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 3g68_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTIQDYXLE TPVRXREIIS NADSLFNEVK RTNLKKIIIT GSGTSYHSGV DATA SEQUENCE QVQPYLQNLL DIDVVKXYPF XITEDTFKFD NENTLVVGVS QGGSSYSTYN DATA SEQUENCE AXKLAEDKGC KIASXAGCKN ALIDEISDYI LTVNCGEEKS GAKTKGYYCT DATA SEQUENCE KLNLXLLGLQ IAREKGIISS EKYNEEINKI LDAINRFEAV YKLSKQWIER DATA SEQUENCE NKEKLVNSKE IRIIGHSDIY GDTLEAALKL LETXRIPVTG YEFEEFIHGI DATA SEQUENCE YNAINSDSTI FILDTGKEPR VTKXIDVLSG WTENVFAIGR DVTENDKNLK DATA SEQUENCE IDITDNPYYQ TFNFIVPIQL ICGEIPTLRG VDPSVPKDTR FHXKLGSKKL DATA SEQUENCE N 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 0 G C 0.000 174.869 174.900 -0.051 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 I N 0.962 121.615 120.570 0.137 0.000 2.194 3 I HA -0.268 3.902 4.170 0.001 0.000 0.246 3 I C 2.775 179.027 176.117 0.225 0.000 1.093 3 I CA 1.793 63.233 61.300 0.233 0.000 1.355 3 I CB -0.396 37.715 38.000 0.185 0.000 1.046 3 I HN 0.674 nan 8.210 nan 0.000 0.413 4 Q N 0.494 120.398 119.800 0.174 0.000 2.084 4 Q HA -0.207 4.133 4.340 0.001 0.000 0.202 4 Q C 1.860 177.934 176.000 0.124 0.000 0.978 4 Q CA 1.562 57.507 55.803 0.236 0.000 0.844 4 Q CB -0.259 28.625 28.738 0.242 0.000 0.898 4 Q HN 0.456 nan 8.270 nan 0.000 0.426 5 D N -0.582 119.812 120.400 -0.010 0.000 2.104 5 D HA -0.139 4.502 4.640 0.001 0.000 0.194 5 D C 0.317 176.577 176.300 -0.067 0.000 0.994 5 D CA 1.055 54.982 54.000 -0.122 0.000 0.830 5 D CB -0.237 40.389 40.800 -0.289 0.000 0.959 5 D HN 0.162 nan 8.370 nan 0.000 0.452 9 E N 0.794 120.953 120.200 -0.068 0.000 2.274 9 E HA -0.113 4.238 4.350 0.001 0.000 0.194 9 E C 1.443 177.959 176.600 -0.139 0.000 0.996 9 E CA 1.586 57.948 56.400 -0.065 0.000 0.840 9 E CB 0.279 30.006 29.700 0.045 0.000 0.772 9 E HN 0.394 nan 8.360 nan 0.000 0.491 10 T N 1.282 115.698 114.554 -0.230 0.000 2.635 10 T HA -0.135 4.215 4.350 0.001 0.000 0.267 10 T C -0.960 173.476 174.700 -0.440 0.000 1.040 10 T CA 1.667 63.566 62.100 -0.336 0.000 1.156 10 T CB -1.164 67.455 68.868 -0.414 0.000 0.863 10 T HN 0.261 nan 8.240 nan 0.000 0.430 11 P HA -0.044 nan 4.420 nan 0.000 0.216 11 P C 1.648 178.797 177.300 -0.252 0.000 1.153 11 P CA 0.624 63.468 63.100 -0.426 0.000 0.858 11 P CB -0.251 31.218 31.700 -0.385 0.000 0.789 12 V N -0.723 119.073 119.914 -0.197 0.000 2.295 12 V HA -0.178 3.942 4.120 0.001 0.000 0.246 12 V C 1.623 177.652 176.094 -0.108 0.000 1.049 12 V CA 1.472 63.695 62.300 -0.127 0.000 1.024 12 V CB -0.820 30.946 31.823 -0.095 0.000 0.648 12 V HN 0.118 nan 8.190 nan 0.000 0.447 16 E N 1.403 121.565 120.200 -0.063 0.000 2.077 16 E HA -0.083 4.267 4.350 0.001 0.000 0.193 16 E C 1.665 178.251 176.600 -0.023 0.000 0.989 16 E CA 1.402 57.779 56.400 -0.039 0.000 0.800 16 E CB 0.065 29.744 29.700 -0.035 0.000 0.746 16 E HN 0.292 nan 8.360 nan 0.000 0.452 17 I N 0.904 121.460 120.570 -0.023 0.000 2.179 17 I HA -0.278 3.893 4.170 0.001 0.000 0.242 17 I C 2.358 178.496 176.117 0.036 0.000 1.088 17 I CA 1.021 62.326 61.300 0.007 0.000 1.357 17 I CB -0.203 37.805 38.000 0.013 0.000 1.051 17 I HN 0.110 nan 8.210 nan 0.000 0.409 18 I N 0.226 120.796 120.570 -0.000 0.000 2.163 18 I HA -0.315 3.855 4.170 0.001 0.000 0.243 18 I C 2.559 178.702 176.117 0.044 0.000 1.085 18 I CA 1.495 62.801 61.300 0.010 0.000 1.347 18 I CB -0.273 37.689 38.000 -0.064 0.000 1.044 18 I HN 0.147 nan 8.210 nan 0.000 0.408 19 S N 0.329 116.039 115.700 0.015 0.000 2.419 19 S HA -0.175 4.295 4.470 0.001 0.000 0.233 19 S C 1.603 176.223 174.600 0.033 0.000 1.016 19 S CA 1.315 59.528 58.200 0.022 0.000 0.974 19 S CB -0.401 62.799 63.200 -0.000 0.000 0.786 19 S HN 0.429 nan 8.310 nan 0.000 0.492 20 N N 0.921 119.640 118.700 0.033 0.000 2.336 20 N HA 0.265 5.005 4.740 0.001 0.000 0.189 20 N C 1.289 176.828 175.510 0.049 0.000 1.113 20 N CA 0.528 53.590 53.050 0.021 0.000 0.858 20 N CB -0.138 38.344 38.487 -0.009 0.000 0.970 20 N HN 0.270 nan 8.380 nan 0.000 0.471 21 A N 0.260 123.162 122.820 0.137 0.000 1.902 21 A HA -0.115 4.205 4.320 0.001 0.000 0.217 21 A C 1.731 179.483 177.584 0.281 0.000 1.181 21 A CA 1.541 53.763 52.037 0.309 0.000 0.623 21 A CB -0.424 18.809 19.000 0.388 0.000 0.818 21 A HN 0.267 nan 8.150 nan 0.000 0.443 22 D N -0.546 119.946 120.400 0.153 0.000 2.149 22 D HA -0.115 4.525 4.640 0.001 0.000 0.198 22 D C 2.243 178.576 176.300 0.055 0.000 0.990 22 D CA 1.587 55.636 54.000 0.082 0.000 0.839 22 D CB -0.263 40.551 40.800 0.023 0.000 0.948 22 D HN 0.431 nan 8.370 nan 0.000 0.460 23 S N -0.358 115.358 115.700 0.026 0.000 2.345 23 S HA -0.082 4.388 4.470 0.001 0.000 0.219 23 S C 1.863 176.430 174.600 -0.054 0.000 1.031 23 S CA 0.324 58.517 58.200 -0.011 0.000 0.984 23 S CB -0.303 62.884 63.200 -0.022 0.000 0.874 23 S HN 0.127 nan 8.310 nan 0.000 0.451 24 L N 0.511 121.654 121.223 -0.133 0.000 2.046 24 L HA 0.155 4.496 4.340 0.001 0.000 0.208 24 L C 1.276 177.888 176.870 -0.430 0.000 1.077 24 L CA 1.901 56.531 54.840 -0.350 0.000 0.747 24 L CB -0.653 41.050 42.059 -0.593 0.000 0.896 24 L HN 0.402 nan 8.230 nan 0.000 0.432 25 F N -1.288 118.667 119.950 0.009 0.000 2.660 25 F HA 0.178 4.705 4.527 0.001 0.000 0.302 25 F C 1.912 177.693 175.800 -0.031 0.000 1.103 25 F CA 0.005 57.999 58.000 -0.010 0.000 1.340 25 F CB -0.961 38.040 39.000 0.002 0.000 1.048 25 F HN 0.153 nan 8.300 nan 0.000 0.551 26 N N 0.958 119.713 118.700 0.090 0.000 2.223 26 N HA -0.177 4.563 4.740 0.001 0.000 0.185 26 N C 1.590 177.119 175.510 0.032 0.000 1.016 26 N CA 1.723 54.803 53.050 0.050 0.000 0.863 26 N CB 0.117 38.618 38.487 0.023 0.000 0.983 26 N HN 0.391 nan 8.380 nan 0.000 0.429 27 E N -0.802 119.419 120.200 0.035 0.000 2.057 27 E HA -0.033 4.318 4.350 0.001 0.000 0.190 27 E C 1.864 178.423 176.600 -0.068 0.000 0.969 27 E CA 0.545 56.968 56.400 0.038 0.000 0.812 27 E CB -0.252 29.524 29.700 0.127 0.000 0.777 27 E HN 0.103 nan 8.360 nan 0.000 0.455 28 V N 3.131 122.932 119.914 -0.187 0.000 2.469 28 V HA -0.282 3.839 4.120 0.001 0.000 0.251 28 V C 2.277 178.226 176.094 -0.242 0.000 1.064 28 V CA 2.313 64.305 62.300 -0.513 0.000 1.066 28 V CB -0.436 31.108 31.823 -0.464 0.000 0.667 28 V HN 0.282 nan 8.190 nan 0.000 0.461 29 K N -0.262 120.090 120.400 -0.080 0.000 2.283 29 K HA -0.163 4.158 4.320 0.001 0.000 0.202 29 K C 2.002 178.567 176.600 -0.059 0.000 1.048 29 K CA 1.527 57.782 56.287 -0.054 0.000 0.948 29 K CB -0.402 32.090 32.500 -0.015 0.000 0.742 29 K HN 0.410 nan 8.250 nan 0.000 0.458 30 R N 1.557 122.024 120.500 -0.056 0.000 2.275 30 R HA 0.018 4.359 4.340 0.001 0.000 0.199 30 R C 0.574 176.856 176.300 -0.030 0.000 0.989 30 R CA 0.782 56.863 56.100 -0.032 0.000 1.016 30 R CB -0.143 30.151 30.300 -0.010 0.000 0.918 30 R HN 0.410 nan 8.270 nan 0.000 0.473 31 T N -0.607 113.911 114.554 -0.061 0.000 2.802 31 T HA 0.021 4.372 4.350 0.001 0.000 0.305 31 T C 0.224 174.915 174.700 -0.016 0.000 1.053 31 T CA -0.730 61.354 62.100 -0.027 0.000 1.058 31 T CB 0.803 69.637 68.868 -0.056 0.000 0.988 31 T HN -0.083 nan 8.240 nan 0.000 0.539 32 N N 1.010 119.715 118.700 0.009 0.000 2.420 32 N HA 0.350 5.091 4.740 0.001 0.000 0.249 32 N C -1.245 174.272 175.510 0.012 0.000 1.033 32 N CA -0.547 52.508 53.050 0.008 0.000 0.944 32 N CB -0.290 38.206 38.487 0.016 0.000 1.113 32 N HN 0.599 nan 8.380 nan 0.000 0.502 33 L N 2.434 123.659 121.223 0.003 0.000 2.362 33 L HA 0.558 4.898 4.340 0.001 0.000 0.275 33 L C 1.100 177.976 176.870 0.010 0.000 0.998 33 L CA -0.609 54.236 54.840 0.009 0.000 0.820 33 L CB 1.710 43.767 42.059 -0.003 0.000 1.270 33 L HN 0.569 nan 8.230 nan 0.000 0.415 34 K N 2.641 123.053 120.400 0.021 0.000 2.380 34 K HA 0.283 4.603 4.320 0.001 0.000 0.198 34 K C 0.414 177.031 176.600 0.028 0.000 1.070 34 K CA 0.366 56.666 56.287 0.021 0.000 1.040 34 K CB 0.881 33.397 32.500 0.027 0.000 0.903 34 K HN 0.623 nan 8.250 nan 0.000 0.549 35 K N -0.179 120.245 120.400 0.039 0.000 2.562 35 K HA 0.626 4.947 4.320 0.001 0.000 0.267 35 K C -1.963 174.669 176.600 0.053 0.000 0.938 35 K CA -0.622 55.694 56.287 0.048 0.000 0.840 35 K CB 1.826 34.369 32.500 0.073 0.000 1.390 35 K HN 0.102 nan 8.250 nan 0.000 0.428 36 I N 4.819 125.417 120.570 0.048 0.000 2.436 36 I HA 0.409 4.579 4.170 0.001 0.000 0.289 36 I C -0.673 175.482 176.117 0.064 0.000 1.010 36 I CA -0.856 60.476 61.300 0.053 0.000 1.098 36 I CB 1.793 39.812 38.000 0.032 0.000 1.266 36 I HN 0.463 nan 8.210 nan 0.000 0.434 37 I N 7.013 127.635 120.570 0.087 0.000 2.378 37 I HA 0.438 4.608 4.170 0.001 0.000 0.291 37 I C -0.496 175.671 176.117 0.084 0.000 0.992 37 I CA -0.485 60.870 61.300 0.091 0.000 1.154 37 I CB 1.724 39.806 38.000 0.135 0.000 1.315 37 I HN 0.348 nan 8.210 nan 0.000 0.448 38 I N 5.211 125.820 120.570 0.064 0.000 2.354 38 I HA 0.401 4.571 4.170 0.001 0.000 0.292 38 I C 0.053 176.214 176.117 0.072 0.000 0.989 38 I CA -0.166 61.171 61.300 0.061 0.000 1.188 38 I CB 1.845 39.865 38.000 0.033 0.000 1.342 38 I HN 0.482 nan 8.210 nan 0.000 0.457 39 T N 3.955 118.562 114.554 0.089 0.000 2.912 39 T HA 0.853 5.203 4.350 0.001 0.000 0.299 39 T C -0.572 174.196 174.700 0.114 0.000 1.052 39 T CA -0.460 61.705 62.100 0.108 0.000 0.996 39 T CB 1.703 70.629 68.868 0.096 0.000 1.070 39 T HN 0.942 nan 8.240 nan 0.000 0.465 40 G N 1.675 110.563 108.800 0.146 0.000 2.441 40 G HA2 0.525 4.486 3.960 0.001 0.000 0.294 40 G HA3 0.525 4.486 3.960 0.001 0.000 0.294 40 G C -1.403 173.602 174.900 0.175 0.000 1.393 40 G CA -0.642 44.541 45.100 0.138 0.000 0.796 40 G HN 0.803 nan 8.290 nan 0.000 0.494 41 S N -0.825 114.962 115.700 0.144 0.000 2.690 41 S HA 0.765 5.236 4.470 0.001 0.000 0.291 41 S C 1.254 175.908 174.600 0.090 0.000 1.138 41 S CA 0.537 58.828 58.200 0.152 0.000 1.013 41 S CB 1.080 64.353 63.200 0.122 0.000 1.053 41 S HN 2.335 nan 8.310 nan 0.000 0.539 42 G N 2.020 110.856 108.800 0.060 0.000 2.698 42 G HA2 -0.390 3.571 3.960 0.001 0.000 0.337 42 G HA3 -0.390 3.571 3.960 0.001 0.000 0.337 42 G C 1.051 175.717 174.900 -0.390 0.000 1.286 42 G CA 1.181 46.208 45.100 -0.121 0.000 1.000 42 G HN 0.725 nan 8.290 nan 0.000 0.547 43 T N 0.807 115.237 114.554 -0.207 0.000 2.803 43 T HA -0.083 4.268 4.350 0.001 0.000 0.269 43 T C 2.750 177.464 174.700 0.022 0.000 1.052 43 T CA 2.214 64.246 62.100 -0.113 0.000 1.136 43 T CB -0.386 68.462 68.868 -0.034 0.000 0.864 43 T HN 0.464 nan 8.240 nan 0.000 0.467 44 S N 0.232 115.952 115.700 0.033 0.000 2.368 44 S HA -0.074 4.397 4.470 0.001 0.000 0.224 44 S C 1.684 176.325 174.600 0.068 0.000 1.029 44 S CA 0.803 59.051 58.200 0.080 0.000 0.988 44 S CB -0.481 62.767 63.200 0.080 0.000 0.838 44 S HN 0.595 nan 8.310 nan 0.000 0.462 45 Y N 2.277 122.516 120.300 -0.102 0.000 2.114 45 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 45 Y C 2.106 177.957 175.900 -0.082 0.000 1.165 45 Y CA 1.899 59.905 58.100 -0.157 0.000 1.148 45 Y CB -0.872 37.427 38.460 -0.268 0.000 0.972 45 Y HN 0.470 nan 8.280 nan 0.000 0.504 46 H N -1.281 117.746 119.070 -0.073 0.000 2.421 46 H HA -0.132 4.425 4.556 0.001 0.000 0.298 46 H C 2.543 177.878 175.328 0.011 0.000 1.087 46 H CA 1.185 57.157 56.048 -0.126 0.000 1.330 46 H CB -0.140 29.572 29.762 -0.084 0.000 1.388 46 H HN 0.451 nan 8.280 nan 0.000 0.526 47 S N 0.251 116.096 115.700 0.241 0.000 2.368 47 S HA -0.147 4.323 4.470 0.001 0.000 0.225 47 S C 2.453 177.030 174.600 -0.038 0.000 1.030 47 S CA 1.032 59.283 58.200 0.085 0.000 0.999 47 S CB -0.889 62.337 63.200 0.042 0.000 0.844 47 S HN 0.501 nan 8.310 nan 0.000 0.459 48 G N 1.354 110.100 108.800 -0.090 0.000 2.418 48 G HA2 -0.099 3.862 3.960 0.001 0.000 0.217 48 G HA3 -0.099 3.862 3.960 0.001 0.000 0.217 48 G C 1.473 176.260 174.900 -0.188 0.000 1.158 48 G CA 0.964 45.985 45.100 -0.133 0.000 0.771 48 G HN 0.487 nan 8.290 nan 0.000 0.545 49 V N 0.694 120.406 119.914 -0.337 0.000 2.332 49 V HA -0.244 3.876 4.120 0.001 0.000 0.248 49 V C 2.779 178.823 176.094 -0.083 0.000 1.055 49 V CA 2.343 64.485 62.300 -0.264 0.000 1.038 49 V CB -0.478 31.130 31.823 -0.360 0.000 0.651 49 V HN 0.438 nan 8.190 nan 0.000 0.450 50 Q N 0.070 119.833 119.800 -0.062 0.000 2.079 50 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 50 Q C 1.930 177.926 176.000 -0.007 0.000 0.974 50 Q CA 2.106 57.896 55.803 -0.022 0.000 0.840 50 Q CB -0.299 28.420 28.738 -0.032 0.000 0.898 50 Q HN 0.479 nan 8.270 nan 0.000 0.430 51 V N 0.894 120.794 119.914 -0.024 0.000 3.052 51 V HA -0.079 4.042 4.120 0.001 0.000 0.254 51 V C 2.237 178.371 176.094 0.068 0.000 1.100 51 V CA 1.047 63.356 62.300 0.016 0.000 1.112 51 V CB -0.277 31.541 31.823 -0.009 0.000 0.738 51 V HN 0.426 nan 8.190 nan 0.000 0.469 52 Q N 1.030 120.847 119.800 0.028 0.000 2.096 52 Q HA -0.238 4.103 4.340 0.001 0.000 0.208 52 Q C -0.093 175.934 176.000 0.046 0.000 0.993 52 Q CA 2.688 58.506 55.803 0.026 0.000 0.862 52 Q CB -1.360 27.378 28.738 -0.001 0.000 0.915 52 Q HN 0.455 nan 8.270 nan 0.000 0.416 53 P HA -0.164 nan 4.420 nan 0.000 0.215 53 P C 1.147 178.494 177.300 0.078 0.000 1.157 53 P CA 1.346 64.516 63.100 0.117 0.000 0.868 53 P CB -0.563 31.255 31.700 0.197 0.000 0.788 54 Y N 0.493 120.730 120.300 -0.105 0.000 2.114 54 Y HA -0.224 4.327 4.550 0.001 0.000 0.282 54 Y C 2.058 177.756 175.900 -0.338 0.000 1.165 54 Y CA 1.597 59.392 58.100 -0.509 0.000 1.148 54 Y CB -1.110 37.104 38.460 -0.411 0.000 0.972 54 Y HN -0.205 nan 8.280 nan 0.000 0.504 55 L N -0.285 120.870 121.223 -0.114 0.000 2.056 55 L HA -0.213 4.127 4.340 0.001 0.000 0.207 55 L C 2.562 179.328 176.870 -0.174 0.000 1.078 55 L CA 1.632 56.374 54.840 -0.163 0.000 0.749 55 L CB -0.636 41.410 42.059 -0.022 0.000 0.901 55 L HN 0.233 nan 8.230 nan 0.000 0.433 56 Q N 0.518 120.254 119.800 -0.105 0.000 2.124 56 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 56 Q C 1.960 177.893 176.000 -0.111 0.000 0.977 56 Q CA 1.839 57.596 55.803 -0.077 0.000 0.850 56 Q CB -0.295 28.427 28.738 -0.027 0.000 0.901 56 Q HN 0.385 nan 8.270 nan 0.000 0.429 57 N N -0.615 117.987 118.700 -0.164 0.000 2.142 57 N HA -0.155 4.586 4.740 0.001 0.000 0.186 57 N C 1.667 177.028 175.510 -0.247 0.000 1.023 57 N CA 1.273 54.215 53.050 -0.179 0.000 0.852 57 N CB -0.053 38.315 38.487 -0.199 0.000 0.998 57 N HN 0.334 nan 8.380 nan 0.000 0.424 58 L N 1.375 122.363 121.223 -0.392 0.000 2.044 58 L HA 0.157 4.497 4.340 0.001 0.000 0.205 58 L C 0.916 177.662 176.870 -0.206 0.000 1.075 58 L CA 1.074 55.695 54.840 -0.365 0.000 0.747 58 L CB -0.477 41.246 42.059 -0.560 0.000 0.903 58 L HN 0.076 nan 8.230 nan 0.000 0.435 59 L N -0.428 120.692 121.223 -0.173 0.000 2.469 59 L HA 0.212 4.552 4.340 0.001 0.000 0.253 59 L C 0.351 177.175 176.870 -0.076 0.000 1.143 59 L CA -0.515 54.261 54.840 -0.107 0.000 0.804 59 L CB 0.244 42.249 42.059 -0.090 0.000 1.214 59 L HN -0.021 nan 8.230 nan 0.000 0.476 60 D N 0.793 121.161 120.400 -0.054 0.000 2.424 60 D HA 0.277 4.917 4.640 0.001 0.000 0.220 60 D C -0.189 176.095 176.300 -0.027 0.000 1.150 60 D CA 0.241 54.219 54.000 -0.038 0.000 0.831 60 D CB 0.279 41.060 40.800 -0.031 0.000 0.981 60 D HN 0.335 nan 8.370 nan 0.000 0.500 61 I N -3.086 117.468 120.570 -0.027 0.000 2.828 61 I HA 0.462 4.633 4.170 0.001 0.000 0.302 61 I C -0.594 175.516 176.117 -0.011 0.000 1.101 61 I CA -1.130 60.162 61.300 -0.013 0.000 1.031 61 I CB 2.149 40.145 38.000 -0.007 0.000 1.231 61 I HN -0.427 nan 8.210 nan 0.000 0.427 62 D N 3.526 123.926 120.400 0.000 0.000 2.455 62 D HA 0.316 4.957 4.640 0.001 0.000 0.241 62 D C -0.487 175.818 176.300 0.009 0.000 1.138 62 D CA 0.335 54.338 54.000 0.005 0.000 0.877 62 D CB 1.654 42.462 40.800 0.015 0.000 1.187 62 D HN 0.330 nan 8.370 nan 0.000 0.451 63 V N 3.193 123.109 119.914 0.004 0.000 2.444 63 V HA 0.455 4.576 4.120 0.001 0.000 0.294 63 V C 0.165 176.267 176.094 0.013 0.000 1.022 63 V CA -0.799 61.506 62.300 0.008 0.000 0.850 63 V CB 1.647 33.467 31.823 -0.006 0.000 0.992 63 V HN 0.403 nan 8.190 nan 0.000 0.426 64 V N 2.374 122.302 119.914 0.023 0.000 2.962 64 V HA 0.878 4.998 4.120 0.001 0.000 0.313 64 V C -0.704 175.404 176.094 0.023 0.000 1.099 64 V CA -0.792 61.522 62.300 0.022 0.000 0.971 64 V CB 2.249 34.087 31.823 0.025 0.000 1.028 64 V HN 0.867 nan 8.190 nan 0.000 0.430 68 P HA -0.128 nan 4.420 nan 0.000 0.216 68 P C 0.416 177.719 177.300 0.004 0.000 1.150 68 P CA 1.280 64.385 63.100 0.009 0.000 0.837 68 P CB -0.004 31.751 31.700 0.091 0.000 0.786 72 T N 0.011 114.519 114.554 -0.077 0.000 2.754 72 T HA 0.333 4.684 4.350 0.001 0.000 0.296 72 T C 0.722 175.396 174.700 -0.043 0.000 1.205 72 T CA -0.365 61.725 62.100 -0.015 0.000 1.009 72 T CB 2.536 71.398 68.868 -0.009 0.000 1.368 72 T HN 0.266 nan 8.240 nan 0.000 0.509 73 E N 0.320 120.543 120.200 0.039 0.000 2.209 73 E HA -0.117 4.233 4.350 0.001 0.000 0.196 73 E C 1.371 177.973 176.600 0.004 0.000 0.993 73 E CA 1.623 58.074 56.400 0.085 0.000 0.819 73 E CB -0.687 29.056 29.700 0.072 0.000 0.745 73 E HN 0.704 nan 8.360 nan 0.000 0.477 74 D N -0.093 120.272 120.400 -0.060 0.000 2.312 74 D HA -0.048 4.592 4.640 0.001 0.000 0.211 74 D C 1.783 177.984 176.300 -0.165 0.000 0.964 74 D CA 1.110 55.064 54.000 -0.078 0.000 0.877 74 D CB -0.402 40.367 40.800 -0.051 0.000 0.924 74 D HN 0.321 nan 8.370 nan 0.000 0.515 75 T N -0.021 114.305 114.554 -0.379 0.000 2.962 75 T HA -0.090 4.260 4.350 0.001 0.000 0.270 75 T C 0.593 174.895 174.700 -0.664 0.000 1.088 75 T CA 0.635 62.336 62.100 -0.665 0.000 1.127 75 T CB -0.092 68.089 68.868 -1.145 0.000 0.883 75 T HN 0.116 nan 8.240 nan 0.000 0.493 76 F N 0.227 120.195 119.950 0.029 0.000 2.761 76 F HA 0.494 5.021 4.527 0.001 0.000 0.367 76 F C 1.360 177.162 175.800 0.003 0.000 1.386 76 F CA -1.404 56.614 58.000 0.030 0.000 1.177 76 F CB -0.655 38.358 39.000 0.022 0.000 1.092 76 F HN -0.084 nan 8.300 nan 0.000 0.517 77 K N 0.004 120.460 120.400 0.093 0.000 2.148 77 K HA 0.062 4.382 4.320 0.001 0.000 0.204 77 K C 0.349 176.796 176.600 -0.254 0.000 1.050 77 K CA 1.396 57.630 56.287 -0.087 0.000 0.942 77 K CB -0.520 31.897 32.500 -0.138 0.000 0.724 77 K HN 0.302 nan 8.250 nan 0.000 0.446 78 F N -0.408 119.590 119.950 0.080 0.000 2.732 78 F HA 0.340 4.867 4.527 0.001 0.000 0.394 78 F C 0.234 176.076 175.800 0.069 0.000 1.194 78 F CA -1.287 56.750 58.000 0.061 0.000 1.127 78 F CB 0.774 39.801 39.000 0.046 0.000 1.470 78 F HN -0.015 nan 8.300 nan 0.000 0.505 79 D N 1.069 121.639 120.400 0.284 0.000 2.402 79 D HA -0.065 4.575 4.640 0.001 0.000 0.268 79 D C 0.011 176.393 176.300 0.136 0.000 1.294 79 D CA 0.687 54.782 54.000 0.159 0.000 0.945 79 D CB -0.110 40.764 40.800 0.124 0.000 1.112 79 D HN 0.373 nan 8.370 nan 0.000 0.517 80 N N 2.811 121.574 118.700 0.106 0.000 2.238 80 N HA -0.032 4.709 4.740 0.001 0.000 0.222 80 N C 1.306 176.837 175.510 0.035 0.000 1.133 80 N CA 0.227 53.330 53.050 0.088 0.000 0.854 80 N CB 0.672 39.218 38.487 0.098 0.000 1.041 80 N HN 0.612 nan 8.380 nan 0.000 0.510 81 E N 1.574 121.794 120.200 0.034 0.000 2.171 81 E HA -0.159 4.192 4.350 0.001 0.000 0.197 81 E C 1.258 177.877 176.600 0.031 0.000 0.997 81 E CA 1.193 57.606 56.400 0.022 0.000 0.810 81 E CB -0.506 29.209 29.700 0.026 0.000 0.738 81 E HN 0.291 nan 8.360 nan 0.000 0.467 82 N N 0.326 119.051 118.700 0.041 0.000 2.276 82 N HA 0.055 4.795 4.740 0.001 0.000 0.212 82 N C -0.588 174.951 175.510 0.049 0.000 1.127 82 N CA 0.240 53.314 53.050 0.041 0.000 0.834 82 N CB 1.003 39.511 38.487 0.036 0.000 1.014 82 N HN 0.268 nan 8.380 nan 0.000 0.491 83 T N 1.442 116.029 114.554 0.056 0.000 2.758 83 T HA 0.320 4.671 4.350 0.001 0.000 0.285 83 T C -0.262 174.477 174.700 0.065 0.000 0.981 83 T CA -0.474 61.669 62.100 0.073 0.000 0.965 83 T CB 1.563 70.499 68.868 0.112 0.000 0.927 83 T HN -0.020 nan 8.240 nan 0.000 0.448 84 L N 5.776 127.044 121.223 0.075 0.000 2.272 84 L HA 0.583 4.924 4.340 0.001 0.000 0.289 84 L C -0.740 176.188 176.870 0.097 0.000 1.032 84 L CA -0.408 54.485 54.840 0.088 0.000 0.810 84 L CB 0.913 43.019 42.059 0.078 0.000 1.205 84 L HN 0.392 nan 8.230 nan 0.000 0.422 85 V N 6.356 126.328 119.914 0.096 0.000 2.364 85 V HA 0.319 4.440 4.120 0.001 0.000 0.272 85 V C -0.128 176.029 176.094 0.105 0.000 1.036 85 V CA -0.610 61.755 62.300 0.108 0.000 0.880 85 V CB 1.415 33.303 31.823 0.108 0.000 0.991 85 V HN 0.517 nan 8.190 nan 0.000 0.460 86 V N 4.915 124.890 119.914 0.102 0.000 2.318 86 V HA 0.489 4.609 4.120 0.001 0.000 0.271 86 V C 0.953 177.102 176.094 0.093 0.000 1.030 86 V CA -0.355 62.006 62.300 0.102 0.000 0.844 86 V CB 1.171 33.053 31.823 0.099 0.000 1.015 86 V HN 0.921 nan 8.190 nan 0.000 0.460 87 G N 4.057 112.910 108.800 0.087 0.000 2.355 87 G HA2 0.499 4.460 3.960 0.001 0.000 0.276 87 G HA3 0.499 4.460 3.960 0.001 0.000 0.276 87 G C -0.617 174.330 174.900 0.077 0.000 1.198 87 G CA -0.205 44.942 45.100 0.079 0.000 0.876 87 G HN 0.533 nan 8.290 nan 0.000 0.478 88 V N 1.671 121.633 119.914 0.079 0.000 2.409 88 V HA 0.701 4.822 4.120 0.001 0.000 0.291 88 V C 0.083 176.221 176.094 0.073 0.000 1.020 88 V CA -0.641 61.705 62.300 0.076 0.000 0.848 88 V CB 1.546 33.415 31.823 0.076 0.000 0.990 88 V HN 0.794 nan 8.190 nan 0.000 0.430 89 S N 3.103 118.841 115.700 0.064 0.000 2.653 89 S HA 0.252 4.722 4.470 0.001 0.000 0.268 89 S C 0.354 174.981 174.600 0.046 0.000 1.153 89 S CA -0.470 57.764 58.200 0.057 0.000 1.036 89 S CB 1.777 65.012 63.200 0.058 0.000 1.103 89 S HN 0.826 nan 8.310 nan 0.000 0.466 90 Q N 3.634 123.460 119.800 0.043 0.000 2.061 90 Q HA -0.063 4.277 4.340 0.001 0.000 0.204 90 Q C 1.798 177.809 176.000 0.017 0.000 0.984 90 Q CA 2.274 58.096 55.803 0.030 0.000 0.846 90 Q CB -0.559 28.195 28.738 0.027 0.000 0.902 90 Q HN 0.921 nan 8.270 nan 0.000 0.421 91 G N -1.156 107.652 108.800 0.015 0.000 2.534 91 G HA2 0.032 3.993 3.960 0.001 0.000 0.217 91 G HA3 0.032 3.993 3.960 0.001 0.000 0.217 91 G C 0.969 175.881 174.900 0.021 0.000 1.128 91 G CA 0.539 45.646 45.100 0.010 0.000 0.784 91 G HN 0.654 nan 8.290 nan 0.000 0.542 92 G N -0.493 108.325 108.800 0.030 0.000 2.159 92 G HA2 -0.220 3.740 3.960 0.001 0.000 0.256 92 G HA3 -0.220 3.740 3.960 0.001 0.000 0.256 92 G C 0.866 175.793 174.900 0.044 0.000 0.977 92 G CA 1.119 46.240 45.100 0.034 0.000 0.652 92 G HN 1.636 nan 8.290 nan 0.000 0.531 93 S N -1.090 114.648 115.700 0.063 0.000 2.902 93 S HA 0.611 5.081 4.470 0.001 0.000 0.250 93 S C 0.230 174.945 174.600 0.192 0.000 1.046 93 S CA 0.631 58.898 58.200 0.111 0.000 1.069 93 S CB 0.726 63.996 63.200 0.118 0.000 0.967 93 S HN 0.566 nan 8.310 nan 0.000 0.530 94 S N 2.277 118.063 115.700 0.143 0.000 2.481 94 S HA 0.317 4.788 4.470 0.001 0.000 0.276 94 S C 0.403 175.157 174.600 0.255 0.000 1.247 94 S CA -0.385 57.920 58.200 0.176 0.000 1.053 94 S CB 0.003 63.268 63.200 0.109 0.000 0.925 94 S HN 0.435 nan 8.310 nan 0.000 0.491 95 Y N 2.724 123.039 120.300 0.026 0.000 2.181 95 Y HA -0.198 4.352 4.550 0.001 0.000 0.288 95 Y C 2.838 178.765 175.900 0.045 0.000 1.146 95 Y CA 1.165 59.284 58.100 0.032 0.000 1.164 95 Y CB -1.192 37.285 38.460 0.029 0.000 0.982 95 Y HN 0.751 nan 8.280 nan 0.000 0.515 96 S N -1.113 114.721 115.700 0.223 0.000 2.359 96 S HA -0.259 4.212 4.470 0.001 0.000 0.223 96 S C 2.025 176.700 174.600 0.124 0.000 1.039 96 S CA 2.056 60.352 58.200 0.159 0.000 1.042 96 S CB -1.296 61.996 63.200 0.153 0.000 0.915 96 S HN 0.456 nan 8.310 nan 0.000 0.439 97 T N 1.044 115.668 114.554 0.116 0.000 2.737 97 T HA -0.063 4.288 4.350 0.001 0.000 0.265 97 T C 2.162 176.901 174.700 0.065 0.000 1.038 97 T CA 1.902 64.057 62.100 0.092 0.000 1.144 97 T CB -1.349 67.572 68.868 0.090 0.000 0.866 97 T HN 0.709 nan 8.240 nan 0.000 0.434 98 Y N 2.526 122.852 120.300 0.043 0.000 2.114 98 Y HA -0.257 4.294 4.550 0.001 0.000 0.282 98 Y C 2.574 178.467 175.900 -0.011 0.000 1.165 98 Y CA 1.938 60.029 58.100 -0.015 0.000 1.148 98 Y CB -1.469 36.927 38.460 -0.107 0.000 0.972 98 Y HN 0.297 nan 8.280 nan 0.000 0.504 99 N N 0.463 119.169 118.700 0.010 0.000 2.188 99 N HA 0.047 4.788 4.740 0.001 0.000 0.184 99 N C 1.329 176.874 175.510 0.057 0.000 1.018 99 N CA 0.898 53.965 53.050 0.027 0.000 0.858 99 N CB -0.795 37.724 38.487 0.054 0.000 0.989 99 N HN 0.752 nan 8.380 nan 0.000 0.426 103 L N 1.578 122.820 121.223 0.032 0.000 2.072 103 L HA 0.367 4.708 4.340 0.001 0.000 0.205 103 L C 2.681 179.532 176.870 -0.031 0.000 1.079 103 L CA 2.800 57.677 54.840 0.062 0.000 0.752 103 L CB -0.477 41.680 42.059 0.163 0.000 0.906 103 L HN 0.556 nan 8.230 nan 0.000 0.436 104 A N 0.241 123.012 122.820 -0.083 0.000 1.908 104 A HA -0.279 4.042 4.320 0.001 0.000 0.218 104 A C 2.145 179.452 177.584 -0.462 0.000 1.181 104 A CA 1.954 53.672 52.037 -0.531 0.000 0.627 104 A CB -0.789 18.084 19.000 -0.210 0.000 0.818 104 A HN 0.739 nan 8.150 nan 0.000 0.445 105 E N -0.503 119.567 120.200 -0.217 0.000 2.152 105 E HA -0.190 4.161 4.350 0.001 0.000 0.192 105 E C 1.036 177.548 176.600 -0.147 0.000 0.983 105 E CA 1.111 57.414 56.400 -0.163 0.000 0.818 105 E CB -0.418 29.223 29.700 -0.099 0.000 0.758 105 E HN 0.443 nan 8.360 nan 0.000 0.467 106 D N 1.390 121.715 120.400 -0.125 0.000 2.182 106 D HA -0.148 4.493 4.640 0.001 0.000 0.201 106 D C 1.903 178.140 176.300 -0.105 0.000 0.986 106 D CA 2.326 56.275 54.000 -0.086 0.000 0.847 106 D CB -0.229 40.544 40.800 -0.045 0.000 0.942 106 D HN 0.434 nan 8.370 nan 0.000 0.467 107 K N 0.174 120.458 120.400 -0.193 0.000 2.476 107 K HA 0.399 4.719 4.320 0.001 0.000 0.196 107 K C 1.353 177.844 176.600 -0.181 0.000 1.025 107 K CA 0.677 56.852 56.287 -0.185 0.000 1.138 107 K CB -0.589 31.748 32.500 -0.271 0.000 0.860 107 K HN 0.272 nan 8.250 nan 0.000 0.515 108 G N -0.661 108.042 108.800 -0.161 0.000 2.132 108 G HA2 -0.208 3.752 3.960 0.001 0.000 0.234 108 G HA3 -0.208 3.752 3.960 0.001 0.000 0.234 108 G C 0.376 175.207 174.900 -0.115 0.000 0.989 108 G CA -0.026 45.010 45.100 -0.108 0.000 0.676 108 G HN 0.635 nan 8.290 nan 0.000 0.522 109 C N 0.625 119.807 119.300 -0.195 0.000 2.534 109 C HA 0.579 5.040 4.460 0.001 0.000 0.385 109 C C 1.090 176.042 174.990 -0.064 0.000 1.264 109 C CA -0.498 58.434 59.018 -0.143 0.000 2.342 109 C CB 0.903 28.498 27.740 -0.242 0.000 2.564 109 C HN 0.506 nan 8.230 nan 0.000 0.603 110 K N 1.874 122.280 120.400 0.010 0.000 2.218 110 K HA 0.530 4.850 4.320 0.001 0.000 0.276 110 K C -0.576 176.074 176.600 0.084 0.000 1.022 110 K CA -0.124 56.209 56.287 0.077 0.000 0.946 110 K CB 0.525 33.142 32.500 0.195 0.000 1.000 110 K HN 0.398 nan 8.250 nan 0.000 0.468 111 I N 2.043 122.649 120.570 0.060 0.000 2.433 111 I HA 0.420 4.591 4.170 0.001 0.000 0.292 111 I C -0.202 175.991 176.117 0.126 0.000 1.001 111 I CA -0.729 60.606 61.300 0.058 0.000 1.119 111 I CB 1.240 39.233 38.000 -0.012 0.000 1.289 111 I HN 0.662 nan 8.210 nan 0.000 0.438 112 A N 4.788 127.708 122.820 0.166 0.000 2.401 112 A HA 0.868 5.189 4.320 0.001 0.000 0.310 112 A C -0.142 177.515 177.584 0.122 0.000 1.075 112 A CA -0.389 51.771 52.037 0.205 0.000 0.746 112 A CB 1.654 20.806 19.000 0.255 0.000 1.277 112 A HN 0.767 nan 8.150 nan 0.000 0.425 116 G N -0.487 108.324 108.800 0.018 0.000 3.314 116 G HA2 0.463 4.423 3.960 0.001 0.000 0.238 116 G HA3 0.463 4.423 3.960 0.001 0.000 0.238 116 G C 0.446 175.347 174.900 0.001 0.000 1.184 116 G CA 0.775 45.880 45.100 0.009 0.000 0.806 116 G HN 2.004 nan 8.290 nan 0.000 0.536 117 C N -2.267 117.035 119.300 0.003 0.000 3.173 117 C HA 0.794 5.255 4.460 0.001 0.000 0.310 117 C C -0.108 174.882 174.990 0.000 0.000 1.306 117 C CA -1.360 57.659 59.018 0.001 0.000 1.426 117 C CB 1.329 29.072 27.740 0.004 0.000 1.800 117 C HN 0.066 nan 8.230 nan 0.000 0.470 118 K N 1.339 121.739 120.400 -0.002 0.000 2.168 118 K HA 0.415 4.735 4.320 0.001 0.000 0.258 118 K C 0.295 176.894 176.600 -0.002 0.000 1.010 118 K CA -0.072 56.213 56.287 -0.004 0.000 0.929 118 K CB 0.197 32.693 32.500 -0.006 0.000 0.998 118 K HN 1.000 nan 8.250 nan 0.000 0.479 119 N N -1.386 117.312 118.700 -0.004 0.000 2.738 119 N HA -0.180 4.561 4.740 0.001 0.000 0.249 119 N C -0.452 175.058 175.510 0.000 0.000 1.047 119 N CA 0.910 53.958 53.050 -0.004 0.000 0.707 119 N CB -1.807 36.678 38.487 -0.002 0.000 0.937 119 N HN 0.814 nan 8.380 nan 0.000 0.545 120 A N 0.182 123.003 122.820 0.001 0.000 2.371 120 A HA 0.367 4.687 4.320 0.001 0.000 0.257 120 A C 1.619 179.205 177.584 0.002 0.000 1.089 120 A CA -0.408 51.633 52.037 0.007 0.000 0.794 120 A CB 0.445 19.452 19.000 0.011 0.000 1.029 120 A HN 0.327 nan 8.150 nan 0.000 0.488 121 L N 3.153 124.380 121.223 0.006 0.000 2.043 121 L HA -0.206 4.134 4.340 0.001 0.000 0.212 121 L C 2.080 178.937 176.870 -0.021 0.000 1.075 121 L CA 3.009 57.844 54.840 -0.009 0.000 0.752 121 L CB -0.994 41.063 42.059 -0.004 0.000 0.891 121 L HN 0.908 nan 8.230 nan 0.000 0.432 122 I N -2.779 117.786 120.570 -0.008 0.000 2.567 122 I HA -0.198 3.972 4.170 0.001 0.000 0.257 122 I C 1.735 177.846 176.117 -0.009 0.000 1.184 122 I CA 1.328 62.623 61.300 -0.007 0.000 1.451 122 I CB -0.694 37.314 38.000 0.014 0.000 1.089 122 I HN 0.088 nan 8.210 nan 0.000 0.441 123 D N 1.834 122.229 120.400 -0.009 0.000 2.218 123 D HA -0.156 4.485 4.640 0.001 0.000 0.204 123 D C 2.034 178.316 176.300 -0.030 0.000 0.976 123 D CA 1.135 55.126 54.000 -0.015 0.000 0.853 123 D CB -0.192 40.600 40.800 -0.013 0.000 0.939 123 D HN 0.593 nan 8.370 nan 0.000 0.481 124 E N 0.274 120.454 120.200 -0.032 0.000 2.118 124 E HA -0.144 4.206 4.350 0.001 0.000 0.195 124 E C 1.829 178.400 176.600 -0.048 0.000 0.992 124 E CA 0.770 57.147 56.400 -0.040 0.000 0.804 124 E CB -0.091 29.584 29.700 -0.041 0.000 0.741 124 E HN 0.499 nan 8.360 nan 0.000 0.458 125 I N -2.446 118.095 120.570 -0.049 0.000 3.914 125 I HA 0.251 4.422 4.170 0.001 0.000 0.333 125 I C 0.375 176.454 176.117 -0.063 0.000 1.449 125 I CA -0.437 60.830 61.300 -0.055 0.000 1.135 125 I CB 0.889 38.859 38.000 -0.050 0.000 1.073 125 I HN -0.202 nan 8.210 nan 0.000 0.401 126 S N 1.058 116.719 115.700 -0.066 0.000 2.489 126 S HA 0.281 4.751 4.470 0.001 0.000 0.291 126 S C 0.696 175.194 174.600 -0.169 0.000 1.151 126 S CA -0.511 57.641 58.200 -0.080 0.000 1.082 126 S CB 1.173 64.353 63.200 -0.033 0.000 1.019 126 S HN 0.289 nan 8.310 nan 0.000 0.492 127 D N 2.362 122.580 120.400 -0.304 0.000 2.213 127 D HA 0.032 4.672 4.640 0.001 0.000 0.205 127 D C -0.569 175.214 176.300 -0.863 0.000 0.961 127 D CA 1.318 54.934 54.000 -0.641 0.000 0.853 127 D CB 0.148 40.417 40.800 -0.885 0.000 0.967 127 D HN 0.602 nan 8.370 nan 0.000 0.496 128 Y N 0.244 120.546 120.300 0.004 0.000 2.332 128 Y HA 0.416 4.967 4.550 0.001 0.000 0.326 128 Y C 0.047 175.945 175.900 -0.004 0.000 0.978 128 Y CA -0.681 57.422 58.100 0.004 0.000 1.205 128 Y CB 1.200 39.677 38.460 0.028 0.000 1.131 128 Y HN -0.270 nan 8.280 nan 0.000 0.462 129 I N 5.449 126.068 120.570 0.082 0.000 2.269 129 I HA 0.162 4.333 4.170 0.001 0.000 0.293 129 I C -0.223 175.897 176.117 0.004 0.000 1.106 129 I CA 0.016 61.334 61.300 0.030 0.000 1.248 129 I CB 0.361 38.359 38.000 -0.003 0.000 1.444 129 I HN 0.547 nan 8.210 nan 0.000 0.497 130 L N 6.171 127.403 121.223 0.015 0.000 2.923 130 L HA 0.216 4.556 4.340 0.001 0.000 0.231 130 L C 0.466 177.307 176.870 -0.048 0.000 1.300 130 L CA -0.321 54.480 54.840 -0.066 0.000 1.184 130 L CB -0.614 41.468 42.059 0.039 0.000 1.511 130 L HN 0.506 nan 8.230 nan 0.000 0.448 131 T N 0.285 114.806 114.554 -0.055 0.000 2.891 131 T HA 0.012 4.363 4.350 0.001 0.000 0.296 131 T C 0.575 175.260 174.700 -0.025 0.000 1.025 131 T CA -0.096 61.986 62.100 -0.029 0.000 1.149 131 T CB 1.127 69.974 68.868 -0.035 0.000 1.007 131 T HN 0.036 nan 8.240 nan 0.000 0.528 132 V N 4.911 124.830 119.914 0.009 0.000 2.372 132 V HA 0.103 4.223 4.120 0.001 0.000 0.261 132 V C 0.786 176.885 176.094 0.009 0.000 1.055 132 V CA -0.431 61.884 62.300 0.025 0.000 0.930 132 V CB -0.208 31.643 31.823 0.046 0.000 1.031 132 V HN 0.818 nan 8.190 nan 0.000 0.479 133 N N 3.354 122.054 118.700 -0.001 0.000 3.303 133 N HA 0.096 4.836 4.740 0.001 0.000 0.304 133 N C 1.087 176.596 175.510 -0.001 0.000 1.302 133 N CA -0.190 52.855 53.050 -0.007 0.000 1.213 133 N CB 0.046 38.522 38.487 -0.019 0.000 1.481 133 N HN 0.908 nan 8.380 nan 0.000 0.546 134 C N -1.345 117.958 119.300 0.005 0.000 2.696 134 C HA 0.541 5.002 4.460 0.001 0.000 0.264 134 C C 1.237 176.232 174.990 0.007 0.000 1.288 134 C CA -0.226 58.797 59.018 0.008 0.000 1.717 134 C CB -1.378 26.373 27.740 0.018 0.000 1.893 134 C HN 0.532 nan 8.230 nan 0.000 0.577 135 G N 1.710 110.513 108.800 0.004 0.000 2.795 135 G HA2 -0.057 3.904 3.960 0.001 0.000 0.664 135 G HA3 -0.057 3.904 3.960 0.001 0.000 0.664 135 G C -0.485 174.412 174.900 -0.005 0.000 1.381 135 G CA -0.145 44.963 45.100 0.013 0.000 0.853 135 G HN 1.108 nan 8.290 nan 0.000 0.545 136 E N -0.316 119.891 120.200 0.011 0.000 2.398 136 E HA 0.482 4.833 4.350 0.001 0.000 0.263 136 E C 0.023 176.553 176.600 -0.116 0.000 1.046 136 E CA 0.117 56.506 56.400 -0.017 0.000 0.908 136 E CB 1.312 31.028 29.700 0.026 0.000 0.963 136 E HN 0.616 nan 8.360 nan 0.000 0.431 137 E N 1.825 121.875 120.200 -0.250 0.000 2.675 137 E HA 0.090 4.440 4.350 0.001 0.000 0.236 137 E C -0.808 175.603 176.600 -0.314 0.000 1.059 137 E CA -0.480 55.516 56.400 -0.674 0.000 0.775 137 E CB 0.744 30.064 29.700 -0.633 0.000 1.356 137 E HN 0.348 nan 8.360 nan 0.000 0.403 138 K N 0.774 121.143 120.400 -0.051 0.000 2.632 138 K HA 0.077 4.397 4.320 0.001 0.000 0.196 138 K C 0.459 177.131 176.600 0.120 0.000 1.023 138 K CA 0.113 56.455 56.287 0.091 0.000 1.098 138 K CB 0.251 32.853 32.500 0.170 0.000 0.862 138 K HN 0.309 nan 8.250 nan 0.000 0.504 139 S N -0.412 115.341 115.700 0.089 0.000 2.489 139 S HA 0.490 4.960 4.470 0.001 0.000 0.291 139 S C 1.552 176.189 174.600 0.061 0.000 1.151 139 S CA -0.452 57.827 58.200 0.132 0.000 1.082 139 S CB 1.441 64.774 63.200 0.221 0.000 1.019 139 S HN 0.387 nan 8.310 nan 0.000 0.492 140 G N 2.821 111.662 108.800 0.068 0.000 2.471 140 G HA2 0.137 4.098 3.960 0.001 0.000 0.219 140 G HA3 0.137 4.098 3.960 0.001 0.000 0.219 140 G C 0.530 175.458 174.900 0.047 0.000 1.125 140 G CA 0.525 45.657 45.100 0.053 0.000 0.775 140 G HN 1.016 nan 8.290 nan 0.000 0.548 141 A N 1.196 124.052 122.820 0.060 0.000 3.000 141 A HA 0.513 4.834 4.320 0.001 0.000 0.315 141 A C 0.253 177.876 177.584 0.066 0.000 1.434 141 A CA -0.631 51.440 52.037 0.056 0.000 1.108 141 A CB 0.138 19.176 19.000 0.063 0.000 1.171 141 A HN 0.070 nan 8.150 nan 0.000 0.524 142 K N 1.216 121.640 120.400 0.039 0.000 2.401 142 K HA 0.203 4.523 4.320 0.001 0.000 0.278 142 K C 1.084 177.736 176.600 0.086 0.000 1.018 142 K CA 0.824 57.134 56.287 0.039 0.000 0.981 142 K CB 0.881 33.396 32.500 0.025 0.000 0.933 142 K HN 0.752 nan 8.250 nan 0.000 0.477 143 T N -1.063 113.582 114.554 0.152 0.000 3.361 143 T HA -0.005 4.346 4.350 0.001 0.000 0.241 143 T C 1.719 176.636 174.700 0.363 0.000 0.998 143 T CA -0.276 61.983 62.100 0.264 0.000 1.215 143 T CB -0.168 68.908 68.868 0.347 0.000 1.196 143 T HN 0.491 nan 8.240 nan 0.000 0.376 144 K N 1.606 122.204 120.400 0.331 0.000 2.052 144 K HA -0.126 4.194 4.320 0.001 0.000 0.215 144 K C 2.421 179.153 176.600 0.220 0.000 1.053 144 K CA 2.223 58.681 56.287 0.284 0.000 0.934 144 K CB -1.111 31.482 32.500 0.155 0.000 0.717 144 K HN 0.438 nan 8.250 nan 0.000 0.450 145 G N -0.248 108.629 108.800 0.129 0.000 2.432 145 G HA2 -0.297 3.664 3.960 0.001 0.000 0.219 145 G HA3 -0.297 3.664 3.960 0.001 0.000 0.219 145 G C 1.337 176.325 174.900 0.148 0.000 1.135 145 G CA 0.957 46.118 45.100 0.101 0.000 0.767 145 G HN 0.475 nan 8.290 nan 0.000 0.550 146 Y N 0.721 121.036 120.300 0.025 0.000 2.089 146 Y HA -0.138 4.413 4.550 0.001 0.000 0.282 146 Y C 2.618 178.516 175.900 -0.004 0.000 1.139 146 Y CA 1.231 59.304 58.100 -0.044 0.000 1.123 146 Y CB -0.647 37.718 38.460 -0.158 0.000 0.980 146 Y HN 0.251 nan 8.280 nan 0.000 0.493 147 Y N -0.806 119.526 120.300 0.054 0.000 2.128 147 Y HA -0.298 4.252 4.550 0.001 0.000 0.284 147 Y C 2.943 178.899 175.900 0.094 0.000 1.154 147 Y CA 1.876 60.022 58.100 0.077 0.000 1.149 147 Y CB -1.251 37.348 38.460 0.233 0.000 0.976 147 Y HN 0.202 nan 8.280 nan 0.000 0.505 148 C N -1.016 118.415 119.300 0.218 0.000 2.432 148 C HA -0.117 4.343 4.460 0.001 0.000 0.280 148 C C 2.636 177.687 174.990 0.101 0.000 1.353 148 C CA 1.531 60.626 59.018 0.127 0.000 1.766 148 C CB -1.234 26.556 27.740 0.082 0.000 1.924 148 C HN 0.571 nan 8.230 nan 0.000 0.509 149 T N 0.716 115.312 114.554 0.069 0.000 2.851 149 T HA -0.108 4.243 4.350 0.001 0.000 0.262 149 T C 1.906 176.624 174.700 0.030 0.000 1.043 149 T CA 1.022 63.154 62.100 0.054 0.000 1.140 149 T CB -0.122 68.777 68.868 0.051 0.000 0.872 149 T HN 0.582 nan 8.240 nan 0.000 0.446 150 K N 0.732 121.100 120.400 -0.053 0.000 2.032 150 K HA -0.075 4.245 4.320 0.001 0.000 0.209 150 K C 2.205 178.868 176.600 0.106 0.000 1.048 150 K CA 1.039 57.289 56.287 -0.061 0.000 0.927 150 K CB -0.452 31.903 32.500 -0.243 0.000 0.712 150 K HN 0.127 nan 8.250 nan 0.000 0.441 151 L N 2.022 123.388 121.223 0.239 0.000 2.012 151 L HA -0.199 4.141 4.340 0.001 0.000 0.210 151 L C 1.744 178.692 176.870 0.130 0.000 1.073 151 L CA 1.829 56.800 54.840 0.218 0.000 0.748 151 L CB -0.771 41.339 42.059 0.085 0.000 0.891 151 L HN 0.111 nan 8.230 nan 0.000 0.431 152 N N -0.799 117.989 118.700 0.147 0.000 2.104 152 N HA -0.118 4.623 4.740 0.001 0.000 0.190 152 N C 0.799 176.416 175.510 0.178 0.000 1.024 152 N CA 0.926 54.115 53.050 0.231 0.000 0.853 152 N CB -0.309 38.314 38.487 0.227 0.000 1.008 152 N HN 0.303 nan 8.380 nan 0.000 0.424 156 L N 1.510 122.227 121.223 -0.843 0.000 1.997 156 L HA -0.085 4.256 4.340 0.001 0.000 0.216 156 L C 2.087 178.762 176.870 -0.325 0.000 1.074 156 L CA 2.862 57.244 54.840 -0.764 0.000 0.763 156 L CB -0.978 40.908 42.059 -0.289 0.000 0.890 156 L HN 0.291 nan 8.230 nan 0.000 0.434 157 G N -0.494 108.213 108.800 -0.155 0.000 2.480 157 G HA2 -0.270 3.691 3.960 0.001 0.000 0.216 157 G HA3 -0.270 3.691 3.960 0.001 0.000 0.216 157 G C 1.628 176.492 174.900 -0.060 0.000 1.200 157 G CA 1.144 46.198 45.100 -0.078 0.000 0.782 157 G HN 0.457 nan 8.290 nan 0.000 0.554 158 L N -0.018 121.201 121.223 -0.006 0.000 2.042 158 L HA -0.156 4.185 4.340 0.001 0.000 0.210 158 L C 3.259 180.244 176.870 0.192 0.000 1.076 158 L CA 1.205 56.101 54.840 0.093 0.000 0.749 158 L CB -0.351 41.734 42.059 0.044 0.000 0.893 158 L HN 0.234 nan 8.230 nan 0.000 0.432 159 Q N -0.268 119.575 119.800 0.073 0.000 2.079 159 Q HA -0.148 4.192 4.340 0.001 0.000 0.200 159 Q C 2.340 178.314 176.000 -0.043 0.000 0.974 159 Q CA 1.494 57.294 55.803 -0.004 0.000 0.840 159 Q CB -0.090 28.586 28.738 -0.103 0.000 0.898 159 Q HN 0.579 nan 8.270 nan 0.000 0.430 160 I N 0.587 121.118 120.570 -0.064 0.000 2.163 160 I HA -0.248 3.922 4.170 0.001 0.000 0.240 160 I C 2.453 178.547 176.117 -0.038 0.000 1.081 160 I CA 0.971 62.237 61.300 -0.056 0.000 1.353 160 I CB -0.454 37.506 38.000 -0.067 0.000 1.054 160 I HN 0.066 nan 8.210 nan 0.000 0.407 161 A N 0.780 123.583 122.820 -0.028 0.000 1.892 161 A HA -0.290 4.030 4.320 0.001 0.000 0.218 161 A C 2.436 180.019 177.584 -0.001 0.000 1.188 161 A CA 2.149 54.174 52.037 -0.019 0.000 0.631 161 A CB -0.737 18.250 19.000 -0.022 0.000 0.822 161 A HN 0.375 nan 8.150 nan 0.000 0.447 162 R N -0.559 119.953 120.500 0.019 0.000 2.066 162 R HA -0.184 4.156 4.340 0.001 0.000 0.232 162 R C 2.207 178.483 176.300 -0.041 0.000 1.131 162 R CA 1.842 57.937 56.100 -0.009 0.000 0.955 162 R CB -0.274 29.985 30.300 -0.068 0.000 0.851 162 R HN 0.532 nan 8.270 nan 0.000 0.432 163 E N 0.744 120.913 120.200 -0.051 0.000 2.058 163 E HA -0.178 4.172 4.350 0.001 0.000 0.194 163 E C 1.248 177.828 176.600 -0.034 0.000 0.997 163 E CA 1.626 57.997 56.400 -0.048 0.000 0.801 163 E CB 0.122 29.794 29.700 -0.046 0.000 0.746 163 E HN 0.097 nan 8.360 nan 0.000 0.450 164 K N -0.926 119.456 120.400 -0.030 0.000 2.459 164 K HA 0.177 4.498 4.320 0.001 0.000 0.193 164 K C 1.171 177.759 176.600 -0.021 0.000 1.030 164 K CA 0.757 57.029 56.287 -0.025 0.000 1.026 164 K CB 0.232 32.716 32.500 -0.027 0.000 0.809 164 K HN 0.330 nan 8.250 nan 0.000 0.504 165 G N 1.357 110.146 108.800 -0.019 0.000 2.157 165 G HA2 -0.262 3.698 3.960 0.001 0.000 0.248 165 G HA3 -0.262 3.698 3.960 0.001 0.000 0.248 165 G C 0.919 175.813 174.900 -0.012 0.000 0.979 165 G CA 0.328 45.420 45.100 -0.014 0.000 0.650 165 G HN 0.319 nan 8.290 nan 0.000 0.529 166 I N 0.643 121.204 120.570 -0.015 0.000 2.315 166 I HA 0.118 4.288 4.170 0.001 0.000 0.248 166 I C 1.639 177.751 176.117 -0.009 0.000 1.117 166 I CA 1.566 62.855 61.300 -0.019 0.000 1.404 166 I CB -0.158 37.822 38.000 -0.034 0.000 1.071 166 I HN 0.544 nan 8.210 nan 0.000 0.419 167 I N -2.483 118.090 120.570 0.005 0.000 2.785 167 I HA 0.479 4.649 4.170 0.001 0.000 0.302 167 I C 0.281 176.418 176.117 0.033 0.000 1.069 167 I CA -0.838 60.477 61.300 0.024 0.000 1.045 167 I CB 2.007 40.034 38.000 0.046 0.000 1.236 167 I HN -0.114 nan 8.210 nan 0.000 0.429 168 S N 3.000 118.723 115.700 0.038 0.000 2.634 168 S HA 0.260 4.730 4.470 0.001 0.000 0.261 168 S C 0.892 175.527 174.600 0.059 0.000 1.271 168 S CA -0.142 58.079 58.200 0.034 0.000 0.985 168 S CB 1.382 64.600 63.200 0.030 0.000 0.968 168 S HN 0.739 nan 8.310 nan 0.000 0.568 169 S N 0.826 116.548 115.700 0.037 0.000 2.382 169 S HA -0.138 4.332 4.470 0.001 0.000 0.228 169 S C 1.959 176.618 174.600 0.098 0.000 1.027 169 S CA 1.427 59.654 58.200 0.045 0.000 0.991 169 S CB -0.641 62.559 63.200 0.001 0.000 0.823 169 S HN 0.931 nan 8.310 nan 0.000 0.469 170 E N 1.518 121.760 120.200 0.070 0.000 2.106 170 E HA -0.179 4.172 4.350 0.001 0.000 0.192 170 E C 1.889 178.538 176.600 0.081 0.000 0.984 170 E CA 1.228 57.669 56.400 0.069 0.000 0.806 170 E CB -0.179 29.547 29.700 0.043 0.000 0.750 170 E HN 0.212 nan 8.360 nan 0.000 0.458 171 K N 0.470 120.920 120.400 0.083 0.000 2.057 171 K HA -0.207 4.114 4.320 0.001 0.000 0.206 171 K C 1.955 178.613 176.600 0.097 0.000 1.050 171 K CA 1.496 57.829 56.287 0.077 0.000 0.935 171 K CB -0.765 31.773 32.500 0.063 0.000 0.715 171 K HN 0.366 nan 8.250 nan 0.000 0.439 172 Y N 1.610 121.918 120.300 0.014 0.000 2.053 172 Y HA -0.312 4.239 4.550 0.001 0.000 0.277 172 Y C 2.171 178.078 175.900 0.011 0.000 1.159 172 Y CA 2.473 60.580 58.100 0.013 0.000 1.125 172 Y CB -0.702 37.758 38.460 0.001 0.000 0.969 172 Y HN 0.303 nan 8.280 nan 0.000 0.492 173 N N 0.413 119.240 118.700 0.211 0.000 2.094 173 N HA -0.299 4.442 4.740 0.001 0.000 0.191 173 N C 1.998 177.500 175.510 -0.014 0.000 1.023 173 N CA 1.829 54.937 53.050 0.096 0.000 0.857 173 N CB -0.387 38.167 38.487 0.112 0.000 1.013 173 N HN 0.703 nan 8.380 nan 0.000 0.426 174 E N 0.242 120.446 120.200 0.007 0.000 2.077 174 E HA -0.182 4.168 4.350 0.001 0.000 0.193 174 E C 1.521 178.103 176.600 -0.029 0.000 0.989 174 E CA 1.033 57.433 56.400 0.001 0.000 0.800 174 E CB 0.100 29.818 29.700 0.031 0.000 0.746 174 E HN 0.328 nan 8.360 nan 0.000 0.452 175 E N 0.607 120.780 120.200 -0.046 0.000 2.072 175 E HA -0.169 4.182 4.350 0.001 0.000 0.191 175 E C 2.180 178.635 176.600 -0.242 0.000 0.985 175 E CA 0.576 56.944 56.400 -0.054 0.000 0.801 175 E CB -0.190 29.528 29.700 0.030 0.000 0.750 175 E HN 0.388 nan 8.360 nan 0.000 0.452 176 I N 2.105 122.488 120.570 -0.311 0.000 2.208 176 I HA -0.254 3.917 4.170 0.001 0.000 0.245 176 I C 1.887 177.861 176.117 -0.238 0.000 1.097 176 I CA 1.086 62.198 61.300 -0.314 0.000 1.363 176 I CB -1.170 36.661 38.000 -0.282 0.000 1.051 176 I HN 0.127 nan 8.210 nan 0.000 0.413 177 N N 1.024 119.628 118.700 -0.161 0.000 2.244 177 N HA -0.160 4.580 4.740 0.001 0.000 0.183 177 N C 1.762 177.191 175.510 -0.134 0.000 1.016 177 N CA 1.008 53.987 53.050 -0.119 0.000 0.866 177 N CB -0.036 38.414 38.487 -0.063 0.000 0.980 177 N HN 0.477 nan 8.380 nan 0.000 0.430 178 K N 0.846 121.154 120.400 -0.153 0.000 2.057 178 K HA -0.009 4.312 4.320 0.001 0.000 0.207 178 K C 2.129 178.535 176.600 -0.322 0.000 1.049 178 K CA 0.777 56.977 56.287 -0.145 0.000 0.931 178 K CB -0.071 32.427 32.500 -0.003 0.000 0.714 178 K HN 0.136 nan 8.250 nan 0.000 0.440 179 I N 1.278 121.490 120.570 -0.597 0.000 2.226 179 I HA -0.295 3.875 4.170 0.001 0.000 0.245 179 I C 2.201 178.100 176.117 -0.363 0.000 1.100 179 I CA 1.231 62.173 61.300 -0.596 0.000 1.374 179 I CB -0.257 37.369 38.000 -0.624 0.000 1.057 179 I HN 0.123 nan 8.210 nan 0.000 0.413 180 L N 0.177 121.231 121.223 -0.282 0.000 2.083 180 L HA -0.236 4.105 4.340 0.001 0.000 0.209 180 L C 2.083 178.871 176.870 -0.136 0.000 1.083 180 L CA 1.151 55.870 54.840 -0.202 0.000 0.752 180 L CB -0.662 41.305 42.059 -0.154 0.000 0.899 180 L HN 0.266 nan 8.230 nan 0.000 0.433 181 D N 0.100 120.436 120.400 -0.107 0.000 2.144 181 D HA -0.145 4.495 4.640 0.001 0.000 0.199 181 D C 2.191 178.480 176.300 -0.018 0.000 0.984 181 D CA 1.435 55.406 54.000 -0.048 0.000 0.834 181 D CB 0.062 40.850 40.800 -0.020 0.000 0.955 181 D HN 0.329 nan 8.370 nan 0.000 0.465 182 A N 0.580 123.395 122.820 -0.008 0.000 1.897 182 A HA -0.068 4.253 4.320 0.001 0.000 0.215 182 A C 2.345 179.959 177.584 0.049 0.000 1.181 182 A CA 0.597 52.683 52.037 0.081 0.000 0.620 182 A CB -0.615 18.529 19.000 0.241 0.000 0.821 182 A HN 0.167 nan 8.150 nan 0.000 0.443 183 I N 1.311 121.833 120.570 -0.081 0.000 2.264 183 I HA -0.317 3.854 4.170 0.001 0.000 0.248 183 I C 2.242 178.334 176.117 -0.041 0.000 1.111 183 I CA 1.731 62.957 61.300 -0.123 0.000 1.382 183 I CB -0.578 37.259 38.000 -0.271 0.000 1.060 183 I HN 0.661 nan 8.210 nan 0.000 0.418 184 N N 0.986 119.663 118.700 -0.038 0.000 2.512 184 N HA -0.124 4.616 4.740 0.001 0.000 0.183 184 N C 1.774 177.299 175.510 0.025 0.000 1.073 184 N CA 0.301 53.341 53.050 -0.017 0.000 0.911 184 N CB -0.089 38.378 38.487 -0.033 0.000 0.964 184 N HN 0.369 nan 8.380 nan 0.000 0.447 185 R N -0.778 119.751 120.500 0.047 0.000 2.300 185 R HA 0.061 4.401 4.340 0.001 0.000 0.199 185 R C 1.220 177.569 176.300 0.083 0.000 0.920 185 R CA 0.004 56.131 56.100 0.045 0.000 1.046 185 R CB -0.240 30.072 30.300 0.020 0.000 0.984 185 R HN 0.174 nan 8.270 nan 0.000 0.493 186 F N 2.616 122.538 119.950 -0.046 0.000 2.065 186 F HA -0.288 4.239 4.527 0.001 0.000 0.298 186 F C 2.376 178.176 175.800 0.000 0.000 1.112 186 F CA 2.146 60.119 58.000 -0.044 0.000 1.212 186 F CB -0.113 38.824 39.000 -0.105 0.000 0.975 186 F HN -0.066 nan 8.300 nan 0.000 0.476 187 E N 0.435 120.817 120.200 0.303 0.000 2.058 187 E HA -0.196 4.154 4.350 0.001 0.000 0.194 187 E C 2.168 178.839 176.600 0.120 0.000 0.997 187 E CA 1.643 58.154 56.400 0.184 0.000 0.801 187 E CB -0.646 29.108 29.700 0.090 0.000 0.746 187 E HN 0.403 nan 8.360 nan 0.000 0.450 188 A N 0.066 122.927 122.820 0.069 0.000 1.908 188 A HA -0.161 4.160 4.320 0.001 0.000 0.218 188 A C 2.517 180.107 177.584 0.010 0.000 1.181 188 A CA 1.748 53.806 52.037 0.035 0.000 0.627 188 A CB -0.834 18.173 19.000 0.011 0.000 0.818 188 A HN 0.219 nan 8.150 nan 0.000 0.445 189 V N -1.536 118.357 119.914 -0.035 0.000 2.343 189 V HA -0.277 3.843 4.120 0.001 0.000 0.247 189 V C 2.322 178.365 176.094 -0.084 0.000 1.051 189 V CA 2.085 64.319 62.300 -0.110 0.000 1.036 189 V CB -1.030 30.674 31.823 -0.197 0.000 0.654 189 V HN 0.701 nan 8.190 nan 0.000 0.451 190 Y N 1.241 121.430 120.300 -0.186 0.000 2.128 190 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 190 Y C 2.532 178.413 175.900 -0.031 0.000 1.154 190 Y CA 2.019 60.046 58.100 -0.122 0.000 1.149 190 Y CB -0.213 38.203 38.460 -0.073 0.000 0.976 190 Y HN 0.164 nan 8.280 nan 0.000 0.505 191 K N -0.152 120.382 120.400 0.224 0.000 2.032 191 K HA -0.188 4.132 4.320 0.001 0.000 0.209 191 K C 2.062 178.694 176.600 0.055 0.000 1.048 191 K CA 1.932 58.308 56.287 0.147 0.000 0.927 191 K CB -0.405 32.166 32.500 0.119 0.000 0.712 191 K HN 0.343 nan 8.250 nan 0.000 0.441 192 L N 0.637 121.872 121.223 0.020 0.000 2.093 192 L HA -0.175 4.166 4.340 0.001 0.000 0.208 192 L C 2.396 179.283 176.870 0.028 0.000 1.085 192 L CA 0.946 55.792 54.840 0.009 0.000 0.755 192 L CB -0.367 41.670 42.059 -0.036 0.000 0.904 192 L HN 0.113 nan 8.230 nan 0.000 0.435 193 S N -0.152 115.530 115.700 -0.030 0.000 2.359 193 S HA -0.271 4.199 4.470 0.001 0.000 0.224 193 S C 1.976 176.647 174.600 0.118 0.000 1.035 193 S CA 1.648 59.870 58.200 0.038 0.000 1.018 193 S CB -0.237 62.895 63.200 -0.113 0.000 0.876 193 S HN 0.326 nan 8.310 nan 0.000 0.448 194 K N 0.936 121.310 120.400 -0.042 0.000 2.103 194 K HA -0.159 4.162 4.320 0.001 0.000 0.207 194 K C 2.280 178.902 176.600 0.037 0.000 1.048 194 K CA 1.349 57.611 56.287 -0.041 0.000 0.930 194 K CB -0.108 32.357 32.500 -0.059 0.000 0.716 194 K HN 0.404 nan 8.250 nan 0.000 0.444 195 Q N -0.890 118.957 119.800 0.077 0.000 2.079 195 Q HA -0.194 4.147 4.340 0.001 0.000 0.200 195 Q C 1.784 177.869 176.000 0.142 0.000 0.974 195 Q CA 1.721 57.578 55.803 0.090 0.000 0.840 195 Q CB -0.275 28.517 28.738 0.090 0.000 0.898 195 Q HN 0.500 nan 8.270 nan 0.000 0.430 196 W N 1.498 122.787 121.300 -0.019 0.000 2.358 196 W HA -0.175 4.486 4.660 0.001 0.000 0.303 196 W C 1.523 178.040 176.519 -0.005 0.000 1.208 196 W CA 1.282 58.629 57.345 0.003 0.000 1.274 196 W CB -0.207 29.257 29.460 0.006 0.000 1.138 196 W HN 0.002 nan 8.180 nan 0.000 0.515 197 I N 0.660 121.148 120.570 -0.136 0.000 2.179 197 I HA -0.304 3.867 4.170 0.001 0.000 0.242 197 I C 2.436 178.410 176.117 -0.238 0.000 1.088 197 I CA 2.065 63.146 61.300 -0.365 0.000 1.357 197 I CB -0.712 37.174 38.000 -0.190 0.000 1.051 197 I HN 0.012 nan 8.210 nan 0.000 0.409 198 E N 1.296 121.432 120.200 -0.107 0.000 2.077 198 E HA -0.260 4.090 4.350 0.001 0.000 0.193 198 E C 2.235 178.795 176.600 -0.066 0.000 0.989 198 E CA 1.447 57.807 56.400 -0.066 0.000 0.800 198 E CB -0.179 29.509 29.700 -0.020 0.000 0.746 198 E HN 0.214 nan 8.360 nan 0.000 0.452 199 R N -0.236 120.230 120.500 -0.055 0.000 2.115 199 R HA 0.012 4.352 4.340 0.001 0.000 0.230 199 R C 0.728 176.990 176.300 -0.064 0.000 1.111 199 R CA 1.447 57.529 56.100 -0.030 0.000 0.976 199 R CB 0.018 30.333 30.300 0.026 0.000 0.870 199 R HN 0.133 nan 8.270 nan 0.000 0.445 200 N N 0.580 119.178 118.700 -0.170 0.000 2.273 200 N HA -0.028 4.713 4.740 0.001 0.000 0.231 200 N C 0.447 175.854 175.510 -0.173 0.000 1.134 200 N CA 0.019 52.971 53.050 -0.164 0.000 0.856 200 N CB 0.783 39.070 38.487 -0.333 0.000 1.068 200 N HN 0.246 nan 8.380 nan 0.000 0.510 201 K N 1.725 122.043 120.400 -0.136 0.000 2.044 201 K HA -0.201 4.119 4.320 0.001 0.000 0.210 201 K C 1.733 178.290 176.600 -0.071 0.000 1.049 201 K CA 1.417 57.636 56.287 -0.112 0.000 0.927 201 K CB 0.177 32.633 32.500 -0.074 0.000 0.713 201 K HN 0.200 nan 8.250 nan 0.000 0.443 202 E N 0.662 120.838 120.200 -0.039 0.000 2.023 202 E HA -0.234 4.116 4.350 0.001 0.000 0.196 202 E C 1.846 178.446 176.600 -0.000 0.000 1.003 202 E CA 1.587 57.979 56.400 -0.014 0.000 0.809 202 E CB 0.080 29.779 29.700 -0.002 0.000 0.755 202 E HN 0.235 nan 8.360 nan 0.000 0.449 203 K N 0.146 120.561 120.400 0.025 0.000 2.063 203 K HA -0.150 4.171 4.320 0.001 0.000 0.208 203 K C 2.334 178.955 176.600 0.034 0.000 1.048 203 K CA 1.377 57.710 56.287 0.076 0.000 0.928 203 K CB -0.169 32.461 32.500 0.217 0.000 0.713 203 K HN 0.241 nan 8.250 nan 0.000 0.442 204 L N 0.457 121.644 121.223 -0.060 0.000 2.056 204 L HA -0.174 4.167 4.340 0.001 0.000 0.207 204 L C 2.355 179.202 176.870 -0.039 0.000 1.078 204 L CA 0.812 55.593 54.840 -0.099 0.000 0.749 204 L CB -0.516 41.415 42.059 -0.212 0.000 0.901 204 L HN -0.030 nan 8.230 nan 0.000 0.433 205 V N 0.151 120.044 119.914 -0.036 0.000 2.407 205 V HA -0.247 3.874 4.120 0.001 0.000 0.248 205 V C 1.815 177.910 176.094 0.002 0.000 1.055 205 V CA 1.650 63.940 62.300 -0.017 0.000 1.049 205 V CB -0.629 31.183 31.823 -0.019 0.000 0.662 205 V HN 0.503 nan 8.190 nan 0.000 0.455 206 N N -0.093 118.613 118.700 0.010 0.000 2.461 206 N HA 0.025 4.765 4.740 0.001 0.000 0.188 206 N C 0.664 176.195 175.510 0.034 0.000 1.134 206 N CA 0.128 53.191 53.050 0.021 0.000 0.878 206 N CB -0.117 38.384 38.487 0.024 0.000 0.972 206 N HN 0.351 nan 8.380 nan 0.000 0.456 207 S N 0.849 116.573 115.700 0.040 0.000 2.626 207 S HA -0.016 4.454 4.470 0.001 0.000 0.303 207 S C 1.271 175.903 174.600 0.054 0.000 1.256 207 S CA 0.384 58.621 58.200 0.061 0.000 1.069 207 S CB 0.996 64.242 63.200 0.077 0.000 0.807 207 S HN 0.271 nan 8.310 nan 0.000 0.500 208 K N 1.445 121.880 120.400 0.058 0.000 2.306 208 K HA 0.090 4.411 4.320 0.001 0.000 0.200 208 K C -0.042 176.594 176.600 0.059 0.000 1.083 208 K CA 0.464 56.781 56.287 0.049 0.000 0.959 208 K CB 0.339 32.864 32.500 0.042 0.000 0.994 208 K HN 0.798 nan 8.250 nan 0.000 0.492 209 E N 0.332 120.579 120.200 0.078 0.000 2.354 209 E HA 0.420 4.770 4.350 0.001 0.000 0.283 209 E C -1.266 175.410 176.600 0.128 0.000 0.938 209 E CA -0.575 55.882 56.400 0.094 0.000 0.777 209 E CB 1.237 30.986 29.700 0.082 0.000 1.222 209 E HN -0.028 nan 8.360 nan 0.000 0.423 210 I N 1.664 122.330 120.570 0.160 0.000 2.689 210 I HA 0.601 4.772 4.170 0.001 0.000 0.299 210 I C -0.282 175.988 176.117 0.254 0.000 1.059 210 I CA -1.060 60.371 61.300 0.218 0.000 1.055 210 I CB 2.073 40.245 38.000 0.287 0.000 1.243 210 I HN 0.380 nan 8.210 nan 0.000 0.425 211 R N 5.320 125.998 120.500 0.296 0.000 2.628 211 R HA 0.707 5.048 4.340 0.001 0.000 0.288 211 R C -1.349 175.166 176.300 0.359 0.000 0.980 211 R CA -0.823 55.504 56.100 0.378 0.000 0.891 211 R CB 2.724 33.298 30.300 0.457 0.000 1.188 211 R HN 0.501 nan 8.270 nan 0.000 0.450 212 I N 4.012 124.793 120.570 0.351 0.000 2.404 212 I HA 0.432 4.602 4.170 0.001 0.000 0.293 212 I C -0.252 176.021 176.117 0.259 0.000 0.992 212 I CA -0.727 60.749 61.300 0.293 0.000 1.149 212 I CB 1.781 39.900 38.000 0.198 0.000 1.315 212 I HN 0.387 nan 8.210 nan 0.000 0.446 213 I N 5.062 125.727 120.570 0.157 0.000 2.389 213 I HA 0.555 4.726 4.170 0.001 0.000 0.288 213 I C 0.389 176.588 176.117 0.135 0.000 0.999 213 I CA -0.281 61.080 61.300 0.103 0.000 1.129 213 I CB 1.732 39.635 38.000 -0.161 0.000 1.288 213 I HN 0.652 nan 8.210 nan 0.000 0.444 214 G N 3.903 112.802 108.800 0.165 0.000 2.600 214 G HA2 0.334 4.294 3.960 0.001 0.000 0.303 214 G HA3 0.334 4.294 3.960 0.001 0.000 0.303 214 G C -1.332 173.664 174.900 0.159 0.000 1.253 214 G CA -0.421 44.741 45.100 0.103 0.000 0.974 214 G HN 0.593 nan 8.290 nan 0.000 0.483 215 H N -0.133 118.926 119.070 -0.019 0.000 2.547 215 H HA 0.149 4.706 4.556 0.001 0.000 0.362 215 H C 1.862 177.200 175.328 0.016 0.000 1.181 215 H CA 0.435 56.471 56.048 -0.020 0.000 1.376 215 H CB 1.737 31.432 29.762 -0.112 0.000 1.488 215 H HN 0.477 nan 8.280 nan 0.000 0.583 216 S N 2.322 117.739 115.700 -0.471 0.000 2.400 216 S HA -0.184 4.287 4.470 0.001 0.000 0.232 216 S C 1.123 175.756 174.600 0.056 0.000 1.025 216 S CA 1.489 59.577 58.200 -0.186 0.000 0.993 216 S CB -0.021 63.006 63.200 -0.289 0.000 0.808 216 S HN 0.650 nan 8.310 nan 0.000 0.478 217 D N 2.191 122.744 120.400 0.255 0.000 2.263 217 D HA -0.009 4.632 4.640 0.001 0.000 0.208 217 D C 1.425 177.772 176.300 0.079 0.000 0.971 217 D CA 1.186 55.282 54.000 0.159 0.000 0.867 217 D CB -0.255 40.599 40.800 0.090 0.000 0.929 217 D HN 0.817 nan 8.370 nan 0.000 0.492 218 I N -3.064 117.548 120.570 0.069 0.000 3.707 218 I HA 0.213 4.383 4.170 0.001 0.000 0.330 218 I C 1.257 177.398 176.117 0.039 0.000 1.572 218 I CA -0.696 60.604 61.300 0.001 0.000 1.104 218 I CB 0.052 37.971 38.000 -0.135 0.000 1.240 218 I HN -0.290 nan 8.210 nan 0.000 0.475 219 Y N 2.806 123.084 120.300 -0.036 0.000 2.128 219 Y HA -0.059 4.491 4.550 0.001 0.000 0.284 219 Y C 2.268 178.128 175.900 -0.066 0.000 1.154 219 Y CA 1.883 59.959 58.100 -0.041 0.000 1.149 219 Y CB -0.498 37.946 38.460 -0.027 0.000 0.976 219 Y HN 0.286 nan 8.280 nan 0.000 0.505 220 G N -0.190 108.505 108.800 -0.175 0.000 2.446 220 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 220 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 220 G C 1.405 176.174 174.900 -0.219 0.000 1.168 220 G CA 1.140 46.094 45.100 -0.244 0.000 0.771 220 G HN 0.394 nan 8.290 nan 0.000 0.551 221 D N 0.180 120.535 120.400 -0.075 0.000 2.178 221 D HA -0.072 4.569 4.640 0.001 0.000 0.201 221 D C 2.692 178.893 176.300 -0.164 0.000 0.980 221 D CA 1.380 55.355 54.000 -0.041 0.000 0.842 221 D CB -0.441 40.382 40.800 0.037 0.000 0.948 221 D HN 0.241 nan 8.370 nan 0.000 0.472 222 T N 1.117 115.558 114.554 -0.189 0.000 2.737 222 T HA -0.052 4.298 4.350 0.001 0.000 0.265 222 T C 2.250 176.778 174.700 -0.287 0.000 1.038 222 T CA 0.507 62.503 62.100 -0.172 0.000 1.144 222 T CB -0.217 68.607 68.868 -0.073 0.000 0.866 222 T HN 0.137 nan 8.240 nan 0.000 0.434 223 L N 0.721 121.644 121.223 -0.500 0.000 2.083 223 L HA -0.099 4.242 4.340 0.001 0.000 0.209 223 L C 2.807 179.213 176.870 -0.772 0.000 1.083 223 L CA 1.327 55.772 54.840 -0.659 0.000 0.752 223 L CB -0.492 41.027 42.059 -0.899 0.000 0.899 223 L HN 0.243 nan 8.230 nan 0.000 0.433 224 E N 0.703 120.427 120.200 -0.793 0.000 2.072 224 E HA -0.177 4.174 4.350 0.001 0.000 0.191 224 E C 2.122 178.529 176.600 -0.322 0.000 0.985 224 E CA 1.498 57.569 56.400 -0.547 0.000 0.801 224 E CB -0.115 29.146 29.700 -0.732 0.000 0.750 224 E HN 0.330 nan 8.360 nan 0.000 0.452 225 A N 0.978 123.639 122.820 -0.264 0.000 1.908 225 A HA -0.087 4.234 4.320 0.001 0.000 0.218 225 A C 2.475 179.984 177.584 -0.125 0.000 1.181 225 A CA 2.343 54.282 52.037 -0.162 0.000 0.627 225 A CB -1.146 17.781 19.000 -0.121 0.000 0.818 225 A HN 0.409 nan 8.150 nan 0.000 0.445 226 A N -0.569 122.175 122.820 -0.127 0.000 1.877 226 A HA -0.027 4.294 4.320 0.001 0.000 0.216 226 A C 2.149 179.702 177.584 -0.051 0.000 1.186 226 A CA 1.758 53.754 52.037 -0.069 0.000 0.620 226 A CB -0.667 18.282 19.000 -0.084 0.000 0.822 226 A HN 0.745 nan 8.150 nan 0.000 0.443 227 L N -0.447 120.740 121.223 -0.059 0.000 2.046 227 L HA -0.130 4.211 4.340 0.001 0.000 0.208 227 L C 2.093 178.957 176.870 -0.011 0.000 1.077 227 L CA 2.083 56.926 54.840 0.006 0.000 0.747 227 L CB -0.441 41.683 42.059 0.109 0.000 0.896 227 L HN 0.160 nan 8.230 nan 0.000 0.432 228 K N -0.410 119.965 120.400 -0.042 0.000 2.097 228 K HA -0.062 4.259 4.320 0.001 0.000 0.205 228 K C 2.201 178.789 176.600 -0.021 0.000 1.050 228 K CA 1.382 57.649 56.287 -0.033 0.000 0.938 228 K CB -0.530 31.939 32.500 -0.051 0.000 0.718 228 K HN 0.385 nan 8.250 nan 0.000 0.442 229 L N 0.803 122.008 121.223 -0.030 0.000 2.046 229 L HA -0.153 4.188 4.340 0.001 0.000 0.208 229 L C 2.561 179.434 176.870 0.005 0.000 1.077 229 L CA 0.748 55.580 54.840 -0.013 0.000 0.747 229 L CB -0.431 41.623 42.059 -0.009 0.000 0.896 229 L HN 0.119 nan 8.230 nan 0.000 0.432 230 L N -0.126 121.101 121.223 0.006 0.000 2.012 230 L HA -0.274 4.067 4.340 0.001 0.000 0.210 230 L C 2.462 179.330 176.870 -0.003 0.000 1.073 230 L CA 1.706 56.550 54.840 0.007 0.000 0.748 230 L CB -0.191 41.871 42.059 0.005 0.000 0.891 230 L HN 0.274 nan 8.230 nan 0.000 0.431 231 E N -0.615 119.581 120.200 -0.006 0.000 2.204 231 E HA -0.110 4.240 4.350 0.001 0.000 0.194 231 E C 0.818 177.416 176.600 -0.003 0.000 0.989 231 E CA 1.128 57.522 56.400 -0.009 0.000 0.824 231 E CB -0.089 29.610 29.700 -0.002 0.000 0.756 231 E HN 0.676 nan 8.360 nan 0.000 0.477 235 I N -3.986 116.593 120.570 0.016 0.000 3.279 235 I HA 0.739 4.910 4.170 0.001 0.000 0.315 235 I C -2.684 173.453 176.117 0.033 0.000 1.187 235 I CA -3.169 58.147 61.300 0.026 0.000 0.953 235 I CB 2.005 40.029 38.000 0.040 0.000 1.279 235 I HN -0.231 nan 8.210 nan 0.000 0.465 236 P HA 0.283 nan 4.420 nan 0.000 0.267 236 P C -1.117 176.229 177.300 0.077 0.000 1.209 236 P CA 0.012 63.143 63.100 0.052 0.000 0.763 236 P CB 0.800 32.534 31.700 0.056 0.000 0.816 237 V N 3.566 123.522 119.914 0.070 0.000 2.668 237 V HA 0.497 4.618 4.120 0.001 0.000 0.304 237 V C -0.227 175.903 176.094 0.060 0.000 1.071 237 V CA -0.389 61.964 62.300 0.088 0.000 0.894 237 V CB 2.334 34.201 31.823 0.074 0.000 1.008 237 V HN 0.447 nan 8.190 nan 0.000 0.425 238 T N 2.597 117.202 114.554 0.084 0.000 2.912 238 T HA 0.724 5.075 4.350 0.001 0.000 0.299 238 T C 0.110 174.742 174.700 -0.114 0.000 1.052 238 T CA -0.506 61.560 62.100 -0.056 0.000 0.996 238 T CB 2.064 70.889 68.868 -0.072 0.000 1.070 238 T HN 1.009 nan 8.240 nan 0.000 0.465 239 G N 1.075 109.702 108.800 -0.287 0.000 2.400 239 G HA2 0.685 4.645 3.960 0.001 0.000 0.333 239 G HA3 0.685 4.645 3.960 0.001 0.000 0.333 239 G C -1.828 172.860 174.900 -0.354 0.000 1.143 239 G CA -0.472 44.522 45.100 -0.178 0.000 0.914 239 G HN 0.582 nan 8.290 nan 0.000 0.480 240 Y N -0.253 120.172 120.300 0.208 0.000 2.504 240 Y HA 0.365 4.915 4.550 0.001 0.000 0.344 240 Y C 0.217 176.285 175.900 0.280 0.000 1.023 240 Y CA -1.079 57.193 58.100 0.287 0.000 1.020 240 Y CB 2.065 40.724 38.460 0.332 0.000 1.282 240 Y HN 0.493 nan 8.280 nan 0.000 0.454 241 E N 2.041 122.498 120.200 0.429 0.000 2.390 241 E HA 0.007 4.358 4.350 0.001 0.000 0.261 241 E C 0.371 177.140 176.600 0.282 0.000 1.076 241 E CA -0.024 56.529 56.400 0.255 0.000 0.905 241 E CB 0.696 30.379 29.700 -0.029 0.000 0.984 241 E HN 0.732 nan 8.360 nan 0.000 0.427 242 F N 3.346 123.351 119.950 0.091 0.000 2.065 242 F HA -0.244 4.284 4.527 0.001 0.000 0.298 242 F C 2.056 177.952 175.800 0.159 0.000 1.112 242 F CA 1.955 60.014 58.000 0.097 0.000 1.212 242 F CB 0.169 39.190 39.000 0.034 0.000 0.975 242 F HN 0.550 nan 8.300 nan 0.000 0.476 243 E N 0.523 120.936 120.200 0.356 0.000 2.085 243 E HA -0.267 4.083 4.350 0.001 0.000 0.194 243 E C 2.126 178.890 176.600 0.274 0.000 0.994 243 E CA 1.770 58.341 56.400 0.286 0.000 0.801 243 E CB -0.503 29.326 29.700 0.215 0.000 0.743 243 E HN 0.772 nan 8.360 nan 0.000 0.453 244 E N -0.278 120.049 120.200 0.212 0.000 2.153 244 E HA -0.184 4.167 4.350 0.001 0.000 0.194 244 E C 2.103 178.841 176.600 0.229 0.000 0.988 244 E CA 0.869 57.395 56.400 0.209 0.000 0.811 244 E CB -0.703 29.102 29.700 0.175 0.000 0.746 244 E HN 0.207 nan 8.360 nan 0.000 0.466 245 F N 1.846 121.821 119.950 0.042 0.000 2.171 245 F HA -0.077 4.451 4.527 0.001 0.000 0.300 245 F C 1.951 177.723 175.800 -0.047 0.000 1.090 245 F CA 1.440 59.361 58.000 -0.130 0.000 1.293 245 F CB 0.009 38.878 39.000 -0.217 0.000 1.013 245 F HN -0.054 nan 8.300 nan 0.000 0.486 246 I N -0.562 120.096 120.570 0.147 0.000 2.361 246 I HA -0.283 3.887 4.170 0.001 0.000 0.251 246 I C 0.897 177.044 176.117 0.050 0.000 1.133 246 I CA 0.903 62.252 61.300 0.081 0.000 1.413 246 I CB -0.657 37.354 38.000 0.019 0.000 1.073 246 I HN 0.067 nan 8.210 nan 0.000 0.424 247 H N 1.504 120.598 119.070 0.040 0.000 3.268 247 H HA 0.152 4.708 4.556 0.001 0.000 0.213 247 H C 1.242 176.527 175.328 -0.072 0.000 1.858 247 H CA 0.784 56.847 56.048 0.025 0.000 1.386 247 H CB -0.242 29.535 29.762 0.026 0.000 1.734 247 H HN 0.514 nan 8.280 nan 0.000 0.612 248 G N 0.905 109.645 108.800 -0.100 0.000 2.232 248 G HA2 -0.263 3.697 3.960 0.001 0.000 0.226 248 G HA3 -0.263 3.697 3.960 0.001 0.000 0.226 248 G C 1.204 175.693 174.900 -0.685 0.000 0.996 248 G CA 0.113 44.960 45.100 -0.423 0.000 0.626 248 G HN 0.409 nan 8.290 nan 0.000 0.509 249 I N 1.576 121.740 120.570 -0.676 0.000 2.394 249 I HA -0.064 4.107 4.170 0.001 0.000 0.251 249 I C 2.679 178.256 176.117 -0.900 0.000 1.136 249 I CA 1.744 62.527 61.300 -0.863 0.000 1.425 249 I CB -1.737 35.488 38.000 -1.290 0.000 1.079 249 I HN 0.617 nan 8.210 nan 0.000 0.425 250 Y N 1.746 121.555 120.300 -0.819 0.000 2.298 250 Y HA -0.218 4.333 4.550 0.001 0.000 0.287 250 Y C 1.961 177.740 175.900 -0.202 0.000 1.164 250 Y CA 1.447 59.368 58.100 -0.299 0.000 1.229 250 Y CB -2.025 36.454 38.460 0.031 0.000 0.977 250 Y HN 0.174 nan 8.280 nan 0.000 0.538 251 N N 0.936 119.122 118.700 -0.857 0.000 2.205 251 N HA -0.124 4.617 4.740 0.001 0.000 0.186 251 N C 1.651 176.951 175.510 -0.350 0.000 1.015 251 N CA 1.397 54.107 53.050 -0.566 0.000 0.862 251 N CB -0.288 37.858 38.487 -0.567 0.000 0.986 251 N HN 0.587 nan 8.380 nan 0.000 0.429 252 A N 0.086 122.732 122.820 -0.290 0.000 2.307 252 A HA 0.159 4.480 4.320 0.001 0.000 0.218 252 A C 0.147 177.671 177.584 -0.100 0.000 1.228 252 A CA -0.119 51.814 52.037 -0.174 0.000 0.857 252 A CB 0.066 18.990 19.000 -0.127 0.000 0.897 252 A HN 0.052 nan 8.150 nan 0.000 0.495 253 I N 2.037 122.557 120.570 -0.082 0.000 2.441 253 I HA 0.209 4.380 4.170 0.001 0.000 0.287 253 I C -0.029 176.059 176.117 -0.047 0.000 1.049 253 I CA -0.064 61.269 61.300 0.055 0.000 1.381 253 I CB 0.017 38.215 38.000 0.329 0.000 1.409 253 I HN 0.580 nan 8.210 nan 0.000 0.523 254 N N 2.013 120.726 118.700 0.021 0.000 3.157 254 N HA 0.236 4.977 4.740 0.001 0.000 0.291 254 N C 0.384 175.929 175.510 0.059 0.000 1.515 254 N CA -0.428 52.619 53.050 -0.005 0.000 0.807 254 N CB 0.557 39.017 38.487 -0.045 0.000 1.672 254 N HN 0.314 nan 8.380 nan 0.000 0.592 255 S N -1.892 113.835 115.700 0.045 0.000 2.474 255 S HA -0.084 4.387 4.470 0.001 0.000 0.235 255 S C 0.243 174.869 174.600 0.043 0.000 0.997 255 S CA 0.929 59.162 58.200 0.056 0.000 0.949 255 S CB -0.468 62.758 63.200 0.043 0.000 0.766 255 S HN 0.548 nan 8.310 nan 0.000 0.517 256 D N 1.544 121.966 120.400 0.037 0.000 2.340 256 D HA 0.234 4.875 4.640 0.001 0.000 0.220 256 D C -0.121 176.210 176.300 0.053 0.000 1.039 256 D CA 0.163 54.186 54.000 0.038 0.000 0.866 256 D CB 0.300 41.117 40.800 0.029 0.000 0.913 256 D HN 0.340 nan 8.370 nan 0.000 0.523 257 S N -0.020 115.720 115.700 0.065 0.000 2.565 257 S HA 0.325 4.796 4.470 0.001 0.000 0.274 257 S C 0.362 175.008 174.600 0.076 0.000 1.309 257 S CA -0.241 58.010 58.200 0.085 0.000 1.043 257 S CB 1.586 64.854 63.200 0.114 0.000 0.939 257 S HN -0.039 nan 8.310 nan 0.000 0.504 258 T N 3.373 117.978 114.554 0.084 0.000 2.794 258 T HA 0.591 4.941 4.350 0.001 0.000 0.280 258 T C -0.313 174.407 174.700 0.033 0.000 0.987 258 T CA -0.337 61.795 62.100 0.054 0.000 0.993 258 T CB 0.345 69.258 68.868 0.075 0.000 0.939 258 T HN 0.413 nan 8.240 nan 0.000 0.449 259 I N 3.084 123.621 120.570 -0.056 0.000 2.499 259 I HA 0.441 4.612 4.170 0.001 0.000 0.288 259 I C -1.204 174.842 176.117 -0.118 0.000 1.048 259 I CA -0.789 60.497 61.300 -0.024 0.000 1.062 259 I CB 1.689 39.682 38.000 -0.012 0.000 1.238 259 I HN 0.511 nan 8.210 nan 0.000 0.426 260 F N 6.478 126.564 119.950 0.228 0.000 2.411 260 F HA 0.534 5.061 4.527 0.001 0.000 0.352 260 F C 0.136 176.023 175.800 0.146 0.000 1.123 260 F CA -0.509 57.641 58.000 0.249 0.000 1.044 260 F CB 1.305 40.438 39.000 0.223 0.000 1.135 260 F HN 0.148 nan 8.300 nan 0.000 0.461 261 I N 5.233 125.979 120.570 0.293 0.000 2.330 261 I HA 0.262 4.432 4.170 0.001 0.000 0.289 261 I C -0.703 175.529 176.117 0.193 0.000 1.001 261 I CA -0.538 60.870 61.300 0.181 0.000 1.193 261 I CB 1.262 39.332 38.000 0.116 0.000 1.345 261 I HN 0.392 nan 8.210 nan 0.000 0.461 262 L N 5.877 127.173 121.223 0.121 0.000 2.302 262 L HA 0.254 4.595 4.340 0.001 0.000 0.285 262 L C -0.236 176.595 176.870 -0.066 0.000 1.090 262 L CA -0.289 54.560 54.840 0.016 0.000 0.866 262 L CB 0.257 42.186 42.059 -0.218 0.000 1.244 262 L HN 0.536 nan 8.230 nan 0.000 0.435 263 D N 1.820 122.291 120.400 0.118 0.000 2.428 263 D HA 0.069 4.710 4.640 0.001 0.000 0.221 263 D C 1.278 177.668 176.300 0.150 0.000 1.123 263 D CA -0.344 53.710 54.000 0.091 0.000 0.869 263 D CB 1.313 42.171 40.800 0.098 0.000 1.032 263 D HN 0.526 nan 8.370 nan 0.000 0.506 264 T N 0.651 115.191 114.554 -0.023 0.000 3.148 264 T HA 0.240 4.591 4.350 0.001 0.000 0.253 264 T C 1.550 176.213 174.700 -0.062 0.000 1.134 264 T CA 0.321 62.416 62.100 -0.009 0.000 1.051 264 T CB -0.111 68.623 68.868 -0.223 0.000 0.959 264 T HN 0.573 nan 8.240 nan 0.000 0.525 265 G N 1.628 110.387 108.800 -0.069 0.000 2.179 265 G HA2 -0.287 3.673 3.960 0.001 0.000 0.260 265 G HA3 -0.287 3.673 3.960 0.001 0.000 0.260 265 G C 0.693 175.515 174.900 -0.130 0.000 0.977 265 G CA 0.439 45.492 45.100 -0.078 0.000 0.641 265 G HN 0.580 nan 8.290 nan 0.000 0.533 266 K N -0.277 119.995 120.400 -0.214 0.000 2.374 266 K HA 0.229 4.550 4.320 0.001 0.000 0.196 266 K C 0.492 177.011 176.600 -0.134 0.000 1.023 266 K CA 0.315 56.474 56.287 -0.213 0.000 1.103 266 K CB 0.534 32.791 32.500 -0.404 0.000 0.848 266 K HN 0.267 nan 8.250 nan 0.000 0.528 267 E N 1.585 121.687 120.200 -0.162 0.000 2.149 267 E HA 0.121 4.471 4.350 0.001 0.000 0.255 267 E C -2.013 174.453 176.600 -0.223 0.000 0.888 267 E CA -2.633 53.617 56.400 -0.250 0.000 0.742 267 E CB 1.082 30.475 29.700 -0.511 0.000 1.164 267 E HN -0.149 nan 8.360 nan 0.000 0.422 268 P HA -0.100 nan 4.420 nan 0.000 0.223 268 P C 0.461 177.716 177.300 -0.076 0.000 1.151 268 P CA 0.661 63.705 63.100 -0.093 0.000 0.787 268 P CB 0.341 32.005 31.700 -0.060 0.000 0.788 269 R N -0.446 119.994 120.500 -0.100 0.000 2.323 269 R HA 0.069 4.409 4.340 0.001 0.000 0.198 269 R C 1.983 178.344 176.300 0.102 0.000 0.988 269 R CA 0.017 56.130 56.100 0.022 0.000 1.041 269 R CB -0.472 29.914 30.300 0.143 0.000 0.926 269 R HN 0.075 nan 8.270 nan 0.000 0.476 270 V N 0.506 120.410 119.914 -0.017 0.000 2.332 270 V HA -0.277 3.843 4.120 0.001 0.000 0.248 270 V C 2.027 178.168 176.094 0.079 0.000 1.055 270 V CA 2.223 64.579 62.300 0.095 0.000 1.038 270 V CB -0.478 31.351 31.823 0.011 0.000 0.651 270 V HN 0.373 nan 8.190 nan 0.000 0.450 271 T N -0.595 113.975 114.554 0.026 0.000 2.708 271 T HA -0.134 4.216 4.350 0.001 0.000 0.266 271 T C 1.073 175.772 174.700 -0.002 0.000 1.037 271 T CA 1.065 63.169 62.100 0.006 0.000 1.146 271 T CB -0.129 68.734 68.868 -0.008 0.000 0.865 271 T HN 0.495 nan 8.240 nan 0.000 0.435 275 D N 1.736 122.070 120.400 -0.110 0.000 2.097 275 D HA -0.099 4.542 4.640 0.001 0.000 0.195 275 D C 2.180 178.346 176.300 -0.223 0.000 0.989 275 D CA 1.541 55.460 54.000 -0.136 0.000 0.827 275 D CB -0.073 40.665 40.800 -0.103 0.000 0.966 275 D HN 0.159 nan 8.370 nan 0.000 0.456 276 V N 1.025 120.770 119.914 -0.282 0.000 2.295 276 V HA -0.209 3.912 4.120 0.001 0.000 0.246 276 V C 2.629 178.283 176.094 -0.733 0.000 1.049 276 V CA 1.216 63.214 62.300 -0.504 0.000 1.024 276 V CB -0.535 30.990 31.823 -0.496 0.000 0.648 276 V HN 0.190 nan 8.190 nan 0.000 0.447 277 L N -0.110 120.827 121.223 -0.476 0.000 2.141 277 L HA -0.121 4.220 4.340 0.001 0.000 0.209 277 L C 2.491 179.236 176.870 -0.209 0.000 1.094 277 L CA 1.398 56.043 54.840 -0.325 0.000 0.763 277 L CB -0.586 41.404 42.059 -0.115 0.000 0.908 277 L HN 0.288 nan 8.230 nan 0.000 0.437 278 S N 0.027 115.606 115.700 -0.201 0.000 2.474 278 S HA -0.065 4.406 4.470 0.001 0.000 0.235 278 S C 1.954 176.484 174.600 -0.117 0.000 0.997 278 S CA 0.943 59.062 58.200 -0.136 0.000 0.949 278 S CB -0.238 62.887 63.200 -0.126 0.000 0.766 278 S HN 0.609 nan 8.310 nan 0.000 0.517 279 G N -0.205 108.474 108.800 -0.202 0.000 2.511 279 G HA2 -0.096 3.865 3.960 0.001 0.000 0.217 279 G HA3 -0.096 3.865 3.960 0.001 0.000 0.217 279 G C 0.821 175.746 174.900 0.042 0.000 1.133 279 G CA 0.189 45.205 45.100 -0.140 0.000 0.792 279 G HN 0.488 nan 8.290 nan 0.000 0.539 280 W N -0.144 121.150 121.300 -0.009 0.000 2.808 280 W HA 0.394 5.054 4.660 0.001 0.000 0.266 280 W C 0.718 177.232 176.519 -0.009 0.000 1.247 280 W CA 0.121 57.466 57.345 -0.000 0.000 1.440 280 W CB -0.358 29.114 29.460 0.019 0.000 1.040 280 W HN 0.060 nan 8.180 nan 0.000 0.606 281 T N 0.076 114.733 114.554 0.173 0.000 2.956 281 T HA 0.226 4.576 4.350 0.001 0.000 0.312 281 T C 0.314 175.006 174.700 -0.014 0.000 1.151 281 T CA -0.332 61.813 62.100 0.076 0.000 1.024 281 T CB 1.932 70.848 68.868 0.081 0.000 1.140 281 T HN -0.252 nan 8.240 nan 0.000 0.473 282 E N 2.293 122.469 120.200 -0.039 0.000 2.489 282 E HA 0.100 4.451 4.350 0.001 0.000 0.193 282 E C 0.185 176.665 176.600 -0.200 0.000 1.057 282 E CA 0.160 56.502 56.400 -0.097 0.000 0.866 282 E CB 0.157 29.821 29.700 -0.060 0.000 0.916 282 E HN 0.474 nan 8.360 nan 0.000 0.500 283 N N 0.996 119.581 118.700 -0.191 0.000 2.714 283 N HA 0.084 4.825 4.740 0.001 0.000 0.298 283 N C -0.568 174.663 175.510 -0.465 0.000 1.298 283 N CA 0.017 52.882 53.050 -0.309 0.000 1.007 283 N CB 1.287 39.758 38.487 -0.027 0.000 1.318 283 N HN -0.141 nan 8.380 nan 0.000 0.516 284 V N 1.419 120.996 119.914 -0.562 0.000 2.370 284 V HA 0.450 4.570 4.120 0.001 0.000 0.279 284 V C -0.454 175.291 176.094 -0.580 0.000 1.029 284 V CA -0.514 61.543 62.300 -0.405 0.000 0.870 284 V CB 0.367 32.067 31.823 -0.206 0.000 0.984 284 V HN 0.093 nan 8.190 nan 0.000 0.451 285 F N 3.164 123.076 119.950 -0.064 0.000 2.460 285 F HA 0.752 5.279 4.527 0.001 0.000 0.341 285 F C 0.419 176.338 175.800 0.198 0.000 1.130 285 F CA -0.571 57.511 58.000 0.137 0.000 0.962 285 F CB 1.713 40.877 39.000 0.273 0.000 1.171 285 F HN 0.527 nan 8.300 nan 0.000 0.436 286 A N 4.883 127.878 122.820 0.291 0.000 2.305 286 A HA 0.872 5.193 4.320 0.001 0.000 0.322 286 A C -0.683 176.989 177.584 0.147 0.000 1.187 286 A CA -0.563 51.593 52.037 0.198 0.000 0.825 286 A CB 0.551 19.618 19.000 0.111 0.000 1.164 286 A HN 0.765 nan 8.150 nan 0.000 0.498 287 I N 1.981 122.631 120.570 0.133 0.000 2.436 287 I HA 0.690 4.861 4.170 0.001 0.000 0.289 287 I C 0.546 176.742 176.117 0.131 0.000 1.010 287 I CA -0.067 61.245 61.300 0.019 0.000 1.098 287 I CB 2.155 40.157 38.000 0.004 0.000 1.266 287 I HN 0.914 nan 8.210 nan 0.000 0.434 288 G N 3.003 111.790 108.800 -0.022 0.000 2.320 288 G HA2 0.392 4.353 3.960 0.001 0.000 0.296 288 G HA3 0.392 4.353 3.960 0.001 0.000 0.296 288 G C 0.075 174.924 174.900 -0.085 0.000 1.306 288 G CA -0.097 45.000 45.100 -0.005 0.000 0.836 288 G HN 0.558 nan 8.290 nan 0.000 0.517 289 R N -0.788 119.676 120.500 -0.061 0.000 2.115 289 R HA 0.175 4.516 4.340 0.001 0.000 0.226 289 R C 1.020 177.295 176.300 -0.042 0.000 1.100 289 R CA 2.358 58.417 56.100 -0.069 0.000 0.980 289 R CB -0.491 29.777 30.300 -0.052 0.000 0.875 289 R HN 0.514 nan 8.270 nan 0.000 0.445 290 D N 0.265 120.652 120.400 -0.021 0.000 2.804 290 D HA 0.169 4.809 4.640 0.001 0.000 0.308 290 D C -0.151 176.144 176.300 -0.007 0.000 1.371 290 D CA -0.024 53.966 54.000 -0.016 0.000 0.823 290 D CB 0.498 41.289 40.800 -0.015 0.000 1.126 290 D HN 0.361 nan 8.370 nan 0.000 0.467 291 V N -1.059 118.852 119.914 -0.005 0.000 2.775 291 V HA 0.347 4.468 4.120 0.001 0.000 0.299 291 V C 0.894 176.992 176.094 0.007 0.000 1.062 291 V CA -0.319 61.986 62.300 0.007 0.000 1.063 291 V CB 0.832 32.663 31.823 0.013 0.000 0.994 291 V HN -0.043 nan 8.190 nan 0.000 0.483 292 T N 2.843 117.405 114.554 0.012 0.000 2.903 292 T HA 0.352 4.703 4.350 0.001 0.000 0.314 292 T C 0.612 175.324 174.700 0.019 0.000 1.078 292 T CA 0.675 62.781 62.100 0.010 0.000 1.114 292 T CB 0.275 69.146 68.868 0.006 0.000 0.987 292 T HN 1.336 nan 8.240 nan 0.000 0.548 293 E N 2.935 123.145 120.200 0.017 0.000 2.159 293 E HA 0.249 4.599 4.350 0.001 0.000 0.272 293 E C 0.026 176.644 176.600 0.031 0.000 1.138 293 E CA -0.550 55.865 56.400 0.025 0.000 0.915 293 E CB -0.132 29.579 29.700 0.018 0.000 1.028 293 E HN 0.607 nan 8.360 nan 0.000 0.423 294 N N 1.803 120.534 118.700 0.051 0.000 2.446 294 N HA 0.117 4.857 4.740 0.001 0.000 0.272 294 N C -0.574 174.997 175.510 0.101 0.000 1.127 294 N CA -0.513 52.570 53.050 0.056 0.000 0.896 294 N CB 2.100 40.609 38.487 0.037 0.000 1.658 294 N HN 0.203 nan 8.380 nan 0.000 0.483 295 D N 1.530 121.987 120.400 0.096 0.000 2.182 295 D HA -0.088 4.553 4.640 0.001 0.000 0.201 295 D C 1.070 177.514 176.300 0.241 0.000 0.986 295 D CA 1.419 55.503 54.000 0.139 0.000 0.847 295 D CB 0.357 41.212 40.800 0.091 0.000 0.942 295 D HN 0.537 nan 8.370 nan 0.000 0.467 296 K N 0.029 120.560 120.400 0.218 0.000 2.288 296 K HA -0.004 4.317 4.320 0.001 0.000 0.201 296 K C 0.262 177.246 176.600 0.640 0.000 1.048 296 K CA 0.257 56.765 56.287 0.368 0.000 0.956 296 K CB 0.130 32.615 32.500 -0.025 0.000 0.746 296 K HN 0.112 nan 8.250 nan 0.000 0.461 297 N N 1.096 120.031 118.700 0.392 0.000 2.509 297 N HA 0.150 4.891 4.740 0.001 0.000 0.287 297 N C -1.035 174.562 175.510 0.145 0.000 1.121 297 N CA -0.437 52.780 53.050 0.279 0.000 0.977 297 N CB 1.251 39.815 38.487 0.128 0.000 1.167 297 N HN -0.092 nan 8.380 nan 0.000 0.476 298 L N 1.077 122.186 121.223 -0.190 0.000 2.318 298 L HA 0.362 4.703 4.340 0.001 0.000 0.277 298 L C -0.169 176.545 176.870 -0.260 0.000 1.008 298 L CA -0.486 54.080 54.840 -0.457 0.000 0.846 298 L CB 0.568 41.905 42.059 -1.203 0.000 1.220 298 L HN 0.390 nan 8.230 nan 0.000 0.423 299 K N 6.938 127.249 120.400 -0.148 0.000 2.267 299 K HA 0.554 4.874 4.320 0.001 0.000 0.282 299 K C -0.999 175.513 176.600 -0.146 0.000 1.078 299 K CA -0.407 55.810 56.287 -0.116 0.000 0.903 299 K CB 0.324 32.789 32.500 -0.059 0.000 1.111 299 K HN 0.762 nan 8.250 nan 0.000 0.475 300 I N 0.557 121.014 120.570 -0.189 0.000 2.498 300 I HA 0.356 4.527 4.170 0.001 0.000 0.290 300 I C -0.903 175.102 176.117 -0.187 0.000 1.032 300 I CA -1.091 60.087 61.300 -0.202 0.000 1.073 300 I CB 1.932 39.764 38.000 -0.279 0.000 1.251 300 I HN 0.393 nan 8.210 nan 0.000 0.426 301 D N 7.037 127.357 120.400 -0.134 0.000 2.468 301 D HA 0.449 5.089 4.640 0.001 0.000 0.218 301 D C -0.483 175.753 176.300 -0.107 0.000 1.155 301 D CA -0.029 53.910 54.000 -0.103 0.000 0.924 301 D CB 0.364 41.126 40.800 -0.063 0.000 1.029 301 D HN 0.500 nan 8.370 nan 0.000 0.515 302 I N 1.577 122.062 120.570 -0.141 0.000 2.498 302 I HA 0.161 4.332 4.170 0.001 0.000 0.301 302 I C 1.184 177.274 176.117 -0.046 0.000 0.984 302 I CA -0.909 60.315 61.300 -0.126 0.000 1.204 302 I CB 1.784 39.617 38.000 -0.278 0.000 1.362 302 I HN 0.173 nan 8.210 nan 0.000 0.471 303 T N 2.023 116.583 114.554 0.009 0.000 2.908 303 T HA -0.116 4.235 4.350 0.001 0.000 0.325 303 T C 0.806 175.526 174.700 0.032 0.000 1.092 303 T CA 0.363 62.488 62.100 0.041 0.000 1.125 303 T CB 0.351 69.281 68.868 0.102 0.000 1.016 303 T HN 0.693 nan 8.240 nan 0.000 0.550 304 D N 1.675 122.087 120.400 0.021 0.000 2.317 304 D HA 0.002 4.643 4.640 0.001 0.000 0.211 304 D C 0.807 177.091 176.300 -0.027 0.000 0.966 304 D CA 0.299 54.295 54.000 -0.006 0.000 0.876 304 D CB -0.117 40.675 40.800 -0.012 0.000 0.927 304 D HN 0.522 nan 8.370 nan 0.000 0.519 305 N N 0.928 119.633 118.700 0.009 0.000 2.414 305 N HA -0.047 4.694 4.740 0.001 0.000 0.268 305 N C -1.751 173.680 175.510 -0.133 0.000 1.286 305 N CA -0.806 52.224 53.050 -0.033 0.000 0.896 305 N CB 1.371 39.912 38.487 0.090 0.000 1.093 305 N HN 0.071 nan 8.380 nan 0.000 0.480 306 P HA -0.097 nan 4.420 nan 0.000 0.226 306 P C 0.228 177.263 177.300 -0.442 0.000 1.153 306 P CA 1.245 64.094 63.100 -0.418 0.000 0.777 306 P CB 0.098 31.441 31.700 -0.596 0.000 0.794 307 Y N -2.047 118.140 120.300 -0.188 0.000 2.353 307 Y HA 0.059 4.610 4.550 0.001 0.000 0.294 307 Y C 2.341 178.082 175.900 -0.264 0.000 1.135 307 Y CA 0.684 58.617 58.100 -0.278 0.000 1.176 307 Y CB -1.336 36.883 38.460 -0.403 0.000 1.124 307 Y HN -0.185 nan 8.280 nan 0.000 0.537 308 Y N 1.585 121.965 120.300 0.134 0.000 2.561 308 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 308 Y C 2.289 178.257 175.900 0.115 0.000 1.141 308 Y CA 0.373 58.554 58.100 0.135 0.000 1.303 308 Y CB -1.117 37.471 38.460 0.214 0.000 1.015 308 Y HN 0.359 nan 8.280 nan 0.000 0.547 309 Q N -0.886 119.022 119.800 0.180 0.000 2.297 309 Q HA -0.201 4.140 4.340 0.001 0.000 0.208 309 Q C 1.940 178.038 176.000 0.163 0.000 0.981 309 Q CA 1.751 57.662 55.803 0.179 0.000 0.876 309 Q CB -0.809 28.056 28.738 0.211 0.000 0.921 309 Q HN 0.293 nan 8.270 nan 0.000 0.446 310 T N -0.020 114.530 114.554 -0.007 0.000 2.849 310 T HA -0.121 4.229 4.350 0.001 0.000 0.270 310 T C 0.613 175.264 174.700 -0.082 0.000 1.066 310 T CA 1.021 63.046 62.100 -0.126 0.000 1.130 310 T CB -0.269 68.379 68.868 -0.367 0.000 0.864 310 T HN 0.449 nan 8.240 nan 0.000 0.481 311 F N 1.208 121.321 119.950 0.272 0.000 2.811 311 F HA 0.308 4.836 4.527 0.001 0.000 0.301 311 F C 1.911 177.820 175.800 0.181 0.000 1.151 311 F CA 0.207 58.365 58.000 0.264 0.000 1.412 311 F CB -0.342 38.740 39.000 0.138 0.000 1.113 311 F HN 0.340 nan 8.300 nan 0.000 0.579 312 N N -2.363 116.493 118.700 0.261 0.000 2.272 312 N HA 0.024 4.765 4.740 0.001 0.000 0.228 312 N C 1.331 176.858 175.510 0.028 0.000 1.206 312 N CA -0.051 53.037 53.050 0.062 0.000 0.855 312 N CB -0.131 38.335 38.487 -0.034 0.000 1.248 312 N HN -0.073 nan 8.380 nan 0.000 0.476 313 F N 2.577 122.563 119.950 0.061 0.000 2.134 313 F HA -0.003 4.525 4.527 0.001 0.000 0.299 313 F C 1.887 177.683 175.800 -0.006 0.000 1.097 313 F CA 1.173 59.178 58.000 0.008 0.000 1.264 313 F CB -0.037 38.968 39.000 0.009 0.000 1.001 313 F HN 0.034 nan 8.300 nan 0.000 0.479 314 I N -3.365 117.379 120.570 0.290 0.000 3.793 314 I HA 0.071 4.241 4.170 0.001 0.000 0.315 314 I C 1.511 177.701 176.117 0.122 0.000 1.275 314 I CA 0.192 61.596 61.300 0.174 0.000 1.214 314 I CB -0.597 37.475 38.000 0.122 0.000 1.018 314 I HN -0.186 nan 8.210 nan 0.000 0.439 315 V N 3.087 123.057 119.914 0.092 0.000 2.250 315 V HA -0.199 3.922 4.120 0.001 0.000 0.250 315 V C 0.205 176.260 176.094 -0.065 0.000 1.060 315 V CA 2.723 65.002 62.300 -0.035 0.000 1.030 315 V CB -2.044 29.573 31.823 -0.343 0.000 0.643 315 V HN 0.444 nan 8.190 nan 0.000 0.445 316 P HA -0.149 nan 4.420 nan 0.000 0.216 316 P C 1.766 179.077 177.300 0.018 0.000 1.150 316 P CA 1.610 64.672 63.100 -0.063 0.000 0.837 316 P CB -0.105 31.446 31.700 -0.249 0.000 0.786 317 I N -0.125 120.415 120.570 -0.052 0.000 2.286 317 I HA -0.140 4.031 4.170 0.001 0.000 0.245 317 I C 2.526 178.605 176.117 -0.064 0.000 1.104 317 I CA 1.349 62.573 61.300 -0.127 0.000 1.397 317 I CB -1.756 36.133 38.000 -0.186 0.000 1.072 317 I HN 0.050 nan 8.210 nan 0.000 0.417 318 Q N 0.225 120.025 119.800 0.001 0.000 2.135 318 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 318 Q C 2.243 178.271 176.000 0.047 0.000 0.981 318 Q CA 1.252 57.086 55.803 0.052 0.000 0.856 318 Q CB -0.240 28.591 28.738 0.156 0.000 0.902 318 Q HN 0.300 nan 8.270 nan 0.000 0.425 319 L N 0.527 121.753 121.223 0.005 0.000 2.093 319 L HA -0.122 4.219 4.340 0.001 0.000 0.208 319 L C 1.859 178.707 176.870 -0.038 0.000 1.085 319 L CA 1.441 56.252 54.840 -0.048 0.000 0.755 319 L CB -0.247 41.679 42.059 -0.221 0.000 0.904 319 L HN 0.221 nan 8.230 nan 0.000 0.435 320 I N -1.505 119.042 120.570 -0.039 0.000 2.208 320 I HA -0.402 3.768 4.170 0.001 0.000 0.245 320 I C 2.447 178.539 176.117 -0.041 0.000 1.097 320 I CA 1.382 62.642 61.300 -0.066 0.000 1.363 320 I CB -0.457 37.475 38.000 -0.114 0.000 1.051 320 I HN 0.354 nan 8.210 nan 0.000 0.413 321 C N 0.668 119.955 119.300 -0.023 0.000 2.425 321 C HA -0.103 4.358 4.460 0.001 0.000 0.277 321 C C 2.883 177.886 174.990 0.023 0.000 1.280 321 C CA 1.032 60.051 59.018 0.001 0.000 1.744 321 C CB -1.791 25.956 27.740 0.012 0.000 1.989 321 C HN 0.683 nan 8.230 nan 0.000 0.491 322 G N -0.166 108.656 108.800 0.037 0.000 2.408 322 G HA2 -0.090 3.870 3.960 0.001 0.000 0.215 322 G HA3 -0.090 3.870 3.960 0.001 0.000 0.215 322 G C 1.586 176.504 174.900 0.030 0.000 1.156 322 G CA 0.442 45.574 45.100 0.054 0.000 0.793 322 G HN 0.657 nan 8.290 nan 0.000 0.535 323 E N -0.262 119.941 120.200 0.005 0.000 2.162 323 E HA 0.106 4.457 4.350 0.001 0.000 0.193 323 E C 2.447 179.036 176.600 -0.018 0.000 0.953 323 E CA -0.074 56.322 56.400 -0.008 0.000 0.849 323 E CB 0.133 29.816 29.700 -0.029 0.000 0.810 323 E HN 0.229 nan 8.360 nan 0.000 0.470 324 I N 1.332 121.884 120.570 -0.031 0.000 2.286 324 I HA -0.084 4.086 4.170 0.001 0.000 0.245 324 I C -0.745 175.362 176.117 -0.015 0.000 1.104 324 I CA 0.799 62.079 61.300 -0.034 0.000 1.397 324 I CB -2.026 35.942 38.000 -0.054 0.000 1.072 324 I HN -0.038 nan 8.210 nan 0.000 0.417 325 P HA -0.146 nan 4.420 nan 0.000 0.218 325 P C 1.759 179.062 177.300 0.005 0.000 1.148 325 P CA 1.932 65.034 63.100 0.003 0.000 0.822 325 P CB -0.284 31.421 31.700 0.009 0.000 0.784 326 T N -3.078 111.479 114.554 0.006 0.000 2.929 326 T HA -0.099 4.252 4.350 0.001 0.000 0.271 326 T C 1.462 176.163 174.700 0.003 0.000 1.085 326 T CA 0.993 63.098 62.100 0.007 0.000 1.125 326 T CB -1.166 67.708 68.868 0.010 0.000 0.874 326 T HN 0.095 nan 8.240 nan 0.000 0.494 327 L N -0.509 120.713 121.223 -0.003 0.000 2.592 327 L HA 0.377 4.717 4.340 0.001 0.000 0.227 327 L C 1.802 178.671 176.870 -0.002 0.000 1.127 327 L CA 0.103 54.940 54.840 -0.004 0.000 0.884 327 L CB -0.102 41.950 42.059 -0.012 0.000 1.065 327 L HN 0.133 nan 8.230 nan 0.000 0.457 328 R N -0.244 120.257 120.500 0.001 0.000 2.659 328 R HA 0.277 4.618 4.340 0.001 0.000 0.418 328 R C 0.867 177.170 176.300 0.005 0.000 1.076 328 R CA 0.274 56.376 56.100 0.003 0.000 1.093 328 R CB 1.026 31.328 30.300 0.004 0.000 1.400 328 R HN 0.180 nan 8.270 nan 0.000 0.583 329 G N 0.693 109.497 108.800 0.006 0.000 2.160 329 G HA2 -0.253 3.707 3.960 0.001 0.000 0.251 329 G HA3 -0.253 3.707 3.960 0.001 0.000 0.251 329 G C -0.067 174.838 174.900 0.009 0.000 1.008 329 G CA 0.348 45.453 45.100 0.007 0.000 0.724 329 G HN 0.178 nan 8.290 nan 0.000 0.514 330 V N 0.021 119.941 119.914 0.010 0.000 2.789 330 V HA 0.572 4.692 4.120 0.001 0.000 0.311 330 V C -0.586 175.518 176.094 0.017 0.000 1.073 330 V CA -0.901 61.407 62.300 0.013 0.000 0.921 330 V CB 2.106 33.935 31.823 0.011 0.000 1.009 330 V HN 0.299 nan 8.190 nan 0.000 0.426 331 D N 6.090 126.503 120.400 0.021 0.000 2.396 331 D HA 0.319 4.959 4.640 0.001 0.000 0.225 331 D C -1.449 174.871 176.300 0.033 0.000 1.121 331 D CA -2.088 51.929 54.000 0.028 0.000 0.853 331 D CB 2.093 42.911 40.800 0.030 0.000 1.043 331 D HN 0.253 nan 8.370 nan 0.000 0.500 332 P HA -0.025 nan 4.420 nan 0.000 0.230 332 P C 0.804 178.137 177.300 0.055 0.000 1.158 332 P CA 0.313 63.437 63.100 0.040 0.000 0.769 332 P CB 0.468 32.192 31.700 0.040 0.000 0.807 333 S N -0.846 114.894 115.700 0.066 0.000 2.558 333 S HA 0.100 4.571 4.470 0.001 0.000 0.217 333 S C 0.788 175.431 174.600 0.072 0.000 0.975 333 S CA 0.010 58.261 58.200 0.085 0.000 0.912 333 S CB 0.002 63.268 63.200 0.111 0.000 0.776 333 S HN -0.043 nan 8.310 nan 0.000 0.526 334 V N 4.685 124.632 119.914 0.055 0.000 2.357 334 V HA 0.345 4.465 4.120 0.001 0.000 0.284 334 V C -2.158 173.960 176.094 0.040 0.000 1.018 334 V CA -2.171 60.158 62.300 0.050 0.000 0.841 334 V CB 1.226 33.075 31.823 0.044 0.000 0.991 334 V HN 0.149 nan 8.190 nan 0.000 0.437 335 P HA 0.094 nan 4.420 nan 0.000 0.270 335 P C 0.768 178.078 177.300 0.017 0.000 1.223 335 P CA -0.316 62.801 63.100 0.028 0.000 0.785 335 P CB 1.257 32.984 31.700 0.046 0.000 0.923 336 K N 0.351 120.745 120.400 -0.009 0.000 2.059 336 K HA -0.206 4.115 4.320 0.001 0.000 0.212 336 K C 0.311 176.915 176.600 0.006 0.000 1.050 336 K CA 1.729 58.008 56.287 -0.014 0.000 0.927 336 K CB -0.080 32.390 32.500 -0.050 0.000 0.714 336 K HN 0.450 nan 8.250 nan 0.000 0.447 337 D N -0.405 120.003 120.400 0.013 0.000 2.421 337 D HA 0.054 4.695 4.640 0.001 0.000 0.254 337 D C 0.221 176.575 176.300 0.090 0.000 1.238 337 D CA -0.214 53.822 54.000 0.060 0.000 0.919 337 D CB 1.656 42.518 40.800 0.102 0.000 1.152 337 D HN 0.256 nan 8.370 nan 0.000 0.552 338 T N 0.899 115.502 114.554 0.081 0.000 3.007 338 T HA -0.044 4.306 4.350 0.001 0.000 0.270 338 T C 1.289 176.061 174.700 0.120 0.000 1.107 338 T CA 0.675 62.834 62.100 0.099 0.000 1.118 338 T CB 0.092 69.004 68.868 0.073 0.000 0.889 338 T HN 0.267 nan 8.240 nan 0.000 0.506 339 R N -0.837 119.725 120.500 0.103 0.000 2.507 339 R HA 0.354 4.695 4.340 0.001 0.000 0.298 339 R C 0.947 177.284 176.300 0.061 0.000 0.999 339 R CA -0.387 55.761 56.100 0.080 0.000 1.082 339 R CB -0.198 30.125 30.300 0.039 0.000 1.246 339 R HN 0.375 nan 8.270 nan 0.000 0.553 340 F N 1.431 121.340 119.950 -0.069 0.000 2.095 340 F HA -0.153 4.375 4.527 0.001 0.000 0.298 340 F C 1.415 177.091 175.800 -0.205 0.000 1.104 340 F CA 1.403 59.298 58.000 -0.175 0.000 1.232 340 F CB 0.042 38.869 39.000 -0.289 0.000 0.987 340 F HN 0.094 nan 8.300 nan 0.000 0.475 344 L N 1.331 122.333 121.223 -0.367 0.000 2.095 344 L HA 0.100 4.441 4.340 0.001 0.000 0.204 344 L C 1.021 177.782 176.870 -0.182 0.000 1.080 344 L CA 2.431 57.079 54.840 -0.320 0.000 0.759 344 L CB -1.068 40.730 42.059 -0.434 0.000 0.914 344 L HN 0.520 nan 8.230 nan 0.000 0.439 345 G N -0.848 107.857 108.800 -0.157 0.000 2.663 345 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 345 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 345 G C -0.388 174.440 174.900 -0.120 0.000 1.288 345 G CA -0.344 44.688 45.100 -0.114 0.000 0.836 345 G HN 0.202 nan 8.290 nan 0.000 0.584 346 S N 0.091 115.702 115.700 -0.149 0.000 2.693 346 S HA 0.648 5.119 4.470 0.001 0.000 0.276 346 S C 0.809 175.361 174.600 -0.079 0.000 1.192 346 S CA -0.123 57.942 58.200 -0.224 0.000 0.994 346 S CB 1.294 64.171 63.200 -0.539 0.000 1.012 346 S HN 0.910 nan 8.310 nan 0.000 0.550 347 K N -0.372 120.024 120.400 -0.007 0.000 2.098 347 K HA 0.570 4.891 4.320 0.001 0.000 0.244 347 K C -0.158 176.561 176.600 0.198 0.000 1.014 347 K CA -0.848 55.494 56.287 0.092 0.000 0.917 347 K CB 0.081 32.647 32.500 0.110 0.000 1.072 347 K HN 0.438 nan 8.250 nan 0.000 0.477 348 K N 0.779 121.266 120.400 0.145 0.000 2.378 348 K HA 0.387 4.708 4.320 0.001 0.000 0.288 348 K C 0.187 176.869 176.600 0.136 0.000 1.057 348 K CA 0.366 56.735 56.287 0.136 0.000 0.971 348 K CB -0.961 31.583 32.500 0.074 0.000 0.975 348 K HN 0.604 nan 8.250 nan 0.000 0.475 349 L N 3.319 124.612 121.223 0.117 0.000 2.433 349 L HA 0.329 4.669 4.340 0.001 0.000 0.275 349 L C 0.370 177.200 176.870 -0.066 0.000 1.128 349 L CA -0.896 53.879 54.840 -0.108 0.000 0.875 349 L CB -0.764 41.070 42.059 -0.376 0.000 1.171 349 L HN 0.896 nan 8.230 nan 0.000 0.463 350 N N 0.000 118.666 118.700 -0.056 0.000 1.763 350 N HA 0.000 4.741 4.740 0.001 0.000 0.220 350 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 350 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 350 N HN 0.000 nan 8.380 nan 0.000 0.667