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 3blz_1_D DATA FIRST_RESID 3 DATA SEQUENCE NTTYVQEYHA IVEVLSKYNE GGKKADSTIX RPAFSSQATI FGVDVDNKLT DATA SEQUENCE GGPIQGLFDV IDNVFHPSPE AKAAIARIDI VGTAASARID TDDISGFRFT DATA SEQUENCE DFFNLLKVEG KWTVVSKIYH THPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.538 175.510 0.047 0.000 1.280 3 N CA 0.000 53.072 53.050 0.036 0.000 0.885 3 N CB 0.000 38.502 38.487 0.025 0.000 1.341 4 T N -0.193 114.397 114.554 0.060 0.000 2.885 4 T HA 0.673 5.023 4.350 -0.000 0.000 0.285 4 T C 0.364 175.120 174.700 0.093 0.000 1.019 4 T CA -0.169 61.977 62.100 0.077 0.000 1.010 4 T CB 2.217 71.138 68.868 0.088 0.000 1.022 4 T HN 0.234 nan 8.240 nan 0.000 0.466 5 T N 0.014 114.630 114.554 0.103 0.000 2.881 5 T HA 0.320 4.669 4.350 -0.000 0.000 0.278 5 T C 0.798 175.591 174.700 0.154 0.000 0.982 5 T CA -0.725 61.452 62.100 0.128 0.000 0.989 5 T CB 0.647 69.586 68.868 0.119 0.000 1.058 5 T HN 0.607 nan 8.240 nan 0.000 0.529 6 Y N 0.809 121.141 120.300 0.054 0.000 2.181 6 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 6 Y C 2.441 178.368 175.900 0.046 0.000 1.146 6 Y CA 1.687 59.814 58.100 0.045 0.000 1.164 6 Y CB -0.557 37.910 38.460 0.013 0.000 0.982 6 Y HN 0.473 nan 8.280 nan 0.000 0.515 7 V N 0.266 120.311 119.914 0.219 0.000 2.295 7 V HA -0.372 3.747 4.120 -0.000 0.000 0.246 7 V C 2.169 178.376 176.094 0.188 0.000 1.049 7 V CA 2.296 64.686 62.300 0.150 0.000 1.024 7 V CB -0.753 31.164 31.823 0.157 0.000 0.648 7 V HN 0.454 nan 8.190 nan 0.000 0.447 8 Q N -0.583 119.321 119.800 0.172 0.000 2.061 8 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 8 Q C 2.399 178.478 176.000 0.132 0.000 0.984 8 Q CA 1.715 57.618 55.803 0.168 0.000 0.846 8 Q CB -0.200 28.616 28.738 0.130 0.000 0.902 8 Q HN 0.616 nan 8.270 nan 0.000 0.421 9 E N -0.032 120.210 120.200 0.071 0.000 2.072 9 E HA -0.184 4.165 4.350 -0.000 0.000 0.191 9 E C 1.733 178.209 176.600 -0.208 0.000 0.985 9 E CA 0.839 57.246 56.400 0.012 0.000 0.801 9 E CB -0.409 29.295 29.700 0.006 0.000 0.750 9 E HN 0.433 nan 8.360 nan 0.000 0.452 10 Y N 1.897 121.987 120.300 -0.351 0.000 2.081 10 Y HA -0.293 4.256 4.550 -0.000 0.000 0.280 10 Y C 2.446 178.135 175.900 -0.352 0.000 1.163 10 Y CA 2.081 59.930 58.100 -0.419 0.000 1.135 10 Y CB -0.261 37.956 38.460 -0.405 0.000 0.970 10 Y HN 0.164 nan 8.280 nan 0.000 0.498 11 H N -0.507 118.605 119.070 0.071 0.000 2.421 11 H HA -0.072 4.483 4.556 -0.000 0.000 0.298 11 H C 2.335 177.609 175.328 -0.090 0.000 1.087 11 H CA 1.134 57.185 56.048 0.006 0.000 1.330 11 H CB -0.727 29.094 29.762 0.099 0.000 1.388 11 H HN 0.541 nan 8.280 nan 0.000 0.526 12 A N 1.141 123.978 122.820 0.029 0.000 1.877 12 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 12 A C 2.669 180.188 177.584 -0.109 0.000 1.186 12 A CA 1.296 53.356 52.037 0.037 0.000 0.620 12 A CB -0.786 18.332 19.000 0.196 0.000 0.822 12 A HN 0.282 nan 8.150 nan 0.000 0.443 13 I N -0.464 119.870 120.570 -0.394 0.000 2.226 13 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 13 I C 2.320 178.184 176.117 -0.422 0.000 1.100 13 I CA 1.039 62.012 61.300 -0.545 0.000 1.374 13 I CB -0.284 37.200 38.000 -0.860 0.000 1.057 13 I HN 0.149 nan 8.210 nan 0.000 0.413 14 V N 0.710 120.350 119.914 -0.457 0.000 2.407 14 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 14 V C 2.462 178.451 176.094 -0.175 0.000 1.055 14 V CA 2.115 64.208 62.300 -0.344 0.000 1.049 14 V CB -0.639 30.979 31.823 -0.341 0.000 0.662 14 V HN 0.481 nan 8.190 nan 0.000 0.455 15 E N -0.031 120.102 120.200 -0.111 0.000 2.085 15 E HA -0.211 4.138 4.350 -0.000 0.000 0.194 15 E C 2.118 178.674 176.600 -0.073 0.000 0.994 15 E CA 1.826 58.193 56.400 -0.056 0.000 0.801 15 E CB -0.040 29.651 29.700 -0.015 0.000 0.743 15 E HN 0.446 nan 8.360 nan 0.000 0.453 16 V N 0.794 120.644 119.914 -0.107 0.000 2.323 16 V HA -0.231 3.889 4.120 -0.000 0.000 0.244 16 V C 2.369 178.358 176.094 -0.176 0.000 1.041 16 V CA 1.493 63.719 62.300 -0.122 0.000 1.025 16 V CB -0.410 31.339 31.823 -0.124 0.000 0.656 16 V HN 0.332 nan 8.190 nan 0.000 0.451 17 L N -0.015 121.060 121.223 -0.246 0.000 2.141 17 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 17 L C 2.703 179.518 176.870 -0.092 0.000 1.094 17 L CA 1.462 56.137 54.840 -0.275 0.000 0.763 17 L CB -0.664 41.161 42.059 -0.391 0.000 0.908 17 L HN 0.385 nan 8.230 nan 0.000 0.437 18 S N 0.368 116.020 115.700 -0.080 0.000 2.374 18 S HA -0.250 4.219 4.470 -0.000 0.000 0.227 18 S C 2.009 176.607 174.600 -0.004 0.000 1.037 18 S CA 1.652 59.835 58.200 -0.029 0.000 1.024 18 S CB -0.042 63.141 63.200 -0.029 0.000 0.861 18 S HN 0.376 nan 8.310 nan 0.000 0.456 19 K N -0.720 119.677 120.400 -0.004 0.000 2.097 19 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 19 K C 2.029 178.670 176.600 0.068 0.000 1.049 19 K CA 1.697 57.996 56.287 0.020 0.000 0.933 19 K CB -0.418 32.091 32.500 0.014 0.000 0.717 19 K HN 0.597 nan 8.250 nan 0.000 0.442 20 Y N 2.463 122.748 120.300 -0.025 0.000 2.145 20 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 20 Y C 1.737 177.683 175.900 0.077 0.000 1.145 20 Y CA 1.511 59.649 58.100 0.063 0.000 1.148 20 Y CB -0.217 38.233 38.460 -0.016 0.000 0.981 20 Y HN 0.062 nan 8.280 nan 0.000 0.507 21 N N 0.590 119.246 118.700 -0.073 0.000 2.142 21 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 21 N C 1.881 177.334 175.510 -0.096 0.000 1.023 21 N CA 1.551 54.528 53.050 -0.121 0.000 0.852 21 N CB -0.502 37.992 38.487 0.013 0.000 0.998 21 N HN 0.615 nan 8.380 nan 0.000 0.424 22 E N 0.425 120.596 120.200 -0.048 0.000 2.051 22 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 22 E C 1.947 178.526 176.600 -0.034 0.000 0.991 22 E CA 1.183 57.567 56.400 -0.028 0.000 0.799 22 E CB -0.239 29.454 29.700 -0.012 0.000 0.748 22 E HN 0.346 nan 8.360 nan 0.000 0.449 23 G N 0.196 108.970 108.800 -0.043 0.000 2.422 23 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 23 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 23 G C 1.495 176.369 174.900 -0.043 0.000 1.146 23 G CA 0.814 45.893 45.100 -0.035 0.000 0.769 23 G HN 0.429 nan 8.290 nan 0.000 0.547 24 G N 0.497 109.226 108.800 -0.119 0.000 2.433 24 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 24 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 24 G C 1.697 176.630 174.900 0.054 0.000 1.186 24 G CA 1.235 46.299 45.100 -0.059 0.000 0.779 24 G HN 0.502 nan 8.290 nan 0.000 0.543 25 K N 0.478 120.880 120.400 0.004 0.000 2.097 25 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 25 K C 2.208 178.827 176.600 0.031 0.000 1.049 25 K CA 1.178 57.476 56.287 0.019 0.000 0.933 25 K CB -0.095 32.409 32.500 0.007 0.000 0.717 25 K HN 0.201 nan 8.250 nan 0.000 0.442 26 K N -0.238 120.178 120.400 0.027 0.000 2.487 26 K HA 0.131 4.451 4.320 -0.000 0.000 0.192 26 K C 0.191 176.823 176.600 0.052 0.000 1.027 26 K CA 0.487 56.794 56.287 0.033 0.000 1.054 26 K CB 0.424 32.934 32.500 0.017 0.000 0.824 26 K HN 0.271 nan 8.250 nan 0.000 0.510 27 A N 2.815 125.681 122.820 0.077 0.000 2.610 27 A HA -0.184 4.136 4.320 -0.000 0.000 0.299 27 A C -0.497 177.120 177.584 0.054 0.000 1.487 27 A CA 1.096 53.199 52.037 0.110 0.000 0.743 27 A CB -1.610 17.479 19.000 0.148 0.000 1.070 27 A HN 0.425 nan 8.150 nan 0.000 0.439 28 D N -0.418 119.992 120.400 0.017 0.000 2.402 28 D HA 0.469 5.108 4.640 -0.000 0.000 0.252 28 D C 1.084 177.354 176.300 -0.050 0.000 1.294 28 D CA 0.326 54.319 54.000 -0.013 0.000 0.948 28 D CB 1.045 41.838 40.800 -0.012 0.000 1.202 28 D HN 0.525 nan 8.370 nan 0.000 0.561 29 S N 1.369 117.020 115.700 -0.082 0.000 2.481 29 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 29 S C 1.786 176.204 174.600 -0.303 0.000 0.996 29 S CA 1.398 59.487 58.200 -0.184 0.000 0.942 29 S CB -0.489 62.599 63.200 -0.187 0.000 0.768 29 S HN 0.517 nan 8.310 nan 0.000 0.520 30 T N 0.370 114.809 114.554 -0.191 0.000 2.915 30 T HA 0.169 4.519 4.350 -0.000 0.000 0.269 30 T C 1.079 175.705 174.700 -0.124 0.000 1.071 30 T CA 0.330 62.328 62.100 -0.171 0.000 1.132 30 T CB -0.786 68.021 68.868 -0.103 0.000 0.878 30 T HN 0.448 nan 8.240 nan 0.000 0.479 34 P HA 0.038 nan 4.420 nan 0.000 0.223 34 P C 0.667 178.011 177.300 0.073 0.000 1.144 34 P CA 1.702 64.842 63.100 0.066 0.000 0.783 34 P CB 0.052 31.765 31.700 0.023 0.000 0.771 35 A N -1.971 120.892 122.820 0.072 0.000 2.119 35 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 35 A C 0.586 178.012 177.584 -0.263 0.000 1.152 35 A CA 0.648 52.602 52.037 -0.137 0.000 0.708 35 A CB -0.808 18.019 19.000 -0.289 0.000 0.805 35 A HN 0.104 nan 8.150 nan 0.000 0.460 36 F N -0.519 119.519 119.950 0.147 0.000 2.469 36 F HA 0.466 4.993 4.527 -0.000 0.000 0.332 36 F C 0.890 176.764 175.800 0.124 0.000 1.103 36 F CA -0.682 57.413 58.000 0.157 0.000 0.979 36 F CB 1.633 40.777 39.000 0.240 0.000 1.137 36 F HN -0.048 nan 8.300 nan 0.000 0.463 37 S N 1.020 116.873 115.700 0.255 0.000 2.566 37 S HA 0.007 4.477 4.470 -0.000 0.000 0.280 37 S C 1.432 176.140 174.600 0.179 0.000 1.343 37 S CA 0.031 58.333 58.200 0.170 0.000 1.036 37 S CB 0.595 63.869 63.200 0.123 0.000 0.866 37 S HN 0.818 nan 8.310 nan 0.000 0.526 38 S N 3.093 118.868 115.700 0.124 0.000 2.419 38 S HA -0.139 4.330 4.470 -0.000 0.000 0.233 38 S C 1.284 175.921 174.600 0.063 0.000 1.016 38 S CA 1.020 59.279 58.200 0.098 0.000 0.974 38 S CB -0.461 62.782 63.200 0.071 0.000 0.786 38 S HN 0.856 nan 8.310 nan 0.000 0.492 39 Q N 1.068 120.905 119.800 0.062 0.000 2.280 39 Q HA 0.468 4.808 4.340 -0.000 0.000 0.202 39 Q C 0.528 176.557 176.000 0.048 0.000 0.903 39 Q CA 0.015 55.844 55.803 0.043 0.000 0.948 39 Q CB 0.167 28.930 28.738 0.042 0.000 1.058 39 Q HN 0.704 nan 8.270 nan 0.000 0.493 40 A N 1.519 124.382 122.820 0.072 0.000 2.425 40 A HA 0.312 4.632 4.320 -0.000 0.000 0.242 40 A C 0.511 178.075 177.584 -0.032 0.000 1.077 40 A CA 0.051 52.139 52.037 0.084 0.000 0.781 40 A CB 0.305 19.445 19.000 0.234 0.000 1.020 40 A HN 0.245 nan 8.150 nan 0.000 0.494 41 T N -0.673 113.863 114.554 -0.030 0.000 2.924 41 T HA 0.670 5.020 4.350 -0.000 0.000 0.291 41 T C -0.453 174.116 174.700 -0.218 0.000 1.045 41 T CA -0.544 61.458 62.100 -0.164 0.000 1.015 41 T CB 1.201 70.046 68.868 -0.039 0.000 1.103 41 T HN 0.940 nan 8.240 nan 0.000 0.496 42 I N 1.519 121.809 120.570 -0.467 0.000 2.533 42 I HA 0.756 4.926 4.170 -0.000 0.000 0.290 42 I C -2.053 173.708 176.117 -0.592 0.000 1.056 42 I CA -1.235 59.851 61.300 -0.357 0.000 1.057 42 I CB 1.229 39.032 38.000 -0.329 0.000 1.240 42 I HN 0.719 nan 8.210 nan 0.000 0.423 43 F N 4.752 124.686 119.950 -0.026 0.000 2.601 43 F HA 0.847 5.374 4.527 -0.000 0.000 0.309 43 F C 0.341 175.978 175.800 -0.271 0.000 1.089 43 F CA -0.443 57.509 58.000 -0.079 0.000 0.940 43 F CB 2.246 41.189 39.000 -0.094 0.000 1.273 43 F HN 0.511 nan 8.300 nan 0.000 0.450 44 G N 0.120 108.806 108.800 -0.190 0.000 2.921 44 G HA2 0.673 4.633 3.960 -0.000 0.000 0.291 44 G HA3 0.673 4.633 3.960 -0.000 0.000 0.291 44 G C -1.862 172.911 174.900 -0.211 0.000 1.370 44 G CA -0.756 43.952 45.100 -0.653 0.000 0.847 44 G HN 0.865 nan 8.290 nan 0.000 0.532 45 V N -0.649 119.155 119.914 -0.184 0.000 2.555 45 V HA 0.692 4.812 4.120 -0.000 0.000 0.302 45 V C -0.388 175.706 176.094 0.001 0.000 1.038 45 V CA -0.780 61.491 62.300 -0.049 0.000 0.887 45 V CB 1.286 33.090 31.823 -0.031 0.000 0.991 45 V HN 0.903 nan 8.190 nan 0.000 0.434 46 D N 3.048 123.466 120.400 0.030 0.000 2.447 46 D HA 0.141 4.781 4.640 -0.000 0.000 0.265 46 D C 1.181 177.510 176.300 0.049 0.000 1.250 46 D CA -0.021 54.011 54.000 0.054 0.000 1.046 46 D CB 1.121 41.954 40.800 0.055 0.000 1.095 46 D HN 0.356 nan 8.370 nan 0.000 0.555 47 V N -0.326 119.622 119.914 0.056 0.000 2.720 47 V HA -0.152 3.968 4.120 -0.000 0.000 0.256 47 V C 0.531 176.649 176.094 0.040 0.000 1.082 47 V CA 1.819 64.150 62.300 0.051 0.000 1.101 47 V CB -0.612 31.244 31.823 0.055 0.000 0.693 47 V HN 0.420 nan 8.190 nan 0.000 0.479 48 D N 0.594 121.014 120.400 0.034 0.000 2.336 48 D HA 0.083 4.723 4.640 -0.000 0.000 0.228 48 D C 0.644 176.956 176.300 0.020 0.000 1.120 48 D CA 0.116 54.131 54.000 0.025 0.000 0.839 48 D CB -0.188 40.625 40.800 0.023 0.000 0.932 48 D HN 0.504 nan 8.370 nan 0.000 0.509 49 N N 0.910 119.623 118.700 0.022 0.000 2.741 49 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 49 N C -0.239 175.273 175.510 0.002 0.000 1.112 49 N CA 0.873 53.931 53.050 0.013 0.000 0.750 49 N CB -0.916 37.577 38.487 0.011 0.000 1.119 49 N HN 0.423 nan 8.380 nan 0.000 0.561 50 K N 0.529 120.934 120.400 0.007 0.000 2.110 50 K HA 0.343 4.662 4.320 -0.000 0.000 0.263 50 K C 0.364 176.967 176.600 0.004 0.000 0.975 50 K CA -0.954 55.335 56.287 0.002 0.000 0.895 50 K CB 1.386 33.892 32.500 0.010 0.000 1.060 50 K HN -0.041 nan 8.250 nan 0.000 0.448 51 L N 1.757 122.974 121.223 -0.010 0.000 2.540 51 L HA 0.012 4.352 4.340 -0.000 0.000 0.276 51 L C -0.080 176.839 176.870 0.082 0.000 1.212 51 L CA 1.390 56.231 54.840 0.002 0.000 0.893 51 L CB 0.459 42.473 42.059 -0.075 0.000 1.138 51 L HN 0.617 nan 8.230 nan 0.000 0.491 52 T N 3.915 118.558 114.554 0.148 0.000 2.921 52 T HA 0.795 5.145 4.350 -0.000 0.000 0.297 52 T C -0.258 174.561 174.700 0.198 0.000 1.013 52 T CA 0.220 62.413 62.100 0.155 0.000 0.990 52 T CB 0.842 69.766 68.868 0.094 0.000 1.023 52 T HN 1.186 nan 8.240 nan 0.000 0.447 53 G N 2.154 111.000 108.800 0.077 0.000 2.247 53 G HA2 0.528 4.488 3.960 -0.000 0.000 0.229 53 G HA3 0.528 4.488 3.960 -0.000 0.000 0.229 53 G C 0.051 174.693 174.900 -0.431 0.000 1.345 53 G CA 0.263 45.217 45.100 -0.244 0.000 1.100 53 G HN 1.926 nan 8.290 nan 0.000 0.473 54 G N -0.689 107.516 108.800 -0.992 0.000 2.295 54 G HA2 0.524 4.484 3.960 -0.000 0.000 0.155 54 G HA3 0.524 4.484 3.960 -0.000 0.000 0.155 54 G C -3.095 171.510 174.900 -0.492 0.000 1.307 54 G CA 0.572 45.314 45.100 -0.596 0.000 1.140 54 G HN 1.196 nan 8.290 nan 0.000 0.470 55 P HA 0.300 nan 4.420 nan 0.000 0.269 55 P C 0.797 177.868 177.300 -0.382 0.000 1.209 55 P CA -0.184 62.758 63.100 -0.263 0.000 0.776 55 P CB 1.095 32.691 31.700 -0.174 0.000 0.876 56 I N 1.842 122.151 120.570 -0.435 0.000 2.567 56 I HA -0.247 3.923 4.170 -0.000 0.000 0.257 56 I C 2.277 177.765 176.117 -1.049 0.000 1.184 56 I CA 1.514 62.369 61.300 -0.742 0.000 1.451 56 I CB -0.731 36.821 38.000 -0.747 0.000 1.089 56 I HN 0.301 nan 8.210 nan 0.000 0.441 57 Q N 0.719 120.139 119.800 -0.633 0.000 2.197 57 Q HA -0.148 4.191 4.340 -0.000 0.000 0.207 57 Q C 2.231 178.001 176.000 -0.382 0.000 0.984 57 Q CA 2.033 57.576 55.803 -0.434 0.000 0.869 57 Q CB -1.035 27.621 28.738 -0.136 0.000 0.906 57 Q HN 0.523 nan 8.270 nan 0.000 0.426 58 G N 0.596 109.173 108.800 -0.373 0.000 2.440 58 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 58 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 58 G C 1.313 176.006 174.900 -0.346 0.000 1.154 58 G CA 0.965 45.885 45.100 -0.299 0.000 0.767 58 G HN 0.440 nan 8.290 nan 0.000 0.552 59 L N -0.031 120.885 121.223 -0.512 0.000 2.012 59 L HA 0.019 4.358 4.340 -0.000 0.000 0.210 59 L C 2.505 179.192 176.870 -0.304 0.000 1.073 59 L CA 1.661 56.202 54.840 -0.498 0.000 0.748 59 L CB -0.743 40.920 42.059 -0.659 0.000 0.891 59 L HN 0.183 nan 8.230 nan 0.000 0.431 60 F N 0.087 119.880 119.950 -0.261 0.000 2.186 60 F HA -0.135 4.391 4.527 -0.000 0.000 0.299 60 F C 2.355 178.052 175.800 -0.171 0.000 1.090 60 F CA 0.887 58.767 58.000 -0.200 0.000 1.307 60 F CB -1.463 37.445 39.000 -0.154 0.000 1.019 60 F HN 0.190 nan 8.300 nan 0.000 0.489 61 D N 0.251 120.650 120.400 -0.003 0.000 2.104 61 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 61 D C 2.600 178.850 176.300 -0.083 0.000 0.994 61 D CA 1.188 55.163 54.000 -0.041 0.000 0.830 61 D CB -0.646 40.116 40.800 -0.063 0.000 0.959 61 D HN 0.094 nan 8.370 nan 0.000 0.452 62 V N 1.371 121.183 119.914 -0.169 0.000 2.343 62 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 62 V C 2.410 178.296 176.094 -0.346 0.000 1.051 62 V CA 0.892 63.045 62.300 -0.245 0.000 1.036 62 V CB -0.222 31.377 31.823 -0.374 0.000 0.654 62 V HN 0.188 nan 8.190 nan 0.000 0.451 63 I N 0.309 120.650 120.570 -0.381 0.000 2.226 63 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 63 I C 2.176 178.254 176.117 -0.064 0.000 1.100 63 I CA 1.771 62.881 61.300 -0.317 0.000 1.374 63 I CB -1.132 36.761 38.000 -0.177 0.000 1.057 63 I HN 0.379 nan 8.210 nan 0.000 0.413 64 D N 0.291 120.671 120.400 -0.033 0.000 2.213 64 D HA -0.064 4.575 4.640 -0.000 0.000 0.205 64 D C 1.661 177.984 176.300 0.040 0.000 0.961 64 D CA 0.774 54.782 54.000 0.014 0.000 0.853 64 D CB -0.068 40.737 40.800 0.007 0.000 0.967 64 D HN 0.331 nan 8.370 nan 0.000 0.496 65 N N -0.422 118.297 118.700 0.031 0.000 2.368 65 N HA 0.024 4.764 4.740 -0.000 0.000 0.178 65 N C 1.579 177.144 175.510 0.093 0.000 1.076 65 N CA 0.181 53.262 53.050 0.050 0.000 0.889 65 N CB 1.211 39.714 38.487 0.027 0.000 1.040 65 N HN 0.050 nan 8.380 nan 0.000 0.463 66 V N -0.066 119.925 119.914 0.129 0.000 2.911 66 V HA 0.239 4.359 4.120 -0.000 0.000 0.237 66 V C 0.229 176.552 176.094 0.381 0.000 1.156 66 V CA 0.233 62.677 62.300 0.240 0.000 1.180 66 V CB 0.075 32.058 31.823 0.267 0.000 0.932 66 V HN -0.076 nan 8.190 nan 0.000 0.483 67 F N 1.875 121.853 119.950 0.046 0.000 2.450 67 F HA 0.440 4.967 4.527 -0.000 0.000 0.339 67 F C 0.683 176.484 175.800 0.001 0.000 1.146 67 F CA -1.089 56.899 58.000 -0.019 0.000 1.267 67 F CB 0.051 39.032 39.000 -0.032 0.000 1.178 67 F HN 0.406 nan 8.300 nan 0.000 0.585 68 H N -0.284 118.875 119.070 0.149 0.000 2.670 68 H HA 0.612 5.168 4.556 -0.000 0.000 0.361 68 H C -3.008 172.351 175.328 0.050 0.000 1.169 68 H CA -3.197 52.895 56.048 0.074 0.000 1.198 68 H CB 0.448 30.222 29.762 0.020 0.000 1.700 68 H HN 0.201 nan 8.280 nan 0.000 0.542 69 P HA 0.074 nan 4.420 nan 0.000 0.264 69 P C -0.661 176.745 177.300 0.177 0.000 1.193 69 P CA 0.042 63.220 63.100 0.130 0.000 0.763 69 P CB 0.606 32.365 31.700 0.098 0.000 0.810 70 S N 5.140 120.884 115.700 0.074 0.000 2.406 70 S HA 0.246 4.716 4.470 -0.000 0.000 0.224 70 S C -1.566 173.055 174.600 0.035 0.000 1.426 70 S CA -0.943 57.290 58.200 0.055 0.000 1.179 70 S CB 0.798 63.968 63.200 -0.049 0.000 1.042 70 S HN 0.417 nan 8.310 nan 0.000 0.479 71 P HA -0.085 nan 4.420 nan 0.000 0.218 71 P C 1.103 178.412 177.300 0.015 0.000 1.148 71 P CA 0.965 64.079 63.100 0.023 0.000 0.822 71 P CB 0.175 31.887 31.700 0.019 0.000 0.784 72 E N -0.440 119.767 120.200 0.012 0.000 2.347 72 E HA 0.127 4.477 4.350 -0.000 0.000 0.196 72 E C 1.292 177.895 176.600 0.004 0.000 1.008 72 E CA 0.461 56.864 56.400 0.004 0.000 0.852 72 E CB -0.996 28.703 29.700 -0.003 0.000 0.783 72 E HN 0.418 nan 8.360 nan 0.000 0.505 73 A N 1.777 124.601 122.820 0.006 0.000 2.567 73 A HA 0.159 4.478 4.320 -0.000 0.000 0.240 73 A C 0.339 177.935 177.584 0.021 0.000 1.053 73 A CA 0.569 52.613 52.037 0.012 0.000 0.755 73 A CB 0.080 19.088 19.000 0.014 0.000 0.978 73 A HN 0.147 nan 8.150 nan 0.000 0.507 74 K N 1.504 121.921 120.400 0.029 0.000 2.507 74 K HA 0.578 4.897 4.320 -0.000 0.000 0.252 74 K C -0.732 175.900 176.600 0.054 0.000 0.943 74 K CA -0.321 55.987 56.287 0.034 0.000 0.808 74 K CB 2.338 34.852 32.500 0.024 0.000 1.142 74 K HN 0.781 nan 8.250 nan 0.000 0.426 75 A N 1.731 124.587 122.820 0.061 0.000 2.324 75 A HA 0.817 5.137 4.320 -0.000 0.000 0.330 75 A C -0.903 176.725 177.584 0.073 0.000 1.165 75 A CA -0.654 51.434 52.037 0.085 0.000 0.813 75 A CB 1.321 20.379 19.000 0.096 0.000 1.197 75 A HN 0.707 nan 8.150 nan 0.000 0.484 76 A N 2.328 125.197 122.820 0.083 0.000 2.311 76 A HA 0.618 4.937 4.320 -0.000 0.000 0.306 76 A C -0.379 177.253 177.584 0.081 0.000 1.189 76 A CA -0.444 51.637 52.037 0.073 0.000 0.791 76 A CB 0.232 19.271 19.000 0.064 0.000 1.172 76 A HN 0.735 nan 8.150 nan 0.000 0.481 77 I N 3.601 124.213 120.570 0.069 0.000 2.349 77 I HA 0.042 4.212 4.170 -0.000 0.000 0.302 77 I C 1.623 177.792 176.117 0.088 0.000 1.180 77 I CA -0.042 61.294 61.300 0.059 0.000 1.405 77 I CB 0.491 38.494 38.000 0.004 0.000 1.474 77 I HN 0.811 nan 8.210 nan 0.000 0.632 78 A N 6.561 129.435 122.820 0.090 0.000 1.933 78 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 78 A C 1.307 178.959 177.584 0.114 0.000 1.175 78 A CA 1.235 53.330 52.037 0.096 0.000 0.628 78 A CB 0.026 19.082 19.000 0.093 0.000 0.814 78 A HN 0.757 nan 8.150 nan 0.000 0.444 79 R N -1.404 119.172 120.500 0.127 0.000 2.579 79 R HA 0.577 4.917 4.340 -0.000 0.000 0.260 79 R C -2.388 173.989 176.300 0.127 0.000 1.103 79 R CA -0.585 55.600 56.100 0.142 0.000 0.942 79 R CB 0.853 31.243 30.300 0.150 0.000 1.251 79 R HN 0.170 nan 8.270 nan 0.000 0.450 80 I N 3.317 123.976 120.570 0.149 0.000 2.468 80 I HA 0.255 4.425 4.170 -0.000 0.000 0.284 80 I C -1.154 175.035 176.117 0.120 0.000 1.038 80 I CA -0.898 60.439 61.300 0.062 0.000 1.083 80 I CB 2.100 40.062 38.000 -0.063 0.000 1.223 80 I HN 0.524 nan 8.210 nan 0.000 0.443 81 D N 7.282 127.732 120.400 0.083 0.000 2.249 81 D HA 0.580 5.219 4.640 -0.000 0.000 0.246 81 D C -0.466 175.852 176.300 0.030 0.000 1.114 81 D CA 0.186 54.262 54.000 0.127 0.000 0.854 81 D CB 1.578 42.438 40.800 0.099 0.000 1.132 81 D HN 0.286 nan 8.370 nan 0.000 0.461 82 I N 2.121 122.717 120.570 0.043 0.000 2.447 82 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 82 I C -0.854 175.314 176.117 0.085 0.000 1.023 82 I CA -0.953 60.289 61.300 -0.098 0.000 1.083 82 I CB 2.055 39.764 38.000 -0.485 0.000 1.245 82 I HN -0.066 nan 8.210 nan 0.000 0.434 83 V N 5.687 125.672 119.914 0.119 0.000 2.398 83 V HA 0.590 4.710 4.120 -0.000 0.000 0.282 83 V C 0.828 177.010 176.094 0.146 0.000 1.014 83 V CA 0.021 62.402 62.300 0.135 0.000 0.838 83 V CB 0.690 32.579 31.823 0.110 0.000 1.018 83 V HN 1.131 nan 8.190 nan 0.000 0.432 84 G N 5.199 114.083 108.800 0.140 0.000 2.634 84 G HA2 -0.395 3.564 3.960 -0.000 0.000 0.318 84 G HA3 -0.395 3.564 3.960 -0.000 0.000 0.318 84 G C 1.091 176.077 174.900 0.144 0.000 1.207 84 G CA 1.290 46.459 45.100 0.114 0.000 0.987 84 G HN 1.336 nan 8.290 nan 0.000 0.547 85 T N -0.868 113.720 114.554 0.057 0.000 3.107 85 T HA 0.666 5.016 4.350 -0.000 0.000 0.249 85 T C 0.666 175.394 174.700 0.047 0.000 1.096 85 T CA 1.436 63.484 62.100 -0.087 0.000 1.012 85 T CB 0.218 69.017 68.868 -0.114 0.000 0.977 85 T HN 1.922 nan 8.240 nan 0.000 0.527 86 A N 0.499 123.474 122.820 0.258 0.000 2.374 86 A HA 0.952 5.272 4.320 -0.000 0.000 0.317 86 A C -0.355 177.421 177.584 0.320 0.000 1.094 86 A CA -0.665 51.549 52.037 0.295 0.000 0.765 86 A CB 1.556 20.644 19.000 0.146 0.000 1.268 86 A HN 0.870 nan 8.150 nan 0.000 0.438 87 A N 0.392 123.348 122.820 0.227 0.000 2.594 87 A HA 0.825 5.145 4.320 -0.000 0.000 0.295 87 A C -0.613 176.985 177.584 0.024 0.000 1.071 87 A CA -0.003 52.034 52.037 -0.001 0.000 0.685 87 A CB 1.392 20.150 19.000 -0.404 0.000 1.285 87 A HN 1.850 nan 8.150 nan 0.000 0.405 88 S N -0.001 115.705 115.700 0.011 0.000 2.594 88 S HA 0.768 5.237 4.470 -0.000 0.000 0.296 88 S C -0.519 174.132 174.600 0.086 0.000 1.124 88 S CA 0.256 58.500 58.200 0.073 0.000 1.011 88 S CB 1.079 64.326 63.200 0.079 0.000 1.016 88 S HN 2.145 nan 8.310 nan 0.000 0.485 89 A N 4.108 127.023 122.820 0.158 0.000 2.374 89 A HA 0.855 5.175 4.320 -0.000 0.000 0.317 89 A C -0.520 177.263 177.584 0.333 0.000 1.094 89 A CA -0.892 51.240 52.037 0.159 0.000 0.765 89 A CB 1.381 20.375 19.000 -0.010 0.000 1.268 89 A HN 0.854 nan 8.150 nan 0.000 0.438 90 R N 1.742 122.392 120.500 0.250 0.000 2.494 90 R HA 0.724 5.064 4.340 -0.000 0.000 0.305 90 R C -1.749 174.623 176.300 0.119 0.000 0.959 90 R CA -0.435 55.763 56.100 0.163 0.000 0.864 90 R CB 0.872 31.272 30.300 0.165 0.000 1.159 90 R HN 0.687 nan 8.270 nan 0.000 0.446 91 I N 3.274 123.923 120.570 0.132 0.000 2.466 91 I HA 0.291 4.460 4.170 -0.000 0.000 0.289 91 I C -1.097 175.109 176.117 0.148 0.000 1.026 91 I CA -0.938 60.465 61.300 0.172 0.000 1.078 91 I CB 2.374 40.555 38.000 0.302 0.000 1.249 91 I HN 0.586 nan 8.210 nan 0.000 0.429 92 D N 3.844 124.324 120.400 0.133 0.000 2.278 92 D HA 0.547 5.187 4.640 -0.000 0.000 0.245 92 D C -0.869 175.529 176.300 0.163 0.000 1.052 92 D CA -0.073 54.014 54.000 0.145 0.000 0.834 92 D CB 2.054 42.909 40.800 0.092 0.000 1.194 92 D HN 0.359 nan 8.370 nan 0.000 0.481 93 T N 1.626 116.306 114.554 0.210 0.000 2.879 93 T HA 0.404 4.753 4.350 -0.000 0.000 0.290 93 T C -1.066 173.712 174.700 0.130 0.000 0.993 93 T CA -0.883 61.331 62.100 0.190 0.000 0.975 93 T CB 1.342 70.376 68.868 0.276 0.000 0.981 93 T HN 0.141 nan 8.240 nan 0.000 0.439 94 D N 2.018 122.456 120.400 0.064 0.000 2.163 94 D HA 0.343 4.983 4.640 -0.000 0.000 0.248 94 D C -0.005 176.298 176.300 0.005 0.000 1.035 94 D CA -0.163 53.844 54.000 0.011 0.000 0.872 94 D CB 1.019 41.815 40.800 -0.007 0.000 1.183 94 D HN 0.562 nan 8.370 nan 0.000 0.445 95 D N 1.042 121.423 120.400 -0.032 0.000 2.716 95 D HA -0.214 4.426 4.640 -0.000 0.000 0.239 95 D C -0.245 176.020 176.300 -0.057 0.000 1.125 95 D CA 0.461 54.429 54.000 -0.053 0.000 0.681 95 D CB -0.972 39.807 40.800 -0.035 0.000 1.070 95 D HN 0.375 nan 8.370 nan 0.000 0.432 96 I N -0.003 120.529 120.570 -0.064 0.000 2.359 96 I HA 0.114 4.283 4.170 -0.000 0.000 0.284 96 I C 0.257 176.164 176.117 -0.351 0.000 1.018 96 I CA -0.107 61.128 61.300 -0.109 0.000 1.173 96 I CB 0.792 38.838 38.000 0.077 0.000 1.326 96 I HN 0.045 nan 8.210 nan 0.000 0.462 97 S N 5.341 120.701 115.700 -0.566 0.000 3.486 97 S HA -0.213 4.257 4.470 -0.000 0.000 0.371 97 S C 1.158 175.409 174.600 -0.581 0.000 1.001 97 S CA 1.068 58.739 58.200 -0.881 0.000 1.164 97 S CB -1.415 60.943 63.200 -1.403 0.000 0.911 97 S HN 1.438 nan 8.310 nan 0.000 0.472 98 G N -1.449 107.115 108.800 -0.393 0.000 2.205 98 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.261 98 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.261 98 G C -0.055 174.499 174.900 -0.577 0.000 0.980 98 G CA 0.341 45.161 45.100 -0.468 0.000 0.632 98 G HN 0.619 nan 8.290 nan 0.000 0.533 99 F N 0.039 119.806 119.950 -0.305 0.000 2.483 99 F HA 0.792 5.319 4.527 -0.000 0.000 0.329 99 F C 0.732 176.270 175.800 -0.437 0.000 1.064 99 F CA -1.078 56.655 58.000 -0.444 0.000 0.986 99 F CB 1.509 40.074 39.000 -0.726 0.000 1.218 99 F HN 0.077 nan 8.300 nan 0.000 0.484 100 R N 1.850 122.203 120.500 -0.246 0.000 2.439 100 R HA 0.603 4.942 4.340 -0.000 0.000 0.310 100 R C -2.141 174.060 176.300 -0.164 0.000 0.955 100 R CA -0.351 55.661 56.100 -0.146 0.000 0.853 100 R CB 0.738 31.002 30.300 -0.061 0.000 1.171 100 R HN 0.517 nan 8.270 nan 0.000 0.449 101 F N 0.847 120.967 119.950 0.283 0.000 2.561 101 F HA 0.459 4.986 4.527 -0.000 0.000 0.321 101 F C 0.078 176.068 175.800 0.317 0.000 1.065 101 F CA -0.638 57.538 58.000 0.294 0.000 0.934 101 F CB 2.718 41.828 39.000 0.184 0.000 1.215 101 F HN 0.293 nan 8.300 nan 0.000 0.471 102 T N 1.756 116.609 114.554 0.498 0.000 2.792 102 T HA 0.398 4.748 4.350 -0.000 0.000 0.280 102 T C -1.286 173.426 174.700 0.019 0.000 0.990 102 T CA -0.749 61.481 62.100 0.215 0.000 0.960 102 T CB 0.998 69.966 68.868 0.167 0.000 0.939 102 T HN 0.285 nan 8.240 nan 0.000 0.439 103 D N 1.869 122.202 120.400 -0.111 0.000 2.248 103 D HA 0.508 5.148 4.640 -0.000 0.000 0.246 103 D C -0.848 175.155 176.300 -0.496 0.000 1.027 103 D CA -0.302 53.549 54.000 -0.247 0.000 0.853 103 D CB 1.462 42.177 40.800 -0.142 0.000 1.243 103 D HN 0.296 nan 8.370 nan 0.000 0.462 104 F N 1.206 121.014 119.950 -0.237 0.000 2.493 104 F HA 0.448 4.975 4.527 -0.000 0.000 0.329 104 F C -0.315 175.252 175.800 -0.389 0.000 1.126 104 F CA -0.810 57.101 58.000 -0.148 0.000 0.937 104 F CB 1.092 40.059 39.000 -0.055 0.000 1.146 104 F HN 0.102 nan 8.300 nan 0.000 0.442 105 F N 2.059 122.099 119.950 0.150 0.000 2.495 105 F HA 0.446 4.973 4.527 -0.000 0.000 0.327 105 F C 0.041 175.871 175.800 0.050 0.000 1.103 105 F CA -0.954 57.071 58.000 0.041 0.000 0.949 105 F CB 1.325 40.279 39.000 -0.077 0.000 1.142 105 F HN 0.291 nan 8.300 nan 0.000 0.457 106 N N 3.536 122.358 118.700 0.204 0.000 2.419 106 N HA 0.620 5.360 4.740 -0.000 0.000 0.277 106 N C -1.219 174.387 175.510 0.160 0.000 1.006 106 N CA -0.373 52.768 53.050 0.153 0.000 0.923 106 N CB 1.516 40.069 38.487 0.110 0.000 1.140 106 N HN 0.394 nan 8.380 nan 0.000 0.488 107 L N 1.756 123.072 121.223 0.156 0.000 2.354 107 L HA 0.642 4.981 4.340 -0.000 0.000 0.264 107 L C -0.444 176.622 176.870 0.327 0.000 1.008 107 L CA -0.554 54.410 54.840 0.208 0.000 0.819 107 L CB 1.816 43.973 42.059 0.163 0.000 1.339 107 L HN 0.228 nan 8.230 nan 0.000 0.420 108 L N 1.371 122.775 121.223 0.301 0.000 2.388 108 L HA 0.531 4.871 4.340 -0.000 0.000 0.264 108 L C -0.407 176.394 176.870 -0.116 0.000 0.998 108 L CA -0.723 54.201 54.840 0.140 0.000 0.817 108 L CB 2.290 44.373 42.059 0.040 0.000 1.338 108 L HN 0.515 nan 8.230 nan 0.000 0.414 109 K N 2.359 122.370 120.400 -0.648 0.000 2.231 109 K HA 0.431 4.751 4.320 -0.000 0.000 0.275 109 K C -1.313 175.000 176.600 -0.479 0.000 1.105 109 K CA -0.364 55.305 56.287 -1.031 0.000 0.931 109 K CB 0.718 32.198 32.500 -1.701 0.000 1.296 109 K HN 0.333 nan 8.250 nan 0.000 0.446 110 V N 4.842 124.575 119.914 -0.301 0.000 2.350 110 V HA 0.092 4.212 4.120 -0.000 0.000 0.276 110 V C 0.050 176.054 176.094 -0.150 0.000 1.028 110 V CA -0.489 61.709 62.300 -0.169 0.000 0.860 110 V CB 0.915 32.684 31.823 -0.090 0.000 0.990 110 V HN 0.945 nan 8.190 nan 0.000 0.453 111 E N 3.990 124.113 120.200 -0.129 0.000 2.269 111 E HA -0.292 4.058 4.350 -0.000 0.000 0.223 111 E C 1.256 177.787 176.600 -0.114 0.000 1.244 111 E CA 0.582 56.922 56.400 -0.100 0.000 0.713 111 E CB -1.255 28.406 29.700 -0.064 0.000 1.178 111 E HN 1.408 nan 8.360 nan 0.000 0.370 112 G N -0.280 108.418 108.800 -0.169 0.000 2.199 112 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.254 112 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.254 112 G C 0.139 174.924 174.900 -0.192 0.000 0.982 112 G CA 0.690 45.690 45.100 -0.167 0.000 0.632 112 G HN 0.260 nan 8.290 nan 0.000 0.529 113 K N -0.570 119.706 120.400 -0.207 0.000 2.426 113 K HA 0.457 4.777 4.320 -0.000 0.000 0.254 113 K C -0.635 175.859 176.600 -0.177 0.000 0.936 113 K CA -0.948 55.257 56.287 -0.137 0.000 0.801 113 K CB 1.364 33.835 32.500 -0.049 0.000 1.139 113 K HN 0.166 nan 8.250 nan 0.000 0.424 114 W N 1.509 122.775 121.300 -0.055 0.000 2.216 114 W HA 0.176 4.836 4.660 -0.000 0.000 0.326 114 W C 0.746 177.217 176.519 -0.080 0.000 1.319 114 W CA 0.446 57.748 57.345 -0.072 0.000 1.213 114 W CB 1.117 30.517 29.460 -0.100 0.000 1.171 114 W HN 0.313 nan 8.180 nan 0.000 0.557 115 T N 2.229 116.892 114.554 0.181 0.000 2.952 115 T HA 0.412 4.762 4.350 -0.000 0.000 0.305 115 T C -1.181 173.556 174.700 0.063 0.000 1.064 115 T CA -0.721 61.421 62.100 0.069 0.000 1.008 115 T CB 0.742 69.639 68.868 0.049 0.000 1.078 115 T HN 0.089 nan 8.240 nan 0.000 0.459 116 V N 5.858 125.748 119.914 -0.040 0.000 2.508 116 V HA 0.201 4.321 4.120 -0.000 0.000 0.281 116 V C 1.589 177.767 176.094 0.139 0.000 1.041 116 V CA 0.190 62.494 62.300 0.007 0.000 1.016 116 V CB 1.063 32.763 31.823 -0.205 0.000 0.984 116 V HN 0.835 nan 8.190 nan 0.000 0.478 117 V N 1.450 121.455 119.914 0.153 0.000 3.621 117 V HA 0.395 4.515 4.120 -0.000 0.000 0.263 117 V C 0.647 176.832 176.094 0.151 0.000 1.272 117 V CA 0.713 63.101 62.300 0.147 0.000 1.080 117 V CB 0.729 32.616 31.823 0.106 0.000 0.816 117 V HN 0.727 nan 8.190 nan 0.000 0.451 118 S N 0.397 116.194 115.700 0.162 0.000 2.566 118 S HA 0.549 5.019 4.470 -0.000 0.000 0.273 118 S C -1.142 173.512 174.600 0.090 0.000 1.157 118 S CA -0.676 57.600 58.200 0.126 0.000 0.938 118 S CB 1.901 65.164 63.200 0.105 0.000 1.087 118 S HN 0.576 nan 8.310 nan 0.000 0.474 119 K N 4.815 125.223 120.400 0.013 0.000 2.324 119 K HA 0.731 5.051 4.320 -0.000 0.000 0.253 119 K C -0.788 175.748 176.600 -0.107 0.000 0.932 119 K CA -0.870 55.277 56.287 -0.234 0.000 0.799 119 K CB 1.118 33.439 32.500 -0.298 0.000 1.154 119 K HN 0.781 nan 8.250 nan 0.000 0.425 120 I N 0.481 120.979 120.570 -0.120 0.000 3.002 120 I HA 0.687 4.857 4.170 -0.000 0.000 0.310 120 I C -1.513 174.610 176.117 0.010 0.000 1.087 120 I CA -1.109 60.183 61.300 -0.013 0.000 1.017 120 I CB 1.909 39.927 38.000 0.031 0.000 1.226 120 I HN 0.721 nan 8.210 nan 0.000 0.443 121 Y N 0.331 120.614 120.300 -0.028 0.000 2.609 121 Y HA 0.695 5.245 4.550 -0.000 0.000 0.336 121 Y C -1.520 174.449 175.900 0.116 0.000 1.129 121 Y CA -1.212 56.877 58.100 -0.019 0.000 1.040 121 Y CB 0.842 39.209 38.460 -0.154 0.000 1.310 121 Y HN 0.831 nan 8.280 nan 0.000 0.460 122 H N 0.417 119.567 119.070 0.135 0.000 2.489 122 H HA 0.630 5.186 4.556 -0.000 0.000 0.343 122 H C -1.275 174.197 175.328 0.240 0.000 1.086 122 H CA -0.521 55.568 56.048 0.068 0.000 1.198 122 H CB 1.921 31.637 29.762 -0.075 0.000 1.490 122 H HN 0.853 nan 8.280 nan 0.000 0.504 123 T N 5.787 120.155 114.554 -0.309 0.000 2.743 123 T HA 0.170 4.519 4.350 -0.000 0.000 0.293 123 T C -0.150 174.204 174.700 -0.577 0.000 0.945 123 T CA -0.612 61.365 62.100 -0.205 0.000 1.030 123 T CB -0.065 68.812 68.868 0.016 0.000 0.912 123 T HN 0.527 nan 8.240 nan 0.000 0.483 124 H N 3.875 122.815 119.070 -0.216 0.000 2.615 124 H HA 0.230 4.785 4.556 -0.000 0.000 0.363 124 H C -1.754 173.552 175.328 -0.037 0.000 1.148 124 H CA -1.478 54.536 56.048 -0.056 0.000 1.401 124 H CB 0.656 30.439 29.762 0.034 0.000 1.461 124 H HN 0.440 nan 8.280 nan 0.000 0.588 125 P HA 0.028 nan 4.420 nan 0.000 0.272 125 P C -0.212 177.122 177.300 0.056 0.000 1.240 125 P CA -0.342 62.807 63.100 0.083 0.000 0.791 125 P CB 0.799 32.553 31.700 0.091 0.000 0.978 126 S N 0.000 115.715 115.700 0.025 0.000 2.498 126 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 126 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 126 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517