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 3ds6_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 HTDXXXXXXV 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 0.000 176.618 176.600 0.031 0.000 1.382 4 E CA 0.000 56.410 56.400 0.017 0.000 0.976 4 E CB 0.000 29.705 29.700 0.009 0.000 0.812 5 R N 2.869 123.402 120.500 0.054 0.000 2.316 5 R HA 0.252 4.592 4.340 -0.000 0.000 0.314 5 R C -1.792 174.562 176.300 0.090 0.000 1.069 5 R CA -0.985 55.173 56.100 0.097 0.000 0.959 5 R CB 0.285 30.659 30.300 0.122 0.000 0.987 5 R HN 0.280 nan 8.270 nan 0.000 0.446 6 P HA -0.013 nan 4.420 nan 0.000 0.271 6 P C -0.720 176.611 177.300 0.051 0.000 1.244 6 P CA -0.269 62.806 63.100 -0.041 0.000 0.793 6 P CB 0.767 32.331 31.700 -0.226 0.000 0.984 7 T N 0.860 115.404 114.554 -0.017 0.000 2.738 7 T HA 0.420 4.770 4.350 -0.000 0.000 0.298 7 T C -0.447 174.303 174.700 0.083 0.000 0.962 7 T CA -0.523 61.631 62.100 0.091 0.000 0.972 7 T CB -0.942 67.949 68.868 0.038 0.000 0.928 7 T HN 0.103 nan 8.240 nan 0.000 0.474 8 F N 4.912 124.902 119.950 0.066 0.000 2.370 8 F HA 0.562 5.089 4.527 -0.000 0.000 0.319 8 F C 0.216 176.158 175.800 0.238 0.000 1.129 8 F CA -0.605 57.471 58.000 0.127 0.000 1.109 8 F CB 0.710 39.750 39.000 0.066 0.000 1.262 8 F HN 0.619 nan 8.300 nan 0.000 0.534 9 Y N -1.163 119.267 120.300 0.217 0.000 2.638 9 Y HA 0.871 5.421 4.550 -0.000 0.000 0.339 9 Y C -1.227 174.786 175.900 0.188 0.000 1.084 9 Y CA -2.285 55.910 58.100 0.158 0.000 1.068 9 Y CB 1.049 39.568 38.460 0.098 0.000 1.294 9 Y HN 0.488 nan 8.280 nan 0.000 0.480 10 R N 0.991 121.579 120.500 0.147 0.000 2.803 10 R HA 0.677 5.017 4.340 -0.000 0.000 0.276 10 R C -1.435 174.899 176.300 0.056 0.000 0.978 10 R CA -0.832 55.304 56.100 0.060 0.000 0.939 10 R CB 2.234 32.600 30.300 0.110 0.000 1.179 10 R HN 0.894 nan 8.270 nan 0.000 0.472 11 Q N -0.382 119.451 119.800 0.056 0.000 2.647 11 Q HA 0.271 4.611 4.340 -0.000 0.000 0.283 11 Q C -1.557 174.481 176.000 0.063 0.000 0.943 11 Q CA -1.002 54.832 55.803 0.052 0.000 0.813 11 Q CB 1.623 30.372 28.738 0.018 0.000 1.477 11 Q HN 0.454 nan 8.270 nan 0.000 0.393 12 E N 2.009 122.225 120.200 0.027 0.000 2.081 12 E HA 0.448 4.798 4.350 -0.000 0.000 0.281 12 E C -1.378 175.163 176.600 -0.098 0.000 0.986 12 E CA -0.409 56.003 56.400 0.019 0.000 0.796 12 E CB 0.789 30.509 29.700 0.032 0.000 1.085 12 E HN 0.508 nan 8.360 nan 0.000 0.398 13 L N 3.721 124.795 121.223 -0.248 0.000 2.386 13 L HA 0.358 4.698 4.340 -0.000 0.000 0.271 13 L C 0.401 177.094 176.870 -0.297 0.000 0.993 13 L CA -0.679 53.879 54.840 -0.470 0.000 0.819 13 L CB 1.545 42.953 42.059 -1.085 0.000 1.294 13 L HN 0.662 nan 8.230 nan 0.000 0.414 14 N N 2.299 120.902 118.700 -0.162 0.000 2.721 14 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 14 N C -0.373 175.174 175.510 0.061 0.000 1.072 14 N CA 0.719 53.760 53.050 -0.016 0.000 0.710 14 N CB -0.716 37.810 38.487 0.065 0.000 0.993 14 N HN 0.683 nan 8.380 nan 0.000 0.547 15 K N -2.722 117.699 120.400 0.036 0.000 3.209 15 K HA -0.229 4.091 4.320 -0.000 0.000 0.289 15 K C -0.245 176.413 176.600 0.096 0.000 1.191 15 K CA 1.557 57.877 56.287 0.055 0.000 0.851 15 K CB -1.898 30.623 32.500 0.035 0.000 1.242 15 K HN 0.685 nan 8.250 nan 0.000 0.480 16 T N -2.655 112.007 114.554 0.179 0.000 2.841 16 T HA 0.519 4.869 4.350 -0.000 0.000 0.296 16 T C -0.132 174.760 174.700 0.320 0.000 1.166 16 T CA -1.080 61.144 62.100 0.207 0.000 1.007 16 T CB 2.072 71.046 68.868 0.177 0.000 1.253 16 T HN 0.250 nan 8.240 nan 0.000 0.511 17 I N 1.544 122.252 120.570 0.230 0.000 2.581 17 I HA 0.317 4.487 4.170 -0.000 0.000 0.285 17 I C -1.313 175.029 176.117 0.375 0.000 1.129 17 I CA -0.372 61.073 61.300 0.243 0.000 1.397 17 I CB 0.025 38.110 38.000 0.142 0.000 1.399 17 I HN 0.627 nan 8.210 nan 0.000 0.537 18 W N 7.111 128.468 121.300 0.095 0.000 2.376 18 W HA 0.438 5.097 4.660 -0.000 0.000 0.312 18 W C -0.232 176.340 176.519 0.088 0.000 1.060 18 W CA -0.552 56.899 57.345 0.177 0.000 1.221 18 W CB 1.030 30.575 29.460 0.141 0.000 1.281 18 W HN 0.458 nan 8.180 nan 0.000 0.456 19 E N 3.278 123.634 120.200 0.260 0.000 2.207 19 E HA 0.438 4.788 4.350 -0.000 0.000 0.250 19 E C -0.914 175.823 176.600 0.229 0.000 0.890 19 E CA -0.410 56.094 56.400 0.172 0.000 0.749 19 E CB 0.974 30.741 29.700 0.112 0.000 1.193 19 E HN 0.330 nan 8.360 nan 0.000 0.423 20 V N 1.163 121.206 119.914 0.215 0.000 3.074 20 V HA 0.748 4.868 4.120 -0.000 0.000 0.314 20 V C -2.700 173.183 176.094 -0.351 0.000 1.117 20 V CA -2.708 59.610 62.300 0.029 0.000 1.014 20 V CB 1.756 33.649 31.823 0.117 0.000 1.057 20 V HN 0.419 nan 8.190 nan 0.000 0.438 21 P HA 0.161 nan 4.420 nan 0.000 0.275 21 P C 0.424 177.522 177.300 -0.335 0.000 1.227 21 P CA 0.094 62.601 63.100 -0.989 0.000 0.781 21 P CB 1.055 32.096 31.700 -1.099 0.000 0.906 22 E N 3.157 123.225 120.200 -0.220 0.000 2.393 22 E HA -0.231 4.118 4.350 -0.000 0.000 0.201 22 E C 1.710 178.174 176.600 -0.227 0.000 1.025 22 E CA 0.829 57.131 56.400 -0.162 0.000 0.856 22 E CB 0.042 29.617 29.700 -0.209 0.000 0.771 22 E HN 0.378 nan 8.360 nan 0.000 0.526 23 R N -0.450 119.808 120.500 -0.404 0.000 2.120 23 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 23 R C 0.154 176.184 176.300 -0.449 0.000 1.123 23 R CA 0.863 56.665 56.100 -0.498 0.000 0.975 23 R CB -0.669 29.189 30.300 -0.738 0.000 0.866 23 R HN 0.081 nan 8.270 nan 0.000 0.446 24 Y N 2.681 122.947 120.300 -0.058 0.000 2.486 24 Y HA 0.251 4.801 4.550 -0.000 0.000 0.348 24 Y C 0.353 176.352 175.900 0.164 0.000 1.000 24 Y CA -0.492 57.632 58.100 0.039 0.000 1.253 24 Y CB 0.545 39.036 38.460 0.051 0.000 1.140 24 Y HN 0.042 nan 8.280 nan 0.000 0.526 25 Q N 1.913 121.890 119.800 0.294 0.000 2.351 25 Q HA 0.339 4.679 4.340 -0.000 0.000 0.273 25 Q C -0.188 175.972 176.000 0.267 0.000 1.077 25 Q CA -0.946 55.020 55.803 0.272 0.000 0.843 25 Q CB 1.909 30.757 28.738 0.184 0.000 1.367 25 Q HN 0.700 nan 8.270 nan 0.000 0.449 26 N N 0.445 119.270 118.700 0.209 0.000 2.756 26 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 26 N C -0.876 174.708 175.510 0.125 0.000 1.062 26 N CA 0.307 53.443 53.050 0.143 0.000 0.696 26 N CB -1.256 37.300 38.487 0.114 0.000 0.946 26 N HN 0.404 nan 8.380 nan 0.000 0.548 27 L N 0.458 121.757 121.223 0.126 0.000 2.485 27 L HA 0.179 4.519 4.340 -0.000 0.000 0.275 27 L C 0.952 177.800 176.870 -0.037 0.000 1.207 27 L CA 1.114 55.980 54.840 0.044 0.000 0.855 27 L CB 0.886 42.941 42.059 -0.005 0.000 1.114 27 L HN 0.274 nan 8.230 nan 0.000 0.485 28 S N 3.754 119.417 115.700 -0.062 0.000 2.626 28 S HA 0.529 4.999 4.470 -0.000 0.000 0.275 28 S C -2.728 171.820 174.600 -0.088 0.000 1.175 28 S CA -1.148 57.006 58.200 -0.076 0.000 0.982 28 S CB 1.315 64.500 63.200 -0.024 0.000 1.093 28 S HN 0.256 nan 8.310 nan 0.000 0.472 29 P HA -0.000 nan 4.420 nan 0.000 0.265 29 P C 1.081 178.361 177.300 -0.033 0.000 1.187 29 P CA -0.257 62.788 63.100 -0.091 0.000 0.766 29 P CB 0.472 32.112 31.700 -0.100 0.000 0.820 30 V N 0.316 120.228 119.914 -0.004 0.000 2.871 30 V HA 0.148 4.268 4.120 -0.000 0.000 0.256 30 V C 1.576 177.687 176.094 0.027 0.000 1.082 30 V CA 1.283 63.593 62.300 0.016 0.000 1.105 30 V CB -1.487 30.355 31.823 0.031 0.000 0.713 30 V HN 0.821 nan 8.190 nan 0.000 0.473 31 G N -0.443 108.373 108.800 0.026 0.000 2.195 31 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.246 31 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.246 31 G C 0.970 175.896 174.900 0.044 0.000 0.984 31 G CA 1.001 46.116 45.100 0.026 0.000 0.633 31 G HN 0.702 nan 8.290 nan 0.000 0.525 32 S N -0.726 115.023 115.700 0.082 0.000 2.324 32 S HA 0.389 4.858 4.470 -0.000 0.000 0.210 32 S C 2.416 177.047 174.600 0.051 0.000 1.027 32 S CA 2.473 60.736 58.200 0.106 0.000 0.945 32 S CB -0.455 62.912 63.200 0.278 0.000 0.908 32 S HN 2.303 nan 8.310 nan 0.000 0.496 33 G N 0.371 109.218 108.800 0.079 0.000 2.320 33 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 33 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 33 G C 1.175 176.045 174.900 -0.051 0.000 1.033 33 G CA 0.532 45.645 45.100 0.021 0.000 0.620 33 G HN 1.106 nan 8.290 nan 0.000 0.517 34 A N -0.559 122.159 122.820 -0.171 0.000 2.172 34 A HA 0.394 4.714 4.320 -0.000 0.000 0.216 34 A C 1.693 178.977 177.584 -0.500 0.000 1.154 34 A CA 1.928 53.736 52.037 -0.382 0.000 0.701 34 A CB -0.408 18.255 19.000 -0.563 0.000 0.789 34 A HN 0.846 nan 8.150 nan 0.000 0.465 35 Y N -1.106 119.178 120.300 -0.027 0.000 2.467 35 Y HA 0.433 4.982 4.550 -0.000 0.000 0.250 35 Y C 1.501 177.376 175.900 -0.043 0.000 1.155 35 Y CA 0.079 58.158 58.100 -0.036 0.000 1.249 35 Y CB 0.143 38.586 38.460 -0.029 0.000 1.146 35 Y HN 0.469 nan 8.280 nan 0.000 0.524 36 G N -0.067 108.771 108.800 0.062 0.000 2.384 36 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.204 36 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.204 36 G C -0.902 174.034 174.900 0.060 0.000 1.237 36 G CA -0.505 44.610 45.100 0.024 0.000 1.060 36 G HN 0.100 nan 8.290 nan 0.000 0.514 37 S N -0.439 115.293 115.700 0.054 0.000 2.411 37 S HA 0.628 5.098 4.470 -0.000 0.000 0.294 37 S C -0.244 174.488 174.600 0.221 0.000 1.115 37 S CA -0.040 58.250 58.200 0.149 0.000 1.071 37 S CB 0.391 63.707 63.200 0.193 0.000 0.967 37 S HN 1.474 nan 8.310 nan 0.000 0.488 38 V N 5.255 125.294 119.914 0.208 0.000 2.733 38 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 38 V C -0.462 175.708 176.094 0.126 0.000 1.084 38 V CA -0.870 61.551 62.300 0.202 0.000 0.905 38 V CB 1.632 33.520 31.823 0.108 0.000 1.010 38 V HN 0.964 nan 8.190 nan 0.000 0.424 39 C N 2.931 122.317 119.300 0.143 0.000 2.529 39 C HA 0.902 5.361 4.460 -0.000 0.000 0.329 39 C C 0.711 175.730 174.990 0.048 0.000 1.194 39 C CA -0.791 58.234 59.018 0.011 0.000 1.779 39 C CB 1.477 29.137 27.740 -0.132 0.000 2.322 39 C HN 1.024 nan 8.230 nan 0.000 0.500 40 A N 1.551 124.387 122.820 0.026 0.000 2.331 40 A HA 0.847 5.166 4.320 -0.000 0.000 0.283 40 A C -0.034 177.601 177.584 0.085 0.000 1.142 40 A CA 0.092 52.160 52.037 0.051 0.000 0.812 40 A CB 0.385 19.409 19.000 0.039 0.000 1.074 40 A HN 1.512 nan 8.150 nan 0.000 0.497 41 A N 1.107 124.003 122.820 0.127 0.000 2.583 41 A HA 0.753 5.073 4.320 -0.000 0.000 0.289 41 A C -1.489 176.257 177.584 0.271 0.000 1.151 41 A CA -0.452 51.701 52.037 0.194 0.000 0.695 41 A CB 0.891 20.013 19.000 0.204 0.000 1.290 41 A HN 1.390 nan 8.150 nan 0.000 0.419 42 F N 1.184 121.219 119.950 0.142 0.000 2.426 42 F HA 0.560 5.087 4.527 -0.000 0.000 0.348 42 F C -0.544 175.348 175.800 0.154 0.000 1.124 42 F CA -0.924 57.148 58.000 0.119 0.000 1.008 42 F CB 1.440 40.484 39.000 0.072 0.000 1.139 42 F HN 0.550 nan 8.300 nan 0.000 0.452 43 D N 3.426 123.540 120.400 -0.477 0.000 2.359 43 D HA 0.134 4.774 4.640 -0.000 0.000 0.230 43 D C 0.973 176.833 176.300 -0.734 0.000 1.118 43 D CA -0.046 53.727 54.000 -0.378 0.000 0.844 43 D CB 1.300 42.027 40.800 -0.122 0.000 1.059 43 D HN 0.612 nan 8.370 nan 0.000 0.493 44 T N 1.007 115.267 114.554 -0.490 0.000 3.148 44 T HA -0.017 4.332 4.350 -0.000 0.000 0.253 44 T C 1.472 176.031 174.700 -0.235 0.000 1.134 44 T CA 0.532 62.439 62.100 -0.322 0.000 1.051 44 T CB 0.021 68.845 68.868 -0.073 0.000 0.959 44 T HN 0.304 nan 8.240 nan 0.000 0.525 45 K N 1.471 121.707 120.400 -0.274 0.000 2.067 45 K HA 0.006 4.325 4.320 -0.000 0.000 0.203 45 K C 2.388 178.900 176.600 -0.147 0.000 1.048 45 K CA 1.508 57.676 56.287 -0.197 0.000 0.954 45 K CB -0.144 32.220 32.500 -0.227 0.000 0.737 45 K HN 0.470 nan 8.250 nan 0.000 0.444 46 T N -4.018 110.436 114.554 -0.167 0.000 3.040 46 T HA 0.224 4.573 4.350 -0.000 0.000 0.252 46 T C 1.384 176.016 174.700 -0.114 0.000 1.064 46 T CA 0.439 62.475 62.100 -0.106 0.000 1.110 46 T CB 0.377 69.200 68.868 -0.076 0.000 0.921 46 T HN 0.332 nan 8.240 nan 0.000 0.480 47 G N 1.285 109.940 108.800 -0.242 0.000 2.141 47 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.242 47 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.242 47 G C -0.112 174.695 174.900 -0.155 0.000 0.982 47 G CA 0.221 45.190 45.100 -0.219 0.000 0.662 47 G HN 0.620 nan 8.290 nan 0.000 0.527 48 L N 0.010 121.112 121.223 -0.203 0.000 2.387 48 L HA 0.632 4.972 4.340 -0.000 0.000 0.266 48 L C 1.043 177.911 176.870 -0.005 0.000 1.059 48 L CA -1.206 53.629 54.840 -0.009 0.000 0.801 48 L CB 0.770 42.863 42.059 0.055 0.000 1.223 48 L HN -0.022 nan 8.230 nan 0.000 0.456 49 R N 1.293 121.901 120.500 0.179 0.000 2.265 49 R HA 0.444 4.784 4.340 -0.000 0.000 0.314 49 R C -0.674 175.713 176.300 0.144 0.000 1.053 49 R CA -0.276 55.960 56.100 0.227 0.000 0.931 49 R CB 1.367 31.795 30.300 0.214 0.000 1.024 49 R HN 0.481 nan 8.270 nan 0.000 0.457 50 V N -1.013 118.973 119.914 0.119 0.000 3.158 50 V HA 0.932 5.051 4.120 -0.000 0.000 0.315 50 V C -0.504 175.623 176.094 0.054 0.000 1.148 50 V CA -1.256 61.085 62.300 0.068 0.000 1.042 50 V CB 2.056 33.907 31.823 0.045 0.000 1.101 50 V HN 0.724 nan 8.190 nan 0.000 0.448 51 A N 1.011 123.840 122.820 0.014 0.000 2.340 51 A HA 0.788 5.107 4.320 -0.000 0.000 0.297 51 A C -0.791 176.790 177.584 -0.005 0.000 1.195 51 A CA -0.528 51.515 52.037 0.010 0.000 0.769 51 A CB 1.082 20.075 19.000 -0.012 0.000 1.163 51 A HN 1.128 nan 8.150 nan 0.000 0.472 52 V N 3.010 122.950 119.914 0.043 0.000 2.439 52 V HA 0.469 4.589 4.120 -0.000 0.000 0.282 52 V C 0.268 176.449 176.094 0.144 0.000 1.039 52 V CA -0.464 61.880 62.300 0.072 0.000 0.913 52 V CB 1.522 33.441 31.823 0.160 0.000 0.983 52 V HN 0.826 nan 8.190 nan 0.000 0.460 53 K N 4.723 125.119 120.400 -0.006 0.000 2.502 53 K HA 0.404 4.724 4.320 -0.000 0.000 0.254 53 K C -0.619 175.767 176.600 -0.358 0.000 0.947 53 K CA -0.714 55.529 56.287 -0.073 0.000 0.834 53 K CB 1.333 33.785 32.500 -0.080 0.000 1.112 53 K HN 0.636 nan 8.250 nan 0.000 0.427 54 K N 6.137 126.170 120.400 -0.611 0.000 2.285 54 K HA 0.188 4.508 4.320 -0.000 0.000 0.286 54 K C -0.315 175.881 176.600 -0.674 0.000 1.072 54 K CA -0.440 55.167 56.287 -1.133 0.000 0.913 54 K CB 0.537 31.987 32.500 -1.750 0.000 1.067 54 K HN 0.638 nan 8.250 nan 0.000 0.479 55 L N 3.307 124.159 121.223 -0.619 0.000 2.455 55 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 55 L C 0.270 176.900 176.870 -0.400 0.000 1.174 55 L CA 0.015 54.602 54.840 -0.421 0.000 0.869 55 L CB 1.143 42.970 42.059 -0.387 0.000 1.130 55 L HN 0.663 nan 8.230 nan 0.000 0.474 56 S N 4.429 119.956 115.700 -0.288 0.000 2.443 56 S HA 0.135 4.605 4.470 -0.000 0.000 0.284 56 S C 0.296 174.729 174.600 -0.279 0.000 1.206 56 S CA -0.434 57.618 58.200 -0.247 0.000 1.074 56 S CB 0.036 63.135 63.200 -0.169 0.000 0.963 56 S HN 0.544 nan 8.310 nan 0.000 0.501 57 R N 2.039 122.371 120.500 -0.280 0.000 3.034 57 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 57 R C -1.696 174.390 176.300 -0.355 0.000 0.861 57 R CA 0.374 56.309 56.100 -0.276 0.000 0.588 57 R CB -1.404 28.750 30.300 -0.242 0.000 1.035 57 R HN 0.541 nan 8.270 nan 0.000 0.488 58 P HA -0.219 nan 4.420 nan 0.000 0.217 58 P C 0.307 177.151 177.300 -0.759 0.000 1.148 58 P CA 1.647 64.300 63.100 -0.745 0.000 0.834 58 P CB 0.038 31.035 31.700 -1.171 0.000 0.783 59 F N -0.136 119.753 119.950 -0.101 0.000 2.850 59 F HA 0.259 4.786 4.527 -0.000 0.000 0.306 59 F C 2.039 177.815 175.800 -0.039 0.000 1.162 59 F CA -0.649 57.325 58.000 -0.042 0.000 1.327 59 F CB -0.794 38.168 39.000 -0.064 0.000 0.953 59 F HN -0.057 nan 8.300 nan 0.000 0.507 60 Q N 0.337 120.141 119.800 0.007 0.000 2.437 60 Q HA 0.030 4.370 4.340 -0.000 0.000 0.210 60 Q C 0.275 176.300 176.000 0.042 0.000 0.972 60 Q CA 0.938 56.721 55.803 -0.033 0.000 0.903 60 Q CB -0.029 28.588 28.738 -0.201 0.000 0.967 60 Q HN 0.339 nan 8.270 nan 0.000 0.486 61 S N -2.043 113.730 115.700 0.123 0.000 2.645 61 S HA 0.236 4.706 4.470 -0.000 0.000 0.268 61 S C 0.390 175.085 174.600 0.158 0.000 1.110 61 S CA -0.716 57.562 58.200 0.131 0.000 0.823 61 S CB -0.012 63.260 63.200 0.119 0.000 1.091 61 S HN 0.033 nan 8.310 nan 0.000 0.466 62 I N 1.132 121.786 120.570 0.141 0.000 2.185 62 I HA -0.192 3.978 4.170 -0.000 0.000 0.246 62 I C 2.342 178.474 176.117 0.026 0.000 1.088 62 I CA 1.772 63.161 61.300 0.147 0.000 1.347 62 I CB -1.362 36.733 38.000 0.158 0.000 1.041 62 I HN 0.643 nan 8.210 nan 0.000 0.415 63 I N -0.187 120.388 120.570 0.009 0.000 2.226 63 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 63 I C 2.730 178.736 176.117 -0.185 0.000 1.100 63 I CA 1.380 62.620 61.300 -0.100 0.000 1.374 63 I CB -0.555 37.380 38.000 -0.110 0.000 1.057 63 I HN 0.298 nan 8.210 nan 0.000 0.413 64 H N 0.298 119.334 119.070 -0.057 0.000 2.372 64 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 64 H C 2.340 177.625 175.328 -0.072 0.000 1.065 64 H CA 1.360 57.358 56.048 -0.084 0.000 1.364 64 H CB -0.053 29.654 29.762 -0.092 0.000 1.406 64 H HN 0.338 nan 8.280 nan 0.000 0.521 65 A N 1.635 124.538 122.820 0.139 0.000 1.842 65 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 65 A C 2.354 179.974 177.584 0.061 0.000 1.206 65 A CA 2.155 54.351 52.037 0.265 0.000 0.630 65 A CB -0.639 18.588 19.000 0.378 0.000 0.839 65 A HN 0.330 nan 8.150 nan 0.000 0.447 66 K N -0.724 119.490 120.400 -0.310 0.000 2.103 66 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 66 K C 2.314 178.761 176.600 -0.255 0.000 1.048 66 K CA 1.698 57.570 56.287 -0.692 0.000 0.930 66 K CB -0.158 31.676 32.500 -1.110 0.000 0.716 66 K HN 0.446 nan 8.250 nan 0.000 0.444 67 R N -0.165 120.224 120.500 -0.186 0.000 2.092 67 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 67 R C 1.794 178.040 176.300 -0.090 0.000 1.119 67 R CA 1.968 57.983 56.100 -0.141 0.000 0.970 67 R CB -0.175 29.995 30.300 -0.216 0.000 0.864 67 R HN 0.191 nan 8.270 nan 0.000 0.440 68 T N -0.164 114.354 114.554 -0.061 0.000 2.668 68 T HA -0.200 4.150 4.350 -0.000 0.000 0.262 68 T C 1.366 176.095 174.700 0.049 0.000 1.045 68 T CA 1.538 63.607 62.100 -0.051 0.000 1.152 68 T CB -0.612 68.178 68.868 -0.130 0.000 0.864 68 T HN 0.379 nan 8.240 nan 0.000 0.419 69 Y N 2.326 122.635 120.300 0.016 0.000 2.193 69 Y HA -0.188 4.361 4.550 -0.000 0.000 0.285 69 Y C 2.674 178.497 175.900 -0.128 0.000 1.166 69 Y CA 1.586 59.691 58.100 0.008 0.000 1.181 69 Y CB -0.243 38.266 38.460 0.081 0.000 0.976 69 Y HN -0.008 nan 8.280 nan 0.000 0.520 70 R N 0.459 120.894 120.500 -0.108 0.000 2.070 70 R HA -0.238 4.102 4.340 -0.000 0.000 0.233 70 R C 2.417 178.663 176.300 -0.090 0.000 1.137 70 R CA 2.036 58.074 56.100 -0.104 0.000 0.945 70 R CB -0.481 29.884 30.300 0.109 0.000 0.845 70 R HN 0.595 nan 8.270 nan 0.000 0.430 71 E N 0.107 120.251 120.200 -0.092 0.000 2.077 71 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 71 E C 2.000 178.533 176.600 -0.111 0.000 0.989 71 E CA 1.189 57.519 56.400 -0.118 0.000 0.800 71 E CB -0.102 29.517 29.700 -0.135 0.000 0.746 71 E HN 0.256 nan 8.360 nan 0.000 0.452 72 L N 1.339 122.495 121.223 -0.111 0.000 2.046 72 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 72 L C 2.286 179.105 176.870 -0.084 0.000 1.077 72 L CA 1.647 56.434 54.840 -0.090 0.000 0.747 72 L CB -0.620 41.410 42.059 -0.049 0.000 0.896 72 L HN 0.057 nan 8.230 nan 0.000 0.432 73 R N -0.318 120.060 120.500 -0.203 0.000 2.080 73 R HA -0.141 4.199 4.340 -0.000 0.000 0.236 73 R C 2.354 178.737 176.300 0.138 0.000 1.137 73 R CA 1.865 57.887 56.100 -0.129 0.000 0.943 73 R CB -1.217 28.844 30.300 -0.398 0.000 0.846 73 R HN 0.409 nan 8.270 nan 0.000 0.431 74 L N 0.597 121.879 121.223 0.098 0.000 2.013 74 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 74 L C 2.542 179.518 176.870 0.177 0.000 1.073 74 L CA 1.287 56.177 54.840 0.083 0.000 0.753 74 L CB -0.473 41.599 42.059 0.023 0.000 0.890 74 L HN 0.155 nan 8.230 nan 0.000 0.432 75 L N -0.652 120.623 121.223 0.086 0.000 2.056 75 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 75 L C 2.632 179.592 176.870 0.151 0.000 1.078 75 L CA 1.338 56.238 54.840 0.100 0.000 0.749 75 L CB -0.490 41.564 42.059 -0.008 0.000 0.901 75 L HN 0.218 nan 8.230 nan 0.000 0.433 76 K N -1.019 119.474 120.400 0.155 0.000 2.211 76 K HA -0.206 4.114 4.320 -0.000 0.000 0.203 76 K C 1.999 178.745 176.600 0.242 0.000 1.050 76 K CA 1.213 57.635 56.287 0.225 0.000 0.945 76 K CB -0.225 32.422 32.500 0.244 0.000 0.732 76 K HN 0.329 nan 8.250 nan 0.000 0.451 77 H N 0.172 119.353 119.070 0.185 0.000 2.436 77 H HA 0.095 4.651 4.556 -0.000 0.000 0.294 77 H C 0.157 175.601 175.328 0.194 0.000 1.048 77 H CA 0.623 56.791 56.048 0.200 0.000 1.353 77 H CB 0.202 30.114 29.762 0.250 0.000 1.414 77 H HN -0.103 nan 8.280 nan 0.000 0.536 78 M N 1.570 121.280 119.600 0.184 0.000 2.156 78 M HA 0.151 4.630 4.480 -0.000 0.000 0.345 78 M C -0.740 175.634 176.300 0.124 0.000 1.398 78 M CA 0.629 56.048 55.300 0.198 0.000 1.148 78 M CB 0.498 33.236 32.600 0.231 0.000 1.663 78 M HN -0.022 nan 8.290 nan 0.000 0.464 79 K N 2.747 123.201 120.400 0.091 0.000 2.679 79 K HA 0.268 4.588 4.320 -0.000 0.000 0.188 79 K C -1.296 175.147 176.600 -0.262 0.000 1.055 79 K CA -0.342 55.932 56.287 -0.023 0.000 1.006 79 K CB 0.378 32.895 32.500 0.028 0.000 1.317 79 K HN 0.557 nan 8.250 nan 0.000 0.584 80 H N 1.075 119.851 119.070 -0.490 0.000 2.894 80 H HA 0.123 4.679 4.556 -0.000 0.000 0.367 80 H C 0.024 175.166 175.328 -0.310 0.000 1.144 80 H CA -0.391 55.277 56.048 -0.634 0.000 1.180 80 H CB 1.596 30.591 29.762 -1.277 0.000 1.758 80 H HN 0.480 nan 8.280 nan 0.000 0.541 81 E N 2.174 122.068 120.200 -0.511 0.000 2.401 81 E HA -0.137 4.213 4.350 -0.000 0.000 0.199 81 E C 0.078 176.642 176.600 -0.060 0.000 1.023 81 E CA 0.841 57.099 56.400 -0.236 0.000 0.859 81 E CB 0.148 29.688 29.700 -0.266 0.000 0.780 81 E HN 0.481 nan 8.360 nan 0.000 0.523 82 N N 0.260 119.072 118.700 0.187 0.000 2.282 82 N HA 0.143 4.883 4.740 -0.000 0.000 0.240 82 N C -1.361 174.152 175.510 0.006 0.000 1.182 82 N CA -0.184 52.913 53.050 0.078 0.000 0.874 82 N CB 1.454 39.971 38.487 0.051 0.000 1.126 82 N HN -0.156 nan 8.380 nan 0.000 0.516 83 V N 1.045 120.978 119.914 0.031 0.000 2.888 83 V HA 0.331 4.451 4.120 -0.000 0.000 0.309 83 V C -0.448 175.719 176.094 0.122 0.000 1.114 83 V CA -0.974 61.349 62.300 0.037 0.000 0.940 83 V CB 2.451 34.212 31.823 -0.103 0.000 1.021 83 V HN 0.013 nan 8.190 nan 0.000 0.426 84 I N 3.156 123.855 120.570 0.214 0.000 2.692 84 I HA 0.593 4.763 4.170 -0.000 0.000 0.284 84 I C 0.760 176.986 176.117 0.182 0.000 1.159 84 I CA 1.234 62.630 61.300 0.160 0.000 1.423 84 I CB 0.886 38.946 38.000 0.099 0.000 1.380 84 I HN 0.792 nan 8.210 nan 0.000 0.580 85 G N 6.100 114.977 108.800 0.128 0.000 2.733 85 G HA2 0.548 4.508 3.960 -0.000 0.000 0.288 85 G HA3 0.548 4.508 3.960 -0.000 0.000 0.288 85 G C -1.801 173.139 174.900 0.067 0.000 1.373 85 G CA -0.838 44.334 45.100 0.119 0.000 0.895 85 G HN 0.447 nan 8.290 nan 0.000 0.479 86 L N 0.864 122.132 121.223 0.075 0.000 2.278 86 L HA 0.398 4.738 4.340 -0.000 0.000 0.287 86 L C 1.298 178.223 176.870 0.092 0.000 1.072 86 L CA -0.108 54.748 54.840 0.025 0.000 0.819 86 L CB 1.137 43.182 42.059 -0.024 0.000 1.176 86 L HN 0.503 nan 8.230 nan 0.000 0.435 87 L N 2.195 123.429 121.223 0.020 0.000 2.375 87 L HA 0.180 4.520 4.340 -0.000 0.000 0.215 87 L C 0.004 176.990 176.870 0.193 0.000 1.108 87 L CA 0.479 55.357 54.840 0.062 0.000 0.830 87 L CB 0.167 42.182 42.059 -0.072 0.000 0.959 87 L HN 0.696 nan 8.230 nan 0.000 0.457 88 D N -2.195 118.227 120.400 0.036 0.000 2.764 88 D HA 0.351 4.991 4.640 -0.000 0.000 0.293 88 D C -1.694 174.416 176.300 -0.317 0.000 1.287 88 D CA -0.179 53.795 54.000 -0.044 0.000 0.768 88 D CB 1.964 42.926 40.800 0.270 0.000 1.288 88 D HN -0.272 nan 8.370 nan 0.000 0.426 89 V N 1.434 121.179 119.914 -0.282 0.000 2.882 89 V HA 0.842 4.962 4.120 -0.000 0.000 0.295 89 V C -1.944 174.189 176.094 0.066 0.000 1.273 89 V CA -0.501 61.663 62.300 -0.227 0.000 0.949 89 V CB 1.000 32.559 31.823 -0.441 0.000 1.071 89 V HN 0.697 nan 8.190 nan 0.000 0.432 90 F N 2.425 122.411 119.950 0.061 0.000 2.686 90 F HA 0.943 5.470 4.527 -0.000 0.000 0.311 90 F C -0.749 175.184 175.800 0.222 0.000 1.128 90 F CA -0.312 57.774 58.000 0.144 0.000 0.946 90 F CB 1.706 40.804 39.000 0.163 0.000 1.336 90 F HN 0.689 nan 8.300 nan 0.000 0.457 91 T N 0.771 115.586 114.554 0.436 0.000 2.912 91 T HA 0.532 4.882 4.350 -0.000 0.000 0.299 91 T C -2.499 172.351 174.700 0.251 0.000 1.052 91 T CA -1.847 60.468 62.100 0.358 0.000 0.996 91 T CB 1.949 71.094 68.868 0.461 0.000 1.070 91 T HN 0.481 nan 8.240 nan 0.000 0.465 92 P HA 0.207 nan 4.420 nan 0.000 0.221 92 P C 0.272 177.398 177.300 -0.291 0.000 1.150 92 P CA 0.216 63.015 63.100 -0.502 0.000 0.800 92 P CB -0.085 31.424 31.700 -0.320 0.000 0.787 93 A N 0.378 123.202 122.820 0.006 0.000 2.561 93 A HA -0.018 4.302 4.320 -0.000 0.000 0.234 93 A C 1.174 178.799 177.584 0.067 0.000 1.055 93 A CA 0.382 52.464 52.037 0.075 0.000 0.756 93 A CB -0.050 19.090 19.000 0.233 0.000 0.986 93 A HN 0.100 nan 8.150 nan 0.000 0.505 94 R N 0.234 120.762 120.500 0.047 0.000 2.308 94 R HA 0.157 4.497 4.340 -0.000 0.000 0.202 94 R C 0.002 176.355 176.300 0.088 0.000 0.898 94 R CA 0.887 57.022 56.100 0.059 0.000 1.046 94 R CB 0.258 30.574 30.300 0.027 0.000 1.026 94 R HN 0.860 nan 8.270 nan 0.000 0.512 95 S N -1.435 114.305 115.700 0.066 0.000 2.547 95 S HA 0.133 4.603 4.470 -0.000 0.000 0.270 95 S C 0.306 174.798 174.600 -0.181 0.000 1.150 95 S CA -0.893 57.312 58.200 0.009 0.000 0.850 95 S CB 1.364 64.557 63.200 -0.011 0.000 1.118 95 S HN -0.009 nan 8.310 nan 0.000 0.461 96 L N 2.067 122.977 121.223 -0.522 0.000 2.034 96 L HA -0.170 4.170 4.340 -0.000 0.000 0.217 96 L C 2.342 179.037 176.870 -0.292 0.000 1.077 96 L CA 2.593 56.944 54.840 -0.815 0.000 0.769 96 L CB -1.137 40.508 42.059 -0.690 0.000 0.890 96 L HN 0.979 nan 8.230 nan 0.000 0.435 97 E N -0.608 119.488 120.200 -0.173 0.000 2.113 97 E HA -0.307 4.043 4.350 -0.000 0.000 0.210 97 E C 1.950 178.524 176.600 -0.043 0.000 1.040 97 E CA 2.317 58.665 56.400 -0.087 0.000 0.847 97 E CB -0.254 29.411 29.700 -0.058 0.000 0.755 97 E HN 0.685 nan 8.360 nan 0.000 0.459 98 E N 0.015 120.206 120.200 -0.015 0.000 1.999 98 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 98 E C 0.363 177.017 176.600 0.091 0.000 0.995 98 E CA 0.078 56.495 56.400 0.030 0.000 0.825 98 E CB -0.318 29.407 29.700 0.041 0.000 0.777 98 E HN 0.125 nan 8.360 nan 0.000 0.459 99 F N 2.033 121.949 119.950 -0.056 0.000 1.854 99 F HA -0.263 4.264 4.527 -0.000 0.000 0.397 99 F C 0.319 176.158 175.800 0.065 0.000 0.907 99 F CA 0.440 58.443 58.000 0.006 0.000 0.856 99 F CB -0.160 38.776 39.000 -0.106 0.000 0.679 99 F HN 0.109 nan 8.300 nan 0.000 0.556 100 N N 2.128 120.729 118.700 -0.166 0.000 2.011 100 N HA 0.072 4.812 4.740 -0.000 0.000 0.228 100 N C -1.047 174.335 175.510 -0.213 0.000 1.378 100 N CA 0.020 52.969 53.050 -0.169 0.000 0.852 100 N CB 0.553 39.004 38.487 -0.060 0.000 1.111 100 N HN 0.435 nan 8.380 nan 0.000 0.497 101 D N 0.211 120.487 120.400 -0.207 0.000 2.756 101 D HA 0.422 5.061 4.640 -0.000 0.000 0.226 101 D C -0.616 175.656 176.300 -0.047 0.000 1.186 101 D CA -0.287 53.601 54.000 -0.186 0.000 0.845 101 D CB 3.134 43.885 40.800 -0.081 0.000 1.610 101 D HN -0.337 nan 8.370 nan 0.000 0.465 102 V N 1.626 121.436 119.914 -0.175 0.000 2.604 102 V HA 0.443 4.563 4.120 -0.000 0.000 0.305 102 V C -1.182 174.749 176.094 -0.271 0.000 1.043 102 V CA -0.710 61.570 62.300 -0.033 0.000 0.888 102 V CB 1.437 33.232 31.823 -0.047 0.000 0.995 102 V HN 0.415 nan 8.190 nan 0.000 0.429 103 Y N 4.134 124.116 120.300 -0.529 0.000 2.393 103 Y HA 0.733 5.283 4.550 -0.000 0.000 0.341 103 Y C -0.116 175.421 175.900 -0.605 0.000 0.988 103 Y CA -0.735 56.903 58.100 -0.769 0.000 1.078 103 Y CB 1.819 39.372 38.460 -1.511 0.000 1.203 103 Y HN 0.434 nan 8.280 nan 0.000 0.453 104 L N 3.244 124.301 121.223 -0.276 0.000 2.333 104 L HA 0.860 5.199 4.340 -0.000 0.000 0.269 104 L C -1.004 175.786 176.870 -0.134 0.000 1.010 104 L CA -1.147 53.574 54.840 -0.199 0.000 0.818 104 L CB 1.989 43.942 42.059 -0.176 0.000 1.306 104 L HN 0.288 nan 8.230 nan 0.000 0.430 105 V N 0.347 120.195 119.914 -0.110 0.000 2.760 105 V HA 0.754 4.874 4.120 -0.000 0.000 0.309 105 V C -0.216 175.830 176.094 -0.078 0.000 1.077 105 V CA -0.401 61.844 62.300 -0.092 0.000 0.910 105 V CB 2.209 33.980 31.823 -0.086 0.000 1.008 105 V HN 0.949 nan 8.190 nan 0.000 0.424 106 T N 0.010 114.521 114.554 -0.072 0.000 2.787 106 T HA 0.588 4.938 4.350 -0.000 0.000 0.297 106 T C -0.518 174.143 174.700 -0.065 0.000 1.221 106 T CA -0.798 61.260 62.100 -0.070 0.000 1.006 106 T CB 1.252 70.107 68.868 -0.022 0.000 1.328 106 T HN 0.590 nan 8.240 nan 0.000 0.509 107 H N -0.484 118.592 119.070 0.010 0.000 2.757 107 H HA 0.513 5.069 4.556 -0.000 0.000 0.370 107 H C -0.104 175.221 175.328 -0.005 0.000 1.172 107 H CA -0.145 55.909 56.048 0.010 0.000 1.426 107 H CB 0.550 30.316 29.762 0.005 0.000 1.438 107 H HN 0.523 nan 8.280 nan 0.000 0.612 108 L N 1.821 123.134 121.223 0.151 0.000 2.334 108 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 108 L C -0.063 176.832 176.870 0.041 0.000 1.020 108 L CA -0.240 54.639 54.840 0.065 0.000 0.812 108 L CB 1.390 43.489 42.059 0.067 0.000 1.264 108 L HN 0.720 nan 8.230 nan 0.000 0.439 109 M N 1.717 121.313 119.600 -0.007 0.000 2.429 109 M HA 0.378 4.858 4.480 -0.000 0.000 0.230 109 M C 1.354 177.636 176.300 -0.029 0.000 1.469 109 M CA 0.874 56.158 55.300 -0.026 0.000 1.097 109 M CB -0.507 32.061 32.600 -0.054 0.000 1.490 109 M HN 0.829 nan 8.290 nan 0.000 0.556 110 G N 1.160 109.933 108.800 -0.046 0.000 2.241 110 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.244 110 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.244 110 G C 0.267 175.143 174.900 -0.040 0.000 0.998 110 G CA 0.582 45.660 45.100 -0.036 0.000 0.621 110 G HN 0.906 nan 8.290 nan 0.000 0.519 111 A N -0.496 122.294 122.820 -0.051 0.000 2.583 111 A HA 0.810 5.129 4.320 -0.000 0.000 0.289 111 A C -1.052 176.505 177.584 -0.044 0.000 1.151 111 A CA 0.437 52.455 52.037 -0.032 0.000 0.695 111 A CB 1.247 20.238 19.000 -0.016 0.000 1.290 111 A HN 1.243 nan 8.150 nan 0.000 0.419 112 D N -1.279 119.117 120.400 -0.007 0.000 2.581 112 D HA 0.482 5.122 4.640 -0.000 0.000 0.232 112 D C 0.514 176.813 176.300 -0.002 0.000 1.143 112 D CA -0.712 53.289 54.000 0.002 0.000 0.881 112 D CB 0.890 41.739 40.800 0.081 0.000 1.500 112 D HN 0.281 nan 8.370 nan 0.000 0.458 113 L N 1.757 122.968 121.223 -0.021 0.000 1.997 113 L HA -0.199 4.141 4.340 -0.000 0.000 0.216 113 L C 1.765 178.633 176.870 -0.003 0.000 1.074 113 L CA 2.147 56.971 54.840 -0.027 0.000 0.763 113 L CB -1.436 40.592 42.059 -0.052 0.000 0.890 113 L HN 0.755 nan 8.230 nan 0.000 0.434 114 N N -0.369 118.332 118.700 0.001 0.000 2.089 114 N HA -0.292 4.448 4.740 -0.000 0.000 0.198 114 N C 0.844 176.378 175.510 0.039 0.000 1.017 114 N CA 1.646 54.711 53.050 0.026 0.000 0.880 114 N CB -0.286 38.217 38.487 0.027 0.000 1.042 114 N HN 0.404 nan 8.380 nan 0.000 0.446 115 N N -0.143 118.577 118.700 0.035 0.000 3.331 115 N HA 0.123 4.863 4.740 -0.000 0.000 0.303 115 N C -0.334 175.190 175.510 0.024 0.000 1.326 115 N CA 0.100 53.171 53.050 0.034 0.000 1.207 115 N CB -0.048 38.462 38.487 0.037 0.000 1.477 115 N HN 0.217 nan 8.380 nan 0.000 0.541 116 I N -0.317 120.268 120.570 0.025 0.000 5.119 116 I HA 0.020 4.190 4.170 -0.000 0.000 0.327 116 I C 1.455 177.590 176.117 0.031 0.000 1.185 116 I CA 0.393 61.705 61.300 0.021 0.000 1.452 116 I CB -0.315 37.690 38.000 0.007 0.000 1.617 116 I HN 0.015 nan 8.210 nan 0.000 0.531 117 V N 3.348 123.284 119.914 0.037 0.000 2.490 117 V HA -0.228 3.892 4.120 -0.000 0.000 0.250 117 V C 2.391 178.509 176.094 0.040 0.000 1.061 117 V CA 2.155 64.481 62.300 0.042 0.000 1.064 117 V CB -0.880 30.972 31.823 0.050 0.000 0.670 117 V HN 0.459 nan 8.190 nan 0.000 0.461 118 K N -1.048 119.376 120.400 0.039 0.000 2.432 118 K HA -0.066 4.254 4.320 -0.000 0.000 0.196 118 K C 1.738 178.356 176.600 0.031 0.000 1.038 118 K CA 1.196 57.504 56.287 0.035 0.000 0.986 118 K CB -0.286 32.236 32.500 0.037 0.000 0.782 118 K HN 0.494 nan 8.250 nan 0.000 0.485 119 C N 1.038 120.357 119.300 0.032 0.000 2.529 119 C HA 0.146 4.606 4.460 -0.000 0.000 0.076 119 C C 0.333 175.345 174.990 0.037 0.000 2.319 119 C CA -0.310 58.726 59.018 0.030 0.000 1.550 119 C CB 0.135 27.891 27.740 0.026 0.000 2.479 119 C HN 0.548 nan 8.230 nan 0.000 0.351 120 Q N 0.934 120.759 119.800 0.042 0.000 2.380 120 Q HA -0.145 4.195 4.340 -0.000 0.000 0.338 120 Q C 0.558 176.594 176.000 0.061 0.000 1.193 120 Q CA 0.916 56.755 55.803 0.060 0.000 1.023 120 Q CB 0.321 29.105 28.738 0.077 0.000 1.252 120 Q HN 0.567 nan 8.270 nan 0.000 0.422 121 K N 2.003 122.443 120.400 0.067 0.000 2.379 121 K HA 0.073 4.393 4.320 -0.000 0.000 0.194 121 K C -0.342 176.299 176.600 0.069 0.000 1.031 121 K CA 0.109 56.430 56.287 0.057 0.000 1.037 121 K CB 0.124 32.650 32.500 0.044 0.000 0.824 121 K HN 0.638 nan 8.250 nan 0.000 0.516 122 L N 2.774 124.060 121.223 0.105 0.000 3.177 122 L HA -0.194 4.146 4.340 -0.000 0.000 0.640 122 L C -0.050 176.878 176.870 0.096 0.000 1.018 122 L CA 0.263 55.184 54.840 0.136 0.000 1.288 122 L CB -1.555 40.574 42.059 0.116 0.000 1.594 122 L HN 0.417 nan 8.230 nan 0.000 0.796 123 T N -2.398 112.190 114.554 0.057 0.000 2.860 123 T HA 0.149 4.499 4.350 -0.000 0.000 0.299 123 T C 0.975 175.696 174.700 0.035 0.000 1.045 123 T CA -0.109 61.986 62.100 -0.008 0.000 1.071 123 T CB 1.606 70.398 68.868 -0.127 0.000 0.985 123 T HN 0.568 nan 8.240 nan 0.000 0.537 124 D N 0.240 120.666 120.400 0.044 0.000 2.133 124 D HA -0.231 4.409 4.640 -0.000 0.000 0.192 124 D C 1.654 178.025 176.300 0.118 0.000 1.001 124 D CA 1.799 55.860 54.000 0.101 0.000 0.844 124 D CB -0.373 40.485 40.800 0.096 0.000 0.944 124 D HN 0.714 nan 8.370 nan 0.000 0.447 125 D N -1.179 119.251 120.400 0.050 0.000 2.106 125 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 125 D C 1.908 178.336 176.300 0.214 0.000 0.997 125 D CA 1.180 55.228 54.000 0.080 0.000 0.834 125 D CB -0.244 40.537 40.800 -0.032 0.000 0.956 125 D HN 0.546 nan 8.370 nan 0.000 0.448 126 H N -0.738 118.423 119.070 0.151 0.000 2.421 126 H HA -0.067 4.489 4.556 -0.000 0.000 0.298 126 H C 2.315 177.737 175.328 0.156 0.000 1.087 126 H CA 0.425 56.576 56.048 0.172 0.000 1.330 126 H CB 0.405 30.242 29.762 0.126 0.000 1.388 126 H HN 0.018 nan 8.280 nan 0.000 0.526 127 V N 1.044 121.116 119.914 0.264 0.000 2.295 127 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 127 V C 2.173 178.410 176.094 0.240 0.000 1.049 127 V CA 1.735 64.165 62.300 0.216 0.000 1.024 127 V CB -0.445 31.505 31.823 0.211 0.000 0.648 127 V HN 0.497 nan 8.190 nan 0.000 0.447 128 Q N -1.030 118.903 119.800 0.222 0.000 2.061 128 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 128 Q C 2.250 178.392 176.000 0.237 0.000 0.984 128 Q CA 2.010 57.928 55.803 0.192 0.000 0.846 128 Q CB -0.367 28.402 28.738 0.052 0.000 0.902 128 Q HN 0.592 nan 8.270 nan 0.000 0.421 129 F N 1.469 121.343 119.950 -0.127 0.000 2.126 129 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 129 F C 1.787 177.489 175.800 -0.163 0.000 1.096 129 F CA 1.217 58.957 58.000 -0.434 0.000 1.255 129 F CB -0.354 38.441 39.000 -0.342 0.000 0.997 129 F HN -0.024 nan 8.300 nan 0.000 0.479 130 L N -0.668 120.497 121.223 -0.096 0.000 2.072 130 L HA -0.218 4.122 4.340 -0.000 0.000 0.205 130 L C 2.427 179.219 176.870 -0.130 0.000 1.079 130 L CA 0.605 55.328 54.840 -0.194 0.000 0.752 130 L CB -0.670 41.337 42.059 -0.087 0.000 0.906 130 L HN 0.038 nan 8.230 nan 0.000 0.436 131 I N -0.868 119.709 120.570 0.011 0.000 2.394 131 I HA -0.292 3.878 4.170 -0.000 0.000 0.251 131 I C 2.479 178.458 176.117 -0.230 0.000 1.136 131 I CA 1.472 62.778 61.300 0.010 0.000 1.425 131 I CB -1.118 37.053 38.000 0.285 0.000 1.079 131 I HN 0.255 nan 8.210 nan 0.000 0.425 132 Y N 2.359 122.390 120.300 -0.447 0.000 2.114 132 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 132 Y C 2.708 178.368 175.900 -0.400 0.000 1.143 132 Y CA 1.913 59.614 58.100 -0.665 0.000 1.135 132 Y CB -0.388 37.810 38.460 -0.437 0.000 0.980 132 Y HN 0.231 nan 8.280 nan 0.000 0.499 133 Q N -0.092 119.504 119.800 -0.340 0.000 2.135 133 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 133 Q C 2.319 178.113 176.000 -0.343 0.000 0.981 133 Q CA 2.046 57.633 55.803 -0.361 0.000 0.856 133 Q CB -0.215 28.301 28.738 -0.369 0.000 0.902 133 Q HN 0.580 nan 8.270 nan 0.000 0.425 134 I N 0.427 120.815 120.570 -0.303 0.000 2.252 134 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 134 I C 2.127 178.070 176.117 -0.290 0.000 1.102 134 I CA 1.024 62.173 61.300 -0.251 0.000 1.385 134 I CB -0.249 37.640 38.000 -0.186 0.000 1.064 134 I HN 0.196 nan 8.210 nan 0.000 0.414 135 L N 0.278 121.293 121.223 -0.348 0.000 2.093 135 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 135 L C 2.785 179.433 176.870 -0.370 0.000 1.085 135 L CA 1.209 55.849 54.840 -0.334 0.000 0.755 135 L CB -0.556 41.279 42.059 -0.374 0.000 0.904 135 L HN 0.205 nan 8.230 nan 0.000 0.435 136 R N 0.280 120.481 120.500 -0.499 0.000 2.066 136 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 136 R C 2.277 178.348 176.300 -0.382 0.000 1.131 136 R CA 1.506 57.359 56.100 -0.413 0.000 0.955 136 R CB -0.480 29.519 30.300 -0.501 0.000 0.851 136 R HN 0.355 nan 8.270 nan 0.000 0.432 137 G N 0.920 109.471 108.800 -0.416 0.000 2.408 137 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 137 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 137 G C 1.477 176.108 174.900 -0.449 0.000 1.150 137 G CA 0.450 45.220 45.100 -0.550 0.000 0.776 137 G HN 0.224 nan 8.290 nan 0.000 0.542 138 L N 0.186 121.172 121.223 -0.394 0.000 2.012 138 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 138 L C 2.882 179.427 176.870 -0.542 0.000 1.073 138 L CA 1.765 56.297 54.840 -0.513 0.000 0.748 138 L CB -0.299 41.495 42.059 -0.441 0.000 0.891 138 L HN 0.252 nan 8.230 nan 0.000 0.431 139 K N -0.713 119.506 120.400 -0.302 0.000 2.063 139 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 139 K C 2.232 178.767 176.600 -0.108 0.000 1.048 139 K CA 1.784 57.992 56.287 -0.131 0.000 0.928 139 K CB -0.286 32.173 32.500 -0.069 0.000 0.713 139 K HN 0.170 nan 8.250 nan 0.000 0.442 140 Y N 1.517 121.624 120.300 -0.322 0.000 2.070 140 Y HA -0.212 4.338 4.550 -0.000 0.000 0.279 140 Y C 2.012 177.773 175.900 -0.232 0.000 1.134 140 Y CA 1.923 59.855 58.100 -0.280 0.000 1.113 140 Y CB -0.321 37.820 38.460 -0.532 0.000 0.981 140 Y HN -0.015 nan 8.280 nan 0.000 0.487 141 I N -0.259 120.198 120.570 -0.188 0.000 2.145 141 I HA -0.473 3.697 4.170 -0.000 0.000 0.244 141 I C 2.309 178.353 176.117 -0.121 0.000 1.075 141 I CA 2.200 63.346 61.300 -0.256 0.000 1.332 141 I CB -0.705 37.072 38.000 -0.372 0.000 1.033 141 I HN 0.425 nan 8.210 nan 0.000 0.410 142 H N -0.042 118.957 119.070 -0.118 0.000 2.387 142 H HA -0.139 4.417 4.556 -0.000 0.000 0.299 142 H C 2.517 177.799 175.328 -0.077 0.000 1.090 142 H CA 1.286 57.291 56.048 -0.071 0.000 1.332 142 H CB 0.024 29.761 29.762 -0.042 0.000 1.386 142 H HN 0.435 nan 8.280 nan 0.000 0.516 143 S N 0.699 116.401 115.700 0.003 0.000 2.399 143 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 143 S C 2.141 176.710 174.600 -0.053 0.000 1.022 143 S CA 0.688 58.862 58.200 -0.044 0.000 0.983 143 S CB -0.098 63.038 63.200 -0.106 0.000 0.803 143 S HN 0.426 nan 8.310 nan 0.000 0.480 144 A N 1.060 123.826 122.820 -0.090 0.000 2.259 144 A HA 0.196 4.516 4.320 -0.000 0.000 0.208 144 A C 0.438 178.047 177.584 0.042 0.000 1.201 144 A CA 0.275 52.308 52.037 -0.007 0.000 0.824 144 A CB -0.594 18.405 19.000 0.000 0.000 0.838 144 A HN 0.389 nan 8.150 nan 0.000 0.485 145 D N -1.081 119.339 120.400 0.033 0.000 2.746 145 D HA -0.144 4.496 4.640 -0.000 0.000 0.236 145 D C -0.540 175.799 176.300 0.065 0.000 1.129 145 D CA 1.028 55.058 54.000 0.049 0.000 0.691 145 D CB -1.144 39.689 40.800 0.055 0.000 1.077 145 D HN 0.528 nan 8.370 nan 0.000 0.432 146 I N 0.922 121.524 120.570 0.054 0.000 2.466 146 I HA 0.371 4.540 4.170 -0.000 0.000 0.289 146 I C 0.528 176.725 176.117 0.133 0.000 1.026 146 I CA -0.682 60.650 61.300 0.054 0.000 1.078 146 I CB 1.938 39.906 38.000 -0.052 0.000 1.249 146 I HN -0.123 nan 8.210 nan 0.000 0.429 147 I N 5.265 125.921 120.570 0.144 0.000 2.392 147 I HA 0.184 4.354 4.170 -0.000 0.000 0.295 147 I C 1.168 177.410 176.117 0.208 0.000 0.985 147 I CA -0.473 60.949 61.300 0.203 0.000 1.221 147 I CB 1.554 39.648 38.000 0.156 0.000 1.366 147 I HN 0.705 nan 8.210 nan 0.000 0.467 148 H N 6.075 125.249 119.070 0.173 0.000 2.333 148 H HA -0.013 4.543 4.556 -0.000 0.000 0.302 148 H C 1.586 176.984 175.328 0.115 0.000 1.075 148 H CA 1.971 58.115 56.048 0.160 0.000 1.348 148 H CB 0.422 30.264 29.762 0.132 0.000 1.393 148 H HN 0.669 nan 8.280 nan 0.000 0.509 149 R N -0.921 119.757 120.500 0.296 0.000 3.733 149 R HA -0.210 4.130 4.340 -0.000 0.000 0.375 149 R C -0.478 175.925 176.300 0.172 0.000 0.588 149 R CA 1.708 57.905 56.100 0.163 0.000 1.567 149 R CB -1.289 29.083 30.300 0.120 0.000 1.933 149 R HN 0.407 nan 8.270 nan 0.000 0.396 150 D N 0.253 120.855 120.400 0.338 0.000 2.772 150 D HA 0.234 4.873 4.640 -0.000 0.000 0.326 150 D C -1.303 175.075 176.300 0.130 0.000 1.207 150 D CA -0.403 53.725 54.000 0.213 0.000 0.777 150 D CB 0.525 41.421 40.800 0.159 0.000 1.169 150 D HN 0.100 nan 8.370 nan 0.000 0.506 151 L N 2.195 123.366 121.223 -0.086 0.000 2.380 151 L HA 0.477 4.817 4.340 -0.000 0.000 0.273 151 L C -0.252 176.499 176.870 -0.199 0.000 1.138 151 L CA 0.492 55.087 54.840 -0.408 0.000 0.832 151 L CB 0.256 42.073 42.059 -0.403 0.000 1.124 151 L HN 0.247 nan 8.230 nan 0.000 0.454 152 K N 2.522 122.750 120.400 -0.286 0.000 2.607 152 K HA 0.427 4.747 4.320 -0.000 0.000 0.287 152 K C -2.714 173.660 176.600 -0.376 0.000 0.996 152 K CA -1.623 54.380 56.287 -0.473 0.000 0.876 152 K CB 0.647 32.895 32.500 -0.420 0.000 1.496 152 K HN 0.048 nan 8.250 nan 0.000 0.415 153 P HA -0.244 nan 4.420 nan 0.000 0.218 153 P C 1.125 178.360 177.300 -0.108 0.000 1.146 153 P CA 1.739 64.703 63.100 -0.226 0.000 0.813 153 P CB 0.092 31.677 31.700 -0.191 0.000 0.778 154 S N -2.639 113.002 115.700 -0.098 0.000 2.562 154 S HA 0.043 4.513 4.470 -0.000 0.000 0.221 154 S C 1.482 176.141 174.600 0.099 0.000 0.975 154 S CA 0.401 58.606 58.200 0.009 0.000 0.918 154 S CB -0.796 62.380 63.200 -0.039 0.000 0.772 154 S HN 0.034 nan 8.310 nan 0.000 0.531 155 N N 0.895 119.611 118.700 0.027 0.000 2.230 155 N HA 0.361 5.101 4.740 -0.000 0.000 0.202 155 N C -0.912 174.628 175.510 0.049 0.000 1.119 155 N CA 0.079 53.185 53.050 0.093 0.000 0.851 155 N CB 0.418 38.953 38.487 0.079 0.000 0.990 155 N HN 0.435 nan 8.380 nan 0.000 0.497 156 L N 0.968 122.189 121.223 -0.002 0.000 2.294 156 L HA 0.529 4.869 4.340 -0.000 0.000 0.283 156 L C -0.042 176.806 176.870 -0.037 0.000 1.015 156 L CA -0.765 54.053 54.840 -0.037 0.000 0.831 156 L CB 1.651 43.662 42.059 -0.080 0.000 1.217 156 L HN -0.114 nan 8.230 nan 0.000 0.420 157 A N 4.594 127.384 122.820 -0.050 0.000 2.302 157 A HA 0.698 5.017 4.320 -0.000 0.000 0.295 157 A C -0.360 177.176 177.584 -0.080 0.000 1.235 157 A CA -0.358 51.630 52.037 -0.081 0.000 0.876 157 A CB 0.439 19.379 19.000 -0.100 0.000 1.133 157 A HN 0.424 nan 8.150 nan 0.000 0.533 158 V N 3.637 123.505 119.914 -0.077 0.000 2.604 158 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 158 V C -0.133 175.920 176.094 -0.067 0.000 1.043 158 V CA -0.939 61.310 62.300 -0.084 0.000 0.888 158 V CB 1.749 33.520 31.823 -0.086 0.000 0.995 158 V HN 1.076 nan 8.190 nan 0.000 0.429 159 N N 1.746 120.406 118.700 -0.065 0.000 2.604 159 N HA 0.265 5.005 4.740 -0.000 0.000 0.297 159 N C 0.928 176.416 175.510 -0.038 0.000 1.266 159 N CA -0.361 52.663 53.050 -0.043 0.000 0.961 159 N CB 0.307 38.774 38.487 -0.033 0.000 1.166 159 N HN 0.744 nan 8.380 nan 0.000 0.601 160 E N -1.487 118.700 120.200 -0.021 0.000 2.147 160 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 160 E C -0.387 176.202 176.600 -0.018 0.000 1.005 160 E CA 1.638 58.029 56.400 -0.015 0.000 0.810 160 E CB -0.479 29.220 29.700 -0.002 0.000 0.736 160 E HN 0.531 nan 8.360 nan 0.000 0.460 161 D N 0.198 120.592 120.400 -0.010 0.000 2.722 161 D HA 0.138 4.778 4.640 -0.000 0.000 0.239 161 D C -0.463 175.850 176.300 0.022 0.000 1.249 161 D CA -0.194 53.813 54.000 0.011 0.000 0.830 161 D CB -0.086 40.736 40.800 0.038 0.000 1.025 161 D HN 0.185 nan 8.370 nan 0.000 0.486 162 C N 1.593 120.862 119.300 -0.052 0.000 3.989 162 C HA -0.200 4.260 4.460 -0.000 0.000 0.297 162 C C 0.669 175.562 174.990 -0.161 0.000 1.435 162 C CA 0.535 59.492 59.018 -0.103 0.000 2.040 162 C CB -2.118 25.546 27.740 -0.127 0.000 1.308 162 C HN 0.364 nan 8.230 nan 0.000 0.704 163 E N -0.503 119.621 120.200 -0.127 0.000 2.204 163 E HA 0.703 5.053 4.350 -0.000 0.000 0.276 163 E C -0.138 176.345 176.600 -0.196 0.000 0.974 163 E CA -0.534 55.758 56.400 -0.181 0.000 0.815 163 E CB 1.810 31.468 29.700 -0.069 0.000 1.119 163 E HN 0.551 nan 8.360 nan 0.000 0.393 164 L N 1.789 122.867 121.223 -0.241 0.000 2.370 164 L HA 0.574 4.914 4.340 -0.000 0.000 0.266 164 L C -1.419 175.373 176.870 -0.129 0.000 1.002 164 L CA -0.654 54.076 54.840 -0.183 0.000 0.818 164 L CB 1.497 43.419 42.059 -0.228 0.000 1.325 164 L HN 0.394 nan 8.230 nan 0.000 0.418 165 K N 4.879 125.229 120.400 -0.084 0.000 2.471 165 K HA 0.533 4.853 4.320 -0.000 0.000 0.252 165 K C -1.138 175.461 176.600 -0.001 0.000 0.938 165 K CA -0.570 55.697 56.287 -0.033 0.000 0.796 165 K CB 2.199 34.695 32.500 -0.007 0.000 1.161 165 K HN 0.535 nan 8.250 nan 0.000 0.425 166 I N 5.042 125.634 120.570 0.037 0.000 2.529 166 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 166 I C -0.036 176.230 176.117 0.249 0.000 1.082 166 I CA -0.306 61.062 61.300 0.115 0.000 1.406 166 I CB 0.412 38.481 38.000 0.115 0.000 1.405 166 I HN 0.342 nan 8.210 nan 0.000 0.548 167 L N 4.049 125.418 121.223 0.243 0.000 2.256 167 L HA 0.470 4.810 4.340 -0.000 0.000 0.261 167 L C -0.048 176.912 176.870 0.151 0.000 1.022 167 L CA -0.829 54.102 54.840 0.152 0.000 0.828 167 L CB 1.016 43.129 42.059 0.090 0.000 1.374 167 L HN 0.489 nan 8.230 nan 0.000 0.436 168 D N 0.576 120.888 120.400 -0.146 0.000 2.737 168 D HA -0.224 4.416 4.640 -0.000 0.000 0.233 168 D C -0.623 175.347 176.300 -0.550 0.000 1.155 168 D CA 0.984 54.826 54.000 -0.262 0.000 0.667 168 D CB -1.061 39.715 40.800 -0.040 0.000 1.060 168 D HN 0.342 nan 8.370 nan 0.000 0.427 169 F N -2.271 117.423 119.950 -0.427 0.000 2.382 169 F HA 0.544 5.071 4.527 -0.000 0.000 0.331 169 F C 1.703 177.305 175.800 -0.330 0.000 1.121 169 F CA -0.811 56.795 58.000 -0.656 0.000 1.183 169 F CB 0.619 39.447 39.000 -0.287 0.000 1.207 169 F HN -0.010 nan 8.300 nan 0.000 0.555 170 G N 1.993 110.763 108.800 -0.051 0.000 2.203 170 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.263 170 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.263 170 G C -0.304 174.579 174.900 -0.029 0.000 1.012 170 G CA 0.208 45.320 45.100 0.021 0.000 0.749 170 G HN 0.735 nan 8.290 nan 0.000 0.512 171 L N 0.122 121.286 121.223 -0.099 0.000 2.288 171 L HA 0.523 4.862 4.340 -0.000 0.000 0.283 171 L C 1.709 178.557 176.870 -0.038 0.000 1.072 171 L CA -0.122 54.670 54.840 -0.080 0.000 0.862 171 L CB 0.254 42.236 42.059 -0.128 0.000 1.245 171 L HN 0.573 nan 8.230 nan 0.000 0.432 172 A N 4.814 127.625 122.820 -0.015 0.000 5.304 172 A HA -0.286 4.033 4.320 -0.000 0.000 0.595 172 A C 1.066 178.662 177.584 0.021 0.000 1.505 172 A CA 1.856 53.891 52.037 -0.003 0.000 1.816 172 A CB -0.293 18.687 19.000 -0.034 0.000 1.579 172 A HN 0.783 nan 8.150 nan 0.000 0.691 173 R N -1.635 118.876 120.500 0.018 0.000 3.117 173 R HA 0.503 4.842 4.340 -0.000 0.000 0.137 173 R C 0.001 176.351 176.300 0.083 0.000 0.996 173 R CA -0.034 56.104 56.100 0.063 0.000 0.604 173 R CB 0.265 30.605 30.300 0.066 0.000 1.038 173 R HN 1.038 nan 8.270 nan 0.000 0.389 174 H N -0.523 118.535 119.070 -0.019 0.000 2.834 174 H HA 0.299 4.855 4.556 -0.000 0.000 0.369 174 H C -0.395 174.913 175.328 -0.032 0.000 1.174 174 H CA -0.203 55.827 56.048 -0.030 0.000 1.165 174 H CB 2.345 32.093 29.762 -0.023 0.000 1.820 174 H HN 0.513 nan 8.280 nan 0.000 0.558 175 T N -0.325 114.069 114.554 -0.266 0.000 2.990 175 T HA 0.166 4.516 4.350 -0.000 0.000 0.237 175 T C -0.078 174.422 174.700 -0.332 0.000 1.009 175 T CA 1.163 63.085 62.100 -0.296 0.000 1.195 175 T CB -0.021 68.780 68.868 -0.113 0.000 0.885 175 T HN 0.687 nan 8.240 nan 0.000 0.424 184 A N 0.355 123.039 122.820 -0.227 0.000 2.434 184 A HA 0.377 4.697 4.320 -0.000 0.000 0.686 184 A C 0.323 177.806 177.584 -0.169 0.000 0.139 184 A CA 0.745 52.656 52.037 -0.210 0.000 0.029 184 A CB -2.173 16.655 19.000 -0.287 0.000 3.971 184 A HN 2.904 nan 8.150 nan 0.000 0.548 185 T N 0.481 114.928 114.554 -0.179 0.000 2.937 185 T HA 0.433 4.782 4.350 -0.000 0.000 0.316 185 T C 0.987 175.627 174.700 -0.100 0.000 1.079 185 T CA 0.597 62.553 62.100 -0.239 0.000 1.131 185 T CB 0.461 69.159 68.868 -0.283 0.000 1.000 185 T HN 1.737 nan 8.240 nan 0.000 0.549 186 R N 0.993 121.453 120.500 -0.067 0.000 2.566 186 R HA 0.141 4.481 4.340 -0.000 0.000 0.388 186 R C 0.255 176.683 176.300 0.213 0.000 0.989 186 R CA -0.591 55.544 56.100 0.058 0.000 1.164 186 R CB -0.066 30.235 30.300 0.002 0.000 1.459 186 R HN 0.599 nan 8.270 nan 0.000 0.553 187 W N 0.416 121.719 121.300 0.005 0.000 2.611 187 W HA 0.045 4.705 4.660 0.000 0.000 0.251 187 W C 0.335 176.584 176.519 -0.449 0.000 1.265 187 W CA 0.525 57.750 57.345 -0.199 0.000 1.295 187 W CB -0.323 28.945 29.460 -0.319 0.000 1.129 187 W HN 0.222 nan 8.180 nan 0.000 0.630 188 Y N -1.869 118.643 120.300 0.355 0.000 2.540 188 Y HA 0.265 4.815 4.550 -0.000 0.000 0.257 188 Y C 1.269 177.358 175.900 0.316 0.000 1.090 188 Y CA -0.935 57.352 58.100 0.312 0.000 1.242 188 Y CB -0.182 38.391 38.460 0.189 0.000 1.325 188 Y HN -0.434 nan 8.280 nan 0.000 0.544 189 R N 1.584 122.264 120.500 0.299 0.000 2.643 189 R HA 0.465 4.805 4.340 -0.000 0.000 0.270 189 R C 0.243 176.566 176.300 0.038 0.000 1.061 189 R CA 0.027 56.212 56.100 0.142 0.000 1.107 189 R CB 0.584 30.888 30.300 0.006 0.000 0.999 189 R HN 0.155 nan 8.270 nan 0.000 0.460 190 A N 4.647 127.396 122.820 -0.119 0.000 2.425 190 A HA 0.184 4.504 4.320 -0.000 0.000 0.249 190 A C -1.271 175.886 177.584 -0.712 0.000 1.084 190 A CA -1.331 50.338 52.037 -0.612 0.000 0.781 190 A CB 0.196 18.985 19.000 -0.351 0.000 1.019 190 A HN 0.557 nan 8.150 nan 0.000 0.490 191 P HA -0.221 nan 4.420 nan 0.000 0.216 191 P C 0.674 177.375 177.300 -0.998 0.000 1.150 191 P CA 1.642 64.225 63.100 -0.863 0.000 0.843 191 P CB 0.165 31.340 31.700 -0.875 0.000 0.787 192 E N 0.045 119.680 120.200 -0.940 0.000 2.114 192 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 192 E C 2.241 178.475 176.600 -0.610 0.000 1.008 192 E CA 1.226 57.122 56.400 -0.841 0.000 0.810 192 E CB -0.937 28.596 29.700 -0.279 0.000 0.739 192 E HN 0.349 nan 8.360 nan 0.000 0.456 193 I N 0.021 120.269 120.570 -0.537 0.000 2.162 193 I HA -0.205 3.964 4.170 -0.000 0.000 0.238 193 I C 2.515 178.463 176.117 -0.281 0.000 1.076 193 I CA 0.983 62.052 61.300 -0.384 0.000 1.353 193 I CB -0.267 37.483 38.000 -0.416 0.000 1.063 193 I HN 0.154 nan 8.210 nan 0.000 0.408 194 M N 0.716 120.105 119.600 -0.352 0.000 2.144 194 M HA -0.225 4.255 4.480 -0.000 0.000 0.260 194 M C 1.678 177.830 176.300 -0.246 0.000 1.067 194 M CA 1.943 57.058 55.300 -0.308 0.000 1.095 194 M CB 0.060 32.395 32.600 -0.443 0.000 1.365 194 M HN 0.205 nan 8.290 nan 0.000 0.406 195 L N -0.134 120.860 121.223 -0.382 0.000 2.667 195 L HA 0.148 4.488 4.340 -0.000 0.000 0.232 195 L C -0.023 176.766 176.870 -0.135 0.000 1.138 195 L CA -0.459 54.243 54.840 -0.230 0.000 0.921 195 L CB -0.373 41.538 42.059 -0.246 0.000 1.180 195 L HN 0.305 nan 8.230 nan 0.000 0.487 196 N N 1.134 119.741 118.700 -0.155 0.000 2.580 196 N HA -0.210 4.529 4.740 -0.000 0.000 0.301 196 N C -0.777 174.878 175.510 0.242 0.000 1.276 196 N CA 0.928 54.009 53.050 0.052 0.000 0.711 196 N CB -0.227 38.324 38.487 0.107 0.000 0.978 196 N HN 0.272 nan 8.380 nan 0.000 0.538 197 W N 1.585 122.953 121.300 0.114 0.000 3.154 197 W HA 0.431 5.091 4.660 -0.000 0.000 0.454 197 W C 1.281 177.862 176.519 0.102 0.000 1.488 197 W CA -0.749 56.648 57.345 0.088 0.000 1.275 197 W CB -0.923 28.577 29.460 0.066 0.000 2.277 197 W HN 0.332 nan 8.180 nan 0.000 0.683 198 M N -0.006 119.808 119.600 0.355 0.000 1.898 198 M HA -0.019 4.460 4.480 -0.000 0.000 0.187 198 M C 0.377 176.822 176.300 0.243 0.000 1.235 198 M CA 0.760 56.190 55.300 0.216 0.000 0.836 198 M CB -1.109 31.585 32.600 0.156 0.000 1.128 198 M HN 0.259 nan 8.290 nan 0.000 0.320 199 H N 0.571 119.666 119.070 0.040 0.000 3.064 199 H HA 0.088 4.644 4.556 -0.000 0.000 0.329 199 H C -1.260 174.109 175.328 0.068 0.000 1.020 199 H CA 0.097 56.120 56.048 -0.042 0.000 1.402 199 H CB 0.220 29.962 29.762 -0.033 0.000 1.379 199 H HN 0.669 nan 8.280 nan 0.000 0.594 200 Y N 3.331 123.642 120.300 0.020 0.000 2.345 200 Y HA 0.209 4.759 4.550 -0.000 0.000 0.331 200 Y C -0.231 175.623 175.900 -0.077 0.000 0.959 200 Y CA -2.035 56.064 58.100 -0.002 0.000 1.204 200 Y CB -0.238 38.230 38.460 0.012 0.000 1.135 200 Y HN 0.595 nan 8.280 nan 0.000 0.477 201 N N 2.137 120.927 118.700 0.149 0.000 2.240 201 N HA -0.039 4.701 4.740 -0.000 0.000 0.250 201 N C 0.625 176.152 175.510 0.028 0.000 1.316 201 N CA 0.246 53.326 53.050 0.049 0.000 0.894 201 N CB 0.408 38.907 38.487 0.019 0.000 1.101 201 N HN 0.785 nan 8.380 nan 0.000 0.491 202 Q N -1.803 117.939 119.800 -0.098 0.000 2.226 202 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 202 Q C 1.517 177.401 176.000 -0.194 0.000 0.975 202 Q CA 1.749 57.386 55.803 -0.278 0.000 0.866 202 Q CB -0.576 27.752 28.738 -0.683 0.000 0.915 202 Q HN 0.918 nan 8.270 nan 0.000 0.440 203 T N -1.206 113.307 114.554 -0.068 0.000 2.996 203 T HA -0.126 4.224 4.350 -0.000 0.000 0.271 203 T C 1.937 176.695 174.700 0.097 0.000 1.126 203 T CA 1.137 63.260 62.100 0.039 0.000 1.103 203 T CB -0.800 68.112 68.868 0.073 0.000 0.870 203 T HN 0.250 nan 8.240 nan 0.000 0.528 204 V N 0.633 120.577 119.914 0.050 0.000 2.380 204 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 204 V C 2.244 178.426 176.094 0.146 0.000 1.063 204 V CA 2.130 64.453 62.300 0.039 0.000 1.055 204 V CB -0.950 30.800 31.823 -0.120 0.000 0.657 204 V HN 0.341 nan 8.190 nan 0.000 0.455 205 D N 0.474 120.971 120.400 0.163 0.000 2.178 205 D HA -0.072 4.568 4.640 -0.000 0.000 0.202 205 D C 2.203 178.603 176.300 0.167 0.000 0.974 205 D CA 1.323 55.434 54.000 0.184 0.000 0.841 205 D CB -0.135 40.823 40.800 0.264 0.000 0.953 205 D HN 0.418 nan 8.370 nan 0.000 0.478 206 I N 0.566 121.247 120.570 0.185 0.000 2.252 206 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 206 I C 2.393 178.596 176.117 0.143 0.000 1.102 206 I CA 0.651 62.037 61.300 0.145 0.000 1.385 206 I CB -1.140 36.947 38.000 0.144 0.000 1.064 206 I HN 0.280 nan 8.210 nan 0.000 0.414 207 W N 2.272 123.616 121.300 0.073 0.000 2.318 207 W HA -0.282 4.377 4.660 -0.001 0.000 0.313 207 W C 2.506 179.096 176.519 0.119 0.000 1.221 207 W CA 2.138 59.538 57.345 0.091 0.000 1.266 207 W CB -0.367 29.126 29.460 0.055 0.000 1.150 207 W HN 0.114 nan 8.180 nan 0.000 0.496 208 S N 0.862 116.688 115.700 0.210 0.000 2.356 208 S HA -0.198 4.272 4.470 -0.000 0.000 0.223 208 S C 1.853 176.482 174.600 0.048 0.000 1.032 208 S CA 1.846 60.146 58.200 0.168 0.000 1.005 208 S CB -0.895 62.410 63.200 0.176 0.000 0.867 208 S HN 0.158 nan 8.310 nan 0.000 0.449 209 V N 1.983 121.905 119.914 0.013 0.000 2.332 209 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 209 V C 2.638 178.707 176.094 -0.042 0.000 1.055 209 V CA 1.940 64.230 62.300 -0.017 0.000 1.038 209 V CB -1.694 30.123 31.823 -0.010 0.000 0.651 209 V HN 0.590 nan 8.190 nan 0.000 0.450 210 G N -0.830 107.908 108.800 -0.104 0.000 2.459 210 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 210 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 210 G C 1.747 176.531 174.900 -0.194 0.000 1.183 210 G CA 1.414 46.406 45.100 -0.180 0.000 0.776 210 G HN 0.547 nan 8.290 nan 0.000 0.552 211 C N 0.596 119.772 119.300 -0.206 0.000 2.413 211 C HA -0.031 4.429 4.460 -0.000 0.000 0.276 211 C C 2.866 177.875 174.990 0.032 0.000 1.236 211 C CA 0.670 59.620 59.018 -0.114 0.000 1.735 211 C CB -1.126 26.635 27.740 0.035 0.000 2.031 211 C HN 0.476 nan 8.230 nan 0.000 0.474 212 I N 0.519 121.156 120.570 0.112 0.000 2.142 212 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 212 I C 2.701 178.829 176.117 0.018 0.000 1.078 212 I CA 1.960 63.314 61.300 0.090 0.000 1.343 212 I CB -0.646 37.358 38.000 0.007 0.000 1.046 212 I HN 0.373 nan 8.210 nan 0.000 0.405 213 M N 1.129 120.718 119.600 -0.018 0.000 2.080 213 M HA -0.244 4.235 4.480 -0.000 0.000 0.260 213 M C 2.428 178.669 176.300 -0.097 0.000 1.068 213 M CA 2.369 57.651 55.300 -0.031 0.000 1.109 213 M CB -0.167 32.412 32.600 -0.034 0.000 1.342 213 M HN 0.275 nan 8.290 nan 0.000 0.405 214 A N -0.223 122.499 122.820 -0.163 0.000 1.933 214 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 214 A C 1.907 179.453 177.584 -0.063 0.000 1.175 214 A CA 2.086 54.001 52.037 -0.204 0.000 0.628 214 A CB -0.890 17.998 19.000 -0.186 0.000 0.814 214 A HN 0.748 nan 8.150 nan 0.000 0.444 215 E N -0.065 120.115 120.200 -0.033 0.000 2.072 215 E HA -0.112 4.237 4.350 -0.000 0.000 0.191 215 E C 1.831 178.443 176.600 0.020 0.000 0.985 215 E CA 0.960 57.364 56.400 0.007 0.000 0.801 215 E CB -0.223 29.523 29.700 0.077 0.000 0.750 215 E HN 0.613 nan 8.360 nan 0.000 0.452 216 L N 0.517 121.753 121.223 0.021 0.000 2.201 216 L HA -0.134 4.205 4.340 -0.000 0.000 0.212 216 L C 2.380 179.272 176.870 0.037 0.000 1.105 216 L CA 0.567 55.429 54.840 0.037 0.000 0.775 216 L CB -0.235 41.853 42.059 0.049 0.000 0.913 216 L HN 0.289 nan 8.230 nan 0.000 0.440 217 L N -0.637 120.592 121.223 0.011 0.000 2.127 217 L HA -0.103 4.237 4.340 -0.000 0.000 0.203 217 L C 2.610 179.502 176.870 0.037 0.000 1.080 217 L CA 1.712 56.559 54.840 0.012 0.000 0.768 217 L CB -0.384 41.639 42.059 -0.059 0.000 0.924 217 L HN 0.389 nan 8.230 nan 0.000 0.444 218 T N -4.733 109.847 114.554 0.044 0.000 3.044 218 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 218 T C 1.515 176.224 174.700 0.014 0.000 1.081 218 T CA 0.542 62.667 62.100 0.042 0.000 1.040 218 T CB 0.719 69.621 68.868 0.057 0.000 0.962 218 T HN 0.424 nan 8.240 nan 0.000 0.506 219 G N 2.553 111.362 108.800 0.016 0.000 2.212 219 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.266 219 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.266 219 G C 0.198 175.096 174.900 -0.003 0.000 0.978 219 G CA 0.396 45.504 45.100 0.013 0.000 0.632 219 G HN 1.002 nan 8.290 nan 0.000 0.537 220 R N -0.325 120.158 120.500 -0.028 0.000 2.854 220 R HA 0.691 5.030 4.340 -0.000 0.000 0.271 220 R C -0.691 175.549 176.300 -0.100 0.000 0.996 220 R CA -0.458 55.604 56.100 -0.063 0.000 0.961 220 R CB 0.824 31.072 30.300 -0.088 0.000 1.182 220 R HN 0.013 nan 8.270 nan 0.000 0.479 221 T N 2.638 117.100 114.554 -0.153 0.000 2.888 221 T HA 0.017 4.367 4.350 -0.000 0.000 0.301 221 T C 1.270 175.760 174.700 -0.350 0.000 1.001 221 T CA -0.360 61.599 62.100 -0.237 0.000 1.147 221 T CB 0.688 69.306 68.868 -0.416 0.000 0.931 221 T HN 0.531 nan 8.240 nan 0.000 0.541 222 L N 3.762 124.730 121.223 -0.425 0.000 1.994 222 L HA 0.157 4.497 4.340 -0.000 0.000 0.208 222 L C 0.291 176.662 176.870 -0.831 0.000 1.071 222 L CA 1.888 56.312 54.840 -0.694 0.000 0.745 222 L CB -0.179 41.332 42.059 -0.913 0.000 0.892 222 L HN 0.614 nan 8.230 nan 0.000 0.431 223 F N 1.104 120.871 119.950 -0.305 0.000 2.531 223 F HA 0.404 4.931 4.527 -0.001 0.000 0.333 223 F C -2.116 173.358 175.800 -0.542 0.000 1.292 223 F CA -2.509 55.314 58.000 -0.295 0.000 1.184 223 F CB 0.104 39.029 39.000 -0.124 0.000 1.426 223 F HN 0.037 nan 8.300 nan 0.000 0.559 224 P HA 0.142 nan 4.420 nan 0.000 0.230 224 P C 0.659 177.672 177.300 -0.478 0.000 1.791 224 P CA 0.339 62.678 63.100 -1.269 0.000 1.020 224 P CB 0.383 31.387 31.700 -1.159 0.000 1.977 225 G N 1.600 110.308 108.800 -0.154 0.000 2.684 225 G HA2 0.241 4.201 3.960 -0.000 0.000 0.255 225 G HA3 0.241 4.201 3.960 -0.000 0.000 0.255 225 G C 1.076 176.125 174.900 0.247 0.000 1.219 225 G CA 0.050 45.198 45.100 0.080 0.000 0.901 225 G HN 0.331 nan 8.290 nan 0.000 0.548 226 T N -2.020 112.639 114.554 0.175 0.000 3.031 226 T HA 0.144 4.494 4.350 -0.000 0.000 0.236 226 T C 0.814 175.617 174.700 0.171 0.000 1.005 226 T CA 1.146 63.357 62.100 0.184 0.000 1.230 226 T CB -0.297 68.640 68.868 0.115 0.000 0.913 226 T HN 0.693 nan 8.240 nan 0.000 0.419 227 D N -0.694 119.788 120.400 0.137 0.000 2.666 227 D HA 0.331 4.971 4.640 -0.000 0.000 0.252 227 D C 1.029 177.440 176.300 0.184 0.000 1.143 227 D CA -0.737 53.351 54.000 0.146 0.000 1.096 227 D CB 0.282 41.142 40.800 0.101 0.000 1.260 227 D HN 0.001 nan 8.370 nan 0.000 0.633 228 H N -0.993 118.088 119.070 0.017 0.000 2.290 228 H HA -0.062 4.494 4.556 -0.000 0.000 0.298 228 H C 1.836 177.178 175.328 0.023 0.000 1.087 228 H CA 2.296 58.346 56.048 0.002 0.000 1.291 228 H CB -0.516 29.227 29.762 -0.030 0.000 1.369 228 H HN 0.529 nan 8.280 nan 0.000 0.492 229 I N -1.849 118.812 120.570 0.150 0.000 2.394 229 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 229 I C 1.926 178.096 176.117 0.088 0.000 1.136 229 I CA 1.932 63.316 61.300 0.139 0.000 1.425 229 I CB -0.218 37.882 38.000 0.167 0.000 1.079 229 I HN 0.025 nan 8.210 nan 0.000 0.425 230 D N 0.872 121.318 120.400 0.076 0.000 2.117 230 D HA -0.253 4.386 4.640 -0.000 0.000 0.197 230 D C 2.223 178.539 176.300 0.027 0.000 0.987 230 D CA 1.357 55.389 54.000 0.054 0.000 0.829 230 D CB 0.052 40.892 40.800 0.067 0.000 0.961 230 D HN 0.412 nan 8.370 nan 0.000 0.460 231 Q N -0.115 119.697 119.800 0.020 0.000 2.002 231 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 231 Q C 2.052 177.989 176.000 -0.105 0.000 0.988 231 Q CA 1.287 57.073 55.803 -0.027 0.000 0.843 231 Q CB -0.665 28.043 28.738 -0.050 0.000 0.908 231 Q HN 0.381 nan 8.270 nan 0.000 0.420 232 L N 0.759 121.925 121.223 -0.094 0.000 2.079 232 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 232 L C 2.186 179.012 176.870 -0.074 0.000 1.081 232 L CA 2.078 56.858 54.840 -0.099 0.000 0.752 232 L CB -0.576 41.478 42.059 -0.008 0.000 0.896 232 L HN 0.266 nan 8.230 nan 0.000 0.433 233 K N -0.604 119.779 120.400 -0.029 0.000 2.002 233 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 233 K C 2.108 178.688 176.600 -0.033 0.000 1.048 233 K CA 1.949 58.226 56.287 -0.017 0.000 0.930 233 K CB -0.305 32.201 32.500 0.009 0.000 0.714 233 K HN 0.395 nan 8.250 nan 0.000 0.438 234 L N 0.896 122.097 121.223 -0.036 0.000 2.043 234 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 234 L C 2.433 179.245 176.870 -0.096 0.000 1.075 234 L CA 1.329 56.170 54.840 0.001 0.000 0.752 234 L CB -0.443 41.660 42.059 0.074 0.000 0.891 234 L HN 0.287 nan 8.230 nan 0.000 0.432 235 I N -0.535 119.795 120.570 -0.400 0.000 2.233 235 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 235 I C 2.355 178.393 176.117 -0.131 0.000 1.093 235 I CA 1.034 61.975 61.300 -0.599 0.000 1.380 235 I CB -0.270 37.371 38.000 -0.597 0.000 1.067 235 I HN 0.185 nan 8.210 nan 0.000 0.413 236 L N 1.054 122.228 121.223 -0.082 0.000 2.191 236 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 236 L C 2.731 179.621 176.870 0.033 0.000 1.103 236 L CA 1.126 55.965 54.840 -0.002 0.000 0.769 236 L CB -0.782 41.268 42.059 -0.015 0.000 0.908 236 L HN 0.384 nan 8.230 nan 0.000 0.438 237 R N 0.599 121.116 120.500 0.028 0.000 2.235 237 R HA -0.147 4.193 4.340 -0.000 0.000 0.213 237 R C 1.973 178.316 176.300 0.072 0.000 1.059 237 R CA 1.101 57.227 56.100 0.042 0.000 0.997 237 R CB -0.019 30.300 30.300 0.031 0.000 0.884 237 R HN 0.324 nan 8.270 nan 0.000 0.462 238 L N 0.391 121.690 121.223 0.126 0.000 2.356 238 L HA 0.058 4.398 4.340 -0.000 0.000 0.193 238 L C 2.087 179.110 176.870 0.254 0.000 1.087 238 L CA 0.755 55.688 54.840 0.154 0.000 0.817 238 L CB 0.273 42.463 42.059 0.218 0.000 1.035 238 L HN 0.041 nan 8.230 nan 0.000 0.482 239 V N -1.217 118.877 119.914 0.299 0.000 3.306 239 V HA 0.483 4.603 4.120 -0.000 0.000 0.264 239 V C 1.004 177.219 176.094 0.202 0.000 1.149 239 V CA 0.420 62.919 62.300 0.332 0.000 1.143 239 V CB -1.459 30.596 31.823 0.387 0.000 0.767 239 V HN 0.721 nan 8.190 nan 0.000 0.476 240 G N 0.654 109.539 108.800 0.141 0.000 2.707 240 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 240 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 240 G C -0.238 174.702 174.900 0.066 0.000 1.315 240 G CA -0.226 44.928 45.100 0.091 0.000 0.832 240 G HN 1.378 nan 8.290 nan 0.000 0.573 241 T N -0.070 114.507 114.554 0.038 0.000 2.849 241 T HA 0.712 5.062 4.350 -0.000 0.000 0.284 241 T C -1.672 173.042 174.700 0.024 0.000 1.004 241 T CA -0.471 61.642 62.100 0.021 0.000 1.021 241 T CB 1.722 70.587 68.868 -0.005 0.000 1.013 241 T HN 0.779 nan 8.240 nan 0.000 0.527 242 P HA 0.317 nan 4.420 nan 0.000 0.275 242 P C 0.482 177.767 177.300 -0.024 0.000 1.227 242 P CA -0.293 62.804 63.100 -0.005 0.000 0.781 242 P CB 0.741 32.418 31.700 -0.038 0.000 0.906 243 G N 1.121 109.910 108.800 -0.019 0.000 2.516 243 G HA2 0.340 4.300 3.960 -0.000 0.000 0.276 243 G HA3 0.340 4.300 3.960 -0.000 0.000 0.276 243 G C 1.074 175.948 174.900 -0.043 0.000 1.390 243 G CA 0.035 45.121 45.100 -0.023 0.000 1.050 243 G HN 0.495 nan 8.290 nan 0.000 0.519 244 A N -1.433 121.365 122.820 -0.038 0.000 2.016 244 A HA 0.092 4.411 4.320 -0.000 0.000 0.217 244 A C 2.019 179.572 177.584 -0.052 0.000 1.162 244 A CA 1.682 53.691 52.037 -0.047 0.000 0.662 244 A CB -0.358 18.620 19.000 -0.035 0.000 0.812 244 A HN 0.715 nan 8.150 nan 0.000 0.450 245 E N -0.661 119.516 120.200 -0.038 0.000 2.023 245 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 245 E C 1.932 178.501 176.600 -0.052 0.000 1.003 245 E CA 1.477 57.857 56.400 -0.033 0.000 0.809 245 E CB -0.230 29.460 29.700 -0.015 0.000 0.755 245 E HN 0.490 nan 8.360 nan 0.000 0.449 246 L N 0.972 122.158 121.223 -0.061 0.000 2.056 246 L HA -0.127 4.212 4.340 -0.000 0.000 0.207 246 L C 2.080 178.834 176.870 -0.192 0.000 1.078 246 L CA 1.387 56.168 54.840 -0.099 0.000 0.749 246 L CB -0.399 41.614 42.059 -0.076 0.000 0.901 246 L HN 0.128 nan 8.230 nan 0.000 0.433 247 L N -0.294 120.818 121.223 -0.185 0.000 2.012 247 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 247 L C 2.611 179.367 176.870 -0.190 0.000 1.073 247 L CA 1.908 56.611 54.840 -0.228 0.000 0.748 247 L CB -0.657 41.306 42.059 -0.159 0.000 0.891 247 L HN 0.301 nan 8.230 nan 0.000 0.431 248 K N 0.402 120.728 120.400 -0.124 0.000 2.280 248 K HA -0.176 4.144 4.320 -0.000 0.000 0.202 248 K C 1.932 178.479 176.600 -0.089 0.000 1.047 248 K CA 1.232 57.464 56.287 -0.091 0.000 0.942 248 K CB 0.126 32.590 32.500 -0.060 0.000 0.739 248 K HN 0.237 nan 8.250 nan 0.000 0.457 249 K N 0.208 120.547 120.400 -0.102 0.000 2.365 249 K HA 0.085 4.404 4.320 -0.000 0.000 0.197 249 K C 0.257 176.799 176.600 -0.097 0.000 1.042 249 K CA 0.202 56.445 56.287 -0.073 0.000 0.987 249 K CB 0.236 32.710 32.500 -0.043 0.000 0.779 249 K HN 0.166 nan 8.250 nan 0.000 0.484 250 I N 3.217 123.663 120.570 -0.205 0.000 2.453 250 I HA -0.074 4.096 4.170 -0.000 0.000 0.300 250 I C 0.745 176.784 176.117 -0.129 0.000 1.159 250 I CA 0.074 61.218 61.300 -0.260 0.000 1.379 250 I CB 0.198 37.846 38.000 -0.587 0.000 1.460 250 I HN 0.057 nan 8.210 nan 0.000 0.601 251 S N 2.714 118.387 115.700 -0.044 0.000 3.122 251 S HA 0.110 4.580 4.470 -0.000 0.000 0.249 251 S C 0.442 175.042 174.600 -0.001 0.000 1.334 251 S CA -0.474 57.712 58.200 -0.024 0.000 1.251 251 S CB 0.162 63.356 63.200 -0.010 0.000 1.034 251 S HN 0.616 nan 8.310 nan 0.000 0.478 252 S N 1.257 116.952 115.700 -0.009 0.000 3.339 252 S HA 0.583 5.052 4.470 -0.000 0.000 0.221 252 S C 0.670 175.279 174.600 0.015 0.000 1.059 252 S CA 0.157 58.378 58.200 0.034 0.000 1.365 252 S CB 0.823 64.080 63.200 0.095 0.000 1.065 252 S HN 0.793 nan 8.310 nan 0.000 0.618 253 E N -0.547 119.673 120.200 0.034 0.000 3.323 253 E HA 0.114 4.464 4.350 -0.000 0.000 0.269 253 E C 1.656 178.287 176.600 0.050 0.000 1.177 253 E CA 0.518 56.934 56.400 0.027 0.000 1.790 253 E CB -0.577 29.139 29.700 0.028 0.000 2.303 253 E HN 0.452 nan 8.360 nan 0.000 0.920 254 S N 2.018 117.759 115.700 0.068 0.000 2.372 254 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 254 S C 2.314 177.006 174.600 0.153 0.000 1.044 254 S CA 1.599 59.854 58.200 0.091 0.000 1.050 254 S CB -0.877 62.364 63.200 0.068 0.000 0.901 254 S HN 0.536 nan 8.310 nan 0.000 0.447 255 A N 2.093 125.022 122.820 0.182 0.000 1.940 255 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 255 A C 2.345 180.067 177.584 0.231 0.000 1.176 255 A CA 1.648 53.869 52.037 0.306 0.000 0.631 255 A CB -0.749 18.525 19.000 0.457 0.000 0.814 255 A HN 0.597 nan 8.150 nan 0.000 0.446 256 R N -0.326 120.208 120.500 0.057 0.000 2.062 256 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 256 R C 1.813 178.112 176.300 -0.001 0.000 1.136 256 R CA 1.467 57.529 56.100 -0.062 0.000 0.948 256 R CB -0.322 29.910 30.300 -0.113 0.000 0.845 256 R HN 0.547 nan 8.270 nan 0.000 0.430 257 N N -0.078 118.644 118.700 0.038 0.000 2.272 257 N HA -0.224 4.516 4.740 -0.000 0.000 0.185 257 N C 1.516 177.073 175.510 0.080 0.000 1.014 257 N CA 1.241 54.317 53.050 0.044 0.000 0.870 257 N CB -0.263 38.255 38.487 0.052 0.000 0.975 257 N HN 0.375 nan 8.380 nan 0.000 0.433 258 Y N 1.061 121.377 120.300 0.028 0.000 2.269 258 Y HA 0.027 4.577 4.550 0.000 0.000 0.294 258 Y C 2.287 178.214 175.900 0.045 0.000 1.120 258 Y CA 0.422 58.547 58.100 0.041 0.000 1.159 258 Y CB -0.448 38.049 38.460 0.063 0.000 1.024 258 Y HN -0.155 nan 8.280 nan 0.000 0.532 259 I N 1.775 122.285 120.570 -0.101 0.000 2.163 259 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 259 I C 2.465 178.460 176.117 -0.204 0.000 1.085 259 I CA 2.301 63.494 61.300 -0.179 0.000 1.347 259 I CB -0.779 37.261 38.000 0.067 0.000 1.044 259 I HN 0.589 nan 8.210 nan 0.000 0.408 260 Q N -0.335 119.387 119.800 -0.130 0.000 2.437 260 Q HA -0.134 4.206 4.340 -0.000 0.000 0.210 260 Q C 2.039 177.971 176.000 -0.113 0.000 0.972 260 Q CA 1.403 57.143 55.803 -0.106 0.000 0.903 260 Q CB -0.780 27.912 28.738 -0.077 0.000 0.967 260 Q HN 0.629 nan 8.270 nan 0.000 0.486 261 S N 1.167 116.773 115.700 -0.157 0.000 2.368 261 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 261 S C 1.059 175.579 174.600 -0.135 0.000 1.029 261 S CA -0.018 58.104 58.200 -0.129 0.000 0.988 261 S CB -0.676 62.446 63.200 -0.131 0.000 0.838 261 S HN 0.361 nan 8.310 nan 0.000 0.462 262 L N 2.231 123.332 121.223 -0.204 0.000 2.489 262 L HA 0.105 4.445 4.340 -0.000 0.000 0.285 262 L C 0.578 177.397 176.870 -0.085 0.000 1.259 262 L CA -0.114 54.637 54.840 -0.149 0.000 0.828 262 L CB -0.330 41.624 42.059 -0.175 0.000 1.094 262 L HN 0.185 nan 8.230 nan 0.000 0.524 263 T N 1.237 115.756 114.554 -0.057 0.000 2.870 263 T HA 0.099 4.448 4.350 -0.000 0.000 0.300 263 T C 0.030 174.712 174.700 -0.031 0.000 0.989 263 T CA -0.595 61.483 62.100 -0.036 0.000 1.139 263 T CB 0.417 69.272 68.868 -0.023 0.000 0.920 263 T HN 0.415 nan 8.240 nan 0.000 0.537 264 Q N 2.453 122.238 119.800 -0.025 0.000 2.361 264 Q HA 0.317 4.657 4.340 -0.000 0.000 0.276 264 Q C -0.270 175.726 176.000 -0.007 0.000 1.022 264 Q CA 0.485 56.278 55.803 -0.017 0.000 0.898 264 Q CB 0.457 29.186 28.738 -0.014 0.000 1.246 264 Q HN 0.591 nan 8.270 nan 0.000 0.410 265 M N 2.846 122.448 119.600 0.002 0.000 2.470 265 M HA 0.440 4.920 4.480 -0.000 0.000 0.285 265 M C -2.488 173.828 176.300 0.026 0.000 1.213 265 M CA -1.949 53.359 55.300 0.013 0.000 0.901 265 M CB 2.656 35.265 32.600 0.014 0.000 1.718 265 M HN 0.437 nan 8.290 nan 0.000 0.469 266 P HA 0.266 nan 4.420 nan 0.000 0.281 266 P C -1.608 175.733 177.300 0.068 0.000 1.264 266 P CA -0.576 62.550 63.100 0.043 0.000 0.824 266 P CB 1.081 32.802 31.700 0.035 0.000 1.092 267 K N 1.914 122.367 120.400 0.088 0.000 2.270 267 K HA 0.262 4.582 4.320 -0.000 0.000 0.276 267 K C 0.249 176.937 176.600 0.146 0.000 1.023 267 K CA -0.347 56.026 56.287 0.142 0.000 0.955 267 K CB 0.293 32.880 32.500 0.146 0.000 0.975 267 K HN 0.391 nan 8.250 nan 0.000 0.471 268 M N 2.256 121.965 119.600 0.182 0.000 2.197 268 M HA 0.063 4.543 4.480 -0.000 0.000 0.305 268 M C 0.320 176.756 176.300 0.226 0.000 1.162 268 M CA -0.489 54.891 55.300 0.133 0.000 1.099 268 M CB 0.349 32.975 32.600 0.043 0.000 1.430 268 M HN 0.613 nan 8.290 nan 0.000 0.481 269 N N 0.400 119.192 118.700 0.152 0.000 2.482 269 N HA 0.137 4.877 4.740 -0.000 0.000 0.242 269 N C 0.094 175.752 175.510 0.245 0.000 1.100 269 N CA -0.029 53.134 53.050 0.188 0.000 0.946 269 N CB 0.033 38.578 38.487 0.096 0.000 1.227 269 N HN 0.429 nan 8.380 nan 0.000 0.508 270 F N 2.343 122.331 119.950 0.064 0.000 2.141 270 F HA -0.295 4.232 4.527 -0.001 0.000 0.300 270 F C 2.295 178.192 175.800 0.161 0.000 1.079 270 F CA 1.482 59.572 58.000 0.151 0.000 1.264 270 F CB -0.947 38.181 39.000 0.214 0.000 1.011 270 F HN 0.655 nan 8.300 nan 0.000 0.487 271 A N 0.808 123.795 122.820 0.279 0.000 1.883 271 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 271 A C 1.881 179.519 177.584 0.090 0.000 1.186 271 A CA 2.118 54.255 52.037 0.166 0.000 0.624 271 A CB -1.042 18.022 19.000 0.108 0.000 0.822 271 A HN 0.544 nan 8.150 nan 0.000 0.444 272 N N -0.529 118.196 118.700 0.041 0.000 2.422 272 N HA 0.023 4.763 4.740 -0.000 0.000 0.181 272 N C 0.923 176.368 175.510 -0.108 0.000 1.080 272 N CA 1.170 54.209 53.050 -0.018 0.000 0.893 272 N CB -0.414 38.063 38.487 -0.016 0.000 0.973 272 N HN 0.208 nan 8.380 nan 0.000 0.456 273 V N -0.605 119.186 119.914 -0.204 0.000 2.407 273 V HA 0.043 4.163 4.120 -0.000 0.000 0.245 273 V C 0.198 175.901 176.094 -0.653 0.000 1.041 273 V CA 0.988 62.986 62.300 -0.504 0.000 1.040 273 V CB -0.661 30.662 31.823 -0.834 0.000 0.671 273 V HN 0.141 nan 8.190 nan 0.000 0.455 274 F N 1.769 121.654 119.950 -0.108 0.000 2.753 274 F HA 0.428 4.955 4.527 0.000 0.000 0.314 274 F C 0.732 176.497 175.800 -0.058 0.000 1.215 274 F CA -1.246 56.696 58.000 -0.096 0.000 1.243 274 F CB -0.629 38.312 39.000 -0.099 0.000 1.400 274 F HN 0.063 nan 8.300 nan 0.000 0.548 275 I N 0.307 120.884 120.570 0.012 0.000 2.943 275 I HA 0.270 4.440 4.170 -0.000 0.000 0.296 275 I C 0.854 176.992 176.117 0.035 0.000 1.220 275 I CA 0.267 61.576 61.300 0.014 0.000 1.409 275 I CB -0.567 37.421 38.000 -0.019 0.000 1.374 275 I HN 0.621 nan 8.210 nan 0.000 0.545 276 G N 3.864 112.686 108.800 0.037 0.000 2.883 276 G HA2 0.292 4.252 3.960 -0.000 0.000 0.219 276 G HA3 0.292 4.252 3.960 -0.000 0.000 0.219 276 G C -0.297 174.628 174.900 0.041 0.000 0.908 276 G CA -0.155 44.964 45.100 0.032 0.000 0.978 276 G HN 2.138 nan 8.290 nan 0.000 0.365 277 A N 2.984 125.824 122.820 0.033 0.000 2.562 277 A HA 0.649 4.969 4.320 -0.000 0.000 0.305 277 A C -0.001 177.576 177.584 -0.011 0.000 1.059 277 A CA -0.010 52.036 52.037 0.015 0.000 0.835 277 A CB 0.764 19.775 19.000 0.019 0.000 1.299 277 A HN 1.843 nan 8.150 nan 0.000 0.392 278 N N 2.613 121.308 118.700 -0.009 0.000 1.920 278 N HA -0.082 4.658 4.740 -0.000 0.000 0.307 278 N C -1.523 173.946 175.510 -0.070 0.000 1.305 278 N CA -0.083 52.960 53.050 -0.010 0.000 0.800 278 N CB 0.759 39.275 38.487 0.048 0.000 1.035 278 N HN 0.299 nan 8.380 nan 0.000 0.498 279 P HA -0.116 nan 4.420 nan 0.000 0.218 279 P C 1.486 178.743 177.300 -0.071 0.000 1.148 279 P CA 1.041 64.121 63.100 -0.033 0.000 0.822 279 P CB 0.219 31.917 31.700 -0.003 0.000 0.784 280 L N -1.602 119.580 121.223 -0.068 0.000 2.201 280 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 280 L C 2.376 179.002 176.870 -0.407 0.000 1.105 280 L CA 1.200 56.011 54.840 -0.048 0.000 0.775 280 L CB -0.969 41.158 42.059 0.113 0.000 0.913 280 L HN -0.021 nan 8.230 nan 0.000 0.440 281 A N -0.105 122.297 122.820 -0.697 0.000 1.855 281 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 281 A C 2.300 179.549 177.584 -0.559 0.000 1.191 281 A CA 1.535 52.942 52.037 -1.050 0.000 0.613 281 A CB -0.792 17.749 19.000 -0.765 0.000 0.829 281 A HN 0.147 nan 8.150 nan 0.000 0.442 282 V N 0.795 120.519 119.914 -0.316 0.000 2.392 282 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 282 V C 2.305 178.334 176.094 -0.107 0.000 1.059 282 V CA 2.501 64.711 62.300 -0.150 0.000 1.051 282 V CB -0.918 30.915 31.823 0.016 0.000 0.658 282 V HN 0.699 nan 8.190 nan 0.000 0.455 283 D N -0.261 120.066 120.400 -0.121 0.000 2.144 283 D HA -0.171 4.468 4.640 -0.000 0.000 0.199 283 D C 1.890 178.107 176.300 -0.138 0.000 0.984 283 D CA 0.996 54.965 54.000 -0.053 0.000 0.834 283 D CB -0.098 40.765 40.800 0.106 0.000 0.955 283 D HN 0.298 nan 8.370 nan 0.000 0.465 284 L N 0.162 121.166 121.223 -0.365 0.000 2.093 284 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 284 L C 2.060 178.796 176.870 -0.222 0.000 1.085 284 L CA 1.295 55.869 54.840 -0.443 0.000 0.755 284 L CB -0.600 41.076 42.059 -0.638 0.000 0.904 284 L HN 0.183 nan 8.230 nan 0.000 0.435 285 L N -0.586 120.519 121.223 -0.196 0.000 2.083 285 L HA -0.217 4.122 4.340 -0.000 0.000 0.209 285 L C 2.415 179.317 176.870 0.053 0.000 1.083 285 L CA 1.466 56.270 54.840 -0.060 0.000 0.752 285 L CB -0.490 41.509 42.059 -0.101 0.000 0.899 285 L HN 0.387 nan 8.230 nan 0.000 0.433 286 E N -0.114 119.986 120.200 -0.167 0.000 2.268 286 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 286 E C 1.812 178.271 176.600 -0.235 0.000 0.995 286 E CA 0.705 56.762 56.400 -0.571 0.000 0.836 286 E CB 0.032 29.330 29.700 -0.671 0.000 0.763 286 E HN 0.510 nan 8.360 nan 0.000 0.491 287 K N -0.134 120.198 120.400 -0.113 0.000 2.361 287 K HA 0.134 4.453 4.320 -0.000 0.000 0.196 287 K C 1.907 178.517 176.600 0.017 0.000 1.039 287 K CA 0.462 56.730 56.287 -0.031 0.000 1.001 287 K CB 0.258 32.755 32.500 -0.005 0.000 0.795 287 K HN 0.111 nan 8.250 nan 0.000 0.495 288 M N 0.194 119.799 119.600 0.007 0.000 2.556 288 M HA 0.083 4.563 4.480 -0.000 0.000 0.264 288 M C 0.750 177.087 176.300 0.062 0.000 1.163 288 M CA 0.655 55.975 55.300 0.035 0.000 1.186 288 M CB 0.269 32.859 32.600 -0.016 0.000 1.321 288 M HN -0.049 nan 8.290 nan 0.000 0.485 289 L N 2.316 123.556 121.223 0.029 0.000 2.480 289 L HA 0.217 4.557 4.340 -0.000 0.000 0.243 289 L C -0.842 176.246 176.870 0.365 0.000 1.315 289 L CA -0.522 54.336 54.840 0.030 0.000 1.231 289 L CB -0.630 41.480 42.059 0.084 0.000 1.444 289 L HN -0.024 nan 8.230 nan 0.000 0.409 290 V N 0.887 121.058 119.914 0.429 0.000 2.628 290 V HA 0.148 4.267 4.120 -0.000 0.000 0.306 290 V C 0.898 177.236 176.094 0.406 0.000 1.045 290 V CA -0.632 61.869 62.300 0.336 0.000 0.905 290 V CB 2.683 34.617 31.823 0.186 0.000 0.997 290 V HN 0.336 nan 8.190 nan 0.000 0.436 291 L N 1.940 123.332 121.223 0.282 0.000 2.046 291 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 291 L C 1.179 178.151 176.870 0.171 0.000 1.077 291 L CA 1.737 56.678 54.840 0.169 0.000 0.747 291 L CB -0.354 41.797 42.059 0.153 0.000 0.896 291 L HN 0.789 nan 8.230 nan 0.000 0.432 292 D N -1.351 119.149 120.400 0.167 0.000 2.338 292 D HA 0.023 4.662 4.640 -0.000 0.000 0.255 292 D C 1.449 177.840 176.300 0.151 0.000 1.237 292 D CA 0.719 54.810 54.000 0.152 0.000 0.883 292 D CB 1.261 42.123 40.800 0.103 0.000 1.087 292 D HN 0.341 nan 8.370 nan 0.000 0.485 293 S N 3.214 119.006 115.700 0.155 0.000 2.359 293 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 293 S C 1.338 176.007 174.600 0.114 0.000 1.035 293 S CA 1.014 59.296 58.200 0.137 0.000 1.018 293 S CB -0.125 63.150 63.200 0.126 0.000 0.876 293 S HN 0.473 nan 8.310 nan 0.000 0.448 294 D N 1.601 122.063 120.400 0.103 0.000 2.203 294 D HA -0.089 4.550 4.640 -0.000 0.000 0.199 294 D C 1.692 178.035 176.300 0.073 0.000 0.997 294 D CA 1.284 55.332 54.000 0.080 0.000 0.863 294 D CB -0.240 40.603 40.800 0.071 0.000 0.928 294 D HN 0.557 nan 8.370 nan 0.000 0.458 295 K N -0.255 120.193 120.400 0.080 0.000 2.387 295 K HA 0.106 4.426 4.320 -0.000 0.000 0.198 295 K C 0.504 177.153 176.600 0.081 0.000 1.022 295 K CA -0.237 56.093 56.287 0.071 0.000 1.128 295 K CB 0.578 33.117 32.500 0.064 0.000 0.853 295 K HN -0.106 nan 8.250 nan 0.000 0.523 296 R N 1.130 121.690 120.500 0.099 0.000 2.457 296 R HA 0.256 4.595 4.340 -0.000 0.000 0.284 296 R C -0.285 176.070 176.300 0.092 0.000 1.024 296 R CA -0.443 55.724 56.100 0.111 0.000 1.025 296 R CB 0.783 31.174 30.300 0.151 0.000 1.063 296 R HN 0.124 nan 8.270 nan 0.000 0.493 297 I N 2.355 122.978 120.570 0.089 0.000 2.892 297 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 297 I C 0.531 176.703 176.117 0.091 0.000 1.205 297 I CA 0.469 61.821 61.300 0.086 0.000 1.409 297 I CB 0.951 39.004 38.000 0.087 0.000 1.367 297 I HN 0.789 nan 8.210 nan 0.000 0.597 298 T N 3.257 117.864 114.554 0.088 0.000 2.884 298 T HA 0.538 4.887 4.350 -0.000 0.000 0.277 298 T C 0.876 175.637 174.700 0.102 0.000 0.976 298 T CA -0.180 61.977 62.100 0.094 0.000 0.956 298 T CB 1.508 70.423 68.868 0.079 0.000 1.113 298 T HN 0.676 nan 8.240 nan 0.000 0.554 299 A N 0.365 123.259 122.820 0.123 0.000 1.897 299 A HA 0.304 4.624 4.320 -0.000 0.000 0.215 299 A C 2.600 180.202 177.584 0.029 0.000 1.181 299 A CA 1.572 53.645 52.037 0.060 0.000 0.620 299 A CB -1.553 17.466 19.000 0.032 0.000 0.821 299 A HN 1.185 nan 8.150 nan 0.000 0.443 300 A N -0.523 122.332 122.820 0.058 0.000 1.858 300 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 300 A C 2.132 179.760 177.584 0.073 0.000 1.190 300 A CA 1.781 53.855 52.037 0.062 0.000 0.617 300 A CB -0.728 18.318 19.000 0.076 0.000 0.827 300 A HN 0.614 nan 8.150 nan 0.000 0.443 301 Q N -0.726 119.124 119.800 0.084 0.000 2.096 301 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 301 Q C 2.384 178.457 176.000 0.121 0.000 0.982 301 Q CA 1.605 57.466 55.803 0.097 0.000 0.850 301 Q CB -0.436 28.360 28.738 0.096 0.000 0.901 301 Q HN 0.697 nan 8.270 nan 0.000 0.422 302 A N 0.556 123.451 122.820 0.125 0.000 1.978 302 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 302 A C 1.955 179.684 177.584 0.242 0.000 1.170 302 A CA 1.133 53.286 52.037 0.193 0.000 0.636 302 A CB -0.560 18.527 19.000 0.145 0.000 0.810 302 A HN 0.319 nan 8.150 nan 0.000 0.448 303 L N -1.241 120.018 121.223 0.059 0.000 2.376 303 L HA -0.053 4.287 4.340 -0.000 0.000 0.219 303 L C 2.673 179.333 176.870 -0.351 0.000 1.133 303 L CA 0.708 55.518 54.840 -0.051 0.000 0.816 303 L CB -0.196 41.816 42.059 -0.077 0.000 0.933 303 L HN 0.417 nan 8.230 nan 0.000 0.449 304 A N -2.204 120.499 122.820 -0.194 0.000 2.095 304 A HA -0.044 4.276 4.320 -0.000 0.000 0.212 304 A C 1.107 178.723 177.584 0.053 0.000 1.162 304 A CA -0.100 51.812 52.037 -0.208 0.000 0.753 304 A CB -0.404 18.630 19.000 0.056 0.000 0.840 304 A HN 0.317 nan 8.150 nan 0.000 0.468 305 H N 0.409 119.530 119.070 0.085 0.000 3.092 305 H HA 0.107 4.663 4.556 -0.000 0.000 0.332 305 H C 1.398 176.773 175.328 0.078 0.000 1.029 305 H CA 0.601 56.704 56.048 0.091 0.000 1.376 305 H CB 0.811 30.637 29.762 0.107 0.000 1.329 305 H HN 0.188 nan 8.280 nan 0.000 0.598 306 A N 5.247 127.961 122.820 -0.176 0.000 2.225 306 A HA -0.212 4.107 4.320 -0.000 0.000 0.215 306 A C 1.885 179.544 177.584 0.125 0.000 1.164 306 A CA 0.956 52.980 52.037 -0.022 0.000 0.710 306 A CB -0.714 18.216 19.000 -0.117 0.000 0.780 306 A HN 0.825 nan 8.150 nan 0.000 0.473 307 Y N -0.306 120.071 120.300 0.129 0.000 2.242 307 Y HA -0.067 4.483 4.550 0.000 0.000 0.291 307 Y C 0.833 176.586 175.900 -0.246 0.000 1.137 307 Y CA 0.847 58.852 58.100 -0.157 0.000 1.181 307 Y CB -0.338 37.847 38.460 -0.457 0.000 0.989 307 Y HN 0.289 nan 8.280 nan 0.000 0.527 308 F N 0.095 120.132 119.950 0.145 0.000 2.701 308 F HA 0.367 4.894 4.527 -0.000 0.000 0.295 308 F C 2.003 177.847 175.800 0.072 0.000 1.165 308 F CA 0.033 58.077 58.000 0.073 0.000 1.399 308 F CB -1.202 37.931 39.000 0.222 0.000 0.996 308 F HN 0.116 nan 8.300 nan 0.000 0.513 309 A N 0.965 123.859 122.820 0.123 0.000 1.896 309 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 309 A C 2.329 179.905 177.584 -0.014 0.000 1.206 309 A CA 2.315 54.398 52.037 0.077 0.000 0.647 309 A CB -0.859 18.153 19.000 0.021 0.000 0.828 309 A HN 0.591 nan 8.150 nan 0.000 0.455 310 Q N -2.766 116.928 119.800 -0.177 0.000 2.488 310 Q HA -0.086 4.254 4.340 -0.000 0.000 0.211 310 Q C 1.079 176.711 176.000 -0.612 0.000 0.967 310 Q CA 1.568 57.123 55.803 -0.414 0.000 0.926 310 Q CB -0.276 28.110 28.738 -0.586 0.000 0.992 310 Q HN 0.761 nan 8.270 nan 0.000 0.506 311 Y N -1.375 118.836 120.300 -0.148 0.000 2.512 311 Y HA 0.214 4.764 4.550 -0.000 0.000 0.268 311 Y C 0.579 176.318 175.900 -0.268 0.000 1.102 311 Y CA -0.688 57.193 58.100 -0.364 0.000 1.261 311 Y CB -0.059 37.927 38.460 -0.789 0.000 1.250 311 Y HN 0.203 nan 8.280 nan 0.000 0.506 312 H N 2.008 121.082 119.070 0.006 0.000 3.038 312 H HA 0.198 4.754 4.556 -0.000 0.000 0.338 312 H C -0.682 174.724 175.328 0.130 0.000 1.041 312 H CA 0.546 56.704 56.048 0.183 0.000 1.394 312 H CB 0.380 30.275 29.762 0.223 0.000 1.357 312 H HN 0.163 nan 8.280 nan 0.000 0.600 313 D N 5.914 126.312 120.400 -0.004 0.000 2.492 313 D HA 0.065 4.705 4.640 -0.000 0.000 0.229 313 D C -2.147 174.107 176.300 -0.075 0.000 1.345 313 D CA -0.982 52.946 54.000 -0.121 0.000 0.912 313 D CB 0.721 41.538 40.800 0.029 0.000 1.526 313 D HN 0.342 nan 8.370 nan 0.000 0.505 314 P HA -0.184 nan 4.420 nan 0.000 0.218 314 P C 0.705 178.028 177.300 0.037 0.000 1.150 314 P CA 1.090 64.175 63.100 -0.025 0.000 0.841 314 P CB 0.561 32.225 31.700 -0.059 0.000 0.784 315 D N -0.443 119.964 120.400 0.012 0.000 2.194 315 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 315 D C 0.945 177.276 176.300 0.052 0.000 0.964 315 D CA 1.010 55.029 54.000 0.031 0.000 0.846 315 D CB -0.369 40.440 40.800 0.014 0.000 0.962 315 D HN 0.214 nan 8.370 nan 0.000 0.490 316 D N 0.697 121.137 120.400 0.068 0.000 2.561 316 D HA 0.030 4.669 4.640 -0.000 0.000 0.232 316 D C -0.566 175.811 176.300 0.129 0.000 1.198 316 D CA 0.029 54.080 54.000 0.084 0.000 0.826 316 D CB -0.140 40.712 40.800 0.087 0.000 0.992 316 D HN 0.049 nan 8.370 nan 0.000 0.490 317 E N 0.712 120.995 120.200 0.139 0.000 3.651 317 E HA 0.227 4.577 4.350 -0.000 0.000 0.220 317 E C -2.347 174.357 176.600 0.173 0.000 1.222 317 E CA -1.604 54.897 56.400 0.167 0.000 1.114 317 E CB 1.062 30.869 29.700 0.177 0.000 1.278 317 E HN 0.203 nan 8.360 nan 0.000 0.412 318 P HA -0.106 nan 4.420 nan 0.000 0.271 318 P C -0.392 177.088 177.300 0.300 0.000 1.228 318 P CA -0.115 63.127 63.100 0.238 0.000 0.797 318 P CB 0.508 32.359 31.700 0.252 0.000 0.914 319 V N -3.845 116.207 119.914 0.230 0.000 3.102 319 V HA 0.896 5.016 4.120 -0.000 0.000 0.312 319 V C -0.405 175.600 176.094 -0.148 0.000 1.135 319 V CA -1.295 61.034 62.300 0.047 0.000 1.022 319 V CB 1.420 33.246 31.823 0.006 0.000 1.056 319 V HN 0.663 nan 8.190 nan 0.000 0.436 320 A N 1.234 123.699 122.820 -0.593 0.000 2.242 320 A HA 0.782 5.102 4.320 -0.000 0.000 0.304 320 A C -0.331 177.149 177.584 -0.174 0.000 1.100 320 A CA -0.432 51.208 52.037 -0.662 0.000 0.860 320 A CB 0.203 18.598 19.000 -1.010 0.000 1.168 320 A HN 1.009 nan 8.150 nan 0.000 0.503 321 D N 0.465 120.843 120.400 -0.036 0.000 2.387 321 D HA 0.473 5.113 4.640 -0.000 0.000 0.251 321 D C -2.457 173.956 176.300 0.188 0.000 1.141 321 D CA -0.949 53.105 54.000 0.088 0.000 0.987 321 D CB 0.074 40.954 40.800 0.133 0.000 1.116 321 D HN 0.327 nan 8.370 nan 0.000 0.491 322 P HA -0.017 nan 4.420 nan 0.000 0.271 322 P C -1.177 176.206 177.300 0.137 0.000 1.220 322 P CA -0.136 63.039 63.100 0.124 0.000 0.768 322 P CB 0.153 31.898 31.700 0.075 0.000 0.848 323 Y N 2.949 123.177 120.300 -0.121 0.000 2.365 323 Y HA 0.157 4.707 4.550 -0.000 0.000 0.340 323 Y C 0.526 176.348 175.900 -0.129 0.000 1.016 323 Y CA -0.746 57.141 58.100 -0.354 0.000 1.196 323 Y CB 0.335 38.570 38.460 -0.375 0.000 1.167 323 Y HN 0.275 nan 8.280 nan 0.000 0.509 324 D N 5.374 125.504 120.400 -0.449 0.000 2.545 324 D HA -0.023 4.617 4.640 -0.000 0.000 0.227 324 D C 0.593 176.638 176.300 -0.426 0.000 1.150 324 D CA 0.381 54.198 54.000 -0.305 0.000 1.046 324 D CB 0.204 40.916 40.800 -0.146 0.000 1.098 324 D HN 0.834 nan 8.370 nan 0.000 0.502 325 Q N 1.094 120.680 119.800 -0.357 0.000 2.466 325 Q HA -0.061 4.279 4.340 -0.000 0.000 0.210 325 Q C 1.415 177.273 176.000 -0.237 0.000 0.961 325 Q CA 0.211 55.849 55.803 -0.275 0.000 0.953 325 Q CB 0.142 28.819 28.738 -0.103 0.000 1.011 325 Q HN 0.425 nan 8.270 nan 0.000 0.516 326 S N -0.345 115.308 115.700 -0.078 0.000 2.493 326 S HA -0.174 4.296 4.470 -0.000 0.000 0.243 326 S C 1.341 175.975 174.600 0.057 0.000 0.991 326 S CA 0.739 58.930 58.200 -0.015 0.000 0.957 326 S CB -0.663 62.555 63.200 0.030 0.000 0.756 326 S HN 0.631 nan 8.310 nan 0.000 0.521 327 F N 1.434 121.460 119.950 0.126 0.000 2.615 327 F HA 0.394 4.921 4.527 -0.000 0.000 0.297 327 F C 1.806 177.794 175.800 0.313 0.000 1.124 327 F CA 0.132 58.304 58.000 0.287 0.000 1.451 327 F CB -0.504 38.799 39.000 0.505 0.000 1.103 327 F HN 0.056 nan 8.300 nan 0.000 0.569 328 E N 1.063 120.830 120.200 -0.721 0.000 2.515 328 E HA -0.101 4.248 4.350 -0.000 0.000 0.201 328 E C 1.807 178.336 176.600 -0.118 0.000 1.071 328 E CA 1.017 57.115 56.400 -0.504 0.000 0.880 328 E CB -0.212 29.142 29.700 -0.577 0.000 0.828 328 E HN 0.675 nan 8.360 nan 0.000 0.540 329 S N -0.901 114.792 115.700 -0.010 0.000 2.554 329 S HA 0.148 4.618 4.470 -0.000 0.000 0.227 329 S C 0.948 175.608 174.600 0.101 0.000 1.050 329 S CA -0.480 57.741 58.200 0.034 0.000 0.927 329 S CB 0.515 63.718 63.200 0.006 0.000 0.859 329 S HN -0.032 nan 8.310 nan 0.000 0.494 330 R N 2.170 122.769 120.500 0.165 0.000 2.590 330 R HA 0.263 4.602 4.340 -0.000 0.000 0.274 330 R C -0.989 175.444 176.300 0.222 0.000 1.061 330 R CA 0.293 56.480 56.100 0.145 0.000 1.081 330 R CB 0.186 30.545 30.300 0.097 0.000 0.984 330 R HN 0.447 nan 8.270 nan 0.000 0.448 331 D N 4.072 124.536 120.400 0.107 0.000 2.349 331 D HA 0.299 4.939 4.640 -0.000 0.000 0.232 331 D C -0.220 176.074 176.300 -0.009 0.000 1.071 331 D CA -0.164 53.915 54.000 0.132 0.000 0.832 331 D CB 1.422 42.270 40.800 0.081 0.000 1.086 331 D HN 0.187 nan 8.370 nan 0.000 0.504 332 L N 1.591 122.792 121.223 -0.038 0.000 2.333 332 L HA 0.494 4.834 4.340 -0.000 0.000 0.263 332 L C 0.161 176.921 176.870 -0.182 0.000 1.014 332 L CA -1.086 53.516 54.840 -0.396 0.000 0.820 332 L CB 1.979 43.242 42.059 -1.326 0.000 1.352 332 L HN 0.101 nan 8.230 nan 0.000 0.421 333 L N 1.341 122.446 121.223 -0.197 0.000 2.452 333 L HA 0.086 4.426 4.340 -0.000 0.000 0.267 333 L C 1.408 178.293 176.870 0.025 0.000 1.188 333 L CA -0.230 54.578 54.840 -0.052 0.000 0.821 333 L CB 0.708 42.724 42.059 -0.071 0.000 1.102 333 L HN 0.595 nan 8.230 nan 0.000 0.470 334 I N 1.240 121.876 120.570 0.111 0.000 2.315 334 I HA -0.294 3.876 4.170 -0.000 0.000 0.251 334 I C 1.848 178.017 176.117 0.088 0.000 1.125 334 I CA 1.726 63.128 61.300 0.170 0.000 1.392 334 I CB -0.408 37.665 38.000 0.122 0.000 1.065 334 I HN 0.769 nan 8.210 nan 0.000 0.424 335 D N -0.020 120.378 120.400 -0.004 0.000 2.234 335 D HA -0.142 4.498 4.640 -0.000 0.000 0.205 335 D C 2.005 178.246 176.300 -0.098 0.000 0.962 335 D CA 1.139 55.101 54.000 -0.064 0.000 0.855 335 D CB -0.005 40.753 40.800 -0.070 0.000 0.951 335 D HN 0.554 nan 8.370 nan 0.000 0.500 336 E N -0.860 119.258 120.200 -0.138 0.000 2.072 336 E HA -0.122 4.227 4.350 -0.000 0.000 0.190 336 E C 2.114 178.584 176.600 -0.217 0.000 0.982 336 E CA 0.553 56.815 56.400 -0.231 0.000 0.803 336 E CB -0.292 29.192 29.700 -0.360 0.000 0.755 336 E HN 0.454 nan 8.360 nan 0.000 0.453 337 W N 1.900 123.142 121.300 -0.098 0.000 2.338 337 W HA -0.185 4.475 4.660 -0.000 0.000 0.304 337 W C 2.539 179.024 176.519 -0.057 0.000 1.212 337 W CA 0.877 58.159 57.345 -0.106 0.000 1.264 337 W CB 0.018 29.487 29.460 0.015 0.000 1.142 337 W HN 0.028 nan 8.180 nan 0.000 0.512 338 K N 0.268 120.716 120.400 0.081 0.000 2.032 338 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 338 K C 2.054 178.593 176.600 -0.102 0.000 1.048 338 K CA 2.011 58.083 56.287 -0.359 0.000 0.927 338 K CB -0.378 31.728 32.500 -0.656 0.000 0.712 338 K HN -0.077 nan 8.250 nan 0.000 0.441 339 S N 1.079 116.746 115.700 -0.056 0.000 2.382 339 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 339 S C 1.811 176.468 174.600 0.095 0.000 1.027 339 S CA 1.159 59.367 58.200 0.013 0.000 0.991 339 S CB -0.214 62.958 63.200 -0.047 0.000 0.823 339 S HN 0.264 nan 8.310 nan 0.000 0.469 340 L N 1.095 122.339 121.223 0.035 0.000 2.141 340 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 340 L C 2.571 179.624 176.870 0.305 0.000 1.094 340 L CA 1.107 55.979 54.840 0.054 0.000 0.763 340 L CB -1.182 40.691 42.059 -0.310 0.000 0.908 340 L HN 0.312 nan 8.230 nan 0.000 0.437 341 T N -1.343 113.459 114.554 0.414 0.000 2.788 341 T HA -0.232 4.118 4.350 -0.000 0.000 0.268 341 T C 1.696 176.639 174.700 0.404 0.000 1.044 341 T CA 1.234 63.673 62.100 0.565 0.000 1.139 341 T CB -0.346 68.993 68.868 0.786 0.000 0.867 341 T HN 0.256 nan 8.240 nan 0.000 0.454 342 Y N 2.411 122.785 120.300 0.124 0.000 2.114 342 Y HA -0.153 4.397 4.550 -0.000 0.000 0.284 342 Y C 1.975 177.808 175.900 -0.112 0.000 1.143 342 Y CA 1.363 59.288 58.100 -0.291 0.000 1.135 342 Y CB -0.593 37.614 38.460 -0.421 0.000 0.980 342 Y HN 0.123 nan 8.280 nan 0.000 0.499 343 D N -0.037 120.379 120.400 0.028 0.000 2.123 343 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 343 D C 2.025 178.325 176.300 -0.001 0.000 0.992 343 D CA 1.672 55.660 54.000 -0.021 0.000 0.833 343 D CB -0.281 40.560 40.800 0.068 0.000 0.954 343 D HN 0.322 nan 8.370 nan 0.000 0.455 344 E N -0.163 120.099 120.200 0.103 0.000 2.204 344 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 344 E C 1.964 178.612 176.600 0.080 0.000 0.989 344 E CA 0.203 56.675 56.400 0.120 0.000 0.824 344 E CB -0.011 29.789 29.700 0.167 0.000 0.756 344 E HN 0.083 nan 8.360 nan 0.000 0.477 345 V N 0.436 120.348 119.914 -0.004 0.000 2.407 345 V HA -0.164 3.955 4.120 -0.000 0.000 0.245 345 V C 1.974 178.040 176.094 -0.047 0.000 1.041 345 V CA 1.538 63.817 62.300 -0.034 0.000 1.040 345 V CB -0.374 31.396 31.823 -0.088 0.000 0.671 345 V HN 0.425 nan 8.190 nan 0.000 0.455 346 I N -0.454 119.984 120.570 -0.219 0.000 3.684 346 I HA 0.072 4.242 4.170 -0.000 0.000 0.304 346 I C 1.852 177.939 176.117 -0.050 0.000 1.278 346 I CA 1.275 62.473 61.300 -0.171 0.000 1.272 346 I CB -0.487 37.295 38.000 -0.362 0.000 1.029 346 I HN 0.213 nan 8.210 nan 0.000 0.458 347 S N -0.328 115.371 115.700 -0.002 0.000 2.540 347 S HA 0.252 4.722 4.470 -0.000 0.000 0.218 347 S C 0.551 175.186 174.600 0.059 0.000 0.977 347 S CA -0.601 57.611 58.200 0.019 0.000 0.918 347 S CB -0.863 62.351 63.200 0.024 0.000 0.806 347 S HN 0.359 nan 8.310 nan 0.000 0.496 348 F N 2.709 122.650 119.950 -0.014 0.000 2.518 348 F HA 0.518 5.045 4.527 -0.000 0.000 0.359 348 F C -0.484 175.326 175.800 0.015 0.000 1.118 348 F CA -0.390 57.617 58.000 0.012 0.000 1.287 348 F CB 0.838 39.852 39.000 0.025 0.000 1.132 348 F HN -0.055 nan 8.300 nan 0.000 0.587 349 V N 8.077 127.241 119.914 -1.249 0.000 2.483 349 V HA 0.331 4.450 4.120 -0.000 0.000 0.297 349 V C -2.018 173.285 176.094 -1.318 0.000 1.027 349 V CA -1.699 60.026 62.300 -0.958 0.000 0.855 349 V CB 1.638 33.208 31.823 -0.422 0.000 0.995 349 V HN 0.721 nan 8.190 nan 0.000 0.424 350 P HA 0.221 nan 4.420 nan 0.000 0.269 350 P C -2.541 174.666 177.300 -0.155 0.000 1.209 350 P CA -0.791 62.161 63.100 -0.246 0.000 0.776 350 P CB 0.170 31.874 31.700 0.005 0.000 0.876 351 P HA 0.267 nan 4.420 nan 0.000 0.274 351 P C -2.086 175.208 177.300 -0.011 0.000 1.256 351 P CA -1.310 61.782 63.100 -0.013 0.000 0.795 351 P CB -0.859 30.863 31.700 0.038 0.000 1.038 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 352 P CB 0.000 31.695 31.700 -0.009 0.000 0.726