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 3gli_1_I DATA FIRST_RESID 2 DATA SEQUENCE SYQVLARKWR PQTFADVVGQ EHVLTALANG LSLGRIHHAY LFSGTRGVGK DATA SEQUENCE TSIARLLAKG LNCETGITAT PCGVCDNCRE IEQGRFVDLI EIDAASRTKV DATA SEQUENCE EDTRDLLDNV QYAPARGRFK VYLIDEVHML SRHSFNALLK TLEEPPEHVK DATA SEQUENCE FLLATTDPQK LPVTILSRCL QFHLKALDVE QIRHQLEHIL NEEHIAHEPR DATA SEQUENCE ALQLLARAAE GSLRDALSLT DQAIASGDGQ VSTQAVSAML GTLDDDQALS DATA SEQUENCE LVEAMVEANG ERVMALINEA AARGIEWEAL LVEMLGLLHR IAMVQLSPAA DATA SEQUENCE LGNDMAAIEL RMRELARTIP PTDIQLYYQT LLIGRKELPY APDRRMGVEM DATA SEQUENCE TLLRALAFHP RM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.066 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.210 63.200 0.017 0.000 0.593 3 Y N 3.338 123.639 120.300 0.000 0.000 2.442 3 Y HA 0.544 5.093 4.550 -0.002 0.000 0.330 3 Y C 0.183 176.087 175.900 0.007 0.000 1.129 3 Y CA 0.693 58.796 58.100 0.006 0.000 1.365 3 Y CB 0.548 39.017 38.460 0.014 0.000 1.233 3 Y HN 0.443 nan 8.280 nan 0.000 0.529 4 Q N 4.314 123.605 119.800 -0.849 0.000 2.372 4 Q HA 0.445 4.784 4.340 -0.002 0.000 0.273 4 Q C -1.106 174.361 176.000 -0.887 0.000 1.078 4 Q CA -1.321 54.094 55.803 -0.647 0.000 0.806 4 Q CB 2.617 31.173 28.738 -0.304 0.000 1.332 4 Q HN 0.541 nan 8.270 nan 0.000 0.435 5 V N 3.195 122.842 119.914 -0.445 0.000 2.814 5 V HA -0.150 3.969 4.120 -0.002 0.000 0.307 5 V C 1.478 177.526 176.094 -0.078 0.000 1.089 5 V CA 0.379 62.575 62.300 -0.173 0.000 1.212 5 V CB -0.050 31.772 31.823 -0.002 0.000 0.912 5 V HN 0.702 nan 8.190 nan 0.000 0.497 6 L N 4.493 125.761 121.223 0.076 0.000 2.021 6 L HA -0.218 4.121 4.340 -0.002 0.000 0.215 6 L C 2.530 179.531 176.870 0.220 0.000 1.074 6 L CA 2.460 57.462 54.840 0.270 0.000 0.760 6 L CB -1.510 40.700 42.059 0.252 0.000 0.889 6 L HN 0.810 nan 8.230 nan 0.000 0.433 7 A N -1.106 121.780 122.820 0.110 0.000 2.194 7 A HA -0.238 4.081 4.320 -0.002 0.000 0.220 7 A C 2.539 180.158 177.584 0.058 0.000 1.162 7 A CA 2.117 54.200 52.037 0.076 0.000 0.674 7 A CB -0.581 18.447 19.000 0.046 0.000 0.789 7 A HN 0.482 nan 8.150 nan 0.000 0.470 8 R N -1.164 119.354 120.500 0.030 0.000 2.144 8 R HA 0.143 4.482 4.340 -0.002 0.000 0.195 8 R C 2.183 178.458 176.300 -0.041 0.000 1.077 8 R CA 0.654 56.744 56.100 -0.016 0.000 1.120 8 R CB -0.229 30.036 30.300 -0.059 0.000 1.060 8 R HN 0.357 nan 8.270 nan 0.000 0.520 9 K N -0.224 120.123 120.400 -0.088 0.000 2.074 9 K HA -0.176 4.143 4.320 -0.002 0.000 0.209 9 K C 0.760 177.209 176.600 -0.251 0.000 1.048 9 K CA 1.735 57.894 56.287 -0.214 0.000 0.926 9 K CB -0.130 32.189 32.500 -0.301 0.000 0.713 9 K HN 0.265 nan 8.250 nan 0.000 0.444 10 W N 2.162 123.433 121.300 -0.048 0.000 3.377 10 W HA 0.130 4.788 4.660 -0.002 0.000 0.277 10 W C 0.264 176.760 176.519 -0.038 0.000 1.311 10 W CA -0.569 56.756 57.345 -0.033 0.000 1.703 10 W CB 0.043 29.488 29.460 -0.024 0.000 1.095 10 W HN 0.033 nan 8.180 nan 0.000 0.715 11 R N 2.451 123.003 120.500 0.087 0.000 2.480 11 R HA 0.026 4.365 4.340 -0.002 0.000 0.303 11 R C -2.254 174.069 176.300 0.037 0.000 0.985 11 R CA -1.256 54.872 56.100 0.047 0.000 1.051 11 R CB 0.179 30.481 30.300 0.003 0.000 0.935 11 R HN -0.161 nan 8.270 nan 0.000 0.410 12 P HA -0.035 nan 4.420 nan 0.000 0.263 12 P C -0.487 176.825 177.300 0.020 0.000 1.195 12 P CA 0.117 63.239 63.100 0.037 0.000 0.762 12 P CB 0.915 32.622 31.700 0.011 0.000 0.799 13 Q N 0.527 120.339 119.800 0.021 0.000 2.350 13 Q HA 0.105 4.444 4.340 -0.002 0.000 0.225 13 Q C 0.479 176.487 176.000 0.013 0.000 0.878 13 Q CA 0.836 56.639 55.803 0.000 0.000 0.935 13 Q CB 0.575 29.297 28.738 -0.027 0.000 1.099 13 Q HN 0.571 nan 8.270 nan 0.000 0.527 14 T N -3.973 110.610 114.554 0.048 0.000 2.906 14 T HA 0.464 4.813 4.350 -0.002 0.000 0.295 14 T C 0.728 175.545 174.700 0.194 0.000 1.061 14 T CA -0.714 61.426 62.100 0.067 0.000 1.000 14 T CB 0.493 69.376 68.868 0.026 0.000 1.103 14 T HN -0.031 nan 8.240 nan 0.000 0.486 15 F N 0.774 120.692 119.950 -0.053 0.000 2.192 15 F HA -0.132 4.394 4.527 -0.002 0.000 0.301 15 F C 2.948 178.722 175.800 -0.044 0.000 1.079 15 F CA 0.785 58.751 58.000 -0.057 0.000 1.303 15 F CB -0.252 38.713 39.000 -0.058 0.000 1.024 15 F HN 0.822 nan 8.300 nan 0.000 0.494 16 A N -0.275 122.640 122.820 0.158 0.000 1.940 16 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 16 A C 1.372 178.982 177.584 0.042 0.000 1.176 16 A CA 2.020 54.104 52.037 0.078 0.000 0.631 16 A CB -0.549 18.487 19.000 0.061 0.000 0.814 16 A HN 0.248 nan 8.150 nan 0.000 0.446 17 D N -0.637 119.791 120.400 0.046 0.000 2.370 17 D HA 0.257 4.896 4.640 -0.002 0.000 0.230 17 D C -0.386 175.911 176.300 -0.005 0.000 1.143 17 D CA 0.124 54.137 54.000 0.021 0.000 0.834 17 D CB 0.346 41.178 40.800 0.053 0.000 0.944 17 D HN 0.125 nan 8.370 nan 0.000 0.504 18 V N 1.109 121.007 119.914 -0.026 0.000 2.472 18 V HA 0.205 4.324 4.120 -0.002 0.000 0.290 18 V C 0.310 176.360 176.094 -0.074 0.000 1.037 18 V CA -0.775 61.484 62.300 -0.068 0.000 0.908 18 V CB 2.409 34.151 31.823 -0.135 0.000 0.985 18 V HN -0.176 nan 8.190 nan 0.000 0.454 19 V N 5.522 125.393 119.914 -0.071 0.000 2.432 19 V HA 0.690 4.809 4.120 -0.002 0.000 0.275 19 V C 1.069 177.130 176.094 -0.056 0.000 1.043 19 V CA 0.810 63.075 62.300 -0.057 0.000 0.925 19 V CB 0.300 32.092 31.823 -0.053 0.000 0.985 19 V HN 1.266 nan 8.190 nan 0.000 0.466 20 G N 4.063 112.838 108.800 -0.042 0.000 2.582 20 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.288 20 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.288 20 G C 0.240 175.109 174.900 -0.052 0.000 1.247 20 G CA 0.310 45.394 45.100 -0.027 0.000 0.972 20 G HN 1.014 nan 8.290 nan 0.000 0.557 21 Q N -1.029 118.761 119.800 -0.016 0.000 2.426 21 Q HA -0.253 4.086 4.340 -0.002 0.000 0.254 21 Q C 1.360 177.231 176.000 -0.216 0.000 1.017 21 Q CA 2.167 57.907 55.803 -0.105 0.000 1.083 21 Q CB -1.882 26.744 28.738 -0.187 0.000 1.552 21 Q HN 0.973 nan 8.270 nan 0.000 0.532 22 E N -0.050 120.122 120.200 -0.047 0.000 2.209 22 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 22 E C 1.819 178.379 176.600 -0.068 0.000 0.993 22 E CA 1.421 57.784 56.400 -0.062 0.000 0.819 22 E CB -0.238 29.462 29.700 -0.000 0.000 0.745 22 E HN 0.784 nan 8.360 nan 0.000 0.477 23 H N -0.277 118.749 119.070 -0.072 0.000 2.389 23 H HA -0.012 4.543 4.556 -0.002 0.000 0.299 23 H C 2.059 177.315 175.328 -0.119 0.000 1.081 23 H CA 1.169 57.182 56.048 -0.058 0.000 1.345 23 H CB -0.676 29.076 29.762 -0.016 0.000 1.393 23 H HN 0.041 nan 8.280 nan 0.000 0.520 24 V N 2.041 121.430 119.914 -0.876 0.000 2.244 24 V HA -0.218 3.901 4.120 -0.002 0.000 0.244 24 V C 3.222 178.973 176.094 -0.571 0.000 1.042 24 V CA 1.501 63.322 62.300 -0.798 0.000 1.006 24 V CB -0.821 30.565 31.823 -0.728 0.000 0.641 24 V HN 0.221 nan 8.190 nan 0.000 0.446 25 L N -0.198 120.741 121.223 -0.473 0.000 2.021 25 L HA -0.262 4.077 4.340 -0.002 0.000 0.215 25 L C 2.684 179.434 176.870 -0.201 0.000 1.074 25 L CA 2.184 56.772 54.840 -0.420 0.000 0.760 25 L CB -1.171 40.628 42.059 -0.433 0.000 0.889 25 L HN 0.389 nan 8.230 nan 0.000 0.433 26 T N -0.158 114.309 114.554 -0.146 0.000 2.580 26 T HA -0.280 4.069 4.350 -0.002 0.000 0.265 26 T C 1.953 176.639 174.700 -0.024 0.000 1.063 26 T CA 1.822 63.894 62.100 -0.047 0.000 1.170 26 T CB -0.300 68.558 68.868 -0.016 0.000 0.863 26 T HN 0.504 nan 8.240 nan 0.000 0.418 27 A N 0.738 123.523 122.820 -0.059 0.000 1.908 27 A HA -0.050 4.269 4.320 -0.002 0.000 0.218 27 A C 2.316 179.930 177.584 0.051 0.000 1.181 27 A CA 1.409 53.455 52.037 0.014 0.000 0.627 27 A CB -0.861 18.166 19.000 0.044 0.000 0.818 27 A HN 0.491 nan 8.150 nan 0.000 0.445 28 L N -1.034 120.167 121.223 -0.036 0.000 1.937 28 L HA -0.181 4.158 4.340 -0.002 0.000 0.213 28 L C 3.160 180.125 176.870 0.159 0.000 1.077 28 L CA 1.208 56.105 54.840 0.096 0.000 0.758 28 L CB -0.761 41.323 42.059 0.041 0.000 0.888 28 L HN 0.417 nan 8.230 nan 0.000 0.433 29 A N -0.056 122.881 122.820 0.194 0.000 1.958 29 A HA -0.304 4.014 4.320 -0.002 0.000 0.221 29 A C 2.008 179.656 177.584 0.106 0.000 1.178 29 A CA 2.452 54.598 52.037 0.181 0.000 0.642 29 A CB -0.871 18.251 19.000 0.204 0.000 0.816 29 A HN 0.510 nan 8.150 nan 0.000 0.453 30 N N -0.183 118.571 118.700 0.090 0.000 2.043 30 N HA -0.100 4.639 4.740 -0.002 0.000 0.193 30 N C 1.855 177.419 175.510 0.090 0.000 1.037 30 N CA 1.836 54.932 53.050 0.077 0.000 0.851 30 N CB -0.822 37.706 38.487 0.068 0.000 1.027 30 N HN 0.404 nan 8.380 nan 0.000 0.422 31 G N 0.929 109.801 108.800 0.121 0.000 2.459 31 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.217 31 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.217 31 G C 1.620 176.591 174.900 0.119 0.000 1.183 31 G CA 0.944 46.128 45.100 0.140 0.000 0.776 31 G HN 0.306 nan 8.290 nan 0.000 0.552 32 L N 0.792 122.079 121.223 0.108 0.000 2.051 32 L HA -0.159 4.180 4.340 -0.002 0.000 0.214 32 L C 3.138 180.044 176.870 0.060 0.000 1.076 32 L CA 1.658 56.539 54.840 0.068 0.000 0.758 32 L CB -0.394 41.685 42.059 0.033 0.000 0.890 32 L HN 0.186 nan 8.230 nan 0.000 0.433 33 S N -0.440 115.295 115.700 0.058 0.000 2.436 33 S HA 0.044 4.513 4.470 -0.002 0.000 0.228 33 S C 1.758 176.389 174.600 0.051 0.000 1.014 33 S CA 0.689 58.917 58.200 0.047 0.000 0.950 33 S CB -0.115 63.109 63.200 0.041 0.000 0.784 33 S HN 0.302 nan 8.310 nan 0.000 0.504 34 L N 1.067 122.327 121.223 0.062 0.000 2.610 34 L HA 0.215 4.554 4.340 -0.002 0.000 0.232 34 L C 1.747 178.656 176.870 0.064 0.000 1.149 34 L CA 0.355 55.231 54.840 0.059 0.000 0.872 34 L CB -0.788 41.309 42.059 0.064 0.000 0.992 34 L HN 0.448 nan 8.230 nan 0.000 0.447 35 G N 0.779 109.622 108.800 0.072 0.000 2.166 35 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.260 35 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.260 35 G C 0.495 175.452 174.900 0.095 0.000 0.986 35 G CA -0.047 45.102 45.100 0.081 0.000 0.683 35 G HN 0.434 nan 8.290 nan 0.000 0.527 36 R N 0.311 120.872 120.500 0.102 0.000 3.070 36 R HA 0.393 4.732 4.340 -0.002 0.000 0.252 36 R C 0.344 176.741 176.300 0.161 0.000 1.370 36 R CA -0.254 55.915 56.100 0.115 0.000 1.482 36 R CB 0.179 30.538 30.300 0.099 0.000 1.220 36 R HN 0.371 nan 8.270 nan 0.000 0.622 37 I N 1.225 121.895 120.570 0.166 0.000 2.359 37 I HA 0.193 4.362 4.170 -0.002 0.000 0.294 37 I C 0.597 176.865 176.117 0.253 0.000 0.987 37 I CA -0.733 60.702 61.300 0.226 0.000 1.225 37 I CB 1.203 39.274 38.000 0.118 0.000 1.366 37 I HN 0.390 nan 8.210 nan 0.000 0.466 38 H N 5.042 124.282 119.070 0.284 0.000 2.523 38 H HA 0.317 4.872 4.556 -0.002 0.000 0.317 38 H C 0.826 176.284 175.328 0.216 0.000 1.511 38 H CA -0.041 56.033 56.048 0.044 0.000 1.499 38 H CB 0.923 30.444 29.762 -0.402 0.000 1.742 38 H HN 0.613 nan 8.280 nan 0.000 0.750 39 H N -1.260 117.826 119.070 0.026 0.000 3.241 39 H HA 0.463 5.018 4.556 -0.002 0.000 0.260 39 H C -0.691 174.868 175.328 0.386 0.000 1.084 39 H CA 0.242 56.388 56.048 0.164 0.000 1.203 39 H CB 0.614 30.389 29.762 0.023 0.000 1.524 39 H HN 0.366 nan 8.280 nan 0.000 0.521 40 A N 1.318 124.447 122.820 0.516 0.000 2.522 40 A HA 0.476 4.795 4.320 -0.002 0.000 0.285 40 A C -1.985 175.735 177.584 0.228 0.000 1.198 40 A CA -0.536 51.781 52.037 0.467 0.000 0.742 40 A CB 0.491 19.710 19.000 0.364 0.000 1.176 40 A HN 0.231 nan 8.150 nan 0.000 0.444 41 Y N 1.902 122.276 120.300 0.123 0.000 2.328 41 Y HA 0.535 5.084 4.550 -0.002 0.000 0.337 41 Y C -0.104 175.725 175.900 -0.119 0.000 0.966 41 Y CA -0.974 57.062 58.100 -0.106 0.000 1.136 41 Y CB 1.849 40.317 38.460 0.014 0.000 1.170 41 Y HN 0.626 nan 8.280 nan 0.000 0.470 42 L N 4.942 126.037 121.223 -0.213 0.000 2.295 42 L HA 0.635 4.974 4.340 -0.002 0.000 0.285 42 L C -1.736 174.995 176.870 -0.232 0.000 1.035 42 L CA -0.685 54.098 54.840 -0.096 0.000 0.806 42 L CB 0.125 42.130 42.059 -0.089 0.000 1.214 42 L HN 0.364 nan 8.230 nan 0.000 0.426 43 F N 3.611 123.662 119.950 0.168 0.000 2.477 43 F HA 0.646 5.172 4.527 -0.002 0.000 0.335 43 F C 0.246 176.134 175.800 0.146 0.000 1.130 43 F CA -0.343 57.769 58.000 0.186 0.000 0.948 43 F CB 2.003 41.104 39.000 0.168 0.000 1.154 43 F HN 0.590 nan 8.300 nan 0.000 0.439 44 S N 1.434 117.314 115.700 0.300 0.000 2.599 44 S HA 1.035 5.504 4.470 -0.002 0.000 0.294 44 S C -0.357 174.342 174.600 0.164 0.000 1.094 44 S CA -0.713 57.639 58.200 0.252 0.000 0.931 44 S CB 2.206 65.576 63.200 0.283 0.000 1.093 44 S HN 1.231 nan 8.310 nan 0.000 0.488 45 G N 0.566 109.448 108.800 0.137 0.000 2.352 45 G HA2 0.421 4.380 3.960 -0.002 0.000 0.302 45 G HA3 0.421 4.380 3.960 -0.002 0.000 0.302 45 G C -0.601 174.336 174.900 0.061 0.000 1.370 45 G CA -0.274 44.811 45.100 -0.025 0.000 0.918 45 G HN 1.228 nan 8.290 nan 0.000 0.610 46 T N -0.820 113.759 114.554 0.043 0.000 2.828 46 T HA 0.528 4.877 4.350 -0.002 0.000 0.290 46 T C 1.012 175.736 174.700 0.038 0.000 1.019 46 T CA -0.111 62.021 62.100 0.053 0.000 1.031 46 T CB 0.898 69.795 68.868 0.049 0.000 1.001 46 T HN 1.337 nan 8.240 nan 0.000 0.531 47 R N 0.588 121.114 120.500 0.044 0.000 2.543 47 R HA -0.003 4.336 4.340 -0.002 0.000 0.280 47 R C 0.808 177.123 176.300 0.026 0.000 0.885 47 R CA 1.032 57.156 56.100 0.040 0.000 1.130 47 R CB -1.608 28.715 30.300 0.039 0.000 0.871 47 R HN 1.707 nan 8.270 nan 0.000 0.424 48 G N 2.233 111.047 108.800 0.023 0.000 2.272 48 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.280 48 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.280 48 G C 0.186 175.084 174.900 -0.002 0.000 1.067 48 G CA 0.007 45.114 45.100 0.011 0.000 0.902 48 G HN 0.562 nan 8.290 nan 0.000 0.500 49 V N -1.125 118.784 119.914 -0.009 0.000 3.556 49 V HA 0.587 4.705 4.120 -0.002 0.000 0.287 49 V C 1.831 177.900 176.094 -0.041 0.000 1.422 49 V CA 1.246 63.531 62.300 -0.024 0.000 1.038 49 V CB 0.659 32.465 31.823 -0.028 0.000 0.850 49 V HN 1.874 nan 8.190 nan 0.000 0.437 50 G N 0.066 108.840 108.800 -0.043 0.000 2.276 50 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.177 50 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.177 50 G C 0.698 175.537 174.900 -0.101 0.000 1.017 50 G CA 0.204 45.259 45.100 -0.075 0.000 0.750 50 G HN 0.310 nan 8.290 nan 0.000 0.506 51 K N 0.057 120.425 120.400 -0.054 0.000 1.965 51 K HA -0.058 4.261 4.320 -0.002 0.000 0.218 51 K C 2.505 179.017 176.600 -0.146 0.000 1.048 51 K CA 2.132 58.392 56.287 -0.046 0.000 0.960 51 K CB -0.358 32.176 32.500 0.057 0.000 0.732 51 K HN 0.211 nan 8.250 nan 0.000 0.444 52 T N 0.808 115.317 114.554 -0.074 0.000 2.857 52 T HA -0.073 4.276 4.350 -0.002 0.000 0.266 52 T C 2.101 176.729 174.700 -0.119 0.000 1.048 52 T CA 1.150 63.201 62.100 -0.082 0.000 1.139 52 T CB -0.141 68.717 68.868 -0.017 0.000 0.874 52 T HN 0.139 nan 8.240 nan 0.000 0.455 53 S N 1.196 116.835 115.700 -0.102 0.000 2.365 53 S HA -0.063 4.406 4.470 -0.002 0.000 0.225 53 S C 2.007 176.519 174.600 -0.147 0.000 1.039 53 S CA 1.000 59.142 58.200 -0.097 0.000 1.033 53 S CB -0.407 62.749 63.200 -0.074 0.000 0.887 53 S HN 0.395 nan 8.310 nan 0.000 0.447 54 I N 1.337 121.762 120.570 -0.240 0.000 2.202 54 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 54 I C 2.745 178.622 176.117 -0.400 0.000 1.091 54 I CA 1.155 62.252 61.300 -0.338 0.000 1.368 54 I CB -0.882 36.834 38.000 -0.472 0.000 1.058 54 I HN 0.280 nan 8.210 nan 0.000 0.410 55 A N 1.172 123.646 122.820 -0.576 0.000 1.873 55 A HA -0.256 4.063 4.320 -0.002 0.000 0.218 55 A C 2.375 179.841 177.584 -0.196 0.000 1.193 55 A CA 1.737 53.479 52.037 -0.491 0.000 0.629 55 A CB -0.711 18.093 19.000 -0.326 0.000 0.826 55 A HN 0.355 nan 8.150 nan 0.000 0.447 56 R N -0.597 119.820 120.500 -0.138 0.000 2.096 56 R HA -0.061 4.278 4.340 -0.002 0.000 0.235 56 R C 2.061 178.321 176.300 -0.067 0.000 1.127 56 R CA 1.375 57.426 56.100 -0.082 0.000 0.968 56 R CB -0.585 29.678 30.300 -0.061 0.000 0.861 56 R HN 0.545 nan 8.270 nan 0.000 0.440 57 L N 0.485 121.696 121.223 -0.021 0.000 2.093 57 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 57 L C 2.420 179.355 176.870 0.109 0.000 1.085 57 L CA 0.594 55.492 54.840 0.096 0.000 0.755 57 L CB -0.433 41.837 42.059 0.350 0.000 0.904 57 L HN 0.174 nan 8.230 nan 0.000 0.435 58 L N 0.302 121.587 121.223 0.104 0.000 2.093 58 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 58 L C 2.603 179.422 176.870 -0.086 0.000 1.085 58 L CA 1.847 56.721 54.840 0.057 0.000 0.755 58 L CB -0.722 41.351 42.059 0.024 0.000 0.904 58 L HN 0.119 nan 8.230 nan 0.000 0.435 59 A N -0.134 122.627 122.820 -0.097 0.000 1.841 59 A HA -0.273 4.046 4.320 -0.002 0.000 0.216 59 A C 2.245 179.721 177.584 -0.180 0.000 1.199 59 A CA 2.161 54.119 52.037 -0.130 0.000 0.621 59 A CB -0.642 18.291 19.000 -0.111 0.000 0.835 59 A HN 0.484 nan 8.150 nan 0.000 0.445 60 K N -1.037 119.243 120.400 -0.200 0.000 2.023 60 K HA -0.254 4.065 4.320 -0.002 0.000 0.227 60 K C 2.074 178.544 176.600 -0.215 0.000 1.054 60 K CA 1.774 57.919 56.287 -0.236 0.000 0.977 60 K CB -0.928 31.450 32.500 -0.203 0.000 0.733 60 K HN 0.510 nan 8.250 nan 0.000 0.451 61 G N 1.134 109.792 108.800 -0.238 0.000 2.505 61 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.220 61 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.220 61 G C 1.491 176.310 174.900 -0.134 0.000 1.145 61 G CA 1.183 46.142 45.100 -0.235 0.000 0.761 61 G HN 0.145 nan 8.290 nan 0.000 0.571 62 L N -0.022 121.126 121.223 -0.125 0.000 2.141 62 L HA 0.029 4.367 4.340 -0.002 0.000 0.209 62 L C 2.349 179.297 176.870 0.129 0.000 1.094 62 L CA 0.800 55.609 54.840 -0.052 0.000 0.763 62 L CB -0.199 41.713 42.059 -0.245 0.000 0.908 62 L HN 0.094 nan 8.230 nan 0.000 0.437 63 N N -1.151 117.558 118.700 0.015 0.000 2.373 63 N HA -0.001 4.738 4.740 -0.002 0.000 0.181 63 N C 0.385 175.883 175.510 -0.019 0.000 1.082 63 N CA -0.010 53.059 53.050 0.032 0.000 0.885 63 N CB -0.086 38.335 38.487 -0.110 0.000 0.977 63 N HN 0.194 nan 8.380 nan 0.000 0.462 64 C N 2.072 121.332 119.300 -0.065 0.000 2.465 64 C HA -0.041 4.418 4.460 -0.002 0.000 0.402 64 C C 1.951 176.925 174.990 -0.026 0.000 1.448 64 C CA -0.093 58.883 59.018 -0.071 0.000 1.589 64 C CB -0.425 27.260 27.740 -0.092 0.000 2.535 64 C HN 0.477 nan 8.230 nan 0.000 0.600 65 E N 1.650 121.839 120.200 -0.019 0.000 2.209 65 E HA -0.189 4.160 4.350 -0.002 0.000 0.196 65 E C 2.109 178.704 176.600 -0.009 0.000 0.993 65 E CA 1.835 58.234 56.400 -0.001 0.000 0.819 65 E CB 0.054 29.758 29.700 0.005 0.000 0.745 65 E HN 1.021 nan 8.360 nan 0.000 0.477 66 T N -2.244 112.298 114.554 -0.021 0.000 2.915 66 T HA 0.093 4.442 4.350 -0.002 0.000 0.269 66 T C 0.915 175.607 174.700 -0.013 0.000 1.071 66 T CA 0.756 62.844 62.100 -0.020 0.000 1.132 66 T CB 0.312 69.162 68.868 -0.030 0.000 0.878 66 T HN 0.256 nan 8.240 nan 0.000 0.479 67 G N 0.089 108.883 108.800 -0.010 0.000 2.369 67 G HA2 0.311 4.270 3.960 -0.002 0.000 0.293 67 G HA3 0.311 4.270 3.960 -0.002 0.000 0.293 67 G C -1.567 173.341 174.900 0.013 0.000 1.301 67 G CA -0.837 44.266 45.100 0.004 0.000 0.913 67 G HN 0.376 nan 8.290 nan 0.000 0.540 68 I N 1.519 122.113 120.570 0.040 0.000 2.379 68 I HA 0.443 4.612 4.170 -0.002 0.000 0.290 68 I C 0.699 176.814 176.117 -0.003 0.000 1.063 68 I CA 0.181 61.509 61.300 0.047 0.000 1.351 68 I CB 1.238 39.304 38.000 0.111 0.000 1.410 68 I HN 0.522 nan 8.210 nan 0.000 0.505 69 T N 3.989 118.511 114.554 -0.055 0.000 2.901 69 T HA 0.592 4.941 4.350 -0.002 0.000 0.293 69 T C 0.616 175.221 174.700 -0.158 0.000 1.084 69 T CA -0.142 61.904 62.100 -0.089 0.000 1.008 69 T CB 1.858 70.662 68.868 -0.107 0.000 1.170 69 T HN 0.592 nan 8.240 nan 0.000 0.509 70 A N 1.057 123.787 122.820 -0.150 0.000 2.081 70 A HA 0.237 4.556 4.320 -0.002 0.000 0.214 70 A C 1.297 178.622 177.584 -0.431 0.000 1.158 70 A CA 1.101 53.009 52.037 -0.215 0.000 0.724 70 A CB -0.255 18.726 19.000 -0.031 0.000 0.826 70 A HN 0.888 nan 8.150 nan 0.000 0.463 71 T N -0.737 113.655 114.554 -0.271 0.000 3.350 71 T HA 0.483 4.832 4.350 -0.002 0.000 0.246 71 T C -2.921 171.650 174.700 -0.214 0.000 1.284 71 T CA -1.820 60.145 62.100 -0.226 0.000 1.329 71 T CB 0.159 68.970 68.868 -0.095 0.000 1.033 71 T HN 0.014 nan 8.240 nan 0.000 0.632 72 P HA 0.121 nan 4.420 nan 0.000 0.264 72 P C 1.595 178.807 177.300 -0.148 0.000 1.193 72 P CA -0.554 62.413 63.100 -0.221 0.000 0.763 72 P CB 0.410 31.942 31.700 -0.279 0.000 0.810 73 C N 1.921 121.158 119.300 -0.105 0.000 2.418 73 C HA 0.113 4.572 4.460 -0.002 0.000 0.280 73 C C 1.839 176.788 174.990 -0.068 0.000 1.223 73 C CA 1.276 60.251 59.018 -0.073 0.000 1.736 73 C CB -1.942 25.765 27.740 -0.054 0.000 2.056 73 C HN 0.758 nan 8.230 nan 0.000 0.459 74 G N -0.704 108.052 108.800 -0.073 0.000 2.134 74 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.209 74 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.209 74 G C 0.272 175.144 174.900 -0.047 0.000 0.993 74 G CA 0.282 45.344 45.100 -0.064 0.000 0.669 74 G HN 1.181 nan 8.290 nan 0.000 0.519 75 V N -0.024 119.865 119.914 -0.041 0.000 3.398 75 V HA 0.199 4.318 4.120 -0.002 0.000 0.298 75 V C 1.531 177.612 176.094 -0.021 0.000 1.496 75 V CA 0.328 62.611 62.300 -0.028 0.000 1.044 75 V CB -0.150 31.658 31.823 -0.025 0.000 0.880 75 V HN 1.016 nan 8.190 nan 0.000 0.443 76 C N -1.396 117.890 119.300 -0.024 0.000 2.335 76 C HA 0.544 5.003 4.460 -0.002 0.000 0.363 76 C C 1.747 176.740 174.990 0.005 0.000 1.198 76 C CA -0.561 58.452 59.018 -0.010 0.000 2.279 76 C CB 1.234 28.967 27.740 -0.012 0.000 2.334 76 C HN 0.388 nan 8.230 nan 0.000 0.559 77 D N 1.214 121.628 120.400 0.023 0.000 2.170 77 D HA -0.166 4.473 4.640 -0.002 0.000 0.193 77 D C 1.628 177.985 176.300 0.095 0.000 1.004 77 D CA 1.953 55.983 54.000 0.049 0.000 0.860 77 D CB -0.328 40.501 40.800 0.048 0.000 0.931 77 D HN 0.669 nan 8.370 nan 0.000 0.448 78 N N -0.109 118.647 118.700 0.094 0.000 2.039 78 N HA -0.106 4.633 4.740 -0.002 0.000 0.193 78 N C 2.000 177.453 175.510 -0.095 0.000 1.044 78 N CA 0.993 54.099 53.050 0.093 0.000 0.847 78 N CB -0.797 37.708 38.487 0.029 0.000 1.030 78 N HN 0.222 nan 8.380 nan 0.000 0.422 79 C N 0.608 119.843 119.300 -0.108 0.000 2.429 79 C HA -0.017 4.442 4.460 -0.002 0.000 0.277 79 C C 2.599 177.541 174.990 -0.080 0.000 1.262 79 C CA 0.381 59.318 59.018 -0.134 0.000 1.733 79 C CB -0.974 26.702 27.740 -0.107 0.000 2.010 79 C HN 0.451 nan 8.230 nan 0.000 0.483 80 R N 0.642 121.123 120.500 -0.032 0.000 2.120 80 R HA -0.117 4.222 4.340 -0.002 0.000 0.234 80 R C 2.044 178.354 176.300 0.016 0.000 1.123 80 R CA 1.266 57.359 56.100 -0.011 0.000 0.975 80 R CB -0.237 30.063 30.300 -0.001 0.000 0.866 80 R HN 0.672 nan 8.270 nan 0.000 0.446 81 E N 0.069 120.308 120.200 0.065 0.000 2.216 81 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 81 E C 1.854 178.536 176.600 0.138 0.000 0.988 81 E CA 0.645 57.130 56.400 0.141 0.000 0.834 81 E CB 0.148 30.019 29.700 0.284 0.000 0.772 81 E HN 0.368 nan 8.360 nan 0.000 0.479 82 I N 1.087 121.665 120.570 0.014 0.000 2.406 82 I HA -0.190 3.979 4.170 -0.002 0.000 0.249 82 I C 2.558 178.658 176.117 -0.028 0.000 1.122 82 I CA 0.902 62.171 61.300 -0.052 0.000 1.431 82 I CB -0.221 37.633 38.000 -0.243 0.000 1.087 82 I HN 0.117 nan 8.210 nan 0.000 0.424 83 E N 1.208 121.385 120.200 -0.038 0.000 2.209 83 E HA -0.243 4.106 4.350 -0.002 0.000 0.196 83 E C 1.657 178.246 176.600 -0.018 0.000 0.993 83 E CA 1.167 57.546 56.400 -0.035 0.000 0.819 83 E CB 0.173 29.848 29.700 -0.042 0.000 0.745 83 E HN 0.566 nan 8.360 nan 0.000 0.477 84 Q N -1.576 118.226 119.800 0.003 0.000 2.217 84 Q HA 0.187 4.526 4.340 -0.002 0.000 0.217 84 Q C 1.108 177.123 176.000 0.025 0.000 0.844 84 Q CA 0.303 56.111 55.803 0.009 0.000 0.957 84 Q CB 1.467 30.212 28.738 0.012 0.000 1.127 84 Q HN 0.425 nan 8.270 nan 0.000 0.503 85 G N 2.023 110.848 108.800 0.042 0.000 2.353 85 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.258 85 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.258 85 G C 1.047 175.994 174.900 0.079 0.000 1.013 85 G CA 0.770 45.905 45.100 0.058 0.000 0.622 85 G HN 0.341 nan 8.290 nan 0.000 0.535 86 R N -0.451 120.092 120.500 0.071 0.000 2.397 86 R HA 0.106 4.445 4.340 -0.002 0.000 0.213 86 R C 0.895 177.245 176.300 0.082 0.000 1.102 86 R CA 0.411 56.547 56.100 0.059 0.000 1.040 86 R CB -0.232 30.093 30.300 0.043 0.000 0.844 86 R HN 0.421 nan 8.270 nan 0.000 0.478 87 F N 0.178 120.120 119.950 -0.012 0.000 2.466 87 F HA 0.004 4.530 4.527 -0.002 0.000 0.363 87 F C 1.292 177.084 175.800 -0.014 0.000 1.109 87 F CA -0.309 57.682 58.000 -0.014 0.000 1.161 87 F CB 0.775 39.764 39.000 -0.017 0.000 1.117 87 F HN -0.302 nan 8.300 nan 0.000 0.539 88 V N 4.432 124.008 119.914 -0.563 0.000 2.688 88 V HA -0.260 3.859 4.120 -0.002 0.000 0.256 88 V C 0.944 176.817 176.094 -0.369 0.000 1.084 88 V CA 2.047 64.101 62.300 -0.409 0.000 1.103 88 V CB -0.573 31.018 31.823 -0.387 0.000 0.688 88 V HN 0.686 nan 8.190 nan 0.000 0.480 89 D N -0.940 119.110 120.400 -0.584 0.000 2.501 89 D HA 0.218 4.857 4.640 -0.002 0.000 0.224 89 D C 0.028 176.472 176.300 0.241 0.000 1.202 89 D CA -0.089 53.860 54.000 -0.085 0.000 0.829 89 D CB 0.879 41.662 40.800 -0.028 0.000 1.023 89 D HN 0.295 nan 8.370 nan 0.000 0.499 90 L N 1.634 123.059 121.223 0.336 0.000 2.426 90 L HA 0.398 4.737 4.340 -0.002 0.000 0.255 90 L C -0.572 176.345 176.870 0.077 0.000 1.080 90 L CA -0.438 54.493 54.840 0.152 0.000 0.960 90 L CB 0.210 42.360 42.059 0.151 0.000 1.326 90 L HN -0.122 nan 8.230 nan 0.000 0.441 91 I N 3.352 123.908 120.570 -0.023 0.000 2.576 91 I HA 0.019 4.188 4.170 -0.002 0.000 0.288 91 I C 0.529 176.730 176.117 0.141 0.000 1.126 91 I CA 0.509 61.846 61.300 0.063 0.000 1.362 91 I CB 0.235 38.302 38.000 0.112 0.000 1.419 91 I HN 0.612 nan 8.210 nan 0.000 0.533 92 E N 8.218 128.492 120.200 0.123 0.000 2.092 92 E HA 0.409 4.758 4.350 -0.002 0.000 0.271 92 E C -0.808 175.861 176.600 0.115 0.000 0.919 92 E CA -0.618 55.855 56.400 0.120 0.000 0.760 92 E CB 0.865 30.615 29.700 0.084 0.000 1.106 92 E HN 0.493 nan 8.360 nan 0.000 0.408 93 I N 3.586 124.234 120.570 0.130 0.000 2.331 93 I HA 0.129 4.298 4.170 -0.002 0.000 0.292 93 I C -0.007 176.144 176.117 0.057 0.000 0.998 93 I CA -0.749 60.608 61.300 0.095 0.000 1.267 93 I CB 1.273 39.334 38.000 0.102 0.000 1.386 93 I HN 0.529 nan 8.210 nan 0.000 0.476 94 D N 5.824 126.246 120.400 0.035 0.000 2.483 94 D HA 0.256 4.895 4.640 -0.002 0.000 0.220 94 D C 0.993 177.286 176.300 -0.012 0.000 1.173 94 D CA -0.151 53.858 54.000 0.014 0.000 0.964 94 D CB 1.261 42.070 40.800 0.016 0.000 1.046 94 D HN 0.647 nan 8.370 nan 0.000 0.517 95 A N 3.540 126.341 122.820 -0.032 0.000 2.024 95 A HA -0.070 4.249 4.320 -0.002 0.000 0.220 95 A C 2.076 179.606 177.584 -0.090 0.000 1.164 95 A CA 1.621 53.614 52.037 -0.074 0.000 0.643 95 A CB -0.291 18.647 19.000 -0.104 0.000 0.806 95 A HN 0.582 nan 8.150 nan 0.000 0.451 96 A N -1.368 121.404 122.820 -0.080 0.000 2.067 96 A HA 0.093 4.412 4.320 -0.002 0.000 0.217 96 A C 2.281 179.848 177.584 -0.029 0.000 1.156 96 A CA 1.804 53.802 52.037 -0.064 0.000 0.683 96 A CB -0.401 18.575 19.000 -0.041 0.000 0.808 96 A HN 0.530 nan 8.150 nan 0.000 0.455 97 S N -1.003 114.683 115.700 -0.023 0.000 2.506 97 S HA 0.134 4.603 4.470 -0.002 0.000 0.230 97 S C 1.149 175.739 174.600 -0.017 0.000 1.066 97 S CA -0.143 58.050 58.200 -0.010 0.000 0.940 97 S CB -0.015 63.185 63.200 0.000 0.000 0.818 97 S HN 0.507 nan 8.310 nan 0.000 0.518 98 R N 2.150 122.636 120.500 -0.024 0.000 3.559 98 R HA 0.210 4.549 4.340 -0.002 0.000 0.273 98 R C 0.758 177.026 176.300 -0.054 0.000 1.423 98 R CA 0.319 56.402 56.100 -0.028 0.000 1.581 98 R CB 0.404 30.697 30.300 -0.012 0.000 1.338 98 R HN 0.517 nan 8.270 nan 0.000 0.667 99 T N -2.608 111.909 114.554 -0.062 0.000 3.051 99 T HA 0.098 4.447 4.350 -0.002 0.000 0.255 99 T C 0.728 175.371 174.700 -0.094 0.000 1.085 99 T CA 0.094 62.137 62.100 -0.094 0.000 1.109 99 T CB 0.355 69.178 68.868 -0.075 0.000 0.921 99 T HN 0.136 nan 8.240 nan 0.000 0.488 100 K N 0.942 121.303 120.400 -0.066 0.000 2.219 100 K HA 0.386 4.704 4.320 -0.002 0.000 0.258 100 K C 1.146 177.708 176.600 -0.063 0.000 1.008 100 K CA -0.431 55.820 56.287 -0.060 0.000 0.928 100 K CB 1.194 33.666 32.500 -0.047 0.000 0.983 100 K HN -0.171 nan 8.250 nan 0.000 0.484 101 V N 1.722 121.601 119.914 -0.058 0.000 2.270 101 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 101 V C 2.076 178.146 176.094 -0.040 0.000 1.043 101 V CA 1.655 63.929 62.300 -0.043 0.000 1.014 101 V CB -0.467 31.338 31.823 -0.029 0.000 0.645 101 V HN 0.714 nan 8.190 nan 0.000 0.447 102 E N 0.112 120.288 120.200 -0.040 0.000 2.070 102 E HA -0.272 4.077 4.350 -0.002 0.000 0.197 102 E C 2.004 178.589 176.600 -0.026 0.000 1.004 102 E CA 1.642 58.025 56.400 -0.029 0.000 0.805 102 E CB -0.631 29.053 29.700 -0.026 0.000 0.744 102 E HN 0.572 nan 8.360 nan 0.000 0.451 103 D N 0.054 120.436 120.400 -0.030 0.000 2.154 103 D HA -0.166 4.473 4.640 -0.002 0.000 0.190 103 D C 2.082 178.363 176.300 -0.032 0.000 1.003 103 D CA 2.559 56.543 54.000 -0.026 0.000 0.849 103 D CB -0.462 40.319 40.800 -0.032 0.000 0.942 103 D HN 0.383 nan 8.370 nan 0.000 0.446 104 T N -1.871 112.652 114.554 -0.051 0.000 3.088 104 T HA 0.063 4.412 4.350 -0.002 0.000 0.259 104 T C 1.824 176.487 174.700 -0.062 0.000 1.122 104 T CA 0.212 62.271 62.100 -0.068 0.000 1.095 104 T CB 0.148 68.954 68.868 -0.104 0.000 0.930 104 T HN 0.009 nan 8.240 nan 0.000 0.508 105 R N 0.692 121.166 120.500 -0.043 0.000 2.153 105 R HA 0.034 4.373 4.340 -0.002 0.000 0.218 105 R C 1.812 178.096 176.300 -0.027 0.000 1.072 105 R CA 1.249 57.329 56.100 -0.034 0.000 0.990 105 R CB -0.064 30.224 30.300 -0.021 0.000 0.889 105 R HN 0.423 nan 8.270 nan 0.000 0.452 106 D N 0.856 121.246 120.400 -0.018 0.000 2.097 106 D HA -0.182 4.456 4.640 -0.002 0.000 0.195 106 D C 1.866 178.163 176.300 -0.004 0.000 0.989 106 D CA 0.676 54.676 54.000 0.001 0.000 0.827 106 D CB -0.236 40.573 40.800 0.014 0.000 0.966 106 D HN 0.051 nan 8.370 nan 0.000 0.456 107 L N 1.008 122.213 121.223 -0.029 0.000 1.997 107 L HA -0.209 4.130 4.340 -0.002 0.000 0.216 107 L C 2.360 179.159 176.870 -0.119 0.000 1.074 107 L CA 1.530 56.321 54.840 -0.082 0.000 0.763 107 L CB -0.887 41.094 42.059 -0.128 0.000 0.890 107 L HN 0.115 nan 8.230 nan 0.000 0.434 108 L N -0.576 120.591 121.223 -0.093 0.000 2.042 108 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 108 L C 2.271 179.099 176.870 -0.069 0.000 1.076 108 L CA 1.560 56.355 54.840 -0.076 0.000 0.749 108 L CB -0.794 41.231 42.059 -0.057 0.000 0.893 108 L HN 0.275 nan 8.230 nan 0.000 0.432 109 D N -0.070 120.296 120.400 -0.056 0.000 2.178 109 D HA -0.129 4.510 4.640 -0.002 0.000 0.202 109 D C 1.451 177.664 176.300 -0.145 0.000 0.974 109 D CA 0.997 54.948 54.000 -0.082 0.000 0.841 109 D CB -0.292 40.489 40.800 -0.033 0.000 0.953 109 D HN 0.231 nan 8.370 nan 0.000 0.478 110 N N -0.132 118.552 118.700 -0.027 0.000 2.362 110 N HA 0.020 4.759 4.740 -0.002 0.000 0.204 110 N C 1.262 176.849 175.510 0.129 0.000 1.166 110 N CA -0.028 53.071 53.050 0.082 0.000 0.831 110 N CB 0.642 39.260 38.487 0.219 0.000 1.008 110 N HN 0.031 nan 8.380 nan 0.000 0.472 111 V N 1.023 120.946 119.914 0.014 0.000 2.300 111 V HA -0.197 3.922 4.120 -0.002 0.000 0.241 111 V C 2.476 178.606 176.094 0.060 0.000 1.034 111 V CA 1.405 63.759 62.300 0.090 0.000 1.021 111 V CB -0.460 31.365 31.823 0.003 0.000 0.662 111 V HN 0.401 nan 8.190 nan 0.000 0.458 112 Q N 0.013 119.757 119.800 -0.093 0.000 2.242 112 Q HA -0.258 4.081 4.340 -0.002 0.000 0.211 112 Q C 0.459 176.529 176.000 0.118 0.000 0.992 112 Q CA 1.815 57.584 55.803 -0.056 0.000 0.889 112 Q CB -0.712 27.889 28.738 -0.229 0.000 0.913 112 Q HN 0.672 nan 8.270 nan 0.000 0.422 113 Y N 1.381 121.800 120.300 0.198 0.000 2.465 113 Y HA 0.308 4.857 4.550 -0.002 0.000 0.331 113 Y C 0.964 176.970 175.900 0.177 0.000 1.102 113 Y CA -0.773 57.410 58.100 0.137 0.000 1.358 113 Y CB 0.432 38.946 38.460 0.089 0.000 1.213 113 Y HN 0.231 nan 8.280 nan 0.000 0.525 114 A N 6.714 129.581 122.820 0.078 0.000 2.492 114 A HA 0.187 4.506 4.320 -0.002 0.000 0.236 114 A C -2.105 175.487 177.584 0.014 0.000 1.078 114 A CA -1.156 50.739 52.037 -0.236 0.000 0.773 114 A CB -0.418 18.380 19.000 -0.336 0.000 1.023 114 A HN 0.526 nan 8.150 nan 0.000 0.504 115 P HA 0.359 nan 4.420 nan 0.000 0.276 115 P C 0.481 177.765 177.300 -0.028 0.000 1.244 115 P CA 0.301 63.425 63.100 0.040 0.000 0.801 115 P CB 1.350 33.089 31.700 0.066 0.000 1.006 116 A N 3.389 126.173 122.820 -0.060 0.000 2.243 116 A HA -0.064 4.255 4.320 -0.002 0.000 0.195 116 A C 1.898 179.427 177.584 -0.092 0.000 1.405 116 A CA 0.981 52.963 52.037 -0.092 0.000 0.651 116 A CB -0.939 17.977 19.000 -0.139 0.000 1.010 116 A HN 0.549 nan 8.150 nan 0.000 0.506 117 R N -0.296 120.125 120.500 -0.132 0.000 2.426 117 R HA 0.232 4.571 4.340 -0.002 0.000 0.263 117 R C 0.412 176.702 176.300 -0.016 0.000 0.961 117 R CA 0.340 56.389 56.100 -0.086 0.000 1.086 117 R CB -0.128 30.110 30.300 -0.104 0.000 1.186 117 R HN 0.604 nan 8.270 nan 0.000 0.537 118 G N -0.947 107.859 108.800 0.010 0.000 2.644 118 G HA2 0.165 4.124 3.960 -0.002 0.000 0.307 118 G HA3 0.165 4.124 3.960 -0.002 0.000 0.307 118 G C -0.144 174.803 174.900 0.079 0.000 1.250 118 G CA -0.594 44.613 45.100 0.178 0.000 0.996 118 G HN 0.120 nan 8.290 nan 0.000 0.489 119 R N -1.319 119.229 120.500 0.079 0.000 2.090 119 R HA 0.254 4.593 4.340 -0.002 0.000 0.219 119 R C -0.297 175.839 176.300 -0.274 0.000 1.100 119 R CA 0.579 56.607 56.100 -0.120 0.000 0.991 119 R CB -0.022 30.194 30.300 -0.140 0.000 0.893 119 R HN 0.314 nan 8.270 nan 0.000 0.443 120 F N 0.687 120.682 119.950 0.074 0.000 2.522 120 F HA 0.416 4.942 4.527 -0.002 0.000 0.324 120 F C -0.222 175.603 175.800 0.043 0.000 1.077 120 F CA -0.934 57.100 58.000 0.058 0.000 0.944 120 F CB 1.701 40.712 39.000 0.018 0.000 1.175 120 F HN -0.272 nan 8.300 nan 0.000 0.468 121 K N 2.055 122.567 120.400 0.187 0.000 2.262 121 K HA 0.552 4.871 4.320 -0.002 0.000 0.282 121 K C -1.471 175.018 176.600 -0.185 0.000 1.066 121 K CA -0.283 55.987 56.287 -0.028 0.000 0.901 121 K CB 0.971 33.447 32.500 -0.040 0.000 1.089 121 K HN 0.479 nan 8.250 nan 0.000 0.476 122 V N 6.476 126.258 119.914 -0.219 0.000 2.326 122 V HA 0.215 4.334 4.120 -0.002 0.000 0.281 122 V C -0.981 174.951 176.094 -0.271 0.000 1.015 122 V CA -0.791 61.394 62.300 -0.192 0.000 0.823 122 V CB 0.375 32.170 31.823 -0.047 0.000 1.009 122 V HN 0.621 nan 8.190 nan 0.000 0.436 123 Y N 5.078 125.401 120.300 0.038 0.000 2.359 123 Y HA 0.460 5.009 4.550 -0.002 0.000 0.330 123 Y C 0.147 176.188 175.900 0.235 0.000 1.143 123 Y CA -0.495 57.714 58.100 0.181 0.000 1.318 123 Y CB 1.052 39.728 38.460 0.361 0.000 1.234 123 Y HN 0.512 nan 8.280 nan 0.000 0.522 124 L N 5.464 126.875 121.223 0.314 0.000 2.433 124 L HA 0.523 4.862 4.340 -0.002 0.000 0.256 124 L C -1.494 175.506 176.870 0.216 0.000 1.063 124 L CA -0.688 54.298 54.840 0.243 0.000 0.922 124 L CB -0.147 41.999 42.059 0.146 0.000 1.238 124 L HN 0.411 nan 8.230 nan 0.000 0.466 125 I N 3.351 124.060 120.570 0.231 0.000 2.452 125 I HA 0.339 4.508 4.170 -0.002 0.000 0.287 125 I C 0.183 176.373 176.117 0.122 0.000 1.079 125 I CA 0.398 61.784 61.300 0.142 0.000 1.387 125 I CB 0.598 38.657 38.000 0.098 0.000 1.404 125 I HN 0.530 nan 8.210 nan 0.000 0.522 126 D N 4.838 125.285 120.400 0.078 0.000 2.457 126 D HA 0.394 5.033 4.640 -0.002 0.000 0.240 126 D C -0.320 175.984 176.300 0.006 0.000 1.041 126 D CA -0.122 53.917 54.000 0.065 0.000 0.861 126 D CB 1.147 41.983 40.800 0.060 0.000 1.394 126 D HN 0.418 nan 8.370 nan 0.000 0.473 127 E N 1.163 121.361 120.200 -0.003 0.000 2.513 127 E HA -0.158 4.191 4.350 -0.002 0.000 0.257 127 E C 1.002 177.373 176.600 -0.381 0.000 1.098 127 E CA 0.405 56.708 56.400 -0.162 0.000 0.752 127 E CB -1.910 27.722 29.700 -0.114 0.000 1.324 127 E HN 0.310 nan 8.360 nan 0.000 0.403 128 V N 1.433 121.266 119.914 -0.135 0.000 2.913 128 V HA -0.223 3.896 4.120 -0.002 0.000 0.260 128 V C 2.261 178.379 176.094 0.039 0.000 1.098 128 V CA 2.256 64.534 62.300 -0.036 0.000 1.121 128 V CB -0.609 31.283 31.823 0.115 0.000 0.714 128 V HN 0.596 nan 8.190 nan 0.000 0.487 129 H N -1.850 117.340 119.070 0.199 0.000 2.567 129 H HA 0.004 4.559 4.556 -0.002 0.000 0.276 129 H C 1.572 177.039 175.328 0.232 0.000 1.016 129 H CA 0.677 56.883 56.048 0.263 0.000 1.186 129 H CB -0.200 29.655 29.762 0.156 0.000 1.351 129 H HN 0.397 nan 8.280 nan 0.000 0.605 130 M N 0.931 120.468 119.600 -0.106 0.000 2.414 130 M HA 0.202 4.681 4.480 -0.002 0.000 0.251 130 M C 0.620 176.856 176.300 -0.106 0.000 1.116 130 M CA -0.161 55.112 55.300 -0.045 0.000 1.056 130 M CB 0.299 32.814 32.600 -0.143 0.000 1.388 130 M HN 0.135 nan 8.290 nan 0.000 0.487 131 L N 2.234 123.279 121.223 -0.297 0.000 2.540 131 L HA -0.023 4.316 4.340 -0.002 0.000 0.276 131 L C 1.199 177.797 176.870 -0.454 0.000 1.212 131 L CA -0.243 54.286 54.840 -0.518 0.000 0.893 131 L CB -0.018 41.444 42.059 -0.996 0.000 1.138 131 L HN 0.325 nan 8.230 nan 0.000 0.491 132 S N 3.469 119.034 115.700 -0.225 0.000 2.540 132 S HA -0.120 4.349 4.470 -0.002 0.000 0.272 132 S C 1.258 175.868 174.600 0.018 0.000 1.357 132 S CA 0.161 58.330 58.200 -0.053 0.000 1.011 132 S CB 0.545 63.741 63.200 -0.006 0.000 0.852 132 S HN 0.792 nan 8.310 nan 0.000 0.535 133 R N 0.677 121.285 120.500 0.180 0.000 2.096 133 R HA -0.215 4.124 4.340 -0.002 0.000 0.240 133 R C 2.027 178.428 176.300 0.168 0.000 1.139 133 R CA 2.350 58.597 56.100 0.244 0.000 0.952 133 R CB -0.849 29.541 30.300 0.150 0.000 0.854 133 R HN 0.909 nan 8.270 nan 0.000 0.436 134 H N -0.620 118.476 119.070 0.043 0.000 2.421 134 H HA 0.017 4.572 4.556 -0.002 0.000 0.298 134 H C 2.268 177.584 175.328 -0.019 0.000 1.087 134 H CA 1.912 57.969 56.048 0.015 0.000 1.330 134 H CB 0.101 29.859 29.762 -0.006 0.000 1.388 134 H HN 0.185 nan 8.280 nan 0.000 0.526 135 S N -0.528 115.191 115.700 0.031 0.000 2.383 135 S HA -0.104 4.365 4.470 -0.002 0.000 0.227 135 S C 1.741 176.255 174.600 -0.144 0.000 1.026 135 S CA 0.793 58.927 58.200 -0.111 0.000 0.981 135 S CB -0.245 62.811 63.200 -0.239 0.000 0.818 135 S HN 0.295 nan 8.310 nan 0.000 0.472 136 F N 2.559 122.499 119.950 -0.017 0.000 2.046 136 F HA -0.164 4.362 4.527 -0.002 0.000 0.297 136 F C 2.479 178.246 175.800 -0.055 0.000 1.123 136 F CA 1.187 59.161 58.000 -0.042 0.000 1.199 136 F CB -0.557 38.423 39.000 -0.033 0.000 0.972 136 F HN 0.222 nan 8.300 nan 0.000 0.474 137 N N 0.499 119.287 118.700 0.147 0.000 2.137 137 N HA -0.229 4.510 4.740 -0.002 0.000 0.190 137 N C 1.980 177.501 175.510 0.018 0.000 1.017 137 N CA 1.169 54.247 53.050 0.046 0.000 0.859 137 N CB -0.499 37.978 38.487 -0.017 0.000 1.002 137 N HN 0.283 nan 8.380 nan 0.000 0.428 138 A N 2.414 125.242 122.820 0.013 0.000 1.884 138 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 138 A C 2.303 179.868 177.584 -0.032 0.000 1.197 138 A CA 1.301 53.333 52.037 -0.009 0.000 0.637 138 A CB -0.933 18.055 19.000 -0.019 0.000 0.827 138 A HN 0.224 nan 8.150 nan 0.000 0.450 139 L N -0.704 120.489 121.223 -0.051 0.000 2.191 139 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 139 L C 2.508 179.341 176.870 -0.062 0.000 1.103 139 L CA 0.655 55.433 54.840 -0.103 0.000 0.769 139 L CB -0.846 41.114 42.059 -0.164 0.000 0.908 139 L HN 0.399 nan 8.230 nan 0.000 0.438 140 L N 0.028 121.240 121.223 -0.018 0.000 1.991 140 L HA -0.285 4.054 4.340 -0.002 0.000 0.221 140 L C 2.835 179.702 176.870 -0.006 0.000 1.079 140 L CA 1.550 56.387 54.840 -0.006 0.000 0.778 140 L CB -0.518 41.541 42.059 0.000 0.000 0.893 140 L HN 0.269 nan 8.230 nan 0.000 0.437 141 K N -0.603 119.792 120.400 -0.008 0.000 2.148 141 K HA -0.077 4.242 4.320 -0.002 0.000 0.204 141 K C 2.028 178.626 176.600 -0.003 0.000 1.050 141 K CA 1.517 57.801 56.287 -0.005 0.000 0.942 141 K CB -0.614 31.882 32.500 -0.006 0.000 0.724 141 K HN 0.388 nan 8.250 nan 0.000 0.446 142 T N 1.424 115.977 114.554 -0.000 0.000 2.852 142 T HA -0.048 4.301 4.350 -0.002 0.000 0.256 142 T C 1.752 176.497 174.700 0.074 0.000 1.038 142 T CA 0.320 62.441 62.100 0.035 0.000 1.141 142 T CB -0.207 68.698 68.868 0.061 0.000 0.869 142 T HN -0.008 nan 8.240 nan 0.000 0.439 143 L N 1.726 122.968 121.223 0.032 0.000 2.127 143 L HA -0.037 4.302 4.340 -0.002 0.000 0.211 143 L C 2.330 179.287 176.870 0.145 0.000 1.089 143 L CA 1.734 56.618 54.840 0.074 0.000 0.757 143 L CB -0.502 41.529 42.059 -0.046 0.000 0.899 143 L HN 0.318 nan 8.230 nan 0.000 0.434 144 E N -0.677 119.564 120.200 0.069 0.000 2.250 144 E HA -0.102 4.247 4.350 -0.002 0.000 0.192 144 E C 0.387 176.959 176.600 -0.048 0.000 0.986 144 E CA 0.597 57.051 56.400 0.090 0.000 0.849 144 E CB 0.259 29.993 29.700 0.057 0.000 0.797 144 E HN 0.566 nan 8.360 nan 0.000 0.482 145 E N 0.991 121.120 120.200 -0.118 0.000 4.170 145 E HA 0.222 4.571 4.350 -0.002 0.000 0.215 145 E C -2.510 173.991 176.600 -0.166 0.000 1.119 145 E CA -1.544 54.758 56.400 -0.163 0.000 1.396 145 E CB 1.554 31.216 29.700 -0.064 0.000 1.182 145 E HN 0.197 nan 8.360 nan 0.000 0.438 146 P HA 0.130 nan 4.420 nan 0.000 0.275 146 P C -2.565 174.658 177.300 -0.129 0.000 1.270 146 P CA -1.080 61.937 63.100 -0.137 0.000 0.791 146 P CB -0.013 31.604 31.700 -0.138 0.000 1.089 147 P HA 0.131 nan 4.420 nan 0.000 0.282 147 P C 0.513 177.777 177.300 -0.060 0.000 1.249 147 P CA -0.348 62.709 63.100 -0.073 0.000 0.806 147 P CB 0.372 31.993 31.700 -0.131 0.000 0.984 148 E N 1.414 121.657 120.200 0.071 0.000 2.219 148 E HA -0.294 4.055 4.350 -0.002 0.000 0.198 148 E C 1.076 177.782 176.600 0.177 0.000 0.998 148 E CA 1.298 57.768 56.400 0.117 0.000 0.818 148 E CB -0.695 29.077 29.700 0.120 0.000 0.741 148 E HN 0.598 nan 8.360 nan 0.000 0.477 149 H N 0.106 119.223 119.070 0.080 0.000 2.533 149 H HA 0.281 4.836 4.556 -0.002 0.000 0.271 149 H C -0.090 175.338 175.328 0.168 0.000 1.000 149 H CA -0.130 55.965 56.048 0.078 0.000 1.149 149 H CB -0.142 29.615 29.762 -0.009 0.000 1.375 149 H HN -0.001 nan 8.280 nan 0.000 0.582 150 V N 1.861 121.681 119.914 -0.158 0.000 2.628 150 V HA 0.369 4.488 4.120 -0.002 0.000 0.306 150 V C -0.273 175.769 176.094 -0.087 0.000 1.045 150 V CA -0.902 61.281 62.300 -0.196 0.000 0.905 150 V CB 2.113 33.709 31.823 -0.378 0.000 0.997 150 V HN 0.135 nan 8.190 nan 0.000 0.436 151 K N 3.397 123.707 120.400 -0.150 0.000 2.443 151 K HA 0.575 4.894 4.320 -0.002 0.000 0.252 151 K C -1.389 175.159 176.600 -0.086 0.000 0.933 151 K CA -0.289 55.957 56.287 -0.069 0.000 0.792 151 K CB 2.136 34.556 32.500 -0.132 0.000 1.185 151 K HN 0.504 nan 8.250 nan 0.000 0.425 152 F N 2.816 122.926 119.950 0.268 0.000 2.427 152 F HA 0.456 4.982 4.527 -0.001 0.000 0.346 152 F C 0.209 176.187 175.800 0.297 0.000 1.120 152 F CA -0.940 57.233 58.000 0.288 0.000 1.033 152 F CB 1.226 40.384 39.000 0.264 0.000 1.126 152 F HN 0.060 nan 8.300 nan 0.000 0.462 153 L N 6.054 127.580 121.223 0.506 0.000 2.316 153 L HA 0.468 4.807 4.340 -0.002 0.000 0.280 153 L C -0.957 176.151 176.870 0.396 0.000 1.006 153 L CA -0.541 54.565 54.840 0.443 0.000 0.836 153 L CB 1.578 43.838 42.059 0.335 0.000 1.221 153 L HN 0.523 nan 8.230 nan 0.000 0.418 154 L N 3.702 125.165 121.223 0.400 0.000 2.298 154 L HA 0.710 5.049 4.340 -0.002 0.000 0.284 154 L C -0.015 177.064 176.870 0.348 0.000 1.013 154 L CA -0.337 54.680 54.840 0.296 0.000 0.824 154 L CB 1.799 43.981 42.059 0.206 0.000 1.221 154 L HN 0.658 nan 8.230 nan 0.000 0.418 155 A N 2.534 125.523 122.820 0.282 0.000 2.355 155 A HA 0.864 5.183 4.320 -0.002 0.000 0.317 155 A C -0.498 177.213 177.584 0.213 0.000 1.094 155 A CA -0.476 51.727 52.037 0.277 0.000 0.764 155 A CB 2.096 21.225 19.000 0.215 0.000 1.230 155 A HN 0.540 nan 8.150 nan 0.000 0.448 156 T N -0.076 114.619 114.554 0.235 0.000 2.886 156 T HA 0.433 4.782 4.350 -0.002 0.000 0.330 156 T C 0.906 175.754 174.700 0.248 0.000 1.488 156 T CA 0.358 62.626 62.100 0.280 0.000 1.054 156 T CB 1.126 70.207 68.868 0.355 0.000 1.348 156 T HN 0.675 nan 8.240 nan 0.000 0.489 157 T N 0.858 115.561 114.554 0.249 0.000 2.896 157 T HA 0.083 4.432 4.350 -0.002 0.000 0.263 157 T C 0.547 175.296 174.700 0.082 0.000 1.050 157 T CA 0.694 62.874 62.100 0.134 0.000 1.140 157 T CB -0.067 68.851 68.868 0.083 0.000 0.877 157 T HN 0.499 nan 8.240 nan 0.000 0.457 158 D N 1.772 122.192 120.400 0.033 0.000 2.634 158 D HA 0.238 4.877 4.640 -0.002 0.000 0.318 158 D C -1.747 174.574 176.300 0.035 0.000 1.226 158 D CA -2.453 51.520 54.000 -0.044 0.000 0.899 158 D CB 1.064 41.699 40.800 -0.275 0.000 1.025 158 D HN 0.077 nan 8.370 nan 0.000 0.501 159 P HA -0.146 nan 4.420 nan 0.000 0.226 159 P C 1.364 178.662 177.300 -0.004 0.000 1.153 159 P CA 0.505 63.637 63.100 0.053 0.000 0.777 159 P CB 0.569 32.297 31.700 0.047 0.000 0.794 160 Q N 0.978 120.769 119.800 -0.016 0.000 2.156 160 Q HA -0.210 4.129 4.340 -0.002 0.000 0.211 160 Q C 1.997 177.969 176.000 -0.047 0.000 0.995 160 Q CA 1.757 57.537 55.803 -0.037 0.000 0.877 160 Q CB -0.595 28.123 28.738 -0.033 0.000 0.920 160 Q HN 0.484 nan 8.270 nan 0.000 0.416 161 K N 0.279 120.668 120.400 -0.020 0.000 2.155 161 K HA 0.037 4.356 4.320 -0.002 0.000 0.203 161 K C 0.906 177.424 176.600 -0.136 0.000 1.052 161 K CA 0.118 56.398 56.287 -0.013 0.000 0.948 161 K CB -0.109 32.448 32.500 0.096 0.000 0.728 161 K HN 0.190 nan 8.250 nan 0.000 0.448 162 L N 3.164 124.264 121.223 -0.206 0.000 2.490 162 L HA 0.081 4.420 4.340 -0.002 0.000 0.274 162 L C -2.160 174.432 176.870 -0.463 0.000 1.201 162 L CA -1.973 52.537 54.840 -0.551 0.000 0.869 162 L CB -0.530 41.331 42.059 -0.329 0.000 1.123 162 L HN -0.181 nan 8.230 nan 0.000 0.484 163 P HA -0.134 nan 4.420 nan 0.000 0.264 163 P C 0.714 177.874 177.300 -0.232 0.000 1.173 163 P CA 0.216 63.109 63.100 -0.346 0.000 0.761 163 P CB 0.662 32.154 31.700 -0.346 0.000 0.794 164 V N 3.054 122.877 119.914 -0.153 0.000 2.913 164 V HA -0.173 3.946 4.120 -0.002 0.000 0.260 164 V C 1.548 177.584 176.094 -0.097 0.000 1.098 164 V CA 2.657 64.888 62.300 -0.115 0.000 1.121 164 V CB -1.239 30.531 31.823 -0.088 0.000 0.714 164 V HN 0.696 nan 8.190 nan 0.000 0.487 165 T N -1.087 113.409 114.554 -0.096 0.000 2.904 165 T HA -0.021 4.328 4.350 -0.002 0.000 0.267 165 T C 1.886 176.550 174.700 -0.060 0.000 1.059 165 T CA 1.209 63.270 62.100 -0.065 0.000 1.137 165 T CB -0.204 68.633 68.868 -0.052 0.000 0.879 165 T HN 0.353 nan 8.240 nan 0.000 0.467 166 I N 1.286 121.801 120.570 -0.092 0.000 2.252 166 I HA 0.019 4.188 4.170 -0.002 0.000 0.245 166 I C 2.376 178.452 176.117 -0.068 0.000 1.102 166 I CA 0.975 62.233 61.300 -0.070 0.000 1.385 166 I CB -1.030 36.899 38.000 -0.118 0.000 1.064 166 I HN 0.260 nan 8.210 nan 0.000 0.414 167 L N 0.004 121.168 121.223 -0.098 0.000 2.056 167 L HA -0.186 4.153 4.340 -0.002 0.000 0.207 167 L C 2.617 179.433 176.870 -0.090 0.000 1.078 167 L CA 1.348 56.129 54.840 -0.098 0.000 0.749 167 L CB -0.662 41.333 42.059 -0.107 0.000 0.901 167 L HN 0.164 nan 8.230 nan 0.000 0.433 168 S N -0.250 115.407 115.700 -0.073 0.000 2.462 168 S HA -0.159 4.310 4.470 -0.002 0.000 0.243 168 S C 1.864 176.441 174.600 -0.037 0.000 1.003 168 S CA 1.217 59.383 58.200 -0.058 0.000 0.970 168 S CB -0.198 62.977 63.200 -0.043 0.000 0.762 168 S HN 0.365 nan 8.310 nan 0.000 0.510 169 R N -0.884 119.604 120.500 -0.021 0.000 2.432 169 R HA 0.321 4.660 4.340 -0.002 0.000 0.260 169 R C -0.312 176.018 176.300 0.050 0.000 0.935 169 R CA -0.191 55.935 56.100 0.044 0.000 1.080 169 R CB 0.361 30.704 30.300 0.072 0.000 1.155 169 R HN 0.325 nan 8.270 nan 0.000 0.531 170 C N 0.144 119.392 119.300 -0.087 0.000 2.719 170 C HA 0.510 4.969 4.460 -0.002 0.000 0.327 170 C C -0.121 174.566 174.990 -0.506 0.000 1.238 170 C CA -1.157 57.729 59.018 -0.220 0.000 1.727 170 C CB 1.487 29.123 27.740 -0.173 0.000 2.256 170 C HN 0.245 nan 8.230 nan 0.000 0.489 171 L N 1.895 122.626 121.223 -0.821 0.000 2.292 171 L HA 0.491 4.830 4.340 -0.002 0.000 0.284 171 L C 0.010 176.357 176.870 -0.871 0.000 1.065 171 L CA 0.130 54.398 54.840 -0.953 0.000 0.806 171 L CB 0.616 41.901 42.059 -1.291 0.000 1.175 171 L HN 0.698 nan 8.230 nan 0.000 0.431 172 Q N 2.543 121.894 119.800 -0.749 0.000 2.316 172 Q HA 0.482 4.821 4.340 -0.002 0.000 0.264 172 Q C -1.762 173.883 176.000 -0.592 0.000 0.987 172 Q CA -0.618 54.857 55.803 -0.545 0.000 0.852 172 Q CB 1.515 30.088 28.738 -0.274 0.000 1.287 172 Q HN 0.417 nan 8.270 nan 0.000 0.448 173 F N 2.741 122.598 119.950 -0.155 0.000 2.513 173 F HA 0.233 4.759 4.527 -0.002 0.000 0.358 173 F C -0.380 175.485 175.800 0.108 0.000 1.118 173 F CA -0.829 57.146 58.000 -0.042 0.000 1.037 173 F CB 1.016 39.941 39.000 -0.125 0.000 1.276 173 F HN 0.609 nan 8.300 nan 0.000 0.446 174 H N 3.942 123.161 119.070 0.249 0.000 2.690 174 H HA 0.420 4.975 4.556 -0.002 0.000 0.314 174 H C -0.580 174.928 175.328 0.299 0.000 1.069 174 H CA -0.163 56.007 56.048 0.203 0.000 1.436 174 H CB 0.667 30.503 29.762 0.122 0.000 1.462 174 H HN 0.517 nan 8.280 nan 0.000 0.511 175 L N 5.376 126.516 121.223 -0.139 0.000 2.349 175 L HA 0.236 4.575 4.340 -0.002 0.000 0.275 175 L C 0.637 177.341 176.870 -0.278 0.000 1.115 175 L CA -0.437 54.356 54.840 -0.077 0.000 0.820 175 L CB 0.901 42.920 42.059 -0.067 0.000 1.135 175 L HN 0.650 nan 8.230 nan 0.000 0.445 176 K N 1.451 121.845 120.400 -0.010 0.000 2.107 176 K HA 0.490 4.809 4.320 -0.002 0.000 0.251 176 K C 0.011 176.586 176.600 -0.041 0.000 1.012 176 K CA -0.613 55.650 56.287 -0.040 0.000 0.920 176 K CB 1.070 33.579 32.500 0.015 0.000 1.033 176 K HN 0.695 nan 8.250 nan 0.000 0.478 177 A N 1.844 124.654 122.820 -0.016 0.000 2.386 177 A HA 0.200 4.519 4.320 -0.002 0.000 0.248 177 A C -0.112 177.470 177.584 -0.004 0.000 1.082 177 A CA -0.377 51.655 52.037 -0.007 0.000 0.789 177 A CB 0.002 19.008 19.000 0.011 0.000 1.025 177 A HN 0.615 nan 8.150 nan 0.000 0.490 178 L N 1.834 123.052 121.223 -0.008 0.000 2.367 178 L HA 0.114 4.453 4.340 -0.002 0.000 0.275 178 L C 0.554 177.420 176.870 -0.006 0.000 1.129 178 L CA -0.528 54.306 54.840 -0.009 0.000 0.839 178 L CB 0.474 42.523 42.059 -0.016 0.000 1.133 178 L HN 0.734 nan 8.230 nan 0.000 0.453 179 D N 2.114 122.510 120.400 -0.006 0.000 2.506 179 D HA -0.053 4.586 4.640 -0.002 0.000 0.234 179 D C 1.151 177.446 176.300 -0.008 0.000 1.143 179 D CA -0.056 53.939 54.000 -0.007 0.000 0.871 179 D CB 1.441 42.235 40.800 -0.010 0.000 1.190 179 D HN 0.262 nan 8.370 nan 0.000 0.459 180 V N 3.502 123.412 119.914 -0.007 0.000 2.278 180 V HA -0.298 3.821 4.120 -0.002 0.000 0.251 180 V C 2.313 178.404 176.094 -0.005 0.000 1.062 180 V CA 2.333 64.629 62.300 -0.006 0.000 1.038 180 V CB -0.823 30.997 31.823 -0.005 0.000 0.646 180 V HN 0.620 nan 8.190 nan 0.000 0.447 181 E N 0.620 120.817 120.200 -0.005 0.000 2.023 181 E HA -0.241 4.108 4.350 -0.002 0.000 0.196 181 E C 2.259 178.865 176.600 0.010 0.000 1.003 181 E CA 1.881 58.280 56.400 -0.002 0.000 0.809 181 E CB -0.568 29.122 29.700 -0.016 0.000 0.755 181 E HN 0.686 nan 8.360 nan 0.000 0.449 182 Q N -0.059 119.740 119.800 -0.001 0.000 2.103 182 Q HA -0.233 4.106 4.340 -0.002 0.000 0.213 182 Q C 2.465 178.470 176.000 0.008 0.000 1.008 182 Q CA 2.129 57.936 55.803 0.006 0.000 0.879 182 Q CB -0.477 28.256 28.738 -0.008 0.000 0.946 182 Q HN 0.432 nan 8.270 nan 0.000 0.413 183 I N -0.013 120.551 120.570 -0.010 0.000 2.286 183 I HA -0.269 3.900 4.170 -0.002 0.000 0.248 183 I C 2.721 178.815 176.117 -0.038 0.000 1.115 183 I CA 1.033 62.316 61.300 -0.028 0.000 1.392 183 I CB -0.362 37.622 38.000 -0.027 0.000 1.065 183 I HN 0.220 nan 8.210 nan 0.000 0.418 184 R N 0.229 120.719 120.500 -0.016 0.000 2.055 184 R HA -0.192 4.147 4.340 -0.002 0.000 0.228 184 R C 2.573 178.860 176.300 -0.022 0.000 1.143 184 R CA 1.444 57.528 56.100 -0.027 0.000 0.945 184 R CB -0.584 29.712 30.300 -0.008 0.000 0.841 184 R HN 0.412 nan 8.270 nan 0.000 0.429 185 H N 0.374 119.402 119.070 -0.070 0.000 2.292 185 H HA -0.278 4.277 4.556 -0.002 0.000 0.292 185 H C 2.078 177.357 175.328 -0.082 0.000 1.100 185 H CA 2.592 58.603 56.048 -0.062 0.000 1.238 185 H CB 0.041 29.774 29.762 -0.048 0.000 1.355 185 H HN 0.267 nan 8.280 nan 0.000 0.484 186 Q N 0.815 120.539 119.800 -0.126 0.000 1.998 186 Q HA -0.177 4.162 4.340 -0.002 0.000 0.209 186 Q C 2.817 178.664 176.000 -0.256 0.000 1.002 186 Q CA 2.257 57.919 55.803 -0.234 0.000 0.858 186 Q CB -0.775 27.863 28.738 -0.167 0.000 0.932 186 Q HN 0.601 nan 8.270 nan 0.000 0.416 187 L N 0.189 121.287 121.223 -0.208 0.000 2.034 187 L HA -0.325 4.014 4.340 -0.002 0.000 0.217 187 L C 2.603 179.293 176.870 -0.299 0.000 1.077 187 L CA 2.120 56.821 54.840 -0.233 0.000 0.769 187 L CB -0.675 41.282 42.059 -0.171 0.000 0.890 187 L HN 0.538 nan 8.230 nan 0.000 0.435 188 E N -0.568 119.451 120.200 -0.301 0.000 2.007 188 E HA -0.348 4.001 4.350 -0.002 0.000 0.203 188 E C 2.213 178.624 176.600 -0.316 0.000 1.020 188 E CA 1.735 57.900 56.400 -0.392 0.000 0.845 188 E CB -0.338 29.207 29.700 -0.258 0.000 0.779 188 E HN 0.422 nan 8.360 nan 0.000 0.466 189 H N 0.963 119.798 119.070 -0.392 0.000 2.286 189 H HA -0.248 4.307 4.556 -0.002 0.000 0.284 189 H C 2.187 177.263 175.328 -0.420 0.000 1.116 189 H CA 2.598 58.422 56.048 -0.373 0.000 1.175 189 H CB -0.614 28.892 29.762 -0.427 0.000 1.347 189 H HN 0.354 nan 8.280 nan 0.000 0.475 190 I N 0.409 120.777 120.570 -0.337 0.000 2.208 190 I HA -0.299 3.870 4.170 -0.002 0.000 0.245 190 I C 2.868 178.744 176.117 -0.402 0.000 1.097 190 I CA 1.115 61.984 61.300 -0.718 0.000 1.363 190 I CB -0.332 37.056 38.000 -1.021 0.000 1.051 190 I HN 0.208 nan 8.210 nan 0.000 0.413 191 L N 0.305 121.356 121.223 -0.287 0.000 2.217 191 L HA -0.151 4.188 4.340 -0.002 0.000 0.211 191 L C 2.283 179.114 176.870 -0.064 0.000 1.107 191 L CA 0.764 55.526 54.840 -0.130 0.000 0.783 191 L CB -0.655 41.328 42.059 -0.126 0.000 0.919 191 L HN 0.285 nan 8.230 nan 0.000 0.442 192 N N 0.169 118.789 118.700 -0.133 0.000 2.028 192 N HA -0.189 4.550 4.740 -0.002 0.000 0.194 192 N C 1.740 177.091 175.510 -0.264 0.000 1.050 192 N CA 1.294 54.258 53.050 -0.143 0.000 0.848 192 N CB -0.262 38.115 38.487 -0.183 0.000 1.038 192 N HN 0.266 nan 8.380 nan 0.000 0.423 193 E N 1.005 121.047 120.200 -0.263 0.000 2.130 193 E HA -0.162 4.187 4.350 -0.002 0.000 0.196 193 E C 1.250 177.819 176.600 -0.052 0.000 0.998 193 E CA 0.789 57.093 56.400 -0.159 0.000 0.806 193 E CB -0.093 29.667 29.700 0.101 0.000 0.738 193 E HN 0.425 nan 8.360 nan 0.000 0.459 194 E N 0.032 120.280 120.200 0.080 0.000 2.511 194 E HA -0.075 4.274 4.350 -0.002 0.000 0.196 194 E C -0.318 176.406 176.600 0.206 0.000 1.066 194 E CA 0.104 56.627 56.400 0.205 0.000 0.871 194 E CB -0.102 29.740 29.700 0.236 0.000 0.863 194 E HN 0.343 nan 8.360 nan 0.000 0.520 195 H N -0.423 118.697 119.070 0.083 0.000 2.748 195 H HA -0.166 4.389 4.556 -0.002 0.000 0.322 195 H C -0.108 175.256 175.328 0.061 0.000 1.208 195 H CA 0.691 56.774 56.048 0.059 0.000 1.151 195 H CB -2.088 27.703 29.762 0.049 0.000 1.505 195 H HN 0.186 nan 8.280 nan 0.000 0.429 196 I N -0.126 120.523 120.570 0.132 0.000 2.530 196 I HA 0.530 4.699 4.170 -0.002 0.000 0.297 196 I C 0.937 177.124 176.117 0.116 0.000 1.011 196 I CA -0.829 60.540 61.300 0.116 0.000 1.107 196 I CB 2.013 40.075 38.000 0.104 0.000 1.285 196 I HN 0.271 nan 8.210 nan 0.000 0.436 197 A N 4.656 127.517 122.820 0.068 0.000 2.388 197 A HA 0.534 4.853 4.320 -0.002 0.000 0.257 197 A C -0.600 177.014 177.584 0.049 0.000 1.095 197 A CA 0.107 52.145 52.037 0.001 0.000 0.791 197 A CB -0.164 18.825 19.000 -0.019 0.000 1.029 197 A HN 0.930 nan 8.150 nan 0.000 0.489 198 H N -0.825 118.240 119.070 -0.009 0.000 2.996 198 H HA 0.656 5.211 4.556 -0.002 0.000 0.368 198 H C -1.315 174.006 175.328 -0.011 0.000 1.185 198 H CA -0.869 55.171 56.048 -0.013 0.000 1.160 198 H CB 0.834 30.582 29.762 -0.023 0.000 1.820 198 H HN 0.535 nan 8.280 nan 0.000 0.547 199 E N 3.562 123.819 120.200 0.096 0.000 2.156 199 E HA 0.163 4.512 4.350 -0.002 0.000 0.279 199 E C -2.006 174.670 176.600 0.126 0.000 0.965 199 E CA -2.120 54.316 56.400 0.061 0.000 0.789 199 E CB 1.612 31.327 29.700 0.024 0.000 1.098 199 E HN 0.485 nan 8.360 nan 0.000 0.397 200 P HA -0.267 nan 4.420 nan 0.000 0.217 200 P C 1.363 178.697 177.300 0.056 0.000 1.162 200 P CA 1.397 64.560 63.100 0.105 0.000 0.901 200 P CB 0.208 31.952 31.700 0.073 0.000 0.793 201 R N 0.055 120.578 120.500 0.039 0.000 2.159 201 R HA -0.092 4.247 4.340 -0.002 0.000 0.237 201 R C 1.951 178.263 176.300 0.020 0.000 1.131 201 R CA 1.864 57.978 56.100 0.024 0.000 0.982 201 R CB -1.370 28.940 30.300 0.017 0.000 0.868 201 R HN 0.095 nan 8.270 nan 0.000 0.453 202 A N 0.505 123.342 122.820 0.029 0.000 1.930 202 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 202 A C 2.211 179.801 177.584 0.011 0.000 1.175 202 A CA 1.261 53.311 52.037 0.022 0.000 0.627 202 A CB -0.476 18.544 19.000 0.034 0.000 0.815 202 A HN 0.356 nan 8.150 nan 0.000 0.443 203 L N -0.840 120.390 121.223 0.011 0.000 2.046 203 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 203 L C 2.916 179.776 176.870 -0.016 0.000 1.077 203 L CA 1.254 56.080 54.840 -0.023 0.000 0.747 203 L CB -0.624 41.405 42.059 -0.051 0.000 0.896 203 L HN 0.410 nan 8.230 nan 0.000 0.432 204 Q N 0.099 119.899 119.800 -0.001 0.000 2.077 204 Q HA -0.215 4.124 4.340 -0.002 0.000 0.206 204 Q C 2.325 178.323 176.000 -0.003 0.000 0.989 204 Q CA 1.643 57.446 55.803 -0.000 0.000 0.853 204 Q CB -0.491 28.251 28.738 0.007 0.000 0.907 204 Q HN 0.536 nan 8.270 nan 0.000 0.418 205 L N -0.091 121.131 121.223 -0.001 0.000 2.046 205 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 205 L C 2.501 179.368 176.870 -0.005 0.000 1.077 205 L CA 0.816 55.654 54.840 -0.002 0.000 0.747 205 L CB -0.620 41.438 42.059 -0.001 0.000 0.896 205 L HN 0.191 nan 8.230 nan 0.000 0.432 206 L N -0.072 121.145 121.223 -0.010 0.000 1.955 206 L HA -0.226 4.113 4.340 -0.002 0.000 0.213 206 L C 2.967 179.828 176.870 -0.015 0.000 1.072 206 L CA 1.404 56.236 54.840 -0.014 0.000 0.755 206 L CB -0.875 41.170 42.059 -0.023 0.000 0.888 206 L HN 0.237 nan 8.230 nan 0.000 0.432 207 A N -0.202 122.606 122.820 -0.020 0.000 1.940 207 A HA -0.259 4.060 4.320 -0.002 0.000 0.221 207 A C 2.380 179.959 177.584 -0.009 0.000 1.190 207 A CA 1.798 53.825 52.037 -0.018 0.000 0.647 207 A CB -0.532 18.457 19.000 -0.018 0.000 0.821 207 A HN 0.311 nan 8.150 nan 0.000 0.457 208 R N -0.678 119.818 120.500 -0.006 0.000 2.070 208 R HA -0.094 4.245 4.340 -0.002 0.000 0.232 208 R C 2.492 178.792 176.300 -0.000 0.000 1.138 208 R CA 1.571 57.670 56.100 -0.002 0.000 0.936 208 R CB -1.427 28.872 30.300 -0.000 0.000 0.839 208 R HN 0.543 nan 8.270 nan 0.000 0.429 209 A N 1.314 124.133 122.820 -0.001 0.000 2.024 209 A HA -0.078 4.241 4.320 -0.002 0.000 0.220 209 A C 2.353 179.939 177.584 0.004 0.000 1.164 209 A CA 1.734 53.772 52.037 0.002 0.000 0.643 209 A CB -0.507 18.494 19.000 0.001 0.000 0.806 209 A HN 0.391 nan 8.150 nan 0.000 0.451 210 A N -1.204 121.616 122.820 -0.000 0.000 1.972 210 A HA -0.043 4.275 4.320 -0.002 0.000 0.219 210 A C 1.049 178.635 177.584 0.004 0.000 1.169 210 A CA 1.468 53.505 52.037 0.000 0.000 0.635 210 A CB -0.414 18.582 19.000 -0.007 0.000 0.810 210 A HN 0.661 nan 8.150 nan 0.000 0.446 211 E N -3.065 117.138 120.200 0.004 0.000 2.320 211 E HA -0.211 4.138 4.350 -0.002 0.000 0.234 211 E C 0.767 177.372 176.600 0.009 0.000 1.183 211 E CA 0.509 56.914 56.400 0.008 0.000 0.713 211 E CB -1.607 28.101 29.700 0.013 0.000 1.226 211 E HN 1.543 nan 8.360 nan 0.000 0.382 212 G N -0.790 108.012 108.800 0.004 0.000 2.218 212 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 212 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 212 G C 0.060 174.960 174.900 -0.001 0.000 0.994 212 G CA 0.218 45.320 45.100 0.003 0.000 0.637 212 G HN 0.867 nan 8.290 nan 0.000 0.505 213 S N 0.108 115.808 115.700 -0.001 0.000 2.530 213 S HA 0.671 5.140 4.470 -0.002 0.000 0.322 213 S C 1.397 175.992 174.600 -0.008 0.000 1.085 213 S CA -0.286 57.913 58.200 -0.002 0.000 1.096 213 S CB 1.294 64.498 63.200 0.007 0.000 0.988 213 S HN 0.411 nan 8.310 nan 0.000 0.466 214 L N 3.968 125.183 121.223 -0.014 0.000 2.083 214 L HA -0.045 4.294 4.340 -0.002 0.000 0.209 214 L C 2.724 179.586 176.870 -0.013 0.000 1.083 214 L CA 1.386 56.213 54.840 -0.022 0.000 0.752 214 L CB -0.224 41.818 42.059 -0.030 0.000 0.899 214 L HN 0.766 nan 8.230 nan 0.000 0.433 215 R N 0.115 120.613 120.500 -0.002 0.000 2.066 215 R HA -0.186 4.153 4.340 -0.002 0.000 0.232 215 R C 1.800 178.105 176.300 0.008 0.000 1.131 215 R CA 1.903 58.008 56.100 0.007 0.000 0.955 215 R CB -0.237 30.071 30.300 0.014 0.000 0.851 215 R HN 0.203 nan 8.270 nan 0.000 0.432 216 D N 0.254 120.659 120.400 0.008 0.000 2.133 216 D HA -0.166 4.473 4.640 -0.002 0.000 0.195 216 D C 1.724 178.026 176.300 0.003 0.000 0.997 216 D CA 1.813 55.818 54.000 0.009 0.000 0.840 216 D CB -0.303 40.503 40.800 0.010 0.000 0.947 216 D HN 0.442 nan 8.370 nan 0.000 0.452 217 A N 0.266 123.082 122.820 -0.007 0.000 1.851 217 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 217 A C 2.284 179.857 177.584 -0.018 0.000 1.195 217 A CA 1.183 53.209 52.037 -0.018 0.000 0.622 217 A CB -0.944 18.037 19.000 -0.032 0.000 0.831 217 A HN 0.257 nan 8.150 nan 0.000 0.444 218 L N -0.468 120.744 121.223 -0.017 0.000 2.191 218 L HA -0.130 4.209 4.340 -0.002 0.000 0.212 218 L C 2.724 179.603 176.870 0.015 0.000 1.103 218 L CA 1.187 56.021 54.840 -0.010 0.000 0.769 218 L CB -0.249 41.811 42.059 0.002 0.000 0.908 218 L HN 0.328 nan 8.230 nan 0.000 0.438 219 S N -0.308 115.403 115.700 0.018 0.000 2.395 219 S HA 0.002 4.471 4.470 -0.002 0.000 0.225 219 S C 1.911 176.526 174.600 0.026 0.000 1.027 219 S CA 0.795 59.013 58.200 0.029 0.000 0.965 219 S CB -0.039 63.178 63.200 0.027 0.000 0.812 219 S HN 0.287 nan 8.310 nan 0.000 0.482 220 L N 0.837 122.068 121.223 0.015 0.000 2.156 220 L HA -0.070 4.269 4.340 -0.002 0.000 0.208 220 L C 2.580 179.457 176.870 0.011 0.000 1.095 220 L CA 0.966 55.813 54.840 0.012 0.000 0.770 220 L CB -0.979 41.083 42.059 0.005 0.000 0.914 220 L HN 0.269 nan 8.230 nan 0.000 0.439 221 T N -0.914 113.643 114.554 0.005 0.000 2.643 221 T HA -0.237 4.112 4.350 -0.002 0.000 0.264 221 T C 1.614 176.329 174.700 0.026 0.000 1.045 221 T CA 1.706 63.808 62.100 0.002 0.000 1.155 221 T CB -0.270 68.587 68.868 -0.019 0.000 0.863 221 T HN 0.285 nan 8.240 nan 0.000 0.420 222 D N 0.627 121.053 120.400 0.043 0.000 2.158 222 D HA -0.133 4.506 4.640 -0.002 0.000 0.197 222 D C 2.219 178.552 176.300 0.056 0.000 0.995 222 D CA 1.180 55.223 54.000 0.072 0.000 0.846 222 D CB -0.253 40.608 40.800 0.101 0.000 0.941 222 D HN 0.518 nan 8.370 nan 0.000 0.456 223 Q N -0.102 119.722 119.800 0.040 0.000 2.084 223 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 223 Q C 2.059 178.074 176.000 0.024 0.000 0.978 223 Q CA 1.703 57.525 55.803 0.031 0.000 0.844 223 Q CB -0.137 28.615 28.738 0.024 0.000 0.898 223 Q HN 0.222 nan 8.270 nan 0.000 0.426 224 A N 1.539 124.372 122.820 0.021 0.000 1.859 224 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 224 A C 2.033 179.630 177.584 0.022 0.000 1.209 224 A CA 2.059 54.107 52.037 0.018 0.000 0.639 224 A CB -1.200 17.809 19.000 0.015 0.000 0.835 224 A HN 0.558 nan 8.150 nan 0.000 0.450 225 I N -0.181 120.407 120.570 0.030 0.000 2.143 225 I HA -0.390 3.779 4.170 -0.002 0.000 0.245 225 I C 2.894 179.024 176.117 0.022 0.000 1.068 225 I CA 1.597 62.916 61.300 0.033 0.000 1.326 225 I CB -0.920 37.109 38.000 0.048 0.000 1.028 225 I HN 0.410 nan 8.210 nan 0.000 0.412 226 A N 1.497 124.329 122.820 0.021 0.000 1.834 226 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 226 A C 2.442 180.031 177.584 0.007 0.000 1.203 226 A CA 2.602 54.646 52.037 0.010 0.000 0.621 226 A CB -1.150 17.858 19.000 0.013 0.000 0.841 226 A HN 0.560 nan 8.150 nan 0.000 0.446 227 S N -0.782 114.923 115.700 0.009 0.000 2.595 227 S HA 0.182 4.651 4.470 -0.002 0.000 0.235 227 S C 1.377 175.979 174.600 0.004 0.000 0.974 227 S CA 0.994 59.197 58.200 0.005 0.000 0.942 227 S CB -0.420 62.782 63.200 0.004 0.000 0.766 227 S HN 0.786 nan 8.310 nan 0.000 0.536 228 G N 0.150 108.955 108.800 0.008 0.000 3.044 228 G HA2 0.217 4.176 3.960 -0.002 0.000 0.223 228 G HA3 0.217 4.176 3.960 -0.002 0.000 0.223 228 G C 0.108 175.012 174.900 0.007 0.000 1.123 228 G CA 0.188 45.293 45.100 0.008 0.000 0.765 228 G HN 0.439 nan 8.290 nan 0.000 0.546 229 D N -1.148 119.254 120.400 0.005 0.000 2.835 229 D HA -0.124 4.515 4.640 -0.002 0.000 0.230 229 D C 1.494 177.796 176.300 0.004 0.000 1.130 229 D CA 1.770 55.771 54.000 0.002 0.000 0.738 229 D CB -1.335 39.465 40.800 -0.000 0.000 1.090 229 D HN 1.052 nan 8.370 nan 0.000 0.433 230 G N -1.048 107.758 108.800 0.010 0.000 2.376 230 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.208 230 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.208 230 G C 0.197 175.113 174.900 0.027 0.000 1.032 230 G CA 0.245 45.356 45.100 0.017 0.000 0.641 230 G HN 0.478 nan 8.290 nan 0.000 0.503 231 Q N 0.142 119.955 119.800 0.023 0.000 2.245 231 Q HA 0.610 4.949 4.340 -0.002 0.000 0.256 231 Q C -0.586 175.433 176.000 0.032 0.000 0.942 231 Q CA -0.636 55.184 55.803 0.028 0.000 0.896 231 Q CB 2.828 31.576 28.738 0.017 0.000 1.272 231 Q HN 0.133 nan 8.270 nan 0.000 0.442 232 V N 3.009 122.951 119.914 0.047 0.000 2.270 232 V HA 0.148 4.267 4.120 -0.002 0.000 0.263 232 V C -0.197 175.926 176.094 0.047 0.000 1.066 232 V CA -0.203 62.125 62.300 0.047 0.000 0.857 232 V CB 0.350 32.209 31.823 0.059 0.000 1.099 232 V HN 0.767 nan 8.190 nan 0.000 0.476 233 S N 2.176 117.893 115.700 0.028 0.000 2.549 233 S HA 0.336 4.805 4.470 -0.002 0.000 0.297 233 S C 1.169 175.779 174.600 0.017 0.000 1.115 233 S CA -0.403 57.810 58.200 0.021 0.000 1.059 233 S CB 1.642 64.848 63.200 0.010 0.000 1.046 233 S HN 0.499 nan 8.310 nan 0.000 0.506 234 T N 2.082 116.645 114.554 0.016 0.000 2.685 234 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 234 T C 1.880 176.583 174.700 0.004 0.000 1.034 234 T CA 1.899 64.005 62.100 0.011 0.000 1.149 234 T CB -0.420 68.453 68.868 0.009 0.000 0.860 234 T HN 0.657 nan 8.240 nan 0.000 0.449 235 Q N 0.437 120.238 119.800 0.002 0.000 2.002 235 Q HA -0.110 4.229 4.340 -0.002 0.000 0.204 235 Q C 2.815 178.813 176.000 -0.003 0.000 0.988 235 Q CA 1.718 57.520 55.803 -0.002 0.000 0.843 235 Q CB -0.408 28.328 28.738 -0.003 0.000 0.908 235 Q HN 0.594 nan 8.270 nan 0.000 0.420 236 A N 0.362 123.182 122.820 0.000 0.000 1.898 236 A HA -0.106 4.213 4.320 -0.002 0.000 0.216 236 A C 2.369 179.952 177.584 -0.001 0.000 1.181 236 A CA 1.277 53.314 52.037 0.000 0.000 0.620 236 A CB -0.685 18.317 19.000 0.004 0.000 0.819 236 A HN 0.207 nan 8.150 nan 0.000 0.442 237 V N 1.037 120.952 119.914 0.003 0.000 2.407 237 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 237 V C 3.015 179.106 176.094 -0.004 0.000 1.055 237 V CA 2.395 64.696 62.300 0.001 0.000 1.049 237 V CB -0.723 31.103 31.823 0.005 0.000 0.662 237 V HN 0.820 nan 8.190 nan 0.000 0.455 238 S N 0.839 116.535 115.700 -0.006 0.000 2.371 238 S HA -0.051 4.418 4.470 -0.002 0.000 0.224 238 S C 2.117 176.706 174.600 -0.019 0.000 1.029 238 S CA 1.077 59.270 58.200 -0.012 0.000 0.978 238 S CB -0.464 62.729 63.200 -0.010 0.000 0.833 238 S HN 0.532 nan 8.310 nan 0.000 0.466 239 A N 1.963 124.772 122.820 -0.018 0.000 1.972 239 A HA 0.090 4.409 4.320 -0.002 0.000 0.219 239 A C 2.277 179.846 177.584 -0.025 0.000 1.169 239 A CA 1.565 53.588 52.037 -0.024 0.000 0.635 239 A CB -0.725 18.263 19.000 -0.020 0.000 0.810 239 A HN 0.651 nan 8.150 nan 0.000 0.446 240 M N -0.628 118.961 119.600 -0.017 0.000 2.123 240 M HA 0.011 4.490 4.480 -0.002 0.000 0.263 240 M C 1.351 177.641 176.300 -0.016 0.000 1.069 240 M CA 1.602 56.894 55.300 -0.013 0.000 1.133 240 M CB -0.167 32.429 32.600 -0.005 0.000 1.356 240 M HN 0.320 nan 8.290 nan 0.000 0.415 241 L N 0.400 121.614 121.223 -0.016 0.000 2.610 241 L HA 0.147 4.486 4.340 -0.002 0.000 0.232 241 L C 1.223 178.076 176.870 -0.028 0.000 1.149 241 L CA 0.422 55.252 54.840 -0.016 0.000 0.872 241 L CB -0.797 41.256 42.059 -0.011 0.000 0.992 241 L HN 0.738 nan 8.230 nan 0.000 0.447 242 G N 0.065 108.840 108.800 -0.041 0.000 2.179 242 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.257 242 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.257 242 G C 0.421 175.282 174.900 -0.065 0.000 1.010 242 G CA 0.437 45.497 45.100 -0.066 0.000 0.736 242 G HN 0.304 nan 8.290 nan 0.000 0.513 243 T N 0.667 115.195 114.554 -0.043 0.000 2.946 243 T HA 0.318 4.667 4.350 -0.002 0.000 0.312 243 T C 1.122 175.798 174.700 -0.041 0.000 1.066 243 T CA 0.265 62.345 62.100 -0.034 0.000 1.138 243 T CB 0.748 69.603 68.868 -0.022 0.000 1.014 243 T HN 0.356 nan 8.240 nan 0.000 0.544 244 L N 3.385 124.588 121.223 -0.034 0.000 2.399 244 L HA 0.341 4.680 4.340 -0.002 0.000 0.266 244 L C 0.624 177.480 176.870 -0.024 0.000 1.114 244 L CA -1.022 53.797 54.840 -0.035 0.000 0.804 244 L CB 0.647 42.691 42.059 -0.027 0.000 1.146 244 L HN 0.704 nan 8.230 nan 0.000 0.451 245 D N 0.081 120.466 120.400 -0.025 0.000 2.280 245 D HA -0.002 4.637 4.640 -0.002 0.000 0.243 245 D C 0.382 176.675 176.300 -0.012 0.000 1.129 245 D CA -0.475 53.515 54.000 -0.017 0.000 0.848 245 D CB 1.418 42.207 40.800 -0.018 0.000 1.107 245 D HN 0.417 nan 8.370 nan 0.000 0.471 246 D N 1.868 122.264 120.400 -0.007 0.000 2.170 246 D HA -0.264 4.375 4.640 -0.002 0.000 0.193 246 D C 1.184 177.482 176.300 -0.002 0.000 1.004 246 D CA 1.130 55.129 54.000 -0.002 0.000 0.860 246 D CB 0.062 40.862 40.800 0.001 0.000 0.931 246 D HN 0.563 nan 8.370 nan 0.000 0.448 247 D N 0.323 120.720 120.400 -0.004 0.000 2.154 247 D HA -0.227 4.412 4.640 -0.002 0.000 0.190 247 D C 1.986 178.284 176.300 -0.004 0.000 1.003 247 D CA 1.474 55.471 54.000 -0.004 0.000 0.849 247 D CB -0.413 40.384 40.800 -0.006 0.000 0.942 247 D HN 0.331 nan 8.370 nan 0.000 0.446 248 Q N -0.588 119.209 119.800 -0.006 0.000 2.152 248 Q HA -0.189 4.150 4.340 -0.002 0.000 0.206 248 Q C 2.052 178.055 176.000 0.005 0.000 0.985 248 Q CA 1.906 57.707 55.803 -0.003 0.000 0.863 248 Q CB -0.197 28.534 28.738 -0.012 0.000 0.904 248 Q HN 0.373 nan 8.270 nan 0.000 0.422 249 A N 0.366 123.189 122.820 0.005 0.000 1.841 249 A HA -0.184 4.135 4.320 -0.002 0.000 0.214 249 A C 1.939 179.527 177.584 0.006 0.000 1.195 249 A CA 1.307 53.351 52.037 0.012 0.000 0.611 249 A CB -0.980 18.028 19.000 0.014 0.000 0.835 249 A HN 0.452 nan 8.150 nan 0.000 0.443 250 L N 0.568 121.792 121.223 0.001 0.000 2.021 250 L HA -0.201 4.138 4.340 -0.002 0.000 0.215 250 L C 2.499 179.360 176.870 -0.015 0.000 1.074 250 L CA 2.753 57.589 54.840 -0.006 0.000 0.760 250 L CB -1.037 41.019 42.059 -0.004 0.000 0.889 250 L HN 0.349 nan 8.230 nan 0.000 0.433 251 S N -0.554 115.140 115.700 -0.010 0.000 2.374 251 S HA -0.241 4.228 4.470 -0.002 0.000 0.227 251 S C 1.937 176.527 174.600 -0.016 0.000 1.037 251 S CA 1.801 59.994 58.200 -0.012 0.000 1.024 251 S CB -0.549 62.648 63.200 -0.005 0.000 0.861 251 S HN 0.485 nan 8.310 nan 0.000 0.456 252 L N 1.064 122.282 121.223 -0.008 0.000 1.973 252 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 252 L C 2.300 179.144 176.870 -0.043 0.000 1.073 252 L CA 1.149 55.983 54.840 -0.010 0.000 0.746 252 L CB -0.596 41.473 42.059 0.016 0.000 0.891 252 L HN 0.146 nan 8.230 nan 0.000 0.433 253 V N -0.035 119.850 119.914 -0.048 0.000 2.277 253 V HA -0.427 3.692 4.120 -0.002 0.000 0.255 253 V C 2.358 178.376 176.094 -0.126 0.000 1.074 253 V CA 2.356 64.600 62.300 -0.092 0.000 1.058 253 V CB -0.724 31.062 31.823 -0.062 0.000 0.656 253 V HN 0.510 nan 8.190 nan 0.000 0.449 254 E N 0.024 120.174 120.200 -0.082 0.000 2.015 254 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 254 E C 2.289 178.835 176.600 -0.091 0.000 0.991 254 E CA 1.191 57.542 56.400 -0.080 0.000 0.802 254 E CB -0.416 29.255 29.700 -0.048 0.000 0.759 254 E HN 0.584 nan 8.360 nan 0.000 0.447 255 A N 1.226 124.006 122.820 -0.067 0.000 2.186 255 A HA -0.189 4.130 4.320 -0.002 0.000 0.219 255 A C 1.995 179.532 177.584 -0.078 0.000 1.159 255 A CA 1.273 53.273 52.037 -0.060 0.000 0.680 255 A CB -0.559 18.422 19.000 -0.033 0.000 0.787 255 A HN 0.315 nan 8.150 nan 0.000 0.467 256 M N -0.008 119.520 119.600 -0.119 0.000 2.325 256 M HA -0.041 4.438 4.480 -0.002 0.000 0.265 256 M C 1.894 178.071 176.300 -0.204 0.000 1.094 256 M CA 1.963 57.177 55.300 -0.144 0.000 1.161 256 M CB -0.073 32.407 32.600 -0.200 0.000 1.358 256 M HN 0.332 nan 8.290 nan 0.000 0.446 257 V N -1.991 117.741 119.914 -0.303 0.000 2.719 257 V HA -0.024 4.095 4.120 -0.002 0.000 0.252 257 V C 1.457 177.453 176.094 -0.164 0.000 1.065 257 V CA 1.433 63.592 62.300 -0.236 0.000 1.086 257 V CB -1.151 30.535 31.823 -0.229 0.000 0.700 257 V HN 0.490 nan 8.190 nan 0.000 0.467 258 E N 0.949 121.038 120.200 -0.184 0.000 2.478 258 E HA 0.226 4.575 4.350 -0.002 0.000 0.198 258 E C 1.583 178.016 176.600 -0.277 0.000 1.046 258 E CA 0.677 56.935 56.400 -0.235 0.000 0.870 258 E CB -0.144 29.479 29.700 -0.129 0.000 0.818 258 E HN 0.851 nan 8.360 nan 0.000 0.527 259 A N 1.553 124.270 122.820 -0.173 0.000 3.153 259 A HA -0.224 4.095 4.320 -0.002 0.000 0.265 259 A C 0.658 178.227 177.584 -0.025 0.000 1.212 259 A CA 0.802 52.807 52.037 -0.053 0.000 1.018 259 A CB -2.190 16.775 19.000 -0.058 0.000 1.130 259 A HN 0.344 nan 8.150 nan 0.000 0.873 260 N N 0.984 119.656 118.700 -0.046 0.000 2.498 260 N HA 0.314 5.053 4.740 -0.002 0.000 0.277 260 N C 1.400 176.906 175.510 -0.006 0.000 1.208 260 N CA 1.114 54.149 53.050 -0.024 0.000 1.029 260 N CB -0.241 38.227 38.487 -0.032 0.000 1.403 260 N HN 0.543 nan 8.380 nan 0.000 0.500 261 G N 2.613 111.417 108.800 0.007 0.000 2.587 261 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.217 261 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.217 261 G C 1.008 175.913 174.900 0.008 0.000 1.240 261 G CA 0.898 46.005 45.100 0.012 0.000 0.794 261 G HN 0.712 nan 8.290 nan 0.000 0.580 262 E N 0.188 120.392 120.200 0.007 0.000 2.136 262 E HA -0.311 4.038 4.350 -0.002 0.000 0.202 262 E C 2.462 179.067 176.600 0.008 0.000 1.019 262 E CA 1.673 58.078 56.400 0.007 0.000 0.819 262 E CB -0.149 29.555 29.700 0.006 0.000 0.739 262 E HN 0.475 nan 8.360 nan 0.000 0.458 263 R N -0.236 120.266 120.500 0.004 0.000 2.119 263 R HA -0.027 4.312 4.340 -0.002 0.000 0.222 263 R C 2.292 178.597 176.300 0.008 0.000 1.088 263 R CA 0.893 56.996 56.100 0.004 0.000 0.984 263 R CB -0.019 30.279 30.300 -0.004 0.000 0.884 263 R HN 0.070 nan 8.270 nan 0.000 0.447 264 V N 0.838 120.755 119.914 0.006 0.000 2.261 264 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 264 V C 2.326 178.433 176.094 0.023 0.000 1.047 264 V CA 1.630 63.937 62.300 0.011 0.000 1.015 264 V CB -0.314 31.513 31.823 0.008 0.000 0.642 264 V HN 0.350 nan 8.190 nan 0.000 0.446 265 M N -0.106 119.504 119.600 0.017 0.000 2.080 265 M HA -0.134 4.345 4.480 -0.002 0.000 0.260 265 M C 2.344 178.664 176.300 0.033 0.000 1.068 265 M CA 2.338 57.649 55.300 0.019 0.000 1.109 265 M CB -1.549 31.058 32.600 0.011 0.000 1.342 265 M HN 0.404 nan 8.290 nan 0.000 0.405 266 A N -0.515 122.323 122.820 0.029 0.000 2.014 266 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 266 A C 2.176 179.786 177.584 0.044 0.000 1.163 266 A CA 0.852 52.909 52.037 0.033 0.000 0.652 266 A CB -0.629 18.385 19.000 0.023 0.000 0.808 266 A HN 0.365 nan 8.150 nan 0.000 0.449 267 L N -0.017 121.232 121.223 0.044 0.000 2.056 267 L HA -0.054 4.285 4.340 -0.002 0.000 0.207 267 L C 2.243 179.167 176.870 0.090 0.000 1.078 267 L CA 1.470 56.340 54.840 0.051 0.000 0.749 267 L CB -0.496 41.587 42.059 0.040 0.000 0.901 267 L HN 0.430 nan 8.230 nan 0.000 0.433 268 I N -0.628 120.014 120.570 0.121 0.000 2.179 268 I HA -0.340 3.829 4.170 -0.002 0.000 0.242 268 I C 2.407 178.675 176.117 0.253 0.000 1.088 268 I CA 1.452 62.889 61.300 0.228 0.000 1.357 268 I CB -0.484 37.610 38.000 0.156 0.000 1.051 268 I HN 0.449 nan 8.210 nan 0.000 0.409 269 N N 1.175 119.965 118.700 0.150 0.000 2.060 269 N HA -0.267 4.472 4.740 -0.002 0.000 0.195 269 N C 1.723 177.297 175.510 0.107 0.000 1.028 269 N CA 1.959 55.085 53.050 0.127 0.000 0.861 269 N CB -0.071 38.460 38.487 0.074 0.000 1.029 269 N HN 0.440 nan 8.380 nan 0.000 0.428 270 E N 0.056 120.300 120.200 0.075 0.000 2.110 270 E HA -0.122 4.227 4.350 -0.002 0.000 0.193 270 E C 2.001 178.613 176.600 0.019 0.000 0.988 270 E CA 0.975 57.399 56.400 0.040 0.000 0.804 270 E CB -0.117 29.599 29.700 0.027 0.000 0.745 270 E HN 0.476 nan 8.360 nan 0.000 0.458 271 A N 1.570 124.411 122.820 0.035 0.000 1.877 271 A HA -0.112 4.206 4.320 -0.002 0.000 0.216 271 A C 2.437 179.922 177.584 -0.165 0.000 1.186 271 A CA 1.626 53.621 52.037 -0.070 0.000 0.620 271 A CB -0.735 18.236 19.000 -0.050 0.000 0.822 271 A HN 0.295 nan 8.150 nan 0.000 0.443 272 A N -0.038 122.788 122.820 0.009 0.000 1.917 272 A HA 0.034 4.353 4.320 -0.002 0.000 0.219 272 A C 2.503 180.083 177.584 -0.007 0.000 1.182 272 A CA 2.484 54.561 52.037 0.067 0.000 0.633 272 A CB -1.080 18.148 19.000 0.380 0.000 0.819 272 A HN 1.129 nan 8.150 nan 0.000 0.448 273 A N -0.030 122.795 122.820 0.009 0.000 1.877 273 A HA -0.179 4.140 4.320 -0.002 0.000 0.216 273 A C 2.156 179.714 177.584 -0.043 0.000 1.186 273 A CA 1.508 53.543 52.037 -0.005 0.000 0.620 273 A CB -0.487 18.516 19.000 0.006 0.000 0.822 273 A HN 0.579 nan 8.150 nan 0.000 0.443 274 R N -0.828 119.630 120.500 -0.070 0.000 2.328 274 R HA 0.143 4.482 4.340 -0.002 0.000 0.207 274 R C 0.959 177.186 176.300 -0.122 0.000 1.056 274 R CA 0.425 56.474 56.100 -0.085 0.000 1.016 274 R CB -0.474 29.775 30.300 -0.085 0.000 0.872 274 R HN 0.739 nan 8.270 nan 0.000 0.471 275 G N 2.103 110.803 108.800 -0.166 0.000 2.385 275 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.294 275 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.294 275 G C -0.123 174.618 174.900 -0.265 0.000 1.070 275 G CA -0.251 44.731 45.100 -0.195 0.000 1.172 275 G HN 0.248 nan 8.290 nan 0.000 0.516 276 I N -0.099 120.206 120.570 -0.442 0.000 2.440 276 I HA 0.254 4.423 4.170 -0.002 0.000 0.294 276 I C 1.002 176.819 176.117 -0.501 0.000 0.995 276 I CA -0.660 60.384 61.300 -0.426 0.000 1.306 276 I CB 1.391 39.100 38.000 -0.485 0.000 1.407 276 I HN 0.432 nan 8.210 nan 0.000 0.501 277 E N 5.029 125.066 120.200 -0.272 0.000 2.292 277 E HA -0.061 4.288 4.350 -0.002 0.000 0.265 277 E C 0.071 176.595 176.600 -0.127 0.000 1.093 277 E CA 0.040 56.332 56.400 -0.180 0.000 0.922 277 E CB 0.426 30.089 29.700 -0.062 0.000 1.001 277 E HN 0.467 nan 8.360 nan 0.000 0.444 278 W N 3.636 124.940 121.300 0.006 0.000 2.321 278 W HA -0.223 4.436 4.660 -0.001 0.000 0.306 278 W C 2.106 178.628 176.519 0.005 0.000 1.217 278 W CA 1.118 58.466 57.345 0.006 0.000 1.257 278 W CB -0.016 29.449 29.460 0.009 0.000 1.145 278 W HN 0.687 nan 8.180 nan 0.000 0.509 279 E N 0.475 120.812 120.200 0.229 0.000 2.160 279 E HA -0.233 4.116 4.350 -0.002 0.000 0.195 279 E C 2.209 178.863 176.600 0.090 0.000 0.991 279 E CA 1.337 57.818 56.400 0.135 0.000 0.810 279 E CB -0.223 29.536 29.700 0.097 0.000 0.742 279 E HN 0.218 nan 8.360 nan 0.000 0.466 280 A N 0.872 123.731 122.820 0.065 0.000 1.845 280 A HA -0.201 4.118 4.320 -0.002 0.000 0.215 280 A C 2.101 179.708 177.584 0.039 0.000 1.195 280 A CA 1.376 53.431 52.037 0.030 0.000 0.616 280 A CB -0.914 18.081 19.000 -0.007 0.000 0.832 280 A HN 0.347 nan 8.150 nan 0.000 0.443 281 L N -0.192 121.065 121.223 0.056 0.000 1.991 281 L HA -0.270 4.069 4.340 -0.002 0.000 0.221 281 L C 2.589 179.503 176.870 0.073 0.000 1.079 281 L CA 2.191 57.077 54.840 0.077 0.000 0.778 281 L CB -0.498 41.659 42.059 0.163 0.000 0.893 281 L HN 0.481 nan 8.230 nan 0.000 0.437 282 L N -1.930 119.346 121.223 0.088 0.000 2.043 282 L HA -0.271 4.068 4.340 -0.002 0.000 0.212 282 L C 2.376 179.255 176.870 0.016 0.000 1.075 282 L CA 1.312 56.180 54.840 0.047 0.000 0.752 282 L CB -0.729 41.357 42.059 0.044 0.000 0.891 282 L HN 0.178 nan 8.230 nan 0.000 0.432 283 V N -0.184 119.744 119.914 0.023 0.000 2.343 283 V HA -0.266 3.853 4.120 -0.002 0.000 0.247 283 V C 2.489 178.597 176.094 0.024 0.000 1.051 283 V CA 1.981 64.289 62.300 0.013 0.000 1.036 283 V CB -0.462 31.371 31.823 0.017 0.000 0.654 283 V HN 0.441 nan 8.190 nan 0.000 0.451 284 E N 0.201 120.418 120.200 0.028 0.000 2.077 284 E HA -0.205 4.144 4.350 -0.002 0.000 0.193 284 E C 2.129 178.753 176.600 0.039 0.000 0.989 284 E CA 1.679 58.098 56.400 0.032 0.000 0.800 284 E CB -0.291 29.423 29.700 0.024 0.000 0.746 284 E HN 0.551 nan 8.360 nan 0.000 0.452 285 M N -0.271 119.349 119.600 0.033 0.000 2.077 285 M HA -0.115 4.364 4.480 -0.002 0.000 0.261 285 M C 2.326 178.658 176.300 0.054 0.000 1.070 285 M CA 1.287 56.607 55.300 0.033 0.000 1.125 285 M CB -0.407 32.203 32.600 0.017 0.000 1.339 285 M HN 0.150 nan 8.290 nan 0.000 0.409 286 L N 0.017 121.258 121.223 0.030 0.000 2.089 286 L HA -0.225 4.114 4.340 -0.002 0.000 0.213 286 L C 2.594 179.575 176.870 0.183 0.000 1.079 286 L CA 1.449 56.319 54.840 0.050 0.000 0.758 286 L CB -1.163 40.849 42.059 -0.078 0.000 0.891 286 L HN 0.470 nan 8.230 nan 0.000 0.433 287 G N -0.577 108.297 108.800 0.123 0.000 2.394 287 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.215 287 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.215 287 G C 1.605 176.610 174.900 0.175 0.000 1.165 287 G CA 0.335 45.522 45.100 0.144 0.000 0.784 287 G HN 0.214 nan 8.290 nan 0.000 0.535 288 L N 0.099 121.392 121.223 0.116 0.000 2.005 288 L HA 0.043 4.382 4.340 -0.002 0.000 0.207 288 L C 2.855 179.780 176.870 0.092 0.000 1.072 288 L CA 0.537 55.428 54.840 0.084 0.000 0.744 288 L CB -0.406 41.681 42.059 0.046 0.000 0.895 288 L HN 0.140 nan 8.230 nan 0.000 0.433 289 L N -0.561 120.735 121.223 0.121 0.000 2.189 289 L HA -0.314 4.025 4.340 -0.002 0.000 0.214 289 L C 2.668 179.630 176.870 0.153 0.000 1.097 289 L CA 1.367 56.295 54.840 0.146 0.000 0.764 289 L CB -0.936 41.260 42.059 0.229 0.000 0.900 289 L HN 0.530 nan 8.230 nan 0.000 0.436 290 H N 0.107 119.237 119.070 0.100 0.000 2.317 290 H HA -0.089 4.466 4.556 -0.002 0.000 0.304 290 H C 2.343 177.675 175.328 0.007 0.000 1.067 290 H CA 0.810 56.879 56.048 0.035 0.000 1.352 290 H CB 0.232 30.029 29.762 0.059 0.000 1.398 290 H HN 0.109 nan 8.280 nan 0.000 0.510 291 R N 1.023 121.402 120.500 -0.202 0.000 2.097 291 R HA -0.132 4.207 4.340 -0.002 0.000 0.236 291 R C 2.767 178.964 176.300 -0.172 0.000 1.135 291 R CA 1.289 57.247 56.100 -0.236 0.000 0.934 291 R CB -1.062 29.206 30.300 -0.054 0.000 0.846 291 R HN 0.466 nan 8.270 nan 0.000 0.431 292 I N 0.554 121.077 120.570 -0.078 0.000 2.113 292 I HA -0.357 3.812 4.170 -0.002 0.000 0.242 292 I C 2.347 178.424 176.117 -0.068 0.000 1.057 292 I CA 1.922 63.193 61.300 -0.048 0.000 1.314 292 I CB -0.548 37.447 38.000 -0.008 0.000 1.022 292 I HN 0.174 nan 8.210 nan 0.000 0.408 293 A N -0.234 122.536 122.820 -0.084 0.000 2.067 293 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 293 A C 2.302 179.808 177.584 -0.130 0.000 1.158 293 A CA 1.214 53.197 52.037 -0.090 0.000 0.661 293 A CB -0.326 18.621 19.000 -0.089 0.000 0.801 293 A HN 0.339 nan 8.150 nan 0.000 0.452 294 M N -0.968 118.507 119.600 -0.209 0.000 2.287 294 M HA -0.017 4.462 4.480 -0.002 0.000 0.266 294 M C 2.100 178.324 176.300 -0.127 0.000 1.079 294 M CA 1.036 56.207 55.300 -0.215 0.000 1.146 294 M CB -0.659 31.718 32.600 -0.372 0.000 1.374 294 M HN 0.253 nan 8.290 nan 0.000 0.435 295 V N 0.592 120.443 119.914 -0.106 0.000 2.427 295 V HA -0.259 3.860 4.120 -0.002 0.000 0.248 295 V C 2.253 178.318 176.094 -0.048 0.000 1.051 295 V CA 1.420 63.681 62.300 -0.065 0.000 1.048 295 V CB -0.691 31.102 31.823 -0.051 0.000 0.666 295 V HN 0.515 nan 8.190 nan 0.000 0.456 296 Q N -0.667 119.104 119.800 -0.048 0.000 2.112 296 Q HA -0.278 4.061 4.340 -0.002 0.000 0.206 296 Q C 2.230 178.209 176.000 -0.035 0.000 0.987 296 Q CA 1.947 57.729 55.803 -0.035 0.000 0.858 296 Q CB -0.387 28.331 28.738 -0.033 0.000 0.905 296 Q HN 0.513 nan 8.270 nan 0.000 0.420 297 L N 0.681 121.877 121.223 -0.044 0.000 1.948 297 L HA -0.087 4.252 4.340 -0.002 0.000 0.212 297 L C 0.820 177.672 176.870 -0.031 0.000 1.074 297 L CA 1.830 56.648 54.840 -0.038 0.000 0.753 297 L CB -0.306 41.726 42.059 -0.045 0.000 0.888 297 L HN 0.150 nan 8.230 nan 0.000 0.432 298 S N -2.267 113.413 115.700 -0.033 0.000 2.502 298 S HA 0.506 4.975 4.470 -0.002 0.000 0.304 298 S C -1.978 172.605 174.600 -0.027 0.000 1.097 298 S CA -1.280 56.904 58.200 -0.026 0.000 1.045 298 S CB 1.479 64.666 63.200 -0.021 0.000 1.019 298 S HN 0.030 nan 8.310 nan 0.000 0.481 299 P HA -0.126 nan 4.420 nan 0.000 0.216 299 P C 1.626 178.914 177.300 -0.019 0.000 1.153 299 P CA 2.031 65.119 63.100 -0.020 0.000 0.858 299 P CB -0.134 31.557 31.700 -0.014 0.000 0.789 300 A N 0.179 122.989 122.820 -0.017 0.000 2.024 300 A HA -0.141 4.178 4.320 -0.002 0.000 0.220 300 A C 2.248 179.822 177.584 -0.017 0.000 1.164 300 A CA 1.889 53.918 52.037 -0.014 0.000 0.643 300 A CB -1.579 17.414 19.000 -0.011 0.000 0.806 300 A HN 0.226 nan 8.150 nan 0.000 0.451 301 A N -1.235 121.570 122.820 -0.025 0.000 2.225 301 A HA 0.188 4.507 4.320 -0.002 0.000 0.215 301 A C 0.940 178.505 177.584 -0.032 0.000 1.164 301 A CA 0.647 52.665 52.037 -0.031 0.000 0.710 301 A CB -0.595 18.374 19.000 -0.051 0.000 0.780 301 A HN 0.616 nan 8.150 nan 0.000 0.473 302 L N 0.721 121.928 121.223 -0.026 0.000 2.313 302 L HA 0.571 4.910 4.340 -0.002 0.000 0.282 302 L C 0.871 177.737 176.870 -0.007 0.000 1.092 302 L CA -0.076 54.752 54.840 -0.019 0.000 0.831 302 L CB 0.372 42.420 42.059 -0.018 0.000 1.159 302 L HN 0.167 nan 8.230 nan 0.000 0.442 303 G N 3.260 112.060 108.800 0.000 0.000 2.664 303 G HA2 -0.044 3.914 3.960 -0.002 0.000 0.242 303 G HA3 -0.044 3.914 3.960 -0.002 0.000 0.242 303 G C 0.713 175.615 174.900 0.004 0.000 1.225 303 G CA -0.377 44.727 45.100 0.006 0.000 0.849 303 G HN 0.803 nan 8.290 nan 0.000 0.581 304 N N 0.425 119.128 118.700 0.005 0.000 2.364 304 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 304 N C 1.643 177.156 175.510 0.005 0.000 1.022 304 N CA 1.104 54.156 53.050 0.004 0.000 0.883 304 N CB 0.037 38.526 38.487 0.004 0.000 0.965 304 N HN 0.588 nan 8.380 nan 0.000 0.438 305 D N 0.644 121.049 120.400 0.008 0.000 2.144 305 D HA -0.104 4.535 4.640 -0.002 0.000 0.200 305 D C 1.591 177.896 176.300 0.008 0.000 0.978 305 D CA 0.800 54.806 54.000 0.009 0.000 0.833 305 D CB -0.086 40.722 40.800 0.014 0.000 0.961 305 D HN 0.302 nan 8.370 nan 0.000 0.470 306 M N 0.613 120.218 119.600 0.007 0.000 2.595 306 M HA 0.196 4.675 4.480 -0.002 0.000 0.248 306 M C 2.242 178.544 176.300 0.003 0.000 1.119 306 M CA 0.067 55.370 55.300 0.006 0.000 1.079 306 M CB -0.622 31.982 32.600 0.006 0.000 1.472 306 M HN -0.087 nan 8.290 nan 0.000 0.501 307 A N 1.791 124.612 122.820 0.003 0.000 1.968 307 A HA -0.311 4.008 4.320 -0.002 0.000 0.227 307 A C 2.493 180.077 177.584 0.001 0.000 1.381 307 A CA 2.989 55.026 52.037 0.001 0.000 0.697 307 A CB -1.122 17.879 19.000 0.001 0.000 0.836 307 A HN 0.549 nan 8.150 nan 0.000 0.497 308 A N -0.941 121.880 122.820 0.001 0.000 1.902 308 A HA -0.055 4.264 4.320 -0.002 0.000 0.217 308 A C 2.163 179.747 177.584 -0.000 0.000 1.181 308 A CA 1.736 53.773 52.037 0.000 0.000 0.623 308 A CB -0.524 18.476 19.000 0.000 0.000 0.818 308 A HN 0.594 nan 8.150 nan 0.000 0.443 309 I N -0.149 120.421 120.570 0.000 0.000 2.480 309 I HA -0.176 3.993 4.170 -0.002 0.000 0.251 309 I C 2.351 178.467 176.117 -0.002 0.000 1.124 309 I CA 1.068 62.367 61.300 -0.001 0.000 1.444 309 I CB -0.534 37.466 38.000 0.001 0.000 1.098 309 I HN 0.624 nan 8.210 nan 0.000 0.428 310 E N 1.548 121.747 120.200 -0.001 0.000 2.245 310 E HA -0.360 3.989 4.350 -0.002 0.000 0.217 310 E C 2.103 178.701 176.600 -0.004 0.000 1.069 310 E CA 1.952 58.350 56.400 -0.003 0.000 0.877 310 E CB -0.823 28.875 29.700 -0.003 0.000 0.757 310 E HN 0.300 nan 8.360 nan 0.000 0.464 311 L N 1.231 122.452 121.223 -0.003 0.000 1.997 311 L HA -0.200 4.139 4.340 -0.002 0.000 0.216 311 L C 2.626 179.494 176.870 -0.004 0.000 1.074 311 L CA 2.196 57.034 54.840 -0.003 0.000 0.763 311 L CB -0.502 41.556 42.059 -0.003 0.000 0.890 311 L HN 0.167 nan 8.230 nan 0.000 0.434 312 R N -1.976 118.521 120.500 -0.004 0.000 2.148 312 R HA -0.060 4.279 4.340 -0.002 0.000 0.223 312 R C 2.067 178.364 176.300 -0.006 0.000 1.088 312 R CA 0.930 57.027 56.100 -0.006 0.000 0.985 312 R CB -0.284 30.012 30.300 -0.007 0.000 0.880 312 R HN 0.359 nan 8.270 nan 0.000 0.451 313 M N 0.474 120.071 119.600 -0.006 0.000 2.099 313 M HA -0.081 4.398 4.480 -0.002 0.000 0.262 313 M C 2.129 178.424 176.300 -0.008 0.000 1.067 313 M CA 1.546 56.842 55.300 -0.007 0.000 1.124 313 M CB -0.605 31.991 32.600 -0.007 0.000 1.353 313 M HN 0.036 nan 8.290 nan 0.000 0.410 314 R N 0.124 120.620 120.500 -0.007 0.000 2.096 314 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 314 R C 1.956 178.253 176.300 -0.004 0.000 1.127 314 R CA 0.942 57.038 56.100 -0.007 0.000 0.968 314 R CB -0.557 29.739 30.300 -0.006 0.000 0.861 314 R HN 0.460 nan 8.270 nan 0.000 0.440 315 E N 1.115 121.314 120.200 -0.002 0.000 2.017 315 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 315 E C 2.276 178.879 176.600 0.005 0.000 0.997 315 E CA 0.849 57.250 56.400 0.002 0.000 0.804 315 E CB -0.348 29.352 29.700 0.001 0.000 0.757 315 E HN 0.280 nan 8.360 nan 0.000 0.448 316 L N 0.529 121.752 121.223 0.001 0.000 2.089 316 L HA -0.265 4.074 4.340 -0.002 0.000 0.213 316 L C 2.506 179.383 176.870 0.012 0.000 1.079 316 L CA 1.425 56.268 54.840 0.005 0.000 0.758 316 L CB -0.482 41.574 42.059 -0.005 0.000 0.891 316 L HN 0.104 nan 8.230 nan 0.000 0.433 317 A N -0.271 122.551 122.820 0.003 0.000 1.929 317 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 317 A C 2.335 179.922 177.584 0.005 0.000 1.176 317 A CA 1.237 53.274 52.037 -0.000 0.000 0.628 317 A CB -0.343 18.649 19.000 -0.012 0.000 0.816 317 A HN 0.326 nan 8.150 nan 0.000 0.444 318 R N -0.758 119.745 120.500 0.006 0.000 2.073 318 R HA -0.047 4.292 4.340 -0.002 0.000 0.229 318 R C 2.236 178.545 176.300 0.016 0.000 1.120 318 R CA 1.837 57.941 56.100 0.008 0.000 0.967 318 R CB -0.540 29.764 30.300 0.006 0.000 0.862 318 R HN 0.560 nan 8.270 nan 0.000 0.436 319 T N 1.108 115.677 114.554 0.024 0.000 2.698 319 T HA 0.054 4.403 4.350 -0.002 0.000 0.260 319 T C 1.071 175.803 174.700 0.053 0.000 1.044 319 T CA 0.715 62.838 62.100 0.038 0.000 1.149 319 T CB -0.054 68.841 68.868 0.045 0.000 0.864 319 T HN 0.019 nan 8.240 nan 0.000 0.419 320 I N 3.107 123.715 120.570 0.062 0.000 2.441 320 I HA 0.249 4.418 4.170 -0.002 0.000 0.287 320 I C -2.489 173.662 176.117 0.056 0.000 1.049 320 I CA -2.643 58.710 61.300 0.087 0.000 1.381 320 I CB 0.719 38.792 38.000 0.123 0.000 1.409 320 I HN -0.032 nan 8.210 nan 0.000 0.523 321 P HA 0.067 nan 4.420 nan 0.000 0.268 321 P C -2.014 175.291 177.300 0.008 0.000 1.204 321 P CA -0.945 62.164 63.100 0.016 0.000 0.768 321 P CB 0.054 31.756 31.700 0.003 0.000 0.842 322 P HA -0.276 nan 4.420 nan 0.000 0.212 322 P C 1.266 178.551 177.300 -0.025 0.000 1.174 322 P CA 2.151 65.242 63.100 -0.015 0.000 0.934 322 P CB -0.801 30.886 31.700 -0.022 0.000 0.791 323 T N 0.251 114.787 114.554 -0.030 0.000 2.527 323 T HA -0.262 4.087 4.350 -0.002 0.000 0.258 323 T C 1.434 176.090 174.700 -0.074 0.000 1.175 323 T CA 2.297 64.371 62.100 -0.042 0.000 1.168 323 T CB -1.550 67.298 68.868 -0.034 0.000 0.860 323 T HN 0.182 nan 8.240 nan 0.000 0.429 324 D N 0.595 120.945 120.400 -0.083 0.000 2.228 324 D HA -0.028 4.611 4.640 -0.002 0.000 0.203 324 D C 2.042 178.209 176.300 -0.222 0.000 0.988 324 D CA 0.615 54.505 54.000 -0.183 0.000 0.864 324 D CB -0.366 40.362 40.800 -0.121 0.000 0.928 324 D HN 0.422 nan 8.370 nan 0.000 0.469 325 I N 0.545 121.095 120.570 -0.033 0.000 2.286 325 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 325 I C 2.392 178.529 176.117 0.034 0.000 1.104 325 I CA 0.667 62.018 61.300 0.085 0.000 1.397 325 I CB -0.094 37.956 38.000 0.084 0.000 1.072 325 I HN -0.069 nan 8.210 nan 0.000 0.417 326 Q N 0.619 120.405 119.800 -0.024 0.000 2.173 326 Q HA -0.216 4.123 4.340 -0.002 0.000 0.208 326 Q C 2.323 178.311 176.000 -0.020 0.000 0.989 326 Q CA 1.639 57.435 55.803 -0.013 0.000 0.872 326 Q CB -0.473 28.240 28.738 -0.042 0.000 0.909 326 Q HN 0.557 nan 8.270 nan 0.000 0.420 327 L N -0.946 120.162 121.223 -0.191 0.000 1.976 327 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 327 L C 2.385 179.022 176.870 -0.389 0.000 1.071 327 L CA 1.457 56.069 54.840 -0.379 0.000 0.746 327 L CB -0.937 40.632 42.059 -0.817 0.000 0.890 327 L HN 0.173 nan 8.230 nan 0.000 0.432 328 Y N -0.524 119.544 120.300 -0.387 0.000 2.069 328 Y HA -0.369 4.180 4.550 -0.001 0.000 0.278 328 Y C 2.665 178.534 175.900 -0.052 0.000 1.175 328 Y CA 1.861 59.815 58.100 -0.243 0.000 1.134 328 Y CB -1.286 37.083 38.460 -0.152 0.000 0.965 328 Y HN 0.155 nan 8.280 nan 0.000 0.498 329 Y N 0.792 121.130 120.300 0.065 0.000 2.097 329 Y HA -0.367 4.182 4.550 -0.002 0.000 0.282 329 Y C 2.746 178.667 175.900 0.036 0.000 1.152 329 Y CA 2.322 60.453 58.100 0.051 0.000 1.136 329 Y CB -0.606 37.881 38.460 0.045 0.000 0.975 329 Y HN 0.270 nan 8.280 nan 0.000 0.498 330 Q N -0.035 119.901 119.800 0.228 0.000 2.061 330 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 330 Q C 1.995 178.002 176.000 0.012 0.000 0.984 330 Q CA 2.950 58.819 55.803 0.109 0.000 0.846 330 Q CB -0.526 28.297 28.738 0.141 0.000 0.902 330 Q HN 0.489 nan 8.270 nan 0.000 0.421 331 T N 1.408 115.996 114.554 0.056 0.000 2.737 331 T HA -0.151 4.198 4.350 -0.002 0.000 0.269 331 T C 1.702 176.424 174.700 0.035 0.000 1.040 331 T CA 1.484 63.643 62.100 0.099 0.000 1.142 331 T CB -0.199 68.804 68.868 0.225 0.000 0.861 331 T HN 0.253 nan 8.240 nan 0.000 0.456 332 L N -0.067 121.145 121.223 -0.018 0.000 2.072 332 L HA 0.023 4.362 4.340 -0.002 0.000 0.205 332 L C 2.447 179.239 176.870 -0.130 0.000 1.079 332 L CA 0.620 55.423 54.840 -0.063 0.000 0.752 332 L CB -0.591 41.421 42.059 -0.077 0.000 0.906 332 L HN 0.225 nan 8.230 nan 0.000 0.436 333 L N 0.585 121.657 121.223 -0.251 0.000 1.955 333 L HA -0.253 4.086 4.340 -0.002 0.000 0.213 333 L C 2.410 179.214 176.870 -0.110 0.000 1.072 333 L CA 1.849 56.542 54.840 -0.245 0.000 0.755 333 L CB -0.544 41.312 42.059 -0.338 0.000 0.888 333 L HN 0.061 nan 8.230 nan 0.000 0.432 334 I N -0.218 120.309 120.570 -0.072 0.000 2.143 334 I HA -0.376 3.793 4.170 -0.002 0.000 0.245 334 I C 2.378 178.472 176.117 -0.039 0.000 1.068 334 I CA 1.781 63.057 61.300 -0.040 0.000 1.326 334 I CB -1.127 36.867 38.000 -0.011 0.000 1.028 334 I HN 0.553 nan 8.210 nan 0.000 0.412 335 G N 0.146 108.928 108.800 -0.030 0.000 2.422 335 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.218 335 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.218 335 G C 1.716 176.606 174.900 -0.017 0.000 1.140 335 G CA 0.689 45.777 45.100 -0.020 0.000 0.775 335 G HN 0.363 nan 8.290 nan 0.000 0.545 336 R N 0.764 121.249 120.500 -0.025 0.000 2.073 336 R HA -0.037 4.302 4.340 -0.002 0.000 0.234 336 R C 2.374 178.673 176.300 -0.003 0.000 1.134 336 R CA 1.787 57.883 56.100 -0.007 0.000 0.952 336 R CB -0.409 29.876 30.300 -0.025 0.000 0.850 336 R HN 0.336 nan 8.270 nan 0.000 0.433 337 K N 0.916 121.298 120.400 -0.031 0.000 1.980 337 K HA -0.223 4.096 4.320 -0.002 0.000 0.223 337 K C 1.307 177.865 176.600 -0.071 0.000 1.052 337 K CA 2.321 58.577 56.287 -0.051 0.000 0.974 337 K CB -0.247 32.208 32.500 -0.076 0.000 0.734 337 K HN 0.238 nan 8.250 nan 0.000 0.447 338 E N 0.877 121.021 120.200 -0.093 0.000 2.482 338 E HA -0.102 4.247 4.350 -0.002 0.000 0.200 338 E C 1.246 177.873 176.600 0.045 0.000 1.147 338 E CA -0.257 56.078 56.400 -0.108 0.000 0.912 338 E CB 0.023 29.665 29.700 -0.098 0.000 0.938 338 E HN 0.253 nan 8.360 nan 0.000 0.519 339 L N 1.200 122.470 121.223 0.079 0.000 1.988 339 L HA -0.060 4.279 4.340 -0.002 0.000 0.207 339 L C -1.032 175.937 176.870 0.164 0.000 1.071 339 L CA 1.870 56.767 54.840 0.096 0.000 0.744 339 L CB -0.808 41.296 42.059 0.074 0.000 0.893 339 L HN 0.067 nan 8.230 nan 0.000 0.433 340 P HA -0.106 nan 4.420 nan 0.000 0.234 340 P C 0.473 177.804 177.300 0.053 0.000 1.167 340 P CA 1.253 64.439 63.100 0.143 0.000 0.763 340 P CB -0.100 31.664 31.700 0.107 0.000 0.835 341 Y N -0.567 119.731 120.300 -0.003 0.000 2.503 341 Y HA 0.355 4.904 4.550 -0.002 0.000 0.277 341 Y C 1.589 177.482 175.900 -0.010 0.000 1.102 341 Y CA -0.615 57.483 58.100 -0.004 0.000 1.261 341 Y CB -0.961 37.497 38.460 -0.003 0.000 1.096 341 Y HN -0.185 nan 8.280 nan 0.000 0.546 342 A N 1.181 124.084 122.820 0.139 0.000 2.407 342 A HA 0.210 4.529 4.320 -0.002 0.000 0.248 342 A C -1.322 176.270 177.584 0.012 0.000 1.082 342 A CA -1.048 51.020 52.037 0.052 0.000 0.785 342 A CB -0.142 18.869 19.000 0.018 0.000 1.020 342 A HN 0.114 nan 8.150 nan 0.000 0.489 343 P HA -0.137 nan 4.420 nan 0.000 0.217 343 P C -0.042 177.248 177.300 -0.016 0.000 1.162 343 P CA 1.560 64.654 63.100 -0.011 0.000 0.901 343 P CB 0.070 31.763 31.700 -0.013 0.000 0.793 344 D N -2.741 117.640 120.400 -0.032 0.000 2.350 344 D HA 0.188 4.827 4.640 -0.002 0.000 0.238 344 D C 1.275 177.537 176.300 -0.064 0.000 0.989 344 D CA -0.572 53.407 54.000 -0.036 0.000 0.921 344 D CB 1.225 41.990 40.800 -0.058 0.000 1.297 344 D HN -0.053 nan 8.370 nan 0.000 0.490 345 R N 0.581 121.056 120.500 -0.040 0.000 2.090 345 R HA -0.055 4.284 4.340 -0.002 0.000 0.228 345 R C 2.025 178.083 176.300 -0.403 0.000 1.110 345 R CA 0.603 56.656 56.100 -0.079 0.000 0.973 345 R CB 0.002 30.374 30.300 0.120 0.000 0.869 345 R HN 0.382 nan 8.270 nan 0.000 0.440 346 R N 1.523 121.692 120.500 -0.551 0.000 2.097 346 R HA -0.169 4.170 4.340 -0.002 0.000 0.236 346 R C 2.339 178.260 176.300 -0.632 0.000 1.135 346 R CA 1.974 57.459 56.100 -1.025 0.000 0.934 346 R CB -0.337 29.691 30.300 -0.453 0.000 0.846 346 R HN 0.186 nan 8.270 nan 0.000 0.431 347 M N 0.288 119.696 119.600 -0.319 0.000 2.082 347 M HA -0.149 4.330 4.480 -0.002 0.000 0.258 347 M C 2.090 178.276 176.300 -0.190 0.000 1.069 347 M CA 2.414 57.591 55.300 -0.204 0.000 1.102 347 M CB -0.593 31.938 32.600 -0.115 0.000 1.336 347 M HN 0.446 nan 8.290 nan 0.000 0.404 348 G N -0.577 108.120 108.800 -0.172 0.000 2.505 348 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.220 348 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.220 348 G C 1.288 176.100 174.900 -0.147 0.000 1.145 348 G CA 1.376 46.405 45.100 -0.119 0.000 0.761 348 G HN 0.447 nan 8.290 nan 0.000 0.571 349 V N 0.371 120.124 119.914 -0.267 0.000 2.379 349 V HA -0.112 4.007 4.120 -0.002 0.000 0.245 349 V C 2.607 178.584 176.094 -0.196 0.000 1.044 349 V CA 2.071 64.222 62.300 -0.249 0.000 1.036 349 V CB -0.454 31.098 31.823 -0.452 0.000 0.664 349 V HN 0.451 nan 8.190 nan 0.000 0.453 350 E N -0.161 119.895 120.200 -0.240 0.000 2.106 350 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 350 E C 2.223 178.775 176.600 -0.081 0.000 0.984 350 E CA 1.324 57.635 56.400 -0.149 0.000 0.806 350 E CB -0.162 29.447 29.700 -0.152 0.000 0.750 350 E HN 0.555 nan 8.360 nan 0.000 0.458 351 M N -0.108 119.444 119.600 -0.079 0.000 2.319 351 M HA -0.071 4.408 4.480 -0.002 0.000 0.265 351 M C 2.180 178.468 176.300 -0.019 0.000 1.068 351 M CA 0.992 56.266 55.300 -0.042 0.000 1.118 351 M CB -0.094 32.482 32.600 -0.040 0.000 1.395 351 M HN 0.009 nan 8.290 nan 0.000 0.435 352 T N 1.453 115.991 114.554 -0.026 0.000 2.770 352 T HA 0.017 4.366 4.350 -0.002 0.000 0.263 352 T C 1.898 176.622 174.700 0.042 0.000 1.039 352 T CA 0.963 63.069 62.100 0.009 0.000 1.142 352 T CB -0.178 68.689 68.868 -0.002 0.000 0.868 352 T HN 0.271 nan 8.240 nan 0.000 0.435 353 L N 0.602 121.837 121.223 0.019 0.000 2.012 353 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 353 L C 2.489 179.399 176.870 0.066 0.000 1.073 353 L CA 1.265 56.132 54.840 0.044 0.000 0.748 353 L CB -0.696 41.372 42.059 0.015 0.000 0.891 353 L HN 0.256 nan 8.230 nan 0.000 0.431 354 L N -0.453 120.789 121.223 0.033 0.000 1.956 354 L HA -0.303 4.035 4.340 -0.002 0.000 0.216 354 L C 2.849 179.748 176.870 0.050 0.000 1.073 354 L CA 1.728 56.587 54.840 0.032 0.000 0.762 354 L CB -0.615 41.446 42.059 0.004 0.000 0.889 354 L HN 0.273 nan 8.230 nan 0.000 0.433 355 R N 0.264 120.789 120.500 0.041 0.000 2.113 355 R HA -0.254 4.085 4.340 -0.002 0.000 0.244 355 R C 2.164 178.523 176.300 0.099 0.000 1.142 355 R CA 1.970 58.089 56.100 0.031 0.000 0.953 355 R CB -0.380 29.945 30.300 0.041 0.000 0.860 355 R HN 0.398 nan 8.270 nan 0.000 0.438 356 A N 0.577 123.555 122.820 0.264 0.000 2.014 356 A HA -0.064 4.255 4.320 -0.002 0.000 0.218 356 A C 1.956 179.898 177.584 0.596 0.000 1.163 356 A CA 0.772 53.164 52.037 0.591 0.000 0.652 356 A CB -0.434 18.843 19.000 0.461 0.000 0.808 356 A HN 0.352 nan 8.150 nan 0.000 0.449 357 L N 0.058 121.456 121.223 0.291 0.000 1.956 357 L HA -0.091 4.248 4.340 -0.002 0.000 0.216 357 L C 2.027 179.053 176.870 0.260 0.000 1.073 357 L CA 2.043 57.019 54.840 0.227 0.000 0.762 357 L CB -1.008 41.118 42.059 0.111 0.000 0.889 357 L HN 0.334 nan 8.230 nan 0.000 0.433 358 A N -1.797 121.102 122.820 0.131 0.000 3.051 358 A HA 0.113 4.432 4.320 -0.002 0.000 0.257 358 A C 0.682 178.258 177.584 -0.014 0.000 1.785 358 A CA -0.073 52.004 52.037 0.067 0.000 1.420 358 A CB -1.306 17.684 19.000 -0.015 0.000 1.063 358 A HN 0.408 nan 8.150 nan 0.000 0.630 359 F N -1.576 118.449 119.950 0.124 0.000 2.724 359 F HA 0.132 4.658 4.527 -0.002 0.000 0.306 359 F C 1.963 177.800 175.800 0.062 0.000 1.100 359 F CA 0.180 58.196 58.000 0.027 0.000 1.255 359 F CB 0.021 38.952 39.000 -0.114 0.000 1.072 359 F HN 0.740 nan 8.300 nan 0.000 0.589 360 H N 0.911 120.127 119.070 0.243 0.000 2.299 360 H HA 0.029 4.584 4.556 -0.002 0.000 0.302 360 H C -1.376 174.020 175.328 0.113 0.000 1.078 360 H CA 0.942 57.107 56.048 0.194 0.000 1.323 360 H CB -0.743 29.125 29.762 0.177 0.000 1.381 360 H HN 0.000 nan 8.280 nan 0.000 0.498 361 P HA 0.271 nan 4.420 nan 0.000 0.301 361 P C 0.205 177.444 177.300 -0.100 0.000 1.348 361 P CA -0.357 62.626 63.100 -0.195 0.000 0.826 361 P CB 1.756 33.413 31.700 -0.072 0.000 0.945 362 R N 2.093 122.524 120.500 -0.115 0.000 2.092 362 R HA 0.168 4.507 4.340 -0.002 0.000 0.226 362 R C 0.677 176.952 176.300 -0.040 0.000 1.140 362 R CA 1.248 57.312 56.100 -0.059 0.000 0.910 362 R CB -0.092 30.175 30.300 -0.055 0.000 0.822 362 R HN 0.494 nan 8.270 nan 0.000 0.433 363 M N 0.000 119.576 119.600 -0.039 0.000 2.572 363 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 363 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 363 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 363 M HN 0.000 nan 8.290 nan 0.000 0.411