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 2lyn_1_C DATA FIRST_RESID 8 DATA SEQUENCE PKFLNKAFEV ALKVQIIAGF DRGLVKWLRV HGRTLSTVQK KALYFVNRRY DATA SEQUENCE MQTHWANYML WINKKIDALG RTPVVGDYTR LGAEIGRRID MAYFYDFLKD DATA SEQUENCE KNMIPKYLPY MEEINRMRPA DVPVKYMG 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.129 177.300 -0.285 0.000 1.155 8 P CA 0.000 63.043 63.100 -0.096 0.000 0.800 8 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 9 K N 0.336 120.456 120.400 -0.466 0.000 2.636 9 K HA 0.275 4.595 4.320 -0.000 0.000 0.286 9 K C -0.735 175.590 176.600 -0.458 0.000 1.100 9 K CA -0.221 55.876 56.287 -0.317 0.000 0.991 9 K CB 0.353 32.745 32.500 -0.181 0.000 1.323 9 K HN -0.206 nan 8.250 nan 0.000 0.478 10 F N 1.602 121.367 119.950 -0.309 0.000 2.582 10 F HA 0.210 4.737 4.527 -0.000 0.000 0.290 10 F C 0.624 176.237 175.800 -0.311 0.000 1.115 10 F CA -0.088 57.675 58.000 -0.395 0.000 1.445 10 F CB 0.588 39.086 39.000 -0.837 0.000 1.126 10 F HN 0.349 nan 8.300 nan 0.000 0.574 11 L N -0.642 120.504 121.223 -0.129 0.000 2.556 11 L HA 0.350 4.690 4.340 -0.000 0.000 0.257 11 L C -0.871 175.986 176.870 -0.023 0.000 0.955 11 L CA -0.783 54.068 54.840 0.018 0.000 0.850 11 L CB 1.269 43.438 42.059 0.183 0.000 1.398 11 L HN -0.185 nan 8.230 nan 0.000 0.412 12 N N 2.469 121.111 118.700 -0.096 0.000 2.483 12 N HA -0.028 4.712 4.740 -0.000 0.000 0.264 12 N C 0.730 176.105 175.510 -0.226 0.000 1.197 12 N CA 0.075 52.946 53.050 -0.298 0.000 0.927 12 N CB 1.472 39.507 38.487 -0.753 0.000 1.065 12 N HN 0.652 nan 8.380 nan 0.000 0.461 13 K N 4.012 124.326 120.400 -0.142 0.000 2.173 13 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 13 K C 1.549 178.108 176.600 -0.069 0.000 1.046 13 K CA 1.762 58.017 56.287 -0.053 0.000 0.929 13 K CB -0.493 31.980 32.500 -0.044 0.000 0.720 13 K HN 0.649 nan 8.250 nan 0.000 0.453 14 A N -0.542 122.161 122.820 -0.195 0.000 1.968 14 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 14 A C 1.864 179.493 177.584 0.076 0.000 1.169 14 A CA 1.108 53.089 52.037 -0.093 0.000 0.638 14 A CB -0.581 18.331 19.000 -0.146 0.000 0.812 14 A HN 0.254 nan 8.150 nan 0.000 0.446 15 F N 0.098 119.940 119.950 -0.180 0.000 2.113 15 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 15 F C 2.296 177.997 175.800 -0.165 0.000 1.103 15 F CA 0.829 58.562 58.000 -0.445 0.000 1.248 15 F CB -1.251 37.112 39.000 -1.061 0.000 0.999 15 F HN 0.447 nan 8.300 nan 0.000 0.475 16 E N 0.532 120.847 120.200 0.191 0.000 2.070 16 E HA -0.192 4.157 4.350 -0.000 0.000 0.197 16 E C 2.295 179.060 176.600 0.276 0.000 1.004 16 E CA 1.716 58.324 56.400 0.346 0.000 0.805 16 E CB -0.151 29.749 29.700 0.334 0.000 0.744 16 E HN 0.166 nan 8.360 nan 0.000 0.451 17 V N 0.879 120.891 119.914 0.163 0.000 2.358 17 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 17 V C 2.392 178.568 176.094 0.138 0.000 1.047 17 V CA 1.709 64.080 62.300 0.117 0.000 1.035 17 V CB -0.537 31.330 31.823 0.072 0.000 0.658 17 V HN 0.465 nan 8.190 nan 0.000 0.452 18 A N -0.601 122.322 122.820 0.170 0.000 1.902 18 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 18 A C 2.102 179.794 177.584 0.181 0.000 1.181 18 A CA 1.608 53.748 52.037 0.171 0.000 0.623 18 A CB -0.494 18.634 19.000 0.213 0.000 0.818 18 A HN 0.392 nan 8.150 nan 0.000 0.443 19 L N 0.225 121.598 121.223 0.250 0.000 1.948 19 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 19 L C 2.439 179.448 176.870 0.231 0.000 1.074 19 L CA 2.292 57.296 54.840 0.273 0.000 0.753 19 L CB -0.891 41.407 42.059 0.399 0.000 0.888 19 L HN 0.381 nan 8.230 nan 0.000 0.432 20 K N -1.107 119.459 120.400 0.277 0.000 2.089 20 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 20 K C 1.940 178.573 176.600 0.055 0.000 1.048 20 K CA 1.648 58.024 56.287 0.148 0.000 0.926 20 K CB -0.647 31.877 32.500 0.041 0.000 0.714 20 K HN 0.195 nan 8.250 nan 0.000 0.448 21 V N 1.802 121.755 119.914 0.064 0.000 2.295 21 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 21 V C 2.446 178.551 176.094 0.019 0.000 1.049 21 V CA 1.701 64.025 62.300 0.039 0.000 1.024 21 V CB -0.411 31.444 31.823 0.053 0.000 0.648 21 V HN 0.339 nan 8.190 nan 0.000 0.447 22 Q N -0.689 119.130 119.800 0.031 0.000 2.172 22 Q HA -0.016 4.324 4.340 -0.000 0.000 0.200 22 Q C 2.205 178.161 176.000 -0.074 0.000 0.964 22 Q CA 1.462 57.267 55.803 0.003 0.000 0.855 22 Q CB -0.267 28.489 28.738 0.029 0.000 0.918 22 Q HN 0.607 nan 8.270 nan 0.000 0.444 23 I N 0.278 120.773 120.570 -0.126 0.000 2.202 23 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 23 I C 2.138 177.916 176.117 -0.565 0.000 1.091 23 I CA 0.984 62.050 61.300 -0.390 0.000 1.368 23 I CB -0.234 37.550 38.000 -0.359 0.000 1.058 23 I HN 0.094 nan 8.210 nan 0.000 0.410 24 I N 0.690 121.081 120.570 -0.298 0.000 2.315 24 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 24 I C 2.750 178.853 176.117 -0.023 0.000 1.117 24 I CA 1.143 62.343 61.300 -0.166 0.000 1.404 24 I CB -0.442 37.538 38.000 -0.033 0.000 1.071 24 I HN 0.156 nan 8.210 nan 0.000 0.419 25 A N 0.868 123.681 122.820 -0.012 0.000 1.902 25 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 25 A C 2.435 180.063 177.584 0.074 0.000 1.181 25 A CA 1.975 54.041 52.037 0.048 0.000 0.623 25 A CB -1.374 17.649 19.000 0.038 0.000 0.818 25 A HN 0.454 nan 8.150 nan 0.000 0.443 26 G N -1.350 107.475 108.800 0.040 0.000 2.394 26 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.215 26 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.215 26 G C 1.318 176.362 174.900 0.241 0.000 1.165 26 G CA 0.879 46.043 45.100 0.108 0.000 0.784 26 G HN 0.345 nan 8.290 nan 0.000 0.535 27 F N 2.048 122.011 119.950 0.020 0.000 2.095 27 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 27 F C 2.377 178.187 175.800 0.018 0.000 1.104 27 F CA 0.797 58.797 58.000 0.001 0.000 1.232 27 F CB -0.851 38.147 39.000 -0.003 0.000 0.987 27 F HN 0.120 nan 8.300 nan 0.000 0.475 28 D N -0.291 120.259 120.400 0.249 0.000 2.123 28 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 28 D C 2.431 178.814 176.300 0.139 0.000 0.992 28 D CA 1.043 55.148 54.000 0.175 0.000 0.833 28 D CB -0.379 40.595 40.800 0.290 0.000 0.954 28 D HN 0.167 nan 8.370 nan 0.000 0.455 29 R N 0.034 120.623 120.500 0.148 0.000 2.105 29 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 29 R C 2.356 178.729 176.300 0.121 0.000 1.135 29 R CA 1.401 57.575 56.100 0.124 0.000 0.967 29 R CB -0.509 29.855 30.300 0.107 0.000 0.861 29 R HN 0.209 nan 8.270 nan 0.000 0.442 30 G N 0.679 109.559 108.800 0.133 0.000 2.422 30 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 30 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 30 G C 1.260 176.274 174.900 0.190 0.000 1.146 30 G CA 0.412 45.600 45.100 0.146 0.000 0.769 30 G HN 0.209 nan 8.290 nan 0.000 0.547 31 L N 0.769 122.048 121.223 0.094 0.000 2.072 31 L HA 0.072 4.412 4.340 -0.000 0.000 0.205 31 L C 2.893 179.779 176.870 0.027 0.000 1.079 31 L CA 1.280 56.070 54.840 -0.084 0.000 0.752 31 L CB -0.599 41.180 42.059 -0.467 0.000 0.906 31 L HN 0.063 nan 8.230 nan 0.000 0.436 32 V N 0.058 120.003 119.914 0.052 0.000 2.252 32 V HA -0.386 3.734 4.120 -0.000 0.000 0.249 32 V C 2.647 178.814 176.094 0.120 0.000 1.056 32 V CA 2.422 64.786 62.300 0.106 0.000 1.022 32 V CB -0.686 31.210 31.823 0.121 0.000 0.641 32 V HN 0.456 nan 8.190 nan 0.000 0.445 33 K N -1.350 119.132 120.400 0.136 0.000 2.057 33 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 33 K C 1.864 178.578 176.600 0.189 0.000 1.049 33 K CA 1.988 58.354 56.287 0.132 0.000 0.931 33 K CB -0.362 32.216 32.500 0.130 0.000 0.714 33 K HN 0.667 nan 8.250 nan 0.000 0.440 34 W N 1.065 122.412 121.300 0.078 0.000 2.402 34 W HA -0.077 4.583 4.660 -0.000 0.000 0.286 34 W C 1.140 177.741 176.519 0.137 0.000 1.221 34 W CA 0.988 58.431 57.345 0.163 0.000 1.257 34 W CB 0.072 29.651 29.460 0.199 0.000 1.120 34 W HN -0.058 nan 8.180 nan 0.000 0.551 35 L N 0.483 121.870 121.223 0.272 0.000 2.093 35 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 35 L C 2.690 179.518 176.870 -0.070 0.000 1.085 35 L CA 1.102 55.993 54.840 0.085 0.000 0.755 35 L CB -0.809 41.330 42.059 0.133 0.000 0.904 35 L HN -0.106 nan 8.230 nan 0.000 0.435 36 R N -0.453 120.023 120.500 -0.039 0.000 2.159 36 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 36 R C 2.028 178.222 176.300 -0.177 0.000 1.131 36 R CA 1.229 57.283 56.100 -0.077 0.000 0.982 36 R CB -0.304 29.974 30.300 -0.037 0.000 0.868 36 R HN 0.294 nan 8.270 nan 0.000 0.453 37 V N -1.124 118.608 119.914 -0.304 0.000 2.492 37 V HA -0.080 4.040 4.120 -0.000 0.000 0.241 37 V C 0.863 176.523 176.094 -0.725 0.000 1.041 37 V CA 1.414 63.389 62.300 -0.541 0.000 1.057 37 V CB -0.210 31.163 31.823 -0.750 0.000 0.711 37 V HN 0.306 nan 8.190 nan 0.000 0.468 38 H N -0.426 118.248 119.070 -0.660 0.000 2.755 38 H HA 0.367 4.923 4.556 -0.000 0.000 0.273 38 H C 1.938 176.965 175.328 -0.501 0.000 1.055 38 H CA 0.588 56.204 56.048 -0.720 0.000 1.191 38 H CB 0.330 29.276 29.762 -1.361 0.000 1.536 38 H HN 0.370 nan 8.280 nan 0.000 0.529 39 G N 0.440 109.092 108.800 -0.248 0.000 2.813 39 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.209 39 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.209 39 G C 1.636 176.512 174.900 -0.040 0.000 1.150 39 G CA -0.123 44.933 45.100 -0.074 0.000 0.785 39 G HN 0.276 nan 8.290 nan 0.000 0.535 40 R N 0.865 121.323 120.500 -0.069 0.000 2.112 40 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 40 R C 2.293 178.581 176.300 -0.021 0.000 1.137 40 R CA 2.189 58.262 56.100 -0.045 0.000 0.944 40 R CB -0.609 29.656 30.300 -0.058 0.000 0.857 40 R HN 0.396 nan 8.270 nan 0.000 0.435 41 T N -1.386 113.159 114.554 -0.014 0.000 3.188 41 T HA 0.218 4.568 4.350 -0.000 0.000 0.250 41 T C 0.310 175.018 174.700 0.014 0.000 1.077 41 T CA -0.431 61.669 62.100 -0.001 0.000 0.967 41 T CB 0.104 68.971 68.868 -0.001 0.000 1.006 41 T HN -0.073 nan 8.240 nan 0.000 0.552 42 L N 3.399 124.637 121.223 0.025 0.000 2.350 42 L HA 0.485 4.825 4.340 -0.000 0.000 0.275 42 L C 0.880 177.765 176.870 0.025 0.000 1.099 42 L CA -0.161 54.703 54.840 0.040 0.000 0.808 42 L CB 1.318 43.422 42.059 0.074 0.000 1.149 42 L HN 0.445 nan 8.230 nan 0.000 0.442 43 S N 0.620 116.330 115.700 0.018 0.000 2.634 43 S HA 0.195 4.665 4.470 -0.000 0.000 0.261 43 S C 1.311 175.910 174.600 -0.001 0.000 1.271 43 S CA 0.131 58.335 58.200 0.007 0.000 0.985 43 S CB 0.691 63.893 63.200 0.003 0.000 0.968 43 S HN 0.758 nan 8.310 nan 0.000 0.568 44 T N -0.747 113.801 114.554 -0.011 0.000 2.777 44 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 44 T C 1.775 176.430 174.700 -0.075 0.000 1.040 44 T CA 1.148 63.234 62.100 -0.024 0.000 1.141 44 T CB -0.929 67.926 68.868 -0.022 0.000 0.868 44 T HN 0.555 nan 8.240 nan 0.000 0.444 45 V N 1.325 121.185 119.914 -0.090 0.000 2.626 45 V HA -0.139 3.981 4.120 -0.000 0.000 0.252 45 V C 2.546 178.514 176.094 -0.209 0.000 1.067 45 V CA 1.705 63.885 62.300 -0.199 0.000 1.081 45 V CB -0.647 31.129 31.823 -0.078 0.000 0.686 45 V HN 0.520 nan 8.190 nan 0.000 0.468 46 Q N -0.593 119.160 119.800 -0.079 0.000 2.119 46 Q HA -0.197 4.143 4.340 -0.000 0.000 0.201 46 Q C 2.299 178.282 176.000 -0.028 0.000 0.972 46 Q CA 1.655 57.438 55.803 -0.033 0.000 0.847 46 Q CB -0.087 28.657 28.738 0.010 0.000 0.903 46 Q HN 0.596 nan 8.270 nan 0.000 0.433 47 K N 0.588 120.979 120.400 -0.015 0.000 2.057 47 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 47 K C 1.961 178.624 176.600 0.106 0.000 1.050 47 K CA 0.958 57.274 56.287 0.047 0.000 0.935 47 K CB 0.079 32.639 32.500 0.098 0.000 0.715 47 K HN 0.058 nan 8.250 nan 0.000 0.439 48 K N 0.447 120.812 120.400 -0.059 0.000 2.057 48 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 48 K C 2.194 178.740 176.600 -0.089 0.000 1.049 48 K CA 1.190 57.376 56.287 -0.167 0.000 0.931 48 K CB -0.128 31.955 32.500 -0.696 0.000 0.714 48 K HN 0.107 nan 8.250 nan 0.000 0.440 49 A N 1.500 124.229 122.820 -0.151 0.000 1.933 49 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 49 A C 2.080 179.816 177.584 0.254 0.000 1.175 49 A CA 1.238 53.376 52.037 0.169 0.000 0.628 49 A CB -0.558 18.530 19.000 0.146 0.000 0.814 49 A HN 0.160 nan 8.150 nan 0.000 0.444 50 L N -2.446 118.837 121.223 0.101 0.000 2.156 50 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 50 L C 2.473 179.338 176.870 -0.008 0.000 1.095 50 L CA 1.137 55.971 54.840 -0.011 0.000 0.770 50 L CB -0.601 41.284 42.059 -0.291 0.000 0.914 50 L HN 0.439 nan 8.230 nan 0.000 0.439 51 Y N -0.931 119.403 120.300 0.056 0.000 2.293 51 Y HA -0.281 4.269 4.550 -0.000 0.000 0.291 51 Y C 2.394 178.394 175.900 0.167 0.000 1.137 51 Y CA 1.685 59.842 58.100 0.095 0.000 1.202 51 Y CB -0.393 38.113 38.460 0.077 0.000 0.990 51 Y HN 0.082 nan 8.280 nan 0.000 0.537 52 F N -0.370 119.737 119.950 0.261 0.000 2.113 52 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 52 F C 2.147 178.065 175.800 0.196 0.000 1.103 52 F CA 1.141 59.276 58.000 0.225 0.000 1.248 52 F CB -0.817 38.342 39.000 0.265 0.000 0.999 52 F HN -0.203 nan 8.300 nan 0.000 0.475 53 V N 1.403 121.394 119.914 0.128 0.000 2.317 53 V HA -0.416 3.704 4.120 -0.000 0.000 0.251 53 V C 2.257 178.323 176.094 -0.046 0.000 1.065 53 V CA 2.315 64.629 62.300 0.023 0.000 1.049 53 V CB -0.949 30.982 31.823 0.181 0.000 0.651 53 V HN 0.400 nan 8.190 nan 0.000 0.450 54 N N 0.212 118.939 118.700 0.045 0.000 2.036 54 N HA -0.191 4.549 4.740 -0.000 0.000 0.195 54 N C 1.959 177.607 175.510 0.230 0.000 1.037 54 N CA 1.737 54.893 53.050 0.178 0.000 0.855 54 N CB -0.417 38.217 38.487 0.244 0.000 1.033 54 N HN 0.492 nan 8.380 nan 0.000 0.423 55 R N 0.127 120.654 120.500 0.045 0.000 2.092 55 R HA -0.004 4.336 4.340 -0.000 0.000 0.231 55 R C 2.235 178.457 176.300 -0.129 0.000 1.119 55 R CA 0.949 57.030 56.100 -0.032 0.000 0.970 55 R CB -0.139 30.117 30.300 -0.075 0.000 0.864 55 R HN 0.092 nan 8.270 nan 0.000 0.440 56 R N 0.180 120.456 120.500 -0.374 0.000 2.081 56 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 56 R C 1.876 178.153 176.300 -0.039 0.000 1.131 56 R CA 1.583 57.508 56.100 -0.292 0.000 0.960 56 R CB -0.872 29.150 30.300 -0.464 0.000 0.856 56 R HN 0.272 nan 8.270 nan 0.000 0.436 57 Y N 0.355 120.613 120.300 -0.071 0.000 2.165 57 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 57 Y C 2.337 178.398 175.900 0.269 0.000 1.155 57 Y CA 2.458 60.579 58.100 0.036 0.000 1.164 57 Y CB -0.240 38.106 38.460 -0.190 0.000 0.978 57 Y HN 0.180 nan 8.280 nan 0.000 0.513 58 M N -0.107 119.773 119.600 0.468 0.000 2.080 58 M HA -0.329 4.151 4.480 -0.000 0.000 0.260 58 M C 2.010 178.449 176.300 0.233 0.000 1.068 58 M CA 2.215 57.794 55.300 0.465 0.000 1.109 58 M CB -0.218 32.568 32.600 0.310 0.000 1.342 58 M HN 0.355 nan 8.290 nan 0.000 0.405 59 Q N -0.451 119.389 119.800 0.067 0.000 2.124 59 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 59 Q C 1.787 177.735 176.000 -0.086 0.000 0.977 59 Q CA 2.224 58.000 55.803 -0.045 0.000 0.850 59 Q CB -0.418 28.269 28.738 -0.086 0.000 0.901 59 Q HN 0.718 nan 8.270 nan 0.000 0.429 60 T N -3.274 111.185 114.554 -0.159 0.000 3.148 60 T HA -0.022 4.328 4.350 -0.000 0.000 0.253 60 T C 0.632 174.912 174.700 -0.700 0.000 1.134 60 T CA 0.753 62.631 62.100 -0.369 0.000 1.051 60 T CB -0.028 68.589 68.868 -0.418 0.000 0.959 60 T HN 0.324 nan 8.240 nan 0.000 0.525 61 H N -1.930 116.900 119.070 -0.399 0.000 2.923 61 H HA 0.338 4.894 4.556 -0.000 0.000 0.268 61 H C 1.295 176.191 175.328 -0.719 0.000 1.148 61 H CA -1.016 54.647 56.048 -0.643 0.000 1.146 61 H CB 0.007 29.219 29.762 -0.917 0.000 1.607 61 H HN 0.283 nan 8.280 nan 0.000 0.566 62 W N 2.109 123.153 121.300 -0.426 0.000 2.298 62 W HA -0.335 4.325 4.660 -0.000 0.000 0.328 62 W C 2.130 178.529 176.519 -0.199 0.000 1.259 62 W CA 2.249 59.447 57.345 -0.245 0.000 1.251 62 W CB -0.316 29.000 29.460 -0.241 0.000 1.161 62 W HN 0.315 nan 8.180 nan 0.000 0.466 63 A N 0.680 123.447 122.820 -0.089 0.000 1.927 63 A HA -0.332 3.988 4.320 -0.000 0.000 0.220 63 A C 1.758 179.259 177.584 -0.139 0.000 1.185 63 A CA 2.319 54.278 52.037 -0.130 0.000 0.639 63 A CB -1.515 17.439 19.000 -0.076 0.000 0.820 63 A HN 0.639 nan 8.150 nan 0.000 0.451 64 N N -1.634 116.960 118.700 -0.176 0.000 2.043 64 N HA -0.200 4.540 4.740 -0.000 0.000 0.193 64 N C 1.708 177.242 175.510 0.041 0.000 1.037 64 N CA 1.680 54.675 53.050 -0.091 0.000 0.851 64 N CB -0.336 38.074 38.487 -0.129 0.000 1.027 64 N HN 0.551 nan 8.380 nan 0.000 0.422 65 Y N 0.886 121.154 120.300 -0.054 0.000 2.114 65 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 65 Y C 2.394 178.252 175.900 -0.069 0.000 1.165 65 Y CA 0.786 58.854 58.100 -0.052 0.000 1.148 65 Y CB -0.700 37.672 38.460 -0.146 0.000 0.972 65 Y HN 0.126 nan 8.280 nan 0.000 0.504 66 M N -0.563 118.969 119.600 -0.114 0.000 2.108 66 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 66 M C 2.384 178.703 176.300 0.031 0.000 1.066 66 M CA 1.360 56.590 55.300 -0.116 0.000 1.107 66 M CB -1.487 31.011 32.600 -0.171 0.000 1.356 66 M HN 0.317 nan 8.290 nan 0.000 0.406 67 L N -1.985 119.273 121.223 0.060 0.000 2.079 67 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 67 L C 2.417 179.363 176.870 0.126 0.000 1.081 67 L CA 1.386 56.277 54.840 0.085 0.000 0.752 67 L CB -0.570 41.540 42.059 0.086 0.000 0.896 67 L HN 0.422 nan 8.230 nan 0.000 0.433 68 W N 0.618 121.917 121.300 -0.002 0.000 2.409 68 W HA -0.142 4.518 4.660 -0.000 0.000 0.299 68 W C 2.209 178.706 176.519 -0.037 0.000 1.203 68 W CA 1.208 58.548 57.345 -0.007 0.000 1.298 68 W CB -0.165 29.303 29.460 0.014 0.000 1.127 68 W HN -0.031 nan 8.180 nan 0.000 0.528 69 I N 1.069 121.601 120.570 -0.064 0.000 2.179 69 I HA -0.381 3.789 4.170 -0.000 0.000 0.242 69 I C 2.165 178.117 176.117 -0.273 0.000 1.088 69 I CA 2.123 63.258 61.300 -0.276 0.000 1.357 69 I CB -0.856 37.113 38.000 -0.051 0.000 1.051 69 I HN 0.084 nan 8.210 nan 0.000 0.409 70 N N 0.366 118.999 118.700 -0.112 0.000 2.061 70 N HA -0.250 4.490 4.740 -0.000 0.000 0.193 70 N C 1.857 177.278 175.510 -0.148 0.000 1.030 70 N CA 1.251 54.253 53.050 -0.080 0.000 0.856 70 N CB -0.093 38.395 38.487 0.002 0.000 1.023 70 N HN 0.278 nan 8.380 nan 0.000 0.424 71 K N 1.089 121.381 120.400 -0.180 0.000 2.032 71 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 71 K C 1.849 178.277 176.600 -0.287 0.000 1.048 71 K CA 1.162 57.331 56.287 -0.197 0.000 0.927 71 K CB 0.158 32.549 32.500 -0.181 0.000 0.712 71 K HN 0.083 nan 8.250 nan 0.000 0.441 72 K N 0.523 120.634 120.400 -0.482 0.000 2.057 72 K HA -0.114 4.206 4.320 -0.000 0.000 0.207 72 K C 2.023 178.411 176.600 -0.352 0.000 1.049 72 K CA 0.998 56.990 56.287 -0.492 0.000 0.931 72 K CB -0.283 31.763 32.500 -0.756 0.000 0.714 72 K HN 0.195 nan 8.250 nan 0.000 0.440 73 I N 2.025 122.391 120.570 -0.340 0.000 2.394 73 I HA -0.200 3.970 4.170 -0.000 0.000 0.251 73 I C 1.042 177.055 176.117 -0.174 0.000 1.136 73 I CA 1.336 62.469 61.300 -0.277 0.000 1.425 73 I CB -0.854 36.992 38.000 -0.258 0.000 1.079 73 I HN 0.094 nan 8.210 nan 0.000 0.425 74 D N 0.672 120.987 120.400 -0.140 0.000 2.349 74 D HA 0.076 4.716 4.640 -0.000 0.000 0.224 74 D C 1.862 178.108 176.300 -0.090 0.000 1.029 74 D CA 0.464 54.410 54.000 -0.091 0.000 0.879 74 D CB 0.362 41.123 40.800 -0.066 0.000 0.906 74 D HN 0.259 nan 8.370 nan 0.000 0.528 75 A N -0.189 122.560 122.820 -0.118 0.000 2.220 75 A HA 0.143 4.463 4.320 -0.000 0.000 0.211 75 A C 2.078 179.606 177.584 -0.094 0.000 1.176 75 A CA -0.106 51.871 52.037 -0.100 0.000 0.834 75 A CB -0.126 18.806 19.000 -0.114 0.000 0.868 75 A HN 0.141 nan 8.150 nan 0.000 0.488 76 L N -0.956 120.201 121.223 -0.110 0.000 2.046 76 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 76 L C 2.070 178.900 176.870 -0.067 0.000 1.077 76 L CA 1.377 56.158 54.840 -0.099 0.000 0.747 76 L CB -0.435 41.553 42.059 -0.119 0.000 0.896 76 L HN 0.577 nan 8.230 nan 0.000 0.432 77 G N 0.238 109.004 108.800 -0.057 0.000 2.175 77 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 77 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 77 G C 0.282 175.164 174.900 -0.030 0.000 0.982 77 G CA 0.361 45.438 45.100 -0.039 0.000 0.641 77 G HN 0.529 nan 8.290 nan 0.000 0.527 78 R N -1.093 119.386 120.500 -0.035 0.000 2.831 78 R HA 0.762 5.102 4.340 -0.000 0.000 0.266 78 R C 0.073 176.362 176.300 -0.018 0.000 1.051 78 R CA -0.268 55.819 56.100 -0.022 0.000 0.943 78 R CB 0.227 30.514 30.300 -0.021 0.000 1.228 78 R HN 0.557 nan 8.270 nan 0.000 0.467 79 T N 0.070 114.626 114.554 0.004 0.000 2.919 79 T HA 0.357 4.707 4.350 -0.000 0.000 0.302 79 T C -1.717 172.990 174.700 0.012 0.000 1.031 79 T CA -1.126 60.989 62.100 0.026 0.000 1.127 79 T CB 0.661 69.563 68.868 0.057 0.000 0.952 79 T HN 0.494 nan 8.240 nan 0.000 0.540 80 P HA 0.448 nan 4.420 nan 0.000 0.276 80 P C -0.478 176.818 177.300 -0.006 0.000 1.244 80 P CA -0.593 62.464 63.100 -0.071 0.000 0.801 80 P CB 1.027 32.646 31.700 -0.136 0.000 1.006 81 V N -1.175 118.704 119.914 -0.057 0.000 3.074 81 V HA 0.300 4.420 4.120 -0.000 0.000 0.314 81 V C 1.313 177.418 176.094 0.017 0.000 1.117 81 V CA -0.707 61.631 62.300 0.062 0.000 1.014 81 V CB 1.199 33.071 31.823 0.081 0.000 1.057 81 V HN 0.335 nan 8.190 nan 0.000 0.438 82 V N 2.466 122.529 119.914 0.249 0.000 2.453 82 V HA -0.102 4.018 4.120 -0.000 0.000 0.252 82 V C 2.310 178.506 176.094 0.169 0.000 1.068 82 V CA 3.001 65.475 62.300 0.290 0.000 1.070 82 V CB -0.668 31.353 31.823 0.331 0.000 0.664 82 V HN 1.278 nan 8.190 nan 0.000 0.461 83 G N -0.948 107.909 108.800 0.094 0.000 2.448 83 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 83 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 83 G C 1.264 176.157 174.900 -0.012 0.000 1.127 83 G CA 0.885 46.012 45.100 0.045 0.000 0.766 83 G HN 0.593 nan 8.290 nan 0.000 0.552 84 D N -0.411 119.938 120.400 -0.085 0.000 2.224 84 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 84 D C 1.818 177.933 176.300 -0.308 0.000 0.965 84 D CA 0.726 54.584 54.000 -0.237 0.000 0.852 84 D CB -0.039 40.529 40.800 -0.387 0.000 0.947 84 D HN 0.454 nan 8.370 nan 0.000 0.494 85 Y N 1.065 121.274 120.300 -0.152 0.000 2.314 85 Y HA -0.063 4.487 4.550 -0.000 0.000 0.294 85 Y C 2.700 178.595 175.900 -0.008 0.000 1.119 85 Y CA 0.845 58.892 58.100 -0.088 0.000 1.179 85 Y CB -0.452 37.962 38.460 -0.077 0.000 1.025 85 Y HN -0.128 nan 8.280 nan 0.000 0.541 86 T N 0.298 114.943 114.554 0.151 0.000 2.665 86 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 86 T C 1.990 176.723 174.700 0.054 0.000 1.035 86 T CA 1.869 64.029 62.100 0.100 0.000 1.151 86 T CB -0.254 68.664 68.868 0.083 0.000 0.862 86 T HN 0.287 nan 8.240 nan 0.000 0.438 87 R N 0.190 120.700 120.500 0.016 0.000 2.066 87 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 87 R C 2.218 178.523 176.300 0.008 0.000 1.131 87 R CA 1.037 57.136 56.100 -0.002 0.000 0.955 87 R CB -0.371 29.906 30.300 -0.038 0.000 0.851 87 R HN 0.215 nan 8.270 nan 0.000 0.432 88 L N 0.626 121.833 121.223 -0.026 0.000 2.017 88 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 88 L C 2.483 179.427 176.870 0.123 0.000 1.073 88 L CA 2.239 57.102 54.840 0.039 0.000 0.745 88 L CB -1.514 40.486 42.059 -0.098 0.000 0.894 88 L HN 0.446 nan 8.230 nan 0.000 0.432 89 G N -1.367 107.479 108.800 0.076 0.000 2.432 89 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 89 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 89 G C 1.639 176.539 174.900 -0.000 0.000 1.135 89 G CA 0.833 45.959 45.100 0.044 0.000 0.767 89 G HN 0.514 nan 8.290 nan 0.000 0.550 90 A N 0.494 123.327 122.820 0.022 0.000 1.968 90 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 90 A C 2.113 179.704 177.584 0.012 0.000 1.169 90 A CA 1.600 53.645 52.037 0.013 0.000 0.638 90 A CB -0.228 18.787 19.000 0.025 0.000 0.812 90 A HN 0.428 nan 8.150 nan 0.000 0.446 91 E N -0.148 120.072 120.200 0.034 0.000 2.031 91 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 91 E C 1.875 178.438 176.600 -0.061 0.000 0.994 91 E CA 1.303 57.721 56.400 0.030 0.000 0.800 91 E CB -0.284 29.506 29.700 0.149 0.000 0.752 91 E HN 0.689 nan 8.360 nan 0.000 0.447 92 I N 0.881 121.382 120.570 -0.114 0.000 2.208 92 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 92 I C 2.584 178.660 176.117 -0.069 0.000 1.097 92 I CA 1.247 62.395 61.300 -0.254 0.000 1.363 92 I CB -0.636 37.094 38.000 -0.450 0.000 1.051 92 I HN 0.184 nan 8.210 nan 0.000 0.413 93 G N 1.445 110.215 108.800 -0.050 0.000 2.469 93 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 93 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 93 G C 1.732 176.716 174.900 0.140 0.000 1.136 93 G CA 1.158 46.280 45.100 0.036 0.000 0.759 93 G HN 0.508 nan 8.290 nan 0.000 0.562 94 R N -0.571 119.963 120.500 0.056 0.000 2.265 94 R HA 0.321 4.661 4.340 -0.000 0.000 0.194 94 R C 2.243 178.548 176.300 0.008 0.000 0.931 94 R CA 0.122 56.249 56.100 0.046 0.000 1.032 94 R CB -0.131 30.186 30.300 0.029 0.000 0.980 94 R HN 0.204 nan 8.270 nan 0.000 0.497 95 R N 0.351 120.835 120.500 -0.026 0.000 2.210 95 R HA 0.238 4.578 4.340 -0.000 0.000 0.203 95 R C 0.114 176.358 176.300 -0.093 0.000 1.010 95 R CA 0.089 56.145 56.100 -0.073 0.000 1.008 95 R CB 0.296 30.517 30.300 -0.131 0.000 0.923 95 R HN 0.113 nan 8.270 nan 0.000 0.469 96 I N 1.700 122.226 120.570 -0.073 0.000 2.441 96 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 96 I C -0.171 175.786 176.117 -0.266 0.000 1.049 96 I CA -0.351 60.846 61.300 -0.172 0.000 1.381 96 I CB 0.769 38.655 38.000 -0.189 0.000 1.409 96 I HN -0.057 nan 8.210 nan 0.000 0.523 97 D N 7.172 127.402 120.400 -0.283 0.000 2.441 97 D HA 0.249 4.889 4.640 -0.000 0.000 0.231 97 D C 0.497 176.548 176.300 -0.415 0.000 1.073 97 D CA -0.428 53.411 54.000 -0.268 0.000 0.850 97 D CB 1.129 41.843 40.800 -0.144 0.000 1.062 97 D HN 0.235 nan 8.370 nan 0.000 0.524 98 M N 2.465 121.707 119.600 -0.597 0.000 2.561 98 M HA 0.141 4.621 4.480 -0.000 0.000 0.238 98 M C 1.675 177.407 176.300 -0.946 0.000 1.131 98 M CA 0.014 54.744 55.300 -0.950 0.000 1.046 98 M CB -0.584 31.187 32.600 -1.382 0.000 1.532 98 M HN 0.455 nan 8.290 nan 0.000 0.497 99 A N -0.018 122.536 122.820 -0.443 0.000 1.883 99 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 99 A C 2.063 179.573 177.584 -0.123 0.000 1.186 99 A CA 1.499 53.424 52.037 -0.187 0.000 0.624 99 A CB -1.030 18.087 19.000 0.195 0.000 0.822 99 A HN 0.483 nan 8.150 nan 0.000 0.444 100 Y N -0.944 119.269 120.300 -0.145 0.000 2.224 100 Y HA -0.216 4.334 4.550 -0.000 0.000 0.289 100 Y C 1.958 177.798 175.900 -0.100 0.000 1.146 100 Y CA 1.663 59.718 58.100 -0.075 0.000 1.182 100 Y CB -0.561 37.855 38.460 -0.074 0.000 0.983 100 Y HN 0.332 nan 8.280 nan 0.000 0.524 101 F N -0.514 119.181 119.950 -0.426 0.000 2.095 101 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 101 F C 1.822 177.378 175.800 -0.406 0.000 1.104 101 F CA 1.867 59.593 58.000 -0.456 0.000 1.232 101 F CB -0.709 37.965 39.000 -0.543 0.000 0.987 101 F HN 0.069 nan 8.300 nan 0.000 0.475 102 Y N 0.605 120.697 120.300 -0.347 0.000 2.145 102 Y HA -0.213 4.337 4.550 -0.000 0.000 0.286 102 Y C 2.453 178.105 175.900 -0.414 0.000 1.145 102 Y CA 1.009 58.689 58.100 -0.699 0.000 1.148 102 Y CB -1.511 35.856 38.460 -1.822 0.000 0.981 102 Y HN 0.075 nan 8.280 nan 0.000 0.507 103 D N -0.441 119.921 120.400 -0.063 0.000 2.106 103 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 103 D C 2.115 178.368 176.300 -0.078 0.000 0.997 103 D CA 1.436 55.472 54.000 0.059 0.000 0.834 103 D CB -0.877 39.945 40.800 0.036 0.000 0.956 103 D HN 0.278 nan 8.370 nan 0.000 0.448 104 F N 1.134 120.791 119.950 -0.488 0.000 2.171 104 F HA -0.082 4.445 4.527 -0.000 0.000 0.300 104 F C 2.226 177.844 175.800 -0.304 0.000 1.090 104 F CA 0.904 58.621 58.000 -0.473 0.000 1.293 104 F CB -0.237 38.321 39.000 -0.736 0.000 1.013 104 F HN -0.097 nan 8.300 nan 0.000 0.486 105 L N -0.055 121.003 121.223 -0.275 0.000 2.027 105 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 105 L C 2.588 179.354 176.870 -0.174 0.000 1.074 105 L CA 1.770 56.461 54.840 -0.248 0.000 0.745 105 L CB -0.868 41.107 42.059 -0.140 0.000 0.898 105 L HN 0.079 nan 8.230 nan 0.000 0.433 106 K N 0.401 120.760 120.400 -0.069 0.000 1.991 106 K HA -0.286 4.034 4.320 -0.000 0.000 0.212 106 K C 1.883 178.456 176.600 -0.046 0.000 1.049 106 K CA 2.266 58.566 56.287 0.021 0.000 0.932 106 K CB -0.195 32.422 32.500 0.196 0.000 0.717 106 K HN 0.129 nan 8.250 nan 0.000 0.441 107 D N 0.554 120.905 120.400 -0.082 0.000 2.116 107 D HA -0.165 4.475 4.640 -0.000 0.000 0.193 107 D C 1.362 177.544 176.300 -0.197 0.000 0.998 107 D CA 1.399 55.330 54.000 -0.115 0.000 0.836 107 D CB 0.098 40.830 40.800 -0.115 0.000 0.951 107 D HN 0.114 nan 8.370 nan 0.000 0.449 108 K N 0.110 120.299 120.400 -0.351 0.000 2.444 108 K HA 0.002 4.322 4.320 -0.000 0.000 0.193 108 K C 0.615 177.089 176.600 -0.210 0.000 1.024 108 K CA 0.064 56.136 56.287 -0.358 0.000 1.077 108 K CB -0.292 31.826 32.500 -0.637 0.000 0.833 108 K HN 0.115 nan 8.250 nan 0.000 0.517 109 N N 0.624 119.233 118.700 -0.152 0.000 2.754 109 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 109 N C -0.386 175.076 175.510 -0.081 0.000 1.093 109 N CA 0.502 53.501 53.050 -0.085 0.000 0.699 109 N CB -0.735 37.715 38.487 -0.062 0.000 1.016 109 N HN 0.083 nan 8.380 nan 0.000 0.552 110 M N 0.065 119.599 119.600 -0.110 0.000 2.692 110 M HA 0.307 4.787 4.480 -0.000 0.000 0.372 110 M C 0.005 176.285 176.300 -0.033 0.000 1.192 110 M CA -0.418 54.836 55.300 -0.077 0.000 0.928 110 M CB -0.125 32.405 32.600 -0.116 0.000 1.366 110 M HN 0.111 nan 8.290 nan 0.000 0.517 111 I N 4.191 124.753 120.570 -0.014 0.000 2.821 111 I HA -0.039 4.131 4.170 -0.000 0.000 0.294 111 I C -1.458 174.701 176.117 0.069 0.000 1.210 111 I CA -0.838 60.484 61.300 0.038 0.000 1.430 111 I CB -0.149 37.872 38.000 0.036 0.000 1.356 111 I HN 0.042 nan 8.210 nan 0.000 0.563 112 P HA 0.031 nan 4.420 nan 0.000 0.269 112 P C -0.454 176.919 177.300 0.121 0.000 1.209 112 P CA -0.404 62.772 63.100 0.126 0.000 0.776 112 P CB 0.599 32.413 31.700 0.190 0.000 0.876 113 K N 2.015 122.470 120.400 0.092 0.000 2.485 113 K HA -0.058 4.262 4.320 -0.000 0.000 0.277 113 K C -0.623 176.058 176.600 0.135 0.000 0.990 113 K CA -0.068 56.276 56.287 0.094 0.000 0.994 113 K CB -0.063 32.471 32.500 0.056 0.000 0.906 113 K HN 0.344 nan 8.250 nan 0.000 0.488 114 Y N 5.837 126.130 120.300 -0.012 0.000 2.556 114 Y HA 0.199 4.749 4.550 -0.000 0.000 0.352 114 Y C -0.614 175.253 175.900 -0.055 0.000 1.006 114 Y CA -0.394 57.682 58.100 -0.040 0.000 1.277 114 Y CB 0.071 38.522 38.460 -0.014 0.000 1.136 114 Y HN 0.405 nan 8.280 nan 0.000 0.523 115 L N 8.029 129.077 121.223 -0.291 0.000 2.334 115 L HA 0.399 4.739 4.340 -0.000 0.000 0.270 115 L C -1.356 175.288 176.870 -0.376 0.000 1.018 115 L CA -2.250 52.437 54.840 -0.255 0.000 0.811 115 L CB 1.573 43.548 42.059 -0.139 0.000 1.271 115 L HN 0.327 nan 8.230 nan 0.000 0.443 116 P HA -0.271 nan 4.420 nan 0.000 0.216 116 P C 1.337 178.530 177.300 -0.178 0.000 1.157 116 P CA 1.484 64.468 63.100 -0.193 0.000 0.880 116 P CB 0.007 31.655 31.700 -0.087 0.000 0.791 117 Y N -0.205 119.958 120.300 -0.227 0.000 2.207 117 Y HA -0.220 4.330 4.550 -0.000 0.000 0.287 117 Y C 2.136 177.880 175.900 -0.261 0.000 1.156 117 Y CA 1.686 59.676 58.100 -0.183 0.000 1.182 117 Y CB -0.830 37.551 38.460 -0.132 0.000 0.979 117 Y HN -0.117 nan 8.280 nan 0.000 0.521 118 M N -0.603 118.658 119.600 -0.565 0.000 2.132 118 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 118 M C 2.073 178.094 176.300 -0.466 0.000 1.065 118 M CA 1.792 56.564 55.300 -0.880 0.000 1.122 118 M CB -0.376 31.551 32.600 -1.122 0.000 1.365 118 M HN 0.093 nan 8.290 nan 0.000 0.411 119 E N 1.154 120.991 120.200 -0.605 0.000 2.058 119 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 119 E C 1.728 178.238 176.600 -0.150 0.000 0.997 119 E CA 1.756 57.962 56.400 -0.323 0.000 0.801 119 E CB -0.199 29.295 29.700 -0.344 0.000 0.746 119 E HN 0.578 nan 8.360 nan 0.000 0.450 120 E N -0.265 119.812 120.200 -0.206 0.000 2.038 120 E HA -0.195 4.154 4.350 -0.000 0.000 0.195 120 E C 2.016 178.529 176.600 -0.146 0.000 1.000 120 E CA 1.466 57.770 56.400 -0.159 0.000 0.803 120 E CB -0.208 29.384 29.700 -0.181 0.000 0.750 120 E HN 0.230 nan 8.360 nan 0.000 0.448 121 I N 1.848 122.279 120.570 -0.231 0.000 2.286 121 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 121 I C 2.047 178.187 176.117 0.038 0.000 1.115 121 I CA 1.114 62.351 61.300 -0.104 0.000 1.392 121 I CB -1.296 36.691 38.000 -0.021 0.000 1.065 121 I HN 0.238 nan 8.210 nan 0.000 0.418 122 N N 0.852 119.610 118.700 0.098 0.000 2.188 122 N HA -0.113 4.627 4.740 -0.000 0.000 0.184 122 N C 1.806 177.351 175.510 0.060 0.000 1.018 122 N CA 0.862 53.996 53.050 0.141 0.000 0.858 122 N CB -0.096 38.532 38.487 0.235 0.000 0.989 122 N HN 0.344 nan 8.380 nan 0.000 0.426 123 R N 0.067 120.581 120.500 0.023 0.000 2.193 123 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 123 R C 0.825 177.124 176.300 -0.002 0.000 1.055 123 R CA 0.146 56.249 56.100 0.006 0.000 0.995 123 R CB -0.207 30.090 30.300 -0.005 0.000 0.893 123 R HN 0.322 nan 8.270 nan 0.000 0.459 124 M N 0.976 120.571 119.600 -0.008 0.000 2.219 124 M HA 0.077 4.557 4.480 -0.000 0.000 0.307 124 M C 0.660 176.959 176.300 -0.002 0.000 1.116 124 M CA 0.382 55.676 55.300 -0.010 0.000 1.181 124 M CB 0.279 32.868 32.600 -0.020 0.000 1.410 124 M HN -0.184 nan 8.290 nan 0.000 0.454 125 R N 1.257 121.755 120.500 -0.003 0.000 2.491 125 R HA 0.095 4.435 4.340 -0.000 0.000 0.283 125 R C -1.652 174.648 176.300 -0.000 0.000 1.072 125 R CA -1.378 54.723 56.100 0.001 0.000 1.048 125 R CB 0.338 30.640 30.300 0.002 0.000 0.983 125 R HN 0.348 nan 8.270 nan 0.000 0.450 126 P HA -0.245 nan 4.420 nan 0.000 0.217 126 P C 0.737 178.033 177.300 -0.007 0.000 1.151 126 P CA 1.632 64.734 63.100 0.003 0.000 0.849 126 P CB 0.175 31.884 31.700 0.015 0.000 0.787 127 A N -0.571 122.251 122.820 0.004 0.000 2.019 127 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 127 A C 1.690 179.268 177.584 -0.011 0.000 1.164 127 A CA 1.902 53.943 52.037 0.007 0.000 0.644 127 A CB -1.026 17.984 19.000 0.017 0.000 0.805 127 A HN 0.123 nan 8.150 nan 0.000 0.449 128 D N -0.838 119.552 120.400 -0.017 0.000 2.360 128 D HA 0.152 4.792 4.640 -0.000 0.000 0.210 128 D C 0.211 176.484 176.300 -0.044 0.000 1.047 128 D CA 0.049 54.034 54.000 -0.024 0.000 0.854 128 D CB 0.091 40.882 40.800 -0.015 0.000 0.936 128 D HN 0.137 nan 8.370 nan 0.000 0.514 129 V N 3.412 123.291 119.914 -0.059 0.000 2.529 129 V HA 0.063 4.183 4.120 -0.000 0.000 0.292 129 V C -1.963 174.047 176.094 -0.140 0.000 1.028 129 V CA -0.914 61.337 62.300 -0.082 0.000 1.074 129 V CB 0.709 32.484 31.823 -0.080 0.000 0.958 129 V HN -0.027 nan 8.190 nan 0.000 0.481 130 P HA 0.391 nan 4.420 nan 0.000 0.275 130 P C -0.899 176.225 177.300 -0.293 0.000 1.228 130 P CA -0.062 62.946 63.100 -0.153 0.000 0.786 130 P CB 0.986 32.649 31.700 -0.062 0.000 0.927 131 V N -1.154 118.510 119.914 -0.416 0.000 3.114 131 V HA 0.628 4.748 4.120 -0.000 0.000 0.308 131 V C -0.970 174.816 176.094 -0.514 0.000 1.168 131 V CA -1.096 60.775 62.300 -0.716 0.000 1.015 131 V CB 2.482 33.298 31.823 -1.679 0.000 1.050 131 V HN 0.284 nan 8.190 nan 0.000 0.433 132 K N 1.825 121.969 120.400 -0.428 0.000 2.358 132 K HA 0.514 4.834 4.320 -0.000 0.000 0.260 132 K C -0.643 175.870 176.600 -0.145 0.000 0.956 132 K CA -0.596 55.578 56.287 -0.188 0.000 0.834 132 K CB 2.038 34.481 32.500 -0.095 0.000 1.102 132 K HN 0.765 nan 8.250 nan 0.000 0.431 133 Y N 0.952 121.188 120.300 -0.107 0.000 2.395 133 Y HA -0.113 4.437 4.550 -0.000 0.000 0.293 133 Y C 1.994 177.700 175.900 -0.325 0.000 1.123 133 Y CA 0.845 58.799 58.100 -0.243 0.000 1.227 133 Y CB 0.198 38.157 38.460 -0.835 0.000 1.012 133 Y HN 0.574 nan 8.280 nan 0.000 0.552 134 M N -1.647 117.861 119.600 -0.154 0.000 2.504 134 M HA 0.490 4.970 4.480 -0.000 0.000 0.222 134 M C 0.508 176.788 176.300 -0.033 0.000 1.566 134 M CA 1.077 56.329 55.300 -0.081 0.000 1.099 134 M CB 0.982 33.559 32.600 -0.039 0.000 1.428 134 M HN -0.051 nan 8.290 nan 0.000 0.556 135 G N 0.000 108.819 108.800 0.031 0.000 5.446 135 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 135 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 135 G CA 0.000 nan 45.100 nan 0.000 0.502 135 G HN 0.000 nan 8.290 nan 0.000 0.925