 44.635 45.100 -0.071 0.000 0.976 170 G HN 0.777 nan 8.290 nan 0.000 0.459 171 L N 2.076 123.295 121.223 -0.006 0.000 2.585 171 L HA 0.238 4.574 4.340 -0.007 0.000 0.226 171 L C 1.869 178.739 176.870 0.000 0.000 1.113 171 L CA -0.058 54.785 54.840 0.004 0.000 0.876 171 L CB 0.014 42.059 42.059 -0.023 0.000 1.072 171 L HN 0.554 nan 8.230 nan 0.000 0.468 172 A N 0.967 123.784 122.820 -0.005 0.000 2.409 172 A HA 0.564 4.880 4.320 -0.007 0.000 0.262 172 A C 0.064 177.669 177.584 0.035 0.000 1.113 172 A CA 0.070 52.104 52.037 -0.006 0.000 0.790 172 A CB 0.362 19.353 19.000 -0.015 0.000 1.046 172 A HN 0.289 nan 8.150 nan 0.000 0.496 185 T N 1.466 115.783 114.554 -0.395 0.000 2.635 185 T HA -0.227 4.119 4.350 -0.007 0.000 0.267 185 T C 1.836 176.509 174.700 -0.046 0.000 1.040 185 T CA 2.959 64.987 62.100 -0.120 0.000 1.156 185 T CB -0.668 68.127 68.868 -0.122 0.000 0.863 185 T HN 0.768 nan 8.240 nan 0.000 0.430 186 R N -0.784 119.609 120.500 -0.179 0.000 2.285 186 R HA -0.023 4.313 4.340 -0.007 0.000 0.213 186 R C 1.673 178.031 176.300 0.097 0.000 1.068 186 R CA 0.873 56.920 56.100 -0.088 0.000 1.004 186 R CB -0.498 29.682 30.300 -0.200 0.000 0.873 186 R HN 0.550 nan 8.270 nan 0.000 0.467 187 W N 0.320 121.567 121.300 -0.088 0.000 2.468 187 W HA -0.031 4.625 4.660 -0.007 0.000 0.262 187 W C 0.508 176.801 176.519 -0.376 0.000 1.241 187 W CA 0.206 57.400 57.345 -0.251 0.000 1.232 187 W CB -0.475 28.722 29.460 -0.438 0.000 1.124 187 W HN 0.200 nan 8.180 nan 0.000 0.597 188 Y N -1.366 119.128 120.300 0.325 0.000 2.500 188 Y HA 0.276 4.822 4.550 -0.007 0.000 0.246 188 Y C 1.269 177.351 175.900 0.304 0.000 1.146 188 Y CA -0.652 57.621 58.100 0.287 0.000 1.230 188 Y CB -0.174 38.380 38.460 0.157 0.000 1.214 188 Y HN -0.376 nan 8.280 nan 0.000 0.526 189 R N 1.580 122.241 120.500 0.269 0.000 2.441 189 R HA 0.585 4.921 4.340 -0.007 0.000 0.284 189 R C 0.075 176.296 176.300 -0.131 0.000 1.070 189 R CA -0.273 55.875 56.100 0.081 0.000 1.047 189 R CB 0.570 30.836 30.300 -0.057 0.000 1.016 189 R HN 0.191 nan 8.270 nan 0.000 0.477 190 A N 5.895 128.497 122.820 -0.362 0.000 2.477 190 A HA 0.193 4.508 4.320 -0.007 0.000 0.246 190 A C -1.696 175.391 177.584 -0.829 0.000 1.078 190 A CA -1.280 50.164 52.037 -0.988 0.000 0.770 190 A CB 0.146 18.804 19.000 -0.569 0.000 1.011 190 A HN 0.670 nan 8.150 nan 0.000 0.494 191 P HA -0.264 nan 4.420 nan 0.000 0.217 191 P C 1.355 178.048 177.300 -1.013 0.000 1.158 191 P CA 1.880 64.438 63.100 -0.902 0.000 0.887 191 P CB 0.096 31.295 31.700 -0.835 0.000 0.792 192 E N -0.734 119.037 120.200 -0.714 0.000 2.347 192 E HA -0.129 4.217 4.350 -0.007 0.000 0.196 192 E C 1.742 178.185 176.600 -0.261 0.000 1.008 192 E CA 0.848 56.997 56.400 -0.420 0.000 0.852 192 E CB -0.819 28.916 29.700 0.059 0.000 0.783 192 E HN 0.238 nan 8.360 nan 0.000 0.505 193 I N 0.018 120.417 120.570 -0.285 0.000 3.462 193 I HA 0.043 4.209 4.170 -0.007 0.000 0.290 193 I C 2.049 178.055 176.117 -0.185 0.000 1.236 193 I CA 0.147 61.354 61.300 -0.156 0.000 1.418 193 I CB -0.141 37.689 38.000 -0.284 0.000 1.102 193 I HN 0.068 nan 8.210 nan 0.000 0.441 194 M N 0.036 119.458 119.600 -0.297 0.000 2.117 194 M HA -0.167 4.308 4.480 -0.007 0.000 0.262 194 M C 1.267 177.514 176.300 -0.087 0.000 1.065 194 M CA 1.533 56.704 55.300 -0.215 0.000 1.114 194 M CB 0.146 32.559 32.600 -0.312 0.000 1.361 194 M HN 0.143 nan 8.290 nan 0.000 0.408 195 L N 0.090 121.152 121.223 -0.269 0.000 2.693 195 L HA 0.189 4.525 4.340 -0.007 0.000 0.235 195 L C 0.068 176.895 176.870 -0.071 0.000 1.127 195 L CA 0.424 55.161 54.840 -0.170 0.000 0.914 195 L CB -0.644 41.245 42.059 -0.283 0.000 1.193 195 L HN 0.344 nan 8.230 nan 0.000 0.502 196 N N -0.537 118.121 118.700 -0.070 0.000 2.727 196 N HA -0.253 4.483 4.740 -0.007 0.000 0.251 196 N C 0.663 176.289 175.510 0.193 0.000 1.040 196 N CA 0.501 53.592 53.050 0.069 0.000 0.712 196 N CB -1.092 37.441 38.487 0.076 0.000 0.912 196 N HN 0.328 nan 8.380 nan 0.000 0.545 197 W N 0.105 121.420 121.300 0.026 0.000 2.402 197 W HA 0.095 4.751 4.660 -0.007 0.000 0.286 197 W C 1.789 178.313 176.519 0.008 0.000 1.221 197 W CA 0.863 58.215 57.345 0.013 0.000 1.257 197 W CB -0.136 29.324 29.460 0.001 0.000 1.120 197 W HN 0.448 nan 8.180 nan 0.000 0.551 198 M N -3.796 115.956 119.600 0.253 0.000 3.084 198 M HA 0.428 4.904 4.480 -0.007 0.000 0.273 198 M C -0.342 176.000 176.300 0.069 0.000 1.242 198 M CA -0.723 54.656 55.300 0.131 0.000 0.819 198 M CB 0.611 33.287 32.600 0.126 0.000 1.625 198 M HN -0.172 nan 8.290 nan 0.000 0.493 199 H N 0.593 119.655 119.070 -0.013 0.000 2.929 199 H HA 0.454 5.006 4.556 -0.007 0.000 0.317 199 H C -1.225 174.061 175.328 -0.070 0.000 1.031 199 H CA 0.386 56.351 56.048 -0.139 0.000 1.466 199 H CB -0.570 29.115 29.762 -0.129 0.000 1.482 199 H HN 0.617 nan 8.280 nan 0.000 0.561 200 Y N 2.280 122.582 120.300 0.004 0.000 2.411 200 Y HA 0.266 4.812 4.550 -0.007 0.000 0.333 200 Y C 0.565 176.458 175.900 -0.011 0.000 1.186 200 Y CA -1.389 56.709 58.100 -0.004 0.000 1.381 200 Y CB 0.478 38.930 38.460 -0.013 0.000 1.273 200 Y HN 0.819 nan 8.280 nan 0.000 0.546 201 N N 1.862 120.667 118.700 0.176 0.000 2.476 201 N HA 0.080 4.816 4.740 -0.007 0.000 0.275 201 N C 0.440 175.970 175.510 0.034 0.000 1.190 201 N CA -0.324 52.770 53.050 0.074 0.000 0.977 201 N CB 1.346 39.869 38.487 0.059 0.000 1.200 201 N HN 0.919 nan 8.380 nan 0.000 0.515 202 Q N -0.508 119.235 119.800 -0.095 0.000 2.170 202 Q HA -0.120 4.216 4.340 -0.007 0.000 0.203 202 Q C 1.331 177.190 176.000 -0.235 0.000 0.976 202 Q CA 1.875 57.460 55.803 -0.363 0.000 0.858 202 Q CB -0.208 28.105 28.738 -0.707 0.000 0.907 202 Q HN 0.824 nan 8.270 nan 0.000 0.433 203 T N -1.771 112.751 114.554 -0.053 0.000 3.155 203 T HA -0.045 4.301 4.350 -0.007 0.000 0.264 203 T C 1.773 176.556 174.700 0.138 0.000 1.160 203 T CA 0.797 62.944 62.100 0.079 0.000 1.075 203 T CB -0.519 68.414 68.868 0.108 0.000 0.921 203 T HN 0.252 nan 8.240 nan 0.000 0.533 204 V N -0.519 119.449 119.914 0.090 0.000 2.515 204 V HA -0.085 4.030 4.120 -0.007 0.000 0.250 204 V C 2.053 178.236 176.094 0.148 0.000 1.058 204 V CA 1.693 64.042 62.300 0.082 0.000 1.064 204 V CB -0.643 31.150 31.823 -0.051 0.000 0.675 204 V HN 0.268 nan 8.190 nan 0.000 0.461 205 D N 0.632 121.119 120.400 0.147 0.000 2.183 205 D HA -0.016 4.620 4.640 -0.007 0.000 0.203 205 D C 2.222 178.617 176.300 0.158 0.000 0.969 205 D CA 1.227 55.318 54.000 0.152 0.000 0.842 205 D CB -0.025 40.917 40.800 0.237 0.000 0.957 205 D HN 0.415 nan 8.370 nan 0.000 0.484 206 I N 0.461 121.153 120.570 0.204 0.000 2.252 206 I HA -0.204 3.962 4.170 -0.007 0.000 0.245 206 I C 2.384 178.606 176.117 0.175 0.000 1.102 206 I CA 0.666 62.066 61.300 0.167 0.000 1.385 206 I CB -0.973 37.131 38.000 0.173 0.000 1.064 206 I HN 0.260 nan 8.210 nan 0.000 0.414 207 W N 2.450 123.797 121.300 0.077 0.000 2.335 207 W HA -0.241 4.414 4.660 -0.007 0.000 0.311 207 W C 2.537 179.126 176.519 0.117 0.000 1.213 207 W CA 2.033 59.436 57.345 0.097 0.000 1.274 207 W CB -0.351 29.153 29.460 0.074 0.000 1.148 207 W HN 0.127 nan 8.180 nan 0.000 0.498 208 S N 0.896 116.793 115.700 0.327 0.000 2.383 208 S HA -0.195 4.270 4.470 -0.007 0.000 0.229 208 S C 1.868 176.526 174.600 0.097 0.000 1.030 208 S CA 1.727 60.075 58.200 0.247 0.000 1.002 208 S CB -0.899 62.404 63.200 0.172 0.000 0.829 208 S HN 0.145 nan 8.310 nan 0.000 0.467 209 V N 2.039 121.973 119.914 0.033 0.000 2.343 209 V HA -0.160 3.956 4.120 -0.007 0.000 0.247 209 V C 2.702 178.773 176.094 -0.038 0.000 1.051 209 V CA 1.942 64.233 62.300 -0.015 0.000 1.036 209 V CB -1.671 30.141 31.823 -0.018 0.000 0.654 209 V HN 0.590 nan 8.190 nan 0.000 0.451 210 G N -1.017 107.727 108.800 -0.092 0.000 2.446 210 G HA2 -0.280 3.675 3.960 -0.007 0.000 0.217 210 G HA3 -0.280 3.675 3.960 -0.007 0.000 0.217 210 G C 1.755 176.550 174.900 -0.176 0.000 1.168 210 G CA 1.370 46.366 45.100 -0.174 0.000 0.771 210 G HN 0.531 nan 8.290 nan 0.000 0.551 211 C N 0.427 119.638 119.300 -0.149 0.000 2.413 211 C HA -0.023 4.432 4.460 -0.007 0.000 0.276 211 C C 2.866 177.921 174.990 0.108 0.000 1.236 211 C CA 0.673 59.673 59.018 -0.029 0.000 1.735 211 C CB -1.052 26.783 27.740 0.157 0.000 2.031 211 C HN 0.481 nan 8.230 nan 0.000 0.474 212 I N 0.277 120.945 120.570 0.164 0.000 2.142 212 I HA -0.296 3.869 4.170 -0.007 0.000 0.240 212 I C 2.684 178.818 176.117 0.028 0.000 1.078 212 I CA 1.865 63.230 61.300 0.109 0.000 1.343 212 I CB -0.534 37.455 38.000 -0.019 0.000 1.046 212 I HN 0.380 nan 8.210 nan 0.000 0.405 213 M N 0.783 120.370 119.600 -0.022 0.000 2.117 213 M HA -0.208 4.268 4.480 -0.007 0.000 0.262 213 M C 2.466 178.707 176.300 -0.098 0.000 1.065 213 M CA 2.143 57.414 55.300 -0.047 0.000 1.114 213 M CB -0.145 32.412 32.600 -0.072 0.000 1.361 213 M HN 0.277 nan 8.290 nan 0.000 0.408 214 A N 0.137 122.865 122.820 -0.154 0.000 1.917 214 A HA -0.277 4.038 4.320 -0.007 0.000 0.219 214 A C 1.962 179.523 177.584 -0.039 0.000 1.182 214 A CA 2.238 54.169 52.037 -0.177 0.000 0.633 214 A CB -1.011 17.884 19.000 -0.175 0.000 0.819 214 A HN 0.744 nan 8.150 nan 0.000 0.448 215 E N -0.219 119.970 120.200 -0.019 0.000 2.106 215 E HA -0.115 4.231 4.350 -0.007 0.000 0.192 215 E C 1.890 178.505 176.600 0.025 0.000 0.984 215 E CA 0.819 57.227 56.400 0.013 0.000 0.806 215 E CB -0.194 29.547 29.700 0.068 0.000 0.750 215 E HN 0.648 nan 8.360 nan 0.000 0.458 216 L N 0.518 121.755 121.223 0.023 0.000 2.131 216 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 216 L C 2.396 179.289 176.870 0.038 0.000 1.092 216 L CA 0.723 55.583 54.840 0.033 0.000 0.759 216 L CB -0.272 41.812 42.059 0.041 0.000 0.903 216 L HN 0.256 nan 8.230 nan 0.000 0.435 217 L N -0.914 120.321 121.223 0.020 0.000 2.127 217 L HA -0.086 4.249 4.340 -0.007 0.000 0.203 217 L C 2.702 179.601 176.870 0.049 0.000 1.080 217 L CA 1.585 56.441 54.840 0.027 0.000 0.768 217 L CB -0.661 41.382 42.059 -0.026 0.000 0.924 217 L HN 0.359 nan 8.230 nan 0.000 0.444 218 T N -4.053 110.536 114.554 0.058 0.000 3.044 218 T HA 0.181 4.527 4.350 -0.007 0.000 0.255 218 T C 1.510 176.219 174.700 0.015 0.000 1.073 218 T CA 0.559 62.688 62.100 0.049 0.000 1.125 218 T CB 0.343 69.245 68.868 0.057 0.000 0.908 218 T HN 0.400 nan 8.240 nan 0.000 0.480 219 G N 1.719 110.527 108.800 0.014 0.000 2.137 219 G HA2 -0.210 3.745 3.960 -0.007 0.000 0.237 219 G HA3 -0.210 3.745 3.960 -0.007 0.000 0.237 219 G C -0.044 174.847 174.900 -0.014 0.000 1.002 219 G CA -0.091 45.013 45.100 0.007 0.000 0.702 219 G HN 0.746 nan 8.290 nan 0.000 0.515 220 R N -0.327 120.152 120.500 -0.034 0.000 2.621 220 R HA 0.507 4.843 4.340 -0.007 0.000 0.284 220 R C -0.339 175.897 176.300 -0.107 0.000 0.998 220 R CA -0.721 55.332 56.100 -0.077 0.000 0.895 220 R CB 1.360 31.596 30.300 -0.106 0.000 1.195 220 R HN 0.125 nan 8.270 nan 0.000 0.450 221 T N 2.915 117.380 114.554 -0.149 0.000 2.916 221 T HA -0.004 4.342 4.350 -0.007 0.000 0.303 221 T C 1.286 175.791 174.700 -0.325 0.000 1.025 221 T CA -0.119 61.852 62.100 -0.215 0.000 1.142 221 T CB 0.634 69.296 68.868 -0.344 0.000 0.947 221 T HN 0.345 nan 8.240 nan 0.000 0.544 222 L N 2.866 123.858 121.223 -0.385 0.000 2.023 222 L HA 0.245 4.581 4.340 -0.007 0.000 0.205 222 L C 0.325 176.735 176.870 -0.767 0.000 1.073 222 L CA 1.776 56.244 54.840 -0.620 0.000 0.745 222 L CB -0.128 41.464 42.059 -0.778 0.000 0.900 222 L HN 0.609 nan 8.230 nan 0.000 0.435 223 F N 1.084 120.862 119.950 -0.288 0.000 2.449 223 F HA 0.406 4.928 4.527 -0.007 0.000 0.329 223 F C -2.049 173.414 175.800 -0.561 0.000 1.245 223 F CA -2.631 55.203 58.000 -0.277 0.000 1.193 223 F CB 0.126 39.068 39.000 -0.096 0.000 1.425 223 F HN 0.039 nan 8.300 nan 0.000 0.544 224 P HA 0.155 nan 4.420 nan 0.000 0.220 224 P C 0.678 177.605 177.300 -0.621 0.000 1.806 224 P CA 0.237 62.546 63.100 -1.319 0.000 0.976 224 P CB 0.288 31.334 31.700 -1.091 0.000 1.952 225 G N 0.817 109.470 108.800 -0.246 0.000 2.606 225 G HA2 0.261 4.217 3.960 -0.007 0.000 0.252 225 G HA3 0.261 4.217 3.960 -0.007 0.000 0.252 225 G C 1.118 176.176 174.900 0.263 0.000 1.206 225 G CA -0.075 45.059 45.100 0.056 0.000 0.861 225 G HN 0.283 nan 8.290 nan 0.000 0.561 226 T N -1.988 112.665 114.554 0.164 0.000 2.901 226 T HA 0.124 4.469 4.350 -0.007 0.000 0.252 226 T C 0.598 175.378 174.700 0.133 0.000 1.035 226 T CA 1.161 63.358 62.100 0.162 0.000 1.142 226 T CB -0.147 68.784 68.868 0.105 0.000 0.869 226 T HN 0.692 nan 8.240 nan 0.000 0.442 227 D N -1.347 119.121 120.400 0.114 0.000 2.592 227 D HA 0.290 4.926 4.640 -0.007 0.000 0.263 227 D C 0.794 177.171 176.300 0.128 0.000 1.132 227 D CA -0.963 53.121 54.000 0.139 0.000 0.996 227 D CB 0.394 41.272 40.800 0.131 0.000 1.442 227 D HN 0.076 nan 8.370 nan 0.000 0.486 228 H N -0.489 118.578 119.070 -0.005 0.000 2.353 228 H HA -0.112 4.440 4.556 -0.007 0.000 0.298 228 H C 1.493 176.807 175.328 -0.022 0.000 1.103 228 H CA 1.162 57.190 56.048 -0.033 0.000 1.293 228 H CB 0.040 29.762 29.762 -0.068 0.000 1.372 228 H HN 0.319 nan 8.280 nan 0.000 0.501 229 I N 1.097 121.746 120.570 0.131 0.000 2.163 229 I HA -0.207 3.958 4.170 -0.007 0.000 0.240 229 I C 2.382 178.558 176.117 0.098 0.000 1.081 229 I CA 1.234 62.596 61.300 0.103 0.000 1.353 229 I CB -1.159 36.881 38.000 0.066 0.000 1.054 229 I HN 0.214 nan 8.210 nan 0.000 0.407 230 D N 0.668 121.117 120.400 0.081 0.000 2.106 230 D HA -0.297 4.339 4.640 -0.007 0.000 0.191 230 D C 2.240 178.569 176.300 0.049 0.000 0.997 230 D CA 1.982 56.021 54.000 0.065 0.000 0.834 230 D CB -0.036 40.803 40.800 0.064 0.000 0.956 230 D HN 0.382 nan 8.370 nan 0.000 0.448 231 Q N -0.590 119.233 119.800 0.040 0.000 2.084 231 Q HA -0.140 4.196 4.340 -0.007 0.000 0.202 231 Q C 2.167 178.136 176.000 -0.053 0.000 0.978 231 Q CA 1.365 57.172 55.803 0.006 0.000 0.844 231 Q CB -0.517 28.223 28.738 0.003 0.000 0.898 231 Q HN 0.392 nan 8.270 nan 0.000 0.426 232 L N 0.850 122.050 121.223 -0.038 0.000 2.012 232 L HA -0.188 4.147 4.340 -0.007 0.000 0.210 232 L C 1.951 178.824 176.870 0.005 0.000 1.073 232 L CA 2.071 56.886 54.840 -0.043 0.000 0.748 232 L CB -0.467 41.624 42.059 0.053 0.000 0.891 232 L HN 0.170 nan 8.230 nan 0.000 0.431 233 K N -0.851 119.580 120.400 0.053 0.000 2.057 233 K HA -0.158 4.158 4.320 -0.007 0.000 0.207 233 K C 2.129 178.754 176.600 0.041 0.000 1.049 233 K CA 1.656 57.979 56.287 0.059 0.000 0.931 233 K CB -0.312 32.230 32.500 0.071 0.000 0.714 233 K HN 0.349 nan 8.250 nan 0.000 0.440 234 L N 0.697 121.941 121.223 0.035 0.000 2.046 234 L HA -0.207 4.129 4.340 -0.007 0.000 0.208 234 L C 2.308 179.231 176.870 0.088 0.000 1.077 234 L CA 1.172 56.060 54.840 0.081 0.000 0.747 234 L CB -0.318 41.811 42.059 0.116 0.000 0.896 234 L HN 0.201 nan 8.230 nan 0.000 0.432 235 I N -0.351 120.130 120.570 -0.148 0.000 2.113 235 I HA -0.333 3.832 4.170 -0.007 0.000 0.238 235 I C 2.340 178.443 176.117 -0.023 0.000 1.070 235 I CA 1.385 62.445 61.300 -0.400 0.000 1.332 235 I CB -0.249 37.438 38.000 -0.523 0.000 1.044 235 I HN 0.196 nan 8.210 nan 0.000 0.402 236 L N 0.069 121.301 121.223 0.016 0.000 2.265 236 L HA -0.192 4.144 4.340 -0.007 0.000 0.215 236 L C 2.636 179.565 176.870 0.098 0.000 1.117 236 L CA 1.018 55.908 54.840 0.083 0.000 0.782 236 L CB -0.629 41.480 42.059 0.082 0.000 0.914 236 L HN 0.245 nan 8.230 nan 0.000 0.441 237 R N 0.002 120.557 120.500 0.091 0.000 2.115 237 R HA -0.156 4.180 4.340 -0.007 0.000 0.230 237 R C 2.215 178.580 176.300 0.108 0.000 1.111 237 R CA 1.146 57.297 56.100 0.085 0.000 0.976 237 R CB -0.021 30.319 30.300 0.066 0.000 0.870 237 R HN 0.224 nan 8.270 nan 0.000 0.445 238 L N -0.512 120.806 121.223 0.160 0.000 2.168 238 L HA 0.019 4.354 4.340 -0.007 0.000 0.203 238 L C 1.661 178.691 176.870 0.266 0.000 1.078 238 L CA 1.281 56.220 54.840 0.165 0.000 0.780 238 L CB 0.152 42.324 42.059 0.188 0.000 0.939 238 L HN -0.123 nan 8.230 nan 0.000 0.451 239 V N 0.169 120.261 119.914 0.296 0.000 3.650 239 V HA 0.428 4.543 4.120 -0.007 0.000 0.271 239 V C 0.949 177.179 176.094 0.228 0.000 1.281 239 V CA 0.574 63.077 62.300 0.338 0.000 1.120 239 V CB -0.822 31.252 31.823 0.418 0.000 0.856 239 V HN 0.739 nan 8.190 nan 0.000 0.443 240 G N 0.789 109.691 108.800 0.171 0.000 2.781 240 G HA2 -0.171 3.785 3.960 -0.007 0.000 0.683 240 G HA3 -0.171 3.785 3.960 -0.007 0.000 0.683 240 G C -0.085 174.877 174.900 0.103 0.000 1.390 240 G CA -0.345 44.826 45.100 0.118 0.000 0.850 240 G HN 0.610 nan 8.290 nan 0.000 0.557 241 T N -0.035 114.559 114.554 0.067 0.000 2.922 241 T HA 0.696 5.042 4.350 -0.007 0.000 0.285 241 T C -2.134 172.583 174.700 0.030 0.000 1.005 241 T CA -1.060 61.068 62.100 0.046 0.000 1.061 241 T CB 1.586 70.458 68.868 0.007 0.000 1.007 241 T HN 0.590 nan 8.240 nan 0.000 0.502 242 P HA 0.356 nan 4.420 nan 0.000 0.268 242 P C 0.368 177.642 177.300 -0.044 0.000 1.208 242 P CA -0.118 62.962 63.100 -0.033 0.000 0.777 242 P CB 0.154 31.771 31.700 -0.138 0.000 0.875 243 G N 0.005 108.785 108.800 -0.034 0.000 2.705 243 G HA2 0.462 4.418 3.960 -0.007 0.000 0.299 243 G HA3 0.462 4.418 3.960 -0.007 0.000 0.299 243 G C 0.904 175.775 174.900 -0.049 0.000 1.315 243 G CA -0.163 44.918 45.100 -0.032 0.000 1.045 243 G HN 0.444 nan 8.290 nan 0.000 0.517 244 A N -0.839 121.957 122.820 -0.040 0.000 1.908 244 A HA -0.088 4.228 4.320 -0.007 0.000 0.218 244 A C 2.017 179.576 177.584 -0.042 0.000 1.181 244 A CA 2.316 54.326 52.037 -0.044 0.000 0.627 244 A CB -0.730 nan 19.000 nan 0.000 0.818 244 A HN 0.781 nan 8.150 nan 0.000 0.445 245 E N -0.553 119.630 120.200 -0.027 0.000 2.033 245 E HA -0.238 4.108 4.350 -0.007 0.000 0.199 245 E C 1.954 178.539 176.600 -0.026 0.000 1.011 245 E CA 1.561 57.950 56.400 -0.019 0.000 0.815 245 E CB -0.265 29.433 29.700 -0.004 0.000 0.755 245 E HN 0.537 nan 8.360 nan 0.000 0.451 246 L N 0.441 121.646 121.223 -0.031 0.000 2.083 246 L HA -0.169 4.167 4.340 -0.007 0.000 0.209 246 L C 2.449 179.257 176.870 -0.103 0.000 1.083 246 L CA 0.900 55.713 54.840 -0.044 0.000 0.752 246 L CB -0.118 41.920 42.059 -0.035 0.000 0.899 246 L HN 0.259 nan 8.230 nan 0.000 0.433 247 L N -0.648 120.501 121.223 -0.122 0.000 2.042 247 L HA -0.272 4.064 4.340 -0.007 0.000 0.210 247 L C 2.544 179.345 176.870 -0.116 0.000 1.076 247 L CA 1.383 56.128 54.840 -0.158 0.000 0.749 247 L CB -0.419 41.558 42.059 -0.138 0.000 0.893 247 L HN 0.201 nan 8.230 nan 0.000 0.432 248 K N 0.033 120.388 120.400 -0.075 0.000 2.211 248 K HA -0.203 4.113 4.320 -0.007 0.000 0.204 248 K C 1.832 178.404 176.600 -0.048 0.000 1.047 248 K CA 1.229 57.484 56.287 -0.054 0.000 0.935 248 K CB -0.064 32.415 32.500 -0.035 0.000 0.728 248 K HN 0.383 nan 8.250 nan 0.000 0.452 249 K N 0.465 120.836 120.400 -0.049 0.000 2.400 249 K HA 0.119 4.435 4.320 -0.007 0.000 0.194 249 K C 0.567 177.150 176.600 -0.029 0.000 1.033 249 K CA 0.240 56.511 56.287 -0.026 0.000 1.021 249 K CB 0.320 32.818 32.500 -0.003 0.000 0.808 249 K HN 0.062 nan 8.250 nan 0.000 0.505 250 I N 2.054 122.574 120.570 -0.084 0.000 2.347 250 I HA -0.027 4.139 4.170 -0.007 0.000 0.294 250 I C 1.581 177.661 176.117 -0.060 0.000 1.090 250 I CA 0.047 61.285 61.300 -0.103 0.000 1.314 250 I CB 1.181 39.000 38.000 -0.301 0.000 1.423 250 I HN 0.105 nan 8.210 nan 0.000 0.503 251 S N 4.734 120.429 115.700 -0.009 0.000 2.382 251 S HA -0.141 4.325 4.470 -0.007 0.000 0.228 251 S C 1.239 175.836 174.600 -0.005 0.000 1.027 251 S CA 0.998 59.196 58.200 -0.004 0.000 0.991 251 S CB 0.062 63.268 63.200 0.011 0.000 0.823 251 S HN 0.714 nan 8.310 nan 0.000 0.469 252 S N 0.988 116.693 115.700 0.008 0.000 2.481 252 S HA 0.167 4.633 4.470 -0.007 0.000 0.276 252 S C 0.848 175.442 174.600 -0.011 0.000 1.247 252 S CA -0.109 58.099 58.200 0.014 0.000 1.053 252 S CB 0.879 64.112 63.200 0.054 0.000 0.925 252 S HN 0.626 nan 8.310 nan 0.000 0.491 253 E N 4.044 124.239 120.200 -0.008 0.000 2.110 253 E HA -0.135 4.211 4.350 -0.007 0.000 0.193 253 E C 1.854 178.453 176.600 -0.003 0.000 0.988 253 E CA 1.504 57.896 56.400 -0.014 0.000 0.804 253 E CB -0.364 29.331 29.700 -0.009 0.000 0.745 253 E HN 0.724 nan 8.360 nan 0.000 0.458 254 S N -0.482 115.228 115.700 0.016 0.000 2.368 254 S HA -0.096 4.370 4.470 -0.007 0.000 0.224 254 S C 2.020 176.663 174.600 0.071 0.000 1.029 254 S CA 1.155 59.377 58.200 0.038 0.000 0.988 254 S CB -0.317 62.903 63.200 0.033 0.000 0.838 254 S HN 0.459 nan 8.310 nan 0.000 0.462 255 A N 1.510 124.370 122.820 0.066 0.000 1.902 255 A HA -0.019 4.297 4.320 -0.007 0.000 0.217 255 A C 2.245 179.821 177.584 -0.014 0.000 1.181 255 A CA 1.341 53.438 52.037 0.101 0.000 0.623 255 A CB -0.601 18.461 19.000 0.103 0.000 0.818 255 A HN 0.586 nan 8.150 nan 0.000 0.443 256 R N -0.323 120.124 120.500 -0.088 0.000 2.081 256 R HA -0.127 4.208 4.340 -0.007 0.000 0.235 256 R C 1.963 178.216 176.300 -0.078 0.000 1.131 256 R CA 1.802 57.820 56.100 -0.136 0.000 0.960 256 R CB -0.408 29.822 30.300 -0.117 0.000 0.856 256 R HN 0.722 nan 8.270 nan 0.000 0.436 257 N N -0.730 117.959 118.700 -0.017 0.000 2.244 257 N HA -0.204 4.532 4.740 -0.007 0.000 0.183 257 N C 1.492 177.020 175.510 0.031 0.000 1.016 257 N CA 0.845 53.896 53.050 0.002 0.000 0.866 257 N CB -0.125 38.375 38.487 0.023 0.000 0.980 257 N HN 0.200 nan 8.380 nan 0.000 0.430 258 Y N 1.830 122.116 120.300 -0.024 0.000 2.200 258 Y HA -0.098 4.448 4.550 -0.007 0.000 0.290 258 Y C 1.926 177.822 175.900 -0.006 0.000 1.137 258 Y CA 1.025 59.127 58.100 0.003 0.000 1.163 258 Y CB -0.217 38.266 38.460 0.039 0.000 0.988 258 Y HN -0.039 nan 8.280 nan 0.000 0.518 259 I N 0.829 121.269 120.570 -0.217 0.000 2.163 259 I HA -0.342 3.824 4.170 -0.007 0.000 0.243 259 I C 2.234 178.201 176.117 -0.250 0.000 1.085 259 I CA 1.618 62.746 61.300 -0.286 0.000 1.347 259 I CB -1.572 36.260 38.000 -0.280 0.000 1.044 259 I HN 0.388 nan 8.210 nan 0.000 0.408 260 Q N 0.225 119.918 119.800 -0.178 0.000 2.226 260 Q HA -0.151 4.185 4.340 -0.007 0.000 0.204 260 Q C 2.217 178.141 176.000 -0.125 0.000 0.975 260 Q CA 1.781 57.506 55.803 -0.130 0.000 0.866 260 Q CB -0.290 28.393 28.738 -0.092 0.000 0.915 260 Q HN 0.613 nan 8.270 nan 0.000 0.440 261 S N -0.000 115.607 115.700 -0.154 0.000 2.474 261 S HA -0.027 4.439 4.470 -0.007 0.000 0.235 261 S C 0.784 175.291 174.600 -0.156 0.000 0.997 261 S CA -0.004 58.117 58.200 -0.131 0.000 0.949 261 S CB -0.272 62.870 63.200 -0.095 0.000 0.766 261 S HN 0.181 nan 8.310 nan 0.000 0.517 262 L N 2.607 123.695 121.223 -0.224 0.000 2.436 262 L HA 0.281 4.617 4.340 -0.007 0.000 0.265 262 L C 0.859 177.673 176.870 -0.094 0.000 1.168 262 L CA -0.416 54.319 54.840 -0.175 0.000 0.815 262 L CB 0.486 42.422 42.059 -0.205 0.000 1.109 262 L HN 0.245 nan 8.230 nan 0.000 0.462 263 T N -0.130 114.389 114.554 -0.058 0.000 2.779 263 T HA 0.097 4.442 4.350 -0.007 0.000 0.296 263 T C 0.020 174.704 174.700 -0.027 0.000 0.938 263 T CA -0.748 61.331 62.100 -0.035 0.000 1.119 263 T CB 1.059 69.915 68.868 -0.020 0.000 0.891 263 T HN 0.639 nan 8.240 nan 0.000 0.526 264 Q N 3.377 123.162 119.800 -0.024 0.000 2.369 264 Q HA 0.143 4.479 4.340 -0.007 0.000 0.295 264 Q C -0.981 175.020 176.000 0.001 0.000 1.075 264 Q CA 0.465 56.260 55.803 -0.014 0.000 0.941 264 Q CB 0.330 29.060 28.738 -0.012 0.000 1.260 264 Q HN 0.823 nan 8.270 nan 0.000 0.417 265 M N 5.109 124.717 119.600 0.013 0.000 2.271 265 M HA 0.410 4.886 4.480 -0.007 0.000 0.285 265 M C -2.397 173.928 176.300 0.042 0.000 1.059 265 M CA -2.043 53.274 55.300 0.028 0.000 0.940 265 M CB 2.581 35.203 32.600 0.037 0.000 1.636 265 M HN 0.537 nan 8.290 nan 0.000 0.460 266 P HA 0.251 nan 4.420 nan 0.000 0.279 266 P C -1.572 175.776 177.300 0.080 0.000 1.252 266 P CA -0.650 62.483 63.100 0.054 0.000 0.811 266 P CB 0.455 32.182 31.700 0.045 0.000 1.035 267 K N 1.914 122.372 120.400 0.098 0.000 2.355 267 K HA 0.219 4.535 4.320 -0.007 0.000 0.270 267 K C -0.050 176.641 176.600 0.150 0.000 1.003 267 K CA 0.058 56.431 56.287 0.144 0.000 0.957 267 K CB 0.102 32.694 32.500 0.154 0.000 0.939 267 K HN 0.337 nan 8.250 nan 0.000 0.482 268 M N 2.799 122.523 119.600 0.206 0.000 2.291 268 M HA 0.107 4.583 4.480 -0.007 0.000 0.324 268 M C 0.074 176.538 176.300 0.273 0.000 1.148 268 M CA -0.866 54.541 55.300 0.179 0.000 1.104 268 M CB 1.071 33.742 32.600 0.119 0.000 1.483 268 M HN 0.852 nan 8.290 nan 0.000 0.467 269 N N 1.432 120.252 118.700 0.200 0.000 2.419 269 N HA 0.066 4.802 4.740 -0.007 0.000 0.264 269 N C -0.135 175.581 175.510 0.343 0.000 1.031 269 N CA -0.137 53.054 53.050 0.236 0.000 0.951 269 N CB 0.544 39.105 38.487 0.123 0.000 1.101 269 N HN 0.443 nan 8.380 nan 0.000 0.488 270 F N 1.939 121.941 119.950 0.087 0.000 2.269 270 F HA -0.024 4.498 4.527 -0.007 0.000 0.301 270 F C 2.352 178.263 175.800 0.185 0.000 1.082 270 F CA 0.805 58.911 58.000 0.178 0.000 1.360 270 F CB -1.108 38.026 39.000 0.224 0.000 1.041 270 F HN 0.735 nan 8.300 nan 0.000 0.512 271 A N -0.226 122.766 122.820 0.287 0.000 2.070 271 A HA -0.200 4.115 4.320 -0.007 0.000 0.220 271 A C 1.971 179.614 177.584 0.099 0.000 1.159 271 A CA 1.843 53.986 52.037 0.176 0.000 0.656 271 A CB -0.870 18.196 19.000 0.110 0.000 0.800 271 A HN 0.401 nan 8.150 nan 0.000 0.453 272 N N -0.960 117.776 118.700 0.059 0.000 2.415 272 N HA 0.016 4.752 4.740 -0.007 0.000 0.176 272 N C 1.277 176.724 175.510 -0.105 0.000 1.042 272 N CA 0.922 53.965 53.050 -0.012 0.000 0.902 272 N CB 0.198 38.677 38.487 -0.013 0.000 0.986 272 N HN 0.234 nan 8.380 nan 0.000 0.447 273 V N -0.542 119.254 119.914 -0.197 0.000 2.649 273 V HA 0.012 4.128 4.120 -0.007 0.000 0.248 273 V C 0.070 175.730 176.094 -0.724 0.000 1.054 273 V CA 1.154 63.126 62.300 -0.547 0.000 1.073 273 V CB -0.347 30.960 31.823 -0.860 0.000 0.699 273 V HN 0.179 nan 8.190 nan 0.000 0.463 274 F N -0.066 119.839 119.950 -0.075 0.000 2.893 274 F HA 0.491 5.014 4.527 -0.007 0.000 0.340 274 F C 0.475 176.252 175.800 -0.039 0.000 1.300 274 F CA -0.733 57.225 58.000 -0.069 0.000 1.227 274 F CB -0.263 38.693 39.000 -0.074 0.000 1.044 274 F HN -0.076 nan 8.300 nan 0.000 0.512 275 I N 1.234 121.837 120.570 0.055 0.000 2.775 275 I HA 0.119 4.285 4.170 -0.007 0.000 0.290 275 I C 1.461 177.606 176.117 0.047 0.000 1.203 275 I CA 1.133 62.459 61.300 0.044 0.000 1.433 275 I CB 0.113 38.117 38.000 0.007 0.000 1.354 275 I HN 0.688 nan 8.210 nan 0.000 0.579 276 G N 4.080 112.906 108.800 0.045 0.000 2.217 276 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.246 276 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.246 276 G C 0.369 175.295 174.900 0.044 0.000 0.990 276 G CA 0.000 45.122 45.100 0.037 0.000 0.627 276 G HN 0.995 nan 8.290 nan 0.000 0.522 277 A N 0.037 122.892 122.820 0.058 0.000 2.332 277 A HA 0.599 4.915 4.320 -0.007 0.000 0.258 277 A C 0.693 178.290 177.584 0.021 0.000 1.087 277 A CA 0.290 52.351 52.037 0.040 0.000 0.802 277 A CB 0.268 19.287 19.000 0.033 0.000 1.042 277 A HN 0.709 nan 8.150 nan 0.000 0.489 278 N N 1.799 120.510 118.700 0.018 0.000 2.365 278 N HA -0.015 4.721 4.740 -0.007 0.000 0.265 278 N C -1.362 174.137 175.510 -0.018 0.000 1.288 278 N CA -1.222 51.849 53.050 0.035 0.000 0.869 278 N CB 0.803 39.364 38.487 0.122 0.000 1.071 278 N HN 0.306 nan 8.380 nan 0.000 0.480 279 P HA -0.169 nan 4.420 nan 0.000 0.218 279 P C 1.519 178.805 177.300 -0.024 0.000 1.148 279 P CA 0.617 63.716 63.100 -0.001 0.000 0.822 279 P CB 0.412 32.124 31.700 0.020 0.000 0.784 280 L N -0.181 121.047 121.223 0.009 0.000 2.141 280 L HA -0.026 4.310 4.340 -0.007 0.000 0.209 280 L C 2.718 179.432 176.870 -0.262 0.000 1.094 280 L CA 1.512 56.385 54.840 0.055 0.000 0.763 280 L CB -2.054 40.143 42.059 0.231 0.000 0.908 280 L HN -0.053 nan 8.230 nan 0.000 0.437 281 A N -0.927 121.570 122.820 -0.538 0.000 1.877 281 A HA -0.138 4.177 4.320 -0.007 0.000 0.216 281 A C 2.354 179.584 177.584 -0.590 0.000 1.186 281 A CA 1.830 53.254 52.037 -1.022 0.000 0.620 281 A CB -0.790 17.724 19.000 -0.811 0.000 0.822 281 A HN 0.211 nan 8.150 nan 0.000 0.443 282 V N 0.633 120.341 119.914 -0.343 0.000 2.407 282 V HA -0.262 3.854 4.120 -0.007 0.000 0.248 282 V C 2.297 178.293 176.094 -0.163 0.000 1.055 282 V CA 2.434 64.599 62.300 -0.226 0.000 1.049 282 V CB -0.948 30.850 31.823 -0.042 0.000 0.662 282 V HN 0.750 nan 8.190 nan 0.000 0.455 283 D N 0.046 120.364 120.400 -0.136 0.000 2.097 283 D HA -0.206 4.429 4.640 -0.007 0.000 0.195 283 D C 1.967 178.182 176.300 -0.142 0.000 0.989 283 D CA 1.303 55.261 54.000 -0.068 0.000 0.827 283 D CB -0.140 40.709 40.800 0.082 0.000 0.966 283 D HN 0.270 nan 8.370 nan 0.000 0.456 284 L N 0.256 121.260 121.223 -0.365 0.000 2.046 284 L HA -0.033 4.302 4.340 -0.007 0.000 0.208 284 L C 2.107 178.809 176.870 -0.280 0.000 1.077 284 L CA 1.433 55.973 54.840 -0.500 0.000 0.747 284 L CB -0.670 40.895 42.059 -0.822 0.000 0.896 284 L HN 0.228 nan 8.230 nan 0.000 0.432 285 L N -0.596 120.457 121.223 -0.284 0.000 2.042 285 L HA -0.259 4.076 4.340 -0.007 0.000 0.210 285 L C 2.496 179.333 176.870 -0.055 0.000 1.076 285 L CA 1.732 56.473 54.840 -0.165 0.000 0.749 285 L CB -0.594 41.319 42.059 -0.243 0.000 0.893 285 L HN 0.379 nan 8.230 nan 0.000 0.432 286 E N -0.038 120.021 120.200 -0.236 0.000 2.150 286 E HA -0.227 4.119 4.350 -0.007 0.000 0.193 286 E C 2.092 178.539 176.600 -0.255 0.000 0.985 286 E CA 1.029 57.089 56.400 -0.567 0.000 0.814 286 E CB -0.026 29.317 29.700 -0.595 0.000 0.752 286 E HN 0.434 nan 8.360 nan 0.000 0.466 287 K N 0.020 120.339 120.400 -0.135 0.000 2.228 287 K HA 0.039 4.355 4.320 -0.007 0.000 0.202 287 K C 1.969 178.572 176.600 0.005 0.000 1.051 287 K CA 0.820 57.083 56.287 -0.041 0.000 0.960 287 K CB 0.147 32.648 32.500 0.002 0.000 0.743 287 K HN 0.106 nan 8.250 nan 0.000 0.458 288 M N -0.141 119.448 119.600 -0.019 0.000 2.357 288 M HA -0.003 4.473 4.480 -0.007 0.000 0.266 288 M C 0.174 176.492 176.300 0.031 0.000 1.095 288 M CA 0.844 56.152 55.300 0.013 0.000 1.156 288 M CB 0.252 32.830 32.600 -0.036 0.000 1.365 288 M HN -0.032 nan 8.290 nan 0.000 0.447 289 L N 1.037 122.248 121.223 -0.020 0.000 2.998 289 L HA 0.196 4.532 4.340 -0.007 0.000 0.234 289 L C -0.378 176.647 176.870 0.258 0.000 1.350 289 L CA 0.049 54.829 54.840 -0.100 0.000 1.202 289 L CB -0.793 41.201 42.059 -0.107 0.000 1.583 289 L HN -0.103 nan 8.230 nan 0.000 0.456 290 V N 0.558 120.665 119.914 0.320 0.000 2.465 290 V HA 0.079 4.195 4.120 -0.007 0.000 0.279 290 V C 1.354 177.701 176.094 0.423 0.000 1.045 290 V CA -0.466 62.015 62.300 0.301 0.000 0.938 290 V CB 1.923 33.849 31.823 0.171 0.000 0.986 290 V HN 0.380 nan 8.190 nan 0.000 0.467 291 L N 3.261 124.693 121.223 0.348 0.000 2.012 291 L HA -0.058 4.278 4.340 -0.007 0.000 0.210 291 L C 1.312 178.284 176.870 0.170 0.000 1.073 291 L CA 1.823 56.813 54.840 0.250 0.000 0.748 291 L CB -0.283 41.898 42.059 0.204 0.000 0.891 291 L HN 0.774 nan 8.230 nan 0.000 0.431 292 D N -1.044 119.447 120.400 0.152 0.000 2.338 292 D HA 0.001 4.637 4.640 -0.007 0.000 0.255 292 D C 1.440 177.814 176.300 0.124 0.000 1.237 292 D CA 0.758 54.829 54.000 0.118 0.000 0.883 292 D CB 1.378 42.230 40.800 0.087 0.000 1.087 292 D HN 0.414 nan 8.370 nan 0.000 0.485 293 S N 3.096 118.863 115.700 0.113 0.000 2.383 293 S HA -0.219 4.247 4.470 -0.007 0.000 0.229 293 S C 1.179 175.837 174.600 0.097 0.000 1.030 293 S CA 0.964 59.231 58.200 0.112 0.000 1.002 293 S CB 0.013 63.268 63.200 0.092 0.000 0.829 293 S HN 0.465 nan 8.310 nan 0.000 0.467 294 D N 1.567 122.014 120.400 0.079 0.000 2.350 294 D HA 0.035 4.670 4.640 -0.007 0.000 0.216 294 D C 1.494 177.834 176.300 0.066 0.000 0.968 294 D CA 0.864 54.903 54.000 0.064 0.000 0.894 294 D CB -0.064 40.766 40.800 0.050 0.000 0.909 294 D HN 0.621 nan 8.370 nan 0.000 0.520 295 K N -0.056 120.391 120.400 0.079 0.000 2.374 295 K HA 0.173 4.489 4.320 -0.007 0.000 0.202 295 K C 0.531 177.183 176.600 0.088 0.000 1.040 295 K CA -0.292 56.040 56.287 0.075 0.000 1.085 295 K CB 1.263 33.805 32.500 0.069 0.000 0.873 295 K HN -0.075 nan 8.250 nan 0.000 0.539 296 R N 1.500 122.067 120.500 0.111 0.000 2.490 296 R HA 0.212 4.548 4.340 -0.007 0.000 0.280 296 R C 0.235 176.597 176.300 0.104 0.000 1.077 296 R CA -0.279 55.896 56.100 0.126 0.000 1.065 296 R CB 0.722 31.125 30.300 0.172 0.000 1.003 296 R HN 0.095 nan 8.270 nan 0.000 0.470 297 I N 2.241 122.869 120.570 0.096 0.000 2.752 297 I HA -0.077 4.089 4.170 -0.007 0.000 0.287 297 I C 0.710 176.892 176.117 0.108 0.000 1.188 297 I CA 0.430 61.787 61.300 0.096 0.000 1.427 297 I CB 0.760 38.817 38.000 0.095 0.000 1.365 297 I HN 0.736 nan 8.210 nan 0.000 0.585 298 T N 3.821 118.439 114.554 0.108 0.000 2.788 298 T HA 0.422 4.768 4.350 -0.007 0.000 0.280 298 T C 1.057 175.833 174.700 0.127 0.000 0.984 298 T CA -0.170 62.005 62.100 0.125 0.000 0.972 298 T CB 1.480 70.416 68.868 0.114 0.000 1.039 298 T HN 0.710 nan 8.240 nan 0.000 0.530 299 A N 0.581 123.489 122.820 0.147 0.000 1.930 299 A HA 0.265 4.581 4.320 -0.007 0.000 0.217 299 A C 2.627 180.242 177.584 0.052 0.000 1.175 299 A CA 1.538 53.617 52.037 0.070 0.000 0.627 299 A CB -1.523 17.473 19.000 -0.007 0.000 0.815 299 A HN 1.197 nan 8.150 nan 0.000 0.443 300 A N -0.507 122.362 122.820 0.080 0.000 1.902 300 A HA -0.228 4.088 4.320 -0.007 0.000 0.217 300 A C 2.130 179.770 177.584 0.092 0.000 1.181 300 A CA 1.712 53.801 52.037 0.086 0.000 0.623 300 A CB -0.580 18.479 19.000 0.098 0.000 0.818 300 A HN 0.647 nan 8.150 nan 0.000 0.443 301 Q N -0.755 119.103 119.800 0.098 0.000 2.084 301 Q HA -0.086 4.250 4.340 -0.007 0.000 0.202 301 Q C 2.430 178.507 176.000 0.128 0.000 0.978 301 Q CA 1.354 57.219 55.803 0.103 0.000 0.844 301 Q CB -0.385 28.414 28.738 0.102 0.000 0.898 301 Q HN 0.682 nan 8.270 nan 0.000 0.426 302 A N 0.877 123.785 122.820 0.147 0.000 1.972 302 A HA -0.147 4.168 4.320 -0.007 0.000 0.219 302 A C 2.039 179.808 177.584 0.309 0.000 1.169 302 A CA 0.986 53.166 52.037 0.239 0.000 0.635 302 A CB -0.637 18.484 19.000 0.202 0.000 0.810 302 A HN 0.298 nan 8.150 nan 0.000 0.446 303 L N -1.002 120.288 121.223 0.111 0.000 2.191 303 L HA -0.189 4.146 4.340 -0.007 0.000 0.212 303 L C 2.803 179.560 176.870 -0.189 0.000 1.103 303 L CA 0.964 55.818 54.840 0.024 0.000 0.769 303 L CB -0.337 41.731 42.059 0.015 0.000 0.908 303 L HN 0.455 nan 8.230 nan 0.000 0.438 304 A N -2.157 120.545 122.820 -0.196 0.000 2.208 304 A HA -0.086 4.230 4.320 -0.007 0.000 0.209 304 A C 1.048 178.626 177.584 -0.010 0.000 1.161 304 A CA -0.014 51.844 52.037 -0.298 0.000 0.782 304 A CB -0.597 18.380 19.000 -0.039 0.000 0.816 304 A HN 0.335 nan 8.150 nan 0.000 0.477 305 H N 0.150 119.269 119.070 0.081 0.000 2.897 305 H HA 0.275 4.827 4.556 -0.007 0.000 0.347 305 H C 1.405 176.779 175.328 0.077 0.000 1.068 305 H CA 0.461 56.566 56.048 0.094 0.000 1.426 305 H CB 1.082 30.914 29.762 0.117 0.000 1.410 305 H HN 0.143 nan 8.280 nan 0.000 0.597 306 A N 5.132 127.788 122.820 -0.274 0.000 2.076 306 A HA -0.247 4.068 4.320 -0.007 0.000 0.220 306 A C 1.984 179.650 177.584 0.136 0.000 1.160 306 A CA 1.263 53.268 52.037 -0.053 0.000 0.653 306 A CB -0.890 18.021 19.000 -0.148 0.000 0.801 306 A HN 0.850 nan 8.150 nan 0.000 0.455 307 Y N -0.268 120.162 120.300 0.217 0.000 2.256 307 Y HA -0.177 4.369 4.550 -0.007 0.000 0.288 307 Y C 0.995 176.743 175.900 -0.253 0.000 1.155 307 Y CA 1.372 59.376 58.100 -0.160 0.000 1.203 307 Y CB -0.338 37.797 38.460 -0.542 0.000 0.980 307 Y HN 0.314 nan 8.280 nan 0.000 0.530 308 F N -0.631 119.424 119.950 0.175 0.000 2.645 308 F HA 0.363 4.886 4.527 -0.007 0.000 0.300 308 F C 2.049 177.864 175.800 0.026 0.000 1.115 308 F CA 0.093 58.152 58.000 0.099 0.000 1.355 308 F CB -1.109 38.067 39.000 0.295 0.000 1.026 308 F HN 0.078 nan 8.300 nan 0.000 0.536 309 A N 0.182 123.059 122.820 0.095 0.000 1.940 309 A HA -0.348 3.968 4.320 -0.007 0.000 0.221 309 A C 2.174 179.713 177.584 -0.075 0.000 1.190 309 A CA 2.146 54.205 52.037 0.036 0.000 0.647 309 A CB -0.694 18.302 19.000 -0.007 0.000 0.821 309 A HN 0.406 nan 8.150 nan 0.000 0.457 310 Q N -2.496 117.144 119.800 -0.267 0.000 2.291 310 Q HA -0.107 4.229 4.340 -0.007 0.000 0.205 310 Q C 1.145 176.755 176.000 -0.651 0.000 0.970 310 Q CA 1.560 57.046 55.803 -0.528 0.000 0.876 310 Q CB -0.133 28.105 28.738 -0.835 0.000 0.935 310 Q HN 0.893 nan 8.270 nan 0.000 0.455 311 Y N -2.481 117.733 120.300 -0.142 0.000 2.444 311 Y HA 0.163 4.708 4.550 -0.007 0.000 0.252 311 Y C 0.456 176.158 175.900 -0.331 0.000 1.091 311 Y CA -0.525 57.345 58.100 -0.384 0.000 1.276 311 Y CB 0.067 38.025 38.460 -0.837 0.000 1.170 311 Y HN 0.078 nan 8.280 nan 0.000 0.517 312 H N 1.797 120.849 119.070 -0.030 0.000 2.964 312 H HA 0.080 4.631 4.556 -0.007 0.000 0.328 312 H C -0.816 174.589 175.328 0.128 0.000 1.030 312 H CA 0.628 56.772 56.048 0.161 0.000 1.445 312 H CB 0.578 30.470 29.762 0.216 0.000 1.449 312 H HN 0.110 nan 8.280 nan 0.000 0.581 313 D N 7.394 127.732 120.400 -0.102 0.000 2.323 313 D HA 0.119 4.755 4.640 -0.007 0.000 0.242 313 D C -2.086 174.101 176.300 -0.189 0.000 1.347 313 D CA -1.833 52.062 54.000 -0.176 0.000 0.988 313 D CB 1.470 42.268 40.800 -0.003 0.000 1.314 313 D HN 0.338 nan 8.370 nan 0.000 0.564 314 P HA -0.007 nan 4.420 nan 0.000 0.236 314 P C 0.276 177.571 177.300 -0.007 0.000 1.172 314 P CA 0.601 63.632 63.100 -0.115 0.000 0.759 314 P CB 0.532 32.178 31.700 -0.091 0.000 0.843 315 D N -0.844 119.546 120.400 -0.017 0.000 2.349 315 D HA 0.013 4.649 4.640 -0.007 0.000 0.214 315 D C 0.251 176.573 176.300 0.036 0.000 1.063 315 D CA 0.611 54.621 54.000 0.016 0.000 0.847 315 D CB 0.110 40.913 40.800 0.005 0.000 0.933 315 D HN 0.157 nan 8.370 nan 0.000 0.513 316 D N 0.506 120.937 120.400 0.053 0.000 2.992 316 D HA 0.078 4.714 4.640 -0.007 0.000 0.372 316 D C -0.774 175.594 176.300 0.113 0.000 1.374 316 D CA -0.116 53.927 54.000 0.072 0.000 0.769 316 D CB 0.040 40.880 40.800 0.067 0.000 1.215 316 D HN -0.142 nan 8.370 nan 0.000 0.473 317 E N 1.584 121.860 120.200 0.127 0.000 3.666 317 E HA 0.220 4.565 4.350 -0.007 0.000 0.230 317 E C -2.436 174.271 176.600 0.178 0.000 1.235 317 E CA -1.539 54.959 56.400 0.163 0.000 1.096 317 E CB 1.411 31.217 29.700 0.177 0.000 1.287 317 E HN 0.251 nan 8.360 nan 0.000 0.406 318 P HA 0.001 nan 4.420 nan 0.000 0.270 318 P C 0.143 177.637 177.300 0.323 0.000 1.223 318 P CA -0.210 63.025 63.100 0.225 0.000 0.785 318 P CB 1.014 32.829 31.700 0.191 0.000 0.923 319 V N -1.502 118.555 119.914 0.239 0.000 3.096 319 V HA 0.854 4.970 4.120 -0.007 0.000 0.319 319 V C 0.126 176.286 176.094 0.110 0.000 1.082 319 V CA -1.164 61.229 62.300 0.155 0.000 1.022 319 V CB 0.747 32.617 31.823 0.078 0.000 1.103 319 V HN 0.751 nan 8.190 nan 0.000 0.455 320 A N 0.713 123.392 122.820 -0.234 0.000 2.264 320 A HA 0.629 4.944 4.320 -0.007 0.000 0.304 320 A C -0.156 177.409 177.584 -0.033 0.000 1.100 320 A CA -0.654 51.178 52.037 -0.342 0.000 0.839 320 A CB 0.144 18.621 19.000 -0.872 0.000 1.121 320 A HN 0.954 nan 8.150 nan 0.000 0.496 321 D N 1.053 121.478 120.400 0.042 0.000 2.360 321 D HA 0.334 4.969 4.640 -0.007 0.000 0.242 321 D C -2.249 174.194 176.300 0.238 0.000 1.184 321 D CA -0.740 53.336 54.000 0.126 0.000 0.930 321 D CB -0.079 40.794 40.800 0.122 0.000 1.161 321 D HN 0.274 nan 8.370 nan 0.000 0.447 322 P HA 0.019 nan 4.420 nan 0.000 0.271 322 P C -0.887 176.529 177.300 0.193 0.000 1.216 322 P CA -0.116 63.078 63.100 0.158 0.000 0.776 322 P CB 0.158 31.917 31.700 0.098 0.000 0.881 323 Y N 2.249 122.477 120.300 -0.120 0.000 2.369 323 Y HA 0.281 4.826 4.550 -0.007 0.000 0.337 323 Y C -0.189 175.645 175.900 -0.110 0.000 0.961 323 Y CA -1.202 56.684 58.100 -0.357 0.000 1.186 323 Y CB 0.585 38.669 38.460 -0.628 0.000 1.139 323 Y HN 0.234 nan 8.280 nan 0.000 0.494 324 D N 4.970 125.163 120.400 -0.345 0.000 2.359 324 D HA 0.062 4.697 4.640 -0.007 0.000 0.250 324 D C -0.046 176.027 176.300 -0.378 0.000 1.264 324 D CA 0.486 54.330 54.000 -0.259 0.000 0.911 324 D CB 0.768 41.520 40.800 -0.080 0.000 1.056 324 D HN 0.775 nan 8.370 nan 0.000 0.499 325 Q N 1.717 121.330 119.800 -0.312 0.000 2.212 325 Q HA 0.029 4.364 4.340 -0.007 0.000 0.213 325 Q C 1.562 177.396 176.000 -0.277 0.000 0.874 325 Q CA -0.161 55.443 55.803 -0.332 0.000 0.965 325 Q CB 0.375 28.956 28.738 -0.261 0.000 1.074 325 Q HN 0.557 nan 8.270 nan 0.000 0.473 326 S N 0.277 115.928 115.700 -0.081 0.000 2.419 326 S HA -0.210 4.255 4.470 -0.007 0.000 0.233 326 S C 1.718 176.336 174.600 0.030 0.000 1.016 326 S CA 0.933 59.117 58.200 -0.026 0.000 0.974 326 S CB -0.690 62.524 63.200 0.023 0.000 0.786 326 S HN 0.625 nan 8.310 nan 0.000 0.492 327 F N 2.329 122.340 119.950 0.103 0.000 2.250 327 F HA 0.076 4.599 4.527 -0.007 0.000 0.301 327 F C 2.048 178.019 175.800 0.285 0.000 1.077 327 F CA 1.093 59.245 58.000 0.253 0.000 1.348 327 F CB -0.713 38.568 39.000 0.467 0.000 1.040 327 F HN 0.044 nan 8.300 nan 0.000 0.509 328 E N 0.950 120.770 120.200 -0.634 0.000 2.160 328 E HA -0.138 4.208 4.350 -0.007 0.000 0.195 328 E C 2.003 178.553 176.600 -0.083 0.000 0.991 328 E CA 1.421 57.555 56.400 -0.444 0.000 0.810 328 E CB -0.474 28.919 29.700 -0.512 0.000 0.742 328 E HN 0.527 nan 8.360 nan 0.000 0.466 329 S N 0.308 115.984 115.700 -0.040 0.000 2.605 329 S HA 0.127 4.592 4.470 -0.007 0.000 0.217 329 S C 0.678 175.324 174.600 0.076 0.000 0.958 329 S CA -0.160 58.048 58.200 0.013 0.000 0.919 329 S CB 0.397 63.587 63.200 -0.016 0.000 0.780 329 S HN 0.093 nan 8.310 nan 0.000 0.507 330 R N 2.148 122.747 120.500 0.165 0.000 2.441 330 R HA 0.294 4.630 4.340 -0.007 0.000 0.284 330 R C -0.802 175.616 176.300 0.196 0.000 1.070 330 R CA -0.236 55.949 56.100 0.143 0.000 1.047 330 R CB 0.401 30.762 30.300 0.102 0.000 1.016 330 R HN 0.023 nan 8.270 nan 0.000 0.477 331 D N 4.070 124.513 120.400 0.072 0.000 2.446 331 D HA 0.291 4.927 4.640 -0.007 0.000 0.251 331 D C -1.005 175.283 176.300 -0.021 0.000 1.137 331 D CA -0.320 53.735 54.000 0.091 0.000 0.890 331 D CB 0.330 41.164 40.800 0.057 0.000 1.071 331 D HN 0.300 nan 8.370 nan 0.000 0.528 332 L N 1.682 122.864 121.223 -0.067 0.000 2.283 332 L HA 0.569 4.904 4.340 -0.007 0.000 0.259 332 L C 0.254 177.033 176.870 -0.152 0.000 1.027 332 L CA -1.344 53.306 54.840 -0.316 0.000 0.828 332 L CB 1.430 42.932 42.059 -0.930 0.000 1.380 332 L HN 0.132 nan 8.230 nan 0.000 0.425 333 L N 0.933 122.055 121.223 -0.168 0.000 2.466 333 L HA 0.168 4.504 4.340 -0.007 0.000 0.257 333 L C 1.311 178.203 176.870 0.037 0.000 1.189 333 L CA -0.634 54.184 54.840 -0.037 0.000 0.813 333 L CB 0.431 42.452 42.059 -0.063 0.000 1.118 333 L HN 0.512 nan 8.230 nan 0.000 0.471 334 I N 0.424 121.067 120.570 0.122 0.000 2.127 334 I HA -0.261 3.905 4.170 -0.007 0.000 0.241 334 I C 1.916 178.082 176.117 0.082 0.000 1.075 334 I CA 1.546 62.959 61.300 0.188 0.000 1.334 334 I CB -0.941 37.144 38.000 0.141 0.000 1.040 334 I HN 0.683 nan 8.210 nan 0.000 0.405 335 D N 0.548 120.940 120.400 -0.014 0.000 2.263 335 D HA -0.166 4.469 4.640 -0.007 0.000 0.208 335 D C 2.002 178.236 176.300 -0.109 0.000 0.971 335 D CA 0.880 54.828 54.000 -0.085 0.000 0.867 335 D CB 0.010 40.762 40.800 -0.080 0.000 0.929 335 D HN 0.543 nan 8.370 nan 0.000 0.492 336 E N -0.468 119.649 120.200 -0.138 0.000 2.122 336 E HA -0.075 4.270 4.350 -0.007 0.000 0.190 336 E C 1.924 178.376 176.600 -0.247 0.000 0.977 336 E CA 0.318 56.575 56.400 -0.239 0.000 0.820 336 E CB -0.031 29.452 29.700 -0.362 0.000 0.770 336 E HN 0.381 nan 8.360 nan 0.000 0.462 337 W N 1.813 123.053 121.300 -0.100 0.000 2.388 337 W HA -0.088 4.567 4.660 -0.007 0.000 0.294 337 W C 2.460 178.950 176.519 -0.047 0.000 1.212 337 W CA 0.527 57.816 57.345 -0.094 0.000 1.271 337 W CB 0.210 29.686 29.460 0.028 0.000 1.126 337 W HN -0.021 nan 8.180 nan 0.000 0.535 338 K N 0.060 120.479 120.400 0.031 0.000 2.057 338 K HA -0.180 4.135 4.320 -0.007 0.000 0.206 338 K C 2.247 178.820 176.600 -0.045 0.000 1.050 338 K CA 1.695 57.747 56.287 -0.392 0.000 0.935 338 K CB -0.498 31.464 32.500 -0.896 0.000 0.715 338 K HN -0.052 nan 8.250 nan 0.000 0.439 339 S N 0.478 116.153 115.700 -0.043 0.000 2.368 339 S HA -0.093 4.372 4.470 -0.007 0.000 0.225 339 S C 1.910 176.561 174.600 0.084 0.000 1.030 339 S CA 0.786 58.993 58.200 0.013 0.000 0.999 339 S CB -0.209 62.962 63.200 -0.047 0.000 0.844 339 S HN 0.274 nan 8.310 nan 0.000 0.459 340 L N 1.631 122.881 121.223 0.044 0.000 2.042 340 L HA -0.060 4.276 4.340 -0.007 0.000 0.210 340 L C 2.639 179.699 176.870 0.316 0.000 1.076 340 L CA 1.966 56.855 54.840 0.082 0.000 0.749 340 L CB -1.937 39.991 42.059 -0.219 0.000 0.893 340 L HN 0.332 nan 8.230 nan 0.000 0.432 341 T N -1.803 113.001 114.554 0.416 0.000 2.708 341 T HA -0.252 4.094 4.350 -0.007 0.000 0.266 341 T C 1.757 176.627 174.700 0.283 0.000 1.037 341 T CA 1.513 63.911 62.100 0.498 0.000 1.146 341 T CB -0.425 68.858 68.868 0.691 0.000 0.865 341 T HN 0.265 nan 8.240 nan 0.000 0.435 342 Y N 2.360 122.654 120.300 -0.011 0.000 2.128 342 Y HA -0.192 4.354 4.550 -0.007 0.000 0.284 342 Y C 2.084 177.877 175.900 -0.179 0.000 1.154 342 Y CA 1.424 59.274 58.100 -0.416 0.000 1.149 342 Y CB -0.533 37.596 38.460 -0.553 0.000 0.976 342 Y HN 0.160 nan 8.280 nan 0.000 0.505 343 D N -0.058 120.327 120.400 -0.024 0.000 2.123 343 D HA -0.172 4.464 4.640 -0.007 0.000 0.196 343 D C 2.008 178.281 176.300 -0.045 0.000 0.992 343 D CA 1.570 55.539 54.000 -0.051 0.000 0.833 343 D CB -0.189 40.639 40.800 0.047 0.000 0.954 343 D HN 0.477 nan 8.370 nan 0.000 0.455 344 E N 0.278 120.500 120.200 0.036 0.000 2.150 344 E HA -0.067 4.279 4.350 -0.007 0.000 0.193 344 E C 2.381 178.999 176.600 0.030 0.000 0.985 344 E CA 0.194 56.627 56.400 0.054 0.000 0.814 344 E CB 0.005 29.747 29.700 0.070 0.000 0.752 344 E HN 0.188 nan 8.360 nan 0.000 0.466 345 V N 1.482 121.368 119.914 -0.047 0.000 2.307 345 V HA -0.214 3.902 4.120 -0.007 0.000 0.245 345 V C 2.383 178.447 176.094 -0.051 0.000 1.045 345 V CA 1.312 63.578 62.300 -0.056 0.000 1.024 345 V CB -0.378 31.364 31.823 -0.134 0.000 0.651 345 V HN 0.172 nan 8.190 nan 0.000 0.449 346 I N 1.089 121.533 120.570 -0.211 0.000 2.361 346 I HA -0.188 3.978 4.170 -0.007 0.000 0.251 346 I C 2.368 178.468 176.117 -0.028 0.000 1.133 346 I CA 1.767 62.966 61.300 -0.168 0.000 1.413 346 I CB -0.318 37.500 38.000 -0.304 0.000 1.073 346 I HN 0.440 nan 8.210 nan 0.000 0.424 347 S N 0.233 115.935 115.700 0.002 0.000 2.603 347 S HA -0.028 4.437 4.470 -0.007 0.000 0.220 347 S C 0.730 175.376 174.600 0.077 0.000 0.967 347 S CA -0.407 57.812 58.200 0.032 0.000 0.920 347 S CB -0.713 62.504 63.200 0.028 0.000 0.773 347 S HN 0.279 nan 8.310 nan 0.000 0.529 348 F N 3.269 123.210 119.950 -0.014 0.000 2.602 348 F HA 0.354 4.875 4.527 -0.009 0.000 0.385 348 F C -0.353 175.454 175.800 0.013 0.000 1.063 348 F CA -0.495 57.509 58.000 0.007 0.000 1.233 348 F CB 0.463 39.476 39.000 0.022 0.000 1.067 348 F HN -0.089 nan 8.300 nan 0.000 0.564 349 V N 8.850 128.327 119.914 -0.728 0.000 2.357 349 V HA 0.315 4.431 4.120 -0.007 0.000 0.284 349 V C -1.911 173.569 176.094 -1.024 0.000 1.018 349 V CA -1.760 60.160 62.300 -0.634 0.000 0.841 349 V CB 1.129 32.768 31.823 -0.307 0.000 0.991 349 V HN 0.682 nan 8.190 nan 0.000 0.437 350 P HA 0.238 nan 4.420 nan 0.000 0.270 350 P C -2.499 174.660 177.300 -0.235 0.000 1.223 350 P CA -0.806 62.019 63.100 -0.458 0.000 0.785 350 P CB -0.134 31.514 31.700 -0.087 0.000 0.923 351 P HA 0.335 nan 4.420 nan 0.000 0.279 351 P C -2.386 174.887 177.300 -0.046 0.000 1.252 351 P CA -1.472 61.593 63.100 -0.057 0.000 0.811 351 P CB -0.724 30.972 31.700 -0.007 0.000 1.035 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.075 63.100 -0.041 0.000 0.800 352 P CB 0.000 31.677 31.700 -0.038 0.000 0.726