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 3k93_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNNLYHLKV RCSSLHKIIG EPKSKADKEA GKLTDTAKSA VREXAKFDLF DATA SEQUENCE GYNAFEGNKY TQKGNELEEQ AIKLSGVTRG LALKKNTERR ENEFITGECD DATA SEQUENCE IYVPSRKLII DTKCSWDIGS HPFFTDEAQE KAKKAGYDIQ XQGYXWLWDC DATA SEQUENCE DQAQIDFVLF PTPLNLISAY DSDFKLIDLV EQIPQIRRIT TVIIQRDNEL DATA SEQUENCE IDKIKERVSA AQKYYDQLIS EXS 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 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.923 174.900 0.038 0.000 0.946 0 G CA 0.000 45.116 45.100 0.027 0.000 0.502 3 N N 0.805 119.572 118.700 0.112 0.000 2.571 3 N HA 0.178 4.920 4.740 0.003 0.000 0.189 3 N C 0.652 176.185 175.510 0.037 0.000 1.154 3 N CA 0.492 53.588 53.050 0.077 0.000 0.907 3 N CB 0.032 38.537 38.487 0.031 0.000 0.977 3 N HN 0.482 nan 8.380 nan 0.000 0.449 4 L N -1.019 120.206 121.223 0.003 0.000 2.640 4 L HA 0.216 4.558 4.340 0.003 0.000 0.230 4 L C -0.529 176.204 176.870 -0.229 0.000 1.123 4 L CA -0.011 54.749 54.840 -0.134 0.000 0.900 4 L CB -0.010 41.905 42.059 -0.240 0.000 1.146 4 L HN 0.017 nan 8.230 nan 0.000 0.484 5 Y N -1.127 119.235 120.300 0.104 0.000 2.335 5 Y HA 0.526 5.078 4.550 0.003 0.000 0.338 5 Y C -0.291 175.804 175.900 0.325 0.000 0.977 5 Y CA -0.793 57.427 58.100 0.200 0.000 1.114 5 Y CB 1.177 39.728 38.460 0.151 0.000 1.182 5 Y HN -0.055 nan 8.280 nan 0.000 0.463 6 H N 2.565 121.799 119.070 0.273 0.000 2.966 6 H HA 0.423 4.981 4.556 0.003 0.000 0.347 6 H C -1.983 173.228 175.328 -0.195 0.000 1.048 6 H CA -0.896 55.191 56.048 0.066 0.000 1.295 6 H CB 1.262 31.024 29.762 0.001 0.000 1.744 6 H HN 0.634 nan 8.280 nan 0.000 0.513 7 L N 4.595 125.247 121.223 -0.952 0.000 2.290 7 L HA 0.426 4.768 4.340 0.003 0.000 0.284 7 L C -0.864 175.678 176.870 -0.546 0.000 1.078 7 L CA 0.096 54.391 54.840 -0.907 0.000 0.815 7 L CB 0.298 41.661 42.059 -1.160 0.000 1.162 7 L HN 0.609 nan 8.230 nan 0.000 0.435 8 K N 4.369 124.609 120.400 -0.267 0.000 2.376 8 K HA 0.523 4.845 4.320 0.003 0.000 0.257 8 K C -1.278 175.282 176.600 -0.067 0.000 0.939 8 K CA -0.876 55.341 56.287 -0.118 0.000 0.809 8 K CB 2.205 34.680 32.500 -0.041 0.000 1.121 8 K HN 0.378 nan 8.250 nan 0.000 0.425 9 V N 4.134 124.037 119.914 -0.018 0.000 2.461 9 V HA 0.212 4.334 4.120 0.003 0.000 0.275 9 V C 0.537 176.651 176.094 0.034 0.000 1.047 9 V CA -0.651 61.653 62.300 0.006 0.000 0.955 9 V CB 0.742 32.580 31.823 0.025 0.000 0.988 9 V HN 0.663 nan 8.190 nan 0.000 0.471 10 R N 2.583 123.102 120.500 0.033 0.000 2.640 10 R HA 0.038 4.380 4.340 0.003 0.000 0.270 10 R C 1.089 177.420 176.300 0.052 0.000 1.024 10 R CA -0.338 55.795 56.100 0.056 0.000 1.085 10 R CB 0.150 30.485 30.300 0.058 0.000 0.963 10 R HN 0.823 nan 8.270 nan 0.000 0.426 11 C N 1.099 120.427 119.300 0.046 0.000 2.413 11 C HA -0.165 4.297 4.460 0.003 0.000 0.276 11 C C 2.818 177.782 174.990 -0.043 0.000 1.248 11 C CA 1.639 60.621 59.018 -0.061 0.000 1.742 11 C CB -0.971 26.578 27.740 -0.319 0.000 2.017 11 C HN 0.972 nan 8.230 nan 0.000 0.481 12 S N 0.174 115.890 115.700 0.027 0.000 2.469 12 S HA -0.084 4.388 4.470 0.003 0.000 0.238 12 S C 1.379 176.084 174.600 0.175 0.000 0.998 12 S CA 1.607 59.868 58.200 0.102 0.000 0.957 12 S CB -0.344 62.927 63.200 0.120 0.000 0.764 12 S HN 0.604 nan 8.310 nan 0.000 0.514 13 S N 0.683 116.445 115.700 0.103 0.000 2.539 13 S HA 0.409 4.881 4.470 0.003 0.000 0.221 13 S C 1.270 175.845 174.600 -0.043 0.000 0.987 13 S CA -0.358 57.859 58.200 0.028 0.000 0.929 13 S CB -0.138 63.052 63.200 -0.016 0.000 0.832 13 S HN 0.376 nan 8.310 nan 0.000 0.492 14 L N 2.275 123.525 121.223 0.045 0.000 2.131 14 L HA -0.157 4.185 4.340 0.003 0.000 0.210 14 L C 2.831 179.697 176.870 -0.008 0.000 1.092 14 L CA 1.299 56.151 54.840 0.020 0.000 0.759 14 L CB -0.651 41.436 42.059 0.047 0.000 0.903 14 L HN 0.548 nan 8.230 nan 0.000 0.435 15 H N 0.270 119.326 119.070 -0.023 0.000 2.422 15 H HA -0.180 4.378 4.556 0.003 0.000 0.298 15 H C 1.723 177.032 175.328 -0.032 0.000 1.098 15 H CA 1.275 57.301 56.048 -0.037 0.000 1.315 15 H CB -0.409 29.316 29.762 -0.061 0.000 1.382 15 H HN 0.317 nan 8.280 nan 0.000 0.523 16 K N 0.686 120.633 120.400 -0.754 0.000 2.209 16 K HA -0.061 4.261 4.320 0.003 0.000 0.204 16 K C 1.636 178.125 176.600 -0.185 0.000 1.048 16 K CA 1.694 57.708 56.287 -0.456 0.000 0.940 16 K CB 0.039 32.296 32.500 -0.405 0.000 0.729 16 K HN 0.462 nan 8.250 nan 0.000 0.451 17 I N -3.560 116.935 120.570 -0.126 0.000 4.154 17 I HA 0.156 4.328 4.170 0.003 0.000 0.334 17 I C 1.178 177.273 176.117 -0.037 0.000 1.371 17 I CA 0.086 61.352 61.300 -0.056 0.000 1.110 17 I CB 0.279 38.266 38.000 -0.021 0.000 1.085 17 I HN -0.180 nan 8.210 nan 0.000 0.398 18 I N 2.009 122.557 120.570 -0.037 0.000 2.928 18 I HA 0.338 4.510 4.170 0.003 0.000 0.266 18 I C 1.728 177.830 176.117 -0.024 0.000 1.234 18 I CA 0.076 61.363 61.300 -0.021 0.000 1.483 18 I CB -0.713 37.284 38.000 -0.005 0.000 1.097 18 I HN 0.294 nan 8.210 nan 0.000 0.455 19 G N 0.766 109.550 108.800 -0.028 0.000 2.559 19 G HA2 0.129 4.091 3.960 0.003 0.000 0.235 19 G HA3 0.129 4.091 3.960 0.003 0.000 0.235 19 G C -0.367 174.515 174.900 -0.030 0.000 1.266 19 G CA -0.288 44.796 45.100 -0.026 0.000 0.847 19 G HN 0.394 nan 8.290 nan 0.000 0.583 20 E N 1.171 121.354 120.200 -0.028 0.000 2.227 20 E HA 0.318 4.670 4.350 0.003 0.000 0.268 20 E C -2.212 174.370 176.600 -0.029 0.000 0.907 20 E CA -1.637 54.745 56.400 -0.029 0.000 0.786 20 E CB 1.883 31.567 29.700 -0.027 0.000 1.191 20 E HN 0.264 nan 8.360 nan 0.000 0.411 21 P HA -0.015 nan 4.420 nan 0.000 0.267 21 P C 0.122 177.408 177.300 -0.023 0.000 1.200 21 P CA 0.051 63.134 63.100 -0.028 0.000 0.772 21 P CB 0.677 32.360 31.700 -0.029 0.000 0.855 22 K N 0.327 120.714 120.400 -0.021 0.000 2.103 22 K HA -0.068 4.254 4.320 0.003 0.000 0.207 22 K C 1.018 177.608 176.600 -0.017 0.000 1.048 22 K CA 1.033 57.309 56.287 -0.018 0.000 0.930 22 K CB -0.290 32.200 32.500 -0.017 0.000 0.716 22 K HN 0.415 nan 8.250 nan 0.000 0.444 23 S N 1.296 116.985 115.700 -0.017 0.000 2.481 23 S HA -0.013 4.458 4.470 0.003 0.000 0.282 23 S C 1.043 175.634 174.600 -0.016 0.000 1.243 23 S CA -0.253 57.938 58.200 -0.015 0.000 1.078 23 S CB 1.109 64.300 63.200 -0.015 0.000 0.916 23 S HN 0.038 nan 8.310 nan 0.000 0.495 24 K N 4.304 124.695 120.400 -0.015 0.000 2.097 24 K HA -0.016 4.306 4.320 0.003 0.000 0.206 24 K C 2.479 179.071 176.600 -0.014 0.000 1.049 24 K CA 1.354 57.632 56.287 -0.015 0.000 0.933 24 K CB -1.104 31.388 32.500 -0.014 0.000 0.717 24 K HN 0.849 nan 8.250 nan 0.000 0.442 25 A N 1.593 124.406 122.820 -0.012 0.000 1.933 25 A HA -0.196 4.126 4.320 0.003 0.000 0.218 25 A C 1.921 179.499 177.584 -0.011 0.000 1.175 25 A CA 2.045 54.076 52.037 -0.010 0.000 0.628 25 A CB -0.541 18.454 19.000 -0.008 0.000 0.814 25 A HN 0.426 nan 8.150 nan 0.000 0.444 26 D N -0.616 119.777 120.400 -0.013 0.000 2.144 26 D HA -0.088 4.554 4.640 0.003 0.000 0.200 26 D C 2.117 178.407 176.300 -0.017 0.000 0.978 26 D CA 1.563 55.554 54.000 -0.015 0.000 0.833 26 D CB -0.279 40.510 40.800 -0.018 0.000 0.961 26 D HN 0.407 nan 8.370 nan 0.000 0.470 27 K N 1.171 121.560 120.400 -0.018 0.000 2.009 27 K HA -0.156 4.166 4.320 0.003 0.000 0.210 27 K C 1.872 178.461 176.600 -0.017 0.000 1.049 27 K CA 1.346 57.621 56.287 -0.020 0.000 0.929 27 K CB -0.529 31.958 32.500 -0.022 0.000 0.714 27 K HN 0.327 nan 8.250 nan 0.000 0.440 28 E N -0.283 119.908 120.200 -0.015 0.000 2.204 28 E HA -0.054 4.298 4.350 0.003 0.000 0.194 28 E C 2.038 178.634 176.600 -0.007 0.000 0.989 28 E CA 1.058 57.450 56.400 -0.012 0.000 0.824 28 E CB -0.257 29.436 29.700 -0.011 0.000 0.756 28 E HN 0.610 nan 8.360 nan 0.000 0.477 29 A N 0.647 123.464 122.820 -0.005 0.000 2.235 29 A HA 0.183 4.505 4.320 0.003 0.000 0.208 29 A C 1.708 179.293 177.584 0.003 0.000 1.172 29 A CA 0.857 52.894 52.037 -0.000 0.000 0.786 29 A CB -0.391 18.608 19.000 -0.001 0.000 0.804 29 A HN 0.311 nan 8.150 nan 0.000 0.479 30 G N -0.246 108.553 108.800 -0.002 0.000 2.176 30 G HA2 -0.248 3.714 3.960 0.003 0.000 0.252 30 G HA3 -0.248 3.714 3.960 0.003 0.000 0.252 30 G C 0.025 174.922 174.900 -0.005 0.000 1.024 30 G CA 0.332 45.432 45.100 0.001 0.000 0.755 30 G HN 0.504 nan 8.290 nan 0.000 0.507 31 K N -0.107 120.283 120.400 -0.017 0.000 2.326 31 K HA 0.433 4.755 4.320 0.003 0.000 0.275 31 K C 0.928 177.497 176.600 -0.051 0.000 1.018 31 K CA -0.249 56.017 56.287 -0.034 0.000 0.962 31 K CB 1.270 33.750 32.500 -0.034 0.000 0.953 31 K HN 0.294 nan 8.250 nan 0.000 0.475 32 L N 1.887 123.058 121.223 -0.087 0.000 2.375 32 L HA 0.161 4.503 4.340 0.003 0.000 0.271 32 L C 1.157 177.960 176.870 -0.110 0.000 1.107 32 L CA -0.555 54.221 54.840 -0.108 0.000 0.806 32 L CB 1.097 43.046 42.059 -0.182 0.000 1.146 32 L HN 0.749 nan 8.230 nan 0.000 0.447 33 T N -2.937 111.565 114.554 -0.087 0.000 2.828 33 T HA 0.061 4.413 4.350 0.003 0.000 0.290 33 T C 0.674 175.320 174.700 -0.091 0.000 1.019 33 T CA -0.778 61.278 62.100 -0.074 0.000 1.031 33 T CB 0.971 69.807 68.868 -0.053 0.000 1.001 33 T HN 0.485 nan 8.240 nan 0.000 0.531 34 D N 0.952 121.310 120.400 -0.070 0.000 2.149 34 D HA -0.071 4.571 4.640 0.003 0.000 0.198 34 D C 2.241 178.515 176.300 -0.044 0.000 0.990 34 D CA 1.460 55.424 54.000 -0.061 0.000 0.839 34 D CB -0.762 40.016 40.800 -0.037 0.000 0.948 34 D HN 0.701 nan 8.370 nan 0.000 0.460 35 T N 0.652 115.184 114.554 -0.037 0.000 2.684 35 T HA -0.162 4.190 4.350 0.003 0.000 0.267 35 T C 1.995 176.675 174.700 -0.034 0.000 1.036 35 T CA 1.673 63.755 62.100 -0.030 0.000 1.148 35 T CB -0.304 68.545 68.868 -0.032 0.000 0.863 35 T HN 0.218 nan 8.240 nan 0.000 0.436 36 A N 1.566 124.356 122.820 -0.049 0.000 1.902 36 A HA -0.117 4.204 4.320 0.003 0.000 0.217 36 A C 2.255 179.828 177.584 -0.019 0.000 1.181 36 A CA 1.667 53.678 52.037 -0.043 0.000 0.623 36 A CB -0.435 18.533 19.000 -0.054 0.000 0.818 36 A HN 0.471 nan 8.150 nan 0.000 0.443 37 K N -0.395 119.957 120.400 -0.080 0.000 2.057 37 K HA -0.108 4.214 4.320 0.003 0.000 0.207 37 K C 2.440 179.116 176.600 0.126 0.000 1.049 37 K CA 1.372 57.615 56.287 -0.072 0.000 0.931 37 K CB -0.224 32.095 32.500 -0.302 0.000 0.714 37 K HN 0.447 nan 8.250 nan 0.000 0.440 38 S N 0.585 116.322 115.700 0.062 0.000 2.368 38 S HA -0.148 4.324 4.470 0.003 0.000 0.225 38 S C 2.067 176.724 174.600 0.095 0.000 1.030 38 S CA 1.241 59.490 58.200 0.082 0.000 0.999 38 S CB -0.205 63.022 63.200 0.045 0.000 0.844 38 S HN 0.368 nan 8.310 nan 0.000 0.459 39 A N 0.738 123.598 122.820 0.066 0.000 1.902 39 A HA 0.010 4.332 4.320 0.003 0.000 0.217 39 A C 2.316 179.970 177.584 0.116 0.000 1.181 39 A CA 1.733 53.807 52.037 0.062 0.000 0.623 39 A CB -0.981 18.016 19.000 -0.005 0.000 0.818 39 A HN 0.465 nan 8.150 nan 0.000 0.443 40 V N -0.070 119.943 119.914 0.164 0.000 2.490 40 V HA -0.249 3.873 4.120 0.003 0.000 0.250 40 V C 2.579 178.809 176.094 0.226 0.000 1.061 40 V CA 2.132 64.575 62.300 0.238 0.000 1.064 40 V CB -0.849 31.195 31.823 0.369 0.000 0.670 40 V HN 0.516 nan 8.190 nan 0.000 0.461 41 R N -0.139 120.485 120.500 0.206 0.000 2.096 41 R HA -0.075 4.267 4.340 0.003 0.000 0.235 41 R C 1.223 177.611 176.300 0.146 0.000 1.127 41 R CA 0.787 56.966 56.100 0.133 0.000 0.968 41 R CB -0.130 30.250 30.300 0.135 0.000 0.861 41 R HN 0.634 nan 8.270 nan 0.000 0.440 45 K N -0.545 119.897 120.400 0.069 0.000 2.148 45 K HA 0.024 4.346 4.320 0.003 0.000 0.204 45 K C 1.618 178.367 176.600 0.249 0.000 1.050 45 K CA 1.596 57.981 56.287 0.163 0.000 0.942 45 K CB -0.220 32.474 32.500 0.323 0.000 0.724 45 K HN 0.458 nan 8.250 nan 0.000 0.446 46 F N 2.787 122.845 119.950 0.180 0.000 2.102 46 F HA -0.201 4.328 4.527 0.003 0.000 0.298 46 F C 1.556 177.432 175.800 0.127 0.000 1.105 46 F CA 1.655 59.764 58.000 0.182 0.000 1.239 46 F CB -0.080 39.017 39.000 0.163 0.000 0.991 46 F HN -0.020 nan 8.300 nan 0.000 0.474 47 D N 0.351 120.800 120.400 0.082 0.000 2.183 47 D HA -0.106 4.536 4.640 0.003 0.000 0.203 47 D C 2.397 178.668 176.300 -0.049 0.000 0.969 47 D CA 1.280 55.304 54.000 0.040 0.000 0.842 47 D CB -0.374 40.636 40.800 0.350 0.000 0.957 47 D HN 0.341 nan 8.370 nan 0.000 0.484 48 L N -1.015 120.009 121.223 -0.331 0.000 2.095 48 L HA -0.038 4.304 4.340 0.003 0.000 0.204 48 L C 1.344 177.900 176.870 -0.524 0.000 1.080 48 L CA 0.845 55.281 54.840 -0.673 0.000 0.759 48 L CB -0.013 41.148 42.059 -1.497 0.000 0.914 48 L HN -0.044 nan 8.230 nan 0.000 0.439 49 F N -1.478 118.446 119.950 -0.043 0.000 2.767 49 F HA 0.395 4.924 4.527 0.003 0.000 0.323 49 F C 1.593 177.371 175.800 -0.036 0.000 1.091 49 F CA -0.001 57.986 58.000 -0.020 0.000 1.192 49 F CB -0.083 38.924 39.000 0.012 0.000 1.056 49 F HN 0.021 nan 8.300 nan 0.000 0.571 50 G N 0.491 109.255 108.800 -0.060 0.000 2.143 50 G HA2 -0.366 3.596 3.960 0.003 0.000 0.248 50 G HA3 -0.366 3.596 3.960 0.003 0.000 0.248 50 G C -0.076 174.883 174.900 0.098 0.000 0.991 50 G CA 0.062 45.027 45.100 -0.225 0.000 0.689 50 G HN 0.434 nan 8.290 nan 0.000 0.522 51 Y N 1.389 121.795 120.300 0.175 0.000 2.383 51 Y HA 0.603 5.155 4.550 0.003 0.000 0.344 51 Y C 0.150 176.318 175.900 0.446 0.000 0.986 51 Y CA -1.368 56.893 58.100 0.268 0.000 1.175 51 Y CB 0.776 39.367 38.460 0.217 0.000 1.152 51 Y HN 0.102 nan 8.280 nan 0.000 0.511 52 N N 4.892 123.568 118.700 -0.039 0.000 2.439 52 N HA 0.253 4.995 4.740 0.003 0.000 0.249 52 N C 0.417 175.750 175.510 -0.296 0.000 1.003 52 N CA 0.455 53.497 53.050 -0.015 0.000 0.942 52 N CB 1.498 39.975 38.487 -0.016 0.000 1.115 52 N HN 0.916 nan 8.380 nan 0.000 0.505 53 A N 4.071 126.882 122.820 -0.014 0.000 1.877 53 A HA -0.083 4.239 4.320 0.003 0.000 0.216 53 A C 0.767 178.414 177.584 0.105 0.000 1.186 53 A CA 0.828 52.935 52.037 0.117 0.000 0.620 53 A CB -0.391 18.764 19.000 0.257 0.000 0.822 53 A HN 0.658 nan 8.150 nan 0.000 0.443 54 F N 0.214 120.142 119.950 -0.035 0.000 2.308 54 F HA 0.487 5.016 4.527 0.003 0.000 0.370 54 F C 0.891 176.661 175.800 -0.049 0.000 1.100 54 F CA -0.713 57.273 58.000 -0.023 0.000 1.108 54 F CB 1.004 40.005 39.000 0.002 0.000 1.293 54 F HN 0.161 nan 8.300 nan 0.000 0.478 55 E N 3.723 123.583 120.200 -0.567 0.000 2.072 55 E HA 0.220 4.571 4.350 0.003 0.000 0.191 55 E C 0.805 176.978 176.600 -0.712 0.000 0.985 55 E CA 1.415 57.512 56.400 -0.506 0.000 0.801 55 E CB -0.205 29.300 29.700 -0.324 0.000 0.750 55 E HN 0.919 nan 8.360 nan 0.000 0.452 56 G N 0.038 108.092 108.800 -1.244 0.000 2.617 56 G HA2 0.073 4.035 3.960 0.003 0.000 0.686 56 G HA3 0.073 4.035 3.960 0.003 0.000 0.686 56 G C -0.858 173.823 174.900 -0.366 0.000 1.214 56 G CA -0.421 44.244 45.100 -0.725 0.000 0.796 56 G HN 0.483 nan 8.290 nan 0.000 0.654 57 N N -1.360 117.237 118.700 -0.171 0.000 3.364 57 N HA 0.485 5.227 4.740 0.003 0.000 0.294 57 N C 1.218 176.616 175.510 -0.187 0.000 1.562 57 N CA -0.198 52.748 53.050 -0.172 0.000 0.862 57 N CB 0.383 38.782 38.487 -0.147 0.000 1.691 57 N HN 0.833 nan 8.380 nan 0.000 0.572 58 K N -0.904 119.268 120.400 -0.380 0.000 2.152 58 K HA -0.194 4.128 4.320 0.003 0.000 0.206 58 K C 0.774 177.226 176.600 -0.248 0.000 1.048 58 K CA 1.532 57.612 56.287 -0.344 0.000 0.933 58 K CB -0.692 31.514 32.500 -0.491 0.000 0.721 58 K HN 0.488 nan 8.250 nan 0.000 0.447 59 Y N 2.907 123.108 120.300 -0.165 0.000 2.145 59 Y HA -0.196 4.356 4.550 0.003 0.000 0.286 59 Y C 3.159 179.163 175.900 0.174 0.000 1.145 59 Y CA 1.770 59.882 58.100 0.019 0.000 1.148 59 Y CB -1.390 37.036 38.460 -0.057 0.000 0.981 59 Y HN 0.394 nan 8.280 nan 0.000 0.507 60 T N -2.220 112.499 114.554 0.276 0.000 2.857 60 T HA -0.156 4.196 4.350 0.003 0.000 0.266 60 T C 1.681 176.479 174.700 0.165 0.000 1.048 60 T CA 1.273 63.517 62.100 0.239 0.000 1.139 60 T CB -0.445 68.589 68.868 0.277 0.000 0.874 60 T HN 0.391 nan 8.240 nan 0.000 0.455 61 Q N 0.930 120.801 119.800 0.118 0.000 2.135 61 Q HA -0.107 4.235 4.340 0.003 0.000 0.204 61 Q C 2.404 178.484 176.000 0.134 0.000 0.981 61 Q CA 1.621 57.480 55.803 0.094 0.000 0.856 61 Q CB -0.231 28.541 28.738 0.057 0.000 0.902 61 Q HN 0.620 nan 8.270 nan 0.000 0.425 62 K N 0.161 120.691 120.400 0.217 0.000 2.026 62 K HA -0.155 4.167 4.320 0.003 0.000 0.208 62 K C 2.059 178.760 176.600 0.169 0.000 1.048 62 K CA 1.482 57.907 56.287 0.229 0.000 0.929 62 K CB -0.375 32.349 32.500 0.373 0.000 0.713 62 K HN 0.267 nan 8.250 nan 0.000 0.439 63 G N 0.970 109.880 108.800 0.184 0.000 2.422 63 G HA2 -0.258 3.704 3.960 0.003 0.000 0.218 63 G HA3 -0.258 3.704 3.960 0.003 0.000 0.218 63 G C 1.293 176.244 174.900 0.085 0.000 1.146 63 G CA 0.804 45.986 45.100 0.137 0.000 0.769 63 G HN 0.305 nan 8.290 nan 0.000 0.547 64 N N 0.835 119.583 118.700 0.080 0.000 2.106 64 N HA -0.054 4.688 4.740 0.003 0.000 0.188 64 N C 2.147 177.672 175.510 0.025 0.000 1.029 64 N CA 1.090 54.169 53.050 0.048 0.000 0.848 64 N CB -0.351 38.165 38.487 0.048 0.000 1.007 64 N HN 0.498 nan 8.380 nan 0.000 0.423 65 E N 0.352 120.569 120.200 0.029 0.000 2.153 65 E HA -0.041 4.311 4.350 0.003 0.000 0.194 65 E C 1.055 177.632 176.600 -0.039 0.000 0.988 65 E CA 0.620 57.019 56.400 -0.001 0.000 0.811 65 E CB 0.043 29.748 29.700 0.008 0.000 0.746 65 E HN 0.325 nan 8.360 nan 0.000 0.466 66 L N 0.508 121.710 121.223 -0.036 0.000 2.769 66 L HA 0.124 4.466 4.340 0.003 0.000 0.240 66 L C 1.989 178.801 176.870 -0.097 0.000 1.163 66 L CA -0.120 54.643 54.840 -0.127 0.000 0.962 66 L CB 0.113 42.089 42.059 -0.137 0.000 1.258 66 L HN 0.084 nan 8.230 nan 0.000 0.513 67 E N 1.036 121.213 120.200 -0.039 0.000 2.085 67 E HA -0.243 4.109 4.350 0.003 0.000 0.194 67 E C 1.892 178.468 176.600 -0.040 0.000 0.994 67 E CA 2.119 58.508 56.400 -0.019 0.000 0.801 67 E CB 0.356 30.048 29.700 -0.013 0.000 0.743 67 E HN 0.511 nan 8.360 nan 0.000 0.453 68 E N 0.375 120.537 120.200 -0.064 0.000 2.031 68 E HA -0.240 4.112 4.350 0.003 0.000 0.193 68 E C 2.116 178.664 176.600 -0.087 0.000 0.994 68 E CA 1.316 57.675 56.400 -0.067 0.000 0.800 68 E CB -0.895 28.766 29.700 -0.065 0.000 0.752 68 E HN 0.519 nan 8.360 nan 0.000 0.447 69 Q N 0.368 120.067 119.800 -0.169 0.000 2.112 69 Q HA -0.167 4.175 4.340 0.003 0.000 0.206 69 Q C 2.552 178.500 176.000 -0.087 0.000 0.987 69 Q CA 1.659 57.309 55.803 -0.255 0.000 0.858 69 Q CB -0.521 27.828 28.738 -0.648 0.000 0.905 69 Q HN 0.536 nan 8.270 nan 0.000 0.420 70 A N 0.944 123.773 122.820 0.015 0.000 1.877 70 A HA -0.179 4.143 4.320 0.003 0.000 0.216 70 A C 2.031 179.680 177.584 0.109 0.000 1.186 70 A CA 1.220 53.406 52.037 0.249 0.000 0.620 70 A CB -0.621 18.505 19.000 0.211 0.000 0.822 70 A HN 0.310 nan 8.150 nan 0.000 0.443 71 I N -0.535 120.052 120.570 0.029 0.000 2.286 71 I HA -0.243 3.929 4.170 0.003 0.000 0.248 71 I C 2.696 178.815 176.117 0.003 0.000 1.115 71 I CA 1.464 62.762 61.300 -0.003 0.000 1.392 71 I CB -0.225 37.758 38.000 -0.028 0.000 1.065 71 I HN 0.175 nan 8.210 nan 0.000 0.418 72 K N 0.321 120.725 120.400 0.007 0.000 2.057 72 K HA -0.153 4.169 4.320 0.003 0.000 0.207 72 K C 1.956 178.576 176.600 0.034 0.000 1.049 72 K CA 1.124 57.416 56.287 0.008 0.000 0.931 72 K CB -0.894 31.602 32.500 -0.007 0.000 0.714 72 K HN 0.270 nan 8.250 nan 0.000 0.440 73 L N 1.033 122.307 121.223 0.084 0.000 2.093 73 L HA -0.043 4.299 4.340 0.003 0.000 0.208 73 L C 2.135 179.027 176.870 0.037 0.000 1.085 73 L CA 1.837 56.731 54.840 0.090 0.000 0.755 73 L CB -0.815 41.348 42.059 0.173 0.000 0.904 73 L HN 0.170 nan 8.230 nan 0.000 0.435 74 S N -0.166 115.550 115.700 0.027 0.000 2.370 74 S HA -0.145 4.327 4.470 0.003 0.000 0.226 74 S C 1.875 176.469 174.600 -0.011 0.000 1.033 74 S CA 1.200 59.397 58.200 -0.005 0.000 1.011 74 S CB -0.972 62.214 63.200 -0.022 0.000 0.852 74 S HN 0.710 nan 8.310 nan 0.000 0.457 75 G N 1.500 110.294 108.800 -0.009 0.000 2.414 75 G HA2 -0.159 3.803 3.960 0.003 0.000 0.215 75 G HA3 -0.159 3.803 3.960 0.003 0.000 0.215 75 G C 1.649 176.544 174.900 -0.008 0.000 1.188 75 G CA 1.132 46.223 45.100 -0.014 0.000 0.783 75 G HN 0.546 nan 8.290 nan 0.000 0.537 76 V N -1.299 118.616 119.914 0.001 0.000 2.515 76 V HA -0.098 4.024 4.120 0.003 0.000 0.250 76 V C 2.566 178.661 176.094 0.001 0.000 1.058 76 V CA 2.557 64.858 62.300 0.002 0.000 1.064 76 V CB -1.320 30.509 31.823 0.009 0.000 0.675 76 V HN 0.235 nan 8.190 nan 0.000 0.461 77 T N 0.585 115.140 114.554 0.001 0.000 2.803 77 T HA -0.104 4.248 4.350 0.003 0.000 0.269 77 T C 1.868 176.565 174.700 -0.004 0.000 1.052 77 T CA 2.144 64.243 62.100 -0.001 0.000 1.136 77 T CB -0.278 68.588 68.868 -0.004 0.000 0.864 77 T HN 0.591 nan 8.240 nan 0.000 0.467 78 R N -0.242 120.253 120.500 -0.008 0.000 2.397 78 R HA 0.324 4.666 4.340 0.003 0.000 0.241 78 R C 1.477 177.770 176.300 -0.012 0.000 0.914 78 R CA 0.315 56.408 56.100 -0.011 0.000 1.071 78 R CB 0.590 30.879 30.300 -0.017 0.000 1.116 78 R HN 0.337 nan 8.270 nan 0.000 0.524 79 G N 1.811 110.605 108.800 -0.010 0.000 2.198 79 G HA2 -0.278 3.684 3.960 0.003 0.000 0.260 79 G HA3 -0.278 3.684 3.960 0.003 0.000 0.260 79 G C -0.136 174.755 174.900 -0.015 0.000 1.025 79 G CA 0.235 45.328 45.100 -0.011 0.000 0.769 79 G HN 0.163 nan 8.290 nan 0.000 0.507 80 L N -0.414 120.797 121.223 -0.019 0.000 2.346 80 L HA 0.781 5.123 4.340 0.003 0.000 0.274 80 L C 0.647 177.502 176.870 -0.026 0.000 1.007 80 L CA -0.829 53.995 54.840 -0.026 0.000 0.818 80 L CB 2.194 44.233 42.059 -0.034 0.000 1.284 80 L HN 0.229 nan 8.230 nan 0.000 0.424 81 A N 4.621 127.424 122.820 -0.028 0.000 2.343 81 A HA 0.629 4.951 4.320 0.003 0.000 0.305 81 A C -0.488 177.075 177.584 -0.034 0.000 1.308 81 A CA -0.222 51.799 52.037 -0.027 0.000 0.949 81 A CB -0.282 18.704 19.000 -0.024 0.000 1.148 81 A HN 0.593 nan 8.150 nan 0.000 0.545 82 L N 2.189 123.391 121.223 -0.034 0.000 2.331 82 L HA 0.544 4.886 4.340 0.003 0.000 0.275 82 L C 0.265 177.113 176.870 -0.038 0.000 1.022 82 L CA -0.853 53.961 54.840 -0.043 0.000 0.812 82 L CB 2.085 44.116 42.059 -0.047 0.000 1.257 82 L HN 0.494 nan 8.230 nan 0.000 0.435 83 K N 0.583 120.959 120.400 -0.040 0.000 2.385 83 K HA 0.361 4.683 4.320 0.003 0.000 0.248 83 K C -0.771 175.805 176.600 -0.041 0.000 0.955 83 K CA -1.158 55.110 56.287 -0.033 0.000 0.816 83 K CB 2.228 34.715 32.500 -0.022 0.000 1.250 83 K HN 0.474 nan 8.250 nan 0.000 0.434 84 K N 1.890 122.267 120.400 -0.039 0.000 2.436 84 K HA -0.011 4.310 4.320 0.003 0.000 0.282 84 K C 0.111 176.688 176.600 -0.038 0.000 1.044 84 K CA 0.316 56.574 56.287 -0.048 0.000 1.028 84 K CB -0.278 32.199 32.500 -0.038 0.000 0.919 84 K HN 0.613 nan 8.250 nan 0.000 0.474 85 N N 2.287 120.948 118.700 -0.064 0.000 2.458 85 N HA -0.057 4.685 4.740 0.003 0.000 0.258 85 N C 0.008 175.515 175.510 -0.006 0.000 1.219 85 N CA 0.605 53.635 53.050 -0.034 0.000 0.902 85 N CB 0.697 39.105 38.487 -0.131 0.000 1.076 85 N HN 0.657 nan 8.380 nan 0.000 0.455 86 T N -0.713 113.868 114.554 0.045 0.000 3.132 86 T HA 0.131 4.483 4.350 0.003 0.000 0.274 86 T C -0.051 174.695 174.700 0.077 0.000 1.011 86 T CA -0.523 61.604 62.100 0.046 0.000 0.899 86 T CB -0.624 68.265 68.868 0.034 0.000 1.089 86 T HN 0.708 nan 8.240 nan 0.000 0.543 87 E N 1.127 121.408 120.200 0.136 0.000 2.204 87 E HA 0.519 4.871 4.350 0.003 0.000 0.276 87 E C -0.446 176.272 176.600 0.196 0.000 0.974 87 E CA -1.206 55.279 56.400 0.142 0.000 0.815 87 E CB 1.517 31.289 29.700 0.120 0.000 1.119 87 E HN 0.237 nan 8.360 nan 0.000 0.393 88 R N 2.912 123.474 120.500 0.104 0.000 2.265 88 R HA 0.318 4.660 4.340 0.003 0.000 0.319 88 R C -0.526 175.761 176.300 -0.022 0.000 1.006 88 R CA -0.407 55.754 56.100 0.101 0.000 0.880 88 R CB 0.859 31.201 30.300 0.070 0.000 1.077 88 R HN 0.593 nan 8.270 nan 0.000 0.454 89 R N 2.210 122.636 120.500 -0.123 0.000 2.758 89 R HA 0.372 4.714 4.340 0.003 0.000 0.265 89 R C -0.690 175.493 176.300 -0.195 0.000 1.016 89 R CA -0.827 55.085 56.100 -0.314 0.000 1.040 89 R CB 1.730 31.576 30.300 -0.757 0.000 1.152 89 R HN 0.800 nan 8.270 nan 0.000 0.503 90 E N 0.438 120.505 120.200 -0.221 0.000 2.412 90 E HA 0.284 4.636 4.350 0.003 0.000 0.279 90 E C -1.341 175.120 176.600 -0.232 0.000 0.984 90 E CA -1.038 55.253 56.400 -0.182 0.000 0.788 90 E CB 1.578 31.214 29.700 -0.107 0.000 1.277 90 E HN 0.623 nan 8.360 nan 0.000 0.455 91 N N 0.157 118.712 118.700 -0.242 0.000 3.427 91 N HA 0.200 4.942 4.740 0.003 0.000 0.364 91 N C 0.238 175.643 175.510 -0.174 0.000 1.538 91 N CA -0.612 52.290 53.050 -0.247 0.000 0.662 91 N CB 0.017 38.251 38.487 -0.421 0.000 1.881 91 N HN 0.439 nan 8.380 nan 0.000 0.634 92 E N -1.010 119.082 120.200 -0.181 0.000 2.482 92 E HA 0.134 4.486 4.350 0.003 0.000 0.196 92 E C 0.289 176.578 176.600 -0.517 0.000 1.047 92 E CA 0.564 56.751 56.400 -0.355 0.000 0.869 92 E CB -0.306 29.093 29.700 -0.502 0.000 0.836 92 E HN 0.542 nan 8.360 nan 0.000 0.520 93 F N -0.225 119.707 119.950 -0.031 0.000 2.577 93 F HA 0.260 4.788 4.527 0.003 0.000 0.276 93 F C 1.272 177.063 175.800 -0.015 0.000 1.032 93 F CA -0.255 57.758 58.000 0.022 0.000 1.297 93 F CB 0.514 39.606 39.000 0.154 0.000 1.061 93 F HN -0.154 nan 8.300 nan 0.000 0.680 94 I N -1.742 118.895 120.570 0.111 0.000 3.074 94 I HA 0.785 4.956 4.170 0.003 0.000 0.310 94 I C -0.721 175.392 176.117 -0.006 0.000 1.153 94 I CA -0.814 60.524 61.300 0.063 0.000 0.993 94 I CB 2.346 40.415 38.000 0.114 0.000 1.237 94 I HN -0.059 nan 8.210 nan 0.000 0.443 95 T N -0.165 114.407 114.554 0.031 0.000 2.906 95 T HA 0.905 5.256 4.350 0.003 0.000 0.295 95 T C -0.415 174.364 174.700 0.133 0.000 1.061 95 T CA -0.577 61.547 62.100 0.040 0.000 1.000 95 T CB 1.693 70.582 68.868 0.035 0.000 1.103 95 T HN 1.343 nan 8.240 nan 0.000 0.486 96 G N 0.329 109.254 108.800 0.209 0.000 2.732 96 G HA2 0.554 4.516 3.960 0.003 0.000 0.296 96 G HA3 0.554 4.516 3.960 0.003 0.000 0.296 96 G C -1.950 173.214 174.900 0.440 0.000 1.448 96 G CA -0.789 44.575 45.100 0.441 0.000 0.911 96 G HN 0.925 nan 8.290 nan 0.000 0.528 97 E N 0.496 120.903 120.200 0.346 0.000 2.279 97 E HA 0.449 4.801 4.350 0.003 0.000 0.252 97 E C 0.498 176.936 176.600 -0.271 0.000 0.894 97 E CA -0.865 55.625 56.400 0.150 0.000 0.785 97 E CB 0.733 30.498 29.700 0.108 0.000 1.237 97 E HN 0.824 nan 8.360 nan 0.000 0.418 98 C N 2.359 121.161 119.300 -0.829 0.000 2.563 98 C HA 0.410 4.872 4.460 0.003 0.000 0.358 98 C C 1.329 175.950 174.990 -0.615 0.000 1.336 98 C CA -0.393 57.883 59.018 -1.236 0.000 2.454 98 C CB 0.838 27.597 27.740 -1.634 0.000 2.448 98 C HN 0.764 nan 8.230 nan 0.000 0.670 99 D N 0.521 120.643 120.400 -0.463 0.000 2.106 99 D HA 0.156 4.798 4.640 0.003 0.000 0.203 99 D C 0.475 176.628 176.300 -0.244 0.000 0.977 99 D CA 1.486 55.329 54.000 -0.262 0.000 0.844 99 D CB 0.018 40.706 40.800 -0.186 0.000 1.002 99 D HN 0.671 nan 8.370 nan 0.000 0.461 100 I N -0.099 120.310 120.570 -0.268 0.000 2.533 100 I HA 0.207 4.379 4.170 0.003 0.000 0.290 100 I C -1.288 174.706 176.117 -0.205 0.000 1.056 100 I CA -1.161 60.024 61.300 -0.192 0.000 1.057 100 I CB 2.396 40.317 38.000 -0.131 0.000 1.240 100 I HN -0.166 nan 8.210 nan 0.000 0.423 101 Y N 6.698 126.806 120.300 -0.320 0.000 2.341 101 Y HA 0.644 5.196 4.550 0.003 0.000 0.338 101 Y C -1.121 174.695 175.900 -0.140 0.000 0.965 101 Y CA -1.327 56.586 58.100 -0.313 0.000 1.108 101 Y CB 1.664 39.889 38.460 -0.392 0.000 1.180 101 Y HN 0.246 nan 8.280 nan 0.000 0.458 102 V N 10.040 129.752 119.914 -0.336 0.000 2.250 102 V HA 0.263 4.385 4.120 0.003 0.000 0.268 102 V C -1.814 173.986 176.094 -0.491 0.000 1.043 102 V CA -1.322 60.755 62.300 -0.373 0.000 0.814 102 V CB 1.037 32.761 31.823 -0.165 0.000 1.072 102 V HN 0.712 nan 8.190 nan 0.000 0.451 103 P HA -0.128 nan 4.420 nan 0.000 0.217 103 P C 1.725 178.920 177.300 -0.174 0.000 1.150 103 P CA 1.537 64.325 63.100 -0.519 0.000 0.832 103 P CB 0.227 31.648 31.700 -0.465 0.000 0.787 104 S N 0.736 116.338 115.700 -0.163 0.000 2.407 104 S HA -0.172 4.300 4.470 0.003 0.000 0.235 104 S C 1.786 176.354 174.600 -0.052 0.000 1.036 104 S CA 1.194 59.344 58.200 -0.084 0.000 1.013 104 S CB -0.969 62.181 63.200 -0.083 0.000 0.820 104 S HN 0.272 nan 8.310 nan 0.000 0.476 105 R N 0.450 120.914 120.500 -0.060 0.000 2.543 105 R HA 0.265 4.607 4.340 0.003 0.000 0.323 105 R C -0.471 175.836 176.300 0.013 0.000 1.002 105 R CA -0.297 55.791 56.100 -0.021 0.000 1.106 105 R CB 0.257 30.542 30.300 -0.025 0.000 1.280 105 R HN 0.170 nan 8.270 nan 0.000 0.549 106 K N 1.040 121.459 120.400 0.032 0.000 3.278 106 K HA -0.197 4.125 4.320 0.003 0.000 0.270 106 K C -0.816 175.858 176.600 0.122 0.000 0.955 106 K CA 0.607 56.963 56.287 0.115 0.000 0.723 106 K CB -1.214 31.349 32.500 0.106 0.000 1.382 106 K HN 0.120 nan 8.250 nan 0.000 0.461 107 L N 0.710 121.993 121.223 0.100 0.000 2.410 107 L HA 0.539 4.881 4.340 0.003 0.000 0.270 107 L C -0.643 176.275 176.870 0.081 0.000 0.983 107 L CA -0.772 54.109 54.840 0.068 0.000 0.822 107 L CB 1.427 43.491 42.059 0.009 0.000 1.285 107 L HN 0.058 nan 8.230 nan 0.000 0.409 108 I N 5.774 126.378 120.570 0.056 0.000 2.392 108 I HA 0.422 4.594 4.170 0.003 0.000 0.295 108 I C -0.167 175.921 176.117 -0.049 0.000 0.985 108 I CA -0.339 60.946 61.300 -0.025 0.000 1.221 108 I CB 1.599 39.587 38.000 -0.020 0.000 1.366 108 I HN 0.582 nan 8.210 nan 0.000 0.467 109 I N 4.835 125.343 120.570 -0.102 0.000 2.474 109 I HA 0.355 4.527 4.170 0.003 0.000 0.294 109 I C -0.264 175.768 176.117 -0.141 0.000 1.005 109 I CA -0.481 60.758 61.300 -0.102 0.000 1.113 109 I CB 2.299 40.244 38.000 -0.091 0.000 1.289 109 I HN 0.454 nan 8.210 nan 0.000 0.436 110 D N 4.060 124.377 120.400 -0.139 0.000 2.649 110 D HA 0.283 4.925 4.640 0.003 0.000 0.249 110 D C -0.924 175.247 176.300 -0.215 0.000 1.112 110 D CA -0.241 53.658 54.000 -0.168 0.000 0.850 110 D CB 2.298 43.017 40.800 -0.136 0.000 1.399 110 D HN 0.587 nan 8.370 nan 0.000 0.503 111 T N 0.816 115.262 114.554 -0.180 0.000 2.799 111 T HA 0.491 4.843 4.350 0.003 0.000 0.286 111 T C -0.185 174.396 174.700 -0.197 0.000 0.973 111 T CA -0.823 61.181 62.100 -0.160 0.000 1.035 111 T CB 1.647 70.480 68.868 -0.059 0.000 0.932 111 T HN 0.108 nan 8.240 nan 0.000 0.469 112 K N 2.836 123.091 120.400 -0.241 0.000 2.483 112 K HA 0.355 4.677 4.320 0.003 0.000 0.256 112 K C -0.950 175.669 176.600 0.032 0.000 0.961 112 K CA -0.538 55.642 56.287 -0.178 0.000 0.873 112 K CB 1.437 33.699 32.500 -0.395 0.000 1.107 112 K HN 0.718 nan 8.250 nan 0.000 0.432 113 C N 2.790 122.153 119.300 0.105 0.000 2.252 113 C HA 0.194 4.656 4.460 0.003 0.000 0.342 113 C C 0.804 175.927 174.990 0.222 0.000 1.110 113 C CA -0.478 58.645 59.018 0.173 0.000 1.581 113 C CB -1.222 26.651 27.740 0.221 0.000 2.087 113 C HN 0.649 nan 8.230 nan 0.000 0.500 114 S N 2.791 118.622 115.700 0.219 0.000 2.563 114 S HA -0.045 4.427 4.470 0.003 0.000 0.284 114 S C 1.034 175.794 174.600 0.268 0.000 1.331 114 S CA -0.325 58.031 58.200 0.260 0.000 1.047 114 S CB 0.593 63.967 63.200 0.289 0.000 0.859 114 S HN 0.953 nan 8.310 nan 0.000 0.514 115 W N 3.043 124.430 121.300 0.145 0.000 2.378 115 W HA -0.095 4.566 4.660 0.003 0.000 0.313 115 W C 0.108 176.706 176.519 0.130 0.000 1.197 115 W CA 1.932 59.388 57.345 0.185 0.000 1.304 115 W CB -0.024 29.596 29.460 0.268 0.000 1.148 115 W HN 0.848 nan 8.180 nan 0.000 0.494 116 D N -2.824 117.640 120.400 0.107 0.000 2.626 116 D HA 0.132 4.774 4.640 0.003 0.000 0.278 116 D C 0.669 177.027 176.300 0.097 0.000 1.211 116 D CA -0.610 53.381 54.000 -0.016 0.000 0.903 116 D CB 0.221 41.026 40.800 0.007 0.000 1.408 116 D HN 0.010 nan 8.370 nan 0.000 0.454 117 I N 0.397 121.029 120.570 0.103 0.000 2.208 117 I HA -0.111 4.061 4.170 0.003 0.000 0.245 117 I C 2.409 178.696 176.117 0.284 0.000 1.097 117 I CA 1.999 63.453 61.300 0.258 0.000 1.363 117 I CB -0.424 37.685 38.000 0.183 0.000 1.051 117 I HN 0.669 nan 8.210 nan 0.000 0.413 118 G N 0.220 109.135 108.800 0.191 0.000 2.440 118 G HA2 -0.281 3.681 3.960 0.003 0.000 0.218 118 G HA3 -0.281 3.681 3.960 0.003 0.000 0.218 118 G C 1.756 176.744 174.900 0.147 0.000 1.154 118 G CA 1.179 46.379 45.100 0.168 0.000 0.767 118 G HN 0.526 nan 8.290 nan 0.000 0.552 119 S N -0.804 114.987 115.700 0.151 0.000 2.486 119 S HA 0.099 4.570 4.470 0.003 0.000 0.220 119 S C 0.954 175.583 174.600 0.048 0.000 1.011 119 S CA -0.110 58.148 58.200 0.096 0.000 0.921 119 S CB -0.206 63.069 63.200 0.126 0.000 0.785 119 S HN 0.473 nan 8.310 nan 0.000 0.517 120 H N 4.866 123.910 119.070 -0.043 0.000 2.848 120 H HA 0.338 4.895 4.556 0.003 0.000 0.317 120 H C -2.724 172.420 175.328 -0.306 0.000 1.046 120 H CA -1.526 54.387 56.048 -0.224 0.000 1.470 120 H CB 0.897 30.411 29.762 -0.412 0.000 1.483 120 H HN 0.108 nan 8.280 nan 0.000 0.548 121 P HA 0.033 nan 4.420 nan 0.000 0.251 121 P C -0.042 176.779 177.300 -0.799 0.000 1.718 121 P CA 0.020 62.681 63.100 -0.733 0.000 1.119 121 P CB -0.362 30.840 31.700 -0.829 0.000 1.762 122 F N 1.111 120.687 119.950 -0.623 0.000 2.171 122 F HA -0.055 4.474 4.527 0.003 0.000 0.300 122 F C 1.232 176.670 175.800 -0.602 0.000 1.090 122 F CA 1.270 58.889 58.000 -0.635 0.000 1.293 122 F CB -0.492 37.919 39.000 -0.981 0.000 1.013 122 F HN 0.087 nan 8.300 nan 0.000 0.486 123 F N -0.282 119.710 119.950 0.070 0.000 2.397 123 F HA 0.247 4.776 4.527 0.003 0.000 0.331 123 F C 1.568 177.352 175.800 -0.028 0.000 1.090 123 F CA -1.044 56.974 58.000 0.030 0.000 1.065 123 F CB 0.342 39.355 39.000 0.022 0.000 1.184 123 F HN -0.304 nan 8.300 nan 0.000 0.499 124 T N 0.191 114.846 114.554 0.169 0.000 2.652 124 T HA -0.227 4.125 4.350 0.003 0.000 0.267 124 T C 1.630 176.360 174.700 0.051 0.000 1.039 124 T CA 1.940 64.087 62.100 0.078 0.000 1.153 124 T CB -0.309 68.605 68.868 0.075 0.000 0.863 124 T HN 0.741 nan 8.240 nan 0.000 0.428 125 D N 1.381 121.820 120.400 0.065 0.000 2.117 125 D HA -0.163 4.479 4.640 0.003 0.000 0.197 125 D C 1.934 178.240 176.300 0.010 0.000 0.987 125 D CA 1.264 55.282 54.000 0.029 0.000 0.829 125 D CB -0.680 40.130 40.800 0.017 0.000 0.961 125 D HN 0.523 nan 8.370 nan 0.000 0.460 126 E N 0.659 120.880 120.200 0.035 0.000 2.077 126 E HA -0.162 4.190 4.350 0.003 0.000 0.193 126 E C 2.106 178.617 176.600 -0.149 0.000 0.989 126 E CA 1.193 57.583 56.400 -0.017 0.000 0.800 126 E CB -0.137 29.607 29.700 0.073 0.000 0.746 126 E HN 0.333 nan 8.360 nan 0.000 0.452 127 A N 0.703 123.408 122.820 -0.192 0.000 1.873 127 A HA -0.235 4.087 4.320 0.003 0.000 0.215 127 A C 2.070 179.582 177.584 -0.120 0.000 1.186 127 A CA 1.599 53.431 52.037 -0.341 0.000 0.616 127 A CB -0.562 18.301 19.000 -0.228 0.000 0.823 127 A HN 0.297 nan 8.150 nan 0.000 0.442 128 Q N -0.546 119.241 119.800 -0.021 0.000 2.061 128 Q HA -0.229 4.112 4.340 0.003 0.000 0.204 128 Q C 2.058 178.060 176.000 0.003 0.000 0.984 128 Q CA 1.981 57.800 55.803 0.026 0.000 0.846 128 Q CB -0.188 28.563 28.738 0.022 0.000 0.902 128 Q HN 0.783 nan 8.270 nan 0.000 0.421 129 E N 0.346 120.527 120.200 -0.033 0.000 2.072 129 E HA -0.189 4.163 4.350 0.003 0.000 0.191 129 E C 1.874 178.432 176.600 -0.070 0.000 0.985 129 E CA 0.855 57.228 56.400 -0.045 0.000 0.801 129 E CB 0.025 29.695 29.700 -0.049 0.000 0.750 129 E HN 0.153 nan 8.360 nan 0.000 0.452 130 K N 0.540 120.872 120.400 -0.113 0.000 2.057 130 K HA -0.140 4.182 4.320 0.003 0.000 0.207 130 K C 2.066 178.636 176.600 -0.050 0.000 1.049 130 K CA 1.156 57.362 56.287 -0.136 0.000 0.931 130 K CB -0.075 32.254 32.500 -0.285 0.000 0.714 130 K HN 0.083 nan 8.250 nan 0.000 0.440 131 A N 1.274 124.165 122.820 0.120 0.000 1.933 131 A HA -0.180 4.142 4.320 0.003 0.000 0.218 131 A C 2.017 179.593 177.584 -0.013 0.000 1.175 131 A CA 1.600 53.773 52.037 0.227 0.000 0.628 131 A CB -0.372 18.838 19.000 0.350 0.000 0.814 131 A HN 0.317 nan 8.150 nan 0.000 0.444 132 K N -0.336 120.048 120.400 -0.026 0.000 2.007 132 K HA -0.131 4.190 4.320 0.003 0.000 0.206 132 K C 2.393 178.927 176.600 -0.111 0.000 1.047 132 K CA 1.564 57.820 56.287 -0.052 0.000 0.937 132 K CB -0.143 32.340 32.500 -0.028 0.000 0.718 132 K HN 0.267 nan 8.250 nan 0.000 0.438 133 K N 0.076 120.399 120.400 -0.128 0.000 2.057 133 K HA -0.047 4.275 4.320 0.003 0.000 0.207 133 K C 1.847 178.294 176.600 -0.256 0.000 1.049 133 K CA 1.305 57.503 56.287 -0.148 0.000 0.931 133 K CB -0.458 31.966 32.500 -0.126 0.000 0.714 133 K HN 0.440 nan 8.250 nan 0.000 0.440 134 A N -1.122 121.437 122.820 -0.434 0.000 2.208 134 A HA 0.370 4.692 4.320 0.003 0.000 0.209 134 A C 1.764 178.784 177.584 -0.939 0.000 1.161 134 A CA 1.097 52.674 52.037 -0.766 0.000 0.782 134 A CB -0.639 17.623 19.000 -1.230 0.000 0.816 134 A HN 1.190 nan 8.150 nan 0.000 0.477 135 G N -2.095 106.372 108.800 -0.555 0.000 2.148 135 G HA2 -0.340 3.622 3.960 0.003 0.000 0.254 135 G HA3 -0.340 3.622 3.960 0.003 0.000 0.254 135 G C 0.552 175.367 174.900 -0.143 0.000 0.981 135 G CA 0.651 45.563 45.100 -0.313 0.000 0.670 135 G HN 0.445 nan 8.290 nan 0.000 0.528 136 Y N 1.616 121.855 120.300 -0.102 0.000 2.352 136 Y HA -0.017 4.535 4.550 0.003 0.000 0.292 136 Y C 2.556 178.429 175.900 -0.046 0.000 1.136 136 Y CA 0.966 59.023 58.100 -0.072 0.000 1.227 136 Y CB -0.523 37.907 38.460 -0.049 0.000 0.991 136 Y HN 0.515 nan 8.280 nan 0.000 0.545 137 D N 0.147 120.618 120.400 0.119 0.000 2.104 137 D HA -0.191 4.451 4.640 0.003 0.000 0.194 137 D C 1.816 178.141 176.300 0.041 0.000 0.994 137 D CA 1.471 55.513 54.000 0.070 0.000 0.830 137 D CB -0.701 40.126 40.800 0.046 0.000 0.959 137 D HN 0.200 nan 8.370 nan 0.000 0.452 138 I N 0.735 121.324 120.570 0.030 0.000 2.353 138 I HA -0.093 4.079 4.170 0.003 0.000 0.248 138 I C 1.746 177.860 176.117 -0.006 0.000 1.119 138 I CA 0.368 61.679 61.300 0.018 0.000 1.417 138 I CB -1.426 36.594 38.000 0.034 0.000 1.078 138 I HN 0.236 nan 8.210 nan 0.000 0.421 142 G N 0.766 109.631 108.800 0.109 0.000 2.418 142 G HA2 -0.148 3.814 3.960 0.003 0.000 0.217 142 G HA3 -0.148 3.814 3.960 0.003 0.000 0.217 142 G C 0.596 175.674 174.900 0.297 0.000 1.158 142 G CA 0.818 46.041 45.100 0.205 0.000 0.771 142 G HN 0.057 nan 8.290 nan 0.000 0.545 146 L N 0.294 121.610 121.223 0.155 0.000 2.201 146 L HA -0.087 4.255 4.340 0.003 0.000 0.212 146 L C 1.822 178.535 176.870 -0.261 0.000 1.105 146 L CA 1.236 55.974 54.840 -0.170 0.000 0.775 146 L CB -0.397 41.581 42.059 -0.135 0.000 0.913 146 L HN 0.062 nan 8.230 nan 0.000 0.440 147 W N -0.411 120.852 121.300 -0.062 0.000 3.005 147 W HA 0.100 4.761 4.660 0.002 0.000 0.374 147 W C 0.029 176.507 176.519 -0.068 0.000 1.076 147 W CA -0.324 56.897 57.345 -0.207 0.000 1.794 147 W CB 0.430 29.657 29.460 -0.389 0.000 1.113 147 W HN 0.161 nan 8.180 nan 0.000 0.584 148 D N 0.489 121.003 120.400 0.191 0.000 2.697 148 D HA -0.165 4.477 4.640 0.003 0.000 0.238 148 D C -0.053 176.382 176.300 0.224 0.000 1.152 148 D CA 0.934 55.048 54.000 0.190 0.000 0.666 148 D CB -1.395 39.485 40.800 0.134 0.000 1.037 148 D HN -0.076 nan 8.370 nan 0.000 0.423 149 C N -0.272 119.175 119.300 0.245 0.000 2.470 149 C HA 0.313 4.775 4.460 0.003 0.000 0.341 149 C C 1.620 176.706 174.990 0.161 0.000 1.190 149 C CA -0.774 58.378 59.018 0.224 0.000 1.904 149 C CB 1.868 29.759 27.740 0.251 0.000 2.354 149 C HN 0.246 nan 8.230 nan 0.000 0.509 150 D N -0.174 120.302 120.400 0.126 0.000 2.355 150 D HA 0.066 4.708 4.640 0.003 0.000 0.206 150 D C 0.482 176.827 176.300 0.076 0.000 1.010 150 D CA 0.801 54.854 54.000 0.088 0.000 0.875 150 D CB 0.351 41.193 40.800 0.069 0.000 0.966 150 D HN 0.814 nan 8.370 nan 0.000 0.512 151 Q N -0.619 119.230 119.800 0.081 0.000 2.511 151 Q HA 0.710 5.051 4.340 0.003 0.000 0.289 151 Q C -1.788 174.254 176.000 0.069 0.000 1.021 151 Q CA -1.171 54.670 55.803 0.065 0.000 0.785 151 Q CB 2.426 31.191 28.738 0.045 0.000 1.472 151 Q HN -0.117 nan 8.270 nan 0.000 0.411 152 A N 1.303 124.157 122.820 0.056 0.000 2.435 152 A HA 0.673 4.994 4.320 0.003 0.000 0.304 152 A C -1.456 176.140 177.584 0.021 0.000 1.064 152 A CA -0.678 51.387 52.037 0.047 0.000 0.727 152 A CB 2.169 21.212 19.000 0.072 0.000 1.284 152 A HN 0.674 nan 8.150 nan 0.000 0.415 153 Q N 1.141 120.938 119.800 -0.006 0.000 2.292 153 Q HA 0.504 4.846 4.340 0.003 0.000 0.270 153 Q C -1.401 174.555 176.000 -0.072 0.000 1.024 153 Q CA -0.267 55.522 55.803 -0.023 0.000 0.768 153 Q CB 2.463 31.188 28.738 -0.021 0.000 1.250 153 Q HN 0.693 nan 8.270 nan 0.000 0.447 154 I N 2.356 122.864 120.570 -0.102 0.000 2.297 154 I HA 0.168 4.340 4.170 0.003 0.000 0.291 154 I C -0.522 175.422 176.117 -0.290 0.000 1.033 154 I CA -0.474 60.669 61.300 -0.261 0.000 1.253 154 I CB 0.865 38.660 38.000 -0.341 0.000 1.396 154 I HN 0.379 nan 8.210 nan 0.000 0.476 155 D N 7.297 127.527 120.400 -0.283 0.000 2.411 155 D HA 0.239 4.881 4.640 0.003 0.000 0.225 155 D C -0.451 175.695 176.300 -0.256 0.000 1.156 155 D CA -0.084 53.806 54.000 -0.184 0.000 0.874 155 D CB 0.425 41.159 40.800 -0.111 0.000 1.034 155 D HN 0.114 nan 8.370 nan 0.000 0.502 156 F N 1.484 121.392 119.950 -0.071 0.000 2.472 156 F HA 0.223 4.752 4.527 0.004 0.000 0.364 156 F C 0.663 176.471 175.800 0.012 0.000 1.090 156 F CA -0.324 57.639 58.000 -0.061 0.000 1.188 156 F CB 0.700 39.596 39.000 -0.174 0.000 1.105 156 F HN -0.035 nan 8.300 nan 0.000 0.536 157 V N 5.378 125.366 119.914 0.124 0.000 2.638 157 V HA 0.372 4.494 4.120 0.003 0.000 0.306 157 V C -0.941 174.916 176.094 -0.394 0.000 1.052 157 V CA -0.851 61.332 62.300 -0.194 0.000 0.885 157 V CB 2.039 33.664 31.823 -0.329 0.000 0.999 157 V HN 0.460 nan 8.190 nan 0.000 0.424 158 L N 5.750 126.496 121.223 -0.796 0.000 2.276 158 L HA 0.729 5.071 4.340 0.003 0.000 0.286 158 L C -1.132 175.339 176.870 -0.665 0.000 1.024 158 L CA 0.289 54.680 54.840 -0.749 0.000 0.826 158 L CB 0.504 41.897 42.059 -1.110 0.000 1.211 158 L HN 0.434 nan 8.230 nan 0.000 0.422 159 F N 4.949 124.795 119.950 -0.172 0.000 2.541 159 F HA 0.714 5.243 4.527 0.003 0.000 0.331 159 F C -1.881 173.827 175.800 -0.152 0.000 1.057 159 F CA -2.413 55.507 58.000 -0.134 0.000 0.975 159 F CB 0.550 39.495 39.000 -0.091 0.000 1.246 159 F HN 0.392 nan 8.300 nan 0.000 0.484 160 P HA 0.055 nan 4.420 nan 0.000 0.267 160 P C -0.577 176.677 177.300 -0.076 0.000 1.200 160 P CA -0.086 62.987 63.100 -0.044 0.000 0.772 160 P CB 0.252 31.932 31.700 -0.033 0.000 0.855 161 T N 5.041 119.478 114.554 -0.194 0.000 2.834 161 T HA 0.226 4.578 4.350 0.003 0.000 0.298 161 T C -2.105 172.518 174.700 -0.128 0.000 0.966 161 T CA -0.877 61.071 62.100 -0.254 0.000 1.141 161 T CB -0.432 68.090 68.868 -0.576 0.000 0.905 161 T HN 0.300 nan 8.240 nan 0.000 0.535 162 P HA 0.123 nan 4.420 nan 0.000 0.265 162 P C 0.996 178.286 177.300 -0.016 0.000 1.193 162 P CA -0.132 62.949 63.100 -0.032 0.000 0.765 162 P CB 0.492 32.187 31.700 -0.009 0.000 0.823 163 L N 2.687 123.902 121.223 -0.013 0.000 2.081 163 L HA -0.288 4.054 4.340 0.003 0.000 0.212 163 L C 2.030 178.912 176.870 0.021 0.000 1.080 163 L CA 2.362 57.203 54.840 0.001 0.000 0.754 163 L CB -0.806 41.253 42.059 -0.001 0.000 0.893 163 L HN 0.520 nan 8.230 nan 0.000 0.433 164 N N -0.201 118.512 118.700 0.022 0.000 2.520 164 N HA -0.164 4.577 4.740 0.003 0.000 0.185 164 N C 1.363 176.907 175.510 0.057 0.000 1.068 164 N CA 0.927 53.996 53.050 0.031 0.000 0.911 164 N CB -0.176 38.323 38.487 0.021 0.000 0.961 164 N HN 0.363 nan 8.380 nan 0.000 0.446 165 L N -0.178 121.098 121.223 0.088 0.000 2.693 165 L HA 0.353 4.695 4.340 0.003 0.000 0.235 165 L C 0.134 177.146 176.870 0.238 0.000 1.127 165 L CA -0.204 54.735 54.840 0.165 0.000 0.914 165 L CB 0.179 42.383 42.059 0.243 0.000 1.193 165 L HN 0.200 nan 8.230 nan 0.000 0.502 166 I N 1.054 121.715 120.570 0.152 0.000 2.291 166 I HA 0.062 4.234 4.170 0.003 0.000 0.292 166 I C 0.987 177.183 176.117 0.132 0.000 1.064 166 I CA -0.148 61.253 61.300 0.168 0.000 1.269 166 I CB 1.054 39.105 38.000 0.085 0.000 1.418 166 I HN 0.163 nan 8.210 nan 0.000 0.485 167 S N 5.135 120.932 115.700 0.162 0.000 2.606 167 S HA 0.263 4.735 4.470 0.003 0.000 0.257 167 S C 1.494 176.140 174.600 0.077 0.000 1.327 167 S CA -0.028 58.243 58.200 0.118 0.000 0.984 167 S CB 1.441 64.731 63.200 0.150 0.000 0.941 167 S HN 0.686 nan 8.310 nan 0.000 0.576 168 A N 0.530 123.359 122.820 0.015 0.000 1.948 168 A HA -0.079 4.243 4.320 0.003 0.000 0.220 168 A C 1.714 179.103 177.584 -0.326 0.000 1.177 168 A CA 1.658 53.580 52.037 -0.191 0.000 0.636 168 A CB -1.264 17.545 19.000 -0.318 0.000 0.815 168 A HN 0.917 nan 8.150 nan 0.000 0.449 169 Y N 0.149 120.489 120.300 0.068 0.000 2.482 169 Y HA 0.113 4.665 4.550 0.003 0.000 0.270 169 Y C 0.361 176.325 175.900 0.106 0.000 1.152 169 Y CA -0.452 57.694 58.100 0.076 0.000 1.292 169 Y CB 0.113 38.613 38.460 0.066 0.000 1.070 169 Y HN 0.185 nan 8.280 nan 0.000 0.528 170 D N -0.338 120.194 120.400 0.220 0.000 2.329 170 D HA 0.067 4.709 4.640 0.003 0.000 0.246 170 D C -0.191 176.207 176.300 0.162 0.000 1.111 170 D CA 0.013 54.153 54.000 0.234 0.000 0.941 170 D CB 1.502 42.477 40.800 0.292 0.000 1.169 170 D HN -0.123 nan 8.370 nan 0.000 0.441 171 S N 0.535 116.334 115.700 0.165 0.000 2.422 171 S HA 0.119 4.591 4.470 0.003 0.000 0.308 171 S C 0.529 175.191 174.600 0.103 0.000 1.097 171 S CA -0.761 57.524 58.200 0.141 0.000 1.099 171 S CB 0.667 63.974 63.200 0.178 0.000 0.976 171 S HN 0.134 nan 8.310 nan 0.000 0.471 172 D N 3.553 124.010 120.400 0.094 0.000 2.123 172 D HA -0.124 4.518 4.640 0.003 0.000 0.196 172 D C 1.308 177.663 176.300 0.093 0.000 0.992 172 D CA 1.240 55.281 54.000 0.069 0.000 0.833 172 D CB -0.246 40.597 40.800 0.072 0.000 0.954 172 D HN 0.687 nan 8.370 nan 0.000 0.455 173 F N 1.576 121.527 119.950 0.001 0.000 2.102 173 F HA -0.158 4.371 4.527 0.003 0.000 0.298 173 F C 2.027 177.826 175.800 -0.001 0.000 1.105 173 F CA 1.516 59.517 58.000 0.001 0.000 1.239 173 F CB 0.011 39.017 39.000 0.009 0.000 0.991 173 F HN -0.166 nan 8.300 nan 0.000 0.474 174 K N 0.031 120.412 120.400 -0.032 0.000 2.062 174 K HA -0.020 4.302 4.320 0.003 0.000 0.205 174 K C 2.011 178.520 176.600 -0.152 0.000 1.051 174 K CA 1.561 57.769 56.287 -0.132 0.000 0.941 174 K CB -0.270 32.256 32.500 0.044 0.000 0.719 174 K HN 0.314 nan 8.250 nan 0.000 0.440 175 L N 0.327 121.477 121.223 -0.121 0.000 2.418 175 L HA 0.033 4.375 4.340 0.003 0.000 0.218 175 L C 1.827 178.579 176.870 -0.196 0.000 1.125 175 L CA 0.654 55.368 54.840 -0.210 0.000 0.835 175 L CB -0.032 41.868 42.059 -0.265 0.000 0.953 175 L HN 0.178 nan 8.230 nan 0.000 0.454 176 I N -1.734 118.749 120.570 -0.145 0.000 3.674 176 I HA 0.009 4.180 4.170 0.003 0.000 0.248 176 I C 1.590 177.630 176.117 -0.128 0.000 1.134 176 I CA 0.081 61.312 61.300 -0.114 0.000 1.519 176 I CB -0.112 37.847 38.000 -0.068 0.000 1.598 176 I HN -0.050 nan 8.210 nan 0.000 0.442 177 D N 1.937 122.248 120.400 -0.147 0.000 2.092 177 D HA -0.138 4.504 4.640 0.003 0.000 0.193 177 D C 2.286 178.439 176.300 -0.246 0.000 0.994 177 D CA 1.489 55.392 54.000 -0.161 0.000 0.828 177 D CB -0.364 40.367 40.800 -0.116 0.000 0.963 177 D HN 0.221 nan 8.370 nan 0.000 0.450 178 L N 0.381 121.350 121.223 -0.424 0.000 2.191 178 L HA -0.124 4.218 4.340 0.003 0.000 0.212 178 L C 2.374 179.134 176.870 -0.184 0.000 1.103 178 L CA 0.473 55.102 54.840 -0.352 0.000 0.769 178 L CB -0.198 41.606 42.059 -0.425 0.000 0.908 178 L HN -0.023 nan 8.230 nan 0.000 0.438 179 V N -0.537 119.285 119.914 -0.154 0.000 2.407 179 V HA -0.193 3.929 4.120 0.003 0.000 0.245 179 V C 2.188 178.240 176.094 -0.071 0.000 1.041 179 V CA 1.404 63.645 62.300 -0.098 0.000 1.040 179 V CB -0.375 31.384 31.823 -0.108 0.000 0.671 179 V HN 0.421 nan 8.190 nan 0.000 0.455 180 E N -0.111 120.047 120.200 -0.069 0.000 2.265 180 E HA -0.213 4.139 4.350 0.003 0.000 0.196 180 E C 2.198 178.776 176.600 -0.036 0.000 0.996 180 E CA 0.729 57.105 56.400 -0.041 0.000 0.832 180 E CB -0.081 29.598 29.700 -0.035 0.000 0.756 180 E HN 0.652 nan 8.360 nan 0.000 0.491 181 Q N -0.037 119.732 119.800 -0.052 0.000 2.369 181 Q HA 0.010 4.351 4.340 0.003 0.000 0.206 181 Q C 0.446 176.426 176.000 -0.032 0.000 0.963 181 Q CA 0.496 56.276 55.803 -0.040 0.000 0.894 181 Q CB 0.256 28.963 28.738 -0.052 0.000 0.965 181 Q HN 0.314 nan 8.270 nan 0.000 0.475 182 I N 2.316 122.868 120.570 -0.031 0.000 2.331 182 I HA 0.200 4.371 4.170 0.003 0.000 0.292 182 I C -2.209 173.903 176.117 -0.008 0.000 0.998 182 I CA -2.520 58.770 61.300 -0.016 0.000 1.267 182 I CB 1.084 39.090 38.000 0.010 0.000 1.386 182 I HN -0.222 nan 8.210 nan 0.000 0.476 183 P HA -0.081 nan 4.420 nan 0.000 0.261 183 P C 0.401 177.698 177.300 -0.006 0.000 1.173 183 P CA 0.219 63.319 63.100 -0.000 0.000 0.760 183 P CB 0.529 32.231 31.700 0.004 0.000 0.783 184 Q N 2.749 122.542 119.800 -0.011 0.000 2.135 184 Q HA -0.212 4.130 4.340 0.003 0.000 0.204 184 Q C 1.562 177.539 176.000 -0.038 0.000 0.981 184 Q CA 1.659 57.443 55.803 -0.032 0.000 0.856 184 Q CB -0.341 28.396 28.738 -0.002 0.000 0.902 184 Q HN 0.495 nan 8.270 nan 0.000 0.425 185 I N -1.525 119.038 120.570 -0.012 0.000 2.567 185 I HA -0.185 3.986 4.170 0.003 0.000 0.257 185 I C 1.504 177.624 176.117 0.006 0.000 1.184 185 I CA 1.362 62.659 61.300 -0.005 0.000 1.451 185 I CB -0.445 37.558 38.000 0.005 0.000 1.089 185 I HN -0.015 nan 8.210 nan 0.000 0.441 186 R N 0.569 121.082 120.500 0.022 0.000 2.310 186 R HA 0.229 4.571 4.340 0.003 0.000 0.202 186 R C 1.433 177.792 176.300 0.098 0.000 0.933 186 R CA 0.174 56.320 56.100 0.076 0.000 1.054 186 R CB -0.105 30.252 30.300 0.095 0.000 0.985 186 R HN 0.374 nan 8.270 nan 0.000 0.489 187 R N 0.266 120.742 120.500 -0.040 0.000 2.468 187 R HA 0.267 4.609 4.340 0.003 0.000 0.280 187 R C -0.165 175.980 176.300 -0.258 0.000 0.963 187 R CA -0.005 55.947 56.100 -0.247 0.000 1.083 187 R CB 0.587 30.683 30.300 -0.340 0.000 1.200 187 R HN 0.101 nan 8.270 nan 0.000 0.541 188 I N 0.459 120.973 120.570 -0.093 0.000 2.436 188 I HA 0.291 4.463 4.170 0.003 0.000 0.289 188 I C -1.201 174.927 176.117 0.019 0.000 1.010 188 I CA -0.302 60.974 61.300 -0.040 0.000 1.098 188 I CB 2.092 40.053 38.000 -0.064 0.000 1.266 188 I HN -0.109 nan 8.210 nan 0.000 0.434 189 T N 4.833 119.418 114.554 0.053 0.000 2.841 189 T HA 0.396 4.748 4.350 0.003 0.000 0.285 189 T C -0.515 174.260 174.700 0.124 0.000 0.991 189 T CA -0.379 61.747 62.100 0.044 0.000 0.966 189 T CB 1.563 70.394 68.868 -0.060 0.000 0.962 189 T HN 0.533 nan 8.240 nan 0.000 0.438 190 T N 2.780 117.384 114.554 0.085 0.000 2.794 190 T HA 0.585 4.936 4.350 0.003 0.000 0.280 190 T C -0.283 174.474 174.700 0.095 0.000 0.987 190 T CA -0.515 61.627 62.100 0.071 0.000 0.993 190 T CB 1.173 70.056 68.868 0.024 0.000 0.939 190 T HN 0.327 nan 8.240 nan 0.000 0.449 191 V N 4.687 124.665 119.914 0.106 0.000 2.448 191 V HA 0.481 4.603 4.120 0.003 0.000 0.295 191 V C -0.156 175.972 176.094 0.058 0.000 1.025 191 V CA -0.841 61.523 62.300 0.107 0.000 0.859 191 V CB 1.506 33.442 31.823 0.189 0.000 0.988 191 V HN 0.790 nan 8.190 nan 0.000 0.431 192 I N 5.767 126.366 120.570 0.048 0.000 2.331 192 I HA 0.410 4.582 4.170 0.003 0.000 0.292 192 I C -0.598 175.542 176.117 0.039 0.000 0.998 192 I CA -0.309 61.012 61.300 0.034 0.000 1.267 192 I CB 1.209 39.226 38.000 0.029 0.000 1.386 192 I HN 0.323 nan 8.210 nan 0.000 0.476 193 I N 5.927 126.520 120.570 0.038 0.000 2.362 193 I HA 0.281 4.453 4.170 0.003 0.000 0.289 193 I C -0.038 176.102 176.117 0.038 0.000 0.994 193 I CA -0.798 60.526 61.300 0.040 0.000 1.158 193 I CB 1.396 39.425 38.000 0.047 0.000 1.315 193 I HN 0.487 nan 8.210 nan 0.000 0.451 194 Q N 4.593 124.412 119.800 0.031 0.000 2.293 194 Q HA 0.263 4.605 4.340 0.003 0.000 0.251 194 Q C 0.237 176.255 176.000 0.030 0.000 0.930 194 Q CA -0.438 55.383 55.803 0.030 0.000 0.893 194 Q CB 1.400 30.150 28.738 0.021 0.000 1.215 194 Q HN 0.471 nan 8.270 nan 0.000 0.425 195 R N 1.855 122.377 120.500 0.037 0.000 2.585 195 R HA -0.064 4.278 4.340 0.003 0.000 0.275 195 R C -0.710 175.593 176.300 0.005 0.000 1.018 195 R CA 0.464 56.583 56.100 0.032 0.000 1.072 195 R CB 0.375 30.702 30.300 0.046 0.000 0.953 195 R HN 0.459 nan 8.270 nan 0.000 0.419 196 D N 3.333 123.723 120.400 -0.018 0.000 2.358 196 D HA 0.139 4.781 4.640 0.003 0.000 0.253 196 D C -0.095 176.158 176.300 -0.079 0.000 1.288 196 D CA -0.560 53.417 54.000 -0.039 0.000 0.950 196 D CB 0.789 41.569 40.800 -0.033 0.000 1.197 196 D HN 0.505 nan 8.370 nan 0.000 0.550 197 N N 2.172 120.820 118.700 -0.085 0.000 2.289 197 N HA -0.132 4.610 4.740 0.003 0.000 0.184 197 N C 1.140 176.556 175.510 -0.157 0.000 1.016 197 N CA 0.806 53.775 53.050 -0.136 0.000 0.872 197 N CB 0.275 38.700 38.487 -0.103 0.000 0.973 197 N HN 0.639 nan 8.380 nan 0.000 0.433 198 E N 0.119 120.251 120.200 -0.113 0.000 2.106 198 E HA -0.101 4.251 4.350 0.003 0.000 0.192 198 E C 1.631 178.154 176.600 -0.128 0.000 0.984 198 E CA 0.466 56.800 56.400 -0.110 0.000 0.806 198 E CB 0.008 29.663 29.700 -0.074 0.000 0.750 198 E HN 0.102 nan 8.360 nan 0.000 0.458 199 L N 0.656 121.809 121.223 -0.118 0.000 2.093 199 L HA -0.131 4.210 4.340 0.003 0.000 0.208 199 L C 2.043 178.802 176.870 -0.186 0.000 1.085 199 L CA 1.335 56.104 54.840 -0.118 0.000 0.755 199 L CB -0.236 41.776 42.059 -0.079 0.000 0.904 199 L HN 0.135 nan 8.230 nan 0.000 0.435 200 I N -0.807 119.604 120.570 -0.266 0.000 2.226 200 I HA -0.280 3.892 4.170 0.003 0.000 0.245 200 I C 1.972 177.753 176.117 -0.560 0.000 1.100 200 I CA 1.066 62.076 61.300 -0.484 0.000 1.374 200 I CB -0.416 37.180 38.000 -0.673 0.000 1.057 200 I HN 0.225 nan 8.210 nan 0.000 0.413 201 D N 0.875 121.033 120.400 -0.405 0.000 2.144 201 D HA -0.217 4.425 4.640 0.003 0.000 0.199 201 D C 2.075 178.220 176.300 -0.258 0.000 0.984 201 D CA 1.179 54.982 54.000 -0.330 0.000 0.834 201 D CB -0.196 40.473 40.800 -0.218 0.000 0.955 201 D HN 0.279 nan 8.370 nan 0.000 0.465 202 K N 0.496 120.777 120.400 -0.198 0.000 2.032 202 K HA -0.118 4.204 4.320 0.003 0.000 0.209 202 K C 2.274 178.789 176.600 -0.142 0.000 1.048 202 K CA 0.787 56.991 56.287 -0.140 0.000 0.927 202 K CB -0.167 32.272 32.500 -0.102 0.000 0.712 202 K HN 0.060 nan 8.250 nan 0.000 0.441 203 I N 1.248 121.716 120.570 -0.170 0.000 2.118 203 I HA -0.358 3.814 4.170 0.003 0.000 0.241 203 I C 2.404 178.429 176.117 -0.154 0.000 1.070 203 I CA 1.526 62.756 61.300 -0.117 0.000 1.327 203 I CB -0.239 37.709 38.000 -0.087 0.000 1.034 203 I HN 0.203 nan 8.210 nan 0.000 0.405 204 K N 0.269 120.459 120.400 -0.351 0.000 2.044 204 K HA -0.287 4.035 4.320 0.003 0.000 0.210 204 K C 2.130 178.565 176.600 -0.276 0.000 1.049 204 K CA 2.016 57.964 56.287 -0.565 0.000 0.927 204 K CB -0.292 31.800 32.500 -0.679 0.000 0.713 204 K HN 0.409 nan 8.250 nan 0.000 0.443 205 E N 0.645 120.745 120.200 -0.167 0.000 2.031 205 E HA -0.220 4.132 4.350 0.003 0.000 0.193 205 E C 2.008 178.603 176.600 -0.009 0.000 0.994 205 E CA 1.052 57.415 56.400 -0.061 0.000 0.800 205 E CB 0.160 29.823 29.700 -0.062 0.000 0.752 205 E HN 0.084 nan 8.360 nan 0.000 0.447 206 R N 0.432 120.918 120.500 -0.023 0.000 2.081 206 R HA -0.066 4.276 4.340 0.003 0.000 0.235 206 R C 2.480 178.809 176.300 0.048 0.000 1.131 206 R CA 0.889 56.991 56.100 0.004 0.000 0.960 206 R CB -1.268 29.025 30.300 -0.011 0.000 0.856 206 R HN 0.198 nan 8.270 nan 0.000 0.436 207 V N 0.643 120.602 119.914 0.076 0.000 2.427 207 V HA -0.189 3.933 4.120 0.003 0.000 0.248 207 V C 2.501 178.716 176.094 0.201 0.000 1.051 207 V CA 2.004 64.395 62.300 0.152 0.000 1.048 207 V CB -0.581 31.391 31.823 0.249 0.000 0.666 207 V HN 0.362 nan 8.190 nan 0.000 0.456 208 S N -0.112 115.738 115.700 0.251 0.000 2.368 208 S HA -0.182 4.290 4.470 0.003 0.000 0.225 208 S C 2.132 176.823 174.600 0.152 0.000 1.030 208 S CA 1.652 60.007 58.200 0.258 0.000 0.999 208 S CB -0.285 63.086 63.200 0.285 0.000 0.844 208 S HN 0.610 nan 8.310 nan 0.000 0.459 209 A N 1.305 124.192 122.820 0.113 0.000 1.898 209 A HA 0.234 4.556 4.320 0.003 0.000 0.216 209 A C 2.471 180.129 177.584 0.124 0.000 1.181 209 A CA 1.775 53.869 52.037 0.095 0.000 0.620 209 A CB -1.382 17.649 19.000 0.053 0.000 0.819 209 A HN 0.753 nan 8.150 nan 0.000 0.442 210 A N -0.565 122.325 122.820 0.116 0.000 1.908 210 A HA -0.245 4.077 4.320 0.003 0.000 0.218 210 A C 2.116 179.802 177.584 0.170 0.000 1.181 210 A CA 1.778 53.906 52.037 0.152 0.000 0.627 210 A CB -0.584 18.476 19.000 0.100 0.000 0.818 210 A HN 0.668 nan 8.150 nan 0.000 0.445 211 Q N -0.478 119.380 119.800 0.096 0.000 2.119 211 Q HA -0.140 4.202 4.340 0.003 0.000 0.201 211 Q C 2.064 178.144 176.000 0.133 0.000 0.972 211 Q CA 1.550 57.373 55.803 0.034 0.000 0.847 211 Q CB -0.159 28.542 28.738 -0.061 0.000 0.903 211 Q HN 0.652 nan 8.270 nan 0.000 0.433 212 K N -0.151 120.334 120.400 0.143 0.000 2.026 212 K HA -0.191 4.131 4.320 0.003 0.000 0.208 212 K C 1.991 178.696 176.600 0.175 0.000 1.048 212 K CA 1.294 57.668 56.287 0.144 0.000 0.929 212 K CB -0.259 32.318 32.500 0.128 0.000 0.713 212 K HN 0.163 nan 8.250 nan 0.000 0.439 213 Y N 0.711 121.059 120.300 0.081 0.000 2.145 213 Y HA -0.330 4.221 4.550 0.003 0.000 0.286 213 Y C 2.247 178.197 175.900 0.084 0.000 1.145 213 Y CA 1.423 59.564 58.100 0.067 0.000 1.148 213 Y CB -0.722 37.774 38.460 0.060 0.000 0.981 213 Y HN 0.118 nan 8.280 nan 0.000 0.507 214 Y N 1.294 121.546 120.300 -0.080 0.000 2.102 214 Y HA -0.328 4.224 4.550 0.004 0.000 0.280 214 Y C 2.171 177.970 175.900 -0.169 0.000 1.178 214 Y CA 2.360 60.364 58.100 -0.160 0.000 1.146 214 Y CB -0.662 37.762 38.460 -0.059 0.000 0.968 214 Y HN 0.182 nan 8.280 nan 0.000 0.504 215 D N -0.111 120.342 120.400 0.089 0.000 2.149 215 D HA -0.242 4.400 4.640 0.003 0.000 0.198 215 D C 2.138 178.365 176.300 -0.121 0.000 0.990 215 D CA 1.652 55.656 54.000 0.007 0.000 0.839 215 D CB -0.519 40.340 40.800 0.098 0.000 0.948 215 D HN 0.631 nan 8.370 nan 0.000 0.460 216 Q N 0.226 119.951 119.800 -0.126 0.000 2.124 216 Q HA -0.121 4.221 4.340 0.003 0.000 0.202 216 Q C 2.299 178.148 176.000 -0.252 0.000 0.977 216 Q CA 0.815 56.530 55.803 -0.147 0.000 0.850 216 Q CB -0.071 28.611 28.738 -0.093 0.000 0.901 216 Q HN 0.291 nan 8.270 nan 0.000 0.429 217 L N 0.360 121.339 121.223 -0.406 0.000 2.027 217 L HA -0.194 4.148 4.340 0.003 0.000 0.206 217 L C 2.476 179.104 176.870 -0.403 0.000 1.074 217 L CA 0.553 55.137 54.840 -0.426 0.000 0.745 217 L CB -0.508 41.235 42.059 -0.527 0.000 0.898 217 L HN 0.318 nan 8.230 nan 0.000 0.433 218 I N -0.134 120.129 120.570 -0.512 0.000 2.208 218 I HA -0.271 3.901 4.170 0.003 0.000 0.245 218 I C 2.661 178.586 176.117 -0.320 0.000 1.097 218 I CA 1.455 62.434 61.300 -0.536 0.000 1.363 218 I CB -1.196 36.456 38.000 -0.580 0.000 1.051 218 I HN 0.192 nan 8.210 nan 0.000 0.413 219 S N -0.042 115.530 115.700 -0.214 0.000 2.399 219 S HA -0.108 4.364 4.470 0.003 0.000 0.231 219 S C 0.981 175.513 174.600 -0.112 0.000 1.022 219 S CA 0.613 58.737 58.200 -0.126 0.000 0.983 219 S CB -0.218 62.932 63.200 -0.082 0.000 0.803 219 S HN 0.515 nan 8.310 nan 0.000 0.480 222 S N 0.000 115.659 115.700 -0.069 0.000 2.498 222 S HA 0.000 4.472 4.470 0.003 0.000 0.327 222 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 222 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517