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 3a6e_1_C DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAG DCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYE NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GFDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.615 176.600 0.025 0.000 0.988 3 K CA 0.000 56.296 56.287 0.014 0.000 0.838 3 K CB 0.000 32.506 32.500 0.010 0.000 1.064 4 S N 0.114 115.845 115.700 0.051 0.000 2.580 4 S HA 0.409 4.879 4.470 -0.001 0.000 0.274 4 S C 0.978 175.595 174.600 0.027 0.000 1.329 4 S CA 0.330 58.585 58.200 0.091 0.000 1.036 4 S CB 0.724 64.025 63.200 0.168 0.000 0.919 4 S HN 1.822 nan 8.310 nan 0.000 0.515 5 V N 2.129 121.997 119.914 -0.076 0.000 3.621 5 V HA 0.501 4.620 4.120 -0.001 0.000 0.285 5 V C -0.226 175.690 176.094 -0.296 0.000 1.346 5 V CA -0.219 61.952 62.300 -0.214 0.000 1.104 5 V CB -1.118 30.509 31.823 -0.327 0.000 0.913 5 V HN 0.642 nan 8.190 nan 0.000 0.432 6 F N 0.159 120.129 119.950 0.032 0.000 2.404 6 F HA 0.495 5.021 4.527 -0.001 0.000 0.358 6 F C 1.536 177.363 175.800 0.045 0.000 1.120 6 F CA -0.189 57.833 58.000 0.036 0.000 1.144 6 F CB 1.685 40.700 39.000 0.026 0.000 1.133 6 F HN -0.179 nan 8.300 nan 0.000 0.495 7 V N 3.487 123.520 119.914 0.199 0.000 2.324 7 V HA -0.319 3.800 4.120 -0.001 0.000 0.250 7 V C 2.383 178.536 176.094 0.099 0.000 1.060 7 V CA 2.451 64.835 62.300 0.141 0.000 1.042 7 V CB -1.136 30.737 31.823 0.083 0.000 0.650 7 V HN 1.069 nan 8.190 nan 0.000 0.450 8 G N -0.677 108.193 108.800 0.117 0.000 2.462 8 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.220 8 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.220 8 G C 1.333 176.274 174.900 0.068 0.000 1.121 8 G CA 0.786 45.926 45.100 0.067 0.000 0.758 8 G HN 0.637 nan 8.290 nan 0.000 0.559 9 E N -0.500 119.766 120.200 0.110 0.000 2.479 9 E HA 0.213 4.563 4.350 -0.001 0.000 0.193 9 E C 0.411 177.060 176.600 0.082 0.000 1.049 9 E CA -0.328 56.125 56.400 0.089 0.000 0.870 9 E CB 0.280 30.049 29.700 0.115 0.000 0.944 9 E HN 0.358 nan 8.360 nan 0.000 0.492 10 L N 1.158 122.435 121.223 0.091 0.000 2.399 10 L HA 0.249 4.588 4.340 -0.001 0.000 0.265 10 L C 0.895 177.813 176.870 0.080 0.000 1.089 10 L CA -0.800 54.092 54.840 0.086 0.000 0.802 10 L CB 1.069 43.202 42.059 0.123 0.000 1.180 10 L HN -0.033 nan 8.230 nan 0.000 0.454 11 T N -3.249 111.340 114.554 0.059 0.000 2.874 11 T HA 0.070 4.419 4.350 -0.001 0.000 0.281 11 T C 1.114 175.879 174.700 0.109 0.000 0.994 11 T CA -0.695 61.442 62.100 0.062 0.000 1.015 11 T CB 0.925 69.774 68.868 -0.032 0.000 1.028 11 T HN 0.807 nan 8.240 nan 0.000 0.523 12 W N 0.892 122.208 121.300 0.027 0.000 2.465 12 W HA 0.021 4.681 4.660 0.000 0.000 0.268 12 W C 0.880 177.446 176.519 0.079 0.000 1.242 12 W CA 0.330 57.703 57.345 0.046 0.000 1.248 12 W CB -0.750 28.711 29.460 0.001 0.000 1.118 12 W HN 0.476 nan 8.180 nan 0.000 0.587 13 K N 1.493 121.512 120.400 -0.636 0.000 2.062 13 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 13 K C 1.850 178.300 176.600 -0.251 0.000 1.051 13 K CA 1.664 57.550 56.287 -0.669 0.000 0.941 13 K CB -0.609 31.471 32.500 -0.700 0.000 0.719 13 K HN 0.354 nan 8.250 nan 0.000 0.440 14 E N -0.164 119.954 120.200 -0.137 0.000 2.077 14 E HA -0.203 4.147 4.350 -0.001 0.000 0.193 14 E C 1.990 178.595 176.600 0.009 0.000 0.989 14 E CA 1.041 57.409 56.400 -0.053 0.000 0.800 14 E CB -0.293 29.398 29.700 -0.014 0.000 0.746 14 E HN 0.266 nan 8.360 nan 0.000 0.452 15 Y N 2.040 122.317 120.300 -0.037 0.000 2.145 15 Y HA -0.240 4.309 4.550 -0.001 0.000 0.286 15 Y C 2.282 178.178 175.900 -0.008 0.000 1.145 15 Y CA 2.004 60.102 58.100 -0.004 0.000 1.148 15 Y CB -0.110 38.367 38.460 0.027 0.000 0.981 15 Y HN -0.015 nan 8.280 nan 0.000 0.507 16 E N -0.004 120.203 120.200 0.011 0.000 2.085 16 E HA -0.260 4.090 4.350 -0.001 0.000 0.194 16 E C 2.235 178.755 176.600 -0.133 0.000 0.994 16 E CA 1.241 57.609 56.400 -0.053 0.000 0.801 16 E CB -0.347 29.396 29.700 0.072 0.000 0.743 16 E HN 0.575 nan 8.360 nan 0.000 0.453 17 A N 1.235 123.981 122.820 -0.124 0.000 1.902 17 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 17 A C 2.147 179.653 177.584 -0.130 0.000 1.181 17 A CA 1.116 53.085 52.037 -0.113 0.000 0.623 17 A CB -0.354 18.585 19.000 -0.101 0.000 0.818 17 A HN 0.118 nan 8.150 nan 0.000 0.443 18 R N -0.389 120.012 120.500 -0.164 0.000 2.075 18 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 18 R C 2.083 178.254 176.300 -0.215 0.000 1.126 18 R CA 1.434 57.431 56.100 -0.172 0.000 0.963 18 R CB -1.291 28.909 30.300 -0.167 0.000 0.858 18 R HN 0.429 nan 8.270 nan 0.000 0.435 19 V N 1.322 121.043 119.914 -0.321 0.000 2.427 19 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 19 V C 2.463 178.462 176.094 -0.158 0.000 1.051 19 V CA 1.592 63.724 62.300 -0.280 0.000 1.048 19 V CB -0.800 30.803 31.823 -0.366 0.000 0.666 19 V HN 0.289 nan 8.190 nan 0.000 0.456 20 A N 0.146 122.887 122.820 -0.132 0.000 2.070 20 A HA -0.089 4.231 4.320 -0.001 0.000 0.220 20 A C 2.391 179.932 177.584 -0.073 0.000 1.159 20 A CA 1.723 53.712 52.037 -0.080 0.000 0.656 20 A CB -0.581 18.380 19.000 -0.065 0.000 0.800 20 A HN 0.570 nan 8.150 nan 0.000 0.453 21 A N -1.744 121.024 122.820 -0.087 0.000 2.024 21 A HA 0.258 4.578 4.320 -0.001 0.000 0.220 21 A C 2.245 179.789 177.584 -0.066 0.000 1.164 21 A CA 1.829 53.822 52.037 -0.072 0.000 0.643 21 A CB -0.863 18.089 19.000 -0.079 0.000 0.806 21 A HN 1.872 nan 8.150 nan 0.000 0.451 22 G N -0.638 108.115 108.800 -0.078 0.000 2.234 22 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.235 22 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.235 22 G C 0.234 175.084 174.900 -0.083 0.000 0.997 22 G CA 0.886 45.944 45.100 -0.070 0.000 0.623 22 G HN 1.030 nan 8.290 nan 0.000 0.514 23 D N -0.341 120.004 120.400 -0.091 0.000 2.650 23 D HA 0.345 4.984 4.640 -0.001 0.000 0.265 23 D C 0.580 176.796 176.300 -0.139 0.000 1.339 23 D CA 0.014 53.954 54.000 -0.100 0.000 0.816 23 D CB -0.779 39.987 40.800 -0.056 0.000 1.091 23 D HN 0.431 nan 8.370 nan 0.000 0.483 24 C N 1.192 120.394 119.300 -0.162 0.000 2.651 24 C HA 0.377 4.836 4.460 -0.001 0.000 0.410 24 C C 0.315 175.159 174.990 -0.244 0.000 1.372 24 C CA -0.120 58.792 59.018 -0.177 0.000 1.707 24 C CB -0.682 26.948 27.740 -0.184 0.000 2.501 24 C HN 0.232 nan 8.230 nan 0.000 0.598 25 V N 8.702 128.483 119.914 -0.221 0.000 2.394 25 V HA 0.407 4.527 4.120 -0.001 0.000 0.282 25 V C 0.191 176.185 176.094 -0.166 0.000 1.031 25 V CA -0.233 61.892 62.300 -0.291 0.000 0.881 25 V CB 1.295 32.986 31.823 -0.220 0.000 0.982 25 V HN 0.731 nan 8.190 nan 0.000 0.451 26 L N 5.837 126.966 121.223 -0.156 0.000 2.325 26 L HA 0.669 5.009 4.340 -0.001 0.000 0.278 26 L C -0.303 176.564 176.870 -0.006 0.000 1.023 26 L CA -0.429 54.392 54.840 -0.031 0.000 0.811 26 L CB 1.790 43.875 42.059 0.044 0.000 1.249 26 L HN 0.491 nan 8.230 nan 0.000 0.431 27 M N 4.345 123.958 119.600 0.022 0.000 2.321 27 M HA 0.438 4.918 4.480 -0.001 0.000 0.315 27 M C -1.340 174.999 176.300 0.065 0.000 1.052 27 M CA -0.642 54.681 55.300 0.038 0.000 0.936 27 M CB 2.691 35.296 32.600 0.007 0.000 1.639 27 M HN 0.282 nan 8.290 nan 0.000 0.433 28 L N 5.861 127.132 121.223 0.081 0.000 2.342 28 L HA 0.650 4.990 4.340 -0.001 0.000 0.276 28 L C -2.724 174.203 176.870 0.096 0.000 0.997 28 L CA -1.585 53.312 54.840 0.093 0.000 0.838 28 L CB 1.457 43.575 42.059 0.098 0.000 1.224 28 L HN 0.304 nan 8.230 nan 0.000 0.416 29 P HA 0.292 nan 4.420 nan 0.000 0.280 29 P C -1.287 176.081 177.300 0.113 0.000 1.244 29 P CA -0.199 62.967 63.100 0.110 0.000 0.784 29 P CB 1.307 33.075 31.700 0.114 0.000 0.913 30 V N 3.427 123.420 119.914 0.132 0.000 2.380 30 V HA 0.607 4.726 4.120 -0.001 0.000 0.286 30 V C 0.708 176.911 176.094 0.182 0.000 1.015 30 V CA -0.122 62.263 62.300 0.143 0.000 0.834 30 V CB 1.132 33.041 31.823 0.144 0.000 1.009 30 V HN 0.772 nan 8.190 nan 0.000 0.428 31 G N 2.964 111.850 108.800 0.145 0.000 3.247 31 G HA2 0.980 4.939 3.960 -0.001 0.000 0.163 31 G HA3 0.980 4.939 3.960 -0.001 0.000 0.163 31 G C -0.449 174.487 174.900 0.059 0.000 1.206 31 G CA -0.102 45.089 45.100 0.151 0.000 0.918 31 G HN 1.275 nan 8.290 nan 0.000 0.625 32 A N -1.960 120.823 122.820 -0.062 0.000 2.549 32 A HA 0.540 4.859 4.320 -0.001 0.000 0.291 32 A C -2.218 175.251 177.584 -0.191 0.000 1.034 32 A CA -0.481 51.430 52.037 -0.209 0.000 0.655 32 A CB 1.105 19.735 19.000 -0.616 0.000 1.299 32 A HN 1.424 nan 8.150 nan 0.000 0.427 33 L N 1.133 122.236 121.223 -0.201 0.000 2.277 33 L HA 0.781 5.121 4.340 -0.001 0.000 0.284 33 L C -0.137 176.710 176.870 -0.039 0.000 1.028 33 L CA 0.336 55.090 54.840 -0.142 0.000 0.835 33 L CB 0.639 42.589 42.059 -0.182 0.000 1.215 33 L HN 0.774 nan 8.230 nan 0.000 0.425 34 E N 2.516 122.745 120.200 0.049 0.000 2.343 34 E HA 0.327 4.676 4.350 -0.001 0.000 0.278 34 E C -1.316 175.407 176.600 0.205 0.000 0.910 34 E CA -0.847 55.612 56.400 0.099 0.000 0.757 34 E CB 1.532 31.291 29.700 0.099 0.000 1.218 34 E HN 0.653 nan 8.360 nan 0.000 0.435 35 Q N 2.016 121.856 119.800 0.067 0.000 2.349 35 Q HA 0.071 4.411 4.340 -0.001 0.000 0.287 35 Q C -0.968 175.024 176.000 -0.014 0.000 1.044 35 Q CA 0.867 56.688 55.803 0.031 0.000 0.918 35 Q CB 0.363 29.029 28.738 -0.120 0.000 1.242 35 Q HN 0.507 nan 8.270 nan 0.000 0.405 36 H N 1.656 120.672 119.070 -0.091 0.000 2.779 36 H HA 0.498 5.053 4.556 -0.001 0.000 0.230 36 H C 0.142 175.350 175.328 -0.199 0.000 1.365 36 H CA 0.409 56.320 56.048 -0.229 0.000 1.086 36 H CB 0.663 30.277 29.762 -0.246 0.000 2.038 36 H HN 1.116 nan 8.280 nan 0.000 0.558 37 G N -0.459 108.328 108.800 -0.022 0.000 2.741 37 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.222 37 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.222 37 G C 0.412 175.456 174.900 0.240 0.000 1.364 37 G CA -0.069 45.094 45.100 0.105 0.000 0.866 37 G HN 0.656 nan 8.290 nan 0.000 0.555 38 H N 0.142 119.321 119.070 0.181 0.000 2.535 38 H HA -0.005 4.550 4.556 -0.001 0.000 0.273 38 H C 2.025 177.437 175.328 0.139 0.000 0.983 38 H CA 0.982 57.116 56.048 0.143 0.000 1.238 38 H CB 0.169 30.020 29.762 0.148 0.000 1.412 38 H HN 0.659 nan 8.280 nan 0.000 0.562 39 H N -0.741 118.421 119.070 0.153 0.000 2.586 39 H HA 0.264 4.820 4.556 -0.001 0.000 0.273 39 H C 0.264 175.629 175.328 0.062 0.000 0.997 39 H CA -0.132 55.969 56.048 0.089 0.000 1.177 39 H CB 0.314 30.112 29.762 0.060 0.000 1.471 39 H HN 0.229 nan 8.280 nan 0.000 0.538 40 M N 1.530 120.905 119.600 -0.375 0.000 2.531 40 M HA 0.383 4.863 4.480 -0.001 0.000 0.286 40 M C -0.423 175.788 176.300 -0.148 0.000 1.232 40 M CA -0.760 54.360 55.300 -0.299 0.000 0.877 40 M CB 2.417 34.725 32.600 -0.486 0.000 1.726 40 M HN 0.275 nan 8.290 nan 0.000 0.463 41 C N 1.571 120.794 119.300 -0.128 0.000 2.705 41 C HA 0.301 4.760 4.460 -0.001 0.000 0.348 41 C C 1.272 176.191 174.990 -0.119 0.000 1.386 41 C CA -0.411 58.544 59.018 -0.105 0.000 2.361 41 C CB -0.150 27.518 27.740 -0.121 0.000 2.486 41 C HN 1.020 nan 8.230 nan 0.000 0.728 42 M N 1.832 121.385 119.600 -0.078 0.000 2.441 42 M HA 0.056 4.535 4.480 -0.001 0.000 0.244 42 M C 1.132 177.369 176.300 -0.105 0.000 1.122 42 M CA 0.364 55.647 55.300 -0.029 0.000 1.041 42 M CB -0.503 32.108 32.600 0.018 0.000 1.438 42 M HN 0.930 nan 8.290 nan 0.000 0.484 43 N N 0.089 118.684 118.700 -0.175 0.000 2.276 43 N HA 0.029 4.768 4.740 -0.001 0.000 0.212 43 N C 0.903 176.283 175.510 -0.216 0.000 1.127 43 N CA -0.012 52.925 53.050 -0.188 0.000 0.834 43 N CB -0.677 37.693 38.487 -0.194 0.000 1.014 43 N HN 0.016 nan 8.380 nan 0.000 0.491 44 V N 0.892 120.610 119.914 -0.327 0.000 2.278 44 V HA -0.280 3.840 4.120 -0.001 0.000 0.251 44 V C 1.319 177.356 176.094 -0.095 0.000 1.062 44 V CA 2.201 64.314 62.300 -0.312 0.000 1.038 44 V CB -0.499 30.931 31.823 -0.656 0.000 0.646 44 V HN 0.303 nan 8.190 nan 0.000 0.447 45 D N -0.693 119.698 120.400 -0.016 0.000 2.351 45 D HA -0.080 4.559 4.640 -0.001 0.000 0.216 45 D C 1.788 178.176 176.300 0.146 0.000 0.968 45 D CA 0.776 54.891 54.000 0.192 0.000 0.899 45 D CB 0.086 41.049 40.800 0.272 0.000 0.907 45 D HN 0.389 nan 8.370 nan 0.000 0.514 46 V N -0.049 119.882 119.914 0.028 0.000 2.690 46 V HA -0.011 4.108 4.120 -0.001 0.000 0.240 46 V C 2.461 178.560 176.094 0.007 0.000 1.078 46 V CA 0.294 62.600 62.300 0.011 0.000 1.102 46 V CB -0.070 31.714 31.823 -0.065 0.000 0.800 46 V HN 0.128 nan 8.190 nan 0.000 0.479 47 L N -0.193 120.997 121.223 -0.056 0.000 2.012 47 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 47 L C 2.452 179.361 176.870 0.065 0.000 1.073 47 L CA 1.752 56.558 54.840 -0.057 0.000 0.748 47 L CB -0.653 41.256 42.059 -0.249 0.000 0.891 47 L HN 0.309 nan 8.230 nan 0.000 0.431 48 L N -0.156 121.097 121.223 0.050 0.000 1.976 48 L HA -0.132 4.208 4.340 -0.001 0.000 0.209 48 L C -0.019 176.756 176.870 -0.158 0.000 1.071 48 L CA 1.389 56.210 54.840 -0.032 0.000 0.746 48 L CB -2.145 39.913 42.059 -0.003 0.000 0.890 48 L HN 0.243 nan 8.230 nan 0.000 0.432 49 P HA -0.120 nan 4.420 nan 0.000 0.220 49 P C 1.440 178.750 177.300 0.018 0.000 1.148 49 P CA 1.436 64.526 63.100 -0.017 0.000 0.803 49 P CB -0.109 31.705 31.700 0.191 0.000 0.782 50 T N 0.203 114.796 114.554 0.065 0.000 2.777 50 T HA -0.035 4.315 4.350 -0.001 0.000 0.266 50 T C 2.105 176.882 174.700 0.129 0.000 1.040 50 T CA 1.596 63.771 62.100 0.125 0.000 1.141 50 T CB -0.717 68.238 68.868 0.145 0.000 0.868 50 T HN 0.085 nan 8.240 nan 0.000 0.444 51 A N 1.005 123.881 122.820 0.093 0.000 1.902 51 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 51 A C 2.566 180.146 177.584 -0.007 0.000 1.181 51 A CA 1.244 53.325 52.037 0.073 0.000 0.623 51 A CB -0.956 18.082 19.000 0.063 0.000 0.818 51 A HN 0.352 nan 8.150 nan 0.000 0.443 52 V N -0.970 118.902 119.914 -0.070 0.000 2.358 52 V HA -0.301 3.818 4.120 -0.001 0.000 0.246 52 V C 2.651 178.703 176.094 -0.070 0.000 1.047 52 V CA 1.932 64.173 62.300 -0.098 0.000 1.035 52 V CB -1.123 30.600 31.823 -0.166 0.000 0.658 52 V HN 0.707 nan 8.190 nan 0.000 0.452 53 C N -0.203 119.070 119.300 -0.044 0.000 2.413 53 C HA -0.203 4.257 4.460 -0.001 0.000 0.276 53 C C 2.843 177.772 174.990 -0.102 0.000 1.236 53 C CA 1.696 60.683 59.018 -0.052 0.000 1.735 53 C CB -0.892 26.841 27.740 -0.011 0.000 2.031 53 C HN 0.614 nan 8.230 nan 0.000 0.474 54 K N 0.473 120.819 120.400 -0.090 0.000 2.009 54 K HA -0.197 4.123 4.320 -0.001 0.000 0.210 54 K C 2.263 178.792 176.600 -0.119 0.000 1.049 54 K CA 1.623 57.809 56.287 -0.168 0.000 0.929 54 K CB -0.220 32.285 32.500 0.008 0.000 0.714 54 K HN 0.456 nan 8.250 nan 0.000 0.440 55 R N 0.043 120.502 120.500 -0.069 0.000 2.075 55 R HA -0.075 4.264 4.340 -0.001 0.000 0.232 55 R C 2.342 178.601 176.300 -0.069 0.000 1.126 55 R CA 1.310 57.374 56.100 -0.061 0.000 0.963 55 R CB -0.254 30.015 30.300 -0.051 0.000 0.858 55 R HN 0.064 nan 8.270 nan 0.000 0.435 56 V N 1.023 120.891 119.914 -0.077 0.000 2.307 56 V HA -0.233 3.886 4.120 -0.001 0.000 0.245 56 V C 2.443 178.493 176.094 -0.074 0.000 1.045 56 V CA 1.971 64.227 62.300 -0.074 0.000 1.024 56 V CB -0.736 31.037 31.823 -0.084 0.000 0.651 56 V HN 0.410 nan 8.190 nan 0.000 0.449 57 A N -0.227 122.535 122.820 -0.097 0.000 1.908 57 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 57 A C 2.148 179.674 177.584 -0.097 0.000 1.181 57 A CA 2.104 54.075 52.037 -0.109 0.000 0.627 57 A CB -0.518 18.377 19.000 -0.175 0.000 0.818 57 A HN 0.659 nan 8.150 nan 0.000 0.445 58 E N -0.617 119.524 120.200 -0.098 0.000 2.110 58 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 58 E C 2.303 178.872 176.600 -0.052 0.000 0.988 58 E CA 1.187 57.543 56.400 -0.073 0.000 0.804 58 E CB -0.172 29.491 29.700 -0.063 0.000 0.745 58 E HN 0.575 nan 8.360 nan 0.000 0.458 59 R N 0.548 121.020 120.500 -0.047 0.000 2.119 59 R HA 0.009 4.348 4.340 -0.001 0.000 0.222 59 R C 2.412 178.695 176.300 -0.029 0.000 1.088 59 R CA 1.102 57.182 56.100 -0.034 0.000 0.984 59 R CB -0.182 30.100 30.300 -0.031 0.000 0.884 59 R HN 0.330 nan 8.270 nan 0.000 0.447 60 I N -3.575 116.976 120.570 -0.033 0.000 4.018 60 I HA 0.406 4.576 4.170 -0.001 0.000 0.337 60 I C 0.515 176.614 176.117 -0.030 0.000 1.327 60 I CA 0.230 61.516 61.300 -0.023 0.000 1.100 60 I CB 0.742 38.736 38.000 -0.011 0.000 1.025 60 I HN 0.143 nan 8.210 nan 0.000 0.396 61 G N 2.023 110.798 108.800 -0.042 0.000 2.225 61 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.264 61 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.264 61 G C 0.145 175.010 174.900 -0.058 0.000 1.060 61 G CA 0.168 45.240 45.100 -0.048 0.000 0.833 61 G HN 0.943 nan 8.290 nan 0.000 0.498 62 A N -0.908 121.872 122.820 -0.066 0.000 2.282 62 A HA 0.969 5.289 4.320 -0.001 0.000 0.324 62 A C 0.151 177.684 177.584 -0.085 0.000 1.119 62 A CA -0.717 51.276 52.037 -0.073 0.000 0.880 62 A CB 1.161 20.123 19.000 -0.064 0.000 1.294 62 A HN 0.840 nan 8.150 nan 0.000 0.493 63 L N -0.044 121.139 121.223 -0.067 0.000 2.341 63 L HA 0.608 4.947 4.340 -0.001 0.000 0.267 63 L C -1.095 175.742 176.870 -0.055 0.000 1.009 63 L CA -1.014 53.793 54.840 -0.055 0.000 0.819 63 L CB 2.085 44.166 42.059 0.037 0.000 1.323 63 L HN 0.398 nan 8.230 nan 0.000 0.425 64 V N 2.703 122.556 119.914 -0.101 0.000 2.409 64 V HA 0.406 4.525 4.120 -0.001 0.000 0.291 64 V C 0.322 176.482 176.094 0.110 0.000 1.020 64 V CA -0.622 61.651 62.300 -0.044 0.000 0.848 64 V CB 1.615 33.315 31.823 -0.206 0.000 0.990 64 V HN 0.629 nan 8.190 nan 0.000 0.430 65 M N 4.883 124.556 119.600 0.122 0.000 2.228 65 M HA 0.392 4.871 4.480 -0.001 0.000 0.326 65 M C -2.351 174.042 176.300 0.155 0.000 1.122 65 M CA -2.188 53.191 55.300 0.133 0.000 1.161 65 M CB 0.171 32.837 32.600 0.110 0.000 1.437 65 M HN 0.272 nan 8.290 nan 0.000 0.465 66 P HA 0.077 nan 4.420 nan 0.000 0.265 66 P C -0.031 177.324 177.300 0.092 0.000 1.193 66 P CA 0.157 63.316 63.100 0.098 0.000 0.765 66 P CB 0.294 32.029 31.700 0.059 0.000 0.823 67 G N 3.105 111.956 108.800 0.084 0.000 2.503 67 G HA2 0.355 4.314 3.960 -0.001 0.000 0.257 67 G HA3 0.355 4.314 3.960 -0.001 0.000 0.257 67 G C -0.508 174.429 174.900 0.062 0.000 1.214 67 G CA -0.680 44.467 45.100 0.078 0.000 0.839 67 G HN 0.424 nan 8.290 nan 0.000 0.559 68 L N 2.028 123.296 121.223 0.075 0.000 2.369 68 L HA 0.110 4.450 4.340 -0.001 0.000 0.279 68 L C 1.343 178.239 176.870 0.043 0.000 1.108 68 L CA -0.573 54.317 54.840 0.083 0.000 0.852 68 L CB 1.300 43.423 42.059 0.107 0.000 1.169 68 L HN 0.552 nan 8.230 nan 0.000 0.452 69 Q N 2.603 122.406 119.800 0.004 0.000 2.311 69 Q HA 0.013 4.352 4.340 -0.001 0.000 0.203 69 Q C -0.505 175.245 176.000 -0.416 0.000 0.954 69 Q CA 1.076 56.748 55.803 -0.220 0.000 0.885 69 Q CB 0.047 28.585 28.738 -0.333 0.000 0.963 69 Q HN 0.507 nan 8.270 nan 0.000 0.471 70 Y N -0.604 119.701 120.300 0.008 0.000 2.393 70 Y HA 0.629 5.178 4.550 -0.001 0.000 0.341 70 Y C 0.768 176.680 175.900 0.020 0.000 0.988 70 Y CA -0.757 57.340 58.100 -0.006 0.000 1.078 70 Y CB 1.936 40.391 38.460 -0.008 0.000 1.203 70 Y HN -0.103 nan 8.280 nan 0.000 0.453 71 G N 0.470 109.348 108.800 0.129 0.000 3.108 71 G HA2 0.306 4.266 3.960 -0.001 0.000 0.268 71 G HA3 0.306 4.266 3.960 -0.001 0.000 0.268 71 G C -1.870 173.156 174.900 0.210 0.000 1.361 71 G CA -0.745 44.467 45.100 0.186 0.000 1.047 71 G HN 0.479 nan 8.290 nan 0.000 0.540 72 Y N 0.764 121.186 120.300 0.204 0.000 2.385 72 Y HA 0.327 4.876 4.550 -0.001 0.000 0.346 72 Y C 1.155 177.173 175.900 0.196 0.000 1.270 72 Y CA -0.037 58.112 58.100 0.082 0.000 1.472 72 Y CB 0.531 39.005 38.460 0.022 0.000 1.354 72 Y HN 0.354 nan 8.280 nan 0.000 0.611 73 K N 2.378 122.143 120.400 -1.058 0.000 2.511 73 K HA 0.009 4.329 4.320 -0.001 0.000 0.280 73 K C 0.141 176.654 176.600 -0.145 0.000 1.008 73 K CA 0.302 56.238 56.287 -0.586 0.000 1.050 73 K CB 0.204 32.247 32.500 -0.762 0.000 0.889 73 K HN 0.567 nan 8.250 nan 0.000 0.484 74 S N 2.966 118.690 115.700 0.040 0.000 2.533 74 S HA -0.009 4.460 4.470 -0.001 0.000 0.282 74 S C -0.310 174.345 174.600 0.092 0.000 1.304 74 S CA -0.582 57.688 58.200 0.116 0.000 1.063 74 S CB 0.389 63.624 63.200 0.058 0.000 0.881 74 S HN 0.299 nan 8.310 nan 0.000 0.493 75 Q N 2.859 122.712 119.800 0.088 0.000 2.235 75 Q HA 0.227 4.567 4.340 -0.001 0.000 0.256 75 Q C 0.966 176.962 176.000 -0.007 0.000 0.951 75 Q CA -0.430 55.434 55.803 0.102 0.000 0.890 75 Q CB 1.331 30.158 28.738 0.148 0.000 1.279 75 Q HN 0.918 nan 8.270 nan 0.000 0.444 76 Q N 2.179 121.963 119.800 -0.028 0.000 2.045 76 Q HA -0.192 4.148 4.340 -0.001 0.000 0.206 76 Q C 0.801 176.625 176.000 -0.294 0.000 0.991 76 Q CA 1.869 57.621 55.803 -0.085 0.000 0.851 76 Q CB 0.244 28.908 28.738 -0.122 0.000 0.911 76 Q HN 0.445 nan 8.270 nan 0.000 0.418 77 K N -0.462 119.619 120.400 -0.533 0.000 2.439 77 K HA -0.050 4.270 4.320 -0.001 0.000 0.197 77 K C 1.826 178.210 176.600 -0.360 0.000 1.041 77 K CA 1.145 56.969 56.287 -0.772 0.000 0.970 77 K CB 0.255 32.319 32.500 -0.726 0.000 0.773 77 K HN 0.304 nan 8.250 nan 0.000 0.479 78 S N -1.955 113.597 115.700 -0.247 0.000 2.741 78 S HA 0.090 4.560 4.470 -0.001 0.000 0.245 78 S C 1.669 176.086 174.600 -0.304 0.000 1.083 78 S CA 0.074 58.126 58.200 -0.247 0.000 0.873 78 S CB 0.701 63.803 63.200 -0.164 0.000 0.814 78 S HN 0.211 nan 8.310 nan 0.000 0.476 79 G N -0.340 108.244 108.800 -0.360 0.000 3.441 79 G HA2 0.522 4.481 3.960 -0.001 0.000 0.263 79 G HA3 0.522 4.481 3.960 -0.001 0.000 0.263 79 G C 0.952 175.432 174.900 -0.701 0.000 1.014 79 G CA 0.043 44.651 45.100 -0.820 0.000 0.833 79 G HN 1.290 nan 8.290 nan 0.000 0.514 80 G N -0.829 107.806 108.800 -0.274 0.000 2.308 80 G HA2 0.330 4.290 3.960 -0.001 0.000 0.221 80 G HA3 0.330 4.290 3.960 -0.001 0.000 0.221 80 G C 0.836 175.871 174.900 0.225 0.000 1.032 80 G CA 0.704 45.768 45.100 -0.060 0.000 0.623 80 G HN 2.203 nan 8.290 nan 0.000 0.506 81 G N -0.867 108.018 108.800 0.142 0.000 2.528 81 G HA2 0.313 4.272 3.960 -0.001 0.000 0.681 81 G HA3 0.313 4.272 3.960 -0.001 0.000 0.681 81 G C -0.385 174.685 174.900 0.283 0.000 1.340 81 G CA 0.385 45.693 45.100 0.347 0.000 0.855 81 G HN 1.045 nan 8.290 nan 0.000 0.649 82 N N 0.008 118.871 118.700 0.271 0.000 2.362 82 N HA 0.063 4.802 4.740 -0.001 0.000 0.204 82 N C 1.726 177.345 175.510 0.181 0.000 1.166 82 N CA 0.833 53.982 53.050 0.165 0.000 0.831 82 N CB -0.023 38.519 38.487 0.093 0.000 1.008 82 N HN 0.680 nan 8.380 nan 0.000 0.472 83 H N -2.113 117.049 119.070 0.153 0.000 2.563 83 H HA 0.092 4.647 4.556 -0.001 0.000 0.264 83 H C -0.212 175.123 175.328 0.012 0.000 0.957 83 H CA -0.262 55.813 56.048 0.045 0.000 1.173 83 H CB -0.449 29.292 29.762 -0.034 0.000 1.420 83 H HN 0.023 nan 8.280 nan 0.000 0.551 84 F N 4.293 123.984 119.950 -0.430 0.000 2.471 84 F HA 0.271 4.798 4.527 -0.001 0.000 0.353 84 F C -1.496 174.253 175.800 -0.086 0.000 1.113 84 F CA -1.998 55.845 58.000 -0.261 0.000 1.262 84 F CB 0.582 39.437 39.000 -0.242 0.000 1.146 84 F HN 0.074 nan 8.300 nan 0.000 0.578 85 P HA 0.281 nan 4.420 nan 0.000 0.276 85 P C 0.524 177.893 177.300 0.114 0.000 1.252 85 P CA 0.394 63.550 63.100 0.092 0.000 0.802 85 P CB 1.356 33.095 31.700 0.065 0.000 1.035 86 G N 0.258 109.107 108.800 0.081 0.000 2.900 86 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.223 86 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.223 86 G C 0.327 175.271 174.900 0.073 0.000 1.293 86 G CA 0.428 45.573 45.100 0.074 0.000 0.792 86 G HN 0.715 nan 8.290 nan 0.000 0.527 87 T N 2.811 117.414 114.554 0.080 0.000 2.831 87 T HA 0.451 4.801 4.350 -0.001 0.000 0.291 87 T C 0.091 174.832 174.700 0.067 0.000 0.981 87 T CA 1.377 63.514 62.100 0.061 0.000 1.174 87 T CB 0.692 69.594 68.868 0.057 0.000 0.929 87 T HN 0.502 nan 8.240 nan 0.000 0.532 88 T N 4.087 118.692 114.554 0.086 0.000 2.934 88 T HA 0.424 4.774 4.350 -0.001 0.000 0.328 88 T C -0.178 174.610 174.700 0.147 0.000 1.068 88 T CA -0.714 61.463 62.100 0.129 0.000 1.018 88 T CB 0.840 69.851 68.868 0.238 0.000 1.009 88 T HN 0.471 nan 8.240 nan 0.000 0.471 89 S N 2.966 118.694 115.700 0.047 0.000 2.578 89 S HA 0.687 5.157 4.470 -0.001 0.000 0.301 89 S C -0.039 174.539 174.600 -0.037 0.000 1.091 89 S CA -0.952 57.249 58.200 0.002 0.000 1.032 89 S CB 1.108 64.254 63.200 -0.090 0.000 1.064 89 S HN 0.484 nan 8.310 nan 0.000 0.508 90 L N 1.418 122.627 121.223 -0.024 0.000 2.375 90 L HA 0.483 4.822 4.340 -0.001 0.000 0.268 90 L C -0.055 176.776 176.870 -0.065 0.000 1.058 90 L CA -1.026 53.792 54.840 -0.036 0.000 0.803 90 L CB 0.632 42.700 42.059 0.015 0.000 1.212 90 L HN 0.491 nan 8.230 nan 0.000 0.451 91 D N 0.603 120.973 120.400 -0.050 0.000 2.344 91 D HA 0.121 4.761 4.640 -0.001 0.000 0.244 91 D C 0.970 177.234 176.300 -0.060 0.000 1.134 91 D CA 0.281 54.262 54.000 -0.031 0.000 0.930 91 D CB 1.593 42.377 40.800 -0.026 0.000 1.175 91 D HN 0.679 nan 8.370 nan 0.000 0.437 92 G N 0.715 109.412 108.800 -0.171 0.000 2.440 92 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.218 92 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.218 92 G C 1.389 176.190 174.900 -0.165 0.000 1.154 92 G CA 1.096 45.788 45.100 -0.681 0.000 0.767 92 G HN 0.529 nan 8.290 nan 0.000 0.552 93 A N 0.254 123.054 122.820 -0.033 0.000 1.972 93 A HA -0.003 4.317 4.320 -0.001 0.000 0.219 93 A C 2.526 180.118 177.584 0.013 0.000 1.169 93 A CA 2.407 54.458 52.037 0.023 0.000 0.635 93 A CB -0.770 18.242 19.000 0.021 0.000 0.810 93 A HN 0.316 nan 8.150 nan 0.000 0.446 94 T N -0.028 114.521 114.554 -0.009 0.000 2.737 94 T HA -0.103 4.246 4.350 -0.001 0.000 0.265 94 T C 1.840 176.552 174.700 0.020 0.000 1.038 94 T CA 1.428 63.528 62.100 -0.001 0.000 1.144 94 T CB -0.353 68.505 68.868 -0.016 0.000 0.866 94 T HN 0.318 nan 8.240 nan 0.000 0.434 95 L N 1.195 122.431 121.223 0.023 0.000 2.056 95 L HA -0.040 4.300 4.340 -0.001 0.000 0.207 95 L C 2.482 179.405 176.870 0.088 0.000 1.078 95 L CA 1.857 56.738 54.840 0.069 0.000 0.749 95 L CB -1.343 40.770 42.059 0.090 0.000 0.901 95 L HN 0.166 nan 8.230 nan 0.000 0.433 96 T N -0.381 114.233 114.554 0.101 0.000 2.684 96 T HA -0.149 4.200 4.350 -0.001 0.000 0.267 96 T C 1.679 176.412 174.700 0.055 0.000 1.036 96 T CA 1.464 63.627 62.100 0.105 0.000 1.148 96 T CB -0.945 68.000 68.868 0.128 0.000 0.863 96 T HN 0.610 nan 8.240 nan 0.000 0.436 97 G N 0.758 109.582 108.800 0.040 0.000 2.422 97 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 97 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 97 G C 1.717 176.628 174.900 0.017 0.000 1.146 97 G CA 1.473 46.585 45.100 0.021 0.000 0.769 97 G HN 0.458 nan 8.290 nan 0.000 0.547 98 T N 0.766 115.338 114.554 0.030 0.000 2.708 98 T HA -0.100 4.250 4.350 -0.001 0.000 0.266 98 T C 2.555 177.273 174.700 0.030 0.000 1.037 98 T CA 1.217 63.336 62.100 0.032 0.000 1.146 98 T CB -0.276 68.623 68.868 0.050 0.000 0.865 98 T HN 0.062 nan 8.240 nan 0.000 0.435 99 V N 1.607 121.544 119.914 0.039 0.000 2.295 99 V HA -0.229 3.891 4.120 -0.001 0.000 0.246 99 V C 2.674 178.765 176.094 -0.005 0.000 1.049 99 V CA 1.962 64.281 62.300 0.032 0.000 1.024 99 V CB -0.729 31.122 31.823 0.047 0.000 0.648 99 V HN 0.509 nan 8.190 nan 0.000 0.447 100 Q N -0.150 119.643 119.800 -0.013 0.000 2.061 100 Q HA -0.284 4.056 4.340 -0.001 0.000 0.204 100 Q C 1.957 177.920 176.000 -0.061 0.000 0.984 100 Q CA 2.325 58.101 55.803 -0.046 0.000 0.846 100 Q CB -0.189 28.530 28.738 -0.031 0.000 0.902 100 Q HN 0.630 nan 8.270 nan 0.000 0.421 101 D N 0.400 120.778 120.400 -0.036 0.000 2.117 101 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 101 D C 1.936 178.205 176.300 -0.052 0.000 0.987 101 D CA 1.199 55.175 54.000 -0.039 0.000 0.829 101 D CB -0.221 40.568 40.800 -0.018 0.000 0.961 101 D HN 0.383 nan 8.370 nan 0.000 0.460 102 I N 0.557 121.107 120.570 -0.035 0.000 2.226 102 I HA -0.218 3.952 4.170 -0.001 0.000 0.245 102 I C 2.356 178.431 176.117 -0.069 0.000 1.100 102 I CA 0.715 61.997 61.300 -0.031 0.000 1.374 102 I CB -0.122 37.885 38.000 0.012 0.000 1.057 102 I HN -0.040 nan 8.210 nan 0.000 0.413 103 I N 0.306 120.813 120.570 -0.105 0.000 2.226 103 I HA -0.294 3.875 4.170 -0.001 0.000 0.245 103 I C 2.793 178.723 176.117 -0.311 0.000 1.100 103 I CA 1.162 62.320 61.300 -0.238 0.000 1.374 103 I CB -0.411 37.390 38.000 -0.332 0.000 1.057 103 I HN 0.200 nan 8.210 nan 0.000 0.413 104 R N 0.991 121.360 120.500 -0.218 0.000 2.083 104 R HA -0.201 4.138 4.340 -0.001 0.000 0.237 104 R C 2.167 178.373 176.300 -0.157 0.000 1.137 104 R CA 1.610 57.603 56.100 -0.179 0.000 0.951 104 R CB -0.083 30.149 30.300 -0.114 0.000 0.851 104 R HN 0.316 nan 8.270 nan 0.000 0.434 105 E N 0.658 120.760 120.200 -0.163 0.000 2.072 105 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 105 E C 2.172 178.460 176.600 -0.520 0.000 0.985 105 E CA 0.991 57.242 56.400 -0.248 0.000 0.801 105 E CB -0.155 29.433 29.700 -0.185 0.000 0.750 105 E HN 0.425 nan 8.360 nan 0.000 0.452 106 L N 0.563 121.585 121.223 -0.336 0.000 2.046 106 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 106 L C 2.592 179.505 176.870 0.072 0.000 1.077 106 L CA 1.123 55.863 54.840 -0.167 0.000 0.747 106 L CB -0.564 41.608 42.059 0.188 0.000 0.896 106 L HN 0.071 nan 8.230 nan 0.000 0.432 107 A N 0.137 123.023 122.820 0.109 0.000 1.902 107 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 107 A C 2.430 180.077 177.584 0.106 0.000 1.181 107 A CA 1.793 53.951 52.037 0.201 0.000 0.623 107 A CB -0.600 18.405 19.000 0.008 0.000 0.818 107 A HN 0.365 nan 8.150 nan 0.000 0.443 108 R N -0.830 119.677 120.500 0.011 0.000 2.105 108 R HA -0.193 4.147 4.340 -0.001 0.000 0.239 108 R C 1.885 178.295 176.300 0.184 0.000 1.135 108 R CA 1.891 58.028 56.100 0.062 0.000 0.967 108 R CB -0.505 29.813 30.300 0.031 0.000 0.861 108 R HN 0.807 nan 8.270 nan 0.000 0.442 109 H N -1.922 117.234 119.070 0.143 0.000 2.457 109 H HA 0.016 4.572 4.556 -0.001 0.000 0.294 109 H C 1.180 176.579 175.328 0.117 0.000 1.064 109 H CA 0.374 56.527 56.048 0.174 0.000 1.330 109 H CB 0.306 30.247 29.762 0.297 0.000 1.395 109 H HN 0.618 nan 8.280 nan 0.000 0.541 110 G N -0.021 108.911 108.800 0.220 0.000 2.184 110 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.206 110 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.206 110 G C 0.339 175.280 174.900 0.068 0.000 0.995 110 G CA -0.082 45.090 45.100 0.120 0.000 0.651 110 G HN 0.619 nan 8.290 nan 0.000 0.511 111 A N -0.075 122.808 122.820 0.106 0.000 2.386 111 A HA 0.765 5.085 4.320 -0.001 0.000 0.248 111 A C 1.228 178.697 177.584 -0.193 0.000 1.082 111 A CA 0.367 52.390 52.037 -0.024 0.000 0.789 111 A CB 0.377 19.420 19.000 0.071 0.000 1.025 111 A HN 0.301 nan 8.150 nan 0.000 0.490 112 R N 0.209 120.422 120.500 -0.479 0.000 2.539 112 R HA 0.134 4.474 4.340 -0.001 0.000 0.342 112 R C -0.600 175.102 176.300 -0.997 0.000 0.941 112 R CA 0.179 55.789 56.100 -0.816 0.000 1.146 112 R CB 0.504 30.604 30.300 -0.332 0.000 1.541 112 R HN 0.781 nan 8.270 nan 0.000 0.525 113 R N 0.861 120.835 120.500 -0.876 0.000 2.451 113 R HA 0.473 4.812 4.340 -0.001 0.000 0.307 113 R C -1.255 174.618 176.300 -0.711 0.000 0.965 113 R CA -0.737 54.754 56.100 -1.015 0.000 0.865 113 R CB 2.076 31.527 30.300 -1.416 0.000 1.174 113 R HN -0.174 nan 8.270 nan 0.000 0.455 114 L N 2.808 123.825 121.223 -0.343 0.000 2.410 114 L HA 0.519 4.859 4.340 -0.001 0.000 0.270 114 L C -1.376 175.601 176.870 0.179 0.000 0.983 114 L CA -0.740 54.095 54.840 -0.009 0.000 0.822 114 L CB 2.411 44.603 42.059 0.222 0.000 1.285 114 L HN 0.351 nan 8.230 nan 0.000 0.409 115 V N 6.325 126.326 119.914 0.146 0.000 2.357 115 V HA 0.424 4.544 4.120 -0.001 0.000 0.284 115 V C -0.133 176.033 176.094 0.120 0.000 1.018 115 V CA -0.448 61.958 62.300 0.177 0.000 0.841 115 V CB 1.427 33.343 31.823 0.155 0.000 0.991 115 V HN 0.594 nan 8.190 nan 0.000 0.437 116 L N 5.771 127.063 121.223 0.115 0.000 2.255 116 L HA 0.525 4.865 4.340 -0.001 0.000 0.289 116 L C 0.010 176.921 176.870 0.070 0.000 1.046 116 L CA 0.073 54.968 54.840 0.092 0.000 0.816 116 L CB 1.111 43.223 42.059 0.088 0.000 1.197 116 L HN 0.617 nan 8.230 nan 0.000 0.427 117 M N 4.497 124.140 119.600 0.071 0.000 2.055 117 M HA 0.271 4.750 4.480 -0.001 0.000 0.347 117 M C -0.435 175.918 176.300 0.088 0.000 1.123 117 M CA -0.512 54.826 55.300 0.063 0.000 1.035 117 M CB 0.695 33.336 32.600 0.067 0.000 1.484 117 M HN 0.458 nan 8.290 nan 0.000 0.428 118 N N 2.747 121.469 118.700 0.037 0.000 2.529 118 N HA 0.417 5.157 4.740 -0.001 0.000 0.278 118 N C 0.472 176.062 175.510 0.134 0.000 1.146 118 N CA 0.280 53.374 53.050 0.073 0.000 0.980 118 N CB 1.425 39.915 38.487 0.005 0.000 1.124 118 N HN 0.752 nan 8.380 nan 0.000 0.458 119 G N 0.697 109.702 108.800 0.342 0.000 3.274 119 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.250 119 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.250 119 G C -0.616 174.718 174.900 0.724 0.000 1.024 119 G CA -0.020 45.443 45.100 0.606 0.000 0.840 119 G HN 0.690 nan 8.290 nan 0.000 0.522 120 H N -0.609 118.745 119.070 0.474 0.000 2.860 120 H HA 0.366 4.922 4.556 -0.001 0.000 0.312 120 H C 0.656 176.256 175.328 0.454 0.000 0.995 120 H CA -1.337 54.964 56.048 0.422 0.000 1.311 120 H CB 0.647 30.586 29.762 0.295 0.000 1.478 120 H HN -0.004 nan 8.280 nan 0.000 0.508 121 Y N 3.796 124.187 120.300 0.152 0.000 2.062 121 Y HA -0.339 4.210 4.550 -0.001 0.000 0.276 121 Y C 1.553 177.429 175.900 -0.040 0.000 1.189 121 Y CA 2.617 60.783 58.100 0.111 0.000 1.130 121 Y CB 0.146 38.576 38.460 -0.050 0.000 0.959 121 Y HN 0.729 nan 8.280 nan 0.000 0.499 122 E N -0.022 120.005 120.200 -0.288 0.000 2.333 122 E HA -0.175 4.175 4.350 -0.001 0.000 0.198 122 E C 1.705 178.383 176.600 0.130 0.000 1.007 122 E CA 1.067 57.413 56.400 -0.089 0.000 0.845 122 E CB -0.260 29.459 29.700 0.032 0.000 0.766 122 E HN 0.504 nan 8.360 nan 0.000 0.507 123 N N -0.262 118.518 118.700 0.132 0.000 2.270 123 N HA -0.053 4.687 4.740 -0.001 0.000 0.181 123 N C 1.473 177.065 175.510 0.138 0.000 1.016 123 N CA 0.792 54.007 53.050 0.274 0.000 0.870 123 N CB -0.237 38.424 38.487 0.290 0.000 0.979 123 N HN 0.006 nan 8.380 nan 0.000 0.431 124 S N 1.287 116.971 115.700 -0.027 0.000 2.412 124 S HA -0.215 4.255 4.470 -0.001 0.000 0.246 124 S C 1.817 176.322 174.600 -0.158 0.000 1.073 124 S CA 1.477 59.609 58.200 -0.114 0.000 1.186 124 S CB -0.244 62.818 63.200 -0.231 0.000 1.084 124 S HN 0.297 nan 8.310 nan 0.000 0.434 125 M N -0.214 119.202 119.600 -0.306 0.000 2.374 125 M HA 0.094 4.574 4.480 -0.001 0.000 0.264 125 M C 1.680 177.667 176.300 -0.522 0.000 1.067 125 M CA 1.104 56.132 55.300 -0.454 0.000 1.103 125 M CB -1.424 30.801 32.600 -0.625 0.000 1.402 125 M HN 0.299 nan 8.290 nan 0.000 0.444 126 F N -0.373 119.491 119.950 -0.143 0.000 2.416 126 F HA 0.046 4.573 4.527 -0.001 0.000 0.296 126 F C 2.210 177.979 175.800 -0.052 0.000 1.099 126 F CA 0.453 58.385 58.000 -0.113 0.000 1.427 126 F CB -0.549 38.371 39.000 -0.133 0.000 1.079 126 F HN 0.009 nan 8.300 nan 0.000 0.536 127 I N -0.819 119.802 120.570 0.086 0.000 2.286 127 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 127 I C 2.265 178.386 176.117 0.007 0.000 1.104 127 I CA 0.676 62.012 61.300 0.061 0.000 1.397 127 I CB -0.406 37.626 38.000 0.053 0.000 1.072 127 I HN -0.088 nan 8.210 nan 0.000 0.417 128 V N 0.918 120.805 119.914 -0.045 0.000 2.287 128 V HA -0.304 3.816 4.120 -0.001 0.000 0.248 128 V C 2.530 178.588 176.094 -0.059 0.000 1.053 128 V CA 2.277 64.539 62.300 -0.063 0.000 1.027 128 V CB -0.556 31.203 31.823 -0.106 0.000 0.646 128 V HN 0.438 nan 8.190 nan 0.000 0.447 129 E N 0.690 120.846 120.200 -0.073 0.000 2.106 129 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 129 E C 2.168 178.755 176.600 -0.020 0.000 0.984 129 E CA 1.502 57.871 56.400 -0.051 0.000 0.806 129 E CB -0.711 28.959 29.700 -0.050 0.000 0.750 129 E HN 0.483 nan 8.360 nan 0.000 0.458 130 G N 0.668 109.470 108.800 0.004 0.000 2.418 130 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 130 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 130 G C 1.671 176.553 174.900 -0.029 0.000 1.158 130 G CA 0.979 46.080 45.100 0.003 0.000 0.771 130 G HN 0.325 nan 8.290 nan 0.000 0.545 131 I N 0.648 121.203 120.570 -0.025 0.000 2.179 131 I HA -0.134 4.035 4.170 -0.001 0.000 0.242 131 I C 2.433 178.514 176.117 -0.060 0.000 1.088 131 I CA 1.574 62.851 61.300 -0.038 0.000 1.357 131 I CB -0.228 37.768 38.000 -0.006 0.000 1.051 131 I HN 0.146 nan 8.210 nan 0.000 0.409 132 D N 0.980 121.349 120.400 -0.052 0.000 2.097 132 D HA -0.170 4.470 4.640 -0.001 0.000 0.195 132 D C 2.269 178.519 176.300 -0.083 0.000 0.989 132 D CA 1.325 55.287 54.000 -0.062 0.000 0.827 132 D CB -0.022 40.745 40.800 -0.054 0.000 0.966 132 D HN 0.203 nan 8.370 nan 0.000 0.456 133 L N -0.052 121.128 121.223 -0.070 0.000 2.083 133 L HA -0.109 4.231 4.340 -0.001 0.000 0.209 133 L C 2.575 179.378 176.870 -0.112 0.000 1.083 133 L CA 1.072 55.867 54.840 -0.075 0.000 0.752 133 L CB -0.547 41.487 42.059 -0.041 0.000 0.899 133 L HN 0.096 nan 8.230 nan 0.000 0.433 134 A N 0.258 123.005 122.820 -0.121 0.000 1.873 134 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 134 A C 2.228 179.685 177.584 -0.212 0.000 1.186 134 A CA 1.254 53.189 52.037 -0.169 0.000 0.616 134 A CB -0.682 18.198 19.000 -0.201 0.000 0.823 134 A HN 0.343 nan 8.150 nan 0.000 0.442 135 L N -0.855 120.254 121.223 -0.190 0.000 2.131 135 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 135 L C 2.773 179.511 176.870 -0.220 0.000 1.092 135 L CA 1.586 56.320 54.840 -0.175 0.000 0.759 135 L CB -0.497 41.501 42.059 -0.101 0.000 0.903 135 L HN 0.515 nan 8.230 nan 0.000 0.435 136 R N 0.700 121.043 120.500 -0.261 0.000 2.081 136 R HA -0.181 4.158 4.340 -0.001 0.000 0.235 136 R C 2.026 177.877 176.300 -0.749 0.000 1.131 136 R CA 1.610 57.441 56.100 -0.449 0.000 0.960 136 R CB -0.074 30.023 30.300 -0.337 0.000 0.856 136 R HN 0.398 nan 8.270 nan 0.000 0.436 137 E N 0.514 120.453 120.200 -0.435 0.000 2.072 137 E HA -0.162 4.188 4.350 -0.001 0.000 0.191 137 E C 2.125 178.607 176.600 -0.197 0.000 0.985 137 E CA 1.239 57.470 56.400 -0.281 0.000 0.801 137 E CB -0.052 29.585 29.700 -0.106 0.000 0.750 137 E HN 0.375 nan 8.360 nan 0.000 0.452 138 L N 0.496 121.604 121.223 -0.193 0.000 2.083 138 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 138 L C 2.725 179.548 176.870 -0.077 0.000 1.083 138 L CA 1.127 55.899 54.840 -0.113 0.000 0.752 138 L CB -0.415 41.569 42.059 -0.125 0.000 0.899 138 L HN 0.091 nan 8.230 nan 0.000 0.433 139 R N -0.505 119.901 120.500 -0.155 0.000 2.081 139 R HA -0.212 4.128 4.340 -0.001 0.000 0.235 139 R C 2.395 178.720 176.300 0.042 0.000 1.131 139 R CA 1.676 57.722 56.100 -0.090 0.000 0.960 139 R CB -0.251 29.948 30.300 -0.169 0.000 0.856 139 R HN 0.195 nan 8.270 nan 0.000 0.436 140 Y N -0.214 120.084 120.300 -0.005 0.000 2.274 140 Y HA 0.021 4.571 4.550 -0.001 0.000 0.290 140 Y C 2.132 178.031 175.900 -0.001 0.000 1.145 140 Y CA 0.576 58.673 58.100 -0.004 0.000 1.203 140 Y CB -0.679 37.776 38.460 -0.008 0.000 0.984 140 Y HN 0.212 nan 8.280 nan 0.000 0.533 141 A N -0.624 122.278 122.820 0.137 0.000 2.238 141 A HA 0.422 4.741 4.320 -0.001 0.000 0.208 141 A C 2.013 179.635 177.584 0.063 0.000 1.177 141 A CA 0.783 52.869 52.037 0.081 0.000 0.804 141 A CB -1.025 18.004 19.000 0.048 0.000 0.823 141 A HN 0.582 nan 8.150 nan 0.000 0.482 142 G N -0.900 107.941 108.800 0.067 0.000 2.136 142 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.242 142 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.242 142 G C -0.019 174.910 174.900 0.047 0.000 0.989 142 G CA 0.306 45.439 45.100 0.055 0.000 0.682 142 G HN 0.498 nan 8.290 nan 0.000 0.522 143 I N 0.116 120.712 120.570 0.042 0.000 2.362 143 I HA 0.397 4.567 4.170 -0.001 0.000 0.289 143 I C 0.832 176.979 176.117 0.050 0.000 0.994 143 I CA -0.460 60.872 61.300 0.054 0.000 1.158 143 I CB 1.734 39.772 38.000 0.064 0.000 1.315 143 I HN 0.102 nan 8.210 nan 0.000 0.451 144 Q N 3.486 123.323 119.800 0.062 0.000 2.093 144 Q HA 0.047 4.386 4.340 -0.001 0.000 0.217 144 Q C -0.186 175.862 176.000 0.081 0.000 0.785 144 Q CA -0.032 55.807 55.803 0.060 0.000 1.038 144 Q CB 0.873 29.635 28.738 0.040 0.000 1.190 144 Q HN 0.739 nan 8.270 nan 0.000 0.468 145 D N -0.449 120.010 120.400 0.099 0.000 2.462 145 D HA 0.010 4.650 4.640 -0.001 0.000 0.221 145 D C -0.218 176.146 176.300 0.108 0.000 1.173 145 D CA -0.405 53.647 54.000 0.086 0.000 0.831 145 D CB -0.203 40.628 40.800 0.052 0.000 1.001 145 D HN -0.024 nan 8.370 nan 0.000 0.499 146 F N 2.112 122.077 119.950 0.025 0.000 2.424 146 F HA 0.349 4.876 4.527 -0.001 0.000 0.356 146 F C 0.211 176.048 175.800 0.061 0.000 1.110 146 F CA -0.740 57.277 58.000 0.028 0.000 1.161 146 F CB 0.955 39.960 39.000 0.007 0.000 1.115 146 F HN -0.283 nan 8.300 nan 0.000 0.507 147 K N 5.470 125.926 120.400 0.095 0.000 2.270 147 K HA 0.709 5.029 4.320 -0.001 0.000 0.255 147 K C -1.897 174.911 176.600 0.347 0.000 0.936 147 K CA -0.705 55.735 56.287 0.256 0.000 0.809 147 K CB 1.608 34.294 32.500 0.309 0.000 1.131 147 K HN 0.495 nan 8.250 nan 0.000 0.427 148 V N 3.825 123.939 119.914 0.334 0.000 2.604 148 V HA 0.408 4.527 4.120 -0.001 0.000 0.305 148 V C -0.812 175.408 176.094 0.210 0.000 1.043 148 V CA -0.970 61.523 62.300 0.323 0.000 0.888 148 V CB 1.853 33.836 31.823 0.267 0.000 0.995 148 V HN 0.525 nan 8.190 nan 0.000 0.429 149 V N 5.018 125.067 119.914 0.224 0.000 2.378 149 V HA 0.510 4.630 4.120 -0.001 0.000 0.288 149 V C -0.299 175.859 176.094 0.106 0.000 1.016 149 V CA -0.557 61.803 62.300 0.100 0.000 0.840 149 V CB 1.875 33.724 31.823 0.043 0.000 0.994 149 V HN 0.648 nan 8.190 nan 0.000 0.431 150 V N 8.131 128.082 119.914 0.063 0.000 2.581 150 V HA 0.901 5.021 4.120 -0.001 0.000 0.303 150 V C -0.968 175.141 176.094 0.026 0.000 1.041 150 V CA -0.341 61.986 62.300 0.046 0.000 0.907 150 V CB 1.672 33.511 31.823 0.026 0.000 0.994 150 V HN 0.863 nan 8.190 nan 0.000 0.442 151 L N 3.465 124.694 121.223 0.010 0.000 2.710 151 L HA 0.748 5.087 4.340 -0.001 0.000 0.260 151 L C -0.777 176.010 176.870 -0.138 0.000 0.993 151 L CA -0.472 54.360 54.840 -0.013 0.000 0.877 151 L CB 1.691 43.838 42.059 0.146 0.000 1.461 151 L HN 0.386 nan 8.230 nan 0.000 0.413 152 S N 0.450 115.943 115.700 -0.346 0.000 2.438 152 S HA 0.350 4.819 4.470 -0.001 0.000 0.316 152 S C 0.450 174.553 174.600 -0.829 0.000 1.084 152 S CA -0.318 57.352 58.200 -0.883 0.000 1.107 152 S CB 0.566 62.857 63.200 -1.514 0.000 0.981 152 S HN 0.839 nan 8.310 nan 0.000 0.466 153 Y N 2.224 122.245 120.300 -0.465 0.000 2.181 153 Y HA -0.272 4.277 4.550 -0.001 0.000 0.284 153 Y C 1.645 177.567 175.900 0.036 0.000 1.179 153 Y CA 1.761 59.774 58.100 -0.144 0.000 1.179 153 Y CB -0.988 37.461 38.460 -0.019 0.000 0.973 153 Y HN 0.832 nan 8.280 nan 0.000 0.519 154 W N 1.079 122.080 121.300 -0.498 0.000 2.465 154 W HA 0.035 4.694 4.660 -0.001 0.000 0.268 154 W C 1.094 177.449 176.519 -0.274 0.000 1.242 154 W CA 0.673 57.767 57.345 -0.418 0.000 1.248 154 W CB -0.889 27.843 29.460 -1.213 0.000 1.118 154 W HN -0.037 nan 8.180 nan 0.000 0.587 155 D N 0.726 120.961 120.400 -0.274 0.000 2.351 155 D HA -0.141 4.499 4.640 -0.001 0.000 0.216 155 D C 1.128 177.447 176.300 0.032 0.000 0.968 155 D CA 0.994 54.956 54.000 -0.064 0.000 0.899 155 D CB -0.530 40.160 40.800 -0.185 0.000 0.907 155 D HN 0.243 nan 8.370 nan 0.000 0.514 156 F N 0.238 120.226 119.950 0.062 0.000 2.811 156 F HA 0.022 4.548 4.527 -0.001 0.000 0.301 156 F C 1.082 176.997 175.800 0.192 0.000 1.151 156 F CA 0.101 58.171 58.000 0.117 0.000 1.412 156 F CB 0.301 39.365 39.000 0.106 0.000 1.113 156 F HN -0.293 nan 8.300 nan 0.000 0.579 157 V N 1.252 121.420 119.914 0.423 0.000 2.221 157 V HA 0.107 4.226 4.120 -0.001 0.000 0.258 157 V C 0.646 176.933 176.094 0.320 0.000 1.179 157 V CA 0.014 62.569 62.300 0.426 0.000 1.022 157 V CB 0.199 32.433 31.823 0.685 0.000 1.228 157 V HN 0.261 nan 8.190 nan 0.000 0.487 158 K N 1.011 121.524 120.400 0.190 0.000 2.367 158 K HA 0.132 4.452 4.320 -0.001 0.000 0.198 158 K C 0.615 177.255 176.600 0.067 0.000 1.132 158 K CA -0.251 56.105 56.287 0.115 0.000 0.941 158 K CB 0.304 32.843 32.500 0.066 0.000 1.052 158 K HN 0.532 nan 8.250 nan 0.000 0.507 159 D N 2.836 123.280 120.400 0.072 0.000 2.661 159 D HA -0.051 4.588 4.640 -0.001 0.000 0.244 159 D C -1.856 174.461 176.300 0.029 0.000 1.196 159 D CA -0.937 53.093 54.000 0.050 0.000 0.881 159 D CB 0.948 41.784 40.800 0.060 0.000 1.141 159 D HN -0.093 nan 8.370 nan 0.000 0.530 160 P HA -0.214 nan 4.420 nan 0.000 0.216 160 P C 0.942 178.251 177.300 0.014 0.000 1.150 160 P CA 1.792 64.897 63.100 0.009 0.000 0.843 160 P CB 0.106 31.816 31.700 0.016 0.000 0.787 161 A N -0.864 121.970 122.820 0.022 0.000 1.933 161 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 161 A C 2.306 179.906 177.584 0.027 0.000 1.175 161 A CA 1.799 53.851 52.037 0.024 0.000 0.628 161 A CB -1.643 17.372 19.000 0.024 0.000 0.814 161 A HN 0.039 nan 8.150 nan 0.000 0.444 162 V N 0.571 120.504 119.914 0.033 0.000 2.307 162 V HA -0.220 3.900 4.120 -0.001 0.000 0.245 162 V C 2.439 178.557 176.094 0.040 0.000 1.045 162 V CA 1.640 63.965 62.300 0.042 0.000 1.024 162 V CB -0.661 31.203 31.823 0.068 0.000 0.651 162 V HN 0.501 nan 8.190 nan 0.000 0.449 163 I N 0.189 120.763 120.570 0.006 0.000 2.208 163 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 163 I C 2.569 178.723 176.117 0.061 0.000 1.097 163 I CA 1.910 63.181 61.300 -0.049 0.000 1.363 163 I CB -1.282 36.583 38.000 -0.225 0.000 1.051 163 I HN 0.498 nan 8.210 nan 0.000 0.413 164 Q N 0.686 120.513 119.800 0.045 0.000 2.061 164 Q HA -0.277 4.063 4.340 -0.001 0.000 0.204 164 Q C 2.301 178.340 176.000 0.064 0.000 0.984 164 Q CA 1.930 57.772 55.803 0.065 0.000 0.846 164 Q CB -0.101 28.663 28.738 0.042 0.000 0.902 164 Q HN 0.539 nan 8.270 nan 0.000 0.421 165 Q N -0.268 119.557 119.800 0.041 0.000 2.224 165 Q HA -0.109 4.230 4.340 -0.001 0.000 0.203 165 Q C 2.001 177.998 176.000 -0.005 0.000 0.970 165 Q CA 0.916 56.730 55.803 0.017 0.000 0.865 165 Q CB 0.124 28.869 28.738 0.010 0.000 0.922 165 Q HN 0.462 nan 8.270 nan 0.000 0.445 166 L N -1.096 120.135 121.223 0.014 0.000 2.162 166 L HA -0.030 4.309 4.340 -0.001 0.000 0.205 166 L C 0.195 176.901 176.870 -0.275 0.000 1.086 166 L CA 0.484 55.262 54.840 -0.103 0.000 0.778 166 L CB 0.266 42.322 42.059 -0.006 0.000 0.928 166 L HN 0.172 nan 8.230 nan 0.000 0.446 167 Y N -0.217 120.088 120.300 0.009 0.000 2.747 167 Y HA 0.263 4.813 4.550 -0.001 0.000 0.362 167 Y C -1.619 174.309 175.900 0.046 0.000 1.026 167 Y CA -2.600 55.536 58.100 0.060 0.000 1.135 167 Y CB 0.019 38.568 38.460 0.147 0.000 1.175 167 Y HN -0.046 nan 8.280 nan 0.000 0.643 168 P HA -0.137 nan 4.420 nan 0.000 0.231 168 P C -0.002 177.346 177.300 0.080 0.000 1.158 168 P CA 1.250 64.394 63.100 0.072 0.000 0.763 168 P CB 0.450 32.168 31.700 0.029 0.000 0.805 169 E N -0.365 119.900 120.200 0.109 0.000 2.501 169 E HA 0.433 4.783 4.350 -0.001 0.000 0.200 169 E C 0.762 177.427 176.600 0.109 0.000 1.016 169 E CA 0.073 56.527 56.400 0.090 0.000 0.921 169 E CB -0.095 29.650 29.700 0.075 0.000 1.034 169 E HN 0.194 nan 8.360 nan 0.000 0.468 170 G N 1.130 110.020 108.800 0.150 0.000 2.911 170 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.686 170 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.686 170 G C -1.095 173.917 174.900 0.186 0.000 1.136 170 G CA -1.057 44.123 45.100 0.133 0.000 0.764 170 G HN 0.101 nan 8.290 nan 0.000 0.626 171 F N 3.018 122.914 119.950 -0.089 0.000 2.404 171 F HA 0.676 5.203 4.527 -0.001 0.000 0.345 171 F C 1.291 176.931 175.800 -0.267 0.000 1.110 171 F CA -1.538 56.267 58.000 -0.325 0.000 1.130 171 F CB 1.119 39.844 39.000 -0.458 0.000 1.129 171 F HN 0.355 nan 8.300 nan 0.000 0.500 172 L N 4.674 125.406 121.223 -0.820 0.000 2.554 172 L HA 0.395 4.734 4.340 -0.001 0.000 0.225 172 L C 0.825 177.126 176.870 -0.950 0.000 1.104 172 L CA 0.437 54.880 54.840 -0.662 0.000 0.866 172 L CB -0.681 41.164 42.059 -0.357 0.000 1.047 172 L HN 0.909 nan 8.230 nan 0.000 0.468 173 G N -1.489 106.115 108.800 -1.992 0.000 2.539 173 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.686 173 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.686 173 G C -0.366 174.004 174.900 -0.883 0.000 1.258 173 G CA -0.803 43.443 45.100 -1.423 0.000 0.846 173 G HN -0.157 nan 8.290 nan 0.000 0.647 174 F N 1.124 120.909 119.950 -0.275 0.000 2.502 174 F HA 0.049 4.576 4.527 -0.001 0.000 0.298 174 F C 2.649 178.264 175.800 -0.310 0.000 1.111 174 F CA 1.396 59.268 58.000 -0.213 0.000 1.445 174 F CB -0.130 38.730 39.000 -0.233 0.000 1.081 174 F HN 0.640 nan 8.300 nan 0.000 0.558 175 D N 1.345 121.667 120.400 -0.131 0.000 2.158 175 D HA -0.261 4.378 4.640 -0.001 0.000 0.197 175 D C 1.565 177.792 176.300 -0.121 0.000 0.995 175 D CA 1.839 55.734 54.000 -0.175 0.000 0.846 175 D CB -1.167 39.551 40.800 -0.138 0.000 0.941 175 D HN 0.511 nan 8.370 nan 0.000 0.456 176 I N -2.995 117.527 120.570 -0.080 0.000 3.875 176 I HA 0.207 4.377 4.170 -0.001 0.000 0.329 176 I C 0.089 176.235 176.117 0.048 0.000 1.295 176 I CA -0.244 61.060 61.300 0.006 0.000 1.129 176 I CB -0.089 37.914 38.000 0.005 0.000 1.008 176 I HN -0.324 nan 8.210 nan 0.000 0.413 177 E N 2.835 123.047 120.200 0.020 0.000 2.110 177 E HA 0.093 4.442 4.350 -0.001 0.000 0.300 177 E C -0.905 175.727 176.600 0.052 0.000 1.278 177 E CA 0.099 56.548 56.400 0.083 0.000 1.365 177 E CB -0.397 29.380 29.700 0.127 0.000 1.283 177 E HN 0.458 nan 8.360 nan 0.000 0.490 178 H N -0.473 118.596 119.070 -0.003 0.000 2.887 178 H HA 0.378 4.933 4.556 -0.001 0.000 0.300 178 H C 0.892 176.247 175.328 0.045 0.000 1.038 178 H CA 0.297 56.325 56.048 -0.034 0.000 1.352 178 H CB 0.586 30.281 29.762 -0.112 0.000 1.473 178 H HN 0.422 nan 8.280 nan 0.000 0.503 179 G N 3.111 111.794 108.800 -0.196 0.000 2.143 179 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.248 179 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.248 179 G C 0.657 175.655 174.900 0.164 0.000 0.991 179 G CA 0.422 45.504 45.100 -0.029 0.000 0.689 179 G HN 1.023 nan 8.290 nan 0.000 0.522 180 G N -1.195 107.701 108.800 0.160 0.000 2.630 180 G HA2 0.544 4.503 3.960 -0.001 0.000 0.223 180 G HA3 0.544 4.503 3.960 -0.001 0.000 0.223 180 G C 1.335 176.356 174.900 0.201 0.000 1.434 180 G CA 0.528 45.729 45.100 0.168 0.000 1.057 180 G HN 0.668 nan 8.290 nan 0.000 0.570 181 V N -0.432 119.601 119.914 0.198 0.000 2.255 181 V HA -0.167 3.952 4.120 -0.001 0.000 0.247 181 V C 2.333 178.544 176.094 0.195 0.000 1.051 181 V CA 2.201 64.577 62.300 0.127 0.000 1.018 181 V CB -0.855 30.970 31.823 0.002 0.000 0.641 181 V HN 0.510 nan 8.190 nan 0.000 0.445 182 F N 1.005 121.091 119.950 0.226 0.000 2.025 182 F HA -0.235 4.292 4.527 -0.001 0.000 0.297 182 F C 2.564 178.503 175.800 0.232 0.000 1.132 182 F CA 2.430 60.597 58.000 0.279 0.000 1.191 182 F CB -0.306 38.949 39.000 0.424 0.000 0.963 182 F HN 0.196 nan 8.300 nan 0.000 0.481 183 E N -0.987 119.529 120.200 0.528 0.000 2.047 183 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 183 E C 2.092 178.818 176.600 0.210 0.000 0.987 183 E CA 1.774 58.404 56.400 0.383 0.000 0.799 183 E CB -0.460 29.446 29.700 0.344 0.000 0.752 183 E HN 0.394 nan 8.360 nan 0.000 0.449 184 T N 0.880 115.554 114.554 0.199 0.000 2.720 184 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 184 T C 2.156 176.911 174.700 0.091 0.000 1.037 184 T CA 1.407 63.605 62.100 0.164 0.000 1.144 184 T CB -0.201 68.804 68.868 0.228 0.000 0.864 184 T HN 0.037 nan 8.240 nan 0.000 0.444 185 S N 1.159 116.888 115.700 0.049 0.000 2.368 185 S HA 0.049 4.519 4.470 -0.001 0.000 0.225 185 S C 2.025 176.608 174.600 -0.028 0.000 1.030 185 S CA 0.786 58.975 58.200 -0.019 0.000 0.999 185 S CB -0.444 62.706 63.200 -0.084 0.000 0.844 185 S HN 0.345 nan 8.310 nan 0.000 0.459 186 L N 0.817 122.027 121.223 -0.021 0.000 2.017 186 L HA -0.108 4.231 4.340 -0.001 0.000 0.208 186 L C 2.576 179.459 176.870 0.023 0.000 1.073 186 L CA 0.954 55.785 54.840 -0.015 0.000 0.745 186 L CB -0.416 41.661 42.059 0.029 0.000 0.894 186 L HN 0.329 nan 8.230 nan 0.000 0.432 187 M N -0.639 119.001 119.600 0.067 0.000 2.159 187 M HA -0.195 4.284 4.480 -0.001 0.000 0.263 187 M C 2.331 178.668 176.300 0.063 0.000 1.063 187 M CA 1.680 57.039 55.300 0.098 0.000 1.110 187 M CB -0.897 31.754 32.600 0.086 0.000 1.374 187 M HN 0.269 nan 8.290 nan 0.000 0.411 188 L N -0.546 120.699 121.223 0.036 0.000 2.131 188 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 188 L C 2.512 179.373 176.870 -0.016 0.000 1.092 188 L CA 1.066 55.916 54.840 0.017 0.000 0.759 188 L CB -0.716 41.349 42.059 0.011 0.000 0.903 188 L HN 0.257 nan 8.230 nan 0.000 0.435 189 A N -0.923 121.876 122.820 -0.035 0.000 2.081 189 A HA 0.098 4.417 4.320 -0.001 0.000 0.214 189 A C 2.073 179.587 177.584 -0.116 0.000 1.158 189 A CA 0.639 52.637 52.037 -0.066 0.000 0.724 189 A CB -0.011 18.949 19.000 -0.066 0.000 0.826 189 A HN 0.341 nan 8.150 nan 0.000 0.463 190 L N -3.220 117.918 121.223 -0.141 0.000 2.433 190 L HA 0.200 4.539 4.340 -0.001 0.000 0.200 190 L C 0.098 176.606 176.870 -0.603 0.000 1.059 190 L CA 0.510 55.133 54.840 -0.361 0.000 0.835 190 L CB 0.273 42.142 42.059 -0.316 0.000 1.076 190 L HN 0.368 nan 8.230 nan 0.000 0.481 191 Y N 0.001 120.287 120.300 -0.024 0.000 2.470 191 Y HA 0.260 4.810 4.550 -0.001 0.000 0.352 191 Y C -1.725 174.164 175.900 -0.019 0.000 0.967 191 Y CA -2.113 55.973 58.100 -0.024 0.000 1.121 191 Y CB 0.031 38.471 38.460 -0.033 0.000 1.149 191 Y HN -0.052 nan 8.280 nan 0.000 0.641 192 P HA -0.206 nan 4.420 nan 0.000 0.217 192 P C 0.607 177.941 177.300 0.056 0.000 1.148 192 P CA 1.653 64.781 63.100 0.046 0.000 0.828 192 P CB 0.577 32.285 31.700 0.013 0.000 0.783 193 D N -0.344 120.096 120.400 0.065 0.000 2.350 193 D HA -0.012 4.628 4.640 -0.001 0.000 0.216 193 D C 1.616 177.943 176.300 0.046 0.000 0.968 193 D CA 0.694 54.725 54.000 0.051 0.000 0.894 193 D CB -0.059 40.771 40.800 0.051 0.000 0.909 193 D HN 0.324 nan 8.370 nan 0.000 0.520 194 L N 0.469 121.728 121.223 0.059 0.000 2.700 194 L HA 0.167 4.506 4.340 -0.001 0.000 0.234 194 L C -0.108 176.766 176.870 0.007 0.000 1.156 194 L CA -0.086 54.764 54.840 0.017 0.000 0.946 194 L CB 0.735 42.787 42.059 -0.012 0.000 1.216 194 L HN -0.271 nan 8.230 nan 0.000 0.493 195 V N -1.022 118.913 119.914 0.035 0.000 2.789 195 V HA 0.395 4.514 4.120 -0.001 0.000 0.311 195 V C -1.326 174.810 176.094 0.070 0.000 1.073 195 V CA -0.622 61.708 62.300 0.050 0.000 0.921 195 V CB 2.716 34.585 31.823 0.076 0.000 1.009 195 V HN -0.047 nan 8.190 nan 0.000 0.426 196 D N 2.391 122.856 120.400 0.107 0.000 2.330 196 D HA 0.372 5.011 4.640 -0.001 0.000 0.249 196 D C 0.744 177.123 176.300 0.131 0.000 1.306 196 D CA -0.363 53.696 54.000 0.098 0.000 0.956 196 D CB 1.101 41.950 40.800 0.081 0.000 1.261 196 D HN 0.374 nan 8.370 nan 0.000 0.544 197 L N 1.523 122.802 121.223 0.093 0.000 2.261 197 L HA -0.120 4.219 4.340 -0.001 0.000 0.216 197 L C 1.218 178.099 176.870 0.018 0.000 1.114 197 L CA 0.900 55.765 54.840 0.041 0.000 0.777 197 L CB -0.065 41.999 42.059 0.009 0.000 0.910 197 L HN 0.425 nan 8.230 nan 0.000 0.440 198 D N 0.191 120.613 120.400 0.038 0.000 2.263 198 D HA -0.146 4.493 4.640 -0.001 0.000 0.208 198 D C 2.077 178.406 176.300 0.049 0.000 0.971 198 D CA 1.006 55.025 54.000 0.032 0.000 0.867 198 D CB -0.032 40.789 40.800 0.034 0.000 0.929 198 D HN 0.412 nan 8.370 nan 0.000 0.492 199 R N 0.282 120.834 120.500 0.087 0.000 2.276 199 R HA 0.102 4.442 4.340 -0.001 0.000 0.196 199 R C 0.524 176.898 176.300 0.123 0.000 0.961 199 R CA -0.113 56.068 56.100 0.136 0.000 1.024 199 R CB 0.456 30.871 30.300 0.192 0.000 0.940 199 R HN -0.043 nan 8.270 nan 0.000 0.480 200 V N 2.332 122.246 119.914 0.001 0.000 2.557 200 V HA -0.048 4.071 4.120 -0.001 0.000 0.301 200 V C 0.405 176.439 176.094 -0.100 0.000 1.026 200 V CA 0.385 62.579 62.300 -0.177 0.000 1.137 200 V CB 1.141 32.763 31.823 -0.335 0.000 0.917 200 V HN -0.055 nan 8.190 nan 0.000 0.484 201 V N 4.577 124.425 119.914 -0.111 0.000 2.334 201 V HA 0.146 4.266 4.120 -0.001 0.000 0.267 201 V C 0.430 176.433 176.094 -0.152 0.000 1.040 201 V CA -0.395 61.867 62.300 -0.065 0.000 0.866 201 V CB 1.195 33.003 31.823 -0.025 0.000 1.019 201 V HN 0.943 nan 8.190 nan 0.000 0.468 202 D N 4.356 124.684 120.400 -0.121 0.000 2.600 202 D HA 0.132 4.771 4.640 -0.001 0.000 0.226 202 D C 0.389 176.625 176.300 -0.106 0.000 1.119 202 D CA -0.137 53.767 54.000 -0.159 0.000 1.051 202 D CB -0.210 40.534 40.800 -0.095 0.000 1.106 202 D HN 0.804 nan 8.370 nan 0.000 0.491 203 H N -0.209 118.837 119.070 -0.039 0.000 2.508 203 H HA 0.696 5.252 4.556 -0.001 0.000 0.344 203 H C -2.506 172.802 175.328 -0.033 0.000 1.192 203 H CA -2.492 53.536 56.048 -0.034 0.000 1.290 203 H CB -0.454 29.287 29.762 -0.035 0.000 1.571 203 H HN -0.008 nan 8.280 nan 0.000 0.555 204 P HA 0.162 nan 4.420 nan 0.000 0.272 204 P C -2.545 174.868 177.300 0.190 0.000 1.223 204 P CA -1.112 62.058 63.100 0.116 0.000 0.784 204 P CB -0.095 31.630 31.700 0.042 0.000 0.923 205 P HA 0.064 nan 4.420 nan 0.000 0.265 205 P C -0.560 176.735 177.300 -0.008 0.000 1.193 205 P CA 0.342 63.476 63.100 0.057 0.000 0.765 205 P CB 0.207 31.906 31.700 -0.002 0.000 0.823 206 A N 3.259 126.068 122.820 -0.019 0.000 2.462 206 A HA 0.511 4.830 4.320 -0.001 0.000 0.243 206 A C 0.482 177.892 177.584 -0.291 0.000 1.076 206 A CA 0.387 52.293 52.037 -0.217 0.000 0.773 206 A CB -0.330 18.573 19.000 -0.162 0.000 1.010 206 A HN 0.599 nan 8.150 nan 0.000 0.493 207 T N -0.668 113.554 114.554 -0.553 0.000 2.909 207 T HA 0.778 5.127 4.350 -0.001 0.000 0.299 207 T C -0.769 173.523 174.700 -0.680 0.000 1.073 207 T CA -0.537 61.330 62.100 -0.388 0.000 0.999 207 T CB 0.931 69.675 68.868 -0.207 0.000 1.098 207 T HN 0.428 nan 8.240 nan 0.000 0.477 208 F N 0.847 120.724 119.950 -0.123 0.000 2.629 208 F HA 0.746 5.272 4.527 -0.001 0.000 0.316 208 F C -2.092 173.582 175.800 -0.211 0.000 1.081 208 F CA -2.064 55.831 58.000 -0.175 0.000 0.954 208 F CB 0.880 39.765 39.000 -0.192 0.000 1.337 208 F HN 0.529 nan 8.300 nan 0.000 0.474 209 P HA 0.225 nan 4.420 nan 0.000 0.274 209 P C -2.491 174.664 177.300 -0.242 0.000 1.256 209 P CA -1.367 61.584 63.100 -0.248 0.000 0.795 209 P CB 0.406 31.783 31.700 -0.539 0.000 1.038 210 P HA 0.060 nan 4.420 nan 0.000 0.261 210 P C -0.912 176.465 177.300 0.129 0.000 1.650 210 P CA 0.352 63.471 63.100 0.032 0.000 0.846 210 P CB -0.972 30.779 31.700 0.085 0.000 1.758 211 Y N -3.286 117.023 120.300 0.015 0.000 2.689 211 Y HA 0.687 5.236 4.550 -0.001 0.000 0.333 211 Y C -1.424 174.457 175.900 -0.031 0.000 1.208 211 Y CA -1.520 56.582 58.100 0.004 0.000 1.055 211 Y CB 0.443 38.910 38.460 0.012 0.000 1.304 211 Y HN -0.298 nan 8.280 nan 0.000 0.455 212 D N 0.653 121.158 120.400 0.175 0.000 2.340 212 D HA 0.660 5.299 4.640 -0.001 0.000 0.240 212 D C -1.407 174.883 176.300 -0.015 0.000 1.001 212 D CA -0.366 53.610 54.000 -0.040 0.000 0.888 212 D CB 2.946 43.704 40.800 -0.070 0.000 1.310 212 D HN 0.493 nan 8.370 nan 0.000 0.474 213 V N 2.709 122.454 119.914 -0.281 0.000 2.588 213 V HA 0.504 4.624 4.120 -0.001 0.000 0.304 213 V C -0.895 174.886 176.094 -0.522 0.000 1.042 213 V CA -0.640 61.539 62.300 -0.202 0.000 0.877 213 V CB 1.501 33.306 31.823 -0.029 0.000 0.996 213 V HN 0.370 nan 8.190 nan 0.000 0.425 214 F N 3.045 123.028 119.950 0.055 0.000 2.565 214 F HA 0.691 5.218 4.527 -0.001 0.000 0.313 214 F C -1.817 173.999 175.800 0.028 0.000 1.091 214 F CA -2.121 55.902 58.000 0.038 0.000 0.915 214 F CB 1.151 40.178 39.000 0.045 0.000 1.208 214 F HN 0.349 nan 8.300 nan 0.000 0.453 215 P HA 0.128 nan 4.420 nan 0.000 0.267 215 P C -0.648 176.688 177.300 0.060 0.000 1.200 215 P CA -0.381 62.824 63.100 0.175 0.000 0.772 215 P CB 0.643 32.398 31.700 0.091 0.000 0.855 216 V N 2.026 121.972 119.914 0.054 0.000 2.694 216 V HA -0.050 4.069 4.120 -0.001 0.000 0.306 216 V C 0.039 176.026 176.094 -0.179 0.000 1.054 216 V CA 0.264 62.497 62.300 -0.112 0.000 1.161 216 V CB 0.369 32.173 31.823 -0.032 0.000 0.916 216 V HN 0.609 nan 8.190 nan 0.000 0.490 217 D N 7.321 127.604 120.400 -0.196 0.000 2.373 217 D HA 0.456 5.095 4.640 -0.001 0.000 0.227 217 D C -1.695 174.452 176.300 -0.255 0.000 1.091 217 D CA -2.182 51.709 54.000 -0.183 0.000 0.840 217 D CB 1.988 42.731 40.800 -0.096 0.000 1.060 217 D HN 0.315 nan 8.370 nan 0.000 0.502 218 P HA -0.134 nan 4.420 nan 0.000 0.217 218 P C 0.905 178.149 177.300 -0.095 0.000 1.148 218 P CA 1.157 64.041 63.100 -0.359 0.000 0.828 218 P CB 0.211 31.745 31.700 -0.277 0.000 0.783 219 A N -0.231 122.541 122.820 -0.080 0.000 2.121 219 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 219 A C 1.944 179.511 177.584 -0.028 0.000 1.154 219 A CA 1.015 53.027 52.037 -0.041 0.000 0.679 219 A CB -0.780 18.195 19.000 -0.042 0.000 0.795 219 A HN 0.174 nan 8.150 nan 0.000 0.458 220 R N -0.537 119.958 120.500 -0.009 0.000 2.317 220 R HA 0.088 4.427 4.340 -0.001 0.000 0.208 220 R C -0.450 175.911 176.300 0.101 0.000 0.914 220 R CA 0.380 56.496 56.100 0.027 0.000 1.060 220 R CB 0.048 30.395 30.300 0.079 0.000 1.015 220 R HN 0.286 nan 8.270 nan 0.000 0.498 221 T N 2.230 116.862 114.554 0.130 0.000 2.829 221 T HA 0.315 4.664 4.350 -0.001 0.000 0.280 221 T C -2.556 172.207 174.700 0.106 0.000 0.999 221 T CA -1.699 60.529 62.100 0.212 0.000 0.983 221 T CB 2.327 71.449 68.868 0.424 0.000 0.968 221 T HN -0.184 nan 8.240 nan 0.000 0.446 222 P HA 0.125 nan 4.420 nan 0.000 0.264 222 P C 0.675 177.990 177.300 0.025 0.000 1.183 222 P CA -0.042 62.954 63.100 -0.173 0.000 0.763 222 P CB 0.382 31.739 31.700 -0.572 0.000 0.807 223 A N 6.457 129.288 122.820 0.020 0.000 1.915 223 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 223 A C -0.338 177.376 177.584 0.216 0.000 1.198 223 A CA 2.056 54.166 52.037 0.121 0.000 0.647 223 A CB -2.490 16.560 19.000 0.083 0.000 0.825 223 A HN 0.529 nan 8.150 nan 0.000 0.456 224 P HA 0.109 nan 4.420 nan 0.000 0.223 224 P C 1.097 178.470 177.300 0.121 0.000 1.151 224 P CA 1.684 64.729 63.100 -0.092 0.000 0.787 224 P CB -0.022 31.499 31.700 -0.298 0.000 0.788 225 G N -2.058 106.830 108.800 0.147 0.000 2.238 225 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 225 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 225 G C 0.443 175.331 174.900 -0.020 0.000 0.996 225 G CA 0.184 45.190 45.100 -0.156 0.000 0.632 225 G HN 0.505 nan 8.290 nan 0.000 0.503 226 T N -0.247 114.375 114.554 0.114 0.000 2.904 226 T HA 0.676 5.026 4.350 -0.001 0.000 0.290 226 T C 1.435 176.298 174.700 0.271 0.000 1.018 226 T CA -0.133 62.086 62.100 0.197 0.000 1.075 226 T CB 1.770 70.771 68.868 0.221 0.000 0.986 226 T HN 0.268 nan 8.240 nan 0.000 0.523 227 L N 0.883 122.257 121.223 0.251 0.000 2.616 227 L HA 0.264 4.604 4.340 -0.001 0.000 0.229 227 L C 0.919 177.948 176.870 0.265 0.000 1.110 227 L CA -0.180 54.800 54.840 0.235 0.000 0.884 227 L CB -0.080 42.095 42.059 0.195 0.000 1.115 227 L HN 0.973 nan 8.230 nan 0.000 0.481 228 S N -2.534 113.309 115.700 0.238 0.000 2.567 228 S HA 0.289 4.759 4.470 -0.001 0.000 0.270 228 S C -0.674 173.853 174.600 -0.121 0.000 1.152 228 S CA -0.718 57.534 58.200 0.087 0.000 0.835 228 S CB 1.781 65.032 63.200 0.085 0.000 1.115 228 S HN -0.068 nan 8.310 nan 0.000 0.459 229 S N 0.306 115.851 115.700 -0.259 0.000 2.565 229 S HA 0.569 5.038 4.470 -0.001 0.000 0.276 229 S C 0.880 175.390 174.600 -0.149 0.000 1.326 229 S CA -0.046 57.975 58.200 -0.298 0.000 1.045 229 S CB 0.555 63.580 63.200 -0.292 0.000 0.918 229 S HN 1.576 nan 8.310 nan 0.000 0.505 230 A N 4.515 127.213 122.820 -0.203 0.000 2.460 230 A HA 0.265 4.584 4.320 -0.001 0.000 0.258 230 A C 1.744 179.239 177.584 -0.147 0.000 1.300 230 A CA -0.155 51.800 52.037 -0.137 0.000 0.913 230 A CB -0.286 18.626 19.000 -0.146 0.000 1.031 230 A HN 0.950 nan 8.150 nan 0.000 0.512 231 K N 0.608 120.916 120.400 -0.152 0.000 2.059 231 K HA -0.202 4.118 4.320 -0.001 0.000 0.212 231 K C 1.718 178.271 176.600 -0.080 0.000 1.050 231 K CA 2.127 58.345 56.287 -0.115 0.000 0.927 231 K CB -0.221 32.220 32.500 -0.100 0.000 0.714 231 K HN 0.560 nan 8.250 nan 0.000 0.447 232 T N -1.549 112.961 114.554 -0.073 0.000 3.148 232 T HA 0.279 4.628 4.350 -0.001 0.000 0.253 232 T C 0.570 175.222 174.700 -0.081 0.000 1.134 232 T CA 0.096 62.153 62.100 -0.071 0.000 1.051 232 T CB -0.036 68.787 68.868 -0.076 0.000 0.959 232 T HN 0.274 nan 8.240 nan 0.000 0.525 233 A N 1.832 124.612 122.820 -0.068 0.000 2.483 233 A HA 0.557 4.876 4.320 -0.001 0.000 0.238 233 A C 0.661 178.217 177.584 -0.046 0.000 1.070 233 A CA -0.110 51.895 52.037 -0.053 0.000 0.770 233 A CB 0.004 18.998 19.000 -0.009 0.000 1.008 233 A HN 1.005 nan 8.150 nan 0.000 0.497 234 S N 0.619 116.289 115.700 -0.051 0.000 2.547 234 S HA 0.467 4.937 4.470 -0.001 0.000 0.270 234 S C 0.425 174.999 174.600 -0.043 0.000 1.150 234 S CA -0.303 57.872 58.200 -0.042 0.000 0.850 234 S CB 1.311 64.481 63.200 -0.050 0.000 1.118 234 S HN 0.897 nan 8.310 nan 0.000 0.461 235 R N 0.589 121.068 120.500 -0.034 0.000 2.105 235 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 235 R C 1.197 177.469 176.300 -0.046 0.000 1.135 235 R CA 2.123 58.200 56.100 -0.038 0.000 0.967 235 R CB -0.407 29.874 30.300 -0.032 0.000 0.861 235 R HN 0.763 nan 8.270 nan 0.000 0.442 236 E N 0.768 120.941 120.200 -0.044 0.000 2.038 236 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 236 E C 1.870 178.436 176.600 -0.057 0.000 1.000 236 E CA 1.680 58.053 56.400 -0.045 0.000 0.803 236 E CB -0.047 29.629 29.700 -0.040 0.000 0.750 236 E HN 0.345 nan 8.360 nan 0.000 0.448 237 K N -0.300 120.056 120.400 -0.072 0.000 2.057 237 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 237 K C 2.218 178.750 176.600 -0.112 0.000 1.049 237 K CA 1.175 57.403 56.287 -0.098 0.000 0.931 237 K CB -0.424 31.998 32.500 -0.130 0.000 0.714 237 K HN 0.241 nan 8.250 nan 0.000 0.440 238 G N 1.735 110.476 108.800 -0.099 0.000 2.446 238 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 238 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 238 G C 1.191 176.039 174.900 -0.088 0.000 1.168 238 G CA 0.802 45.840 45.100 -0.103 0.000 0.771 238 G HN 0.339 nan 8.290 nan 0.000 0.551 239 E N -0.154 120.006 120.200 -0.067 0.000 2.110 239 E HA -0.108 4.242 4.350 -0.001 0.000 0.193 239 E C 2.391 178.965 176.600 -0.043 0.000 0.988 239 E CA 0.798 57.166 56.400 -0.053 0.000 0.804 239 E CB -0.192 29.481 29.700 -0.045 0.000 0.745 239 E HN 0.360 nan 8.360 nan 0.000 0.458 240 L N 1.332 122.528 121.223 -0.044 0.000 2.017 240 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 240 L C 2.089 178.949 176.870 -0.017 0.000 1.073 240 L CA 1.561 56.386 54.840 -0.026 0.000 0.745 240 L CB -0.328 41.715 42.059 -0.027 0.000 0.894 240 L HN 0.091 nan 8.230 nan 0.000 0.432 241 I N -1.001 119.535 120.570 -0.057 0.000 2.163 241 I HA -0.308 3.861 4.170 -0.001 0.000 0.243 241 I C 2.425 178.546 176.117 0.007 0.000 1.085 241 I CA 1.377 62.643 61.300 -0.056 0.000 1.347 241 I CB -0.483 37.352 38.000 -0.276 0.000 1.044 241 I HN 0.360 nan 8.210 nan 0.000 0.408 242 L N 1.197 122.403 121.223 -0.029 0.000 1.989 242 L HA -0.257 4.083 4.340 -0.001 0.000 0.211 242 L C 2.460 179.329 176.870 -0.002 0.000 1.071 242 L CA 2.114 56.942 54.840 -0.020 0.000 0.749 242 L CB -0.749 41.282 42.059 -0.048 0.000 0.890 242 L HN 0.183 nan 8.230 nan 0.000 0.431 243 E N -0.816 119.382 120.200 -0.002 0.000 2.077 243 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 243 E C 2.068 178.687 176.600 0.032 0.000 0.989 243 E CA 1.761 58.164 56.400 0.006 0.000 0.800 243 E CB -0.435 29.267 29.700 0.003 0.000 0.746 243 E HN 0.354 nan 8.360 nan 0.000 0.452 244 V N -0.146 119.804 119.914 0.059 0.000 2.287 244 V HA -0.359 3.761 4.120 -0.001 0.000 0.248 244 V C 2.575 178.748 176.094 0.131 0.000 1.053 244 V CA 1.873 64.236 62.300 0.105 0.000 1.027 244 V CB -0.632 31.274 31.823 0.139 0.000 0.646 244 V HN 0.471 nan 8.190 nan 0.000 0.447 245 C N -0.677 118.704 119.300 0.135 0.000 2.432 245 C HA -0.106 4.354 4.460 -0.001 0.000 0.277 245 C C 2.757 177.717 174.990 -0.051 0.000 1.249 245 C CA 0.907 59.987 59.018 0.104 0.000 1.725 245 C CB -0.851 26.991 27.740 0.170 0.000 2.028 245 C HN 0.443 nan 8.230 nan 0.000 0.477 246 V N 0.616 120.510 119.914 -0.034 0.000 2.287 246 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 246 V C 2.536 178.596 176.094 -0.056 0.000 1.053 246 V CA 2.358 64.619 62.300 -0.065 0.000 1.027 246 V CB -0.873 30.923 31.823 -0.044 0.000 0.646 246 V HN 0.511 nan 8.190 nan 0.000 0.447 247 Q N 0.760 120.554 119.800 -0.010 0.000 2.050 247 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 247 Q C 2.188 178.207 176.000 0.031 0.000 0.980 247 Q CA 2.225 58.035 55.803 0.012 0.000 0.840 247 Q CB -1.007 27.752 28.738 0.035 0.000 0.898 247 Q HN 0.566 nan 8.270 nan 0.000 0.424 248 G N 0.234 109.079 108.800 0.074 0.000 2.418 248 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.217 248 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.217 248 G C 1.446 176.375 174.900 0.049 0.000 1.158 248 G CA 0.938 46.166 45.100 0.213 0.000 0.771 248 G HN 0.416 nan 8.290 nan 0.000 0.545 249 I N 1.368 121.691 120.570 -0.412 0.000 2.315 249 I HA -0.118 4.051 4.170 -0.001 0.000 0.248 249 I C 3.271 179.287 176.117 -0.167 0.000 1.117 249 I CA 0.840 61.800 61.300 -0.566 0.000 1.404 249 I CB -0.183 37.441 38.000 -0.625 0.000 1.071 249 I HN 0.233 nan 8.210 nan 0.000 0.419 250 A N 0.627 123.387 122.820 -0.100 0.000 1.908 250 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 250 A C 1.985 179.572 177.584 0.005 0.000 1.181 250 A CA 2.097 54.112 52.037 -0.036 0.000 0.627 250 A CB -0.580 18.403 19.000 -0.028 0.000 0.818 250 A HN 0.342 nan 8.150 nan 0.000 0.445 251 D N -0.028 120.388 120.400 0.028 0.000 2.144 251 D HA -0.030 4.609 4.640 -0.001 0.000 0.200 251 D C 2.245 178.583 176.300 0.063 0.000 0.978 251 D CA 1.423 55.453 54.000 0.051 0.000 0.833 251 D CB -0.421 40.422 40.800 0.071 0.000 0.961 251 D HN 0.425 nan 8.370 nan 0.000 0.470 252 A N 0.860 123.744 122.820 0.106 0.000 1.902 252 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 252 A C 2.365 179.965 177.584 0.027 0.000 1.181 252 A CA 0.903 53.008 52.037 0.113 0.000 0.623 252 A CB -0.662 18.502 19.000 0.273 0.000 0.818 252 A HN 0.194 nan 8.150 nan 0.000 0.443 253 I N -1.123 119.467 120.570 0.034 0.000 2.252 253 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 253 I C 2.703 178.858 176.117 0.064 0.000 1.102 253 I CA 1.224 62.561 61.300 0.062 0.000 1.385 253 I CB -0.347 37.725 38.000 0.119 0.000 1.064 253 I HN 0.263 nan 8.210 nan 0.000 0.414 254 R N 0.512 121.040 120.500 0.047 0.000 2.120 254 R HA -0.222 4.117 4.340 -0.001 0.000 0.234 254 R C 2.212 178.523 176.300 0.018 0.000 1.123 254 R CA 1.504 57.629 56.100 0.041 0.000 0.975 254 R CB -0.241 30.076 30.300 0.028 0.000 0.866 254 R HN 0.276 nan 8.270 nan 0.000 0.446 255 E N 0.833 121.029 120.200 -0.007 0.000 2.072 255 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 255 E C 1.518 178.066 176.600 -0.087 0.000 0.982 255 E CA 1.325 57.706 56.400 -0.032 0.000 0.803 255 E CB 0.145 29.830 29.700 -0.024 0.000 0.755 255 E HN 0.154 nan 8.360 nan 0.000 0.453 256 E N -0.783 119.306 120.200 -0.184 0.000 2.170 256 E HA -0.016 4.333 4.350 -0.001 0.000 0.191 256 E C -0.055 176.265 176.600 -0.466 0.000 0.981 256 E CA 0.457 56.618 56.400 -0.399 0.000 0.830 256 E CB 0.112 29.423 29.700 -0.649 0.000 0.775 256 E HN 0.247 nan 8.360 nan 0.000 0.470 257 F N 1.865 121.806 119.950 -0.015 0.000 2.530 257 F HA 0.275 4.801 4.527 -0.001 0.000 0.318 257 F C -2.160 173.624 175.800 -0.026 0.000 1.356 257 F CA -3.319 54.663 58.000 -0.029 0.000 1.135 257 F CB 0.621 39.596 39.000 -0.041 0.000 1.315 257 F HN -0.223 nan 8.300 nan 0.000 0.549 258 P HA 0.080 nan 4.420 nan 0.000 0.264 258 P C -1.947 175.388 177.300 0.059 0.000 1.193 258 P CA -0.570 62.568 63.100 0.063 0.000 0.763 258 P CB 0.520 32.239 31.700 0.032 0.000 0.810 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.110 63.100 0.017 0.000 0.800 259 P CB 0.000 31.704 31.700 0.007 0.000 0.726