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 3eu5_1_B DATA FIRST_RESID 22 DATA SEQUENCE PLYSLRPEHA RERLQDDSVE TVTSIEQAKV EEKIQEVFSS YKFNHXXXRL DATA SEQUENCE VLQREKHFHY LKRGLRQLTD AYECLDASRP WLCYWILHSL ELLDEPIPQI DATA SEQUENCE VATDVCQFLE LCQSPDGGFG GGPGQYPHLA PTYAAVNALC IIGTEEAYNV DATA SEQUENCE INREKLLQYL YSLKQPDGSF LMHVGGEVDV RSAYCAASVA SLTNIITPDL DATA SEQUENCE FEGTAEWIAR CQNWEGGIGG VPGMEAHGGY TFCGLAALVI LKKERSLNLK DATA SEQUENCE SLLQWVTSRQ MRFEGGFQGR CNKLVDGCYS FWQAGLLPLL HRALHAQGDP DATA SEQUENCE ALSMSHWMFH QQALQEYILM CCQCPAGGLL DKPGKSRDFY HTCYCLSGLS DATA SEQUENCE IAQHFGSGAM LHDVVMGVPE NVLQPTHPVY NIGPDKVIQA TTHFLQKPVP DATA SEQUENCE GFEE 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.296 177.300 -0.007 0.000 1.155 22 P CA 0.000 63.101 63.100 0.002 0.000 0.800 22 P CB 0.000 31.687 31.700 -0.022 0.000 0.726 23 L N 0.084 121.281 121.223 -0.043 0.000 2.334 23 L HA 0.341 4.681 4.340 0.000 0.000 0.277 23 L C 1.678 178.481 176.870 -0.111 0.000 1.075 23 L CA -0.630 54.167 54.840 -0.073 0.000 0.804 23 L CB 0.681 42.654 42.059 -0.143 0.000 1.174 23 L HN 0.510 nan 8.230 nan 0.000 0.438 24 Y N 1.831 121.996 120.300 -0.224 0.000 2.193 24 Y HA -0.314 4.236 4.550 0.000 0.000 0.285 24 Y C 2.299 177.905 175.900 -0.490 0.000 1.166 24 Y CA 2.188 60.135 58.100 -0.255 0.000 1.181 24 Y CB 0.255 38.577 38.460 -0.229 0.000 0.976 24 Y HN 0.693 nan 8.280 nan 0.000 0.520 25 S N -0.098 115.221 115.700 -0.637 0.000 2.489 25 S HA -0.012 4.459 4.470 0.000 0.000 0.228 25 S C 1.625 175.566 174.600 -1.100 0.000 0.995 25 S CA 1.038 58.386 58.200 -1.419 0.000 0.934 25 S CB -0.141 61.964 63.200 -1.825 0.000 0.771 25 S HN 0.460 nan 8.310 nan 0.000 0.522 26 L N 0.624 121.487 121.223 -0.600 0.000 2.585 26 L HA 0.194 4.534 4.340 0.000 0.000 0.226 26 L C 0.698 177.468 176.870 -0.167 0.000 1.113 26 L CA 0.009 54.666 54.840 -0.304 0.000 0.876 26 L CB -0.013 41.931 42.059 -0.191 0.000 1.072 26 L HN 0.080 nan 8.230 nan 0.000 0.468 27 R N 1.470 121.851 120.500 -0.199 0.000 2.594 27 R HA 0.080 4.420 4.340 0.000 0.000 0.272 27 R C -1.384 174.884 176.300 -0.053 0.000 1.074 27 R CA -1.308 54.723 56.100 -0.115 0.000 1.105 27 R CB 0.186 30.399 30.300 -0.146 0.000 1.008 27 R HN -0.121 nan 8.270 nan 0.000 0.472 28 P HA -0.131 nan 4.420 nan 0.000 0.221 28 P C 0.093 177.401 177.300 0.013 0.000 1.150 28 P CA 1.251 64.356 63.100 0.008 0.000 0.800 28 P CB 0.306 32.006 31.700 -0.000 0.000 0.787 29 E N -0.983 119.209 120.200 -0.014 0.000 2.204 29 E HA -0.192 4.158 4.350 0.000 0.000 0.194 29 E C 2.142 178.727 176.600 -0.026 0.000 0.989 29 E CA 0.670 57.056 56.400 -0.025 0.000 0.824 29 E CB -1.547 28.125 29.700 -0.046 0.000 0.756 29 E HN 0.429 nan 8.360 nan 0.000 0.477 30 H N 0.738 119.730 119.070 -0.130 0.000 2.489 30 H HA 0.015 4.571 4.556 0.000 0.000 0.295 30 H C 1.671 177.051 175.328 0.086 0.000 1.082 30 H CA 1.345 57.322 56.048 -0.119 0.000 1.295 30 H CB 0.152 29.768 29.762 -0.243 0.000 1.380 30 H HN 0.286 nan 8.280 nan 0.000 0.548 31 A N 0.895 123.784 122.820 0.114 0.000 2.067 31 A HA -0.083 4.237 4.320 0.000 0.000 0.219 31 A C 2.422 179.998 177.584 -0.013 0.000 1.158 31 A CA 0.600 52.697 52.037 0.099 0.000 0.661 31 A CB -0.368 18.683 19.000 0.085 0.000 0.801 31 A HN 0.344 nan 8.150 nan 0.000 0.452 32 R N -0.132 120.347 120.500 -0.036 0.000 2.323 32 R HA 0.004 4.344 4.340 0.000 0.000 0.198 32 R C 0.531 176.789 176.300 -0.070 0.000 0.988 32 R CA 0.505 56.575 56.100 -0.050 0.000 1.041 32 R CB 0.091 30.368 30.300 -0.038 0.000 0.926 32 R HN 0.471 nan 8.270 nan 0.000 0.476 33 E N 0.561 120.704 120.200 -0.095 0.000 2.465 33 E HA 0.025 4.375 4.350 0.000 0.000 0.191 33 E C 0.124 176.689 176.600 -0.058 0.000 1.053 33 E CA 0.093 56.445 56.400 -0.081 0.000 0.869 33 E CB 0.280 29.873 29.700 -0.177 0.000 0.977 33 E HN 0.110 nan 8.360 nan 0.000 0.483 34 R N 0.980 121.380 120.500 -0.167 0.000 2.694 34 R HA 0.087 4.428 4.340 0.000 0.000 0.268 34 R C 0.562 176.760 176.300 -0.169 0.000 1.061 34 R CA -0.663 55.250 56.100 -0.312 0.000 1.133 34 R CB 0.256 30.334 30.300 -0.371 0.000 1.020 34 R HN 0.049 nan 8.270 nan 0.000 0.475 35 L N 1.915 123.039 121.223 -0.165 0.000 2.593 35 L HA -0.126 4.214 4.340 0.000 0.000 0.287 35 L C -0.100 176.722 176.870 -0.080 0.000 1.243 35 L CA 1.270 56.053 54.840 -0.095 0.000 0.890 35 L CB 0.166 42.174 42.059 -0.085 0.000 1.134 35 L HN 0.423 nan 8.230 nan 0.000 0.502 36 Q N 3.117 122.885 119.800 -0.054 0.000 2.425 36 Q HA 0.164 4.505 4.340 0.000 0.000 0.254 36 Q C -0.016 175.966 176.000 -0.030 0.000 1.032 36 Q CA -0.355 55.422 55.803 -0.042 0.000 0.798 36 Q CB 0.900 29.618 28.738 -0.033 0.000 1.210 36 Q HN 0.761 nan 8.270 nan 0.000 0.491 37 D N 1.305 121.687 120.400 -0.030 0.000 2.363 37 D HA -0.133 4.507 4.640 0.000 0.000 0.226 37 D C -0.303 175.989 176.300 -0.014 0.000 1.020 37 D CA 0.168 54.155 54.000 -0.021 0.000 0.892 37 D CB 0.212 41.000 40.800 -0.021 0.000 0.900 37 D HN 0.450 nan 8.370 nan 0.000 0.531 38 D N -0.521 119.870 120.400 -0.015 0.000 2.945 38 D HA -0.227 4.413 4.640 0.000 0.000 0.225 38 D C -0.094 176.200 176.300 -0.010 0.000 1.158 38 D CA 1.061 55.055 54.000 -0.011 0.000 0.805 38 D CB -1.736 39.060 40.800 -0.006 0.000 1.098 38 D HN 0.253 nan 8.370 nan 0.000 0.426 39 S N -2.587 113.106 115.700 -0.012 0.000 3.270 39 S HA -0.237 4.233 4.470 0.000 0.000 0.293 39 S C 0.239 174.834 174.600 -0.008 0.000 1.278 39 S CA 1.053 59.246 58.200 -0.011 0.000 1.038 39 S CB -0.626 62.568 63.200 -0.009 0.000 1.218 39 S HN 0.377 nan 8.310 nan 0.000 0.659 40 V N 1.948 121.858 119.914 -0.007 0.000 2.304 40 V HA 0.317 4.437 4.120 0.000 0.000 0.278 40 V C 0.230 176.322 176.094 -0.003 0.000 1.018 40 V CA -0.550 61.748 62.300 -0.004 0.000 0.814 40 V CB 1.535 33.357 31.823 -0.001 0.000 1.021 40 V HN 0.272 nan 8.190 nan 0.000 0.440 41 E N 3.464 123.662 120.200 -0.003 0.000 2.194 41 E HA 0.472 4.822 4.350 0.000 0.000 0.284 41 E C 0.162 176.763 176.600 0.002 0.000 1.035 41 E CA -0.135 56.263 56.400 -0.002 0.000 0.836 41 E CB 1.725 31.423 29.700 -0.003 0.000 1.070 41 E HN 0.829 nan 8.360 nan 0.000 0.401 42 T N -1.773 112.784 114.554 0.004 0.000 2.883 42 T HA 0.240 4.590 4.350 0.000 0.000 0.284 42 T C 1.269 175.975 174.700 0.009 0.000 1.041 42 T CA -0.808 61.297 62.100 0.008 0.000 1.007 42 T CB 0.900 69.776 68.868 0.012 0.000 1.220 42 T HN 0.098 nan 8.240 nan 0.000 0.552 43 V N 1.068 120.990 119.914 0.013 0.000 2.332 43 V HA -0.197 3.923 4.120 0.000 0.000 0.248 43 V C 2.984 179.088 176.094 0.016 0.000 1.055 43 V CA 2.680 64.989 62.300 0.015 0.000 1.038 43 V CB -1.594 30.240 31.823 0.019 0.000 0.651 43 V HN 1.098 nan 8.190 nan 0.000 0.450 44 T N 0.698 115.263 114.554 0.020 0.000 2.665 44 T HA -0.237 4.114 4.350 0.000 0.000 0.268 44 T C 2.080 176.787 174.700 0.012 0.000 1.035 44 T CA 2.208 64.320 62.100 0.020 0.000 1.151 44 T CB -0.403 68.479 68.868 0.024 0.000 0.862 44 T HN 0.760 nan 8.240 nan 0.000 0.438 45 S N 0.983 116.686 115.700 0.006 0.000 2.395 45 S HA 0.055 4.525 4.470 0.000 0.000 0.225 45 S C 2.094 176.690 174.600 -0.006 0.000 1.027 45 S CA 0.413 58.611 58.200 -0.003 0.000 0.965 45 S CB -0.703 62.493 63.200 -0.007 0.000 0.812 45 S HN 0.452 nan 8.310 nan 0.000 0.482 46 I N 2.198 122.767 120.570 -0.002 0.000 2.151 46 I HA -0.185 3.985 4.170 0.000 0.000 0.243 46 I C 2.870 178.987 176.117 -0.000 0.000 1.080 46 I CA 1.634 62.933 61.300 -0.003 0.000 1.339 46 I CB -0.342 37.659 38.000 0.001 0.000 1.039 46 I HN 0.260 nan 8.210 nan 0.000 0.409 47 E N 0.129 120.333 120.200 0.007 0.000 2.110 47 E HA -0.279 4.071 4.350 0.000 0.000 0.193 47 E C 2.048 178.655 176.600 0.012 0.000 0.988 47 E CA 1.219 57.627 56.400 0.013 0.000 0.804 47 E CB -0.314 29.399 29.700 0.021 0.000 0.745 47 E HN 0.462 nan 8.360 nan 0.000 0.458 48 Q N 0.787 120.591 119.800 0.007 0.000 2.079 48 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 48 Q C 1.948 177.943 176.000 -0.007 0.000 0.974 48 Q CA 1.795 57.601 55.803 0.005 0.000 0.840 48 Q CB -0.360 28.377 28.738 -0.001 0.000 0.898 48 Q HN 0.190 nan 8.270 nan 0.000 0.430 49 A N 0.515 123.321 122.820 -0.023 0.000 1.930 49 A HA -0.187 4.133 4.320 0.000 0.000 0.217 49 A C 1.991 179.558 177.584 -0.027 0.000 1.175 49 A CA 1.580 53.591 52.037 -0.043 0.000 0.627 49 A CB -0.452 18.521 19.000 -0.045 0.000 0.815 49 A HN 0.389 nan 8.150 nan 0.000 0.443 50 K N -0.404 119.990 120.400 -0.010 0.000 2.020 50 K HA -0.148 4.172 4.320 0.000 0.000 0.212 50 K C 1.930 178.535 176.600 0.008 0.000 1.050 50 K CA 1.756 58.042 56.287 -0.002 0.000 0.929 50 K CB -0.516 31.986 32.500 0.004 0.000 0.714 50 K HN 0.314 nan 8.250 nan 0.000 0.443 51 V N 1.716 121.642 119.914 0.020 0.000 2.233 51 V HA -0.280 3.840 4.120 0.000 0.000 0.247 51 V C 2.088 178.221 176.094 0.065 0.000 1.050 51 V CA 1.921 64.246 62.300 0.043 0.000 1.010 51 V CB -0.508 31.349 31.823 0.055 0.000 0.637 51 V HN 0.367 nan 8.190 nan 0.000 0.444 52 E N -0.335 119.900 120.200 0.059 0.000 2.085 52 E HA -0.289 4.061 4.350 0.000 0.000 0.194 52 E C 2.312 178.937 176.600 0.042 0.000 0.994 52 E CA 1.505 57.955 56.400 0.084 0.000 0.801 52 E CB -0.181 29.430 29.700 -0.149 0.000 0.743 52 E HN 0.671 nan 8.360 nan 0.000 0.453 53 E N 1.067 121.253 120.200 -0.024 0.000 2.058 53 E HA -0.251 4.099 4.350 0.000 0.000 0.194 53 E C 2.103 178.719 176.600 0.027 0.000 0.997 53 E CA 1.171 57.564 56.400 -0.011 0.000 0.801 53 E CB 0.046 29.733 29.700 -0.020 0.000 0.746 53 E HN 0.033 nan 8.360 nan 0.000 0.450 54 K N 0.196 120.609 120.400 0.021 0.000 2.097 54 K HA -0.136 4.184 4.320 0.000 0.000 0.206 54 K C 2.043 178.629 176.600 -0.023 0.000 1.049 54 K CA 1.074 57.365 56.287 0.007 0.000 0.933 54 K CB 0.030 32.532 32.500 0.004 0.000 0.717 54 K HN 0.144 nan 8.250 nan 0.000 0.442 55 I N 1.203 121.761 120.570 -0.020 0.000 2.394 55 I HA -0.188 3.982 4.170 0.000 0.000 0.251 55 I C 2.362 178.283 176.117 -0.326 0.000 1.136 55 I CA 1.175 62.343 61.300 -0.219 0.000 1.425 55 I CB -1.005 36.907 38.000 -0.147 0.000 1.079 55 I HN 0.310 nan 8.210 nan 0.000 0.425 56 Q N 1.525 121.377 119.800 0.087 0.000 2.084 56 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 56 Q C 2.004 178.089 176.000 0.142 0.000 0.978 56 Q CA 1.719 57.665 55.803 0.238 0.000 0.844 56 Q CB -0.076 28.825 28.738 0.271 0.000 0.898 56 Q HN 0.452 nan 8.270 nan 0.000 0.426 57 E N -0.999 119.247 120.200 0.077 0.000 2.048 57 E HA -0.229 4.121 4.350 0.000 0.000 0.202 57 E C 1.927 178.580 176.600 0.088 0.000 1.021 57 E CA 2.008 58.455 56.400 0.079 0.000 0.825 57 E CB -0.265 29.462 29.700 0.045 0.000 0.756 57 E HN 0.201 nan 8.360 nan 0.000 0.454 58 V N 0.774 120.689 119.914 0.001 0.000 2.324 58 V HA -0.284 3.837 4.120 0.000 0.000 0.250 58 V C 2.047 178.258 176.094 0.195 0.000 1.060 58 V CA 1.769 64.090 62.300 0.035 0.000 1.042 58 V CB -0.598 31.152 31.823 -0.120 0.000 0.650 58 V HN 0.208 nan 8.190 nan 0.000 0.450 59 F N 1.029 121.025 119.950 0.076 0.000 2.075 59 F HA -0.142 4.386 4.527 0.000 0.000 0.297 59 F C 2.766 178.645 175.800 0.130 0.000 1.113 59 F CA 1.486 59.508 58.000 0.038 0.000 1.218 59 F CB -1.553 37.444 39.000 -0.004 0.000 0.984 59 F HN 0.089 nan 8.300 nan 0.000 0.472 60 S N -0.001 115.896 115.700 0.329 0.000 2.400 60 S HA -0.221 4.249 4.470 0.000 0.000 0.232 60 S C 2.294 177.058 174.600 0.273 0.000 1.025 60 S CA 1.425 59.777 58.200 0.253 0.000 0.993 60 S CB -0.784 62.536 63.200 0.201 0.000 0.808 60 S HN 0.539 nan 8.310 nan 0.000 0.478 61 S N 0.588 116.452 115.700 0.273 0.000 2.400 61 S HA -0.143 4.327 4.470 0.000 0.000 0.232 61 S C 1.625 176.339 174.600 0.190 0.000 1.025 61 S CA 0.940 59.269 58.200 0.216 0.000 0.993 61 S CB -0.646 62.646 63.200 0.153 0.000 0.808 61 S HN 0.521 nan 8.310 nan 0.000 0.478 62 Y N 1.373 121.741 120.300 0.113 0.000 2.395 62 Y HA 0.328 4.878 4.550 0.000 0.000 0.293 62 Y C 1.900 177.854 175.900 0.090 0.000 1.123 62 Y CA 0.580 58.725 58.100 0.075 0.000 1.227 62 Y CB 0.009 38.503 38.460 0.057 0.000 1.012 62 Y HN 0.232 nan 8.280 nan 0.000 0.552 63 K N -0.181 120.377 120.400 0.263 0.000 3.000 63 K HA 0.096 4.416 4.320 0.000 0.000 0.239 63 K C -0.161 176.558 176.600 0.198 0.000 1.269 63 K CA -0.133 56.268 56.287 0.189 0.000 1.220 63 K CB -0.325 32.263 32.500 0.148 0.000 1.645 63 K HN 0.121 nan 8.250 nan 0.000 0.423 64 F N -0.279 119.704 119.950 0.055 0.000 2.421 64 F HA 0.328 4.855 4.527 0.000 0.000 0.270 64 F C -0.490 175.331 175.800 0.035 0.000 0.894 64 F CA -0.189 57.833 58.000 0.038 0.000 1.128 64 F CB 0.579 39.592 39.000 0.022 0.000 1.011 64 F HN -0.008 nan 8.300 nan 0.000 0.788 65 N N 0.854 119.758 118.700 0.341 0.000 2.479 65 N HA 0.228 4.969 4.740 0.000 0.000 0.261 65 N C -0.862 174.744 175.510 0.160 0.000 0.979 65 N CA -0.204 52.974 53.050 0.214 0.000 0.930 65 N CB 0.331 38.900 38.487 0.136 0.000 1.172 65 N HN 0.365 nan 8.380 nan 0.000 0.499 71 L N 1.602 122.861 121.223 0.060 0.000 2.372 71 L HA 0.831 5.171 4.340 0.000 0.000 0.274 71 L C -1.062 175.842 176.870 0.056 0.000 0.988 71 L CA -1.366 53.527 54.840 0.089 0.000 0.833 71 L CB 2.307 44.392 42.059 0.043 0.000 1.236 71 L HN 0.068 nan 8.230 nan 0.000 0.410 72 V N 4.304 124.259 119.914 0.069 0.000 2.524 72 V HA 0.247 4.367 4.120 0.000 0.000 0.297 72 V C -0.252 175.872 176.094 0.050 0.000 1.035 72 V CA -0.637 61.688 62.300 0.043 0.000 0.867 72 V CB 2.421 34.256 31.823 0.021 0.000 1.004 72 V HN 0.498 nan 8.190 nan 0.000 0.426 73 L N 5.467 126.723 121.223 0.054 0.000 2.485 73 L HA 0.325 4.665 4.340 0.000 0.000 0.279 73 L C 0.906 177.800 176.870 0.040 0.000 1.124 73 L CA 0.435 55.331 54.840 0.092 0.000 0.888 73 L CB 0.618 42.737 42.059 0.099 0.000 1.217 73 L HN 0.650 nan 8.230 nan 0.000 0.464 74 Q N 5.271 125.043 119.800 -0.048 0.000 3.025 74 Q HA -0.028 4.312 4.340 0.000 0.000 0.251 74 Q C 1.164 176.957 176.000 -0.345 0.000 1.348 74 Q CA 0.307 55.974 55.803 -0.228 0.000 0.906 74 Q CB -0.550 27.983 28.738 -0.342 0.000 1.764 74 Q HN 0.678 nan 8.270 nan 0.000 0.535 75 R N 0.738 121.203 120.500 -0.059 0.000 2.096 75 R HA -0.255 4.086 4.340 0.000 0.000 0.240 75 R C 1.995 178.329 176.300 0.058 0.000 1.139 75 R CA 1.872 58.006 56.100 0.056 0.000 0.952 75 R CB -0.066 30.259 30.300 0.042 0.000 0.854 75 R HN 0.411 nan 8.270 nan 0.000 0.436 76 E N 1.330 121.538 120.200 0.014 0.000 2.085 76 E HA -0.196 4.154 4.350 0.000 0.000 0.194 76 E C 1.523 178.200 176.600 0.127 0.000 0.994 76 E CA 1.661 58.111 56.400 0.083 0.000 0.801 76 E CB 0.033 29.750 29.700 0.028 0.000 0.743 76 E HN 0.165 nan 8.360 nan 0.000 0.453 77 K N -0.442 119.941 120.400 -0.029 0.000 2.025 77 K HA -0.143 4.177 4.320 0.000 0.000 0.207 77 K C 2.247 178.903 176.600 0.094 0.000 1.049 77 K CA 1.444 57.710 56.287 -0.034 0.000 0.933 77 K CB -0.526 31.868 32.500 -0.176 0.000 0.714 77 K HN 0.384 nan 8.250 nan 0.000 0.438 78 H N 0.120 119.294 119.070 0.173 0.000 2.352 78 H HA -0.131 4.425 4.556 0.000 0.000 0.299 78 H C 2.015 177.528 175.328 0.308 0.000 1.097 78 H CA 1.102 57.281 56.048 0.218 0.000 1.311 78 H CB -0.655 29.200 29.762 0.155 0.000 1.377 78 H HN 0.155 nan 8.280 nan 0.000 0.504 79 F N 1.385 121.476 119.950 0.235 0.000 2.134 79 F HA -0.207 4.320 4.527 0.000 0.000 0.299 79 F C 2.802 178.706 175.800 0.173 0.000 1.097 79 F CA 1.903 60.002 58.000 0.165 0.000 1.264 79 F CB -0.575 38.489 39.000 0.106 0.000 1.001 79 F HN 0.211 nan 8.300 nan 0.000 0.479 80 H N -1.507 117.571 119.070 0.013 0.000 2.321 80 H HA -0.253 4.303 4.556 0.000 0.000 0.300 80 H C 2.235 177.556 175.328 -0.012 0.000 1.087 80 H CA 2.387 58.383 56.048 -0.087 0.000 1.319 80 H CB -0.829 28.957 29.762 0.041 0.000 1.379 80 H HN 0.358 nan 8.280 nan 0.000 0.501 81 Y N 0.804 121.174 120.300 0.117 0.000 2.114 81 Y HA -0.272 4.278 4.550 0.000 0.000 0.282 81 Y C 2.142 178.116 175.900 0.124 0.000 1.165 81 Y CA 2.117 60.294 58.100 0.128 0.000 1.148 81 Y CB -0.579 37.986 38.460 0.175 0.000 0.972 81 Y HN 0.266 nan 8.280 nan 0.000 0.504 82 L N 0.200 121.428 121.223 0.007 0.000 2.044 82 L HA -0.190 4.150 4.340 0.000 0.000 0.205 82 L C 2.630 179.321 176.870 -0.299 0.000 1.075 82 L CA 1.858 56.624 54.840 -0.123 0.000 0.747 82 L CB -0.711 41.351 42.059 0.006 0.000 0.903 82 L HN 0.119 nan 8.230 nan 0.000 0.435 83 K N 0.818 120.954 120.400 -0.441 0.000 2.152 83 K HA -0.255 4.065 4.320 0.000 0.000 0.206 83 K C 2.298 178.664 176.600 -0.389 0.000 1.048 83 K CA 1.663 57.647 56.287 -0.505 0.000 0.933 83 K CB 0.029 32.034 32.500 -0.824 0.000 0.721 83 K HN 0.164 nan 8.250 nan 0.000 0.447 84 R N -0.208 120.057 120.500 -0.392 0.000 2.066 84 R HA -0.012 4.328 4.340 0.000 0.000 0.224 84 R C 2.387 178.517 176.300 -0.284 0.000 1.122 84 R CA 1.433 57.340 56.100 -0.322 0.000 0.974 84 R CB -0.699 29.396 30.300 -0.341 0.000 0.871 84 R HN 0.285 nan 8.270 nan 0.000 0.435 85 G N 1.506 110.125 108.800 -0.302 0.000 2.469 85 G HA2 -0.286 3.674 3.960 0.000 0.000 0.220 85 G HA3 -0.286 3.674 3.960 0.000 0.000 0.220 85 G C 1.281 175.859 174.900 -0.536 0.000 1.136 85 G CA 0.889 45.726 45.100 -0.439 0.000 0.759 85 G HN 0.328 nan 8.290 nan 0.000 0.562 86 L N -0.279 120.670 121.223 -0.456 0.000 2.265 86 L HA 0.176 4.516 4.340 0.000 0.000 0.215 86 L C 2.497 179.170 176.870 -0.327 0.000 1.117 86 L CA 1.636 56.242 54.840 -0.389 0.000 0.782 86 L CB -0.204 41.676 42.059 -0.298 0.000 0.914 86 L HN 0.159 nan 8.230 nan 0.000 0.441 87 R N -1.194 119.129 120.500 -0.295 0.000 2.102 87 R HA 0.267 4.608 4.340 0.000 0.000 0.208 87 R C 0.301 176.458 176.300 -0.238 0.000 1.131 87 R CA 0.517 56.472 56.100 -0.242 0.000 1.054 87 R CB 0.243 30.426 30.300 -0.195 0.000 0.954 87 R HN 0.422 nan 8.270 nan 0.000 0.465 88 Q N -0.159 119.501 119.800 -0.234 0.000 2.309 88 Q HA 0.480 4.820 4.340 0.000 0.000 0.273 88 Q C -1.828 174.046 176.000 -0.210 0.000 1.040 88 Q CA -0.641 55.044 55.803 -0.196 0.000 0.834 88 Q CB 1.877 30.535 28.738 -0.133 0.000 1.345 88 Q HN 0.091 nan 8.270 nan 0.000 0.414 89 L N 1.729 122.831 121.223 -0.202 0.000 2.401 89 L HA 0.555 4.895 4.340 0.000 0.000 0.266 89 L C 0.294 177.156 176.870 -0.013 0.000 0.991 89 L CA -0.906 53.795 54.840 -0.232 0.000 0.818 89 L CB 2.186 43.921 42.059 -0.540 0.000 1.321 89 L HN 0.768 nan 8.230 nan 0.000 0.413 90 T N -3.391 111.249 114.554 0.144 0.000 2.766 90 T HA 0.042 4.392 4.350 0.000 0.000 0.295 90 T C 0.849 175.701 174.700 0.254 0.000 1.024 90 T CA -0.132 62.080 62.100 0.186 0.000 1.018 90 T CB 0.646 69.628 68.868 0.190 0.000 1.002 90 T HN 0.760 nan 8.240 nan 0.000 0.532 91 D N 0.066 120.559 120.400 0.156 0.000 2.384 91 D HA -0.057 4.583 4.640 0.000 0.000 0.222 91 D C 1.977 178.348 176.300 0.118 0.000 0.976 91 D CA 0.986 55.064 54.000 0.130 0.000 0.915 91 D CB -0.747 40.099 40.800 0.076 0.000 0.896 91 D HN 0.698 nan 8.370 nan 0.000 0.523 92 A N -0.175 122.717 122.820 0.121 0.000 2.032 92 A HA -0.208 4.112 4.320 0.000 0.000 0.221 92 A C 1.218 178.729 177.584 -0.121 0.000 1.165 92 A CA 0.999 53.021 52.037 -0.026 0.000 0.645 92 A CB -1.032 17.908 19.000 -0.101 0.000 0.807 92 A HN 0.417 nan 8.150 nan 0.000 0.453 93 Y N 0.169 120.516 120.300 0.078 0.000 2.532 93 Y HA 0.167 4.717 4.550 0.000 0.000 0.283 93 Y C 1.741 177.687 175.900 0.076 0.000 1.181 93 Y CA -0.023 58.134 58.100 0.096 0.000 1.256 93 Y CB -0.161 38.367 38.460 0.114 0.000 1.112 93 Y HN 0.450 nan 8.280 nan 0.000 0.521 94 E N -0.226 120.067 120.200 0.155 0.000 2.160 94 E HA -0.238 4.112 4.350 0.000 0.000 0.195 94 E C 1.998 178.658 176.600 0.099 0.000 0.991 94 E CA 1.630 58.096 56.400 0.111 0.000 0.810 94 E CB -0.258 29.485 29.700 0.072 0.000 0.742 94 E HN 0.654 nan 8.360 nan 0.000 0.466 95 C N -0.377 118.974 119.300 0.085 0.000 2.491 95 C HA 0.123 4.583 4.460 0.000 0.000 0.277 95 C C 1.872 176.932 174.990 0.116 0.000 1.455 95 C CA -0.258 58.807 59.018 0.078 0.000 1.758 95 C CB -1.108 26.660 27.740 0.047 0.000 1.745 95 C HN 0.201 nan 8.230 nan 0.000 0.558 96 L N 1.012 122.340 121.223 0.175 0.000 2.741 96 L HA 0.204 4.544 4.340 0.000 0.000 0.237 96 L C 1.828 178.803 176.870 0.174 0.000 1.178 96 L CA 0.348 55.317 54.840 0.214 0.000 0.973 96 L CB -0.497 41.763 42.059 0.334 0.000 1.255 96 L HN 0.208 nan 8.230 nan 0.000 0.498 97 D N 1.394 121.875 120.400 0.134 0.000 2.263 97 D HA -0.153 4.487 4.640 0.000 0.000 0.208 97 D C 1.772 178.128 176.300 0.093 0.000 0.971 97 D CA 1.089 55.152 54.000 0.105 0.000 0.867 97 D CB 0.422 41.270 40.800 0.080 0.000 0.929 97 D HN 0.278 nan 8.370 nan 0.000 0.492 98 A N -0.932 121.940 122.820 0.088 0.000 2.460 98 A HA 0.398 4.718 4.320 0.000 0.000 0.258 98 A C 0.768 178.405 177.584 0.088 0.000 1.300 98 A CA -0.248 51.827 52.037 0.063 0.000 0.913 98 A CB 0.392 19.410 19.000 0.029 0.000 1.031 98 A HN 0.050 nan 8.150 nan 0.000 0.512 99 S N -0.874 114.913 115.700 0.144 0.000 2.941 99 S HA 0.199 4.669 4.470 0.000 0.000 0.248 99 S C 1.030 175.737 174.600 0.178 0.000 0.962 99 S CA -0.479 57.855 58.200 0.223 0.000 1.092 99 S CB 0.101 63.487 63.200 0.310 0.000 1.113 99 S HN 0.584 nan 8.310 nan 0.000 0.512 100 R N 1.763 122.348 120.500 0.141 0.000 2.093 100 R HA 0.032 4.372 4.340 0.000 0.000 0.224 100 R C -1.147 175.222 176.300 0.114 0.000 1.101 100 R CA 0.969 57.158 56.100 0.150 0.000 0.979 100 R CB -1.026 29.437 30.300 0.271 0.000 0.877 100 R HN 0.272 nan 8.270 nan 0.000 0.441 101 P HA -0.151 nan 4.420 nan 0.000 0.220 101 P C 0.308 177.464 177.300 -0.241 0.000 1.148 101 P CA 1.009 64.034 63.100 -0.125 0.000 0.803 101 P CB -0.063 31.459 31.700 -0.297 0.000 0.782 102 W N -0.465 120.641 121.300 -0.323 0.000 2.358 102 W HA -0.100 4.560 4.660 0.000 0.000 0.303 102 W C 2.120 178.080 176.519 -0.931 0.000 1.208 102 W CA 0.383 57.251 57.345 -0.795 0.000 1.274 102 W CB -0.810 28.002 29.460 -1.080 0.000 1.138 102 W HN -0.131 nan 8.180 nan 0.000 0.515 103 L N -0.814 120.287 121.223 -0.204 0.000 2.046 103 L HA -0.287 4.053 4.340 0.000 0.000 0.208 103 L C 2.381 179.176 176.870 -0.125 0.000 1.077 103 L CA 1.204 56.011 54.840 -0.056 0.000 0.747 103 L CB -1.121 40.895 42.059 -0.072 0.000 0.896 103 L HN 0.093 nan 8.230 nan 0.000 0.432 104 C N -1.240 117.989 119.300 -0.118 0.000 2.413 104 C HA -0.238 4.222 4.460 0.000 0.000 0.276 104 C C 2.729 177.685 174.990 -0.056 0.000 1.236 104 C CA 0.610 59.567 59.018 -0.100 0.000 1.735 104 C CB -1.036 26.672 27.740 -0.053 0.000 2.031 104 C HN 0.563 nan 8.230 nan 0.000 0.474 105 Y N 0.636 120.834 120.300 -0.170 0.000 2.145 105 Y HA -0.153 4.397 4.550 0.000 0.000 0.286 105 Y C 2.321 178.266 175.900 0.074 0.000 1.145 105 Y CA 1.345 59.378 58.100 -0.111 0.000 1.148 105 Y CB -0.650 37.696 38.460 -0.191 0.000 0.981 105 Y HN 0.362 nan 8.280 nan 0.000 0.507 106 W N 0.551 121.799 121.300 -0.087 0.000 2.363 106 W HA -0.154 4.506 4.660 0.000 0.000 0.296 106 W C 2.385 178.764 176.519 -0.233 0.000 1.212 106 W CA 1.223 58.408 57.345 -0.267 0.000 1.260 106 W CB -1.083 28.398 29.460 0.034 0.000 1.131 106 W HN 0.200 nan 8.180 nan 0.000 0.530 107 I N -0.381 120.210 120.570 0.035 0.000 2.277 107 I HA -0.273 3.898 4.170 0.000 0.000 0.243 107 I C 2.441 178.518 176.117 -0.067 0.000 1.094 107 I CA 0.901 62.165 61.300 -0.060 0.000 1.393 107 I CB -0.797 37.058 38.000 -0.243 0.000 1.078 107 I HN -0.196 nan 8.210 nan 0.000 0.417 108 L N 0.063 121.243 121.223 -0.072 0.000 2.012 108 L HA -0.291 4.049 4.340 0.000 0.000 0.210 108 L C 2.803 179.665 176.870 -0.014 0.000 1.073 108 L CA 1.677 56.495 54.840 -0.037 0.000 0.748 108 L CB -0.949 41.098 42.059 -0.021 0.000 0.891 108 L HN 0.342 nan 8.230 nan 0.000 0.431 109 H N -0.133 118.815 119.070 -0.204 0.000 2.387 109 H HA -0.124 4.432 4.556 0.000 0.000 0.299 109 H C 2.386 177.612 175.328 -0.169 0.000 1.090 109 H CA 1.682 57.593 56.048 -0.230 0.000 1.332 109 H CB 0.007 29.464 29.762 -0.510 0.000 1.386 109 H HN 0.146 nan 8.280 nan 0.000 0.516 110 S N -0.125 115.440 115.700 -0.225 0.000 2.382 110 S HA -0.096 4.374 4.470 0.000 0.000 0.228 110 S C 2.362 176.894 174.600 -0.114 0.000 1.027 110 S CA 1.175 59.242 58.200 -0.222 0.000 0.991 110 S CB -0.244 62.904 63.200 -0.087 0.000 0.823 110 S HN 0.351 nan 8.310 nan 0.000 0.469 111 L N 1.311 122.514 121.223 -0.033 0.000 2.056 111 L HA -0.126 4.214 4.340 0.000 0.000 0.207 111 L C 2.753 179.625 176.870 0.003 0.000 1.078 111 L CA 1.460 56.328 54.840 0.046 0.000 0.749 111 L CB -0.531 41.575 42.059 0.079 0.000 0.901 111 L HN 0.409 nan 8.230 nan 0.000 0.433 112 E N 0.882 121.065 120.200 -0.029 0.000 2.058 112 E HA -0.243 4.107 4.350 0.000 0.000 0.194 112 E C 2.286 178.854 176.600 -0.055 0.000 0.997 112 E CA 1.333 57.724 56.400 -0.016 0.000 0.801 112 E CB -0.111 29.617 29.700 0.046 0.000 0.746 112 E HN 0.486 nan 8.360 nan 0.000 0.450 113 L N 0.498 121.622 121.223 -0.166 0.000 2.141 113 L HA -0.119 4.221 4.340 0.000 0.000 0.209 113 L C 2.321 179.159 176.870 -0.055 0.000 1.094 113 L CA 0.579 55.337 54.840 -0.138 0.000 0.763 113 L CB -0.171 41.733 42.059 -0.258 0.000 0.908 113 L HN 0.210 nan 8.230 nan 0.000 0.437 114 L N -0.444 120.755 121.223 -0.041 0.000 2.627 114 L HA -0.015 4.325 4.340 0.000 0.000 0.233 114 L C 0.474 177.334 176.870 -0.017 0.000 1.144 114 L CA 0.048 54.886 54.840 -0.003 0.000 0.892 114 L CB -0.384 41.702 42.059 0.045 0.000 1.039 114 L HN 0.242 nan 8.230 nan 0.000 0.442 115 D N 0.693 121.084 120.400 -0.015 0.000 2.870 115 D HA -0.187 4.453 4.640 0.000 0.000 0.228 115 D C 0.037 176.309 176.300 -0.046 0.000 1.147 115 D CA 0.613 54.601 54.000 -0.020 0.000 0.757 115 D CB -0.353 40.436 40.800 -0.018 0.000 1.091 115 D HN 0.241 nan 8.370 nan 0.000 0.429 116 E N 0.685 120.862 120.200 -0.038 0.000 2.167 116 E HA 0.378 4.728 4.350 0.000 0.000 0.284 116 E C -2.084 174.516 176.600 -0.001 0.000 1.016 116 E CA -1.601 54.763 56.400 -0.059 0.000 0.817 116 E CB 0.988 30.684 29.700 -0.006 0.000 1.080 116 E HN 0.292 nan 8.360 nan 0.000 0.397 117 P HA 0.267 nan 4.420 nan 0.000 0.278 117 P C -0.249 177.071 177.300 0.032 0.000 1.238 117 P CA -0.320 62.782 63.100 0.003 0.000 0.794 117 P CB 0.651 32.343 31.700 -0.012 0.000 0.955 118 I N 3.857 124.439 120.570 0.020 0.000 2.304 118 I HA 0.260 4.430 4.170 0.000 0.000 0.291 118 I C -1.817 174.301 176.117 0.002 0.000 1.018 118 I CA -2.151 59.160 61.300 0.018 0.000 1.260 118 I CB 0.436 38.435 38.000 -0.002 0.000 1.390 118 I HN 0.215 nan 8.210 nan 0.000 0.475 119 P HA -0.016 nan 4.420 nan 0.000 0.266 119 P C 0.458 177.746 177.300 -0.020 0.000 1.186 119 P CA -0.054 63.044 63.100 -0.004 0.000 0.767 119 P CB 0.601 32.300 31.700 -0.001 0.000 0.820 120 Q N 0.778 120.565 119.800 -0.022 0.000 2.197 120 Q HA -0.185 4.156 4.340 0.000 0.000 0.207 120 Q C 1.703 177.684 176.000 -0.032 0.000 0.984 120 Q CA 1.369 57.154 55.803 -0.030 0.000 0.869 120 Q CB -0.249 28.473 28.738 -0.027 0.000 0.906 120 Q HN 0.484 nan 8.270 nan 0.000 0.426 121 I N -0.920 119.633 120.570 -0.028 0.000 2.500 121 I HA -0.198 3.972 4.170 0.000 0.000 0.252 121 I C 1.889 177.983 176.117 -0.038 0.000 1.142 121 I CA 0.378 61.660 61.300 -0.030 0.000 1.451 121 I CB 0.222 38.206 38.000 -0.027 0.000 1.093 121 I HN 0.002 nan 8.210 nan 0.000 0.430 122 V N 0.660 120.549 119.914 -0.042 0.000 2.270 122 V HA -0.254 3.866 4.120 0.000 0.000 0.245 122 V C 2.693 178.757 176.094 -0.052 0.000 1.043 122 V CA 1.832 64.099 62.300 -0.055 0.000 1.014 122 V CB -1.183 30.605 31.823 -0.057 0.000 0.645 122 V HN 0.467 nan 8.190 nan 0.000 0.447 123 A N -0.506 122.286 122.820 -0.047 0.000 1.917 123 A HA -0.301 4.019 4.320 0.000 0.000 0.219 123 A C 2.414 179.970 177.584 -0.048 0.000 1.182 123 A CA 2.843 54.848 52.037 -0.053 0.000 0.633 123 A CB -1.083 17.882 19.000 -0.059 0.000 0.819 123 A HN 0.478 nan 8.150 nan 0.000 0.448 124 T N -0.480 114.049 114.554 -0.041 0.000 2.777 124 T HA -0.097 4.253 4.350 0.000 0.000 0.266 124 T C 1.568 176.259 174.700 -0.015 0.000 1.040 124 T CA 1.451 63.532 62.100 -0.032 0.000 1.141 124 T CB -0.430 68.420 68.868 -0.029 0.000 0.868 124 T HN 0.476 nan 8.240 nan 0.000 0.444 125 D N 0.751 121.140 120.400 -0.017 0.000 2.149 125 D HA -0.072 4.568 4.640 0.000 0.000 0.198 125 D C 2.137 178.458 176.300 0.034 0.000 0.990 125 D CA 0.730 54.728 54.000 -0.003 0.000 0.839 125 D CB -0.419 40.359 40.800 -0.037 0.000 0.948 125 D HN 0.236 nan 8.370 nan 0.000 0.460 126 V N 0.419 120.341 119.914 0.013 0.000 2.427 126 V HA -0.234 3.886 4.120 0.000 0.000 0.248 126 V C 2.677 178.810 176.094 0.065 0.000 1.051 126 V CA 1.087 63.419 62.300 0.053 0.000 1.048 126 V CB -0.405 31.413 31.823 -0.010 0.000 0.666 126 V HN 0.289 nan 8.190 nan 0.000 0.456 127 C N -0.508 118.800 119.300 0.013 0.000 2.432 127 C HA -0.200 4.260 4.460 0.000 0.000 0.277 127 C C 2.860 177.865 174.990 0.025 0.000 1.249 127 C CA 1.136 60.155 59.018 0.001 0.000 1.725 127 C CB -1.000 26.727 27.740 -0.022 0.000 2.028 127 C HN 0.594 nan 8.230 nan 0.000 0.477 128 Q N -0.852 118.972 119.800 0.040 0.000 2.119 128 Q HA -0.163 4.177 4.340 0.000 0.000 0.201 128 Q C 2.031 178.076 176.000 0.074 0.000 0.972 128 Q CA 1.455 57.285 55.803 0.045 0.000 0.847 128 Q CB -0.330 28.434 28.738 0.044 0.000 0.903 128 Q HN 0.742 nan 8.270 nan 0.000 0.433 129 F N 1.262 121.195 119.950 -0.028 0.000 2.069 129 F HA -0.197 4.330 4.527 0.000 0.000 0.298 129 F C 1.718 177.516 175.800 -0.003 0.000 1.113 129 F CA 1.364 59.347 58.000 -0.028 0.000 1.214 129 F CB -0.266 38.702 39.000 -0.055 0.000 0.978 129 F HN -0.033 nan 8.300 nan 0.000 0.474 130 L N -0.036 121.077 121.223 -0.182 0.000 2.201 130 L HA -0.173 4.168 4.340 0.000 0.000 0.212 130 L C 2.379 179.254 176.870 0.008 0.000 1.105 130 L CA 1.547 56.256 54.840 -0.219 0.000 0.775 130 L CB -0.712 41.253 42.059 -0.157 0.000 0.913 130 L HN 0.207 nan 8.230 nan 0.000 0.440 131 E N 0.869 121.069 120.200 0.000 0.000 2.085 131 E HA -0.221 4.130 4.350 0.000 0.000 0.194 131 E C 2.147 178.693 176.600 -0.090 0.000 0.994 131 E CA 1.278 57.675 56.400 -0.004 0.000 0.801 131 E CB -0.128 29.568 29.700 -0.006 0.000 0.743 131 E HN 0.435 nan 8.360 nan 0.000 0.453 132 L N -0.334 120.802 121.223 -0.144 0.000 2.291 132 L HA -0.100 4.240 4.340 0.000 0.000 0.214 132 L C 2.168 178.908 176.870 -0.215 0.000 1.120 132 L CA 0.388 55.133 54.840 -0.157 0.000 0.799 132 L CB -0.138 41.849 42.059 -0.121 0.000 0.925 132 L HN 0.327 nan 8.230 nan 0.000 0.446 133 C N -0.716 118.402 119.300 -0.303 0.000 2.500 133 C HA -0.038 4.422 4.460 0.000 0.000 0.273 133 C C 1.510 176.431 174.990 -0.116 0.000 1.428 133 C CA -0.372 58.514 59.018 -0.219 0.000 1.766 133 C CB -1.094 26.474 27.740 -0.287 0.000 1.817 133 C HN 0.419 nan 8.230 nan 0.000 0.543 134 Q N 1.582 121.254 119.800 -0.214 0.000 2.296 134 Q HA 0.206 4.547 4.340 0.000 0.000 0.262 134 Q C 0.262 176.029 176.000 -0.389 0.000 0.981 134 Q CA 0.104 55.546 55.803 -0.601 0.000 0.905 134 Q CB 0.644 28.924 28.738 -0.763 0.000 1.186 134 Q HN 0.434 nan 8.270 nan 0.000 0.399 135 S N 4.347 119.811 115.700 -0.394 0.000 2.580 135 S HA 0.249 4.719 4.470 0.000 0.000 0.274 135 S C -1.553 172.917 174.600 -0.217 0.000 1.329 135 S CA -1.375 56.678 58.200 -0.244 0.000 1.036 135 S CB 0.713 63.777 63.200 -0.226 0.000 0.919 135 S HN 0.682 nan 8.310 nan 0.000 0.515 136 P HA 0.004 nan 4.420 nan 0.000 0.225 136 P C 0.255 177.506 177.300 -0.082 0.000 1.156 136 P CA 0.734 63.775 63.100 -0.099 0.000 0.787 136 P CB 0.034 31.699 31.700 -0.059 0.000 0.802 137 D N 0.093 120.445 120.400 -0.080 0.000 2.371 137 D HA 0.132 4.772 4.640 0.000 0.000 0.221 137 D C 1.322 177.599 176.300 -0.038 0.000 0.986 137 D CA 1.097 55.075 54.000 -0.036 0.000 0.899 137 D CB -0.186 40.611 40.800 -0.005 0.000 0.902 137 D HN 0.221 nan 8.370 nan 0.000 0.530 138 G N -0.538 108.168 108.800 -0.157 0.000 2.699 138 G HA2 0.342 4.302 3.960 0.000 0.000 0.686 138 G HA3 0.342 4.302 3.960 0.000 0.000 0.686 138 G C 0.318 174.916 174.900 -0.503 0.000 1.301 138 G CA -0.504 44.465 45.100 -0.219 0.000 0.816 138 G HN 0.764 nan 8.290 nan 0.000 0.595 139 G N -1.117 107.392 108.800 -0.486 0.000 2.782 139 G HA2 0.330 4.291 3.960 0.000 0.000 0.228 139 G HA3 0.330 4.291 3.960 0.000 0.000 0.228 139 G C -0.374 174.142 174.900 -0.640 0.000 1.372 139 G CA 0.271 45.032 45.100 -0.566 0.000 0.862 139 G HN 1.801 nan 8.290 nan 0.000 0.547 140 F N 0.095 119.865 119.950 -0.300 0.000 2.577 140 F HA 0.726 5.253 4.527 0.000 0.000 0.318 140 F C 1.050 176.746 175.800 -0.173 0.000 1.065 140 F CA 0.242 58.106 58.000 -0.226 0.000 0.929 140 F CB 2.218 41.089 39.000 -0.216 0.000 1.237 140 F HN 0.840 nan 8.300 nan 0.000 0.468 141 G N -0.251 108.572 108.800 0.038 0.000 2.667 141 G HA2 0.449 4.409 3.960 0.000 0.000 0.310 141 G HA3 0.449 4.409 3.960 0.000 0.000 0.310 141 G C 0.765 175.660 174.900 -0.009 0.000 1.259 141 G CA -0.406 44.706 45.100 0.020 0.000 1.019 141 G HN 0.895 nan 8.290 nan 0.000 0.496 142 G N -1.610 107.185 108.800 -0.008 0.000 2.509 142 G HA2 0.413 4.373 3.960 0.000 0.000 0.218 142 G HA3 0.413 4.373 3.960 0.000 0.000 0.218 142 G C 0.736 175.661 174.900 0.042 0.000 1.124 142 G CA 1.227 46.330 45.100 0.006 0.000 0.776 142 G HN 1.281 nan 8.290 nan 0.000 0.547 143 G N -1.581 107.223 108.800 0.007 0.000 2.495 143 G HA2 0.490 4.450 3.960 0.000 0.000 0.294 143 G HA3 0.490 4.450 3.960 0.000 0.000 0.294 143 G C -3.406 171.462 174.900 -0.053 0.000 1.397 143 G CA -0.978 44.141 45.100 0.031 0.000 0.790 143 G HN -0.114 nan 8.290 nan 0.000 0.486 144 P HA 0.299 nan 4.420 nan 0.000 0.263 144 P C 0.997 178.270 177.300 -0.045 0.000 1.195 144 P CA 1.975 65.037 63.100 -0.063 0.000 0.762 144 P CB 0.904 32.604 31.700 -0.001 0.000 0.799 145 G N 1.998 110.762 108.800 -0.060 0.000 2.179 145 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 145 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 145 G C 0.158 175.007 174.900 -0.085 0.000 0.977 145 G CA -0.250 44.817 45.100 -0.054 0.000 0.641 145 G HN 0.559 nan 8.290 nan 0.000 0.533 146 Q N -0.476 119.270 119.800 -0.089 0.000 2.368 146 Q HA 0.499 4.839 4.340 0.000 0.000 0.237 146 Q C 0.030 176.011 176.000 -0.032 0.000 0.987 146 Q CA -0.707 55.015 55.803 -0.134 0.000 0.896 146 Q CB 0.613 29.302 28.738 -0.080 0.000 1.241 146 Q HN 0.331 nan 8.270 nan 0.000 0.485 147 Y N 1.529 121.822 120.300 -0.011 0.000 2.457 147 Y HA 0.074 4.625 4.550 0.000 0.000 0.341 147 Y C -1.754 174.143 175.900 -0.006 0.000 1.240 147 Y CA -2.362 55.735 58.100 -0.004 0.000 1.437 147 Y CB -0.638 37.845 38.460 0.037 0.000 1.328 147 Y HN 0.462 nan 8.280 nan 0.000 0.588 148 P HA 0.102 nan 4.420 nan 0.000 0.272 148 P C -0.656 176.775 177.300 0.218 0.000 1.230 148 P CA 0.429 63.491 63.100 -0.063 0.000 0.788 148 P CB 1.117 32.452 31.700 -0.608 0.000 0.949 149 H N 1.252 120.400 119.070 0.131 0.000 3.112 149 H HA 0.163 4.719 4.556 0.000 0.000 0.347 149 H C 0.554 176.045 175.328 0.272 0.000 1.188 149 H CA -0.525 55.697 56.048 0.291 0.000 1.240 149 H CB 1.168 31.038 29.762 0.181 0.000 1.920 149 H HN 0.187 nan 8.280 nan 0.000 0.535 150 L N 2.744 124.209 121.223 0.403 0.000 2.127 150 L HA -0.159 4.182 4.340 0.000 0.000 0.211 150 L C 2.464 179.551 176.870 0.361 0.000 1.089 150 L CA 1.615 56.659 54.840 0.339 0.000 0.757 150 L CB -0.430 41.736 42.059 0.179 0.000 0.899 150 L HN 0.675 nan 8.230 nan 0.000 0.434 151 A N 0.731 123.908 122.820 0.594 0.000 1.841 151 A HA -0.077 4.243 4.320 0.000 0.000 0.214 151 A C -0.115 177.350 177.584 -0.199 0.000 1.195 151 A CA 1.401 53.669 52.037 0.386 0.000 0.611 151 A CB -1.805 17.603 19.000 0.680 0.000 0.835 151 A HN 0.281 nan 8.150 nan 0.000 0.443 152 P HA -0.099 nan 4.420 nan 0.000 0.220 152 P C 1.268 178.372 177.300 -0.326 0.000 1.148 152 P CA 1.652 64.493 63.100 -0.431 0.000 0.803 152 P CB -0.388 31.198 31.700 -0.190 0.000 0.782 153 T N -0.599 113.918 114.554 -0.063 0.000 2.708 153 T HA -0.210 4.140 4.350 0.000 0.000 0.266 153 T C 1.707 176.312 174.700 -0.159 0.000 1.037 153 T CA 1.407 63.520 62.100 0.021 0.000 1.146 153 T CB -1.233 67.748 68.868 0.187 0.000 0.865 153 T HN 0.095 nan 8.240 nan 0.000 0.435 154 Y N 2.055 122.200 120.300 -0.258 0.000 2.165 154 Y HA -0.092 4.459 4.550 0.000 0.000 0.286 154 Y C 2.462 178.030 175.900 -0.552 0.000 1.155 154 Y CA 1.104 59.002 58.100 -0.337 0.000 1.164 154 Y CB -0.590 37.733 38.460 -0.230 0.000 0.978 154 Y HN 0.176 nan 8.280 nan 0.000 0.513 155 A N 0.293 122.606 122.820 -0.845 0.000 1.929 155 A HA 0.042 4.363 4.320 0.000 0.000 0.216 155 A C 2.370 179.514 177.584 -0.734 0.000 1.176 155 A CA 1.421 52.843 52.037 -1.025 0.000 0.628 155 A CB -1.336 16.905 19.000 -1.264 0.000 0.816 155 A HN 0.601 nan 8.150 nan 0.000 0.444 156 A N -0.492 121.893 122.820 -0.724 0.000 1.872 156 A HA 0.051 4.371 4.320 0.000 0.000 0.214 156 A C 2.185 179.360 177.584 -0.681 0.000 1.187 156 A CA 1.611 53.180 52.037 -0.781 0.000 0.614 156 A CB -0.942 17.221 19.000 -1.395 0.000 0.826 156 A HN 0.346 nan 8.150 nan 0.000 0.442 157 V N 1.016 120.545 119.914 -0.642 0.000 2.392 157 V HA -0.268 3.853 4.120 0.000 0.000 0.249 157 V C 2.350 178.225 176.094 -0.365 0.000 1.059 157 V CA 2.266 64.321 62.300 -0.409 0.000 1.051 157 V CB -1.048 30.590 31.823 -0.309 0.000 0.658 157 V HN 0.543 nan 8.190 nan 0.000 0.455 158 N N 0.412 118.790 118.700 -0.536 0.000 2.084 158 N HA -0.100 4.640 4.740 0.000 0.000 0.190 158 N C 1.888 177.284 175.510 -0.189 0.000 1.030 158 N CA 1.649 54.433 53.050 -0.444 0.000 0.849 158 N CB -0.602 37.382 38.487 -0.839 0.000 1.012 158 N HN 0.462 nan 8.380 nan 0.000 0.423 159 A N 0.935 123.644 122.820 -0.186 0.000 1.908 159 A HA -0.100 4.220 4.320 0.000 0.000 0.218 159 A C 2.312 179.836 177.584 -0.100 0.000 1.181 159 A CA 1.071 53.064 52.037 -0.073 0.000 0.627 159 A CB -0.832 18.102 19.000 -0.109 0.000 0.818 159 A HN 0.270 nan 8.150 nan 0.000 0.445 160 L N -0.931 120.201 121.223 -0.152 0.000 2.083 160 L HA -0.239 4.101 4.340 0.000 0.000 0.209 160 L C 2.648 179.479 176.870 -0.065 0.000 1.083 160 L CA 1.183 55.956 54.840 -0.112 0.000 0.752 160 L CB -0.606 41.400 42.059 -0.089 0.000 0.899 160 L HN 0.512 nan 8.230 nan 0.000 0.433 161 C N -0.295 118.999 119.300 -0.011 0.000 2.457 161 C HA -0.077 4.383 4.460 0.000 0.000 0.278 161 C C 2.695 177.701 174.990 0.027 0.000 1.309 161 C CA 0.117 59.186 59.018 0.085 0.000 1.735 161 C CB -0.519 27.251 27.740 0.049 0.000 1.992 161 C HN 0.420 nan 8.230 nan 0.000 0.493 162 I N 0.943 121.516 120.570 0.005 0.000 2.208 162 I HA -0.229 3.941 4.170 0.000 0.000 0.245 162 I C 2.316 178.420 176.117 -0.022 0.000 1.097 162 I CA 1.734 63.048 61.300 0.024 0.000 1.363 162 I CB -0.360 37.675 38.000 0.058 0.000 1.051 162 I HN 0.307 nan 8.210 nan 0.000 0.413 163 I N 0.376 120.904 120.570 -0.070 0.000 2.163 163 I HA -0.258 3.912 4.170 0.000 0.000 0.243 163 I C 2.045 178.052 176.117 -0.183 0.000 1.085 163 I CA 1.574 62.803 61.300 -0.117 0.000 1.347 163 I CB -0.817 37.101 38.000 -0.137 0.000 1.044 163 I HN 0.513 nan 8.210 nan 0.000 0.408 164 G N 0.815 109.438 108.800 -0.296 0.000 2.184 164 G HA2 -0.299 3.662 3.960 0.000 0.000 0.264 164 G HA3 -0.299 3.662 3.960 0.000 0.000 0.264 164 G C 0.557 175.053 174.900 -0.673 0.000 0.975 164 G CA 0.618 45.476 45.100 -0.403 0.000 0.642 164 G HN 0.540 nan 8.290 nan 0.000 0.536 165 T N -2.349 111.840 114.554 -0.608 0.000 2.847 165 T HA 0.616 4.966 4.350 0.000 0.000 0.279 165 T C 1.151 175.463 174.700 -0.646 0.000 0.984 165 T CA 0.643 62.463 62.100 -0.468 0.000 0.988 165 T CB 1.881 70.593 68.868 -0.260 0.000 1.040 165 T HN 0.251 nan 8.240 nan 0.000 0.528 166 E N -0.086 119.923 120.200 -0.319 0.000 2.158 166 E HA -0.109 4.241 4.350 0.000 0.000 0.191 166 E C 1.985 178.499 176.600 -0.144 0.000 0.982 166 E CA 1.463 57.749 56.400 -0.189 0.000 0.823 166 E CB -0.343 29.330 29.700 -0.045 0.000 0.766 166 E HN 0.857 nan 8.360 nan 0.000 0.468 167 E N -0.225 119.892 120.200 -0.138 0.000 2.085 167 E HA -0.254 4.096 4.350 0.000 0.000 0.194 167 E C 1.809 178.351 176.600 -0.097 0.000 0.994 167 E CA 1.379 57.726 56.400 -0.089 0.000 0.801 167 E CB -0.228 29.424 29.700 -0.080 0.000 0.743 167 E HN 0.360 nan 8.360 nan 0.000 0.453 168 A N -0.053 122.644 122.820 -0.206 0.000 1.874 168 A HA -0.104 4.216 4.320 0.000 0.000 0.214 168 A C 1.867 179.403 177.584 -0.080 0.000 1.189 168 A CA 1.048 52.974 52.037 -0.183 0.000 0.615 168 A CB -0.775 18.045 19.000 -0.300 0.000 0.830 168 A HN 0.369 nan 8.150 nan 0.000 0.443 169 Y N 1.137 121.381 120.300 -0.093 0.000 2.207 169 Y HA -0.179 4.371 4.550 0.000 0.000 0.287 169 Y C 2.126 178.106 175.900 0.134 0.000 1.156 169 Y CA 1.294 59.370 58.100 -0.039 0.000 1.182 169 Y CB -0.718 37.324 38.460 -0.696 0.000 0.979 169 Y HN 0.317 nan 8.280 nan 0.000 0.521 170 N N -0.471 118.340 118.700 0.185 0.000 2.459 170 N HA -0.084 4.657 4.740 0.000 0.000 0.181 170 N C 1.913 177.509 175.510 0.145 0.000 1.046 170 N CA 0.581 53.739 53.050 0.180 0.000 0.904 170 N CB -0.437 38.116 38.487 0.111 0.000 0.964 170 N HN 0.172 nan 8.380 nan 0.000 0.444 171 V N 1.330 121.320 119.914 0.126 0.000 2.469 171 V HA -0.148 3.972 4.120 0.000 0.000 0.251 171 V C 1.079 177.260 176.094 0.145 0.000 1.064 171 V CA 0.927 63.297 62.300 0.116 0.000 1.066 171 V CB -0.358 31.537 31.823 0.121 0.000 0.667 171 V HN 0.230 nan 8.190 nan 0.000 0.461 172 I N 1.867 122.562 120.570 0.208 0.000 2.421 172 I HA 0.080 4.250 4.170 0.000 0.000 0.291 172 I C 0.500 176.678 176.117 0.102 0.000 1.089 172 I CA -0.002 61.406 61.300 0.179 0.000 1.354 172 I CB 0.079 38.188 38.000 0.182 0.000 1.413 172 I HN 0.119 nan 8.210 nan 0.000 0.513 173 N N 6.824 125.527 118.700 0.004 0.000 2.402 173 N HA 0.074 4.814 4.740 0.000 0.000 0.259 173 N C 1.025 176.526 175.510 -0.016 0.000 1.167 173 N CA 0.208 53.249 53.050 -0.015 0.000 0.949 173 N CB 0.452 38.895 38.487 -0.073 0.000 1.212 173 N HN 0.418 nan 8.380 nan 0.000 0.493 174 R N 2.331 122.841 120.500 0.018 0.000 2.115 174 R HA -0.073 4.267 4.340 0.000 0.000 0.226 174 R C 0.934 177.236 176.300 0.003 0.000 1.100 174 R CA 1.208 57.307 56.100 -0.002 0.000 0.980 174 R CB 0.163 30.475 30.300 0.020 0.000 0.875 174 R HN 0.538 nan 8.270 nan 0.000 0.445 175 E N 0.435 120.644 120.200 0.015 0.000 2.112 175 E HA -0.068 4.282 4.350 0.000 0.000 0.190 175 E C 1.803 178.421 176.600 0.029 0.000 0.979 175 E CA 0.757 57.172 56.400 0.025 0.000 0.814 175 E CB 0.213 29.927 29.700 0.024 0.000 0.762 175 E HN 0.002 nan 8.360 nan 0.000 0.460 176 K N 0.329 120.734 120.400 0.009 0.000 2.167 176 K HA -0.023 4.297 4.320 0.000 0.000 0.203 176 K C 2.036 178.661 176.600 0.041 0.000 1.052 176 K CA 0.314 56.608 56.287 0.012 0.000 0.956 176 K CB -0.265 32.214 32.500 -0.036 0.000 0.735 176 K HN 0.119 nan 8.250 nan 0.000 0.451 177 L N 1.296 122.527 121.223 0.013 0.000 2.012 177 L HA -0.162 4.178 4.340 0.000 0.000 0.210 177 L C 2.107 179.020 176.870 0.071 0.000 1.073 177 L CA 1.437 56.305 54.840 0.047 0.000 0.748 177 L CB -0.736 41.324 42.059 0.001 0.000 0.891 177 L HN 0.059 nan 8.230 nan 0.000 0.431 178 L N -0.633 120.604 121.223 0.022 0.000 2.027 178 L HA -0.208 4.132 4.340 0.000 0.000 0.206 178 L C 2.531 179.423 176.870 0.037 0.000 1.074 178 L CA 1.749 56.571 54.840 -0.031 0.000 0.745 178 L CB -0.751 41.309 42.059 0.002 0.000 0.898 178 L HN 0.430 nan 8.230 nan 0.000 0.433 179 Q N -1.760 118.118 119.800 0.129 0.000 2.061 179 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 179 Q C 2.200 178.283 176.000 0.137 0.000 0.984 179 Q CA 2.277 58.182 55.803 0.170 0.000 0.846 179 Q CB -0.586 28.221 28.738 0.114 0.000 0.902 179 Q HN 0.598 nan 8.270 nan 0.000 0.421 180 Y N 1.498 121.806 120.300 0.014 0.000 2.114 180 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 180 Y C 1.865 177.773 175.900 0.013 0.000 1.165 180 Y CA 1.585 59.686 58.100 0.002 0.000 1.148 180 Y CB -0.395 38.053 38.460 -0.021 0.000 0.972 180 Y HN 0.032 nan 8.280 nan 0.000 0.504 181 L N -1.516 119.620 121.223 -0.145 0.000 2.079 181 L HA -0.284 4.056 4.340 0.000 0.000 0.210 181 L C 2.222 179.000 176.870 -0.155 0.000 1.081 181 L CA 1.467 56.188 54.840 -0.198 0.000 0.752 181 L CB -0.911 41.035 42.059 -0.189 0.000 0.896 181 L HN 0.223 nan 8.230 nan 0.000 0.433 182 Y N 0.465 120.703 120.300 -0.103 0.000 2.224 182 Y HA -0.268 4.283 4.550 0.000 0.000 0.289 182 Y C 3.128 178.928 175.900 -0.167 0.000 1.146 182 Y CA 1.414 59.437 58.100 -0.127 0.000 1.182 182 Y CB -0.698 37.702 38.460 -0.099 0.000 0.983 182 Y HN 0.297 nan 8.280 nan 0.000 0.524 183 S N -0.604 115.076 115.700 -0.033 0.000 2.447 183 S HA -0.118 4.353 4.470 0.000 0.000 0.233 183 S C 1.738 176.235 174.600 -0.172 0.000 1.006 183 S CA 1.087 59.225 58.200 -0.102 0.000 0.957 183 S CB -0.682 62.455 63.200 -0.106 0.000 0.773 183 S HN 0.477 nan 8.310 nan 0.000 0.507 184 L N -0.006 121.082 121.223 -0.225 0.000 2.477 184 L HA 0.301 4.641 4.340 0.000 0.000 0.220 184 L C 1.026 177.753 176.870 -0.238 0.000 1.106 184 L CA -0.033 54.688 54.840 -0.199 0.000 0.851 184 L CB -0.257 41.704 42.059 -0.163 0.000 0.994 184 L HN 0.152 nan 8.230 nan 0.000 0.462 185 K N 1.532 121.729 120.400 -0.338 0.000 2.412 185 K HA 0.082 4.402 4.320 0.000 0.000 0.281 185 K C -0.249 176.064 176.600 -0.477 0.000 1.027 185 K CA 0.340 56.201 56.287 -0.710 0.000 0.989 185 K CB 0.507 32.630 32.500 -0.627 0.000 0.935 185 K HN -0.115 nan 8.250 nan 0.000 0.475 186 Q N 4.529 124.007 119.800 -0.536 0.000 2.215 186 Q HA 0.310 4.651 4.340 0.000 0.000 0.256 186 Q C -1.792 174.048 176.000 -0.267 0.000 0.972 186 Q CA -2.367 53.231 55.803 -0.340 0.000 0.889 186 Q CB 0.792 29.330 28.738 -0.333 0.000 1.281 186 Q HN 0.433 nan 8.270 nan 0.000 0.456 187 P HA -0.165 nan 4.420 nan 0.000 0.215 187 P C 0.430 177.672 177.300 -0.096 0.000 1.153 187 P CA 1.461 64.491 63.100 -0.117 0.000 0.853 187 P CB 0.194 31.846 31.700 -0.080 0.000 0.788 188 D N -1.747 118.601 120.400 -0.088 0.000 2.324 188 D HA 0.074 4.714 4.640 0.000 0.000 0.235 188 D C 1.361 177.656 176.300 -0.008 0.000 1.095 188 D CA 0.575 54.573 54.000 -0.003 0.000 0.871 188 D CB -0.883 39.969 40.800 0.086 0.000 0.906 188 D HN 0.295 nan 8.370 nan 0.000 0.522 189 G N -0.014 108.697 108.800 -0.149 0.000 2.213 189 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 189 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 189 G C 0.493 175.195 174.900 -0.329 0.000 0.991 189 G CA 0.349 45.366 45.100 -0.138 0.000 0.629 189 G HN 0.788 nan 8.290 nan 0.000 0.517 190 S N -0.207 115.070 115.700 -0.704 0.000 2.634 190 S HA 0.794 5.264 4.470 0.000 0.000 0.261 190 S C -0.300 173.918 174.600 -0.636 0.000 1.271 190 S CA -0.351 57.255 58.200 -0.990 0.000 0.985 190 S CB 1.319 63.574 63.200 -1.575 0.000 0.968 190 S HN 0.547 nan 8.310 nan 0.000 0.568 191 F N -0.377 119.292 119.950 -0.468 0.000 2.551 191 F HA 0.493 5.020 4.527 0.000 0.000 0.316 191 F C 0.044 175.680 175.800 -0.274 0.000 1.089 191 F CA -1.124 56.698 58.000 -0.296 0.000 0.915 191 F CB 1.316 40.199 39.000 -0.195 0.000 1.186 191 F HN 0.438 nan 8.300 nan 0.000 0.456 192 L N 3.066 124.245 121.223 -0.074 0.000 2.461 192 L HA 0.059 4.399 4.340 0.000 0.000 0.272 192 L C 1.367 178.176 176.870 -0.102 0.000 1.197 192 L CA -0.340 54.420 54.840 -0.133 0.000 0.836 192 L CB 0.523 42.471 42.059 -0.185 0.000 1.105 192 L HN 0.766 nan 8.230 nan 0.000 0.477 193 M N 1.812 121.319 119.600 -0.156 0.000 2.319 193 M HA -0.019 4.461 4.480 0.000 0.000 0.265 193 M C 0.182 176.343 176.300 -0.233 0.000 1.068 193 M CA 1.306 56.516 55.300 -0.150 0.000 1.118 193 M CB -0.262 32.293 32.600 -0.074 0.000 1.395 193 M HN 0.752 nan 8.290 nan 0.000 0.435 194 H N -5.506 113.447 119.070 -0.195 0.000 2.967 194 H HA 0.530 5.087 4.556 0.000 0.000 0.318 194 H C -1.088 174.226 175.328 -0.025 0.000 1.375 194 H CA -1.414 54.589 56.048 -0.075 0.000 1.132 194 H CB 0.172 29.892 29.762 -0.068 0.000 1.848 194 H HN -0.273 nan 8.280 nan 0.000 0.524 195 V N 1.498 121.497 119.914 0.141 0.000 2.599 195 V HA 0.283 4.403 4.120 0.000 0.000 0.300 195 V C 1.602 177.722 176.094 0.044 0.000 1.034 195 V CA 1.583 63.903 62.300 0.034 0.000 1.115 195 V CB 0.275 32.122 31.823 0.040 0.000 0.934 195 V HN 1.403 nan 8.190 nan 0.000 0.485 196 G N 3.505 112.275 108.800 -0.051 0.000 2.155 196 G HA2 -0.170 3.790 3.960 0.000 0.000 0.257 196 G HA3 -0.170 3.790 3.960 0.000 0.000 0.257 196 G C 0.513 175.325 174.900 -0.148 0.000 0.983 196 G CA 0.191 45.271 45.100 -0.034 0.000 0.676 196 G HN 1.339 nan 8.290 nan 0.000 0.528 197 G N -1.140 107.391 108.800 -0.448 0.000 2.557 197 G HA2 0.637 4.597 3.960 0.000 0.000 0.302 197 G HA3 0.637 4.597 3.960 0.000 0.000 0.302 197 G C -0.230 174.458 174.900 -0.353 0.000 1.311 197 G CA -0.017 44.580 45.100 -0.838 0.000 1.030 197 G HN 0.401 nan 8.290 nan 0.000 0.509 198 E N -2.063 117.981 120.200 -0.260 0.000 2.259 198 E HA 0.530 4.880 4.350 0.000 0.000 0.257 198 E C -0.543 176.004 176.600 -0.088 0.000 0.998 198 E CA -0.775 55.562 56.400 -0.105 0.000 0.866 198 E CB 2.146 31.836 29.700 -0.017 0.000 1.220 198 E HN 0.411 nan 8.360 nan 0.000 0.415 199 V N -0.253 119.629 119.914 -0.052 0.000 2.715 199 V HA 0.747 4.867 4.120 0.000 0.000 0.310 199 V C -1.174 174.940 176.094 0.032 0.000 1.054 199 V CA -0.470 61.796 62.300 -0.057 0.000 0.928 199 V CB 1.519 33.239 31.823 -0.171 0.000 1.007 199 V HN 0.840 nan 8.190 nan 0.000 0.437 200 D N 1.641 122.081 120.400 0.066 0.000 2.665 200 D HA 0.427 5.067 4.640 0.000 0.000 0.287 200 D C 0.583 177.026 176.300 0.239 0.000 1.266 200 D CA -0.140 53.955 54.000 0.159 0.000 0.830 200 D CB 1.485 42.296 40.800 0.019 0.000 1.356 200 D HN 0.400 nan 8.370 nan 0.000 0.437 201 V N -0.469 119.655 119.914 0.349 0.000 2.546 201 V HA -0.261 3.860 4.120 0.000 0.000 0.254 201 V C 2.240 178.511 176.094 0.295 0.000 1.076 201 V CA 1.767 64.307 62.300 0.400 0.000 1.087 201 V CB -1.205 30.800 31.823 0.302 0.000 0.674 201 V HN 0.508 nan 8.190 nan 0.000 0.470 202 R N 1.531 122.216 120.500 0.309 0.000 2.091 202 R HA -0.175 4.165 4.340 0.000 0.000 0.238 202 R C 2.727 179.147 176.300 0.201 0.000 1.136 202 R CA 1.910 58.172 56.100 0.269 0.000 0.959 202 R CB -0.686 29.776 30.300 0.270 0.000 0.856 202 R HN 0.775 nan 8.270 nan 0.000 0.437 203 S N 0.721 116.506 115.700 0.141 0.000 2.382 203 S HA -0.114 4.356 4.470 0.000 0.000 0.228 203 S C 2.251 176.800 174.600 -0.085 0.000 1.027 203 S CA 0.969 59.195 58.200 0.044 0.000 0.991 203 S CB -0.242 62.985 63.200 0.046 0.000 0.823 203 S HN 0.385 nan 8.310 nan 0.000 0.469 204 A N 1.195 124.021 122.820 0.011 0.000 1.877 204 A HA -0.048 4.272 4.320 0.000 0.000 0.216 204 A C 2.091 179.646 177.584 -0.048 0.000 1.186 204 A CA 1.655 53.681 52.037 -0.017 0.000 0.620 204 A CB -1.396 17.720 19.000 0.194 0.000 0.822 204 A HN 0.670 nan 8.150 nan 0.000 0.443 205 Y N 0.336 120.603 120.300 -0.054 0.000 2.097 205 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 205 Y C 2.621 178.484 175.900 -0.061 0.000 1.152 205 Y CA 1.513 59.570 58.100 -0.072 0.000 1.136 205 Y CB -1.034 37.409 38.460 -0.028 0.000 0.975 205 Y HN 0.378 nan 8.280 nan 0.000 0.498 206 C N 0.672 119.847 119.300 -0.208 0.000 2.398 206 C HA -0.231 4.229 4.460 0.000 0.000 0.276 206 C C 3.092 177.990 174.990 -0.154 0.000 1.222 206 C CA 1.466 60.366 59.018 -0.197 0.000 1.746 206 C CB -1.871 25.867 27.740 -0.004 0.000 2.039 206 C HN 0.770 nan 8.230 nan 0.000 0.470 207 A N 0.465 123.149 122.820 -0.227 0.000 1.865 207 A HA -0.005 4.316 4.320 0.000 0.000 0.217 207 A C 2.395 179.943 177.584 -0.060 0.000 1.191 207 A CA 2.453 54.346 52.037 -0.239 0.000 0.623 207 A CB -1.150 17.415 19.000 -0.725 0.000 0.826 207 A HN 0.619 nan 8.150 nan 0.000 0.444 208 A N -0.809 121.882 122.820 -0.215 0.000 1.883 208 A HA -0.145 4.176 4.320 0.000 0.000 0.217 208 A C 2.513 179.989 177.584 -0.180 0.000 1.186 208 A CA 2.413 54.221 52.037 -0.382 0.000 0.624 208 A CB -1.122 17.541 19.000 -0.562 0.000 0.822 208 A HN 0.661 nan 8.150 nan 0.000 0.444 209 S N -0.820 114.742 115.700 -0.230 0.000 2.359 209 S HA -0.149 4.322 4.470 0.000 0.000 0.224 209 S C 1.921 176.556 174.600 0.059 0.000 1.035 209 S CA 1.864 60.031 58.200 -0.056 0.000 1.018 209 S CB -0.526 62.559 63.200 -0.192 0.000 0.876 209 S HN 0.295 nan 8.310 nan 0.000 0.448 210 V N 1.718 121.619 119.914 -0.022 0.000 2.358 210 V HA -0.045 4.075 4.120 0.000 0.000 0.246 210 V C 2.843 178.900 176.094 -0.062 0.000 1.047 210 V CA 1.737 64.004 62.300 -0.054 0.000 1.035 210 V CB -1.157 30.649 31.823 -0.029 0.000 0.658 210 V HN 0.627 nan 8.190 nan 0.000 0.452 211 A N 0.258 123.079 122.820 0.001 0.000 1.930 211 A HA -0.172 4.148 4.320 0.000 0.000 0.217 211 A C 2.537 180.132 177.584 0.019 0.000 1.175 211 A CA 2.144 54.202 52.037 0.034 0.000 0.627 211 A CB -0.628 18.494 19.000 0.204 0.000 0.815 211 A HN 0.666 nan 8.150 nan 0.000 0.443 212 S N 0.189 115.911 115.700 0.037 0.000 2.335 212 S HA -0.073 4.397 4.470 0.000 0.000 0.217 212 S C 1.933 176.525 174.600 -0.013 0.000 1.032 212 S CA 1.261 59.490 58.200 0.049 0.000 0.985 212 S CB -0.971 62.292 63.200 0.105 0.000 0.896 212 S HN 0.397 nan 8.310 nan 0.000 0.445 213 L N 2.050 123.232 121.223 -0.068 0.000 2.051 213 L HA -0.139 4.201 4.340 0.000 0.000 0.214 213 L C 2.907 179.630 176.870 -0.245 0.000 1.076 213 L CA 1.869 56.592 54.840 -0.194 0.000 0.758 213 L CB -1.283 40.612 42.059 -0.273 0.000 0.890 213 L HN 0.658 nan 8.230 nan 0.000 0.433 214 T N -4.289 110.034 114.554 -0.385 0.000 3.129 214 T HA 0.042 4.393 4.350 0.000 0.000 0.251 214 T C 0.883 175.413 174.700 -0.283 0.000 1.117 214 T CA 0.267 61.916 62.100 -0.752 0.000 1.034 214 T CB -0.275 68.172 68.868 -0.701 0.000 0.968 214 T HN 0.357 nan 8.240 nan 0.000 0.526 215 N N 1.278 119.925 118.700 -0.089 0.000 2.727 215 N HA -0.172 4.569 4.740 0.000 0.000 0.251 215 N C 0.203 175.713 175.510 0.000 0.000 1.040 215 N CA 0.867 53.921 53.050 0.007 0.000 0.712 215 N CB -1.938 36.593 38.487 0.072 0.000 0.912 215 N HN 0.914 nan 8.380 nan 0.000 0.545 216 I N -2.649 117.911 120.570 -0.017 0.000 3.947 216 I HA 0.382 4.552 4.170 0.000 0.000 0.327 216 I C 0.153 176.271 176.117 0.003 0.000 1.519 216 I CA -0.650 60.643 61.300 -0.012 0.000 1.122 216 I CB 0.100 38.073 38.000 -0.045 0.000 1.146 216 I HN 0.012 nan 8.210 nan 0.000 0.442 217 I N 3.048 123.648 120.570 0.049 0.000 2.441 217 I HA 0.206 4.376 4.170 0.000 0.000 0.287 217 I C 0.791 176.946 176.117 0.064 0.000 1.049 217 I CA -0.009 61.344 61.300 0.089 0.000 1.381 217 I CB 1.269 39.385 38.000 0.192 0.000 1.409 217 I HN 0.341 nan 8.210 nan 0.000 0.523 218 T N 2.836 117.413 114.554 0.038 0.000 2.952 218 T HA 0.403 4.753 4.350 0.000 0.000 0.286 218 T C -1.608 173.139 174.700 0.078 0.000 1.024 218 T CA -1.868 60.271 62.100 0.065 0.000 1.029 218 T CB 1.694 70.627 68.868 0.107 0.000 1.094 218 T HN 0.309 nan 8.240 nan 0.000 0.515 219 P HA -0.195 nan 4.420 nan 0.000 0.219 219 P C 0.869 178.217 177.300 0.079 0.000 1.158 219 P CA 1.804 64.949 63.100 0.075 0.000 0.895 219 P CB -0.025 31.710 31.700 0.058 0.000 0.792 220 D N -2.200 118.249 120.400 0.081 0.000 2.398 220 D HA -0.002 4.638 4.640 0.000 0.000 0.210 220 D C 1.679 178.007 176.300 0.047 0.000 1.094 220 D CA -0.258 53.785 54.000 0.073 0.000 0.839 220 D CB -0.745 40.096 40.800 0.068 0.000 0.963 220 D HN 0.011 nan 8.370 nan 0.000 0.506 221 L N 0.019 121.217 121.223 -0.042 0.000 1.994 221 L HA 0.065 4.406 4.340 0.000 0.000 0.208 221 L C 0.966 177.565 176.870 -0.451 0.000 1.071 221 L CA 1.664 56.288 54.840 -0.360 0.000 0.745 221 L CB -0.727 40.950 42.059 -0.637 0.000 0.892 221 L HN -0.085 nan 8.230 nan 0.000 0.431 222 F N 0.022 120.030 119.950 0.096 0.000 2.730 222 F HA 0.305 4.832 4.527 0.000 0.000 0.295 222 F C 0.808 176.661 175.800 0.088 0.000 1.143 222 F CA -0.629 57.452 58.000 0.134 0.000 1.367 222 F CB -0.705 38.366 39.000 0.119 0.000 0.970 222 F HN 0.111 nan 8.300 nan 0.000 0.514 223 E N 0.307 120.586 120.200 0.130 0.000 2.299 223 E HA 0.362 4.712 4.350 0.000 0.000 0.272 223 E C 1.241 177.887 176.600 0.076 0.000 1.043 223 E CA 0.850 57.307 56.400 0.095 0.000 0.895 223 E CB 0.214 29.943 29.700 0.047 0.000 1.011 223 E HN 0.563 nan 8.360 nan 0.000 0.432 224 G N 3.189 112.052 108.800 0.104 0.000 2.254 224 G HA2 -0.321 3.639 3.960 0.000 0.000 0.225 224 G HA3 -0.321 3.639 3.960 0.000 0.000 0.225 224 G C 1.136 176.143 174.900 0.179 0.000 1.003 224 G CA 0.382 45.547 45.100 0.107 0.000 0.622 224 G HN 0.597 nan 8.290 nan 0.000 0.507 225 T N 1.527 116.211 114.554 0.216 0.000 2.674 225 T HA 0.139 4.490 4.350 0.000 0.000 0.265 225 T C 2.792 177.666 174.700 0.290 0.000 1.039 225 T CA 2.786 65.071 62.100 0.308 0.000 1.150 225 T CB -0.630 68.504 68.868 0.443 0.000 0.864 225 T HN 1.296 nan 8.240 nan 0.000 0.427 226 A N 1.540 124.480 122.820 0.200 0.000 1.948 226 A HA -0.215 4.105 4.320 0.000 0.000 0.220 226 A C 2.197 179.850 177.584 0.115 0.000 1.177 226 A CA 2.049 54.164 52.037 0.131 0.000 0.636 226 A CB -0.615 18.439 19.000 0.089 0.000 0.815 226 A HN 0.499 nan 8.150 nan 0.000 0.449 227 E N -1.837 118.439 120.200 0.127 0.000 2.107 227 E HA -0.125 4.225 4.350 0.000 0.000 0.191 227 E C 1.543 178.192 176.600 0.082 0.000 0.982 227 E CA 0.949 57.398 56.400 0.083 0.000 0.809 227 E CB -0.323 29.425 29.700 0.080 0.000 0.756 227 E HN 0.827 nan 8.360 nan 0.000 0.459 228 W N 0.944 122.255 121.300 0.018 0.000 2.355 228 W HA -0.132 4.528 4.660 0.000 0.000 0.309 228 W C 1.721 178.243 176.519 0.004 0.000 1.206 228 W CA 1.562 58.914 57.345 0.012 0.000 1.284 228 W CB -0.206 29.271 29.460 0.029 0.000 1.145 228 W HN -0.017 nan 8.180 nan 0.000 0.502 229 I N 0.509 121.206 120.570 0.212 0.000 2.226 229 I HA -0.317 3.853 4.170 0.000 0.000 0.245 229 I C 2.588 178.621 176.117 -0.140 0.000 1.100 229 I CA 1.495 62.828 61.300 0.056 0.000 1.374 229 I CB -1.044 37.044 38.000 0.147 0.000 1.057 229 I HN 0.073 nan 8.210 nan 0.000 0.413 230 A N 0.899 123.665 122.820 -0.090 0.000 1.978 230 A HA -0.210 4.110 4.320 0.000 0.000 0.220 230 A C 2.313 179.786 177.584 -0.185 0.000 1.170 230 A CA 1.530 53.498 52.037 -0.114 0.000 0.636 230 A CB -0.593 18.370 19.000 -0.062 0.000 0.810 230 A HN 0.378 nan 8.150 nan 0.000 0.448 231 R N -1.199 119.140 120.500 -0.268 0.000 2.280 231 R HA -0.023 4.317 4.340 0.000 0.000 0.207 231 R C 1.622 177.700 176.300 -0.370 0.000 1.043 231 R CA 0.944 56.863 56.100 -0.301 0.000 1.006 231 R CB -0.565 29.530 30.300 -0.343 0.000 0.885 231 R HN 0.594 nan 8.270 nan 0.000 0.467 232 C N 0.475 119.505 119.300 -0.451 0.000 2.514 232 C HA -0.000 4.460 4.460 0.000 0.000 0.271 232 C C 1.369 176.179 174.990 -0.300 0.000 1.399 232 C CA -0.379 58.391 59.018 -0.413 0.000 1.765 232 C CB -0.740 26.724 27.740 -0.459 0.000 1.893 232 C HN 0.470 nan 8.230 nan 0.000 0.531 233 Q N 2.550 122.196 119.800 -0.257 0.000 2.337 233 Q HA 0.156 4.497 4.340 0.000 0.000 0.270 233 Q C 0.170 176.033 176.000 -0.229 0.000 1.002 233 Q CA 0.447 56.099 55.803 -0.253 0.000 0.888 233 Q CB 0.545 29.165 28.738 -0.197 0.000 1.222 233 Q HN 0.721 nan 8.270 nan 0.000 0.400 234 N N 3.119 121.648 118.700 -0.284 0.000 3.201 234 N HA 0.161 4.902 4.740 0.000 0.000 0.344 234 N C 0.505 175.888 175.510 -0.212 0.000 1.465 234 N CA -0.635 52.283 53.050 -0.219 0.000 0.731 234 N CB -0.349 37.977 38.487 -0.267 0.000 1.677 234 N HN 0.857 nan 8.380 nan 0.000 0.631 235 W N -0.541 120.699 121.300 -0.100 0.000 2.525 235 W HA 0.112 4.772 4.660 0.000 0.000 0.259 235 W C 0.263 176.755 176.519 -0.045 0.000 1.253 235 W CA 0.552 57.860 57.345 -0.061 0.000 1.262 235 W CB -0.820 28.617 29.460 -0.038 0.000 1.122 235 W HN 0.580 nan 8.180 nan 0.000 0.607 236 E N 0.306 119.979 120.200 -0.880 0.000 2.371 236 E HA 0.163 4.513 4.350 0.000 0.000 0.194 236 E C 2.104 178.500 176.600 -0.340 0.000 1.012 236 E CA 0.856 56.843 56.400 -0.688 0.000 0.860 236 E CB -0.239 28.922 29.700 -0.899 0.000 0.811 236 E HN 0.371 nan 8.360 nan 0.000 0.502 237 G N 0.853 109.419 108.800 -0.389 0.000 2.345 237 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 237 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 237 G C 0.677 175.278 174.900 -0.498 0.000 1.058 237 G CA -0.269 44.672 45.100 -0.265 0.000 0.632 237 G HN 0.536 nan 8.290 nan 0.000 0.508 238 G N -0.148 107.931 108.800 -1.202 0.000 2.653 238 G HA2 0.550 4.510 3.960 0.000 0.000 0.265 238 G HA3 0.550 4.510 3.960 0.000 0.000 0.265 238 G C -0.106 174.275 174.900 -0.865 0.000 1.237 238 G CA -0.156 44.005 45.100 -1.566 0.000 0.946 238 G HN 0.733 nan 8.290 nan 0.000 0.522 239 I N -0.012 120.162 120.570 -0.661 0.000 2.493 239 I HA 0.486 4.656 4.170 0.000 0.000 0.298 239 I C 0.914 176.868 176.117 -0.272 0.000 0.998 239 I CA -0.566 60.509 61.300 -0.375 0.000 1.137 239 I CB 2.119 39.980 38.000 -0.232 0.000 1.310 239 I HN 0.589 nan 8.210 nan 0.000 0.445 240 G N 2.446 111.100 108.800 -0.244 0.000 2.552 240 G HA2 0.437 4.398 3.960 0.000 0.000 0.318 240 G HA3 0.437 4.398 3.960 0.000 0.000 0.318 240 G C 0.815 175.521 174.900 -0.323 0.000 1.240 240 G CA -0.223 44.763 45.100 -0.190 0.000 1.002 240 G HN 0.773 nan 8.290 nan 0.000 0.493 241 G N -1.652 106.778 108.800 -0.616 0.000 2.448 241 G HA2 0.303 4.264 3.960 0.000 0.000 0.218 241 G HA3 0.303 4.264 3.960 0.000 0.000 0.218 241 G C 0.519 175.169 174.900 -0.417 0.000 1.135 241 G CA 1.628 46.043 45.100 -1.141 0.000 0.784 241 G HN 1.440 nan 8.290 nan 0.000 0.543 242 V N -4.570 115.171 119.914 -0.289 0.000 3.049 242 V HA 0.629 4.749 4.120 0.000 0.000 0.309 242 V C -3.037 172.910 176.094 -0.246 0.000 1.148 242 V CA -3.117 59.084 62.300 -0.164 0.000 0.990 242 V CB 1.860 33.689 31.823 0.010 0.000 1.039 242 V HN -0.158 nan 8.190 nan 0.000 0.430 243 P HA 0.296 nan 4.420 nan 0.000 0.258 243 P C 0.992 178.203 177.300 -0.149 0.000 1.172 243 P CA 2.202 65.133 63.100 -0.281 0.000 0.762 243 P CB 0.383 31.910 31.700 -0.289 0.000 0.764 244 G N 2.069 110.800 108.800 -0.116 0.000 2.253 244 G HA2 -0.178 3.782 3.960 0.000 0.000 0.209 244 G HA3 -0.178 3.782 3.960 0.000 0.000 0.209 244 G C 0.133 175.022 174.900 -0.018 0.000 0.997 244 G CA -0.510 44.566 45.100 -0.040 0.000 0.640 244 G HN 0.389 nan 8.290 nan 0.000 0.496 245 M N 1.328 120.886 119.600 -0.071 0.000 2.288 245 M HA 0.417 4.897 4.480 0.000 0.000 0.334 245 M C 0.709 176.975 176.300 -0.056 0.000 1.150 245 M CA -0.883 54.386 55.300 -0.051 0.000 1.118 245 M CB 0.944 33.485 32.600 -0.098 0.000 1.501 245 M HN 0.359 nan 8.290 nan 0.000 0.462 246 E N 1.250 121.451 120.200 0.001 0.000 2.568 246 E HA 0.161 4.512 4.350 0.000 0.000 0.262 246 E C -0.589 175.980 176.600 -0.053 0.000 0.961 246 E CA -0.264 56.132 56.400 -0.007 0.000 0.945 246 E CB 0.651 30.400 29.700 0.082 0.000 0.924 246 E HN 0.685 nan 8.360 nan 0.000 0.467 247 A N 5.316 128.021 122.820 -0.192 0.000 2.488 247 A HA 0.089 4.409 4.320 0.000 0.000 0.249 247 A C -0.465 177.143 177.584 0.040 0.000 1.083 247 A CA 0.151 51.993 52.037 -0.324 0.000 0.768 247 A CB 0.342 18.856 19.000 -0.811 0.000 1.017 247 A HN 0.714 nan 8.150 nan 0.000 0.496 248 H N 1.441 120.507 119.070 -0.006 0.000 2.865 248 H HA 0.357 4.913 4.556 0.000 0.000 0.362 248 H C 1.272 176.714 175.328 0.190 0.000 1.114 248 H CA 0.156 56.307 56.048 0.171 0.000 1.208 248 H CB 1.820 31.680 29.762 0.163 0.000 1.727 248 H HN 0.717 nan 8.280 nan 0.000 0.534 249 G N 2.391 111.209 108.800 0.031 0.000 2.556 249 G HA2 -0.333 3.627 3.960 0.000 0.000 0.220 249 G HA3 -0.333 3.627 3.960 0.000 0.000 0.220 249 G C 1.487 176.488 174.900 0.168 0.000 1.156 249 G CA 1.071 46.230 45.100 0.098 0.000 0.766 249 G HN 0.664 nan 8.290 nan 0.000 0.583 250 G N -0.466 108.398 108.800 0.105 0.000 2.402 250 G HA2 -0.095 3.865 3.960 0.000 0.000 0.216 250 G HA3 -0.095 3.865 3.960 0.000 0.000 0.216 250 G C 1.640 176.373 174.900 -0.277 0.000 1.162 250 G CA 0.975 45.813 45.100 -0.436 0.000 0.777 250 G HN 0.442 nan 8.290 nan 0.000 0.539 251 Y N 1.360 121.645 120.300 -0.025 0.000 2.263 251 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 251 Y C 3.254 179.130 175.900 -0.039 0.000 1.130 251 Y CA 1.338 59.414 58.100 -0.039 0.000 1.179 251 Y CB -0.839 37.601 38.460 -0.035 0.000 0.998 251 Y HN 0.103 nan 8.280 nan 0.000 0.532 252 T N 0.482 115.109 114.554 0.122 0.000 2.777 252 T HA -0.209 4.141 4.350 0.000 0.000 0.266 252 T C 1.694 176.415 174.700 0.035 0.000 1.040 252 T CA 1.395 63.510 62.100 0.024 0.000 1.141 252 T CB -0.781 68.094 68.868 0.012 0.000 0.868 252 T HN 0.306 nan 8.240 nan 0.000 0.444 253 F N 1.626 121.571 119.950 -0.009 0.000 2.091 253 F HA -0.232 4.295 4.527 0.000 0.000 0.299 253 F C 2.428 178.145 175.800 -0.139 0.000 1.103 253 F CA 0.886 58.861 58.000 -0.041 0.000 1.228 253 F CB -0.830 38.240 39.000 0.116 0.000 0.984 253 F HN 0.168 nan 8.300 nan 0.000 0.477 254 C N 0.544 119.745 119.300 -0.165 0.000 2.429 254 C HA -0.050 4.410 4.460 0.000 0.000 0.277 254 C C 3.089 177.976 174.990 -0.172 0.000 1.262 254 C CA 1.146 59.986 59.018 -0.297 0.000 1.733 254 C CB -1.904 25.832 27.740 -0.006 0.000 2.010 254 C HN 0.736 nan 8.230 nan 0.000 0.483 255 G N 0.324 109.076 108.800 -0.081 0.000 2.434 255 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 255 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 255 G C 1.494 176.328 174.900 -0.109 0.000 1.202 255 G CA 0.936 46.012 45.100 -0.040 0.000 0.788 255 G HN 0.416 nan 8.290 nan 0.000 0.539 256 L N 1.568 122.687 121.223 -0.173 0.000 2.042 256 L HA 0.036 4.376 4.340 0.000 0.000 0.210 256 L C 3.025 179.759 176.870 -0.226 0.000 1.076 256 L CA 2.322 57.057 54.840 -0.176 0.000 0.749 256 L CB -0.798 41.158 42.059 -0.173 0.000 0.893 256 L HN 0.257 nan 8.230 nan 0.000 0.432 257 A N -0.838 121.732 122.820 -0.416 0.000 1.930 257 A HA -0.009 4.311 4.320 0.000 0.000 0.217 257 A C 2.435 179.946 177.584 -0.121 0.000 1.175 257 A CA 1.580 53.385 52.037 -0.386 0.000 0.627 257 A CB -1.044 17.447 19.000 -0.848 0.000 0.815 257 A HN 0.568 nan 8.150 nan 0.000 0.443 258 A N -0.090 122.706 122.820 -0.040 0.000 1.902 258 A HA -0.026 4.294 4.320 0.000 0.000 0.217 258 A C 2.159 179.690 177.584 -0.088 0.000 1.181 258 A CA 1.447 53.473 52.037 -0.018 0.000 0.623 258 A CB -0.586 18.438 19.000 0.040 0.000 0.818 258 A HN 0.467 nan 8.150 nan 0.000 0.443 259 L N -0.593 120.590 121.223 -0.066 0.000 2.017 259 L HA -0.158 4.182 4.340 0.000 0.000 0.208 259 L C 2.519 179.357 176.870 -0.053 0.000 1.073 259 L CA 1.080 55.889 54.840 -0.051 0.000 0.745 259 L CB -0.684 41.354 42.059 -0.035 0.000 0.894 259 L HN 0.232 nan 8.230 nan 0.000 0.432 260 V N 0.329 120.207 119.914 -0.061 0.000 2.380 260 V HA -0.320 3.800 4.120 0.000 0.000 0.251 260 V C 2.336 178.410 176.094 -0.032 0.000 1.063 260 V CA 1.912 64.190 62.300 -0.036 0.000 1.055 260 V CB -0.340 31.461 31.823 -0.036 0.000 0.657 260 V HN 0.315 nan 8.190 nan 0.000 0.455 261 I N -0.561 119.963 120.570 -0.075 0.000 2.142 261 I HA -0.248 3.922 4.170 0.000 0.000 0.240 261 I C 2.138 178.214 176.117 -0.068 0.000 1.078 261 I CA 1.629 62.882 61.300 -0.078 0.000 1.343 261 I CB -0.283 37.624 38.000 -0.154 0.000 1.046 261 I HN 0.231 nan 8.210 nan 0.000 0.405 262 L N 0.605 121.759 121.223 -0.115 0.000 2.549 262 L HA -0.116 4.225 4.340 0.000 0.000 0.229 262 L C 0.814 177.676 176.870 -0.013 0.000 1.158 262 L CA 0.648 55.439 54.840 -0.081 0.000 0.842 262 L CB -0.534 41.461 42.059 -0.107 0.000 0.952 262 L HN 0.330 nan 8.230 nan 0.000 0.452 263 K N -0.834 119.562 120.400 -0.007 0.000 3.281 263 K HA -0.172 4.149 4.320 0.000 0.000 0.295 263 K C -0.091 176.520 176.600 0.018 0.000 1.233 263 K CA 0.688 56.985 56.287 0.017 0.000 0.866 263 K CB -1.376 31.143 32.500 0.031 0.000 1.265 263 K HN 0.335 nan 8.250 nan 0.000 0.482 264 K N 0.692 121.098 120.400 0.010 0.000 2.981 264 K HA 0.120 4.440 4.320 0.000 0.000 0.213 264 K C 0.290 176.895 176.600 0.008 0.000 1.154 264 K CA -0.071 56.226 56.287 0.016 0.000 1.111 264 K CB 0.706 33.222 32.500 0.026 0.000 0.975 264 K HN 0.192 nan 8.250 nan 0.000 0.462 265 E N 0.831 121.034 120.200 0.005 0.000 2.265 265 E HA -0.132 4.218 4.350 0.000 0.000 0.196 265 E C 1.431 178.032 176.600 0.001 0.000 0.996 265 E CA 0.963 57.362 56.400 -0.002 0.000 0.832 265 E CB 0.012 29.715 29.700 0.004 0.000 0.756 265 E HN 0.262 nan 8.360 nan 0.000 0.491 266 R N 0.082 120.587 120.500 0.009 0.000 2.275 266 R HA 0.178 4.518 4.340 0.000 0.000 0.199 266 R C 1.828 178.130 176.300 0.004 0.000 0.989 266 R CA 0.507 56.612 56.100 0.010 0.000 1.016 266 R CB -0.072 30.237 30.300 0.016 0.000 0.918 266 R HN 0.028 nan 8.270 nan 0.000 0.473 267 S N 1.529 117.231 115.700 0.003 0.000 2.402 267 S HA -0.066 4.404 4.470 0.000 0.000 0.233 267 S C 1.149 175.739 174.600 -0.016 0.000 1.030 267 S CA 0.935 59.133 58.200 -0.002 0.000 1.003 267 S CB -0.171 63.030 63.200 0.002 0.000 0.813 267 S HN 0.202 nan 8.310 nan 0.000 0.477 268 L N 1.747 122.958 121.223 -0.021 0.000 2.399 268 L HA 0.330 4.670 4.340 0.000 0.000 0.265 268 L C 0.481 177.337 176.870 -0.024 0.000 1.089 268 L CA -0.750 54.069 54.840 -0.035 0.000 0.802 268 L CB 0.239 42.272 42.059 -0.044 0.000 1.180 268 L HN 0.034 nan 8.230 nan 0.000 0.454 269 N N 1.707 120.389 118.700 -0.030 0.000 2.415 269 N HA 0.143 4.883 4.740 0.000 0.000 0.250 269 N C 0.431 175.937 175.510 -0.007 0.000 1.127 269 N CA 0.116 53.157 53.050 -0.015 0.000 0.945 269 N CB 0.702 39.179 38.487 -0.017 0.000 1.196 269 N HN 0.547 nan 8.380 nan 0.000 0.499 270 L N 2.913 124.141 121.223 0.008 0.000 2.179 270 L HA -0.002 4.338 4.340 0.000 0.000 0.208 270 L C 2.383 179.276 176.870 0.039 0.000 1.096 270 L CA 0.614 55.468 54.840 0.022 0.000 0.779 270 L CB -0.259 41.816 42.059 0.027 0.000 0.922 270 L HN 0.532 nan 8.230 nan 0.000 0.443 271 K N 0.905 121.326 120.400 0.035 0.000 2.057 271 K HA -0.191 4.129 4.320 0.000 0.000 0.207 271 K C 2.318 178.952 176.600 0.057 0.000 1.049 271 K CA 1.960 58.274 56.287 0.046 0.000 0.931 271 K CB -0.064 32.458 32.500 0.037 0.000 0.714 271 K HN 0.366 nan 8.250 nan 0.000 0.440 272 S N 1.322 117.050 115.700 0.045 0.000 2.368 272 S HA -0.153 4.317 4.470 0.000 0.000 0.224 272 S C 2.112 176.762 174.600 0.084 0.000 1.029 272 S CA 0.900 59.133 58.200 0.055 0.000 0.988 272 S CB -0.586 62.628 63.200 0.023 0.000 0.838 272 S HN 0.329 nan 8.310 nan 0.000 0.462 273 L N 1.482 122.736 121.223 0.053 0.000 2.013 273 L HA 0.011 4.351 4.340 0.000 0.000 0.212 273 L C 2.324 179.308 176.870 0.191 0.000 1.073 273 L CA 1.752 56.647 54.840 0.090 0.000 0.753 273 L CB -1.368 40.708 42.059 0.028 0.000 0.890 273 L HN 0.421 nan 8.230 nan 0.000 0.432 274 L N -0.331 120.974 121.223 0.137 0.000 2.013 274 L HA -0.267 4.073 4.340 0.000 0.000 0.212 274 L C 2.662 179.622 176.870 0.149 0.000 1.073 274 L CA 2.208 57.134 54.840 0.143 0.000 0.753 274 L CB -0.934 41.193 42.059 0.114 0.000 0.890 274 L HN 0.551 nan 8.230 nan 0.000 0.432 275 Q N -1.469 118.415 119.800 0.139 0.000 2.170 275 Q HA -0.274 4.066 4.340 0.000 0.000 0.203 275 Q C 2.132 178.215 176.000 0.138 0.000 0.976 275 Q CA 2.184 58.059 55.803 0.121 0.000 0.858 275 Q CB -0.513 28.288 28.738 0.105 0.000 0.907 275 Q HN 0.708 nan 8.270 nan 0.000 0.433 276 W N 0.639 121.933 121.300 -0.009 0.000 2.408 276 W HA -0.177 4.483 4.660 0.000 0.000 0.311 276 W C 2.057 178.571 176.519 -0.009 0.000 1.190 276 W CA 2.140 59.463 57.345 -0.036 0.000 1.321 276 W CB -0.436 28.975 29.460 -0.082 0.000 1.143 276 W HN -0.022 nan 8.180 nan 0.000 0.501 277 V N 1.077 121.035 119.914 0.073 0.000 2.287 277 V HA -0.384 3.736 4.120 0.000 0.000 0.248 277 V C 2.431 178.485 176.094 -0.066 0.000 1.053 277 V CA 2.915 65.128 62.300 -0.145 0.000 1.027 277 V CB -2.287 29.570 31.823 0.056 0.000 0.646 277 V HN 0.422 nan 8.190 nan 0.000 0.447 278 T N -1.638 112.942 114.554 0.044 0.000 2.759 278 T HA -0.236 4.114 4.350 0.000 0.000 0.269 278 T C 1.915 176.599 174.700 -0.027 0.000 1.042 278 T CA 1.917 64.071 62.100 0.091 0.000 1.140 278 T CB -0.760 68.172 68.868 0.106 0.000 0.864 278 T HN 0.422 nan 8.240 nan 0.000 0.455 279 S N 0.875 116.507 115.700 -0.112 0.000 2.447 279 S HA 0.024 4.494 4.470 0.000 0.000 0.233 279 S C 2.120 176.559 174.600 -0.269 0.000 1.006 279 S CA 0.358 58.453 58.200 -0.174 0.000 0.957 279 S CB -0.259 62.840 63.200 -0.168 0.000 0.773 279 S HN 0.365 nan 8.310 nan 0.000 0.507 280 R N 1.348 121.640 120.500 -0.347 0.000 2.235 280 R HA 0.126 4.467 4.340 0.000 0.000 0.213 280 R C 1.012 177.114 176.300 -0.329 0.000 1.059 280 R CA 0.178 56.076 56.100 -0.336 0.000 0.997 280 R CB -0.607 29.462 30.300 -0.386 0.000 0.884 280 R HN 0.537 nan 8.270 nan 0.000 0.462 281 Q N 1.063 120.488 119.800 -0.626 0.000 2.289 281 Q HA 0.042 4.382 4.340 0.000 0.000 0.273 281 Q C -0.520 175.174 176.000 -0.509 0.000 1.029 281 Q CA 0.110 55.252 55.803 -1.102 0.000 0.896 281 Q CB 0.589 28.642 28.738 -1.142 0.000 1.182 281 Q HN -0.105 nan 8.270 nan 0.000 0.385 282 M N 4.765 124.109 119.600 -0.427 0.000 2.120 282 M HA 0.127 4.607 4.480 0.000 0.000 0.354 282 M C 1.096 177.321 176.300 -0.124 0.000 1.287 282 M CA 0.222 55.394 55.300 -0.214 0.000 1.103 282 M CB 0.742 33.238 32.600 -0.173 0.000 1.623 282 M HN 0.717 nan 8.290 nan 0.000 0.471 283 R N 1.379 121.850 120.500 -0.049 0.000 2.105 283 R HA -0.175 4.166 4.340 0.000 0.000 0.239 283 R C 1.360 177.708 176.300 0.080 0.000 1.135 283 R CA 1.669 57.778 56.100 0.015 0.000 0.967 283 R CB -0.458 29.849 30.300 0.012 0.000 0.861 283 R HN 0.549 nan 8.270 nan 0.000 0.442 284 F N 1.874 121.808 119.950 -0.027 0.000 2.222 284 F HA 0.146 4.673 4.527 0.001 0.000 0.285 284 F C 1.819 177.787 175.800 0.280 0.000 1.068 284 F CA 1.016 59.039 58.000 0.038 0.000 1.265 284 F CB 0.046 39.049 39.000 0.005 0.000 1.087 284 F HN -0.125 nan 8.300 nan 0.000 0.511 285 E N 0.203 120.449 120.200 0.076 0.000 2.110 285 E HA 0.051 4.401 4.350 0.000 0.000 0.193 285 E C 1.896 178.511 176.600 0.024 0.000 0.988 285 E CA 1.450 57.846 56.400 -0.006 0.000 0.804 285 E CB -0.640 28.997 29.700 -0.105 0.000 0.745 285 E HN 0.633 nan 8.360 nan 0.000 0.458 286 G N -0.464 108.297 108.800 -0.065 0.000 2.284 286 G HA2 -0.240 3.720 3.960 0.000 0.000 0.230 286 G HA3 -0.240 3.720 3.960 0.000 0.000 0.230 286 G C 0.649 175.437 174.900 -0.187 0.000 1.021 286 G CA 0.025 45.082 45.100 -0.072 0.000 0.619 286 G HN 0.650 nan 8.290 nan 0.000 0.510 287 G N -0.646 107.886 108.800 -0.448 0.000 2.532 287 G HA2 0.634 4.595 3.960 0.000 0.000 0.291 287 G HA3 0.634 4.595 3.960 0.000 0.000 0.291 287 G C -0.578 174.110 174.900 -0.354 0.000 1.349 287 G CA -0.798 44.055 45.100 -0.411 0.000 1.038 287 G HN 0.290 nan 8.290 nan 0.000 0.518 288 F N -0.452 119.381 119.950 -0.196 0.000 2.470 288 F HA 0.413 4.940 4.527 0.000 0.000 0.329 288 F C 0.757 176.515 175.800 -0.070 0.000 1.072 288 F CA -0.626 57.285 58.000 -0.149 0.000 0.989 288 F CB 2.110 41.028 39.000 -0.137 0.000 1.193 288 F HN 0.510 nan 8.300 nan 0.000 0.481 289 Q N 0.554 120.362 119.800 0.014 0.000 2.204 289 Q HA 0.572 4.912 4.340 0.000 0.000 0.254 289 Q C 0.453 176.118 176.000 -0.559 0.000 0.981 289 Q CA -0.572 55.162 55.803 -0.114 0.000 0.897 289 Q CB 1.723 30.379 28.738 -0.137 0.000 1.273 289 Q HN 0.817 nan 8.270 nan 0.000 0.464 290 G N 1.000 109.233 108.800 -0.945 0.000 2.453 290 G HA2 0.005 3.965 3.960 0.000 0.000 0.215 290 G HA3 0.005 3.965 3.960 0.000 0.000 0.215 290 G C 0.256 174.581 174.900 -0.958 0.000 1.147 290 G CA 0.247 44.382 45.100 -1.608 0.000 0.802 290 G HN 0.715 nan 8.290 nan 0.000 0.535 291 R N -2.220 117.994 120.500 -0.476 0.000 2.716 291 R HA 0.448 4.788 4.340 0.000 0.000 0.271 291 R C -1.209 175.030 176.300 -0.102 0.000 1.028 291 R CA -0.904 55.105 56.100 -0.151 0.000 0.883 291 R CB 0.150 30.455 30.300 0.008 0.000 1.250 291 R HN -0.027 nan 8.270 nan 0.000 0.465 292 C N 2.092 121.383 119.300 -0.015 0.000 2.611 292 C HA 0.090 4.550 4.460 0.000 0.000 0.416 292 C C 0.720 175.711 174.990 0.001 0.000 1.366 292 C CA 1.009 60.009 59.018 -0.031 0.000 1.761 292 C CB -1.179 26.581 27.740 0.034 0.000 2.619 292 C HN 0.987 nan 8.230 nan 0.000 0.606 293 N N 2.473 121.164 118.700 -0.015 0.000 2.741 293 N HA -0.136 4.604 4.740 0.000 0.000 0.250 293 N C -0.375 175.145 175.510 0.016 0.000 1.115 293 N CA 1.332 54.387 53.050 0.008 0.000 0.724 293 N CB -0.638 37.870 38.487 0.034 0.000 1.090 293 N HN 0.800 nan 8.380 nan 0.000 0.558 294 K N -0.444 119.957 120.400 0.002 0.000 2.246 294 K HA 0.587 4.908 4.320 0.000 0.000 0.239 294 K C 0.329 176.940 176.600 0.018 0.000 1.089 294 K CA -0.786 55.516 56.287 0.025 0.000 0.892 294 K CB 1.079 33.606 32.500 0.045 0.000 1.334 294 K HN -0.075 nan 8.250 nan 0.000 0.507 295 L N 0.999 122.255 121.223 0.055 0.000 2.360 295 L HA 0.358 4.698 4.340 0.000 0.000 0.271 295 L C 0.339 177.262 176.870 0.088 0.000 1.057 295 L CA -1.020 53.856 54.840 0.059 0.000 0.803 295 L CB 1.483 43.586 42.059 0.074 0.000 1.207 295 L HN 0.253 nan 8.230 nan 0.000 0.445 296 V N 1.674 121.613 119.914 0.041 0.000 2.901 296 V HA 0.068 4.189 4.120 0.000 0.000 0.307 296 V C -0.545 175.622 176.094 0.123 0.000 1.084 296 V CA 0.725 63.033 62.300 0.013 0.000 1.184 296 V CB 1.136 32.853 31.823 -0.178 0.000 0.941 296 V HN 0.902 nan 8.190 nan 0.000 0.493 297 D N 3.362 123.885 120.400 0.205 0.000 2.871 297 D HA 0.337 4.977 4.640 0.000 0.000 0.209 297 D C 0.717 177.138 176.300 0.201 0.000 1.292 297 D CA 0.158 54.277 54.000 0.197 0.000 0.869 297 D CB 1.557 42.451 40.800 0.156 0.000 1.663 297 D HN 0.574 nan 8.370 nan 0.000 0.557 298 G N 1.655 110.604 108.800 0.248 0.000 2.485 298 G HA2 -0.285 3.676 3.960 0.000 0.000 0.221 298 G HA3 -0.285 3.676 3.960 0.000 0.000 0.221 298 G C 1.675 176.656 174.900 0.134 0.000 1.115 298 G CA 1.395 46.648 45.100 0.256 0.000 0.751 298 G HN 0.777 nan 8.290 nan 0.000 0.567 299 C N -1.347 118.001 119.300 0.081 0.000 2.432 299 C HA 0.110 4.570 4.460 0.000 0.000 0.280 299 C C 2.241 177.143 174.990 -0.146 0.000 1.353 299 C CA -0.054 58.892 59.018 -0.119 0.000 1.766 299 C CB -1.525 26.063 27.740 -0.254 0.000 1.924 299 C HN 0.392 nan 8.230 nan 0.000 0.509 300 Y N 2.643 123.029 120.300 0.144 0.000 2.632 300 Y HA 0.047 4.597 4.550 0.000 0.000 0.301 300 Y C 2.617 178.418 175.900 -0.166 0.000 1.172 300 Y CA 0.681 58.811 58.100 0.050 0.000 1.328 300 Y CB -1.082 37.426 38.460 0.081 0.000 1.016 300 Y HN 0.350 nan 8.280 nan 0.000 0.529 301 S N -0.200 115.529 115.700 0.049 0.000 2.400 301 S HA -0.203 4.268 4.470 0.000 0.000 0.232 301 S C 1.723 176.213 174.600 -0.184 0.000 1.025 301 S CA 1.457 59.635 58.200 -0.037 0.000 0.993 301 S CB -0.448 62.807 63.200 0.092 0.000 0.808 301 S HN 0.560 nan 8.310 nan 0.000 0.478 302 F N 0.212 119.958 119.950 -0.341 0.000 2.243 302 F HA 0.212 4.740 4.527 0.000 0.000 0.287 302 F C 1.634 177.117 175.800 -0.528 0.000 1.067 302 F CA 0.129 57.844 58.000 -0.475 0.000 1.304 302 F CB -0.498 38.163 39.000 -0.567 0.000 1.087 302 F HN 0.143 nan 8.300 nan 0.000 0.513 303 W N 0.881 121.953 121.300 -0.380 0.000 2.381 303 W HA -0.154 4.506 4.660 0.000 0.000 0.301 303 W C 2.427 178.712 176.519 -0.391 0.000 1.205 303 W CA 0.831 57.909 57.345 -0.445 0.000 1.285 303 W CB -0.449 28.977 29.460 -0.056 0.000 1.133 303 W HN 0.018 nan 8.180 nan 0.000 0.521 304 Q N 0.142 119.800 119.800 -0.236 0.000 1.984 304 Q HA -0.019 4.321 4.340 0.000 0.000 0.196 304 Q C 2.442 177.940 176.000 -0.838 0.000 0.975 304 Q CA 1.612 57.098 55.803 -0.528 0.000 0.827 304 Q CB -1.367 26.905 28.738 -0.776 0.000 0.894 304 Q HN 0.284 nan 8.270 nan 0.000 0.438 305 A N 0.927 122.970 122.820 -1.295 0.000 2.067 305 A HA -0.029 4.292 4.320 0.000 0.000 0.219 305 A C 2.162 179.334 177.584 -0.686 0.000 1.158 305 A CA 1.471 52.771 52.037 -1.229 0.000 0.661 305 A CB -0.831 17.233 19.000 -1.561 0.000 0.801 305 A HN 0.443 nan 8.150 nan 0.000 0.452 306 G N -0.418 107.977 108.800 -0.675 0.000 2.509 306 G HA2 -0.037 3.923 3.960 0.000 0.000 0.218 306 G HA3 -0.037 3.923 3.960 0.000 0.000 0.218 306 G C 1.347 176.080 174.900 -0.280 0.000 1.124 306 G CA 0.718 45.472 45.100 -0.577 0.000 0.776 306 G HN 0.465 nan 8.290 nan 0.000 0.547 307 L N -0.417 120.681 121.223 -0.208 0.000 2.201 307 L HA 0.042 4.382 4.340 0.000 0.000 0.212 307 L C 2.681 179.508 176.870 -0.072 0.000 1.105 307 L CA 0.232 55.024 54.840 -0.079 0.000 0.775 307 L CB -0.215 41.834 42.059 -0.018 0.000 0.913 307 L HN 0.187 nan 8.230 nan 0.000 0.440 308 L N -0.364 120.795 121.223 -0.107 0.000 2.005 308 L HA -0.123 4.217 4.340 0.000 0.000 0.207 308 L C -0.230 176.592 176.870 -0.080 0.000 1.072 308 L CA 1.555 56.415 54.840 0.034 0.000 0.744 308 L CB -1.644 40.575 42.059 0.267 0.000 0.895 308 L HN 0.150 nan 8.230 nan 0.000 0.433 309 P HA -0.185 nan 4.420 nan 0.000 0.217 309 P C 1.888 179.113 177.300 -0.125 0.000 1.148 309 P CA 1.433 64.133 63.100 -0.667 0.000 0.828 309 P CB 0.022 31.150 31.700 -0.953 0.000 0.783 310 L N -1.888 119.281 121.223 -0.091 0.000 2.093 310 L HA -0.125 4.215 4.340 0.000 0.000 0.208 310 L C 2.416 179.317 176.870 0.051 0.000 1.085 310 L CA 1.162 55.992 54.840 -0.017 0.000 0.755 310 L CB -0.722 41.305 42.059 -0.054 0.000 0.904 310 L HN -0.016 nan 8.230 nan 0.000 0.435 311 L N -1.449 119.821 121.223 0.079 0.000 2.095 311 L HA -0.195 4.145 4.340 0.000 0.000 0.204 311 L C 2.531 179.512 176.870 0.184 0.000 1.080 311 L CA 0.926 55.834 54.840 0.115 0.000 0.759 311 L CB -0.521 41.609 42.059 0.120 0.000 0.914 311 L HN 0.232 nan 8.230 nan 0.000 0.439 312 H N -0.001 119.181 119.070 0.186 0.000 2.289 312 H HA -0.231 4.325 4.556 0.000 0.000 0.296 312 H C 2.500 177.962 175.328 0.223 0.000 1.091 312 H CA 2.048 58.262 56.048 0.277 0.000 1.274 312 H CB 0.129 30.173 29.762 0.469 0.000 1.364 312 H HN 0.034 nan 8.280 nan 0.000 0.490 313 R N -0.328 120.356 120.500 0.307 0.000 2.096 313 R HA -0.128 4.212 4.340 0.000 0.000 0.235 313 R C 2.287 178.693 176.300 0.176 0.000 1.127 313 R CA 1.044 57.266 56.100 0.203 0.000 0.968 313 R CB -0.196 30.176 30.300 0.120 0.000 0.861 313 R HN 0.413 nan 8.270 nan 0.000 0.440 314 A N 0.489 123.391 122.820 0.136 0.000 1.897 314 A HA -0.050 4.270 4.320 0.000 0.000 0.215 314 A C 2.078 179.719 177.584 0.095 0.000 1.181 314 A CA 0.779 52.875 52.037 0.098 0.000 0.620 314 A CB -0.295 18.745 19.000 0.066 0.000 0.821 314 A HN 0.266 nan 8.150 nan 0.000 0.443 315 L N -1.491 119.789 121.223 0.094 0.000 2.156 315 L HA -0.124 4.216 4.340 0.000 0.000 0.208 315 L C 2.660 179.566 176.870 0.059 0.000 1.095 315 L CA 1.167 56.040 54.840 0.054 0.000 0.770 315 L CB -0.669 41.402 42.059 0.020 0.000 0.914 315 L HN 0.549 nan 8.230 nan 0.000 0.439 316 H N 0.774 119.859 119.070 0.025 0.000 2.293 316 H HA -0.139 4.417 4.556 0.000 0.000 0.300 316 H C 2.139 177.497 175.328 0.049 0.000 1.082 316 H CA 1.669 57.745 56.048 0.047 0.000 1.308 316 H CB 0.316 30.142 29.762 0.107 0.000 1.375 316 H HN 0.299 nan 8.280 nan 0.000 0.495 317 A N 0.607 123.548 122.820 0.202 0.000 2.084 317 A HA -0.185 4.135 4.320 0.000 0.000 0.221 317 A C 2.203 179.815 177.584 0.047 0.000 1.161 317 A CA 1.609 53.720 52.037 0.124 0.000 0.653 317 A CB -0.424 18.645 19.000 0.115 0.000 0.802 317 A HN 0.578 nan 8.150 nan 0.000 0.457 318 Q N -2.115 117.700 119.800 0.025 0.000 2.360 318 Q HA 0.291 4.631 4.340 0.000 0.000 0.202 318 Q C 0.999 176.984 176.000 -0.025 0.000 0.915 318 Q CA 0.359 56.165 55.803 0.005 0.000 0.943 318 Q CB 0.257 29.002 28.738 0.012 0.000 1.064 318 Q HN 0.869 nan 8.270 nan 0.000 0.511 319 G N 1.309 110.067 108.800 -0.069 0.000 2.141 319 G HA2 -0.223 3.738 3.960 0.000 0.000 0.231 319 G HA3 -0.223 3.738 3.960 0.000 0.000 0.231 319 G C -0.234 174.599 174.900 -0.111 0.000 0.984 319 G CA -0.014 45.023 45.100 -0.104 0.000 0.660 319 G HN 0.372 nan 8.290 nan 0.000 0.525 320 D N 1.278 121.619 120.400 -0.099 0.000 2.502 320 D HA 0.179 4.819 4.640 0.000 0.000 0.249 320 D C 0.274 176.527 176.300 -0.078 0.000 1.188 320 D CA -0.412 53.547 54.000 -0.069 0.000 0.890 320 D CB 1.202 41.973 40.800 -0.049 0.000 1.140 320 D HN 0.275 nan 8.370 nan 0.000 0.505 321 P HA 0.018 nan 4.420 nan 0.000 0.231 321 P C 0.532 177.827 177.300 -0.010 0.000 1.168 321 P CA 0.269 63.350 63.100 -0.031 0.000 0.779 321 P CB 0.402 32.090 31.700 -0.020 0.000 0.844 322 A N -0.301 122.515 122.820 -0.008 0.000 2.308 322 A HA 0.223 4.543 4.320 0.000 0.000 0.217 322 A C 1.076 178.669 177.584 0.015 0.000 1.216 322 A CA -0.291 51.749 52.037 0.005 0.000 0.864 322 A CB -0.737 18.267 19.000 0.007 0.000 0.902 322 A HN 0.116 nan 8.150 nan 0.000 0.499 323 L N 1.217 122.444 121.223 0.007 0.000 2.499 323 L HA 0.074 4.415 4.340 0.000 0.000 0.273 323 L C 1.188 178.126 176.870 0.114 0.000 1.195 323 L CA -0.228 54.617 54.840 0.008 0.000 0.882 323 L CB 0.701 42.694 42.059 -0.110 0.000 1.133 323 L HN 0.330 nan 8.230 nan 0.000 0.483 324 S N 3.097 118.892 115.700 0.159 0.000 2.569 324 S HA 0.055 4.526 4.470 0.000 0.000 0.274 324 S C 0.690 175.317 174.600 0.045 0.000 1.353 324 S CA 0.044 58.281 58.200 0.062 0.000 1.023 324 S CB 0.470 63.666 63.200 -0.007 0.000 0.876 324 S HN 0.676 nan 8.310 nan 0.000 0.540 325 M N 2.574 122.076 119.600 -0.163 0.000 2.347 325 M HA 0.132 4.612 4.480 0.000 0.000 0.302 325 M C 0.967 176.912 176.300 -0.591 0.000 1.051 325 M CA -0.117 55.077 55.300 -0.176 0.000 0.988 325 M CB 0.401 32.985 32.600 -0.027 0.000 1.475 325 M HN 0.821 nan 8.290 nan 0.000 0.530 326 S N -2.325 112.739 115.700 -1.059 0.000 2.619 326 S HA 0.244 4.714 4.470 0.000 0.000 0.238 326 S C 0.215 173.617 174.600 -1.996 0.000 1.068 326 S CA -0.283 57.072 58.200 -1.409 0.000 0.926 326 S CB 0.255 62.687 63.200 -1.279 0.000 0.864 326 S HN 0.437 nan 8.310 nan 0.000 0.493 327 H N -0.780 117.445 119.070 -1.409 0.000 2.806 327 H HA 0.522 5.078 4.556 0.000 0.000 0.367 327 H C -1.284 173.747 175.328 -0.497 0.000 1.136 327 H CA -1.010 54.516 56.048 -0.869 0.000 1.178 327 H CB 0.799 30.298 29.762 -0.438 0.000 1.718 327 H HN 0.297 nan 8.280 nan 0.000 0.540 328 W N 2.336 123.687 121.300 0.085 0.000 2.112 328 W HA 0.128 4.788 4.660 0.000 0.000 0.349 328 W C 0.718 177.287 176.519 0.083 0.000 1.289 328 W CA -0.619 56.825 57.345 0.166 0.000 1.256 328 W CB 0.464 29.987 29.460 0.105 0.000 1.148 328 W HN 0.402 nan 8.180 nan 0.000 0.590 329 M N 3.376 123.289 119.600 0.522 0.000 3.376 329 M HA 0.156 4.636 4.480 0.000 0.000 0.218 329 M C -1.004 175.538 176.300 0.403 0.000 1.295 329 M CA 0.113 55.623 55.300 0.351 0.000 1.386 329 M CB -0.782 32.012 32.600 0.323 0.000 1.205 329 M HN 0.361 nan 8.290 nan 0.000 0.496 330 F N -3.757 116.346 119.950 0.256 0.000 2.675 330 F HA 0.469 4.996 4.527 0.000 0.000 0.324 330 F C -0.358 175.514 175.800 0.121 0.000 1.106 330 F CA -1.326 56.801 58.000 0.213 0.000 0.970 330 F CB 0.711 39.938 39.000 0.379 0.000 1.385 330 F HN -0.108 nan 8.300 nan 0.000 0.489 331 H N 2.421 121.608 119.070 0.195 0.000 3.109 331 H HA 0.195 4.751 4.556 0.000 0.000 0.266 331 H C 0.617 175.962 175.328 0.028 0.000 1.334 331 H CA 0.723 56.736 56.048 -0.059 0.000 1.456 331 H CB 0.951 30.593 29.762 -0.199 0.000 1.587 331 H HN 0.845 nan 8.280 nan 0.000 0.500 332 Q N 2.609 122.304 119.800 -0.175 0.000 2.050 332 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 332 Q C 2.219 178.303 176.000 0.139 0.000 0.980 332 Q CA 1.806 57.574 55.803 -0.059 0.000 0.840 332 Q CB 0.144 28.781 28.738 -0.168 0.000 0.898 332 Q HN 0.729 nan 8.270 nan 0.000 0.424 333 Q N 0.233 120.085 119.800 0.087 0.000 2.030 333 Q HA -0.232 4.109 4.340 0.000 0.000 0.204 333 Q C 1.982 178.025 176.000 0.071 0.000 0.986 333 Q CA 1.693 57.553 55.803 0.095 0.000 0.843 333 Q CB -0.262 28.524 28.738 0.079 0.000 0.904 333 Q HN 0.373 nan 8.270 nan 0.000 0.420 334 A N 0.759 123.588 122.820 0.016 0.000 1.972 334 A HA -0.159 4.161 4.320 0.000 0.000 0.219 334 A C 2.011 179.615 177.584 0.034 0.000 1.169 334 A CA 1.365 53.270 52.037 -0.219 0.000 0.635 334 A CB -0.691 17.924 19.000 -0.641 0.000 0.810 334 A HN 0.525 nan 8.150 nan 0.000 0.446 335 L N -0.082 121.252 121.223 0.185 0.000 2.056 335 L HA -0.175 4.165 4.340 0.000 0.000 0.207 335 L C 2.462 179.476 176.870 0.241 0.000 1.078 335 L CA 2.284 57.288 54.840 0.274 0.000 0.749 335 L CB -0.711 41.621 42.059 0.456 0.000 0.901 335 L HN 0.516 nan 8.230 nan 0.000 0.433 336 Q N -0.487 119.425 119.800 0.188 0.000 2.084 336 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 336 Q C 2.060 178.101 176.000 0.067 0.000 0.978 336 Q CA 1.908 57.782 55.803 0.118 0.000 0.844 336 Q CB -0.336 28.452 28.738 0.084 0.000 0.898 336 Q HN 0.638 nan 8.270 nan 0.000 0.426 337 E N 0.181 120.407 120.200 0.042 0.000 2.097 337 E HA -0.241 4.109 4.350 0.000 0.000 0.196 337 E C 1.767 178.392 176.600 0.042 0.000 1.000 337 E CA 1.300 57.690 56.400 -0.015 0.000 0.804 337 E CB -0.212 29.435 29.700 -0.089 0.000 0.740 337 E HN 0.363 nan 8.360 nan 0.000 0.454 338 Y N 1.149 121.466 120.300 0.028 0.000 2.163 338 Y HA -0.193 4.357 4.550 0.000 0.000 0.288 338 Y C 1.957 177.875 175.900 0.030 0.000 1.136 338 Y CA 1.384 59.520 58.100 0.060 0.000 1.147 338 Y CB -0.169 38.327 38.460 0.061 0.000 0.987 338 Y HN -0.068 nan 8.280 nan 0.000 0.509 339 I N -0.356 120.195 120.570 -0.033 0.000 2.113 339 I HA -0.344 3.826 4.170 0.000 0.000 0.238 339 I C 2.347 178.378 176.117 -0.143 0.000 1.070 339 I CA 1.527 62.763 61.300 -0.107 0.000 1.332 339 I CB -0.525 37.494 38.000 0.031 0.000 1.044 339 I HN 0.223 nan 8.210 nan 0.000 0.402 340 L N -0.381 120.800 121.223 -0.070 0.000 2.012 340 L HA -0.264 4.077 4.340 0.000 0.000 0.210 340 L C 2.592 179.415 176.870 -0.079 0.000 1.073 340 L CA 1.665 56.478 54.840 -0.045 0.000 0.748 340 L CB -0.482 41.564 42.059 -0.021 0.000 0.891 340 L HN 0.291 nan 8.230 nan 0.000 0.431 341 M N -1.779 117.721 119.600 -0.166 0.000 2.334 341 M HA -0.105 4.375 4.480 0.000 0.000 0.266 341 M C 1.958 178.157 176.300 -0.168 0.000 1.082 341 M CA 1.044 56.203 55.300 -0.235 0.000 1.141 341 M CB -0.047 32.338 32.600 -0.359 0.000 1.380 341 M HN 0.400 nan 8.290 nan 0.000 0.440 342 C N -1.926 117.188 119.300 -0.309 0.000 2.935 342 C HA 0.151 4.611 4.460 0.000 0.000 0.308 342 C C 2.006 176.790 174.990 -0.343 0.000 1.263 342 C CA -0.506 58.289 59.018 -0.372 0.000 1.738 342 C CB -0.426 26.950 27.740 -0.607 0.000 2.237 342 C HN 0.573 nan 8.230 nan 0.000 0.600 343 C N 0.830 119.920 119.300 -0.349 0.000 3.038 343 C HA 0.180 4.640 4.460 0.000 0.000 0.279 343 C C 0.689 175.592 174.990 -0.144 0.000 1.276 343 C CA -0.232 58.635 59.018 -0.251 0.000 1.697 343 C CB -1.553 26.035 27.740 -0.254 0.000 2.032 343 C HN 0.605 nan 8.230 nan 0.000 0.636 344 Q N 0.606 120.355 119.800 -0.085 0.000 2.256 344 Q HA 0.321 4.662 4.340 0.000 0.000 0.254 344 Q C -0.330 175.664 176.000 -0.010 0.000 0.916 344 Q CA 0.027 55.837 55.803 0.013 0.000 0.932 344 Q CB 1.628 30.426 28.738 0.100 0.000 1.207 344 Q HN 0.502 nan 8.270 nan 0.000 0.426 345 C N 5.009 124.305 119.300 -0.005 0.000 2.369 345 C HA 0.360 4.820 4.460 0.000 0.000 0.358 345 C C -1.008 173.955 174.990 -0.045 0.000 1.274 345 C CA -1.979 57.004 59.018 -0.059 0.000 1.935 345 C CB 0.193 27.852 27.740 -0.136 0.000 2.431 345 C HN 0.741 nan 8.230 nan 0.000 0.545 346 P HA -0.050 nan 4.420 nan 0.000 0.218 346 P C 1.164 178.412 177.300 -0.086 0.000 1.149 346 P CA 1.942 65.001 63.100 -0.069 0.000 0.817 346 P CB -0.028 31.634 31.700 -0.063 0.000 0.785 347 A N -0.451 122.317 122.820 -0.085 0.000 2.239 347 A HA 0.402 4.722 4.320 0.000 0.000 0.209 347 A C 1.126 178.664 177.584 -0.077 0.000 1.171 347 A CA 0.935 52.923 52.037 -0.081 0.000 0.768 347 A CB -1.157 17.801 19.000 -0.070 0.000 0.790 347 A HN 0.432 nan 8.150 nan 0.000 0.478 348 G N -3.216 105.526 108.800 -0.096 0.000 2.515 348 G HA2 0.514 4.475 3.960 0.000 0.000 0.686 348 G HA3 0.514 4.475 3.960 0.000 0.000 0.686 348 G C 0.507 175.291 174.900 -0.194 0.000 1.274 348 G CA -0.184 44.907 45.100 -0.016 0.000 0.874 348 G HN 2.400 nan 8.290 nan 0.000 0.631 349 G N -1.567 107.278 108.800 0.075 0.000 2.829 349 G HA2 0.311 4.271 3.960 0.000 0.000 0.628 349 G HA3 0.311 4.271 3.960 0.000 0.000 0.628 349 G C -0.548 174.222 174.900 -0.217 0.000 1.412 349 G CA 0.312 45.213 45.100 -0.332 0.000 0.864 349 G HN 1.758 nan 8.290 nan 0.000 0.544 350 L N -0.724 120.368 121.223 -0.219 0.000 2.327 350 L HA 0.849 5.190 4.340 0.000 0.000 0.258 350 L C 0.385 177.178 176.870 -0.127 0.000 1.024 350 L CA -0.904 53.831 54.840 -0.176 0.000 0.825 350 L CB 2.027 43.960 42.059 -0.210 0.000 1.386 350 L HN 0.687 nan 8.230 nan 0.000 0.417 351 L N -0.287 120.846 121.223 -0.151 0.000 2.303 351 L HA 0.518 4.858 4.340 0.000 0.000 0.266 351 L C 0.625 177.294 176.870 -0.334 0.000 1.011 351 L CA -0.674 54.028 54.840 -0.230 0.000 0.818 351 L CB 1.350 43.292 42.059 -0.194 0.000 1.326 351 L HN 0.652 nan 8.230 nan 0.000 0.435 352 D N 0.972 120.984 120.400 -0.646 0.000 2.077 352 D HA -0.105 4.535 4.640 0.000 0.000 0.193 352 D C 0.211 176.454 176.300 -0.094 0.000 0.989 352 D CA 1.683 55.385 54.000 -0.497 0.000 0.831 352 D CB 0.395 40.856 40.800 -0.566 0.000 0.979 352 D HN 0.596 nan 8.370 nan 0.000 0.449 353 K N -1.682 118.664 120.400 -0.089 0.000 2.533 353 K HA 0.509 4.829 4.320 0.000 0.000 0.284 353 K C -3.068 173.494 176.600 -0.064 0.000 1.025 353 K CA -1.760 54.526 56.287 -0.001 0.000 0.900 353 K CB 1.550 34.117 32.500 0.111 0.000 1.519 353 K HN -0.241 nan 8.250 nan 0.000 0.432 354 P HA 0.093 nan 4.420 nan 0.000 0.268 354 P C 0.389 177.662 177.300 -0.046 0.000 1.204 354 P CA 1.276 64.336 63.100 -0.068 0.000 0.768 354 P CB 0.660 32.320 31.700 -0.066 0.000 0.842 355 G N 0.882 109.652 108.800 -0.050 0.000 2.213 355 G HA2 -0.197 3.763 3.960 0.000 0.000 0.226 355 G HA3 -0.197 3.763 3.960 0.000 0.000 0.226 355 G C 0.214 175.085 174.900 -0.049 0.000 0.992 355 G CA -0.122 44.955 45.100 -0.040 0.000 0.632 355 G HN 0.574 nan 8.290 nan 0.000 0.511 356 K N 1.073 121.432 120.400 -0.069 0.000 2.139 356 K HA 0.728 5.048 4.320 0.000 0.000 0.243 356 K C 0.524 177.067 176.600 -0.095 0.000 0.983 356 K CA 0.207 56.445 56.287 -0.083 0.000 0.890 356 K CB 1.350 33.780 32.500 -0.117 0.000 1.090 356 K HN 0.419 nan 8.250 nan 0.000 0.445 357 S N 0.955 116.602 115.700 -0.089 0.000 2.525 357 S HA 0.431 4.901 4.470 0.000 0.000 0.290 357 S C -0.253 174.282 174.600 -0.108 0.000 1.152 357 S CA -1.012 57.134 58.200 -0.091 0.000 1.072 357 S CB 0.930 64.089 63.200 -0.069 0.000 1.027 357 S HN 0.648 nan 8.310 nan 0.000 0.500 358 R N 0.902 121.318 120.500 -0.141 0.000 2.817 358 R HA 0.358 4.698 4.340 0.000 0.000 0.264 358 R C -0.798 175.445 176.300 -0.094 0.000 1.009 358 R CA 0.083 56.078 56.100 -0.175 0.000 1.133 358 R CB -0.517 29.565 30.300 -0.363 0.000 1.013 358 R HN 0.858 nan 8.270 nan 0.000 0.453 359 D N -0.317 120.058 120.400 -0.042 0.000 2.671 359 D HA 0.135 4.775 4.640 0.000 0.000 0.273 359 D C -0.453 175.843 176.300 -0.007 0.000 1.264 359 D CA -0.814 53.178 54.000 -0.012 0.000 0.788 359 D CB 0.026 40.886 40.800 0.100 0.000 1.324 359 D HN 0.337 nan 8.370 nan 0.000 0.424 360 F N -0.809 119.312 119.950 0.285 0.000 2.367 360 F HA 0.063 4.590 4.527 0.000 0.000 0.298 360 F C 1.963 177.701 175.800 -0.105 0.000 1.094 360 F CA 0.319 58.431 58.000 0.186 0.000 1.409 360 F CB -0.561 38.601 39.000 0.270 0.000 1.064 360 F HN 0.515 nan 8.300 nan 0.000 0.528 361 Y N 0.269 120.304 120.300 -0.442 0.000 2.133 361 Y HA -0.238 4.312 4.550 0.000 0.000 0.287 361 Y C 2.437 178.005 175.900 -0.554 0.000 1.134 361 Y CA 2.044 59.446 58.100 -1.164 0.000 1.133 361 Y CB -0.815 36.831 38.460 -1.358 0.000 0.987 361 Y HN 0.065 nan 8.280 nan 0.000 0.502 362 H N -0.863 118.116 119.070 -0.150 0.000 2.428 362 H HA -0.083 4.473 4.556 0.000 0.000 0.296 362 H C 2.135 177.331 175.328 -0.220 0.000 1.062 362 H CA 1.817 57.758 56.048 -0.178 0.000 1.350 362 H CB -0.129 29.614 29.762 -0.032 0.000 1.403 362 H HN 0.325 nan 8.280 nan 0.000 0.533 363 T N -0.398 114.124 114.554 -0.053 0.000 2.684 363 T HA -0.268 4.082 4.350 0.000 0.000 0.267 363 T C 2.342 176.913 174.700 -0.215 0.000 1.036 363 T CA 1.329 63.374 62.100 -0.091 0.000 1.148 363 T CB -0.724 68.196 68.868 0.087 0.000 0.863 363 T HN 0.546 nan 8.240 nan 0.000 0.436 364 C N 0.629 119.732 119.300 -0.328 0.000 2.413 364 C HA -0.126 4.334 4.460 0.000 0.000 0.278 364 C C 2.398 176.988 174.990 -0.667 0.000 1.224 364 C CA 0.626 59.324 59.018 -0.535 0.000 1.732 364 C CB -1.430 25.866 27.740 -0.740 0.000 2.050 364 C HN 0.627 nan 8.230 nan 0.000 0.463 365 Y N 0.284 120.270 120.300 -0.523 0.000 2.337 365 Y HA -0.008 4.542 4.550 0.000 0.000 0.293 365 Y C 2.836 178.549 175.900 -0.311 0.000 1.123 365 Y CA 1.408 59.172 58.100 -0.560 0.000 1.201 365 Y CB -1.052 36.888 38.460 -0.866 0.000 1.011 365 Y HN 0.408 nan 8.280 nan 0.000 0.545 366 C N -0.037 119.188 119.300 -0.124 0.000 2.413 366 C HA -0.182 4.278 4.460 0.000 0.000 0.276 366 C C 2.754 177.694 174.990 -0.084 0.000 1.236 366 C CA 0.997 59.978 59.018 -0.062 0.000 1.735 366 C CB -1.332 26.365 27.740 -0.071 0.000 2.031 366 C HN 0.514 nan 8.230 nan 0.000 0.474 367 L N 0.545 121.673 121.223 -0.158 0.000 2.056 367 L HA -0.124 4.216 4.340 0.000 0.000 0.207 367 L C 2.664 179.457 176.870 -0.129 0.000 1.078 367 L CA 1.471 56.218 54.840 -0.155 0.000 0.749 367 L CB -0.718 41.211 42.059 -0.218 0.000 0.901 367 L HN 0.311 nan 8.230 nan 0.000 0.433 368 S N 0.191 115.783 115.700 -0.179 0.000 2.370 368 S HA -0.149 4.321 4.470 0.000 0.000 0.226 368 S C 2.050 176.713 174.600 0.106 0.000 1.033 368 S CA 1.238 59.392 58.200 -0.077 0.000 1.011 368 S CB -0.724 62.283 63.200 -0.322 0.000 0.852 368 S HN 0.613 nan 8.310 nan 0.000 0.457 369 G N 1.945 110.796 108.800 0.085 0.000 2.446 369 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 369 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 369 G C 1.371 176.331 174.900 0.101 0.000 1.168 369 G CA 0.971 46.127 45.100 0.094 0.000 0.771 369 G HN 0.400 nan 8.290 nan 0.000 0.551 370 L N 1.153 122.412 121.223 0.059 0.000 2.012 370 L HA -0.034 4.306 4.340 0.000 0.000 0.210 370 L C 2.960 179.844 176.870 0.024 0.000 1.073 370 L CA 2.500 57.372 54.840 0.053 0.000 0.748 370 L CB -0.937 41.126 42.059 0.006 0.000 0.891 370 L HN 0.265 nan 8.230 nan 0.000 0.431 371 S N -0.880 114.819 115.700 -0.001 0.000 2.370 371 S HA -0.154 4.317 4.470 0.000 0.000 0.226 371 S C 2.046 176.661 174.600 0.026 0.000 1.033 371 S CA 1.369 59.535 58.200 -0.056 0.000 1.011 371 S CB -0.295 62.937 63.200 0.054 0.000 0.852 371 S HN 0.420 nan 8.310 nan 0.000 0.457 372 I N 1.801 122.469 120.570 0.164 0.000 2.226 372 I HA -0.103 4.067 4.170 0.000 0.000 0.245 372 I C 2.777 179.151 176.117 0.428 0.000 1.100 372 I CA 1.429 62.883 61.300 0.257 0.000 1.374 372 I CB -1.654 36.432 38.000 0.143 0.000 1.057 372 I HN 0.399 nan 8.210 nan 0.000 0.413 373 A N -0.042 123.013 122.820 0.391 0.000 2.119 373 A HA -0.157 4.163 4.320 0.000 0.000 0.217 373 A C 2.185 179.910 177.584 0.236 0.000 1.153 373 A CA 0.950 53.266 52.037 0.464 0.000 0.692 373 A CB -0.349 18.930 19.000 0.466 0.000 0.799 373 A HN 0.516 nan 8.150 nan 0.000 0.458 374 Q N -1.022 118.820 119.800 0.070 0.000 2.204 374 Q HA 0.021 4.361 4.340 0.000 0.000 0.198 374 Q C -0.187 175.834 176.000 0.035 0.000 0.946 374 Q CA 0.653 56.407 55.803 -0.082 0.000 0.859 374 Q CB 0.101 28.613 28.738 -0.375 0.000 0.946 374 Q HN 0.865 nan 8.270 nan 0.000 0.474 375 H N -0.459 118.754 119.070 0.239 0.000 2.673 375 H HA 0.220 4.776 4.556 0.000 0.000 0.293 375 H C -1.432 174.070 175.328 0.290 0.000 1.065 375 H CA -0.836 55.328 56.048 0.193 0.000 1.236 375 H CB 0.569 30.436 29.762 0.174 0.000 1.389 375 H HN 0.048 nan 8.280 nan 0.000 0.481 376 F N 2.747 122.648 119.950 -0.082 0.000 2.394 376 F HA 0.572 5.099 4.527 0.000 0.000 0.340 376 F C 0.327 175.915 175.800 -0.354 0.000 1.105 376 F CA -0.078 57.515 58.000 -0.679 0.000 1.124 376 F CB 1.126 39.519 39.000 -1.011 0.000 1.145 376 F HN 0.536 nan 8.300 nan 0.000 0.505 377 G N 2.605 110.634 108.800 -1.285 0.000 2.766 377 G HA2 0.481 4.441 3.960 0.000 0.000 0.297 377 G HA3 0.481 4.441 3.960 0.000 0.000 0.297 377 G C -2.028 172.263 174.900 -1.015 0.000 1.431 377 G CA -0.731 43.882 45.100 -0.811 0.000 1.042 377 G HN 0.753 nan 8.290 nan 0.000 0.542 378 S N 0.351 115.677 115.700 -0.625 0.000 2.649 378 S HA 0.622 5.092 4.470 0.000 0.000 0.274 378 S C 1.034 175.528 174.600 -0.177 0.000 1.176 378 S CA 0.929 58.910 58.200 -0.365 0.000 0.988 378 S CB 0.786 63.861 63.200 -0.210 0.000 1.071 378 S HN 2.613 nan 8.310 nan 0.000 0.478 379 G N 4.208 112.897 108.800 -0.185 0.000 4.862 379 G HA2 -0.290 3.670 3.960 0.000 0.000 0.344 379 G HA3 -0.290 3.670 3.960 0.000 0.000 0.344 379 G C 0.776 175.652 174.900 -0.041 0.000 1.365 379 G CA 0.826 45.864 45.100 -0.103 0.000 1.066 379 G HN 1.946 nan 8.290 nan 0.000 0.808 380 A N -1.250 121.562 122.820 -0.013 0.000 2.671 380 A HA 0.695 5.016 4.320 0.000 0.000 0.265 380 A C 0.816 178.403 177.584 0.006 0.000 1.148 380 A CA 0.660 52.696 52.037 -0.003 0.000 0.977 380 A CB 0.207 19.215 19.000 0.014 0.000 1.242 380 A HN 0.400 nan 8.150 nan 0.000 0.591 381 M N 0.247 119.859 119.600 0.019 0.000 2.228 381 M HA 0.561 5.041 4.480 0.000 0.000 0.326 381 M C -0.555 175.766 176.300 0.035 0.000 1.122 381 M CA -0.196 55.142 55.300 0.064 0.000 1.161 381 M CB 0.307 33.017 32.600 0.183 0.000 1.437 381 M HN 0.209 nan 8.290 nan 0.000 0.465 382 L N 1.272 122.543 121.223 0.081 0.000 2.565 382 L HA 0.374 4.715 4.340 0.000 0.000 0.261 382 L C -1.438 175.520 176.870 0.147 0.000 0.932 382 L CA -0.466 54.413 54.840 0.065 0.000 0.878 382 L CB 2.330 44.394 42.059 0.008 0.000 1.333 382 L HN 0.786 nan 8.230 nan 0.000 0.409 383 H N 1.456 120.546 119.070 0.033 0.000 3.128 383 H HA 0.448 5.004 4.556 0.000 0.000 0.336 383 H C -1.820 173.496 175.328 -0.021 0.000 1.026 383 H CA -0.462 55.554 56.048 -0.053 0.000 1.376 383 H CB 1.581 31.210 29.762 -0.223 0.000 1.882 383 H HN 0.423 nan 8.280 nan 0.000 0.479 384 D N 3.146 123.260 120.400 -0.477 0.000 2.228 384 D HA 0.493 5.133 4.640 0.000 0.000 0.247 384 D C -0.549 175.524 176.300 -0.378 0.000 0.995 384 D CA -0.441 53.420 54.000 -0.232 0.000 0.903 384 D CB 2.425 43.208 40.800 -0.029 0.000 1.205 384 D HN 0.241 nan 8.370 nan 0.000 0.459 385 V N 1.429 121.260 119.914 -0.139 0.000 2.462 385 V HA 0.244 4.364 4.120 0.000 0.000 0.288 385 V C -0.426 175.651 176.094 -0.029 0.000 1.020 385 V CA -0.787 61.463 62.300 -0.082 0.000 0.857 385 V CB 1.833 33.650 31.823 -0.009 0.000 1.013 385 V HN 0.284 nan 8.190 nan 0.000 0.431 386 V N 5.576 125.477 119.914 -0.022 0.000 2.257 386 V HA 0.363 4.483 4.120 0.000 0.000 0.269 386 V C 0.405 176.502 176.094 0.005 0.000 1.040 386 V CA -0.543 61.754 62.300 -0.004 0.000 0.813 386 V CB 1.123 32.950 31.823 0.006 0.000 1.065 386 V HN 0.762 nan 8.190 nan 0.000 0.457 387 M N 2.960 122.566 119.600 0.011 0.000 2.245 387 M HA 0.291 4.771 4.480 0.000 0.000 0.335 387 M C 1.187 177.494 176.300 0.012 0.000 1.155 387 M CA 1.452 56.760 55.300 0.012 0.000 1.055 387 M CB -0.712 31.896 32.600 0.012 0.000 1.670 387 M HN 0.953 nan 8.290 nan 0.000 0.447 388 G N 1.512 110.320 108.800 0.013 0.000 2.698 388 G HA2 -0.108 3.853 3.960 0.000 0.000 0.233 388 G HA3 -0.108 3.853 3.960 0.000 0.000 0.233 388 G C -0.224 174.687 174.900 0.018 0.000 1.352 388 G CA -0.350 44.761 45.100 0.017 0.000 0.879 388 G HN 1.423 nan 8.290 nan 0.000 0.567 389 V N -1.552 118.373 119.914 0.019 0.000 2.928 389 V HA 0.408 4.528 4.120 0.000 0.000 0.307 389 V C -0.265 175.839 176.094 0.017 0.000 1.105 389 V CA 0.260 62.570 62.300 0.017 0.000 1.223 389 V CB 0.853 32.684 31.823 0.014 0.000 0.930 389 V HN 0.750 nan 8.190 nan 0.000 0.499 390 P HA 0.020 nan 4.420 nan 0.000 0.234 390 P C 0.865 178.177 177.300 0.019 0.000 1.167 390 P CA 0.795 63.905 63.100 0.017 0.000 0.763 390 P CB 0.155 31.864 31.700 0.015 0.000 0.835 391 E N -0.449 119.760 120.200 0.016 0.000 2.478 391 E HA -0.069 4.281 4.350 0.000 0.000 0.198 391 E C 1.512 178.124 176.600 0.021 0.000 1.046 391 E CA 0.283 56.692 56.400 0.015 0.000 0.870 391 E CB -0.886 28.818 29.700 0.007 0.000 0.818 391 E HN 0.193 nan 8.360 nan 0.000 0.527 392 N N 0.374 119.088 118.700 0.023 0.000 2.364 392 N HA -0.079 4.661 4.740 0.000 0.000 0.183 392 N C 0.023 175.549 175.510 0.027 0.000 1.022 392 N CA 0.496 53.562 53.050 0.027 0.000 0.883 392 N CB -0.283 38.218 38.487 0.023 0.000 0.965 392 N HN 0.092 nan 8.380 nan 0.000 0.438 393 V N 1.162 121.099 119.914 0.037 0.000 2.617 393 V HA 0.001 4.121 4.120 0.000 0.000 0.304 393 V C 0.952 177.089 176.094 0.072 0.000 1.040 393 V CA -0.094 62.244 62.300 0.064 0.000 1.149 393 V CB -0.195 31.708 31.823 0.133 0.000 0.914 393 V HN 0.003 nan 8.190 nan 0.000 0.487 394 L N 2.958 124.217 121.223 0.061 0.000 2.448 394 L HA 0.437 4.777 4.340 0.000 0.000 0.258 394 L C 0.614 177.617 176.870 0.221 0.000 1.104 394 L CA -0.867 54.021 54.840 0.080 0.000 0.800 394 L CB 0.778 42.845 42.059 0.014 0.000 1.241 394 L HN 0.615 nan 8.230 nan 0.000 0.472 395 Q N 1.358 121.252 119.800 0.156 0.000 2.417 395 Q HA 0.250 4.590 4.340 0.000 0.000 0.241 395 Q C -2.232 173.931 176.000 0.272 0.000 1.008 395 Q CA -1.603 54.307 55.803 0.177 0.000 0.901 395 Q CB 0.273 29.063 28.738 0.086 0.000 1.259 395 Q HN 0.262 nan 8.270 nan 0.000 0.489 396 P HA 0.065 nan 4.420 nan 0.000 0.275 396 P C -0.478 176.975 177.300 0.255 0.000 1.228 396 P CA -0.118 63.169 63.100 0.311 0.000 0.786 396 P CB 0.854 32.633 31.700 0.131 0.000 0.927 397 T N 0.965 115.694 114.554 0.292 0.000 2.888 397 T HA 0.193 4.543 4.350 0.000 0.000 0.284 397 T C -0.544 174.355 174.700 0.331 0.000 1.017 397 T CA -0.480 61.815 62.100 0.324 0.000 1.022 397 T CB 0.226 69.307 68.868 0.356 0.000 1.013 397 T HN 0.358 nan 8.240 nan 0.000 0.465 398 H N 5.647 124.884 119.070 0.279 0.000 2.767 398 H HA 0.233 4.789 4.556 0.000 0.000 0.316 398 H C -1.728 173.816 175.328 0.359 0.000 1.059 398 H CA -1.759 54.468 56.048 0.298 0.000 1.461 398 H CB 1.816 31.782 29.762 0.342 0.000 1.475 398 H HN 0.426 nan 8.280 nan 0.000 0.531 399 P HA -0.071 nan 4.420 nan 0.000 0.241 399 P C 1.237 178.898 177.300 0.602 0.000 1.191 399 P CA 0.284 63.644 63.100 0.433 0.000 0.771 399 P CB 0.683 32.454 31.700 0.118 0.000 0.929 400 V N -1.279 119.037 119.914 0.670 0.000 2.379 400 V HA -0.138 3.983 4.120 0.000 0.000 0.243 400 V C 2.109 178.443 176.094 0.400 0.000 1.035 400 V CA 1.670 64.180 62.300 0.349 0.000 1.035 400 V CB -1.211 30.619 31.823 0.012 0.000 0.673 400 V HN -0.027 nan 8.190 nan 0.000 0.457 401 Y N -0.589 120.030 120.300 0.532 0.000 2.510 401 Y HA 0.253 4.803 4.550 0.000 0.000 0.273 401 Y C 1.413 177.551 175.900 0.397 0.000 1.119 401 Y CA 0.031 58.371 58.100 0.401 0.000 1.286 401 Y CB -0.280 38.210 38.460 0.050 0.000 1.061 401 Y HN 0.372 nan 8.280 nan 0.000 0.542 402 N N 1.101 120.115 118.700 0.524 0.000 2.714 402 N HA -0.210 4.531 4.740 0.000 0.000 0.252 402 N C -0.676 174.747 175.510 -0.145 0.000 1.014 402 N CA 0.971 54.117 53.050 0.159 0.000 0.735 402 N CB -1.370 36.976 38.487 -0.235 0.000 0.924 402 N HN 0.633 nan 8.380 nan 0.000 0.540 403 I N -4.298 116.320 120.570 0.080 0.000 3.322 403 I HA 0.808 4.979 4.170 0.000 0.000 0.313 403 I C 1.036 177.296 176.117 0.238 0.000 1.129 403 I CA -1.037 60.290 61.300 0.046 0.000 0.963 403 I CB 1.301 39.335 38.000 0.057 0.000 1.273 403 I HN 0.001 nan 8.210 nan 0.000 0.473 404 G N 0.933 109.874 108.800 0.235 0.000 2.483 404 G HA2 0.396 4.356 3.960 0.000 0.000 0.248 404 G HA3 0.396 4.356 3.960 0.000 0.000 0.248 404 G C -2.097 172.934 174.900 0.219 0.000 1.248 404 G CA -1.000 44.237 45.100 0.228 0.000 0.838 404 G HN 0.550 nan 8.290 nan 0.000 0.566 405 P HA -0.127 nan 4.420 nan 0.000 0.215 405 P C 1.611 179.012 177.300 0.169 0.000 1.153 405 P CA 1.501 64.761 63.100 0.266 0.000 0.853 405 P CB 0.147 31.970 31.700 0.206 0.000 0.788 406 D N 0.218 120.691 120.400 0.120 0.000 2.149 406 D HA -0.230 4.410 4.640 0.000 0.000 0.194 406 D C 1.454 177.801 176.300 0.079 0.000 1.001 406 D CA 1.547 55.599 54.000 0.086 0.000 0.849 406 D CB -0.801 40.040 40.800 0.069 0.000 0.939 406 D HN 0.136 nan 8.370 nan 0.000 0.449 407 K N 0.584 121.034 120.400 0.084 0.000 2.103 407 K HA 0.009 4.330 4.320 0.000 0.000 0.204 407 K C 2.562 179.180 176.600 0.030 0.000 1.052 407 K CA 0.305 56.636 56.287 0.073 0.000 0.945 407 K CB -0.659 31.886 32.500 0.075 0.000 0.722 407 K HN 0.196 nan 8.250 nan 0.000 0.443 408 V N 2.130 122.037 119.914 -0.012 0.000 2.233 408 V HA -0.265 3.855 4.120 0.000 0.000 0.247 408 V C 2.446 178.488 176.094 -0.086 0.000 1.050 408 V CA 1.696 63.903 62.300 -0.156 0.000 1.010 408 V CB -0.464 31.242 31.823 -0.195 0.000 0.637 408 V HN 0.168 nan 8.190 nan 0.000 0.444 409 I N -0.669 119.905 120.570 0.006 0.000 2.118 409 I HA -0.375 3.795 4.170 0.000 0.000 0.241 409 I C 2.766 178.887 176.117 0.007 0.000 1.070 409 I CA 1.994 63.308 61.300 0.023 0.000 1.327 409 I CB -0.365 37.667 38.000 0.054 0.000 1.034 409 I HN 0.390 nan 8.210 nan 0.000 0.405 410 Q N 0.030 119.846 119.800 0.027 0.000 2.061 410 Q HA -0.253 4.088 4.340 0.000 0.000 0.204 410 Q C 2.355 178.321 176.000 -0.057 0.000 0.984 410 Q CA 2.037 57.861 55.803 0.034 0.000 0.846 410 Q CB -0.195 28.610 28.738 0.112 0.000 0.902 410 Q HN 0.622 nan 8.270 nan 0.000 0.421 411 A N 0.333 123.116 122.820 -0.062 0.000 1.873 411 A HA -0.195 4.125 4.320 0.000 0.000 0.215 411 A C 2.248 179.796 177.584 -0.060 0.000 1.186 411 A CA 2.061 53.973 52.037 -0.208 0.000 0.616 411 A CB -1.085 17.919 19.000 0.007 0.000 0.823 411 A HN 0.614 nan 8.150 nan 0.000 0.442 412 T N -2.863 111.668 114.554 -0.038 0.000 2.777 412 T HA -0.150 4.200 4.350 0.000 0.000 0.266 412 T C 1.841 176.543 174.700 0.003 0.000 1.040 412 T CA 2.058 64.161 62.100 0.005 0.000 1.141 412 T CB -1.230 67.625 68.868 -0.022 0.000 0.868 412 T HN 0.330 nan 8.240 nan 0.000 0.444 413 T N 1.281 115.819 114.554 -0.028 0.000 2.505 413 T HA -0.276 4.075 4.350 0.000 0.000 0.259 413 T C 1.588 176.228 174.700 -0.100 0.000 1.158 413 T CA 2.283 64.357 62.100 -0.044 0.000 1.190 413 T CB -1.020 67.830 68.868 -0.030 0.000 0.864 413 T HN 0.798 nan 8.240 nan 0.000 0.413 414 H N 0.516 119.400 119.070 -0.310 0.000 2.292 414 H HA -0.168 4.388 4.556 0.000 0.000 0.292 414 H C 1.817 176.856 175.328 -0.483 0.000 1.100 414 H CA 2.189 57.938 56.048 -0.498 0.000 1.238 414 H CB -0.583 28.608 29.762 -0.952 0.000 1.355 414 H HN 0.403 nan 8.280 nan 0.000 0.484 415 F N -0.287 119.543 119.950 -0.200 0.000 2.604 415 F HA 0.026 4.553 4.527 0.000 0.000 0.298 415 F C 2.169 177.884 175.800 -0.141 0.000 1.131 415 F CA 0.435 58.330 58.000 -0.175 0.000 1.457 415 F CB -0.161 38.788 39.000 -0.085 0.000 1.095 415 F HN 0.172 nan 8.300 nan 0.000 0.574 416 L N -0.390 120.837 121.223 0.007 0.000 2.217 416 L HA -0.145 4.196 4.340 0.000 0.000 0.211 416 L C 2.120 178.958 176.870 -0.052 0.000 1.107 416 L CA 0.536 55.371 54.840 -0.008 0.000 0.783 416 L CB -0.521 41.535 42.059 -0.004 0.000 0.919 416 L HN 0.075 nan 8.230 nan 0.000 0.442 417 Q N 0.547 120.273 119.800 -0.124 0.000 2.508 417 Q HA -0.058 4.282 4.340 0.000 0.000 0.214 417 Q C 0.194 176.128 176.000 -0.110 0.000 0.979 417 Q CA 1.025 56.746 55.803 -0.136 0.000 0.911 417 Q CB -0.343 28.263 28.738 -0.220 0.000 0.969 417 Q HN 0.447 nan 8.270 nan 0.000 0.504 418 K N 1.072 121.426 120.400 -0.078 0.000 2.267 418 K HA 0.407 4.727 4.320 0.000 0.000 0.246 418 K C -2.498 174.103 176.600 0.003 0.000 0.954 418 K CA -2.038 54.231 56.287 -0.031 0.000 0.824 418 K CB 1.865 34.367 32.500 0.003 0.000 1.167 418 K HN -0.141 nan 8.250 nan 0.000 0.431 419 P HA 0.094 nan 4.420 nan 0.000 0.281 419 P C -0.492 176.825 177.300 0.028 0.000 1.249 419 P CA -0.516 62.594 63.100 0.017 0.000 0.810 419 P CB 0.792 32.500 31.700 0.013 0.000 1.008 420 V N 4.138 124.070 119.914 0.030 0.000 2.529 420 V HA 0.076 4.196 4.120 0.000 0.000 0.292 420 V C -1.845 174.270 176.094 0.036 0.000 1.028 420 V CA -0.848 61.473 62.300 0.034 0.000 1.074 420 V CB -0.161 31.685 31.823 0.038 0.000 0.958 420 V HN 0.587 nan 8.190 nan 0.000 0.481 421 P HA 0.329 nan 4.420 nan 0.000 0.282 421 P C 0.088 177.418 177.300 0.051 0.000 1.262 421 P CA 0.119 63.243 63.100 0.040 0.000 0.773 421 P CB 0.996 32.720 31.700 0.041 0.000 0.879 422 G N 1.007 109.829 108.800 0.037 0.000 2.412 422 G HA2 0.749 4.709 3.960 0.000 0.000 0.318 422 G HA3 0.749 4.709 3.960 0.000 0.000 0.318 422 G C -1.167 173.748 174.900 0.025 0.000 1.146 422 G CA -0.507 44.608 45.100 0.025 0.000 0.882 422 G HN 0.438 nan 8.290 nan 0.000 0.501 423 F N -1.952 118.011 119.950 0.022 0.000 2.715 423 F HA 0.976 5.503 4.527 0.000 0.000 0.318 423 F C 0.596 176.406 175.800 0.016 0.000 1.141 423 F CA 0.334 58.344 58.000 0.016 0.000 0.950 423 F CB 0.609 39.615 39.000 0.011 0.000 1.374 423 F HN 2.167 nan 8.300 nan 0.000 0.477 424 E N -0.543 119.664 120.200 0.012 0.000 2.986 424 E HA 0.149 4.499 4.350 0.000 0.000 0.237 424 E C 0.557 177.161 176.600 0.007 0.000 1.347 424 E CA 1.787 58.192 56.400 0.009 0.000 1.792 424 E CB -2.225 27.480 29.700 0.010 0.000 2.047 424 E HN 2.993 nan 8.360 nan 0.000 0.559 425 E N 0.000 120.203 120.200 0.005 0.000 2.725 425 E HA 0.000 4.350 4.350 0.000 0.000 0.291 425 E CA 0.000 56.402 56.400 0.003 0.000 0.976 425 E CB 0.000 29.702 29.700 0.003 0.000 0.812 425 E HN 0.000 nan 8.360 nan 0.000 0.440