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 2c7y_1_A DATA FIRST_RESID 38 DATA SEQUENCE DSAAYQRTSL YGDDVVIVAA HRTPLCKSKR GNFKDTYPDD LLAPVLRALI DATA SEQUENCE EKTNLNPSEV GDIVVGTVLA PGSQRASECR MAAFYAGFPE TVAVRTVNRQ DATA SEQUENCE cSSGLQAVAD VAAAIKAGFY DIGIGAGLES MTTNPXXXXX XXXXXXXKFA DATA SEQUENCE QAQNcLLPMG VTSENVAQRF GVSRQEQDQA AVDSHRKAAA ATAAGKFKDE DATA SEQUENCE IIPVKTKLVD PKTGDEKPIT VSVDDGIRPT TTLASLGKLK PVFKKDGTTT DATA SEQUENCE AGNSSQVSDG AGAVLLMKRS VAMQKGLPVL GVFRTFAAVG VDPAIMGIGP DATA SEQUENCE AVAIPAAVKA AGLELDDIDL FEINEAFASQ FVYCRNKLGL DPEKINVNGG DATA SEQUENCE AMAIGHPLGA TGARCVATLL HEMKRRGKDC RFGVVSMCIG TGMGAAAVFE DATA SEQUENCE RGD 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.271 176.300 -0.049 0.000 2.045 38 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 38 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 39 S N -0.553 115.121 115.700 -0.043 0.000 2.525 39 S HA 0.780 5.247 4.470 -0.003 0.000 0.290 39 S C -0.066 174.499 174.600 -0.059 0.000 1.152 39 S CA -0.707 57.466 58.200 -0.045 0.000 1.072 39 S CB 1.508 64.689 63.200 -0.031 0.000 1.027 39 S HN 0.894 nan 8.310 nan 0.000 0.500 40 A N 1.497 124.272 122.820 -0.075 0.000 2.316 40 A HA 0.765 5.083 4.320 -0.003 0.000 0.284 40 A C 1.271 178.804 177.584 -0.085 0.000 1.115 40 A CA -0.381 51.585 52.037 -0.118 0.000 0.812 40 A CB 0.125 19.029 19.000 -0.160 0.000 1.064 40 A HN 1.345 nan 8.150 nan 0.000 0.489 41 A N 1.046 123.804 122.820 -0.102 0.000 1.930 41 A HA 0.331 4.649 4.320 -0.003 0.000 0.217 41 A C 0.630 178.271 177.584 0.094 0.000 1.175 41 A CA 1.915 53.953 52.037 0.002 0.000 0.627 41 A CB -0.477 18.556 19.000 0.054 0.000 0.815 41 A HN 1.607 nan 8.150 nan 0.000 0.443 42 Y N -3.761 116.533 120.300 -0.009 0.000 2.670 42 Y HA 0.708 5.256 4.550 -0.004 0.000 0.334 42 Y C -0.854 175.036 175.900 -0.018 0.000 1.185 42 Y CA -1.408 56.686 58.100 -0.010 0.000 1.053 42 Y CB 0.794 39.252 38.460 -0.003 0.000 1.298 42 Y HN 0.125 nan 8.280 nan 0.000 0.459 43 Q N 2.240 122.152 119.800 0.186 0.000 2.284 43 Q HA 0.384 4.722 4.340 -0.003 0.000 0.269 43 Q C -1.679 174.413 176.000 0.153 0.000 1.026 43 Q CA -1.074 54.769 55.803 0.066 0.000 0.831 43 Q CB 2.172 30.895 28.738 -0.026 0.000 1.322 43 Q HN 0.847 nan 8.270 nan 0.000 0.419 44 R N 2.585 123.168 120.500 0.140 0.000 2.265 44 R HA 0.461 4.799 4.340 -0.003 0.000 0.319 44 R C -1.506 174.810 176.300 0.027 0.000 1.006 44 R CA 0.109 56.276 56.100 0.111 0.000 0.880 44 R CB 1.276 31.687 30.300 0.184 0.000 1.077 44 R HN 0.698 nan 8.270 nan 0.000 0.454 45 T N 2.483 117.037 114.554 0.000 0.000 2.792 45 T HA 0.325 4.673 4.350 -0.003 0.000 0.280 45 T C -0.702 173.947 174.700 -0.084 0.000 0.990 45 T CA -0.426 61.636 62.100 -0.062 0.000 0.960 45 T CB 1.466 70.283 68.868 -0.085 0.000 0.939 45 T HN 0.418 nan 8.240 nan 0.000 0.439 46 S N 3.149 118.761 115.700 -0.148 0.000 2.456 46 S HA 0.527 4.995 4.470 -0.003 0.000 0.316 46 S C -0.366 173.781 174.600 -0.755 0.000 1.089 46 S CA -0.739 57.220 58.200 -0.402 0.000 1.101 46 S CB 0.394 63.348 63.200 -0.410 0.000 0.995 46 S HN 0.489 nan 8.310 nan 0.000 0.468 47 L N 3.967 124.824 121.223 -0.609 0.000 2.280 47 L HA 0.425 4.763 4.340 -0.003 0.000 0.287 47 L C -0.295 176.260 176.870 -0.525 0.000 1.023 47 L CA -0.462 54.071 54.840 -0.511 0.000 0.819 47 L CB 0.659 42.567 42.059 -0.252 0.000 1.212 47 L HN 0.813 nan 8.230 nan 0.000 0.420 48 Y N 1.563 121.771 120.300 -0.152 0.000 2.458 48 Y HA 0.248 4.796 4.550 -0.003 0.000 0.256 48 Y C 1.773 177.623 175.900 -0.083 0.000 1.159 48 Y CA 0.185 58.192 58.100 -0.154 0.000 1.261 48 Y CB 0.481 38.805 38.460 -0.227 0.000 1.119 48 Y HN 0.895 nan 8.280 nan 0.000 0.524 49 G N 1.332 110.153 108.800 0.036 0.000 2.583 49 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.292 49 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.292 49 G C 0.219 175.166 174.900 0.078 0.000 1.203 49 G CA 0.687 45.810 45.100 0.039 0.000 0.987 49 G HN 0.385 nan 8.290 nan 0.000 0.554 50 D N 0.279 120.718 120.400 0.065 0.000 2.571 50 D HA 0.242 4.880 4.640 -0.003 0.000 0.239 50 D C 0.934 177.272 176.300 0.062 0.000 1.267 50 D CA 0.217 54.262 54.000 0.074 0.000 0.823 50 D CB 0.658 41.495 40.800 0.061 0.000 1.056 50 D HN 0.357 nan 8.370 nan 0.000 0.494 51 D N -0.352 120.082 120.400 0.058 0.000 2.271 51 D HA -0.021 4.617 4.640 -0.003 0.000 0.206 51 D C 0.261 176.580 176.300 0.031 0.000 0.967 51 D CA 0.699 54.719 54.000 0.035 0.000 0.867 51 D CB 0.851 41.663 40.800 0.019 0.000 0.960 51 D HN -0.119 nan 8.370 nan 0.000 0.509 52 V N 2.444 122.382 119.914 0.041 0.000 2.313 52 V HA 0.351 4.469 4.120 -0.003 0.000 0.278 52 V C 0.024 176.166 176.094 0.079 0.000 1.017 52 V CA -0.876 61.433 62.300 0.015 0.000 0.823 52 V CB 1.163 32.914 31.823 -0.120 0.000 1.010 52 V HN 0.041 nan 8.190 nan 0.000 0.443 53 V N 3.201 123.160 119.914 0.075 0.000 2.769 53 V HA 0.718 4.836 4.120 -0.003 0.000 0.312 53 V C -0.380 175.765 176.094 0.085 0.000 1.058 53 V CA -0.891 61.462 62.300 0.088 0.000 0.952 53 V CB 1.973 33.832 31.823 0.060 0.000 1.019 53 V HN 0.596 nan 8.190 nan 0.000 0.445 54 I N 3.455 124.070 120.570 0.075 0.000 2.315 54 I HA 0.368 4.536 4.170 -0.003 0.000 0.291 54 I C 0.948 177.067 176.117 0.003 0.000 1.006 54 I CA -0.320 61.000 61.300 0.033 0.000 1.265 54 I CB 1.869 39.863 38.000 -0.011 0.000 1.387 54 I HN 0.703 nan 8.210 nan 0.000 0.475 55 V N 2.813 122.736 119.914 0.015 0.000 3.644 55 V HA 0.661 4.779 4.120 -0.003 0.000 0.267 55 V C 0.627 176.730 176.094 0.016 0.000 1.277 55 V CA 0.255 62.565 62.300 0.017 0.000 1.096 55 V CB -0.276 31.570 31.823 0.038 0.000 0.828 55 V HN 0.717 nan 8.190 nan 0.000 0.446 56 A N -0.229 122.598 122.820 0.011 0.000 2.577 56 A HA 0.915 5.233 4.320 -0.003 0.000 0.297 56 A C -0.849 176.720 177.584 -0.025 0.000 1.060 56 A CA 0.113 52.164 52.037 0.023 0.000 0.697 56 A CB 1.305 20.392 19.000 0.146 0.000 1.281 56 A HN 1.554 nan 8.150 nan 0.000 0.402 57 A N 2.498 125.230 122.820 -0.146 0.000 2.402 57 A HA 0.807 5.125 4.320 -0.003 0.000 0.291 57 A C -1.052 176.369 177.584 -0.272 0.000 1.051 57 A CA -0.412 51.544 52.037 -0.135 0.000 0.716 57 A CB 0.961 19.858 19.000 -0.171 0.000 1.223 57 A HN 0.902 nan 8.150 nan 0.000 0.425 58 H N 0.924 120.042 119.070 0.080 0.000 2.949 58 H HA 0.732 5.286 4.556 -0.003 0.000 0.356 58 H C -0.344 174.999 175.328 0.025 0.000 1.212 58 H CA -0.498 55.585 56.048 0.057 0.000 1.136 58 H CB 2.362 32.150 29.762 0.044 0.000 1.869 58 H HN 0.926 nan 8.280 nan 0.000 0.556 59 R N -0.669 119.925 120.500 0.157 0.000 2.739 59 R HA 0.439 4.777 4.340 -0.003 0.000 0.271 59 R C -0.744 175.592 176.300 0.060 0.000 1.010 59 R CA -0.812 55.331 56.100 0.071 0.000 0.897 59 R CB 1.274 31.587 30.300 0.022 0.000 1.236 59 R HN 0.635 nan 8.270 nan 0.000 0.466 60 T N -1.038 113.541 114.554 0.042 0.000 2.788 60 T HA 0.446 4.794 4.350 -0.003 0.000 0.280 60 T C -2.245 172.506 174.700 0.085 0.000 0.984 60 T CA -1.665 60.478 62.100 0.071 0.000 0.972 60 T CB 0.804 69.702 68.868 0.050 0.000 1.039 60 T HN 0.396 nan 8.240 nan 0.000 0.530 61 P HA 0.320 nan 4.420 nan 0.000 0.272 61 P C -0.771 176.622 177.300 0.156 0.000 1.230 61 P CA -0.502 62.633 63.100 0.058 0.000 0.788 61 P CB 0.307 32.006 31.700 -0.001 0.000 0.949 62 L N 1.571 122.805 121.223 0.018 0.000 2.282 62 L HA 0.457 4.795 4.340 -0.003 0.000 0.288 62 L C -0.394 176.472 176.870 -0.007 0.000 1.033 62 L CA -0.535 54.345 54.840 0.067 0.000 0.807 62 L CB 1.049 43.108 42.059 0.000 0.000 1.209 62 L HN 0.325 nan 8.230 nan 0.000 0.423 63 C N 2.260 121.586 119.300 0.043 0.000 2.417 63 C HA 0.351 4.809 4.460 -0.003 0.000 0.324 63 C C 0.382 175.378 174.990 0.009 0.000 1.240 63 C CA -1.325 57.639 59.018 -0.091 0.000 1.632 63 C CB 1.730 29.241 27.740 -0.382 0.000 2.241 63 C HN 0.637 nan 8.230 nan 0.000 0.499 64 K N 1.654 122.043 120.400 -0.018 0.000 2.530 64 K HA -0.019 4.299 4.320 -0.003 0.000 0.280 64 K C 1.170 177.793 176.600 0.038 0.000 1.004 64 K CA 0.416 56.711 56.287 0.013 0.000 1.071 64 K CB 0.616 33.117 32.500 0.001 0.000 0.876 64 K HN 0.803 nan 8.250 nan 0.000 0.487 65 S N 2.689 118.424 115.700 0.058 0.000 2.387 65 S HA -0.111 4.357 4.470 -0.003 0.000 0.226 65 S C 0.755 175.392 174.600 0.062 0.000 1.026 65 S CA 0.943 59.187 58.200 0.074 0.000 0.972 65 S CB 0.036 63.288 63.200 0.088 0.000 0.814 65 S HN 0.399 nan 8.310 nan 0.000 0.477 66 K N 2.208 122.642 120.400 0.057 0.000 2.054 66 K HA 0.143 4.461 4.320 -0.003 0.000 0.242 66 K C -0.108 176.500 176.600 0.013 0.000 1.157 66 K CA 0.061 56.370 56.287 0.036 0.000 1.079 66 K CB -0.712 31.814 32.500 0.042 0.000 1.331 66 K HN 0.115 nan 8.250 nan 0.000 0.317 67 R N 0.675 121.180 120.500 0.008 0.000 3.525 67 R HA -0.190 4.148 4.340 -0.003 0.000 0.276 67 R C 0.538 176.827 176.300 -0.019 0.000 1.116 67 R CA 0.470 56.566 56.100 -0.006 0.000 0.745 67 R CB -2.199 28.093 30.300 -0.013 0.000 1.185 67 R HN 0.706 nan 8.270 nan 0.000 0.454 68 G N -0.158 108.631 108.800 -0.019 0.000 2.543 68 G HA2 0.158 4.115 3.960 -0.003 0.000 0.290 68 G HA3 0.158 4.115 3.960 -0.003 0.000 0.290 68 G C 0.733 175.580 174.900 -0.089 0.000 1.310 68 G CA -0.544 44.520 45.100 -0.059 0.000 1.025 68 G HN 0.155 nan 8.290 nan 0.000 0.502 69 N N -0.793 117.790 118.700 -0.196 0.000 2.571 69 N HA -0.003 4.735 4.740 -0.003 0.000 0.189 69 N C 1.054 176.444 175.510 -0.200 0.000 1.154 69 N CA 0.466 53.373 53.050 -0.238 0.000 0.907 69 N CB -0.043 38.247 38.487 -0.329 0.000 0.977 69 N HN 0.476 nan 8.380 nan 0.000 0.449 70 F N 0.831 120.755 119.950 -0.044 0.000 2.664 70 F HA 0.137 4.662 4.527 -0.003 0.000 0.303 70 F C 1.826 177.586 175.800 -0.066 0.000 1.092 70 F CA -0.558 57.409 58.000 -0.056 0.000 1.305 70 F CB 0.377 39.351 39.000 -0.043 0.000 1.054 70 F HN 0.033 nan 8.300 nan 0.000 0.565 71 K N -0.200 120.255 120.400 0.092 0.000 2.281 71 K HA -0.165 4.153 4.320 -0.003 0.000 0.203 71 K C 0.098 176.687 176.600 -0.019 0.000 1.046 71 K CA 1.672 57.979 56.287 0.034 0.000 0.938 71 K CB -0.162 32.344 32.500 0.008 0.000 0.737 71 K HN 0.194 nan 8.250 nan 0.000 0.458 72 D N 1.159 121.530 120.400 -0.049 0.000 2.559 72 D HA 0.086 4.724 4.640 -0.003 0.000 0.234 72 D C -0.626 175.505 176.300 -0.282 0.000 1.226 72 D CA 0.063 53.966 54.000 -0.161 0.000 0.830 72 D CB 1.053 41.784 40.800 -0.116 0.000 1.028 72 D HN 0.094 nan 8.370 nan 0.000 0.492 73 T N 0.786 115.213 114.554 -0.211 0.000 2.812 73 T HA 0.269 4.617 4.350 -0.003 0.000 0.282 73 T C -0.205 174.347 174.700 -0.246 0.000 0.990 73 T CA -0.539 61.413 62.100 -0.247 0.000 0.960 73 T CB 1.121 69.934 68.868 -0.092 0.000 0.948 73 T HN -0.113 nan 8.240 nan 0.000 0.438 74 Y N 3.099 123.356 120.300 -0.071 0.000 2.379 74 Y HA 0.220 4.768 4.550 -0.004 0.000 0.337 74 Y C -1.374 174.461 175.900 -0.107 0.000 1.238 74 Y CA -2.039 56.017 58.100 -0.074 0.000 1.405 74 Y CB -0.104 38.314 38.460 -0.070 0.000 1.310 74 Y HN 0.462 nan 8.280 nan 0.000 0.569 75 P HA -0.205 nan 4.420 nan 0.000 0.215 75 P C 1.081 178.366 177.300 -0.025 0.000 1.157 75 P CA 2.240 65.343 63.100 0.004 0.000 0.874 75 P CB 0.129 31.841 31.700 0.020 0.000 0.790 76 D N -1.057 119.345 120.400 0.003 0.000 2.263 76 D HA -0.183 4.455 4.640 -0.003 0.000 0.208 76 D C 0.875 177.142 176.300 -0.054 0.000 0.971 76 D CA 0.997 54.992 54.000 -0.008 0.000 0.867 76 D CB -0.776 40.031 40.800 0.011 0.000 0.929 76 D HN 0.166 nan 8.370 nan 0.000 0.492 77 D N 0.015 120.368 120.400 -0.079 0.000 2.349 77 D HA 0.102 4.740 4.640 -0.003 0.000 0.224 77 D C 2.052 178.249 176.300 -0.172 0.000 1.029 77 D CA 0.082 54.007 54.000 -0.125 0.000 0.879 77 D CB 0.525 41.254 40.800 -0.119 0.000 0.906 77 D HN 0.369 nan 8.370 nan 0.000 0.528 78 L N -0.473 120.633 121.223 -0.195 0.000 2.362 78 L HA 0.035 4.373 4.340 -0.003 0.000 0.204 78 L C 2.042 178.829 176.870 -0.138 0.000 1.060 78 L CA 0.120 54.800 54.840 -0.266 0.000 0.827 78 L CB -0.040 41.806 42.059 -0.354 0.000 1.027 78 L HN 0.004 nan 8.230 nan 0.000 0.474 79 L N 0.689 121.863 121.223 -0.081 0.000 2.072 79 L HA 0.032 4.370 4.340 -0.003 0.000 0.205 79 L C 2.639 179.511 176.870 0.003 0.000 1.079 79 L CA 1.928 56.750 54.840 -0.031 0.000 0.752 79 L CB -0.767 41.282 42.059 -0.016 0.000 0.906 79 L HN 0.133 nan 8.230 nan 0.000 0.436 80 A N 0.927 123.757 122.820 0.016 0.000 1.903 80 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 80 A C -0.124 177.491 177.584 0.051 0.000 1.191 80 A CA 2.248 54.324 52.037 0.065 0.000 0.638 80 A CB -2.255 16.794 19.000 0.081 0.000 0.823 80 A HN 0.527 nan 8.150 nan 0.000 0.451 81 P HA 0.002 nan 4.420 nan 0.000 0.229 81 P C 1.332 178.631 177.300 -0.002 0.000 1.160 81 P CA 1.045 64.144 63.100 -0.002 0.000 0.777 81 P CB -0.049 31.636 31.700 -0.024 0.000 0.814 82 V N 0.048 119.968 119.914 0.010 0.000 2.535 82 V HA -0.133 3.985 4.120 -0.003 0.000 0.246 82 V C 2.722 178.856 176.094 0.068 0.000 1.045 82 V CA 1.177 63.495 62.300 0.031 0.000 1.058 82 V CB -1.178 30.670 31.823 0.042 0.000 0.689 82 V HN -0.012 nan 8.190 nan 0.000 0.461 83 L N -0.131 121.145 121.223 0.089 0.000 2.046 83 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 83 L C 2.755 179.748 176.870 0.205 0.000 1.077 83 L CA 1.700 56.638 54.840 0.162 0.000 0.747 83 L CB -0.581 41.589 42.059 0.185 0.000 0.896 83 L HN 0.231 nan 8.230 nan 0.000 0.432 84 R N 0.259 120.838 120.500 0.130 0.000 2.096 84 R HA -0.156 4.182 4.340 -0.003 0.000 0.235 84 R C 2.289 178.599 176.300 0.016 0.000 1.127 84 R CA 1.307 57.442 56.100 0.059 0.000 0.968 84 R CB -0.169 30.145 30.300 0.023 0.000 0.861 84 R HN 0.355 nan 8.270 nan 0.000 0.440 85 A N 0.890 123.706 122.820 -0.006 0.000 1.969 85 A HA -0.082 4.236 4.320 -0.003 0.000 0.218 85 A C 2.122 179.702 177.584 -0.006 0.000 1.169 85 A CA 0.894 52.887 52.037 -0.074 0.000 0.635 85 A CB -0.347 18.519 19.000 -0.223 0.000 0.810 85 A HN 0.294 nan 8.150 nan 0.000 0.445 86 L N -0.398 120.874 121.223 0.083 0.000 2.056 86 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 86 L C 2.386 179.311 176.870 0.092 0.000 1.078 86 L CA 0.738 55.658 54.840 0.134 0.000 0.749 86 L CB -0.667 41.489 42.059 0.161 0.000 0.901 86 L HN 0.275 nan 8.230 nan 0.000 0.433 87 I N 0.416 121.028 120.570 0.070 0.000 2.113 87 I HA -0.253 3.915 4.170 -0.003 0.000 0.238 87 I C 2.506 178.616 176.117 -0.011 0.000 1.070 87 I CA 1.582 62.886 61.300 0.007 0.000 1.332 87 I CB -1.159 36.790 38.000 -0.085 0.000 1.044 87 I HN 0.307 nan 8.210 nan 0.000 0.402 88 E N 0.734 120.921 120.200 -0.021 0.000 2.130 88 E HA -0.240 4.108 4.350 -0.003 0.000 0.196 88 E C 1.976 178.572 176.600 -0.007 0.000 0.998 88 E CA 1.335 57.719 56.400 -0.025 0.000 0.806 88 E CB -0.102 29.577 29.700 -0.036 0.000 0.738 88 E HN 0.459 nan 8.360 nan 0.000 0.459 89 K N -0.266 120.140 120.400 0.011 0.000 2.459 89 K HA -0.013 4.305 4.320 -0.003 0.000 0.193 89 K C 1.486 178.112 176.600 0.043 0.000 1.030 89 K CA 1.280 57.588 56.287 0.035 0.000 1.026 89 K CB 0.388 32.931 32.500 0.072 0.000 0.809 89 K HN 0.181 nan 8.250 nan 0.000 0.504 90 T N -2.927 111.648 114.554 0.035 0.000 3.043 90 T HA 0.108 4.456 4.350 -0.003 0.000 0.272 90 T C 0.336 175.046 174.700 0.017 0.000 0.990 90 T CA -0.523 61.597 62.100 0.034 0.000 0.897 90 T CB 0.087 68.983 68.868 0.046 0.000 1.111 90 T HN 0.036 nan 8.240 nan 0.000 0.529 91 N N 0.884 119.587 118.700 0.004 0.000 2.693 91 N HA -0.125 4.613 4.740 -0.003 0.000 0.249 91 N C -0.453 175.049 175.510 -0.014 0.000 1.119 91 N CA 0.268 53.312 53.050 -0.009 0.000 0.717 91 N CB -1.237 37.247 38.487 -0.005 0.000 1.071 91 N HN 0.386 nan 8.380 nan 0.000 0.555 92 L N 1.604 122.819 121.223 -0.012 0.000 2.397 92 L HA 0.247 4.585 4.340 -0.003 0.000 0.271 92 L C 0.762 177.601 176.870 -0.051 0.000 1.148 92 L CA -0.145 54.688 54.840 -0.013 0.000 0.825 92 L CB 0.691 42.758 42.059 0.013 0.000 1.117 92 L HN 0.064 nan 8.230 nan 0.000 0.456 93 N N 5.192 123.863 118.700 -0.047 0.000 2.475 93 N HA 0.103 4.841 4.740 -0.003 0.000 0.267 93 N C -1.929 173.513 175.510 -0.112 0.000 1.169 93 N CA -1.254 51.748 53.050 -0.079 0.000 0.947 93 N CB 1.546 40.005 38.487 -0.046 0.000 1.061 93 N HN 0.393 nan 8.380 nan 0.000 0.466 94 P HA -0.165 nan 4.420 nan 0.000 0.216 94 P C 1.211 178.476 177.300 -0.059 0.000 1.153 94 P CA 1.528 64.368 63.100 -0.434 0.000 0.858 94 P CB 0.069 31.313 31.700 -0.759 0.000 0.789 95 S N -0.979 114.705 115.700 -0.028 0.000 2.547 95 S HA -0.107 4.361 4.470 -0.003 0.000 0.235 95 S C 1.633 176.264 174.600 0.052 0.000 0.980 95 S CA 0.752 58.979 58.200 0.045 0.000 0.941 95 S CB -1.009 62.202 63.200 0.018 0.000 0.763 95 S HN 0.269 nan 8.310 nan 0.000 0.532 96 E N 0.803 121.030 120.200 0.045 0.000 2.358 96 E HA 0.077 4.425 4.350 -0.003 0.000 0.195 96 E C -0.217 176.421 176.600 0.063 0.000 1.010 96 E CA 0.160 56.589 56.400 0.050 0.000 0.856 96 E CB 0.041 29.765 29.700 0.040 0.000 0.795 96 E HN 0.370 nan 8.360 nan 0.000 0.504 97 V N 1.527 121.502 119.914 0.101 0.000 2.479 97 V HA 0.021 4.139 4.120 -0.003 0.000 0.281 97 V C 1.412 177.464 176.094 -0.070 0.000 1.031 97 V CA 0.632 62.971 62.300 0.066 0.000 1.038 97 V CB 1.189 33.142 31.823 0.217 0.000 0.981 97 V HN 0.257 nan 8.190 nan 0.000 0.478 98 G N 3.133 111.774 108.800 -0.264 0.000 2.777 98 G HA2 0.090 4.048 3.960 -0.003 0.000 0.211 98 G HA3 0.090 4.048 3.960 -0.003 0.000 0.211 98 G C 0.155 174.644 174.900 -0.685 0.000 1.149 98 G CA 0.348 45.155 45.100 -0.487 0.000 0.785 98 G HN 0.692 nan 8.290 nan 0.000 0.536 99 D N -1.131 118.899 120.400 -0.616 0.000 2.747 99 D HA 0.262 4.900 4.640 -0.003 0.000 0.218 99 D C -1.430 174.718 176.300 -0.255 0.000 1.230 99 D CA -0.535 53.211 54.000 -0.424 0.000 0.774 99 D CB 1.192 41.674 40.800 -0.530 0.000 1.667 99 D HN -0.055 nan 8.370 nan 0.000 0.499 100 I N 2.746 123.203 120.570 -0.188 0.000 2.448 100 I HA 0.355 4.523 4.170 -0.003 0.000 0.281 100 I C -0.516 175.547 176.117 -0.091 0.000 1.027 100 I CA -0.911 60.289 61.300 -0.167 0.000 1.111 100 I CB 1.886 39.719 38.000 -0.279 0.000 1.236 100 I HN 0.072 nan 8.210 nan 0.000 0.452 101 V N 7.157 127.046 119.914 -0.042 0.000 2.370 101 V HA 0.420 4.538 4.120 -0.003 0.000 0.283 101 V C -0.010 176.079 176.094 -0.007 0.000 1.023 101 V CA -0.681 61.614 62.300 -0.009 0.000 0.857 101 V CB 1.801 33.639 31.823 0.026 0.000 0.985 101 V HN 0.376 nan 8.190 nan 0.000 0.443 102 V N 3.507 123.417 119.914 -0.007 0.000 2.448 102 V HA 0.634 4.751 4.120 -0.003 0.000 0.295 102 V C 0.811 176.914 176.094 0.014 0.000 1.025 102 V CA -0.557 61.742 62.300 -0.001 0.000 0.859 102 V CB 1.711 33.526 31.823 -0.012 0.000 0.988 102 V HN 0.929 nan 8.190 nan 0.000 0.431 103 G N 1.972 110.786 108.800 0.024 0.000 2.358 103 G HA2 0.491 4.449 3.960 -0.003 0.000 0.273 103 G HA3 0.491 4.449 3.960 -0.003 0.000 0.273 103 G C -0.124 174.790 174.900 0.023 0.000 1.215 103 G CA 0.018 45.138 45.100 0.033 0.000 0.910 103 G HN 0.761 nan 8.290 nan 0.000 0.467 104 T N 1.309 115.875 114.554 0.020 0.000 3.172 104 T HA 0.359 4.707 4.350 -0.003 0.000 0.320 104 T C 0.393 175.100 174.700 0.011 0.000 1.085 104 T CA -0.481 61.626 62.100 0.011 0.000 1.052 104 T CB 1.643 70.515 68.868 0.006 0.000 1.107 104 T HN 0.162 nan 8.240 nan 0.000 0.458 105 V N 5.233 125.149 119.914 0.004 0.000 2.854 105 V HA 0.205 4.323 4.120 -0.003 0.000 0.236 105 V C 2.381 178.475 176.094 0.000 0.000 1.157 105 V CA 0.398 62.699 62.300 0.002 0.000 1.187 105 V CB -0.425 31.393 31.823 -0.008 0.000 0.949 105 V HN 0.785 nan 8.190 nan 0.000 0.488 106 L N 0.950 122.170 121.223 -0.005 0.000 2.046 106 L HA 0.026 4.364 4.340 -0.003 0.000 0.208 106 L C 1.595 178.474 176.870 0.015 0.000 1.077 106 L CA 1.009 55.851 54.840 0.003 0.000 0.747 106 L CB -0.575 41.488 42.059 0.007 0.000 0.896 106 L HN 0.338 nan 8.230 nan 0.000 0.432 107 A N 1.201 124.030 122.820 0.014 0.000 2.565 107 A HA 0.167 4.485 4.320 -0.003 0.000 0.237 107 A C -2.164 175.428 177.584 0.014 0.000 1.053 107 A CA -0.732 51.314 52.037 0.015 0.000 0.755 107 A CB -0.629 18.377 19.000 0.010 0.000 0.980 107 A HN 0.029 nan 8.150 nan 0.000 0.506 108 P HA 0.370 nan 4.420 nan 0.000 0.293 108 P C 1.081 178.387 177.300 0.010 0.000 1.300 108 P CA 1.070 64.178 63.100 0.014 0.000 0.792 108 P CB 1.130 32.840 31.700 0.017 0.000 0.925 109 G N 4.241 113.047 108.800 0.010 0.000 2.672 109 G HA2 -0.422 3.536 3.960 -0.003 0.000 0.332 109 G HA3 -0.422 3.536 3.960 -0.003 0.000 0.332 109 G C 1.347 176.249 174.900 0.004 0.000 1.213 109 G CA 1.404 46.508 45.100 0.007 0.000 0.980 109 G HN 0.653 nan 8.290 nan 0.000 0.548 110 S N 0.244 115.945 115.700 0.001 0.000 2.481 110 S HA 0.009 4.477 4.470 -0.003 0.000 0.231 110 S C 2.141 176.739 174.600 -0.003 0.000 0.996 110 S CA 1.749 59.948 58.200 -0.002 0.000 0.942 110 S CB 0.064 63.261 63.200 -0.005 0.000 0.768 110 S HN 0.827 nan 8.310 nan 0.000 0.520 111 Q N 1.153 120.952 119.800 -0.002 0.000 2.167 111 Q HA -0.049 4.289 4.340 -0.003 0.000 0.202 111 Q C 2.278 178.278 176.000 -0.001 0.000 0.970 111 Q CA 0.777 56.578 55.803 -0.004 0.000 0.855 111 Q CB -0.061 28.675 28.738 -0.002 0.000 0.911 111 Q HN 0.611 nan 8.270 nan 0.000 0.438 112 R N -0.081 120.420 120.500 0.002 0.000 2.115 112 R HA -0.223 4.115 4.340 -0.003 0.000 0.239 112 R C 2.319 178.620 176.300 0.001 0.000 1.133 112 R CA 1.643 57.745 56.100 0.004 0.000 0.935 112 R CB -0.580 29.724 30.300 0.006 0.000 0.853 112 R HN 0.289 nan 8.270 nan 0.000 0.433 113 A N 0.996 123.815 122.820 -0.001 0.000 1.877 113 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 113 A C 2.274 179.856 177.584 -0.003 0.000 1.186 113 A CA 2.054 54.089 52.037 -0.003 0.000 0.620 113 A CB -0.659 18.338 19.000 -0.006 0.000 0.822 113 A HN 0.503 nan 8.150 nan 0.000 0.443 114 S N -0.273 115.425 115.700 -0.004 0.000 2.423 114 S HA -0.140 4.328 4.470 -0.003 0.000 0.231 114 S C 1.626 176.232 174.600 0.009 0.000 1.014 114 S CA 1.284 59.482 58.200 -0.003 0.000 0.965 114 S CB -0.406 62.787 63.200 -0.012 0.000 0.785 114 S HN 0.667 nan 8.310 nan 0.000 0.495 115 E N 0.385 120.589 120.200 0.007 0.000 2.072 115 E HA -0.067 4.281 4.350 -0.003 0.000 0.191 115 E C 2.150 178.766 176.600 0.026 0.000 0.985 115 E CA 1.384 57.792 56.400 0.013 0.000 0.801 115 E CB -0.336 29.367 29.700 0.006 0.000 0.750 115 E HN 0.632 nan 8.360 nan 0.000 0.452 116 C N 0.402 119.711 119.300 0.015 0.000 2.457 116 C HA 0.012 4.470 4.460 -0.003 0.000 0.278 116 C C 2.502 177.507 174.990 0.025 0.000 1.309 116 C CA 0.212 59.236 59.018 0.010 0.000 1.735 116 C CB -0.790 26.944 27.740 -0.010 0.000 1.992 116 C HN 0.351 nan 8.230 nan 0.000 0.493 117 R N 0.186 120.703 120.500 0.029 0.000 2.148 117 R HA -0.045 4.292 4.340 -0.003 0.000 0.227 117 R C 2.224 178.598 176.300 0.124 0.000 1.103 117 R CA 1.076 57.205 56.100 0.047 0.000 0.983 117 R CB -0.279 30.030 30.300 0.015 0.000 0.874 117 R HN 0.570 nan 8.270 nan 0.000 0.451 118 M N -0.064 119.619 119.600 0.139 0.000 2.156 118 M HA -0.053 4.425 4.480 -0.003 0.000 0.264 118 M C 2.189 178.710 176.300 0.367 0.000 1.067 118 M CA 1.550 57.011 55.300 0.269 0.000 1.131 118 M CB 0.004 32.725 32.600 0.202 0.000 1.368 118 M HN 0.216 nan 8.290 nan 0.000 0.416 119 A N 0.279 123.224 122.820 0.207 0.000 1.940 119 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 119 A C 2.241 179.950 177.584 0.208 0.000 1.176 119 A CA 1.936 54.078 52.037 0.175 0.000 0.631 119 A CB -1.097 17.948 19.000 0.075 0.000 0.814 119 A HN 0.626 nan 8.150 nan 0.000 0.446 120 A N -1.234 121.687 122.820 0.168 0.000 1.898 120 A HA 0.005 4.323 4.320 -0.003 0.000 0.216 120 A C 2.012 179.794 177.584 0.329 0.000 1.181 120 A CA 1.525 53.663 52.037 0.168 0.000 0.620 120 A CB -0.707 18.290 19.000 -0.006 0.000 0.819 120 A HN 0.700 nan 8.150 nan 0.000 0.442 121 F N -0.622 119.409 119.950 0.134 0.000 2.161 121 F HA -0.191 4.333 4.527 -0.004 0.000 0.300 121 F C 1.914 177.705 175.800 -0.016 0.000 1.089 121 F CA 1.556 59.581 58.000 0.043 0.000 1.282 121 F CB -0.457 38.524 39.000 -0.032 0.000 1.010 121 F HN 0.315 nan 8.300 nan 0.000 0.485 122 Y N -0.491 119.777 120.300 -0.054 0.000 2.475 122 Y HA 0.211 4.760 4.550 -0.002 0.000 0.289 122 Y C 2.346 178.189 175.900 -0.096 0.000 1.121 122 Y CA 0.684 58.681 58.100 -0.171 0.000 1.257 122 Y CB -0.503 37.933 38.460 -0.040 0.000 1.026 122 Y HN 0.114 nan 8.280 nan 0.000 0.555 123 A N -0.523 122.393 122.820 0.160 0.000 2.235 123 A HA 0.320 4.638 4.320 -0.003 0.000 0.208 123 A C 1.958 179.531 177.584 -0.019 0.000 1.172 123 A CA 1.004 53.130 52.037 0.149 0.000 0.786 123 A CB -0.977 18.240 19.000 0.362 0.000 0.804 123 A HN 0.564 nan 8.150 nan 0.000 0.479 124 G N -2.115 106.629 108.800 -0.093 0.000 2.141 124 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.231 124 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.231 124 G C -0.094 174.662 174.900 -0.241 0.000 0.984 124 G CA -0.040 44.925 45.100 -0.224 0.000 0.660 124 G HN 0.300 nan 8.290 nan 0.000 0.525 125 F N 2.017 121.948 119.950 -0.032 0.000 2.399 125 F HA 0.536 5.063 4.527 -0.001 0.000 0.342 125 F C -0.767 175.062 175.800 0.048 0.000 1.106 125 F CA -1.872 56.132 58.000 0.008 0.000 1.196 125 F CB 1.014 40.026 39.000 0.020 0.000 1.163 125 F HN -0.054 nan 8.300 nan 0.000 0.547 126 P HA 0.193 nan 4.420 nan 0.000 0.280 126 P C 0.017 177.401 177.300 0.139 0.000 1.272 126 P CA -0.418 62.772 63.100 0.150 0.000 0.819 126 P CB 0.901 32.651 31.700 0.084 0.000 1.122 127 E N -0.448 119.808 120.200 0.093 0.000 2.147 127 E HA -0.227 4.121 4.350 -0.003 0.000 0.199 127 E C 1.693 178.318 176.600 0.041 0.000 1.005 127 E CA 2.069 58.499 56.400 0.049 0.000 0.810 127 E CB -0.726 28.984 29.700 0.016 0.000 0.736 127 E HN 0.618 nan 8.360 nan 0.000 0.460 128 T N 0.128 114.709 114.554 0.046 0.000 2.946 128 T HA -0.107 4.241 4.350 -0.003 0.000 0.271 128 T C 0.781 175.501 174.700 0.033 0.000 1.104 128 T CA 0.465 62.586 62.100 0.035 0.000 1.114 128 T CB -0.167 68.722 68.868 0.035 0.000 0.867 128 T HN -0.123 nan 8.240 nan 0.000 0.513 129 V N 2.559 122.507 119.914 0.057 0.000 2.348 129 V HA 0.676 4.794 4.120 -0.003 0.000 0.270 129 V C 0.683 176.763 176.094 -0.022 0.000 1.037 129 V CA -1.023 61.294 62.300 0.029 0.000 0.872 129 V CB 0.154 32.044 31.823 0.112 0.000 1.002 129 V HN 0.578 nan 8.190 nan 0.000 0.464 130 A N 5.531 128.321 122.820 -0.049 0.000 2.401 130 A HA 0.625 4.943 4.320 -0.003 0.000 0.259 130 A C -0.233 177.304 177.584 -0.078 0.000 1.103 130 A CA -0.211 51.796 52.037 -0.050 0.000 0.789 130 A CB 0.493 19.470 19.000 -0.039 0.000 1.035 130 A HN 0.682 nan 8.150 nan 0.000 0.491 131 V N 4.441 124.318 119.914 -0.062 0.000 2.409 131 V HA 0.482 4.600 4.120 -0.003 0.000 0.291 131 V C 0.205 176.275 176.094 -0.040 0.000 1.020 131 V CA -0.528 61.729 62.300 -0.071 0.000 0.848 131 V CB 1.138 32.918 31.823 -0.071 0.000 0.990 131 V HN 0.996 nan 8.190 nan 0.000 0.430 132 R N 2.086 122.566 120.500 -0.033 0.000 2.803 132 R HA 0.770 5.108 4.340 -0.003 0.000 0.276 132 R C -0.299 175.998 176.300 -0.006 0.000 0.978 132 R CA -0.702 55.391 56.100 -0.011 0.000 0.939 132 R CB 2.321 32.623 30.300 0.004 0.000 1.179 132 R HN 0.796 nan 8.270 nan 0.000 0.472 133 T N -2.358 112.198 114.554 0.004 0.000 2.945 133 T HA 0.370 4.718 4.350 -0.003 0.000 0.286 133 T C 0.237 174.950 174.700 0.021 0.000 1.025 133 T CA -0.802 61.304 62.100 0.010 0.000 1.039 133 T CB 1.462 70.336 68.868 0.009 0.000 1.068 133 T HN 0.164 nan 8.240 nan 0.000 0.497 134 V N 3.218 123.149 119.914 0.028 0.000 2.540 134 V HA 0.091 4.209 4.120 -0.003 0.000 0.297 134 V C 1.059 177.177 176.094 0.040 0.000 1.024 134 V CA -0.399 61.925 62.300 0.040 0.000 1.105 134 V CB -0.178 31.675 31.823 0.050 0.000 0.938 134 V HN 0.945 nan 8.190 nan 0.000 0.482 135 N N 6.214 124.939 118.700 0.043 0.000 2.819 135 N HA 0.104 4.842 4.740 -0.003 0.000 0.284 135 N C -0.309 175.230 175.510 0.048 0.000 1.196 135 N CA 0.103 53.176 53.050 0.040 0.000 1.114 135 N CB -0.365 38.144 38.487 0.036 0.000 1.437 135 N HN 0.527 nan 8.380 nan 0.000 0.518 136 R N 0.901 121.429 120.500 0.047 0.000 2.668 136 R HA 0.121 4.459 4.340 -0.003 0.000 0.272 136 R C 0.669 176.995 176.300 0.042 0.000 1.019 136 R CA -0.573 55.559 56.100 0.053 0.000 0.894 136 R CB 1.044 31.385 30.300 0.068 0.000 1.228 136 R HN 0.431 nan 8.270 nan 0.000 0.460 137 Q N 0.374 120.198 119.800 0.040 0.000 2.083 137 Q HA 0.041 4.379 4.340 -0.003 0.000 0.198 137 Q C -0.322 175.698 176.000 0.034 0.000 0.969 137 Q CA 1.246 57.068 55.803 0.032 0.000 0.838 137 Q CB 0.414 29.169 28.738 0.028 0.000 0.900 137 Q HN 0.533 nan 8.270 nan 0.000 0.436 138 c N 0.714 119.341 118.600 0.044 0.000 2.431 138 c HA 0.703 5.271 4.570 -0.003 0.000 0.321 138 c C -0.419 173.715 174.090 0.073 0.000 1.202 138 c CA -0.784 55.576 56.329 0.052 0.000 1.398 138 c CB 1.163 43.705 42.510 0.054 0.000 2.047 138 c HN 0.503 nan 8.230 nan 0.000 0.465 139 S N 1.294 117.042 115.700 0.080 0.000 2.611 139 S HA 0.503 4.970 4.470 -0.003 0.000 0.268 139 S C -0.270 174.401 174.600 0.119 0.000 1.156 139 S CA -0.454 57.810 58.200 0.107 0.000 0.817 139 S CB 1.186 64.450 63.200 0.106 0.000 1.122 139 S HN 0.541 nan 8.310 nan 0.000 0.466 140 S N 0.187 115.978 115.700 0.150 0.000 2.557 140 S HA 0.487 4.955 4.470 -0.003 0.000 0.223 140 S C 1.459 176.142 174.600 0.139 0.000 0.969 140 S CA 0.083 58.385 58.200 0.170 0.000 0.927 140 S CB 0.093 63.421 63.200 0.212 0.000 0.806 140 S HN 2.079 nan 8.310 nan 0.000 0.489 141 G N 1.554 110.430 108.800 0.126 0.000 2.159 141 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.256 141 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.256 141 G C 0.692 175.660 174.900 0.114 0.000 0.977 141 G CA 0.434 45.596 45.100 0.104 0.000 0.652 141 G HN 0.469 nan 8.290 nan 0.000 0.531 142 L N 0.630 121.950 121.223 0.161 0.000 2.131 142 L HA 0.068 4.406 4.340 -0.003 0.000 0.210 142 L C 2.569 179.505 176.870 0.110 0.000 1.092 142 L CA 3.088 58.044 54.840 0.194 0.000 0.759 142 L CB -0.311 41.937 42.059 0.314 0.000 0.903 142 L HN 0.528 nan 8.230 nan 0.000 0.435 143 Q N -1.175 118.678 119.800 0.088 0.000 2.291 143 Q HA -0.143 4.195 4.340 -0.003 0.000 0.205 143 Q C 2.117 178.068 176.000 -0.082 0.000 0.970 143 Q CA 0.985 56.731 55.803 -0.095 0.000 0.876 143 Q CB -0.045 28.736 28.738 0.073 0.000 0.935 143 Q HN 0.669 nan 8.270 nan 0.000 0.455 144 A N -0.134 122.690 122.820 0.006 0.000 1.883 144 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 144 A C 2.125 179.722 177.584 0.023 0.000 1.186 144 A CA 1.768 53.816 52.037 0.019 0.000 0.624 144 A CB -0.742 18.278 19.000 0.035 0.000 0.822 144 A HN 0.298 nan 8.150 nan 0.000 0.444 145 V N -0.324 119.616 119.914 0.044 0.000 2.358 145 V HA -0.192 3.926 4.120 -0.003 0.000 0.246 145 V C 3.016 179.200 176.094 0.150 0.000 1.047 145 V CA 1.828 64.198 62.300 0.117 0.000 1.035 145 V CB -1.349 30.565 31.823 0.151 0.000 0.658 145 V HN 0.617 nan 8.190 nan 0.000 0.452 146 A N 0.157 122.961 122.820 -0.027 0.000 1.902 146 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 146 A C 1.973 179.440 177.584 -0.195 0.000 1.181 146 A CA 2.046 53.913 52.037 -0.283 0.000 0.623 146 A CB -0.617 17.599 19.000 -1.307 0.000 0.818 146 A HN 0.526 nan 8.150 nan 0.000 0.443 147 D N -0.336 119.986 120.400 -0.130 0.000 2.144 147 D HA -0.078 4.560 4.640 -0.003 0.000 0.200 147 D C 2.054 178.366 176.300 0.020 0.000 0.978 147 D CA 1.266 55.251 54.000 -0.026 0.000 0.833 147 D CB -0.421 40.386 40.800 0.012 0.000 0.961 147 D HN 0.213 nan 8.370 nan 0.000 0.470 148 V N 1.422 121.363 119.914 0.046 0.000 2.295 148 V HA -0.243 3.875 4.120 -0.003 0.000 0.246 148 V C 2.538 178.624 176.094 -0.014 0.000 1.049 148 V CA 1.825 64.197 62.300 0.119 0.000 1.024 148 V CB -0.868 31.045 31.823 0.151 0.000 0.648 148 V HN 0.190 nan 8.190 nan 0.000 0.447 149 A N 0.053 122.779 122.820 -0.157 0.000 1.908 149 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 149 A C 2.443 179.808 177.584 -0.364 0.000 1.181 149 A CA 2.251 54.004 52.037 -0.473 0.000 0.627 149 A CB -0.841 17.432 19.000 -1.213 0.000 0.818 149 A HN 0.589 nan 8.150 nan 0.000 0.445 150 A N -0.156 122.599 122.820 -0.107 0.000 1.883 150 A HA 0.114 4.432 4.320 -0.003 0.000 0.217 150 A C 2.517 179.984 177.584 -0.194 0.000 1.186 150 A CA 2.277 54.333 52.037 0.031 0.000 0.624 150 A CB -1.051 17.979 19.000 0.049 0.000 0.822 150 A HN 1.119 nan 8.150 nan 0.000 0.444 151 A N -0.330 122.357 122.820 -0.221 0.000 1.930 151 A HA -0.029 4.289 4.320 -0.003 0.000 0.217 151 A C 2.114 179.290 177.584 -0.681 0.000 1.175 151 A CA 1.436 53.224 52.037 -0.415 0.000 0.627 151 A CB -0.560 18.314 19.000 -0.210 0.000 0.815 151 A HN 0.508 nan 8.150 nan 0.000 0.443 152 I N -0.755 119.505 120.570 -0.516 0.000 2.202 152 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 152 I C 2.481 178.426 176.117 -0.287 0.000 1.091 152 I CA 1.746 62.817 61.300 -0.382 0.000 1.368 152 I CB -0.172 37.726 38.000 -0.171 0.000 1.058 152 I HN 0.213 nan 8.210 nan 0.000 0.410 153 K N 1.773 122.036 120.400 -0.229 0.000 2.152 153 K HA -0.101 4.217 4.320 -0.003 0.000 0.206 153 K C 1.803 178.251 176.600 -0.253 0.000 1.048 153 K CA 1.637 57.831 56.287 -0.154 0.000 0.933 153 K CB -0.313 32.181 32.500 -0.011 0.000 0.721 153 K HN 0.303 nan 8.250 nan 0.000 0.447 154 A N -0.618 121.921 122.820 -0.467 0.000 2.235 154 A HA 0.268 4.586 4.320 -0.003 0.000 0.208 154 A C 1.394 178.618 177.584 -0.600 0.000 1.172 154 A CA 0.775 52.398 52.037 -0.689 0.000 0.786 154 A CB -0.689 17.482 19.000 -1.383 0.000 0.804 154 A HN 0.512 nan 8.150 nan 0.000 0.479 155 G N -1.392 107.172 108.800 -0.393 0.000 2.153 155 G HA2 -0.332 3.625 3.960 -0.003 0.000 0.252 155 G HA3 -0.332 3.625 3.960 -0.003 0.000 0.252 155 G C 0.660 175.560 174.900 -0.001 0.000 0.994 155 G CA 0.503 45.508 45.100 -0.159 0.000 0.698 155 G HN 0.556 nan 8.290 nan 0.000 0.521 156 F N -0.860 118.979 119.950 -0.185 0.000 2.234 156 F HA 0.231 4.756 4.527 -0.004 0.000 0.299 156 F C 1.413 177.196 175.800 -0.029 0.000 1.087 156 F CA 0.982 58.898 58.000 -0.139 0.000 1.340 156 F CB -0.037 38.847 39.000 -0.192 0.000 1.031 156 F HN 0.521 nan 8.300 nan 0.000 0.500 157 Y N -3.627 116.781 120.300 0.179 0.000 2.779 157 Y HA 0.348 4.897 4.550 -0.003 0.000 0.340 157 Y C -0.554 175.384 175.900 0.063 0.000 1.252 157 Y CA -1.750 56.414 58.100 0.106 0.000 1.072 157 Y CB 0.060 38.580 38.460 0.100 0.000 1.343 157 Y HN -0.327 nan 8.280 nan 0.000 0.450 158 D N 0.677 121.266 120.400 0.316 0.000 2.338 158 D HA 0.280 4.918 4.640 -0.003 0.000 0.208 158 D C -0.145 176.296 176.300 0.235 0.000 0.997 158 D CA 1.144 55.259 54.000 0.191 0.000 0.880 158 D CB 0.774 41.650 40.800 0.126 0.000 0.980 158 D HN 0.505 nan 8.370 nan 0.000 0.509 159 I N 0.118 120.876 120.570 0.314 0.000 2.534 159 I HA 0.571 4.739 4.170 -0.003 0.000 0.288 159 I C 0.121 176.317 176.117 0.132 0.000 1.077 159 I CA -0.806 60.614 61.300 0.201 0.000 1.051 159 I CB 2.535 40.604 38.000 0.115 0.000 1.234 159 I HN -0.188 nan 8.210 nan 0.000 0.425 160 G N 5.709 114.603 108.800 0.158 0.000 2.725 160 G HA2 0.851 4.809 3.960 -0.003 0.000 0.288 160 G HA3 0.851 4.809 3.960 -0.003 0.000 0.288 160 G C -1.491 173.442 174.900 0.055 0.000 1.399 160 G CA -0.589 44.537 45.100 0.043 0.000 0.859 160 G HN 0.431 nan 8.290 nan 0.000 0.479 161 I N 0.549 121.119 120.570 0.000 0.000 2.466 161 I HA 0.494 4.662 4.170 -0.003 0.000 0.289 161 I C 0.447 176.570 176.117 0.009 0.000 1.026 161 I CA -0.777 60.527 61.300 0.006 0.000 1.078 161 I CB 2.379 40.352 38.000 -0.044 0.000 1.249 161 I HN 0.587 nan 8.210 nan 0.000 0.429 162 G N 4.657 113.479 108.800 0.036 0.000 2.335 162 G HA2 0.757 4.715 3.960 -0.003 0.000 0.314 162 G HA3 0.757 4.715 3.960 -0.003 0.000 0.314 162 G C -0.705 174.210 174.900 0.025 0.000 1.129 162 G CA -0.201 44.921 45.100 0.037 0.000 0.912 162 G HN 0.752 nan 8.290 nan 0.000 0.443 163 A N 1.338 124.167 122.820 0.014 0.000 2.530 163 A HA 1.045 5.363 4.320 -0.003 0.000 0.288 163 A C -0.086 177.508 177.584 0.016 0.000 1.172 163 A CA -0.320 51.723 52.037 0.011 0.000 0.733 163 A CB 1.905 20.900 19.000 -0.009 0.000 1.320 163 A HN 1.774 nan 8.150 nan 0.000 0.419 164 G N -1.115 107.694 108.800 0.015 0.000 2.733 164 G HA2 0.678 4.636 3.960 -0.003 0.000 0.297 164 G HA3 0.678 4.636 3.960 -0.003 0.000 0.297 164 G C -2.144 172.759 174.900 0.005 0.000 1.422 164 G CA -0.359 44.751 45.100 0.016 0.000 0.942 164 G HN 1.596 nan 8.290 nan 0.000 0.510 165 L N 0.294 121.518 121.223 0.001 0.000 2.493 165 L HA 0.797 5.135 4.340 -0.003 0.000 0.265 165 L C -1.347 175.517 176.870 -0.010 0.000 0.954 165 L CA -0.625 54.208 54.840 -0.011 0.000 0.844 165 L CB 2.167 44.217 42.059 -0.016 0.000 1.302 165 L HN 0.497 nan 8.230 nan 0.000 0.405 166 E N 2.709 122.900 120.200 -0.015 0.000 2.340 166 E HA 0.722 5.070 4.350 -0.003 0.000 0.273 166 E C -1.557 175.038 176.600 -0.008 0.000 0.891 166 E CA -0.608 55.785 56.400 -0.012 0.000 0.757 166 E CB 2.267 31.954 29.700 -0.021 0.000 1.231 166 E HN 0.499 nan 8.360 nan 0.000 0.439 167 S N 1.855 117.559 115.700 0.008 0.000 2.543 167 S HA 0.289 4.757 4.470 -0.003 0.000 0.273 167 S C 0.204 174.834 174.600 0.049 0.000 1.152 167 S CA -0.487 57.728 58.200 0.026 0.000 0.910 167 S CB 0.880 64.088 63.200 0.012 0.000 1.105 167 S HN 0.421 nan 8.310 nan 0.000 0.465 168 M N 2.534 122.174 119.600 0.068 0.000 2.506 168 M HA 0.072 4.550 4.480 -0.003 0.000 0.260 168 M C 1.343 177.695 176.300 0.086 0.000 1.104 168 M CA 0.674 56.024 55.300 0.083 0.000 1.112 168 M CB -1.214 31.445 32.600 0.099 0.000 1.401 168 M HN 0.897 nan 8.290 nan 0.000 0.473 169 T N -0.048 114.561 114.554 0.091 0.000 2.849 169 T HA 0.335 4.683 4.350 -0.003 0.000 0.284 169 T C -0.012 174.781 174.700 0.156 0.000 1.004 169 T CA -0.286 61.890 62.100 0.126 0.000 1.021 169 T CB 1.455 70.397 68.868 0.124 0.000 1.013 169 T HN 0.202 nan 8.240 nan 0.000 0.527 170 T N 2.561 117.232 114.554 0.196 0.000 2.991 170 T HA 0.366 4.714 4.350 -0.003 0.000 0.303 170 T C -0.634 174.049 174.700 -0.028 0.000 1.015 170 T CA -0.860 61.295 62.100 0.091 0.000 1.007 170 T CB 1.226 70.119 68.868 0.042 0.000 1.034 170 T HN 0.713 nan 8.240 nan 0.000 0.446 171 N N 4.668 123.184 118.700 -0.306 0.000 2.401 171 N HA 0.270 5.008 4.740 -0.003 0.000 0.255 171 N C -1.727 173.511 175.510 -0.454 0.000 1.110 171 N CA -1.155 51.360 53.050 -0.892 0.000 0.949 171 N CB 0.585 38.622 38.487 -0.750 0.000 1.110 171 N HN 0.445 nan 8.380 nan 0.000 0.490 186 F N 2.797 122.761 119.950 0.023 0.000 2.171 186 F HA -0.067 4.458 4.527 -0.004 0.000 0.300 186 F C 2.053 177.872 175.800 0.032 0.000 1.090 186 F CA 1.836 59.852 58.000 0.027 0.000 1.293 186 F CB 0.007 39.023 39.000 0.028 0.000 1.013 186 F HN 0.093 nan 8.300 nan 0.000 0.486 187 A N -0.274 122.625 122.820 0.131 0.000 1.873 187 A HA -0.250 4.068 4.320 -0.003 0.000 0.215 187 A C 2.109 179.679 177.584 -0.023 0.000 1.186 187 A CA 1.718 53.782 52.037 0.045 0.000 0.616 187 A CB -1.023 18.029 19.000 0.087 0.000 0.823 187 A HN 0.503 nan 8.150 nan 0.000 0.442 188 Q N -0.342 119.456 119.800 -0.002 0.000 2.096 188 Q HA -0.110 4.228 4.340 -0.003 0.000 0.204 188 Q C 2.087 178.057 176.000 -0.050 0.000 0.982 188 Q CA 2.156 57.950 55.803 -0.014 0.000 0.850 188 Q CB -0.473 28.268 28.738 0.004 0.000 0.901 188 Q HN 0.597 nan 8.270 nan 0.000 0.422 189 A N -0.007 122.757 122.820 -0.092 0.000 1.902 189 A HA -0.233 4.085 4.320 -0.003 0.000 0.217 189 A C 2.039 179.528 177.584 -0.158 0.000 1.181 189 A CA 1.561 53.516 52.037 -0.136 0.000 0.623 189 A CB -0.570 18.322 19.000 -0.180 0.000 0.818 189 A HN 0.415 nan 8.150 nan 0.000 0.443 190 Q N -0.352 119.299 119.800 -0.248 0.000 2.046 190 Q HA -0.193 4.145 4.340 -0.003 0.000 0.200 190 Q C 1.981 177.943 176.000 -0.063 0.000 0.975 190 Q CA 1.722 57.413 55.803 -0.185 0.000 0.836 190 Q CB -0.799 27.791 28.738 -0.247 0.000 0.896 190 Q HN 0.783 nan 8.270 nan 0.000 0.428 191 N N 0.305 118.974 118.700 -0.052 0.000 2.132 191 N HA -0.169 4.569 4.740 -0.003 0.000 0.191 191 N C 1.582 177.089 175.510 -0.005 0.000 1.015 191 N CA 1.876 54.914 53.050 -0.020 0.000 0.864 191 N CB -0.200 38.280 38.487 -0.012 0.000 1.006 191 N HN 0.195 nan 8.380 nan 0.000 0.430 192 c N -0.967 117.634 118.600 0.003 0.000 2.522 192 c HA 0.210 4.778 4.570 -0.003 0.000 0.280 192 c C 2.586 176.725 174.090 0.082 0.000 1.303 192 c CA 0.003 56.353 56.329 0.036 0.000 1.709 192 c CB -1.136 41.393 42.510 0.032 0.000 2.071 192 c HN 0.458 nan 8.230 nan 0.000 0.492 193 L N 0.244 121.533 121.223 0.111 0.000 2.162 193 L HA 0.021 4.359 4.340 -0.003 0.000 0.205 193 L C 2.440 179.463 176.870 0.255 0.000 1.086 193 L CA 0.841 55.846 54.840 0.275 0.000 0.778 193 L CB -0.579 41.651 42.059 0.285 0.000 0.928 193 L HN 0.334 nan 8.230 nan 0.000 0.446 194 L N 0.220 121.513 121.223 0.118 0.000 1.970 194 L HA -0.166 4.172 4.340 -0.003 0.000 0.212 194 L C -0.113 176.614 176.870 -0.238 0.000 1.071 194 L CA 1.688 56.533 54.840 0.009 0.000 0.751 194 L CB -1.899 40.176 42.059 0.027 0.000 0.889 194 L HN 0.221 nan 8.230 nan 0.000 0.432 195 P HA -0.189 nan 4.420 nan 0.000 0.218 195 P C 1.628 178.784 177.300 -0.239 0.000 1.149 195 P CA 1.232 64.216 63.100 -0.194 0.000 0.817 195 P CB -0.007 31.634 31.700 -0.099 0.000 0.785 196 M N -0.083 119.413 119.600 -0.174 0.000 2.117 196 M HA -0.012 4.465 4.480 -0.003 0.000 0.262 196 M C 1.916 177.850 176.300 -0.610 0.000 1.065 196 M CA 2.202 57.389 55.300 -0.188 0.000 1.114 196 M CB -1.534 31.136 32.600 0.116 0.000 1.361 196 M HN -0.100 nan 8.290 nan 0.000 0.408 197 G N -1.231 106.938 108.800 -1.052 0.000 2.396 197 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.214 197 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.214 197 G C 1.405 175.718 174.900 -0.980 0.000 1.166 197 G CA 0.802 44.955 45.100 -1.579 0.000 0.793 197 G HN 0.387 nan 8.290 nan 0.000 0.533 198 V N 0.630 119.895 119.914 -1.082 0.000 2.332 198 V HA -0.192 3.926 4.120 -0.003 0.000 0.248 198 V C 3.024 178.876 176.094 -0.404 0.000 1.055 198 V CA 2.370 64.218 62.300 -0.754 0.000 1.038 198 V CB -0.686 30.773 31.823 -0.607 0.000 0.651 198 V HN 0.436 nan 8.190 nan 0.000 0.450 199 T N -0.877 113.465 114.554 -0.353 0.000 2.777 199 T HA -0.141 4.207 4.350 -0.003 0.000 0.266 199 T C 2.107 176.687 174.700 -0.200 0.000 1.040 199 T CA 1.884 63.847 62.100 -0.228 0.000 1.141 199 T CB -0.152 68.609 68.868 -0.178 0.000 0.868 199 T HN 0.557 nan 8.240 nan 0.000 0.444 200 S N 0.791 116.344 115.700 -0.244 0.000 2.383 200 S HA -0.059 4.409 4.470 -0.003 0.000 0.227 200 S C 1.939 176.485 174.600 -0.091 0.000 1.026 200 S CA 1.028 59.131 58.200 -0.161 0.000 0.981 200 S CB -0.290 62.819 63.200 -0.152 0.000 0.818 200 S HN 0.598 nan 8.310 nan 0.000 0.472 201 E N 1.478 121.615 120.200 -0.105 0.000 2.051 201 E HA -0.206 4.142 4.350 -0.003 0.000 0.192 201 E C 1.653 178.236 176.600 -0.028 0.000 0.991 201 E CA 1.158 57.550 56.400 -0.013 0.000 0.799 201 E CB -0.101 29.619 29.700 0.033 0.000 0.748 201 E HN 0.312 nan 8.360 nan 0.000 0.449 202 N N 0.226 118.881 118.700 -0.076 0.000 2.061 202 N HA -0.173 4.565 4.740 -0.003 0.000 0.193 202 N C 1.877 177.341 175.510 -0.077 0.000 1.030 202 N CA 1.437 54.439 53.050 -0.080 0.000 0.856 202 N CB -0.548 37.878 38.487 -0.102 0.000 1.023 202 N HN 0.063 nan 8.380 nan 0.000 0.424 203 V N 1.166 121.039 119.914 -0.069 0.000 2.407 203 V HA -0.181 3.937 4.120 -0.003 0.000 0.248 203 V C 2.354 178.496 176.094 0.080 0.000 1.055 203 V CA 1.708 63.995 62.300 -0.021 0.000 1.049 203 V CB -1.052 30.694 31.823 -0.128 0.000 0.662 203 V HN 0.327 nan 8.190 nan 0.000 0.455 204 A N -0.370 122.489 122.820 0.065 0.000 1.877 204 A HA -0.321 3.997 4.320 -0.003 0.000 0.216 204 A C 2.290 179.926 177.584 0.086 0.000 1.186 204 A CA 2.173 54.284 52.037 0.124 0.000 0.620 204 A CB -0.586 18.479 19.000 0.108 0.000 0.822 204 A HN 0.605 nan 8.150 nan 0.000 0.443 205 Q N -0.479 119.335 119.800 0.023 0.000 2.224 205 Q HA -0.206 4.132 4.340 -0.003 0.000 0.203 205 Q C 2.190 178.152 176.000 -0.065 0.000 0.970 205 Q CA 1.668 57.466 55.803 -0.008 0.000 0.865 205 Q CB -0.101 28.626 28.738 -0.019 0.000 0.922 205 Q HN 0.707 nan 8.270 nan 0.000 0.445 206 R N -0.741 119.671 120.500 -0.147 0.000 2.075 206 R HA -0.040 4.298 4.340 -0.003 0.000 0.226 206 R C 0.898 176.960 176.300 -0.396 0.000 1.114 206 R CA 1.354 57.239 56.100 -0.359 0.000 0.972 206 R CB -0.154 29.780 30.300 -0.610 0.000 0.869 206 R HN 0.242 nan 8.270 nan 0.000 0.437 207 F N 0.277 120.269 119.950 0.070 0.000 2.639 207 F HA 0.382 4.907 4.527 -0.003 0.000 0.300 207 F C 1.067 176.918 175.800 0.086 0.000 1.109 207 F CA 0.230 58.297 58.000 0.112 0.000 1.335 207 F CB 1.289 40.442 39.000 0.256 0.000 1.014 207 F HN 0.385 nan 8.300 nan 0.000 0.537 208 G N 0.800 109.699 108.800 0.165 0.000 2.147 208 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.244 208 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.244 208 G C -0.079 174.890 174.900 0.114 0.000 1.005 208 G CA -0.016 45.151 45.100 0.112 0.000 0.713 208 G HN 0.135 nan 8.290 nan 0.000 0.515 209 V N 2.017 122.020 119.914 0.149 0.000 2.405 209 V HA 0.506 4.624 4.120 -0.003 0.000 0.264 209 V C 1.119 177.275 176.094 0.102 0.000 1.048 209 V CA 0.220 62.598 62.300 0.130 0.000 0.966 209 V CB 0.894 32.824 31.823 0.177 0.000 1.015 209 V HN 0.856 nan 8.190 nan 0.000 0.477 210 S N 4.791 120.540 115.700 0.082 0.000 2.672 210 S HA 0.458 4.926 4.470 -0.003 0.000 0.276 210 S C 0.988 175.633 174.600 0.075 0.000 1.207 210 S CA -0.649 57.593 58.200 0.069 0.000 1.002 210 S CB 1.696 64.928 63.200 0.054 0.000 0.998 210 S HN 0.642 nan 8.310 nan 0.000 0.542 211 R N 1.034 121.573 120.500 0.065 0.000 2.103 211 R HA -0.171 4.167 4.340 -0.003 0.000 0.242 211 R C 2.008 178.345 176.300 0.062 0.000 1.142 211 R CA 2.219 58.358 56.100 0.065 0.000 0.960 211 R CB -1.227 29.103 30.300 0.051 0.000 0.858 211 R HN 0.807 nan 8.270 nan 0.000 0.439 212 Q N 0.048 119.880 119.800 0.053 0.000 2.084 212 Q HA -0.115 4.223 4.340 -0.003 0.000 0.202 212 Q C 2.018 178.053 176.000 0.057 0.000 0.978 212 Q CA 2.027 57.859 55.803 0.048 0.000 0.844 212 Q CB -0.199 28.562 28.738 0.039 0.000 0.898 212 Q HN 0.592 nan 8.270 nan 0.000 0.426 213 E N 0.133 120.371 120.200 0.064 0.000 2.208 213 E HA -0.181 4.167 4.350 -0.003 0.000 0.193 213 E C 1.816 178.476 176.600 0.100 0.000 0.988 213 E CA 0.616 57.060 56.400 0.073 0.000 0.828 213 E CB 0.178 29.918 29.700 0.065 0.000 0.763 213 E HN 0.417 nan 8.360 nan 0.000 0.478 214 Q N 0.161 120.026 119.800 0.107 0.000 2.083 214 Q HA -0.142 4.196 4.340 -0.003 0.000 0.198 214 Q C 1.667 177.735 176.000 0.113 0.000 0.969 214 Q CA 1.329 57.211 55.803 0.131 0.000 0.838 214 Q CB 0.097 28.915 28.738 0.133 0.000 0.900 214 Q HN 0.242 nan 8.270 nan 0.000 0.436 215 D N 0.415 120.867 120.400 0.088 0.000 2.117 215 D HA -0.171 4.467 4.640 -0.003 0.000 0.198 215 D C 1.868 178.212 176.300 0.074 0.000 0.982 215 D CA 1.028 55.072 54.000 0.072 0.000 0.828 215 D CB -0.153 40.679 40.800 0.054 0.000 0.967 215 D HN 0.072 nan 8.370 nan 0.000 0.464 216 Q N 0.939 120.783 119.800 0.073 0.000 2.112 216 Q HA -0.123 4.215 4.340 -0.003 0.000 0.206 216 Q C 1.883 177.938 176.000 0.090 0.000 0.987 216 Q CA 2.072 57.919 55.803 0.073 0.000 0.858 216 Q CB -0.575 28.203 28.738 0.067 0.000 0.905 216 Q HN 0.214 nan 8.270 nan 0.000 0.420 217 A N -0.105 122.785 122.820 0.116 0.000 1.933 217 A HA -0.019 4.299 4.320 -0.003 0.000 0.218 217 A C 2.241 179.863 177.584 0.064 0.000 1.175 217 A CA 1.827 53.946 52.037 0.137 0.000 0.628 217 A CB -0.997 18.147 19.000 0.240 0.000 0.814 217 A HN 0.513 nan 8.150 nan 0.000 0.444 218 A N -0.643 122.222 122.820 0.076 0.000 1.929 218 A HA 0.085 4.403 4.320 -0.003 0.000 0.216 218 A C 2.200 179.887 177.584 0.172 0.000 1.176 218 A CA 1.511 53.608 52.037 0.100 0.000 0.628 218 A CB -0.806 18.267 19.000 0.121 0.000 0.816 218 A HN 0.333 nan 8.150 nan 0.000 0.444 219 V N 0.807 120.792 119.914 0.118 0.000 2.255 219 V HA -0.273 3.845 4.120 -0.003 0.000 0.247 219 V C 2.202 178.356 176.094 0.100 0.000 1.051 219 V CA 2.425 64.787 62.300 0.103 0.000 1.018 219 V CB -0.842 31.019 31.823 0.062 0.000 0.641 219 V HN 0.491 nan 8.190 nan 0.000 0.445 220 D N -0.457 119.988 120.400 0.075 0.000 2.149 220 D HA -0.152 4.486 4.640 -0.003 0.000 0.198 220 D C 2.410 178.729 176.300 0.031 0.000 0.990 220 D CA 1.753 55.787 54.000 0.057 0.000 0.839 220 D CB -0.293 40.548 40.800 0.069 0.000 0.948 220 D HN 0.394 nan 8.370 nan 0.000 0.460 221 S N -0.903 114.792 115.700 -0.008 0.000 2.355 221 S HA -0.146 4.322 4.470 -0.003 0.000 0.222 221 S C 1.817 176.354 174.600 -0.105 0.000 1.031 221 S CA 0.821 58.959 58.200 -0.103 0.000 0.993 221 S CB -0.187 62.883 63.200 -0.217 0.000 0.859 221 S HN 0.342 nan 8.310 nan 0.000 0.453 222 H N 0.563 119.628 119.070 -0.010 0.000 2.423 222 H HA 0.030 4.584 4.556 -0.003 0.000 0.297 222 H C 2.473 177.808 175.328 0.013 0.000 1.075 222 H CA 1.301 57.351 56.048 0.003 0.000 1.342 222 H CB -0.140 29.621 29.762 -0.002 0.000 1.395 222 H HN 0.367 nan 8.280 nan 0.000 0.530 223 R N 1.506 122.076 120.500 0.118 0.000 2.073 223 R HA -0.084 4.254 4.340 -0.003 0.000 0.229 223 R C 1.968 178.294 176.300 0.044 0.000 1.120 223 R CA 1.099 57.242 56.100 0.071 0.000 0.967 223 R CB 0.161 30.494 30.300 0.055 0.000 0.862 223 R HN 0.209 nan 8.270 nan 0.000 0.436 224 K N -0.243 120.176 120.400 0.032 0.000 2.155 224 K HA -0.022 4.296 4.320 -0.003 0.000 0.203 224 K C 2.002 178.611 176.600 0.015 0.000 1.052 224 K CA 1.154 57.450 56.287 0.014 0.000 0.948 224 K CB 0.011 32.519 32.500 0.014 0.000 0.728 224 K HN 0.184 nan 8.250 nan 0.000 0.448 225 A N 1.432 124.281 122.820 0.049 0.000 1.929 225 A HA 0.010 4.328 4.320 -0.003 0.000 0.216 225 A C 2.337 179.995 177.584 0.124 0.000 1.176 225 A CA 1.450 53.563 52.037 0.127 0.000 0.628 225 A CB -0.465 18.597 19.000 0.102 0.000 0.816 225 A HN 0.287 nan 8.150 nan 0.000 0.444 226 A N 0.142 123.013 122.820 0.085 0.000 1.877 226 A HA 0.171 4.489 4.320 -0.003 0.000 0.216 226 A C 2.516 180.117 177.584 0.028 0.000 1.186 226 A CA 2.052 54.130 52.037 0.069 0.000 0.620 226 A CB -1.094 17.945 19.000 0.065 0.000 0.822 226 A HN 1.025 nan 8.150 nan 0.000 0.443 227 A N -0.112 122.711 122.820 0.005 0.000 1.908 227 A HA 0.115 4.433 4.320 -0.003 0.000 0.218 227 A C 2.513 180.051 177.584 -0.077 0.000 1.181 227 A CA 2.293 54.314 52.037 -0.027 0.000 0.627 227 A CB -1.061 17.924 19.000 -0.026 0.000 0.818 227 A HN 1.069 nan 8.150 nan 0.000 0.445 228 A N -0.991 121.749 122.820 -0.133 0.000 1.858 228 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 228 A C 2.330 179.735 177.584 -0.298 0.000 1.190 228 A CA 2.378 54.211 52.037 -0.340 0.000 0.617 228 A CB -1.408 17.193 19.000 -0.665 0.000 0.827 228 A HN 0.433 nan 8.150 nan 0.000 0.443 229 T N 0.427 114.936 114.554 -0.074 0.000 2.684 229 T HA -0.071 4.277 4.350 -0.003 0.000 0.267 229 T C 2.160 176.874 174.700 0.023 0.000 1.036 229 T CA 1.747 63.904 62.100 0.094 0.000 1.148 229 T CB -0.478 68.501 68.868 0.185 0.000 0.863 229 T HN 0.607 nan 8.240 nan 0.000 0.436 230 A N 1.027 123.847 122.820 0.000 0.000 2.015 230 A HA 0.300 4.618 4.320 -0.003 0.000 0.219 230 A C 2.355 179.924 177.584 -0.024 0.000 1.163 230 A CA 1.488 53.521 52.037 -0.005 0.000 0.646 230 A CB -0.624 18.374 19.000 -0.004 0.000 0.806 230 A HN 0.506 nan 8.150 nan 0.000 0.448 231 A N -1.888 120.901 122.820 -0.053 0.000 2.275 231 A HA 0.437 4.755 4.320 -0.003 0.000 0.212 231 A C 1.691 179.237 177.584 -0.063 0.000 1.201 231 A CA 1.061 53.062 52.037 -0.060 0.000 0.843 231 A CB -0.799 18.153 19.000 -0.080 0.000 0.873 231 A HN 1.806 nan 8.150 nan 0.000 0.492 232 G N -0.144 108.622 108.800 -0.057 0.000 2.143 232 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.248 232 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.248 232 G C 0.827 175.685 174.900 -0.071 0.000 0.991 232 G CA 0.823 45.900 45.100 -0.039 0.000 0.689 232 G HN 0.528 nan 8.290 nan 0.000 0.522 233 K N -0.997 119.299 120.400 -0.172 0.000 2.365 233 K HA 0.236 4.554 4.320 -0.003 0.000 0.199 233 K C 1.565 178.032 176.600 -0.222 0.000 1.045 233 K CA 0.750 56.891 56.287 -0.243 0.000 0.962 233 K CB -0.075 32.203 32.500 -0.370 0.000 0.759 233 K HN 0.534 nan 8.250 nan 0.000 0.469 234 F N 0.530 120.459 119.950 -0.034 0.000 2.765 234 F HA 0.093 4.618 4.527 -0.004 0.000 0.302 234 F C 1.648 177.411 175.800 -0.062 0.000 1.111 234 F CA -0.116 57.856 58.000 -0.047 0.000 1.359 234 F CB 0.336 39.318 39.000 -0.030 0.000 1.097 234 F HN -0.126 nan 8.300 nan 0.000 0.577 235 K N 0.382 120.838 120.400 0.094 0.000 2.097 235 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 235 K C 1.220 177.820 176.600 0.001 0.000 1.049 235 K CA 1.514 57.828 56.287 0.045 0.000 0.933 235 K CB -0.144 32.370 32.500 0.023 0.000 0.717 235 K HN 0.132 nan 8.250 nan 0.000 0.442 236 D N 0.785 121.148 120.400 -0.063 0.000 2.097 236 D HA -0.172 4.466 4.640 -0.003 0.000 0.197 236 D C 1.952 178.050 176.300 -0.337 0.000 0.984 236 D CA 1.352 55.250 54.000 -0.170 0.000 0.826 236 D CB -0.041 40.633 40.800 -0.209 0.000 0.973 236 D HN 0.441 nan 8.370 nan 0.000 0.460 237 E N 0.255 120.194 120.200 -0.435 0.000 2.112 237 E HA -0.063 4.285 4.350 -0.003 0.000 0.190 237 E C 0.782 177.430 176.600 0.080 0.000 0.979 237 E CA 0.218 56.415 56.400 -0.338 0.000 0.814 237 E CB -0.026 29.552 29.700 -0.203 0.000 0.762 237 E HN 0.204 nan 8.360 nan 0.000 0.460 238 I N 2.478 123.082 120.570 0.056 0.000 2.556 238 I HA 0.019 4.187 4.170 -0.003 0.000 0.284 238 I C -0.009 176.143 176.117 0.058 0.000 1.114 238 I CA -0.382 60.953 61.300 0.059 0.000 1.418 238 I CB 0.815 38.834 38.000 0.032 0.000 1.394 238 I HN 0.150 nan 8.210 nan 0.000 0.552 239 I N 9.024 129.618 120.570 0.040 0.000 2.307 239 I HA 0.310 4.478 4.170 -0.003 0.000 0.289 239 I C -2.162 173.967 176.117 0.020 0.000 1.021 239 I CA -2.636 58.656 61.300 -0.014 0.000 1.224 239 I CB 0.538 38.505 38.000 -0.057 0.000 1.376 239 I HN 0.169 nan 8.210 nan 0.000 0.470 240 P HA 0.083 nan 4.420 nan 0.000 0.268 240 P C -0.399 176.933 177.300 0.054 0.000 1.205 240 P CA -0.082 63.043 63.100 0.042 0.000 0.771 240 P CB 0.724 32.436 31.700 0.021 0.000 0.858 241 V N 3.624 123.604 119.914 0.111 0.000 2.328 241 V HA 0.195 4.313 4.120 -0.003 0.000 0.278 241 V C 0.423 176.574 176.094 0.095 0.000 1.021 241 V CA -0.694 61.674 62.300 0.113 0.000 0.838 241 V CB 0.854 32.800 31.823 0.206 0.000 0.999 241 V HN 0.431 nan 8.190 nan 0.000 0.447 242 K N 3.973 124.398 120.400 0.040 0.000 2.363 242 K HA 0.451 4.769 4.320 -0.003 0.000 0.289 242 K C -0.233 176.381 176.600 0.023 0.000 1.063 242 K CA 0.532 56.834 56.287 0.025 0.000 0.967 242 K CB 0.798 33.302 32.500 0.007 0.000 0.987 242 K HN 0.741 nan 8.250 nan 0.000 0.473 243 T N 2.513 117.087 114.554 0.034 0.000 2.681 243 T HA 0.656 5.004 4.350 -0.003 0.000 0.296 243 T C -1.719 172.984 174.700 0.006 0.000 1.157 243 T CA -0.926 61.188 62.100 0.023 0.000 1.025 243 T CB 0.690 69.604 68.868 0.077 0.000 1.441 243 T HN 0.642 nan 8.240 nan 0.000 0.504 244 K N 0.993 121.385 120.400 -0.013 0.000 2.318 244 K HA 0.850 5.168 4.320 -0.003 0.000 0.249 244 K C -1.624 174.960 176.600 -0.027 0.000 0.942 244 K CA -0.927 55.346 56.287 -0.022 0.000 0.808 244 K CB 1.728 34.209 32.500 -0.031 0.000 1.189 244 K HN 0.362 nan 8.250 nan 0.000 0.428 245 L N 1.618 122.826 121.223 -0.025 0.000 2.406 245 L HA 0.440 4.778 4.340 -0.003 0.000 0.272 245 L C -1.521 175.333 176.870 -0.028 0.000 0.980 245 L CA -0.835 53.988 54.840 -0.029 0.000 0.831 245 L CB 2.285 44.326 42.059 -0.030 0.000 1.253 245 L HN 0.588 nan 8.230 nan 0.000 0.406 246 V N 4.089 123.985 119.914 -0.030 0.000 2.427 246 V HA 0.174 4.292 4.120 -0.003 0.000 0.268 246 V C 0.007 176.087 176.094 -0.023 0.000 1.046 246 V CA -0.500 61.786 62.300 -0.024 0.000 0.970 246 V CB 0.888 32.697 31.823 -0.024 0.000 1.001 246 V HN 0.765 nan 8.190 nan 0.000 0.476 247 D N 7.673 128.061 120.400 -0.020 0.000 2.401 247 D HA 0.140 4.778 4.640 -0.003 0.000 0.254 247 D C -1.446 174.844 176.300 -0.017 0.000 1.192 247 D CA -1.789 52.199 54.000 -0.019 0.000 0.885 247 D CB 1.765 42.555 40.800 -0.017 0.000 1.147 247 D HN 0.231 nan 8.370 nan 0.000 0.478 248 P HA -0.111 nan 4.420 nan 0.000 0.219 248 P C 1.042 178.334 177.300 -0.014 0.000 1.146 248 P CA 1.055 64.145 63.100 -0.016 0.000 0.808 248 P CB 0.288 31.977 31.700 -0.018 0.000 0.779 249 K N -0.794 119.598 120.400 -0.014 0.000 2.076 249 K HA -0.047 4.271 4.320 -0.003 0.000 0.204 249 K C 1.793 178.387 176.600 -0.010 0.000 1.051 249 K CA 1.871 58.151 56.287 -0.012 0.000 0.949 249 K CB -0.099 32.394 32.500 -0.012 0.000 0.726 249 K HN 0.210 nan 8.250 nan 0.000 0.443 250 T N -4.855 109.693 114.554 -0.010 0.000 2.969 250 T HA 0.220 4.568 4.350 -0.003 0.000 0.250 250 T C 1.239 175.934 174.700 -0.008 0.000 1.021 250 T CA 0.514 62.609 62.100 -0.009 0.000 1.003 250 T CB 0.908 69.770 68.868 -0.009 0.000 1.040 250 T HN 0.295 nan 8.240 nan 0.000 0.492 251 G N 1.538 110.333 108.800 -0.010 0.000 2.159 251 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.256 251 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.256 251 G C -0.456 174.438 174.900 -0.009 0.000 0.977 251 G CA 0.041 45.136 45.100 -0.009 0.000 0.652 251 G HN 0.593 nan 8.290 nan 0.000 0.531 252 D N 1.128 121.523 120.400 -0.010 0.000 2.308 252 D HA 0.361 4.999 4.640 -0.003 0.000 0.251 252 D C 0.559 176.852 176.300 -0.012 0.000 1.127 252 D CA -0.056 53.938 54.000 -0.009 0.000 0.876 252 D CB 0.759 41.554 40.800 -0.008 0.000 1.176 252 D HN 0.345 nan 8.370 nan 0.000 0.446 253 E N 1.966 122.159 120.200 -0.011 0.000 1.944 253 E HA 0.007 4.355 4.350 -0.003 0.000 0.272 253 E C -0.087 176.505 176.600 -0.013 0.000 1.195 253 E CA 0.182 56.574 56.400 -0.014 0.000 0.926 253 E CB 0.576 30.269 29.700 -0.012 0.000 1.051 253 E HN 0.125 nan 8.360 nan 0.000 0.404 254 K N 4.875 125.265 120.400 -0.015 0.000 2.293 254 K HA 0.292 4.610 4.320 -0.003 0.000 0.267 254 K C -2.561 174.031 176.600 -0.014 0.000 1.010 254 K CA -2.268 54.011 56.287 -0.014 0.000 0.875 254 K CB 1.014 33.505 32.500 -0.015 0.000 1.106 254 K HN 0.089 nan 8.250 nan 0.000 0.450 255 P HA 0.068 nan 4.420 nan 0.000 0.268 255 P C -0.818 176.477 177.300 -0.008 0.000 1.205 255 P CA -0.038 63.057 63.100 -0.009 0.000 0.771 255 P CB 0.588 32.285 31.700 -0.006 0.000 0.858 256 I N 0.954 121.522 120.570 -0.004 0.000 2.802 256 I HA 0.330 4.498 4.170 -0.003 0.000 0.298 256 I C -1.071 175.050 176.117 0.007 0.000 1.176 256 I CA -0.513 60.783 61.300 -0.006 0.000 1.025 256 I CB 2.240 40.229 38.000 -0.018 0.000 1.243 256 I HN 0.125 nan 8.210 nan 0.000 0.424 257 T N 5.859 120.413 114.554 0.001 0.000 2.821 257 T HA 0.364 4.711 4.350 -0.003 0.000 0.307 257 T C -0.452 174.247 174.700 -0.002 0.000 1.034 257 T CA -0.362 61.745 62.100 0.013 0.000 0.953 257 T CB 0.972 69.845 68.868 0.008 0.000 0.968 257 T HN 0.253 nan 8.240 nan 0.000 0.462 258 V N 3.469 123.388 119.914 0.009 0.000 2.470 258 V HA 0.201 4.319 4.120 -0.003 0.000 0.276 258 V C 0.856 176.943 176.094 -0.012 0.000 1.040 258 V CA 0.070 62.334 62.300 -0.059 0.000 1.008 258 V CB 1.049 32.747 31.823 -0.209 0.000 0.990 258 V HN 0.993 nan 8.190 nan 0.000 0.477 259 S N 2.545 118.225 115.700 -0.034 0.000 2.593 259 S HA 0.243 4.711 4.470 -0.003 0.000 0.235 259 S C 0.242 174.831 174.600 -0.018 0.000 1.059 259 S CA -0.061 58.135 58.200 -0.008 0.000 0.953 259 S CB 0.960 64.161 63.200 0.001 0.000 0.897 259 S HN 0.460 nan 8.310 nan 0.000 0.507 260 V N 3.019 122.902 119.914 -0.052 0.000 2.715 260 V HA 0.363 4.481 4.120 -0.003 0.000 0.310 260 V C -0.887 175.146 176.094 -0.100 0.000 1.054 260 V CA -1.188 61.083 62.300 -0.048 0.000 0.928 260 V CB 1.727 33.536 31.823 -0.023 0.000 1.007 260 V HN 0.216 nan 8.190 nan 0.000 0.437 261 D N 3.502 123.839 120.400 -0.105 0.000 2.342 261 D HA 0.034 4.672 4.640 -0.003 0.000 0.260 261 D C 0.454 176.702 176.300 -0.086 0.000 1.278 261 D CA 0.055 53.980 54.000 -0.125 0.000 0.910 261 D CB 1.243 41.940 40.800 -0.172 0.000 1.079 261 D HN 0.794 nan 8.370 nan 0.000 0.496 262 D N 1.494 121.828 120.400 -0.109 0.000 2.363 262 D HA -0.077 4.561 4.640 -0.003 0.000 0.220 262 D C 1.623 177.899 176.300 -0.040 0.000 0.994 262 D CA 0.056 54.005 54.000 -0.085 0.000 0.890 262 D CB -0.117 40.606 40.800 -0.129 0.000 0.906 262 D HN 0.441 nan 8.370 nan 0.000 0.530 263 G N 0.113 108.898 108.800 -0.025 0.000 2.838 263 G HA2 0.129 4.087 3.960 -0.003 0.000 0.210 263 G HA3 0.129 4.087 3.960 -0.003 0.000 0.210 263 G C 0.758 175.712 174.900 0.091 0.000 1.153 263 G CA -0.415 44.697 45.100 0.020 0.000 0.778 263 G HN 0.282 nan 8.290 nan 0.000 0.539 264 I N 1.555 122.171 120.570 0.077 0.000 2.752 264 I HA 0.085 4.253 4.170 -0.003 0.000 0.289 264 I C 0.180 176.409 176.117 0.187 0.000 1.197 264 I CA 0.293 61.698 61.300 0.176 0.000 1.432 264 I CB 0.612 38.679 38.000 0.112 0.000 1.359 264 I HN -0.110 nan 8.210 nan 0.000 0.571 265 R N 7.398 128.066 120.500 0.280 0.000 2.443 265 R HA 0.261 4.599 4.340 -0.003 0.000 0.287 265 R C -2.088 174.179 176.300 -0.055 0.000 1.425 265 R CA -1.787 54.292 56.100 -0.034 0.000 1.300 265 R CB 0.814 30.956 30.300 -0.263 0.000 1.129 265 R HN 0.328 nan 8.270 nan 0.000 0.577 266 P HA -0.107 nan 4.420 nan 0.000 0.223 266 P C 1.132 178.425 177.300 -0.013 0.000 1.144 266 P CA 1.243 64.358 63.100 0.026 0.000 0.783 266 P CB 0.269 31.985 31.700 0.028 0.000 0.771 267 T N -5.976 108.551 114.554 -0.045 0.000 3.148 267 T HA 0.027 4.375 4.350 -0.003 0.000 0.253 267 T C 0.720 175.377 174.700 -0.071 0.000 1.134 267 T CA 0.058 62.129 62.100 -0.048 0.000 1.051 267 T CB -1.393 67.448 68.868 -0.044 0.000 0.959 267 T HN -0.042 nan 8.240 nan 0.000 0.525 268 T N 4.228 118.705 114.554 -0.128 0.000 2.778 268 T HA 0.283 4.631 4.350 -0.003 0.000 0.282 268 T C 0.615 175.279 174.700 -0.059 0.000 0.983 268 T CA 0.358 62.365 62.100 -0.154 0.000 1.193 268 T CB 0.001 68.671 68.868 -0.330 0.000 0.938 268 T HN 0.715 nan 8.240 nan 0.000 0.523 269 T N 0.717 115.245 114.554 -0.043 0.000 2.910 269 T HA 0.552 4.900 4.350 -0.003 0.000 0.287 269 T C 1.364 176.061 174.700 -0.005 0.000 1.050 269 T CA -1.134 60.957 62.100 -0.014 0.000 1.011 269 T CB 1.048 69.909 68.868 -0.012 0.000 1.195 269 T HN 0.282 nan 8.240 nan 0.000 0.540 270 L N 0.450 121.677 121.223 0.007 0.000 2.201 270 L HA 0.081 4.419 4.340 -0.003 0.000 0.212 270 L C 3.054 179.928 176.870 0.006 0.000 1.105 270 L CA 1.315 56.163 54.840 0.012 0.000 0.775 270 L CB -0.803 41.267 42.059 0.018 0.000 0.913 270 L HN 0.942 nan 8.230 nan 0.000 0.440 271 A N 0.146 122.967 122.820 0.001 0.000 1.873 271 A HA -0.209 4.109 4.320 -0.003 0.000 0.215 271 A C 2.557 180.137 177.584 -0.007 0.000 1.186 271 A CA 1.883 53.919 52.037 -0.002 0.000 0.616 271 A CB -0.737 18.261 19.000 -0.003 0.000 0.823 271 A HN 0.479 nan 8.150 nan 0.000 0.442 272 S N -0.021 115.669 115.700 -0.015 0.000 2.382 272 S HA -0.080 4.388 4.470 -0.003 0.000 0.228 272 S C 1.869 176.456 174.600 -0.021 0.000 1.027 272 S CA 1.494 59.680 58.200 -0.024 0.000 0.991 272 S CB -0.674 62.502 63.200 -0.040 0.000 0.823 272 S HN 0.415 nan 8.310 nan 0.000 0.469 273 L N 1.280 122.494 121.223 -0.016 0.000 2.156 273 L HA 0.136 4.474 4.340 -0.003 0.000 0.208 273 L C 2.951 179.823 176.870 0.003 0.000 1.095 273 L CA 0.885 55.721 54.840 -0.005 0.000 0.770 273 L CB -0.963 41.100 42.059 0.007 0.000 0.914 273 L HN 0.532 nan 8.230 nan 0.000 0.439 274 G N 0.239 109.042 108.800 0.005 0.000 2.448 274 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.219 274 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.219 274 G C 1.577 176.479 174.900 0.004 0.000 1.127 274 G CA 0.375 45.480 45.100 0.008 0.000 0.766 274 G HN 0.352 nan 8.290 nan 0.000 0.552 275 K N -0.366 120.033 120.400 -0.001 0.000 2.486 275 K HA 0.215 4.533 4.320 -0.003 0.000 0.194 275 K C 0.350 176.948 176.600 -0.005 0.000 1.033 275 K CA -0.156 56.129 56.287 -0.003 0.000 1.004 275 K CB 0.100 32.596 32.500 -0.006 0.000 0.798 275 K HN 0.250 nan 8.250 nan 0.000 0.495 276 L N 1.971 123.191 121.223 -0.005 0.000 2.326 276 L HA 0.156 4.494 4.340 -0.003 0.000 0.278 276 L C 0.077 176.942 176.870 -0.008 0.000 1.092 276 L CA -0.490 54.345 54.840 -0.008 0.000 0.810 276 L CB 0.828 42.881 42.059 -0.010 0.000 1.153 276 L HN -0.061 nan 8.230 nan 0.000 0.439 277 K N 3.367 123.759 120.400 -0.013 0.000 2.237 277 K HA 0.294 4.612 4.320 -0.003 0.000 0.270 277 K C -2.281 174.302 176.600 -0.028 0.000 1.015 277 K CA -1.612 54.667 56.287 -0.013 0.000 0.949 277 K CB 0.338 32.831 32.500 -0.011 0.000 0.976 277 K HN 0.267 nan 8.250 nan 0.000 0.472 278 P HA -0.065 nan 4.420 nan 0.000 0.268 278 P C 0.238 177.488 177.300 -0.084 0.000 1.204 278 P CA -0.078 63.000 63.100 -0.037 0.000 0.768 278 P CB 0.788 32.490 31.700 0.004 0.000 0.842 279 V N 2.836 122.620 119.914 -0.217 0.000 3.354 279 V HA 0.036 4.154 4.120 -0.003 0.000 0.258 279 V C 0.801 176.699 176.094 -0.327 0.000 1.159 279 V CA 1.202 63.291 62.300 -0.352 0.000 1.125 279 V CB -0.754 30.744 31.823 -0.541 0.000 0.774 279 V HN 0.488 nan 8.190 nan 0.000 0.464 280 F N 0.536 120.509 119.950 0.039 0.000 2.532 280 F HA 0.325 4.850 4.527 -0.004 0.000 0.278 280 F C 1.220 177.027 175.800 0.012 0.000 0.975 280 F CA 0.037 58.049 58.000 0.020 0.000 1.292 280 F CB 0.350 39.350 39.000 0.000 0.000 1.112 280 F HN -0.000 nan 8.300 nan 0.000 0.703 281 K N 1.007 121.525 120.400 0.196 0.000 2.409 281 K HA 0.371 4.689 4.320 -0.003 0.000 0.252 281 K C 0.290 176.931 176.600 0.068 0.000 1.036 281 K CA -0.674 55.678 56.287 0.108 0.000 0.871 281 K CB 2.033 34.585 32.500 0.086 0.000 1.374 281 K HN -0.010 nan 8.250 nan 0.000 0.459 282 K N 0.194 120.622 120.400 0.048 0.000 1.991 282 K HA -0.186 4.132 4.320 -0.003 0.000 0.212 282 K C 0.346 176.964 176.600 0.031 0.000 1.049 282 K CA 2.174 58.481 56.287 0.033 0.000 0.932 282 K CB -0.551 31.965 32.500 0.026 0.000 0.717 282 K HN 0.713 nan 8.250 nan 0.000 0.441 283 D N 0.803 121.222 120.400 0.032 0.000 2.722 283 D HA 0.201 4.839 4.640 -0.003 0.000 0.239 283 D C 0.206 176.530 176.300 0.039 0.000 1.249 283 D CA -0.486 53.532 54.000 0.029 0.000 0.830 283 D CB 0.328 41.141 40.800 0.022 0.000 1.025 283 D HN 0.369 nan 8.370 nan 0.000 0.486 284 G N -0.481 108.351 108.800 0.053 0.000 2.507 284 G HA2 0.362 4.320 3.960 -0.003 0.000 0.271 284 G HA3 0.362 4.320 3.960 -0.003 0.000 0.271 284 G C 1.074 176.014 174.900 0.067 0.000 1.189 284 G CA -0.262 44.883 45.100 0.075 0.000 0.859 284 G HN 0.171 nan 8.290 nan 0.000 0.542 285 T N -2.125 112.478 114.554 0.082 0.000 3.051 285 T HA 0.071 4.419 4.350 -0.003 0.000 0.255 285 T C 1.139 175.892 174.700 0.089 0.000 1.085 285 T CA 0.571 62.718 62.100 0.078 0.000 1.109 285 T CB -0.115 68.802 68.868 0.082 0.000 0.921 285 T HN 0.346 nan 8.240 nan 0.000 0.488 286 T N 3.579 118.204 114.554 0.119 0.000 2.884 286 T HA 0.488 4.836 4.350 -0.003 0.000 0.298 286 T C 0.418 175.114 174.700 -0.006 0.000 0.998 286 T CA -0.203 61.970 62.100 0.121 0.000 1.124 286 T CB 1.125 70.148 68.868 0.258 0.000 0.931 286 T HN 0.673 nan 8.240 nan 0.000 0.531 287 T N -1.041 113.515 114.554 0.002 0.000 2.858 287 T HA 0.688 5.036 4.350 -0.003 0.000 0.285 287 T C 1.376 176.051 174.700 -0.043 0.000 1.052 287 T CA -0.419 61.654 62.100 -0.045 0.000 1.009 287 T CB 1.293 70.155 68.868 -0.009 0.000 1.241 287 T HN 0.380 nan 8.240 nan 0.000 0.542 288 A N -0.318 122.474 122.820 -0.047 0.000 2.119 288 A HA 0.340 4.658 4.320 -0.003 0.000 0.217 288 A C 2.102 179.687 177.584 0.001 0.000 1.153 288 A CA 1.351 53.372 52.037 -0.026 0.000 0.692 288 A CB -1.273 17.714 19.000 -0.021 0.000 0.799 288 A HN 1.088 nan 8.150 nan 0.000 0.458 289 G N 0.514 109.319 108.800 0.009 0.000 2.595 289 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.213 289 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.213 289 G C 0.850 175.783 174.900 0.055 0.000 1.141 289 G CA 0.683 45.800 45.100 0.029 0.000 0.806 289 G HN 0.718 nan 8.290 nan 0.000 0.530 290 N N 0.371 119.104 118.700 0.055 0.000 2.320 290 N HA 0.179 4.917 4.740 -0.003 0.000 0.237 290 N C 0.124 175.684 175.510 0.083 0.000 1.129 290 N CA 0.056 53.152 53.050 0.077 0.000 0.854 290 N CB 0.396 38.941 38.487 0.096 0.000 1.083 290 N HN 0.213 nan 8.380 nan 0.000 0.504 291 S N -2.150 113.565 115.700 0.026 0.000 2.661 291 S HA 0.712 5.180 4.470 -0.003 0.000 0.285 291 S C -0.706 173.799 174.600 -0.158 0.000 1.138 291 S CA -0.847 57.295 58.200 -0.097 0.000 0.855 291 S CB 1.322 64.496 63.200 -0.045 0.000 1.136 291 S HN 0.017 nan 8.310 nan 0.000 0.484 292 S N 0.735 116.260 115.700 -0.292 0.000 2.617 292 S HA 0.508 4.976 4.470 -0.003 0.000 0.283 292 S C -0.514 174.029 174.600 -0.095 0.000 1.189 292 S CA -0.709 57.392 58.200 -0.166 0.000 1.036 292 S CB 0.932 64.027 63.200 -0.176 0.000 1.014 292 S HN 0.697 nan 8.310 nan 0.000 0.522 293 Q N 0.960 120.748 119.800 -0.021 0.000 2.235 293 Q HA 0.480 4.818 4.340 -0.003 0.000 0.256 293 Q C -0.772 175.242 176.000 0.025 0.000 0.951 293 Q CA -0.659 55.150 55.803 0.010 0.000 0.890 293 Q CB 1.285 30.038 28.738 0.026 0.000 1.279 293 Q HN 0.481 nan 8.270 nan 0.000 0.444 294 V N 2.077 122.000 119.914 0.016 0.000 2.694 294 V HA 0.073 4.191 4.120 -0.003 0.000 0.306 294 V C -0.127 175.981 176.094 0.023 0.000 1.054 294 V CA 0.521 62.815 62.300 -0.009 0.000 1.161 294 V CB 0.782 32.600 31.823 -0.009 0.000 0.916 294 V HN 0.704 nan 8.190 nan 0.000 0.490 295 S N 2.412 118.121 115.700 0.014 0.000 2.548 295 S HA 0.446 4.914 4.470 -0.003 0.000 0.286 295 S C -1.062 173.574 174.600 0.059 0.000 1.098 295 S CA -0.840 57.387 58.200 0.044 0.000 0.930 295 S CB 1.694 64.918 63.200 0.040 0.000 1.070 295 S HN 0.791 nan 8.310 nan 0.000 0.480 296 D N 1.326 121.797 120.400 0.118 0.000 2.225 296 D HA 0.695 5.332 4.640 -0.003 0.000 0.248 296 D C 0.437 176.832 176.300 0.158 0.000 1.096 296 D CA 0.371 54.452 54.000 0.134 0.000 0.863 296 D CB 1.478 42.405 40.800 0.212 0.000 1.156 296 D HN 0.752 nan 8.370 nan 0.000 0.450 297 G N -0.458 108.361 108.800 0.032 0.000 2.320 297 G HA2 0.617 4.575 3.960 -0.003 0.000 0.296 297 G HA3 0.617 4.575 3.960 -0.003 0.000 0.296 297 G C -1.945 172.932 174.900 -0.038 0.000 1.306 297 G CA -0.231 44.865 45.100 -0.006 0.000 0.836 297 G HN 0.604 nan 8.290 nan 0.000 0.517 298 A N -1.497 121.303 122.820 -0.034 0.000 2.539 298 A HA 1.033 5.351 4.320 -0.003 0.000 0.296 298 A C -0.111 177.476 177.584 0.005 0.000 1.073 298 A CA 0.116 52.139 52.037 -0.024 0.000 0.700 298 A CB 1.875 20.846 19.000 -0.048 0.000 1.296 298 A HN 2.340 nan 8.150 nan 0.000 0.405 299 G N -0.837 107.972 108.800 0.015 0.000 2.659 299 G HA2 0.855 4.813 3.960 -0.003 0.000 0.296 299 G HA3 0.855 4.813 3.960 -0.003 0.000 0.296 299 G C -0.926 173.994 174.900 0.033 0.000 1.369 299 G CA 0.102 45.221 45.100 0.030 0.000 0.937 299 G HN 1.980 nan 8.290 nan 0.000 0.485 300 A N 0.230 123.080 122.820 0.051 0.000 2.517 300 A HA 0.759 5.077 4.320 -0.003 0.000 0.297 300 A C -1.361 176.256 177.584 0.055 0.000 1.050 300 A CA -0.524 51.543 52.037 0.050 0.000 0.694 300 A CB 1.945 20.980 19.000 0.058 0.000 1.277 300 A HN 1.410 nan 8.150 nan 0.000 0.400 301 V N 2.490 122.427 119.914 0.039 0.000 2.483 301 V HA 0.469 4.587 4.120 -0.003 0.000 0.297 301 V C -0.697 175.427 176.094 0.049 0.000 1.027 301 V CA -0.469 61.846 62.300 0.026 0.000 0.855 301 V CB 1.412 33.234 31.823 -0.002 0.000 0.995 301 V HN 0.852 nan 8.190 nan 0.000 0.424 302 L N 6.872 128.130 121.223 0.058 0.000 2.261 302 L HA 0.610 4.948 4.340 -0.003 0.000 0.289 302 L C -0.700 176.212 176.870 0.071 0.000 1.059 302 L CA 0.388 55.273 54.840 0.075 0.000 0.816 302 L CB 0.599 42.713 42.059 0.092 0.000 1.191 302 L HN 0.530 nan 8.230 nan 0.000 0.431 303 L N 6.720 127.995 121.223 0.087 0.000 2.331 303 L HA 0.755 5.093 4.340 -0.003 0.000 0.275 303 L C 0.050 176.979 176.870 0.099 0.000 1.022 303 L CA -0.228 54.668 54.840 0.094 0.000 0.812 303 L CB 1.711 43.833 42.059 0.106 0.000 1.257 303 L HN 0.765 nan 8.230 nan 0.000 0.435 304 M N -0.483 119.166 119.600 0.082 0.000 2.682 304 M HA 0.519 4.997 4.480 -0.003 0.000 0.272 304 M C -1.084 175.249 176.300 0.055 0.000 1.232 304 M CA -1.039 54.310 55.300 0.081 0.000 0.849 304 M CB 1.804 34.452 32.600 0.081 0.000 1.695 304 M HN 0.204 nan 8.290 nan 0.000 0.481 305 K N 1.118 121.547 120.400 0.049 0.000 2.451 305 K HA 0.078 4.396 4.320 -0.003 0.000 0.280 305 K C 1.013 177.634 176.600 0.034 0.000 1.020 305 K CA 0.177 56.482 56.287 0.030 0.000 1.008 305 K CB 0.790 33.306 32.500 0.026 0.000 0.917 305 K HN 0.768 nan 8.250 nan 0.000 0.478 306 R N 2.138 122.656 120.500 0.030 0.000 2.170 306 R HA -0.180 4.158 4.340 -0.003 0.000 0.242 306 R C 1.480 177.797 176.300 0.028 0.000 1.145 306 R CA 2.320 58.439 56.100 0.032 0.000 0.984 306 R CB -0.024 30.295 30.300 0.033 0.000 0.869 306 R HN 0.743 nan 8.270 nan 0.000 0.455 307 S N -0.489 115.227 115.700 0.025 0.000 2.395 307 S HA -0.077 4.390 4.470 -0.003 0.000 0.225 307 S C 1.989 176.605 174.600 0.026 0.000 1.027 307 S CA 0.756 58.970 58.200 0.023 0.000 0.965 307 S CB -0.384 62.828 63.200 0.020 0.000 0.812 307 S HN 0.214 nan 8.310 nan 0.000 0.482 308 V N 2.156 122.090 119.914 0.032 0.000 2.515 308 V HA 0.031 4.149 4.120 -0.003 0.000 0.250 308 V C 2.623 178.738 176.094 0.035 0.000 1.058 308 V CA 1.684 64.006 62.300 0.036 0.000 1.064 308 V CB -1.001 30.850 31.823 0.047 0.000 0.675 308 V HN 0.566 nan 8.190 nan 0.000 0.461 309 A N -0.466 122.375 122.820 0.035 0.000 1.930 309 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 309 A C 2.277 179.876 177.584 0.026 0.000 1.175 309 A CA 2.198 54.255 52.037 0.033 0.000 0.627 309 A CB -0.537 18.484 19.000 0.034 0.000 0.815 309 A HN 0.604 nan 8.150 nan 0.000 0.443 310 M N -0.948 118.666 119.600 0.024 0.000 2.077 310 M HA -0.184 4.294 4.480 -0.003 0.000 0.261 310 M C 2.470 178.781 176.300 0.018 0.000 1.070 310 M CA 2.022 57.334 55.300 0.020 0.000 1.125 310 M CB -0.236 32.375 32.600 0.019 0.000 1.339 310 M HN 0.600 nan 8.290 nan 0.000 0.409 311 Q N 0.702 120.514 119.800 0.020 0.000 2.152 311 Q HA -0.256 4.082 4.340 -0.003 0.000 0.206 311 Q C 1.396 177.407 176.000 0.018 0.000 0.985 311 Q CA 1.836 57.650 55.803 0.018 0.000 0.863 311 Q CB -0.140 28.610 28.738 0.020 0.000 0.904 311 Q HN 0.503 nan 8.270 nan 0.000 0.422 312 K N -1.179 119.234 120.400 0.021 0.000 2.400 312 K HA 0.067 4.385 4.320 -0.003 0.000 0.194 312 K C 0.712 177.322 176.600 0.018 0.000 1.033 312 K CA 0.532 56.831 56.287 0.020 0.000 1.021 312 K CB 0.159 32.674 32.500 0.025 0.000 0.808 312 K HN 0.451 nan 8.250 nan 0.000 0.505 313 G N 1.598 110.408 108.800 0.017 0.000 2.198 313 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.257 313 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.257 313 G C -0.305 174.606 174.900 0.017 0.000 1.042 313 G CA -0.193 44.916 45.100 0.015 0.000 0.791 313 G HN 0.147 nan 8.290 nan 0.000 0.502 314 L N 0.466 121.701 121.223 0.020 0.000 2.272 314 L HA 0.390 4.728 4.340 -0.003 0.000 0.289 314 L C -1.802 175.080 176.870 0.019 0.000 1.032 314 L CA -2.113 52.740 54.840 0.023 0.000 0.810 314 L CB 1.474 43.551 42.059 0.029 0.000 1.205 314 L HN -0.089 nan 8.230 nan 0.000 0.422 315 P HA 0.028 nan 4.420 nan 0.000 0.267 315 P C -0.533 176.770 177.300 0.005 0.000 1.209 315 P CA -0.189 62.917 63.100 0.010 0.000 0.763 315 P CB 0.624 32.330 31.700 0.011 0.000 0.816 316 V N 5.338 125.252 119.914 0.000 0.000 2.408 316 V HA -0.007 4.111 4.120 -0.003 0.000 0.267 316 V C 1.535 177.611 176.094 -0.029 0.000 1.047 316 V CA 0.010 62.308 62.300 -0.004 0.000 0.937 316 V CB 0.808 32.636 31.823 0.008 0.000 0.999 316 V HN 0.534 nan 8.190 nan 0.000 0.472 317 L N 5.252 126.443 121.223 -0.055 0.000 2.156 317 L HA 0.403 4.741 4.340 -0.003 0.000 0.208 317 L C 0.940 177.743 176.870 -0.111 0.000 1.095 317 L CA 1.781 56.550 54.840 -0.118 0.000 0.770 317 L CB -0.282 41.656 42.059 -0.201 0.000 0.914 317 L HN 0.764 nan 8.230 nan 0.000 0.439 318 G N -2.241 106.526 108.800 -0.054 0.000 2.632 318 G HA2 0.510 4.468 3.960 -0.003 0.000 0.292 318 G HA3 0.510 4.468 3.960 -0.003 0.000 0.292 318 G C -2.082 172.877 174.900 0.098 0.000 1.465 318 G CA -0.368 44.732 45.100 -0.000 0.000 0.824 318 G HN -0.154 nan 8.290 nan 0.000 0.509 319 V N 1.283 121.301 119.914 0.174 0.000 2.409 319 V HA 0.421 4.538 4.120 -0.003 0.000 0.291 319 V C -0.477 175.822 176.094 0.342 0.000 1.020 319 V CA -0.617 61.811 62.300 0.212 0.000 0.848 319 V CB 1.499 33.415 31.823 0.155 0.000 0.990 319 V HN 0.676 nan 8.190 nan 0.000 0.430 320 F N 5.321 125.351 119.950 0.133 0.000 2.438 320 F HA 0.337 4.862 4.527 -0.004 0.000 0.360 320 F C 1.364 177.222 175.800 0.096 0.000 1.118 320 F CA -0.459 57.534 58.000 -0.011 0.000 1.164 320 F CB 0.555 39.462 39.000 -0.154 0.000 1.131 320 F HN 0.543 nan 8.300 nan 0.000 0.527 321 R N 2.041 122.796 120.500 0.425 0.000 2.087 321 R HA 0.126 4.464 4.340 -0.003 0.000 0.213 321 R C 0.268 176.648 176.300 0.132 0.000 1.137 321 R CA 1.037 57.285 56.100 0.247 0.000 1.022 321 R CB 0.055 30.462 30.300 0.178 0.000 0.920 321 R HN 0.660 nan 8.270 nan 0.000 0.451 322 T N -2.417 112.208 114.554 0.119 0.000 2.868 322 T HA 0.564 4.912 4.350 -0.003 0.000 0.306 322 T C -1.114 173.660 174.700 0.123 0.000 1.224 322 T CA -0.742 61.311 62.100 -0.078 0.000 1.012 322 T CB 2.119 70.927 68.868 -0.099 0.000 1.221 322 T HN 0.017 nan 8.240 nan 0.000 0.499 323 F N 1.204 121.051 119.950 -0.171 0.000 2.556 323 F HA 0.793 5.319 4.527 -0.003 0.000 0.314 323 F C -1.044 174.732 175.800 -0.040 0.000 1.106 323 F CA -0.673 57.336 58.000 0.014 0.000 0.911 323 F CB 1.661 40.715 39.000 0.088 0.000 1.190 323 F HN 1.098 nan 8.300 nan 0.000 0.448 324 A N 4.037 126.400 122.820 -0.763 0.000 2.371 324 A HA 0.933 5.250 4.320 -0.003 0.000 0.311 324 A C -1.588 175.455 177.584 -0.902 0.000 1.068 324 A CA -0.299 51.352 52.037 -0.643 0.000 0.744 324 A CB 1.169 19.985 19.000 -0.307 0.000 1.239 324 A HN 1.374 nan 8.150 nan 0.000 0.435 325 A N 1.206 123.727 122.820 -0.498 0.000 2.342 325 A HA 0.797 5.115 4.320 -0.003 0.000 0.323 325 A C -0.353 177.144 177.584 -0.145 0.000 1.125 325 A CA -0.239 51.659 52.037 -0.231 0.000 0.785 325 A CB 1.169 20.206 19.000 0.062 0.000 1.221 325 A HN 2.175 nan 8.150 nan 0.000 0.463 326 V N -0.171 119.623 119.914 -0.201 0.000 2.789 326 V HA 0.916 5.034 4.120 -0.003 0.000 0.311 326 V C 0.249 176.046 176.094 -0.494 0.000 1.073 326 V CA -0.218 61.866 62.300 -0.359 0.000 0.921 326 V CB 1.327 32.999 31.823 -0.251 0.000 1.009 326 V HN 1.375 nan 8.190 nan 0.000 0.426 327 G N 2.383 110.562 108.800 -1.035 0.000 2.353 327 G HA2 0.589 4.547 3.960 -0.003 0.000 0.284 327 G HA3 0.589 4.547 3.960 -0.003 0.000 0.284 327 G C -0.175 174.516 174.900 -0.348 0.000 1.172 327 G CA 0.026 44.724 45.100 -0.669 0.000 0.854 327 G HN 1.731 nan 8.290 nan 0.000 0.485 328 V N 0.271 120.083 119.914 -0.170 0.000 3.096 328 V HA 0.552 4.670 4.120 -0.003 0.000 0.319 328 V C 0.163 176.222 176.094 -0.059 0.000 1.082 328 V CA -1.331 60.906 62.300 -0.106 0.000 1.022 328 V CB 1.847 33.624 31.823 -0.077 0.000 1.103 328 V HN 0.553 nan 8.190 nan 0.000 0.455 329 D N 2.524 122.900 120.400 -0.040 0.000 2.451 329 D HA 0.154 4.792 4.640 -0.003 0.000 0.254 329 D C -1.607 174.686 176.300 -0.011 0.000 1.204 329 D CA -1.297 52.694 54.000 -0.016 0.000 0.896 329 D CB 1.567 42.364 40.800 -0.004 0.000 1.136 329 D HN 0.435 nan 8.370 nan 0.000 0.499 330 P HA -0.121 nan 4.420 nan 0.000 0.218 330 P C 0.830 178.125 177.300 -0.008 0.000 1.148 330 P CA 1.315 64.412 63.100 -0.004 0.000 0.822 330 P CB 0.131 31.834 31.700 0.004 0.000 0.784 331 A N -1.157 121.663 122.820 0.001 0.000 2.172 331 A HA -0.017 4.301 4.320 -0.003 0.000 0.216 331 A C 1.141 178.732 177.584 0.010 0.000 1.154 331 A CA 0.862 52.901 52.037 0.003 0.000 0.701 331 A CB -0.962 18.047 19.000 0.015 0.000 0.789 331 A HN 0.217 nan 8.150 nan 0.000 0.465 332 I N 0.291 120.866 120.570 0.009 0.000 2.782 332 I HA 0.268 4.436 4.170 -0.003 0.000 0.279 332 I C -0.916 175.169 176.117 -0.053 0.000 1.247 332 I CA -0.376 60.925 61.300 0.001 0.000 1.062 332 I CB 0.891 38.922 38.000 0.053 0.000 1.421 332 I HN 0.058 nan 8.210 nan 0.000 0.558 333 M N 2.083 121.647 119.600 -0.061 0.000 2.227 333 M HA 0.630 5.108 4.480 -0.003 0.000 0.316 333 M C 1.436 177.682 176.300 -0.090 0.000 1.144 333 M CA 0.207 55.468 55.300 -0.065 0.000 1.121 333 M CB 0.644 33.211 32.600 -0.055 0.000 1.440 333 M HN 0.580 nan 8.290 nan 0.000 0.473 334 G N 0.945 109.706 108.800 -0.064 0.000 2.179 334 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.260 334 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.260 334 G C 0.440 175.309 174.900 -0.050 0.000 0.977 334 G CA 0.573 45.643 45.100 -0.051 0.000 0.641 334 G HN 0.992 nan 8.290 nan 0.000 0.533 335 I N -1.305 119.213 120.570 -0.087 0.000 3.861 335 I HA 0.550 4.718 4.170 -0.003 0.000 0.329 335 I C 2.025 178.148 176.117 0.010 0.000 1.321 335 I CA 0.501 61.758 61.300 -0.072 0.000 1.126 335 I CB -0.343 37.534 38.000 -0.204 0.000 1.018 335 I HN 0.098 nan 8.210 nan 0.000 0.407 336 G N 3.264 112.068 108.800 0.006 0.000 2.843 336 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.232 336 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.232 336 G C -0.458 174.452 174.900 0.015 0.000 1.186 336 G CA 1.795 46.901 45.100 0.009 0.000 0.766 336 G HN 0.405 nan 8.290 nan 0.000 0.647 337 P HA -0.019 nan 4.420 nan 0.000 0.218 337 P C 1.984 179.297 177.300 0.021 0.000 1.146 337 P CA 1.879 65.007 63.100 0.047 0.000 0.813 337 P CB -0.230 31.517 31.700 0.079 0.000 0.778 338 A N -1.019 121.818 122.820 0.029 0.000 2.015 338 A HA -0.091 4.227 4.320 -0.003 0.000 0.219 338 A C 2.105 179.677 177.584 -0.020 0.000 1.163 338 A CA 1.575 53.617 52.037 0.008 0.000 0.646 338 A CB -1.237 17.825 19.000 0.103 0.000 0.806 338 A HN 0.099 nan 8.150 nan 0.000 0.448 339 V N -1.342 118.558 119.914 -0.023 0.000 2.795 339 V HA 0.073 4.191 4.120 -0.003 0.000 0.243 339 V C 2.759 178.814 176.094 -0.064 0.000 1.069 339 V CA 1.198 63.467 62.300 -0.051 0.000 1.089 339 V CB -0.628 31.155 31.823 -0.067 0.000 0.756 339 V HN 0.497 nan 8.190 nan 0.000 0.471 340 A N 0.029 122.812 122.820 -0.061 0.000 2.016 340 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 340 A C 2.134 179.682 177.584 -0.059 0.000 1.162 340 A CA 1.123 53.108 52.037 -0.086 0.000 0.662 340 A CB -0.374 18.569 19.000 -0.095 0.000 0.812 340 A HN 0.459 nan 8.150 nan 0.000 0.450 341 I N 0.123 120.687 120.570 -0.010 0.000 2.163 341 I HA -0.135 4.033 4.170 -0.003 0.000 0.240 341 I C -0.571 175.554 176.117 0.014 0.000 1.081 341 I CA 1.232 62.555 61.300 0.040 0.000 1.353 341 I CB -1.057 37.005 38.000 0.103 0.000 1.054 341 I HN 0.180 nan 8.210 nan 0.000 0.407 342 P HA -0.210 nan 4.420 nan 0.000 0.216 342 P C 1.466 178.739 177.300 -0.045 0.000 1.153 342 P CA 2.018 65.103 63.100 -0.026 0.000 0.858 342 P CB -0.085 31.590 31.700 -0.041 0.000 0.789 343 A N -0.059 122.724 122.820 -0.062 0.000 1.883 343 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 343 A C 2.356 179.885 177.584 -0.092 0.000 1.186 343 A CA 2.395 54.382 52.037 -0.082 0.000 0.624 343 A CB -1.595 17.343 19.000 -0.104 0.000 0.822 343 A HN 0.220 nan 8.150 nan 0.000 0.444 344 A N -0.951 121.814 122.820 -0.093 0.000 1.929 344 A HA 0.137 4.455 4.320 -0.003 0.000 0.216 344 A C 2.212 179.753 177.584 -0.072 0.000 1.176 344 A CA 1.437 53.417 52.037 -0.094 0.000 0.628 344 A CB -0.741 18.208 19.000 -0.086 0.000 0.816 344 A HN 0.332 nan 8.150 nan 0.000 0.444 345 V N 0.422 120.304 119.914 -0.055 0.000 2.295 345 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 345 V C 2.559 178.597 176.094 -0.093 0.000 1.049 345 V CA 2.346 64.603 62.300 -0.071 0.000 1.024 345 V CB -0.558 31.246 31.823 -0.031 0.000 0.648 345 V HN 0.638 nan 8.190 nan 0.000 0.447 346 K N 0.071 120.426 120.400 -0.075 0.000 2.097 346 K HA -0.173 4.145 4.320 -0.003 0.000 0.206 346 K C 2.163 178.714 176.600 -0.083 0.000 1.049 346 K CA 1.507 57.748 56.287 -0.075 0.000 0.933 346 K CB -0.283 32.180 32.500 -0.063 0.000 0.717 346 K HN 0.439 nan 8.250 nan 0.000 0.442 347 A N 0.943 123.710 122.820 -0.088 0.000 1.972 347 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 347 A C 2.134 179.658 177.584 -0.099 0.000 1.169 347 A CA 1.769 53.749 52.037 -0.096 0.000 0.635 347 A CB -0.516 18.418 19.000 -0.111 0.000 0.810 347 A HN 0.438 nan 8.150 nan 0.000 0.446 348 A N -1.653 121.103 122.820 -0.107 0.000 2.235 348 A HA 0.397 4.715 4.320 -0.003 0.000 0.208 348 A C 1.774 179.281 177.584 -0.127 0.000 1.172 348 A CA 1.178 53.146 52.037 -0.115 0.000 0.786 348 A CB -1.057 17.855 19.000 -0.146 0.000 0.804 348 A HN 1.906 nan 8.150 nan 0.000 0.479 349 G N -1.315 107.418 108.800 -0.112 0.000 2.160 349 G HA2 -0.219 3.738 3.960 -0.003 0.000 0.251 349 G HA3 -0.219 3.738 3.960 -0.003 0.000 0.251 349 G C 0.016 174.840 174.900 -0.127 0.000 1.008 349 G CA 0.624 45.666 45.100 -0.097 0.000 0.724 349 G HN 0.472 nan 8.290 nan 0.000 0.514 350 L N -0.857 120.265 121.223 -0.169 0.000 2.298 350 L HA 0.749 5.087 4.340 -0.003 0.000 0.268 350 L C 0.376 177.170 176.870 -0.127 0.000 1.010 350 L CA -1.249 53.468 54.840 -0.206 0.000 0.812 350 L CB 1.177 43.006 42.059 -0.383 0.000 1.331 350 L HN 0.014 nan 8.230 nan 0.000 0.450 351 E N 0.213 120.351 120.200 -0.104 0.000 2.249 351 E HA 0.289 4.637 4.350 -0.003 0.000 0.263 351 E C 0.727 177.312 176.600 -0.024 0.000 0.950 351 E CA -0.641 55.728 56.400 -0.051 0.000 0.827 351 E CB 2.267 31.950 29.700 -0.029 0.000 1.220 351 E HN 0.490 nan 8.360 nan 0.000 0.411 352 L N 0.748 121.982 121.223 0.018 0.000 2.079 352 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 352 L C 1.458 178.404 176.870 0.127 0.000 1.081 352 L CA 1.168 56.066 54.840 0.096 0.000 0.752 352 L CB -0.234 41.875 42.059 0.083 0.000 0.896 352 L HN 0.443 nan 8.230 nan 0.000 0.433 353 D N -0.155 120.287 120.400 0.071 0.000 2.218 353 D HA -0.166 4.472 4.640 -0.003 0.000 0.204 353 D C 1.714 178.060 176.300 0.077 0.000 0.976 353 D CA 0.934 54.980 54.000 0.076 0.000 0.853 353 D CB -0.145 40.682 40.800 0.044 0.000 0.939 353 D HN 0.301 nan 8.370 nan 0.000 0.481 354 D N -0.079 120.348 120.400 0.045 0.000 2.269 354 D HA -0.062 4.576 4.640 -0.003 0.000 0.208 354 D C 0.618 176.986 176.300 0.113 0.000 0.963 354 D CA 0.295 54.331 54.000 0.060 0.000 0.864 354 D CB 0.311 41.072 40.800 -0.065 0.000 0.936 354 D HN 0.200 nan 8.370 nan 0.000 0.505 355 I N 2.125 122.713 120.570 0.029 0.000 2.471 355 I HA -0.012 4.156 4.170 -0.003 0.000 0.286 355 I C 1.260 177.335 176.117 -0.070 0.000 1.079 355 I CA -0.011 61.236 61.300 -0.089 0.000 1.398 355 I CB 0.782 38.518 38.000 -0.440 0.000 1.403 355 I HN -0.162 nan 8.210 nan 0.000 0.530 356 D N 5.509 125.886 120.400 -0.039 0.000 2.216 356 D HA 0.154 4.792 4.640 -0.003 0.000 0.208 356 D C 0.507 176.791 176.300 -0.025 0.000 0.960 356 D CA 1.028 55.027 54.000 -0.001 0.000 0.861 356 D CB 0.968 41.774 40.800 0.011 0.000 0.985 356 D HN 0.313 nan 8.370 nan 0.000 0.493 357 L N 0.339 121.480 121.223 -0.137 0.000 2.431 357 L HA 0.377 4.715 4.340 -0.003 0.000 0.266 357 L C -1.345 175.393 176.870 -0.220 0.000 0.978 357 L CA -0.707 54.094 54.840 -0.066 0.000 0.822 357 L CB 2.388 44.439 42.059 -0.014 0.000 1.310 357 L HN -0.242 nan 8.230 nan 0.000 0.409 358 F N 1.246 121.251 119.950 0.092 0.000 2.482 358 F HA 0.391 4.916 4.527 -0.003 0.000 0.331 358 F C 0.321 176.188 175.800 0.113 0.000 1.115 358 F CA -0.676 57.387 58.000 0.106 0.000 0.955 358 F CB 2.025 41.084 39.000 0.099 0.000 1.136 358 F HN 0.268 nan 8.300 nan 0.000 0.452 359 E N 4.987 125.351 120.200 0.274 0.000 2.063 359 E HA 0.391 4.739 4.350 -0.003 0.000 0.265 359 E C -0.681 176.065 176.600 0.244 0.000 0.919 359 E CA -0.154 56.373 56.400 0.212 0.000 0.756 359 E CB 1.616 31.394 29.700 0.130 0.000 1.120 359 E HN 0.523 nan 8.360 nan 0.000 0.414 360 I N 2.280 123.016 120.570 0.277 0.000 2.378 360 I HA 0.189 4.357 4.170 -0.003 0.000 0.291 360 I C 0.818 177.068 176.117 0.222 0.000 0.992 360 I CA -0.674 60.798 61.300 0.285 0.000 1.154 360 I CB 1.450 39.655 38.000 0.341 0.000 1.315 360 I HN 0.226 nan 8.210 nan 0.000 0.448 361 N N 5.162 123.951 118.700 0.149 0.000 2.458 361 N HA 0.015 4.753 4.740 -0.003 0.000 0.258 361 N C -0.268 175.244 175.510 0.003 0.000 1.219 361 N CA 0.056 53.122 53.050 0.026 0.000 0.902 361 N CB 0.698 39.180 38.487 -0.009 0.000 1.076 361 N HN 0.627 nan 8.380 nan 0.000 0.455 362 E N 2.634 122.729 120.200 -0.175 0.000 2.598 362 E HA 0.133 4.481 4.350 -0.003 0.000 0.233 362 E C 0.657 177.106 176.600 -0.252 0.000 1.173 362 E CA -0.440 55.822 56.400 -0.231 0.000 1.473 362 E CB 0.478 29.921 29.700 -0.428 0.000 1.398 362 E HN 0.651 nan 8.360 nan 0.000 0.431 363 A N 0.839 123.494 122.820 -0.275 0.000 1.940 363 A HA -0.095 4.223 4.320 -0.003 0.000 0.219 363 A C 0.384 177.571 177.584 -0.663 0.000 1.176 363 A CA 1.264 53.020 52.037 -0.469 0.000 0.631 363 A CB -0.038 18.820 19.000 -0.236 0.000 0.814 363 A HN 0.308 nan 8.150 nan 0.000 0.446 364 F N -4.169 115.805 119.950 0.039 0.000 2.608 364 F HA 0.566 5.091 4.527 -0.003 0.000 0.309 364 F C 0.941 176.814 175.800 0.122 0.000 1.103 364 F CA -0.414 57.643 58.000 0.094 0.000 0.954 364 F CB 1.607 40.687 39.000 0.132 0.000 1.267 364 F HN 0.000 nan 8.300 nan 0.000 0.444 365 A N 0.982 123.965 122.820 0.271 0.000 1.969 365 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 365 A C 2.191 179.963 177.584 0.313 0.000 1.169 365 A CA 2.023 54.226 52.037 0.275 0.000 0.635 365 A CB -0.954 18.166 19.000 0.199 0.000 0.810 365 A HN 0.828 nan 8.150 nan 0.000 0.445 366 S N 0.435 116.304 115.700 0.283 0.000 2.359 366 S HA -0.371 4.097 4.470 -0.003 0.000 0.222 366 S C 2.148 176.886 174.600 0.230 0.000 1.038 366 S CA 1.700 60.035 58.200 0.226 0.000 1.051 366 S CB -0.842 62.466 63.200 0.181 0.000 0.944 366 S HN 0.786 nan 8.310 nan 0.000 0.433 367 Q N 0.273 120.217 119.800 0.240 0.000 2.084 367 Q HA -0.170 4.168 4.340 -0.003 0.000 0.202 367 Q C 2.075 178.227 176.000 0.253 0.000 0.978 367 Q CA 1.554 57.484 55.803 0.212 0.000 0.844 367 Q CB -0.443 28.415 28.738 0.200 0.000 0.898 367 Q HN 0.647 nan 8.270 nan 0.000 0.426 368 F N 1.105 121.136 119.950 0.134 0.000 2.113 368 F HA -0.131 4.394 4.527 -0.003 0.000 0.297 368 F C 1.935 177.780 175.800 0.074 0.000 1.103 368 F CA 1.349 59.402 58.000 0.088 0.000 1.248 368 F CB -0.321 38.714 39.000 0.059 0.000 0.999 368 F HN -0.078 nan 8.300 nan 0.000 0.475 369 V N 0.028 119.939 119.914 -0.006 0.000 2.307 369 V HA -0.304 3.814 4.120 -0.003 0.000 0.245 369 V C 2.128 178.155 176.094 -0.112 0.000 1.045 369 V CA 2.159 64.384 62.300 -0.124 0.000 1.024 369 V CB -1.208 30.662 31.823 0.078 0.000 0.651 369 V HN 0.576 nan 8.190 nan 0.000 0.449 370 Y N 0.592 120.846 120.300 -0.076 0.000 2.040 370 Y HA -0.395 4.153 4.550 -0.004 0.000 0.275 370 Y C 2.642 178.448 175.900 -0.157 0.000 1.171 370 Y CA 2.357 60.408 58.100 -0.081 0.000 1.123 370 Y CB -0.734 37.713 38.460 -0.022 0.000 0.963 370 Y HN 0.266 nan 8.280 nan 0.000 0.493 371 C N 0.803 120.102 119.300 -0.002 0.000 2.429 371 C HA -0.159 4.299 4.460 -0.003 0.000 0.277 371 C C 2.842 177.642 174.990 -0.317 0.000 1.262 371 C CA 1.385 60.333 59.018 -0.117 0.000 1.733 371 C CB -1.329 26.399 27.740 -0.020 0.000 2.010 371 C HN 0.576 nan 8.230 nan 0.000 0.483 372 R N 1.282 121.526 120.500 -0.428 0.000 2.073 372 R HA -0.117 4.220 4.340 -0.003 0.000 0.234 372 R C 1.759 177.841 176.300 -0.363 0.000 1.134 372 R CA 1.866 57.686 56.100 -0.467 0.000 0.952 372 R CB -0.473 29.462 30.300 -0.609 0.000 0.850 372 R HN 0.495 nan 8.270 nan 0.000 0.433 373 N N 1.008 119.502 118.700 -0.343 0.000 2.135 373 N HA -0.141 4.597 4.740 -0.003 0.000 0.186 373 N C 1.602 176.911 175.510 -0.336 0.000 1.027 373 N CA 1.144 54.019 53.050 -0.291 0.000 0.849 373 N CB -0.318 38.026 38.487 -0.238 0.000 1.002 373 N HN 0.099 nan 8.380 nan 0.000 0.425 374 K N 1.085 121.187 120.400 -0.496 0.000 2.074 374 K HA 0.019 4.337 4.320 -0.003 0.000 0.209 374 K C 1.579 177.988 176.600 -0.318 0.000 1.048 374 K CA 1.086 57.068 56.287 -0.508 0.000 0.926 374 K CB -0.288 31.752 32.500 -0.767 0.000 0.713 374 K HN 0.175 nan 8.250 nan 0.000 0.444 375 L N -1.017 120.033 121.223 -0.289 0.000 2.558 375 L HA 0.197 4.534 4.340 -0.003 0.000 0.225 375 L C 0.896 177.651 176.870 -0.191 0.000 1.128 375 L CA 0.279 54.988 54.840 -0.218 0.000 0.868 375 L CB -0.212 41.716 42.059 -0.220 0.000 1.006 375 L HN 0.503 nan 8.230 nan 0.000 0.454 376 G N 1.497 110.174 108.800 -0.204 0.000 2.295 376 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.287 376 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.287 376 G C 0.079 174.884 174.900 -0.157 0.000 1.055 376 G CA -0.056 44.948 45.100 -0.159 0.000 0.922 376 G HN 0.232 nan 8.290 nan 0.000 0.503 377 L N -0.208 120.877 121.223 -0.231 0.000 2.418 377 L HA 0.332 4.670 4.340 -0.003 0.000 0.265 377 L C 0.785 177.558 176.870 -0.161 0.000 1.143 377 L CA -0.893 53.788 54.840 -0.265 0.000 0.809 377 L CB 0.648 42.375 42.059 -0.552 0.000 1.124 377 L HN 0.142 nan 8.230 nan 0.000 0.456 378 D N 3.122 123.479 120.400 -0.072 0.000 2.363 378 D HA 0.055 4.693 4.640 -0.003 0.000 0.263 378 D C -1.671 174.623 176.300 -0.010 0.000 1.258 378 D CA -1.561 52.433 54.000 -0.010 0.000 0.907 378 D CB 1.470 42.303 40.800 0.056 0.000 1.107 378 D HN 0.206 nan 8.370 nan 0.000 0.495 379 P HA -0.126 nan 4.420 nan 0.000 0.221 379 P C 0.835 178.175 177.300 0.066 0.000 1.145 379 P CA 0.772 63.879 63.100 0.012 0.000 0.795 379 P CB 0.381 32.090 31.700 0.015 0.000 0.775 380 E N -0.323 119.915 120.200 0.063 0.000 2.435 380 E HA -0.055 4.293 4.350 -0.003 0.000 0.195 380 E C 1.175 177.835 176.600 0.100 0.000 1.029 380 E CA 0.839 57.282 56.400 0.073 0.000 0.865 380 E CB -0.361 29.371 29.700 0.054 0.000 0.833 380 E HN 0.125 nan 8.360 nan 0.000 0.510 381 K N -0.452 120.034 120.400 0.143 0.000 2.358 381 K HA 0.271 4.589 4.320 -0.003 0.000 0.197 381 K C -0.265 176.513 176.600 0.296 0.000 1.025 381 K CA -0.035 56.382 56.287 0.216 0.000 1.104 381 K CB 0.842 33.523 32.500 0.303 0.000 0.855 381 K HN 0.085 nan 8.250 nan 0.000 0.531 382 I N 1.782 122.494 120.570 0.238 0.000 2.404 382 I HA 0.124 4.292 4.170 -0.003 0.000 0.293 382 I C -0.531 175.723 176.117 0.228 0.000 0.992 382 I CA -0.942 60.525 61.300 0.279 0.000 1.149 382 I CB 1.429 39.568 38.000 0.231 0.000 1.315 382 I HN 0.092 nan 8.210 nan 0.000 0.446 383 N N 3.313 122.140 118.700 0.211 0.000 2.686 383 N HA -0.145 4.593 4.740 -0.003 0.000 0.261 383 N C 0.936 176.499 175.510 0.088 0.000 1.001 383 N CA 0.946 54.069 53.050 0.121 0.000 0.764 383 N CB -0.856 37.654 38.487 0.038 0.000 0.898 383 N HN 0.660 nan 8.380 nan 0.000 0.544 384 V N -3.189 116.777 119.914 0.087 0.000 2.913 384 V HA -0.035 4.083 4.120 -0.003 0.000 0.260 384 V C 1.243 177.345 176.094 0.014 0.000 1.098 384 V CA 1.414 63.746 62.300 0.053 0.000 1.121 384 V CB 0.055 31.905 31.823 0.046 0.000 0.714 384 V HN 0.270 nan 8.190 nan 0.000 0.487 385 N N 1.189 119.903 118.700 0.023 0.000 2.234 385 N HA 0.459 5.197 4.740 -0.003 0.000 0.227 385 N C 0.712 176.290 175.510 0.114 0.000 1.151 385 N CA 0.939 53.981 53.050 -0.014 0.000 0.865 385 N CB 1.046 39.454 38.487 -0.132 0.000 1.066 385 N HN 0.828 nan 8.380 nan 0.000 0.515 386 G N -1.148 107.691 108.800 0.065 0.000 2.603 386 G HA2 0.196 4.154 3.960 -0.003 0.000 0.686 386 G HA3 0.196 4.154 3.960 -0.003 0.000 0.686 386 G C -0.303 174.585 174.900 -0.020 0.000 1.286 386 G CA -0.587 44.524 45.100 0.018 0.000 0.871 386 G HN 0.438 nan 8.290 nan 0.000 0.568 387 G N -2.120 106.603 108.800 -0.128 0.000 3.176 387 G HA2 0.826 4.784 3.960 -0.003 0.000 0.272 387 G HA3 0.826 4.784 3.960 -0.003 0.000 0.272 387 G C 1.173 175.958 174.900 -0.190 0.000 1.349 387 G CA 1.061 46.061 45.100 -0.166 0.000 0.953 387 G HN 2.032 nan 8.290 nan 0.000 0.559 388 A N -0.600 122.103 122.820 -0.195 0.000 2.024 388 A HA -0.026 4.292 4.320 -0.003 0.000 0.220 388 A C 2.352 179.825 177.584 -0.186 0.000 1.164 388 A CA 1.939 53.875 52.037 -0.168 0.000 0.643 388 A CB -0.556 18.328 19.000 -0.192 0.000 0.806 388 A HN 0.534 nan 8.150 nan 0.000 0.451 389 M N -0.908 118.548 119.600 -0.240 0.000 2.202 389 M HA -0.189 4.289 4.480 -0.003 0.000 0.262 389 M C 2.408 178.508 176.300 -0.334 0.000 1.063 389 M CA 1.538 56.707 55.300 -0.217 0.000 1.097 389 M CB -0.287 32.200 32.600 -0.188 0.000 1.382 389 M HN 0.541 nan 8.290 nan 0.000 0.413 390 A N 0.320 122.833 122.820 -0.512 0.000 1.871 390 A HA 0.023 4.341 4.320 -0.003 0.000 0.211 390 A C 1.840 179.280 177.584 -0.240 0.000 1.207 390 A CA 0.858 52.474 52.037 -0.701 0.000 0.620 390 A CB -0.456 18.170 19.000 -0.623 0.000 0.860 390 A HN 0.612 nan 8.150 nan 0.000 0.450 391 I N -4.191 116.274 120.570 -0.175 0.000 3.860 391 I HA 0.550 4.718 4.170 -0.003 0.000 0.319 391 I C 0.766 176.833 176.117 -0.083 0.000 1.279 391 I CA 0.408 61.635 61.300 -0.122 0.000 1.220 391 I CB 0.151 38.050 38.000 -0.169 0.000 1.027 391 I HN 0.465 nan 8.210 nan 0.000 0.428 392 G N 1.416 110.176 108.800 -0.066 0.000 2.539 392 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.686 392 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.686 392 G C -1.388 173.536 174.900 0.041 0.000 1.258 392 G CA -0.522 44.572 45.100 -0.011 0.000 0.846 392 G HN 0.581 nan 8.290 nan 0.000 0.647 393 H N 2.431 121.463 119.070 -0.063 0.000 2.683 393 H HA 0.577 5.131 4.556 -0.003 0.000 0.270 393 H C -1.944 173.369 175.328 -0.024 0.000 1.201 393 H CA -2.547 53.467 56.048 -0.056 0.000 1.277 393 H CB 1.434 31.143 29.762 -0.089 0.000 1.400 393 H HN 0.318 nan 8.280 nan 0.000 0.504 394 P HA 0.025 nan 4.420 nan 0.000 0.220 394 P C 0.928 178.189 177.300 -0.066 0.000 1.778 394 P CA -0.022 63.072 63.100 -0.011 0.000 0.912 394 P CB -0.164 31.555 31.700 0.031 0.000 1.861 395 L N 0.003 121.049 121.223 -0.295 0.000 3.732 395 L HA -0.357 3.981 4.340 -0.003 0.000 0.065 395 L C 2.278 179.142 176.870 -0.010 0.000 3.817 395 L CA 2.335 57.007 54.840 -0.280 0.000 1.274 395 L CB -2.397 39.511 42.059 -0.250 0.000 3.159 395 L HN 0.247 nan 8.230 nan 0.000 0.667 396 G N -1.441 107.357 108.800 -0.004 0.000 2.509 396 G HA2 0.100 4.058 3.960 -0.003 0.000 0.218 396 G HA3 0.100 4.058 3.960 -0.003 0.000 0.218 396 G C 1.331 176.258 174.900 0.046 0.000 1.124 396 G CA 0.819 45.941 45.100 0.037 0.000 0.776 396 G HN 0.741 nan 8.290 nan 0.000 0.547 397 A N 0.060 122.901 122.820 0.035 0.000 2.238 397 A HA 0.217 4.535 4.320 -0.003 0.000 0.208 397 A C 2.318 179.937 177.584 0.059 0.000 1.177 397 A CA 1.587 53.647 52.037 0.038 0.000 0.804 397 A CB -0.374 18.639 19.000 0.021 0.000 0.823 397 A HN 0.213 nan 8.150 nan 0.000 0.482 398 T N -0.014 114.596 114.554 0.094 0.000 2.746 398 T HA -0.078 4.270 4.350 -0.003 0.000 0.267 398 T C 2.033 176.789 174.700 0.093 0.000 1.039 398 T CA 1.479 63.647 62.100 0.113 0.000 1.142 398 T CB -0.481 68.496 68.868 0.182 0.000 0.866 398 T HN 0.554 nan 8.240 nan 0.000 0.444 399 G N 1.462 110.323 108.800 0.103 0.000 2.545 399 G HA2 -0.132 3.826 3.960 -0.003 0.000 0.217 399 G HA3 -0.132 3.826 3.960 -0.003 0.000 0.217 399 G C 1.865 176.805 174.900 0.067 0.000 1.218 399 G CA 1.030 46.195 45.100 0.108 0.000 0.787 399 G HN 0.584 nan 8.290 nan 0.000 0.571 400 A N 0.154 123.003 122.820 0.048 0.000 1.933 400 A HA -0.020 4.298 4.320 -0.003 0.000 0.218 400 A C 2.404 179.991 177.584 0.004 0.000 1.175 400 A CA 1.945 53.993 52.037 0.019 0.000 0.628 400 A CB -0.439 18.576 19.000 0.025 0.000 0.814 400 A HN 0.274 nan 8.150 nan 0.000 0.444 401 R N 0.212 120.723 120.500 0.019 0.000 2.082 401 R HA -0.160 4.178 4.340 -0.003 0.000 0.234 401 R C 2.142 178.444 176.300 0.002 0.000 1.136 401 R CA 2.280 58.386 56.100 0.010 0.000 0.935 401 R CB -1.398 28.911 30.300 0.015 0.000 0.842 401 R HN 0.544 nan 8.270 nan 0.000 0.430 402 C N -0.060 119.249 119.300 0.014 0.000 2.435 402 C HA -0.011 4.447 4.460 -0.003 0.000 0.279 402 C C 2.849 177.812 174.990 -0.045 0.000 1.321 402 C CA 0.480 59.507 59.018 0.015 0.000 1.752 402 C CB -0.744 27.028 27.740 0.053 0.000 1.959 402 C HN 0.295 nan 8.230 nan 0.000 0.500 403 V N 1.415 121.269 119.914 -0.099 0.000 2.343 403 V HA -0.227 3.891 4.120 -0.003 0.000 0.247 403 V C 2.714 178.639 176.094 -0.282 0.000 1.051 403 V CA 2.288 64.406 62.300 -0.302 0.000 1.036 403 V CB -1.192 30.436 31.823 -0.325 0.000 0.654 403 V HN 0.598 nan 8.190 nan 0.000 0.451 404 A N -0.419 122.323 122.820 -0.130 0.000 1.877 404 A HA -0.221 4.097 4.320 -0.003 0.000 0.216 404 A C 2.403 180.033 177.584 0.076 0.000 1.186 404 A CA 2.515 54.537 52.037 -0.025 0.000 0.620 404 A CB -1.004 18.011 19.000 0.026 0.000 0.822 404 A HN 0.501 nan 8.150 nan 0.000 0.443 405 T N 0.182 114.768 114.554 0.054 0.000 2.652 405 T HA -0.160 4.188 4.350 -0.003 0.000 0.267 405 T C 1.863 176.594 174.700 0.051 0.000 1.039 405 T CA 1.574 63.741 62.100 0.112 0.000 1.153 405 T CB -0.493 68.453 68.868 0.129 0.000 0.863 405 T HN 0.341 nan 8.240 nan 0.000 0.428 406 L N 0.965 122.167 121.223 -0.035 0.000 1.956 406 L HA -0.078 4.260 4.340 -0.003 0.000 0.216 406 L C 2.314 179.105 176.870 -0.132 0.000 1.073 406 L CA 1.764 56.554 54.840 -0.084 0.000 0.762 406 L CB -0.695 41.276 42.059 -0.147 0.000 0.889 406 L HN 0.242 nan 8.230 nan 0.000 0.433 407 L N -1.218 119.853 121.223 -0.254 0.000 2.079 407 L HA -0.250 4.088 4.340 -0.003 0.000 0.210 407 L C 2.677 179.382 176.870 -0.275 0.000 1.081 407 L CA 1.116 55.769 54.840 -0.312 0.000 0.752 407 L CB -0.960 40.830 42.059 -0.447 0.000 0.896 407 L HN 0.472 nan 8.230 nan 0.000 0.433 408 H N -0.831 118.171 119.070 -0.114 0.000 2.389 408 H HA -0.152 4.401 4.556 -0.004 0.000 0.299 408 H C 2.142 177.435 175.328 -0.058 0.000 1.081 408 H CA 1.485 57.487 56.048 -0.077 0.000 1.345 408 H CB 0.235 29.963 29.762 -0.056 0.000 1.393 408 H HN 0.285 nan 8.280 nan 0.000 0.520 409 E N 0.811 121.040 120.200 0.049 0.000 2.107 409 E HA -0.078 4.270 4.350 -0.003 0.000 0.191 409 E C 2.350 178.937 176.600 -0.021 0.000 0.982 409 E CA 0.658 57.062 56.400 0.007 0.000 0.809 409 E CB -0.111 29.592 29.700 0.005 0.000 0.756 409 E HN 0.326 nan 8.360 nan 0.000 0.459 410 M N 0.195 119.767 119.600 -0.047 0.000 2.117 410 M HA -0.163 4.315 4.480 -0.003 0.000 0.262 410 M C 2.365 178.628 176.300 -0.062 0.000 1.065 410 M CA 1.694 56.957 55.300 -0.062 0.000 1.114 410 M CB -0.257 32.292 32.600 -0.085 0.000 1.361 410 M HN 0.004 nan 8.290 nan 0.000 0.408 411 K N 0.481 120.839 120.400 -0.070 0.000 2.026 411 K HA -0.221 4.097 4.320 -0.003 0.000 0.208 411 K C 2.107 178.691 176.600 -0.026 0.000 1.048 411 K CA 1.635 57.888 56.287 -0.056 0.000 0.929 411 K CB -0.152 32.309 32.500 -0.066 0.000 0.713 411 K HN 0.181 nan 8.250 nan 0.000 0.439 412 R N 0.551 121.045 120.500 -0.009 0.000 2.096 412 R HA -0.055 4.283 4.340 -0.003 0.000 0.235 412 R C 2.248 178.538 176.300 -0.017 0.000 1.127 412 R CA 1.352 57.448 56.100 -0.006 0.000 0.968 412 R CB 0.021 30.318 30.300 -0.004 0.000 0.861 412 R HN 0.168 nan 8.270 nan 0.000 0.440 413 R N -0.370 120.116 120.500 -0.023 0.000 2.235 413 R HA 0.082 4.420 4.340 -0.003 0.000 0.213 413 R C 0.528 176.813 176.300 -0.026 0.000 1.059 413 R CA 0.557 56.643 56.100 -0.023 0.000 0.997 413 R CB 0.220 30.507 30.300 -0.022 0.000 0.884 413 R HN 0.438 nan 8.270 nan 0.000 0.462 414 G N 0.596 109.377 108.800 -0.031 0.000 2.712 414 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.683 414 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.683 414 G C -0.043 174.829 174.900 -0.046 0.000 1.320 414 G CA -0.276 44.804 45.100 -0.033 0.000 0.847 414 G HN 0.137 nan 8.290 nan 0.000 0.553 415 K N -0.293 120.079 120.400 -0.047 0.000 2.228 415 K HA -0.127 4.191 4.320 -0.003 0.000 0.205 415 K C 1.698 178.253 176.600 -0.075 0.000 1.045 415 K CA 1.872 58.121 56.287 -0.063 0.000 0.931 415 K CB -0.087 32.383 32.500 -0.051 0.000 0.727 415 K HN 0.506 nan 8.250 nan 0.000 0.458 416 D N -0.114 120.253 120.400 -0.055 0.000 2.312 416 D HA -0.087 4.551 4.640 -0.003 0.000 0.211 416 D C 0.356 176.622 176.300 -0.057 0.000 0.964 416 D CA 0.627 54.597 54.000 -0.049 0.000 0.877 416 D CB -0.101 40.684 40.800 -0.025 0.000 0.924 416 D HN 0.134 nan 8.370 nan 0.000 0.515 417 C N 2.517 121.779 119.300 -0.063 0.000 2.615 417 C HA 0.238 4.696 4.460 -0.003 0.000 0.503 417 C C 1.921 176.840 174.990 -0.119 0.000 1.039 417 C CA -0.649 58.330 59.018 -0.065 0.000 1.226 417 C CB -1.634 26.078 27.740 -0.045 0.000 1.447 417 C HN 0.173 nan 8.230 nan 0.000 0.572 418 R N 1.639 122.025 120.500 -0.190 0.000 2.080 418 R HA 0.188 4.526 4.340 -0.003 0.000 0.222 418 R C -0.229 175.748 176.300 -0.538 0.000 1.107 418 R CA 0.998 56.843 56.100 -0.426 0.000 0.980 418 R CB 0.188 30.117 30.300 -0.619 0.000 0.879 418 R HN 0.596 nan 8.270 nan 0.000 0.439 419 F N -0.419 119.515 119.950 -0.027 0.000 2.482 419 F HA 0.529 5.054 4.527 -0.003 0.000 0.331 419 F C 0.400 176.147 175.800 -0.087 0.000 1.115 419 F CA -0.917 57.062 58.000 -0.036 0.000 0.955 419 F CB 2.234 41.206 39.000 -0.046 0.000 1.136 419 F HN -0.005 nan 8.300 nan 0.000 0.452 420 G N 1.614 110.514 108.800 0.167 0.000 2.571 420 G HA2 0.648 4.606 3.960 -0.003 0.000 0.304 420 G HA3 0.648 4.606 3.960 -0.003 0.000 0.304 420 G C -2.046 172.914 174.900 0.099 0.000 1.314 420 G CA -0.766 44.359 45.100 0.041 0.000 0.975 420 G HN 0.468 nan 8.290 nan 0.000 0.485 421 V N 1.386 121.281 119.914 -0.031 0.000 2.531 421 V HA 0.468 4.586 4.120 -0.003 0.000 0.301 421 V C -0.332 175.884 176.094 0.204 0.000 1.034 421 V CA -0.679 61.677 62.300 0.093 0.000 0.865 421 V CB 1.823 33.649 31.823 0.006 0.000 0.995 421 V HN 0.578 nan 8.190 nan 0.000 0.424 422 V N 3.953 124.045 119.914 0.297 0.000 2.370 422 V HA 0.649 4.767 4.120 -0.003 0.000 0.279 422 V C 0.122 176.372 176.094 0.260 0.000 1.029 422 V CA -0.010 62.453 62.300 0.271 0.000 0.870 422 V CB 1.625 33.626 31.823 0.298 0.000 0.984 422 V HN 0.867 nan 8.190 nan 0.000 0.451 423 S N 6.196 122.035 115.700 0.231 0.000 2.549 423 S HA 0.944 5.412 4.470 -0.003 0.000 0.280 423 S C -0.729 173.975 174.600 0.173 0.000 1.109 423 S CA -0.639 57.679 58.200 0.196 0.000 0.905 423 S CB 1.406 64.711 63.200 0.176 0.000 1.081 423 S HN 0.791 nan 8.310 nan 0.000 0.477 424 M N 1.312 121.006 119.600 0.156 0.000 3.084 424 M HA 0.570 5.048 4.480 -0.003 0.000 0.273 424 M C -1.252 175.125 176.300 0.128 0.000 1.242 424 M CA -0.935 54.450 55.300 0.142 0.000 0.819 424 M CB 0.716 33.405 32.600 0.148 0.000 1.625 424 M HN 0.472 nan 8.290 nan 0.000 0.493 425 C N 1.097 120.472 119.300 0.126 0.000 2.422 425 C HA 0.648 5.106 4.460 -0.003 0.000 0.364 425 C C 0.378 175.447 174.990 0.131 0.000 1.251 425 C CA -0.373 58.713 59.018 0.113 0.000 2.441 425 C CB 0.203 28.011 27.740 0.113 0.000 2.393 425 C HN 0.639 nan 8.230 nan 0.000 0.606 426 I N 2.749 123.388 120.570 0.116 0.000 2.557 426 I HA 0.468 4.636 4.170 -0.003 0.000 0.277 426 I C 0.809 176.986 176.117 0.101 0.000 1.106 426 I CA 0.378 61.752 61.300 0.125 0.000 1.180 426 I CB -0.444 37.642 38.000 0.144 0.000 1.392 426 I HN 1.035 nan 8.210 nan 0.000 0.506 427 G N 3.505 112.365 108.800 0.100 0.000 2.804 427 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.230 427 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.230 427 G C 0.759 175.697 174.900 0.063 0.000 1.386 427 G CA 0.050 45.198 45.100 0.081 0.000 0.875 427 G HN 0.636 nan 8.290 nan 0.000 0.557 428 T N -2.624 111.953 114.554 0.039 0.000 2.951 428 T HA 0.197 4.545 4.350 -0.003 0.000 0.268 428 T C 2.346 177.048 174.700 0.005 0.000 1.073 428 T CA 1.796 63.903 62.100 0.012 0.000 1.134 428 T CB -0.139 68.718 68.868 -0.018 0.000 0.884 428 T HN 1.850 nan 8.240 nan 0.000 0.479 429 G N 0.281 109.092 108.800 0.018 0.000 2.880 429 G HA2 0.466 4.424 3.960 -0.003 0.000 0.209 429 G HA3 0.466 4.424 3.960 -0.003 0.000 0.209 429 G C 0.396 175.297 174.900 0.000 0.000 1.157 429 G CA -0.278 44.830 45.100 0.013 0.000 0.779 429 G HN 0.466 nan 8.290 nan 0.000 0.539 430 M N -0.854 118.754 119.600 0.013 0.000 2.691 430 M HA 0.599 5.077 4.480 -0.003 0.000 0.293 430 M C -0.460 175.841 176.300 0.003 0.000 1.259 430 M CA -0.769 54.527 55.300 -0.008 0.000 0.827 430 M CB 2.660 35.284 32.600 0.041 0.000 1.753 430 M HN -0.006 nan 8.290 nan 0.000 0.465 431 G N 0.304 109.090 108.800 -0.024 0.000 2.638 431 G HA2 0.836 4.794 3.960 -0.003 0.000 0.302 431 G HA3 0.836 4.794 3.960 -0.003 0.000 0.302 431 G C -2.025 172.861 174.900 -0.024 0.000 1.365 431 G CA -0.585 44.511 45.100 -0.006 0.000 0.987 431 G HN 0.840 nan 8.290 nan 0.000 0.495 432 A N 0.043 122.875 122.820 0.021 0.000 2.365 432 A HA 1.013 5.331 4.320 -0.003 0.000 0.318 432 A C -0.187 177.389 177.584 -0.014 0.000 1.091 432 A CA -0.178 51.843 52.037 -0.026 0.000 0.763 432 A CB 1.842 20.989 19.000 0.246 0.000 1.248 432 A HN 2.229 nan 8.150 nan 0.000 0.442 433 A N 0.446 123.167 122.820 -0.165 0.000 2.520 433 A HA 0.865 5.183 4.320 -0.003 0.000 0.298 433 A C -0.515 177.107 177.584 0.064 0.000 1.051 433 A CA 0.130 52.176 52.037 0.016 0.000 0.690 433 A CB 1.319 20.324 19.000 0.009 0.000 1.281 433 A HN 2.438 nan 8.150 nan 0.000 0.402 434 A N 1.167 124.137 122.820 0.249 0.000 2.371 434 A HA 0.745 5.063 4.320 -0.003 0.000 0.311 434 A C -0.893 176.726 177.584 0.058 0.000 1.068 434 A CA -0.501 51.710 52.037 0.289 0.000 0.744 434 A CB 1.344 20.529 19.000 0.309 0.000 1.239 434 A HN 1.348 nan 8.150 nan 0.000 0.435 435 V N 2.195 122.096 119.914 -0.022 0.000 2.435 435 V HA 0.627 4.745 4.120 -0.003 0.000 0.290 435 V C -0.874 175.118 176.094 -0.169 0.000 1.030 435 V CA -0.139 62.152 62.300 -0.015 0.000 0.881 435 V CB 0.896 32.729 31.823 0.016 0.000 0.983 435 V HN 0.741 nan 8.190 nan 0.000 0.445 436 F N 1.937 121.988 119.950 0.168 0.000 2.577 436 F HA 0.603 5.128 4.527 -0.004 0.000 0.318 436 F C 0.100 176.012 175.800 0.186 0.000 1.065 436 F CA -0.660 57.419 58.000 0.131 0.000 0.929 436 F CB 2.053 41.038 39.000 -0.025 0.000 1.237 436 F HN 0.445 nan 8.300 nan 0.000 0.468 437 E N 1.649 122.046 120.200 0.328 0.000 2.238 437 E HA 0.360 4.708 4.350 -0.003 0.000 0.267 437 E C -0.764 175.850 176.600 0.025 0.000 0.887 437 E CA -1.021 55.456 56.400 0.128 0.000 0.769 437 E CB 1.697 31.472 29.700 0.126 0.000 1.187 437 E HN 0.594 nan 8.360 nan 0.000 0.416 438 R N 1.984 122.424 120.500 -0.099 0.000 2.570 438 R HA 0.150 4.488 4.340 -0.003 0.000 0.277 438 R C 0.005 176.265 176.300 -0.067 0.000 1.039 438 R CA 0.423 56.468 56.100 -0.092 0.000 1.065 438 R CB 0.396 30.619 30.300 -0.129 0.000 0.964 438 R HN 0.607 nan 8.270 nan 0.000 0.428 439 G N 2.784 111.551 108.800 -0.056 0.000 2.507 439 G HA2 0.089 4.047 3.960 -0.003 0.000 0.271 439 G HA3 0.089 4.047 3.960 -0.003 0.000 0.271 439 G C -0.669 174.206 174.900 -0.042 0.000 1.189 439 G CA -0.649 44.428 45.100 -0.039 0.000 0.859 439 G HN 0.638 nan 8.290 nan 0.000 0.542 440 D N 0.000 120.383 120.400 -0.028 0.000 6.856 440 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 440 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 440 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 440 D HN 0.000 nan 8.370 nan 0.000 0.683