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 1s1h_1_H DATA FIRST_RESID 3 DATA SEQUENCE SSVLADALNA INNAEKTGKR QVLIRPSSKV IIKFLQVMQK HGYIGEFEYI DATA SEQUENCE DDHRSGKIVV QLNGRLNKCG VISPRFNVKI GDIEKWTANL LPARQFGYVI DATA SEQUENCE LTTSAGIMDH EEARRKHVSG KILGFVY 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.561 174.600 -0.066 0.000 1.055 3 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 3 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 4 S N 1.033 116.681 115.700 -0.086 0.000 2.482 4 S HA 0.570 5.040 4.470 -0.000 0.000 0.303 4 S C 0.913 175.448 174.600 -0.108 0.000 1.091 4 S CA -0.528 57.612 58.200 -0.100 0.000 1.057 4 S CB 1.417 64.541 63.200 -0.126 0.000 1.031 4 S HN 0.353 nan 8.310 nan 0.000 0.485 5 V N 5.352 125.205 119.914 -0.101 0.000 2.343 5 V HA -0.103 4.017 4.120 -0.000 0.000 0.247 5 V C 2.291 178.300 176.094 -0.142 0.000 1.051 5 V CA 1.821 64.059 62.300 -0.103 0.000 1.036 5 V CB -0.765 31.006 31.823 -0.087 0.000 0.654 5 V HN 0.828 nan 8.190 nan 0.000 0.451 6 L N 0.904 122.023 121.223 -0.174 0.000 2.056 6 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 6 L C 2.442 179.149 176.870 -0.272 0.000 1.078 6 L CA 2.285 56.974 54.840 -0.252 0.000 0.749 6 L CB -0.888 41.003 42.059 -0.280 0.000 0.901 6 L HN 0.212 nan 8.230 nan 0.000 0.433 7 A N -0.898 121.787 122.820 -0.226 0.000 1.933 7 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 7 A C 2.117 179.588 177.584 -0.187 0.000 1.175 7 A CA 1.777 53.678 52.037 -0.227 0.000 0.628 7 A CB -0.920 17.959 19.000 -0.202 0.000 0.814 7 A HN 0.563 nan 8.150 nan 0.000 0.444 8 D N 0.064 120.374 120.400 -0.151 0.000 2.117 8 D HA -0.070 4.570 4.640 -0.000 0.000 0.197 8 D C 2.076 178.303 176.300 -0.121 0.000 0.987 8 D CA 1.607 55.537 54.000 -0.117 0.000 0.829 8 D CB -0.261 40.483 40.800 -0.093 0.000 0.961 8 D HN 0.326 nan 8.370 nan 0.000 0.460 9 A N 0.390 123.120 122.820 -0.150 0.000 1.902 9 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 9 A C 2.586 180.083 177.584 -0.145 0.000 1.181 9 A CA 1.098 53.049 52.037 -0.143 0.000 0.623 9 A CB -0.783 18.110 19.000 -0.178 0.000 0.818 9 A HN 0.357 nan 8.150 nan 0.000 0.443 10 L N -0.432 120.668 121.223 -0.206 0.000 2.083 10 L HA -0.201 4.138 4.340 -0.000 0.000 0.209 10 L C 2.567 179.368 176.870 -0.115 0.000 1.083 10 L CA 1.648 56.379 54.840 -0.182 0.000 0.752 10 L CB -0.707 41.206 42.059 -0.243 0.000 0.899 10 L HN 0.595 nan 8.230 nan 0.000 0.433 11 N N 0.155 118.787 118.700 -0.115 0.000 2.142 11 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 11 N C 1.930 177.407 175.510 -0.054 0.000 1.023 11 N CA 1.173 54.176 53.050 -0.078 0.000 0.852 11 N CB 0.113 38.551 38.487 -0.081 0.000 0.998 11 N HN 0.301 nan 8.380 nan 0.000 0.424 12 A N 1.407 124.193 122.820 -0.057 0.000 1.902 12 A HA -0.104 4.215 4.320 -0.000 0.000 0.217 12 A C 2.133 179.702 177.584 -0.025 0.000 1.181 12 A CA 0.995 53.009 52.037 -0.038 0.000 0.623 12 A CB -0.606 18.371 19.000 -0.039 0.000 0.818 12 A HN 0.335 nan 8.150 nan 0.000 0.443 13 I N -0.195 120.360 120.570 -0.025 0.000 2.252 13 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 13 I C 2.504 178.618 176.117 -0.005 0.000 1.102 13 I CA 1.509 62.807 61.300 -0.004 0.000 1.385 13 I CB -0.524 37.484 38.000 0.014 0.000 1.064 13 I HN 0.551 nan 8.210 nan 0.000 0.414 14 N N 1.263 119.951 118.700 -0.019 0.000 2.084 14 N HA -0.212 4.528 4.740 -0.000 0.000 0.190 14 N C 1.640 177.145 175.510 -0.009 0.000 1.030 14 N CA 1.452 54.492 53.050 -0.016 0.000 0.849 14 N CB 0.023 38.498 38.487 -0.019 0.000 1.012 14 N HN 0.310 nan 8.380 nan 0.000 0.423 15 N N 1.079 119.772 118.700 -0.011 0.000 2.106 15 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 15 N C 1.710 177.218 175.510 -0.002 0.000 1.029 15 N CA 1.253 54.299 53.050 -0.007 0.000 0.848 15 N CB -0.702 37.778 38.487 -0.011 0.000 1.007 15 N HN 0.325 nan 8.380 nan 0.000 0.423 16 A N 1.738 124.557 122.820 -0.001 0.000 1.902 16 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 16 A C 2.115 179.704 177.584 0.009 0.000 1.181 16 A CA 1.774 53.813 52.037 0.004 0.000 0.623 16 A CB -0.611 18.393 19.000 0.006 0.000 0.818 16 A HN 0.621 nan 8.150 nan 0.000 0.443 17 E N -0.655 119.552 120.200 0.011 0.000 2.110 17 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 17 E C 1.952 178.559 176.600 0.012 0.000 0.988 17 E CA 1.257 57.667 56.400 0.016 0.000 0.804 17 E CB -0.251 29.461 29.700 0.020 0.000 0.745 17 E HN 0.322 nan 8.360 nan 0.000 0.458 18 K N 1.145 121.550 120.400 0.007 0.000 2.063 18 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 18 K C 2.369 178.973 176.600 0.007 0.000 1.048 18 K CA 2.147 58.437 56.287 0.006 0.000 0.928 18 K CB -0.714 31.788 32.500 0.003 0.000 0.713 18 K HN 0.447 nan 8.250 nan 0.000 0.442 19 T N -3.093 111.464 114.554 0.006 0.000 2.951 19 T HA 0.036 4.386 4.350 -0.000 0.000 0.268 19 T C 1.299 176.004 174.700 0.009 0.000 1.073 19 T CA 1.224 63.328 62.100 0.007 0.000 1.134 19 T CB -0.312 68.559 68.868 0.005 0.000 0.884 19 T HN 0.355 nan 8.240 nan 0.000 0.479 20 G N 1.474 110.281 108.800 0.011 0.000 2.165 20 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.226 20 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.226 20 G C -0.230 174.678 174.900 0.014 0.000 1.035 20 G CA -0.197 44.911 45.100 0.014 0.000 0.744 20 G HN 0.691 nan 8.290 nan 0.000 0.501 21 K N -0.243 120.165 120.400 0.013 0.000 2.350 21 K HA 0.372 4.692 4.320 -0.000 0.000 0.279 21 K C 1.649 178.259 176.600 0.017 0.000 1.027 21 K CA -0.346 55.949 56.287 0.013 0.000 0.969 21 K CB 0.821 33.327 32.500 0.010 0.000 0.954 21 K HN 0.296 nan 8.250 nan 0.000 0.474 22 R N 1.221 121.731 120.500 0.016 0.000 2.075 22 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 22 R C 1.027 177.340 176.300 0.022 0.000 1.126 22 R CA 1.225 57.336 56.100 0.018 0.000 0.963 22 R CB 0.077 30.386 30.300 0.015 0.000 0.858 22 R HN 0.593 nan 8.270 nan 0.000 0.435 23 Q N 0.414 120.225 119.800 0.019 0.000 2.297 23 Q HA 0.512 4.851 4.340 -0.000 0.000 0.269 23 Q C -1.550 174.461 176.000 0.019 0.000 1.051 23 Q CA -0.730 55.085 55.803 0.021 0.000 0.869 23 Q CB 2.165 30.913 28.738 0.016 0.000 1.346 23 Q HN -0.085 nan 8.270 nan 0.000 0.457 24 V N 2.562 122.489 119.914 0.022 0.000 2.882 24 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 24 V C -0.789 175.312 176.094 0.011 0.000 1.273 24 V CA -0.726 61.582 62.300 0.013 0.000 0.949 24 V CB 1.897 33.728 31.823 0.014 0.000 1.071 24 V HN 0.785 nan 8.190 nan 0.000 0.432 25 L N 4.951 126.174 121.223 -0.001 0.000 2.485 25 L HA 0.305 4.645 4.340 -0.000 0.000 0.279 25 L C 1.595 178.459 176.870 -0.010 0.000 1.124 25 L CA 0.202 55.039 54.840 -0.005 0.000 0.888 25 L CB 0.460 42.508 42.059 -0.018 0.000 1.217 25 L HN 0.755 nan 8.230 nan 0.000 0.464 26 I N 2.351 122.917 120.570 -0.008 0.000 2.179 26 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 26 I C 1.158 177.252 176.117 -0.037 0.000 1.088 26 I CA 1.415 62.703 61.300 -0.020 0.000 1.357 26 I CB 0.106 38.092 38.000 -0.024 0.000 1.051 26 I HN 0.787 nan 8.210 nan 0.000 0.409 27 R N -1.303 119.173 120.500 -0.039 0.000 3.086 27 R HA 0.309 4.649 4.340 -0.000 0.000 0.286 27 R C -2.906 173.373 176.300 -0.035 0.000 0.958 27 R CA -0.946 55.129 56.100 -0.042 0.000 0.822 27 R CB 0.150 30.414 30.300 -0.059 0.000 1.382 27 R HN -0.302 nan 8.270 nan 0.000 0.519 28 P HA 0.130 nan 4.420 nan 0.000 0.269 28 P C -0.827 176.460 177.300 -0.022 0.000 1.209 28 P CA -0.091 63.000 63.100 -0.014 0.000 0.776 28 P CB 0.737 32.432 31.700 -0.007 0.000 0.876 29 S N 1.333 117.033 115.700 -0.001 0.000 2.592 29 S HA 0.606 5.076 4.470 -0.000 0.000 0.271 29 S C -0.047 174.554 174.600 0.001 0.000 1.326 29 S CA -0.341 57.853 58.200 -0.009 0.000 1.024 29 S CB 0.158 63.387 63.200 0.048 0.000 0.921 29 S HN 0.511 nan 8.310 nan 0.000 0.527 30 S N 0.624 116.313 115.700 -0.018 0.000 2.579 30 S HA 0.498 4.968 4.470 -0.000 0.000 0.272 30 S C 0.220 174.817 174.600 -0.004 0.000 1.141 30 S CA -0.903 57.294 58.200 -0.006 0.000 0.843 30 S CB 1.650 64.836 63.200 -0.024 0.000 1.122 30 S HN 0.690 nan 8.310 nan 0.000 0.468 31 K N 1.240 121.650 120.400 0.017 0.000 2.063 31 K HA -0.094 4.226 4.320 -0.000 0.000 0.208 31 K C 1.981 178.583 176.600 0.003 0.000 1.048 31 K CA 2.486 58.789 56.287 0.026 0.000 0.928 31 K CB -1.163 31.357 32.500 0.033 0.000 0.713 31 K HN 0.816 nan 8.250 nan 0.000 0.442 32 V N -0.763 119.147 119.914 -0.006 0.000 2.343 32 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 32 V C 2.229 178.315 176.094 -0.013 0.000 1.051 32 V CA 1.756 64.053 62.300 -0.006 0.000 1.036 32 V CB -0.777 31.036 31.823 -0.018 0.000 0.654 32 V HN 0.324 nan 8.190 nan 0.000 0.451 33 I N 0.457 120.997 120.570 -0.050 0.000 2.226 33 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 33 I C 2.377 178.423 176.117 -0.117 0.000 1.100 33 I CA 2.183 63.437 61.300 -0.075 0.000 1.374 33 I CB -0.448 37.485 38.000 -0.111 0.000 1.057 33 I HN 0.420 nan 8.210 nan 0.000 0.413 34 I N 0.587 121.044 120.570 -0.188 0.000 2.286 34 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 34 I C 2.407 178.378 176.117 -0.242 0.000 1.115 34 I CA 1.439 62.514 61.300 -0.376 0.000 1.392 34 I CB -0.219 37.616 38.000 -0.275 0.000 1.065 34 I HN 0.116 nan 8.210 nan 0.000 0.418 35 K N 0.865 121.223 120.400 -0.070 0.000 2.063 35 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 35 K C 1.943 178.539 176.600 -0.008 0.000 1.048 35 K CA 1.976 58.255 56.287 -0.013 0.000 0.928 35 K CB -0.729 31.784 32.500 0.022 0.000 0.713 35 K HN 0.387 nan 8.250 nan 0.000 0.442 36 F N 0.659 120.543 119.950 -0.109 0.000 2.102 36 F HA -0.076 4.451 4.527 0.000 0.000 0.298 36 F C 1.542 177.296 175.800 -0.076 0.000 1.105 36 F CA 1.416 59.370 58.000 -0.077 0.000 1.239 36 F CB -0.148 38.799 39.000 -0.089 0.000 0.991 36 F HN -0.030 nan 8.300 nan 0.000 0.474 37 L N 0.010 121.179 121.223 -0.089 0.000 2.131 37 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 37 L C 2.551 179.385 176.870 -0.060 0.000 1.092 37 L CA 1.610 56.344 54.840 -0.176 0.000 0.759 37 L CB -0.845 40.836 42.059 -0.631 0.000 0.903 37 L HN 0.314 nan 8.230 nan 0.000 0.435 38 Q N -0.260 119.524 119.800 -0.027 0.000 2.084 38 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 38 Q C 2.329 178.318 176.000 -0.017 0.000 0.978 38 Q CA 1.736 57.618 55.803 0.132 0.000 0.844 38 Q CB -0.032 28.770 28.738 0.106 0.000 0.898 38 Q HN 0.353 nan 8.270 nan 0.000 0.426 39 V N 0.282 120.100 119.914 -0.160 0.000 2.427 39 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 39 V C 2.203 178.234 176.094 -0.104 0.000 1.051 39 V CA 1.883 64.069 62.300 -0.191 0.000 1.048 39 V CB -0.224 31.419 31.823 -0.299 0.000 0.666 39 V HN 0.537 nan 8.190 nan 0.000 0.456 40 M N 0.218 119.724 119.600 -0.157 0.000 2.108 40 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 40 M C 2.053 178.453 176.300 0.166 0.000 1.066 40 M CA 2.672 58.011 55.300 0.064 0.000 1.107 40 M CB -0.583 32.035 32.600 0.030 0.000 1.356 40 M HN 0.542 nan 8.290 nan 0.000 0.406 41 Q N 0.198 120.060 119.800 0.103 0.000 2.020 41 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 41 Q C 2.096 178.101 176.000 0.009 0.000 0.982 41 Q CA 2.415 58.266 55.803 0.080 0.000 0.838 41 Q CB -0.413 28.372 28.738 0.077 0.000 0.899 41 Q HN 0.596 nan 8.270 nan 0.000 0.423 42 K N -1.295 119.070 120.400 -0.059 0.000 2.057 42 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 42 K C 1.872 178.340 176.600 -0.221 0.000 1.049 42 K CA 1.589 57.776 56.287 -0.167 0.000 0.931 42 K CB -0.195 32.146 32.500 -0.266 0.000 0.714 42 K HN 0.442 nan 8.250 nan 0.000 0.440 43 H N -1.607 117.405 119.070 -0.096 0.000 2.491 43 H HA 0.022 4.578 4.556 -0.000 0.000 0.290 43 H C 1.137 176.396 175.328 -0.115 0.000 1.050 43 H CA 1.286 57.292 56.048 -0.069 0.000 1.309 43 H CB 0.399 30.198 29.762 0.061 0.000 1.392 43 H HN 0.574 nan 8.280 nan 0.000 0.554 44 G N -1.261 107.543 108.800 0.007 0.000 2.159 44 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.227 44 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.227 44 G C 0.556 175.392 174.900 -0.108 0.000 0.986 44 G CA 0.282 45.337 45.100 -0.075 0.000 0.651 44 G HN 0.421 nan 8.290 nan 0.000 0.523 45 Y N 0.547 120.927 120.300 0.133 0.000 2.242 45 Y HA 0.254 4.804 4.550 -0.000 0.000 0.291 45 Y C 2.002 177.951 175.900 0.082 0.000 1.137 45 Y CA 1.648 59.817 58.100 0.114 0.000 1.181 45 Y CB 0.068 38.610 38.460 0.137 0.000 0.989 45 Y HN 0.638 nan 8.280 nan 0.000 0.527 46 I N -3.981 116.716 120.570 0.213 0.000 2.740 46 I HA 0.614 4.784 4.170 -0.000 0.000 0.303 46 I C 1.283 177.456 176.117 0.092 0.000 1.044 46 I CA -0.722 60.668 61.300 0.150 0.000 1.064 46 I CB 1.922 40.023 38.000 0.168 0.000 1.249 46 I HN -0.045 nan 8.210 nan 0.000 0.433 47 G N 2.496 111.335 108.800 0.064 0.000 2.422 47 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.218 47 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.218 47 G C 0.393 175.301 174.900 0.012 0.000 1.146 47 G CA 1.200 46.317 45.100 0.028 0.000 0.769 47 G HN 0.924 nan 8.290 nan 0.000 0.547 48 E N -2.547 117.675 120.200 0.036 0.000 2.215 48 E HA 0.311 4.661 4.350 -0.000 0.000 0.263 48 E C -1.743 174.891 176.600 0.058 0.000 1.425 48 E CA -0.797 55.593 56.400 -0.015 0.000 0.942 48 E CB -0.221 29.396 29.700 -0.139 0.000 1.504 48 E HN 0.185 nan 8.360 nan 0.000 0.424 49 F N 0.179 120.112 119.950 -0.028 0.000 2.650 49 F HA 0.815 5.342 4.527 -0.000 0.000 0.320 49 F C -1.080 174.679 175.800 -0.069 0.000 1.091 49 F CA -0.626 57.345 58.000 -0.048 0.000 0.962 49 F CB 1.421 40.379 39.000 -0.069 0.000 1.363 49 F HN 0.456 nan 8.300 nan 0.000 0.482 50 E N 0.182 120.459 120.200 0.127 0.000 2.390 50 E HA 0.394 4.744 4.350 -0.000 0.000 0.277 50 E C -2.216 174.446 176.600 0.102 0.000 0.939 50 E CA -1.043 55.372 56.400 0.025 0.000 0.769 50 E CB 1.892 31.605 29.700 0.022 0.000 1.251 50 E HN 0.651 nan 8.360 nan 0.000 0.450 51 Y N 1.363 121.751 120.300 0.147 0.000 2.359 51 Y HA 0.345 4.895 4.550 -0.000 0.000 0.330 51 Y C 0.564 176.504 175.900 0.067 0.000 1.143 51 Y CA -0.038 58.132 58.100 0.116 0.000 1.318 51 Y CB 0.676 39.187 38.460 0.086 0.000 1.234 51 Y HN 0.464 nan 8.280 nan 0.000 0.522 52 I N -1.024 119.665 120.570 0.198 0.000 2.994 52 I HA 0.584 4.754 4.170 -0.000 0.000 0.306 52 I C -1.529 174.644 176.117 0.093 0.000 1.195 52 I CA -1.230 60.139 61.300 0.116 0.000 1.001 52 I CB 2.681 40.721 38.000 0.067 0.000 1.244 52 I HN 0.258 nan 8.210 nan 0.000 0.437 53 D N 3.541 123.978 120.400 0.061 0.000 2.392 53 D HA 0.387 5.027 4.640 -0.000 0.000 0.228 53 D C -1.299 175.012 176.300 0.018 0.000 1.074 53 D CA 0.087 54.115 54.000 0.048 0.000 0.838 53 D CB 1.690 42.518 40.800 0.046 0.000 1.067 53 D HN 0.454 nan 8.370 nan 0.000 0.511 54 D N 0.748 121.146 120.400 -0.003 0.000 2.425 54 D HA 0.176 4.816 4.640 -0.000 0.000 0.240 54 D C 0.137 176.425 176.300 -0.020 0.000 1.080 54 D CA -0.376 53.571 54.000 -0.088 0.000 0.836 54 D CB 0.697 41.396 40.800 -0.170 0.000 1.125 54 D HN 0.500 nan 8.370 nan 0.000 0.525 55 H N 1.938 121.019 119.070 0.018 0.000 2.770 55 H HA -0.209 4.347 4.556 -0.000 0.000 0.309 55 H C 0.293 175.630 175.328 0.015 0.000 1.206 55 H CA 0.421 56.478 56.048 0.014 0.000 1.147 55 H CB -0.833 28.936 29.762 0.011 0.000 1.422 55 H HN 0.500 nan 8.280 nan 0.000 0.420 56 R N -1.675 118.902 120.500 0.127 0.000 3.989 56 R HA -0.163 4.177 4.340 -0.000 0.000 0.377 56 R C -0.264 176.076 176.300 0.068 0.000 1.158 56 R CA 0.964 57.111 56.100 0.078 0.000 1.035 56 R CB -1.446 28.891 30.300 0.061 0.000 1.557 56 R HN 0.288 nan 8.270 nan 0.000 0.551 57 S N -0.308 115.436 115.700 0.072 0.000 2.501 57 S HA 0.644 5.114 4.470 -0.000 0.000 0.301 57 S C 0.387 175.018 174.600 0.051 0.000 1.096 57 S CA -0.027 58.207 58.200 0.056 0.000 1.063 57 S CB 1.679 64.912 63.200 0.054 0.000 1.042 57 S HN 0.372 nan 8.310 nan 0.000 0.494 58 G N 3.206 112.042 108.800 0.059 0.000 2.406 58 G HA2 0.474 4.434 3.960 -0.000 0.000 0.251 58 G HA3 0.474 4.434 3.960 -0.000 0.000 0.251 58 G C -0.757 174.184 174.900 0.067 0.000 1.271 58 G CA -0.223 44.928 45.100 0.085 0.000 0.859 58 G HN 0.704 nan 8.290 nan 0.000 0.540 59 K N 0.605 121.049 120.400 0.073 0.000 2.495 59 K HA 0.514 4.834 4.320 -0.000 0.000 0.268 59 K C -1.032 175.589 176.600 0.035 0.000 1.008 59 K CA -0.836 55.471 56.287 0.034 0.000 0.882 59 K CB 2.571 35.077 32.500 0.009 0.000 1.443 59 K HN 0.355 nan 8.250 nan 0.000 0.447 60 I N 1.907 122.473 120.570 -0.007 0.000 2.382 60 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 60 I C -0.546 175.585 176.117 0.023 0.000 1.002 60 I CA -1.074 60.215 61.300 -0.019 0.000 1.135 60 I CB 1.785 39.716 38.000 -0.115 0.000 1.288 60 I HN 0.156 nan 8.210 nan 0.000 0.448 61 V N 7.326 127.279 119.914 0.065 0.000 2.583 61 V HA 0.254 4.374 4.120 -0.000 0.000 0.287 61 V C 0.152 176.308 176.094 0.103 0.000 1.051 61 V CA -0.414 61.924 62.300 0.063 0.000 1.010 61 V CB 1.679 33.534 31.823 0.053 0.000 0.988 61 V HN 0.388 nan 8.190 nan 0.000 0.478 62 V N 4.974 124.936 119.914 0.081 0.000 2.448 62 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 62 V C -0.104 176.040 176.094 0.083 0.000 1.025 62 V CA -0.788 61.578 62.300 0.112 0.000 0.859 62 V CB 1.752 33.630 31.823 0.093 0.000 0.988 62 V HN 0.803 nan 8.190 nan 0.000 0.431 63 Q N 3.522 123.374 119.800 0.085 0.000 2.295 63 Q HA 0.262 4.602 4.340 -0.000 0.000 0.259 63 Q C 0.484 176.523 176.000 0.065 0.000 0.976 63 Q CA -0.347 55.490 55.803 0.057 0.000 0.923 63 Q CB 1.836 30.596 28.738 0.038 0.000 1.185 63 Q HN 0.570 nan 8.270 nan 0.000 0.410 64 L N 2.235 123.490 121.223 0.053 0.000 2.093 64 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 64 L C 0.901 177.807 176.870 0.061 0.000 1.085 64 L CA 0.984 55.858 54.840 0.057 0.000 0.755 64 L CB -0.573 41.512 42.059 0.043 0.000 0.904 64 L HN 0.854 nan 8.230 nan 0.000 0.435 65 N N -0.308 118.420 118.700 0.047 0.000 2.402 65 N HA -0.134 4.606 4.740 -0.000 0.000 0.292 65 N C -0.160 175.378 175.510 0.046 0.000 1.488 65 N CA 0.339 53.416 53.050 0.043 0.000 0.667 65 N CB -0.423 38.093 38.487 0.049 0.000 0.954 65 N HN 0.383 nan 8.380 nan 0.000 0.478 66 G N 2.542 111.362 108.800 0.034 0.000 2.714 66 G HA2 0.776 4.736 3.960 -0.000 0.000 0.292 66 G HA3 0.776 4.736 3.960 -0.000 0.000 0.292 66 G C -0.919 173.997 174.900 0.026 0.000 1.308 66 G CA -0.609 44.511 45.100 0.034 0.000 0.964 66 G HN 0.507 nan 8.290 nan 0.000 0.484 67 R N -0.669 119.847 120.500 0.027 0.000 2.912 67 R HA 0.375 4.715 4.340 -0.000 0.000 0.262 67 R C 0.709 177.021 176.300 0.020 0.000 1.057 67 R CA -0.914 55.199 56.100 0.022 0.000 0.981 67 R CB 1.757 32.072 30.300 0.024 0.000 1.201 67 R HN 0.402 nan 8.270 nan 0.000 0.484 68 L N 1.662 122.895 121.223 0.017 0.000 2.056 68 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 68 L C 1.736 178.616 176.870 0.017 0.000 1.078 68 L CA 2.046 56.895 54.840 0.015 0.000 0.749 68 L CB -0.699 41.367 42.059 0.012 0.000 0.901 68 L HN 0.657 nan 8.230 nan 0.000 0.433 69 N N -0.745 117.966 118.700 0.019 0.000 2.025 69 N HA -0.189 4.551 4.740 -0.000 0.000 0.194 69 N C 0.913 176.436 175.510 0.021 0.000 1.044 69 N CA 2.333 55.395 53.050 0.020 0.000 0.851 69 N CB 0.098 38.599 38.487 0.024 0.000 1.036 69 N HN 0.645 nan 8.380 nan 0.000 0.422 70 K N -2.770 117.646 120.400 0.026 0.000 1.649 70 K HA 0.309 4.629 4.320 -0.000 0.000 0.278 70 K C -0.652 175.964 176.600 0.026 0.000 0.742 70 K CA -0.647 55.655 56.287 0.025 0.000 0.389 70 K CB 0.027 32.543 32.500 0.027 0.000 2.624 70 K HN -0.078 nan 8.250 nan 0.000 0.916 71 C N 2.670 121.987 119.300 0.028 0.000 2.702 71 C HA 0.364 4.824 4.460 -0.000 0.000 0.411 71 C C 1.516 176.525 174.990 0.032 0.000 1.286 71 C CA 0.432 59.465 59.018 0.025 0.000 1.979 71 C CB -0.452 27.301 27.740 0.021 0.000 2.728 71 C HN 0.645 nan 8.230 nan 0.000 0.652 72 G N 1.707 110.524 108.800 0.029 0.000 2.707 72 G HA2 0.175 4.135 3.960 -0.000 0.000 0.231 72 G HA3 0.175 4.135 3.960 -0.000 0.000 0.231 72 G C 0.965 175.901 174.900 0.059 0.000 1.246 72 G CA -0.199 44.925 45.100 0.040 0.000 0.852 72 G HN 0.756 nan 8.290 nan 0.000 0.584 73 V N 1.825 121.786 119.914 0.079 0.000 2.490 73 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 73 V C 1.772 177.982 176.094 0.193 0.000 1.061 73 V CA 1.436 63.801 62.300 0.109 0.000 1.064 73 V CB -0.501 31.377 31.823 0.091 0.000 0.670 73 V HN 0.587 nan 8.190 nan 0.000 0.461 74 I N 0.163 120.837 120.570 0.174 0.000 2.318 74 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 74 I C 1.480 177.588 176.117 -0.016 0.000 1.127 74 I CA -0.020 61.358 61.300 0.130 0.000 1.243 74 I CB 0.713 38.769 38.000 0.094 0.000 1.498 74 I HN 0.092 nan 8.210 nan 0.000 0.535 75 S N 6.722 122.392 115.700 -0.050 0.000 2.355 75 S HA 0.170 4.640 4.470 -0.000 0.000 0.222 75 S C -1.632 172.842 174.600 -0.210 0.000 1.031 75 S CA 0.665 58.806 58.200 -0.099 0.000 0.993 75 S CB -0.354 62.806 63.200 -0.067 0.000 0.859 75 S HN 0.541 nan 8.310 nan 0.000 0.453 76 P HA 0.504 nan 4.420 nan 0.000 0.285 76 P C -1.236 175.875 177.300 -0.315 0.000 1.280 76 P CA -0.551 62.271 63.100 -0.464 0.000 0.862 76 P CB 1.160 32.230 31.700 -1.050 0.000 1.153 77 R N 1.137 121.556 120.500 -0.134 0.000 3.599 77 R HA 0.354 4.694 4.340 -0.000 0.000 0.310 77 R C -2.400 173.941 176.300 0.070 0.000 1.004 77 R CA -0.365 55.690 56.100 -0.074 0.000 1.105 77 R CB -0.022 30.214 30.300 -0.106 0.000 1.350 77 R HN 0.409 nan 8.270 nan 0.000 0.412 78 F N 3.037 122.957 119.950 -0.050 0.000 2.556 78 F HA 0.513 5.040 4.527 -0.000 0.000 0.314 78 F C -0.603 175.176 175.800 -0.034 0.000 1.106 78 F CA -0.751 57.225 58.000 -0.039 0.000 0.911 78 F CB 1.930 40.920 39.000 -0.016 0.000 1.190 78 F HN 0.480 nan 8.300 nan 0.000 0.448 79 N N 2.326 120.549 118.700 -0.794 0.000 2.482 79 N HA 0.425 5.165 4.740 -0.000 0.000 0.260 79 N C 0.027 175.283 175.510 -0.423 0.000 1.236 79 N CA -0.285 52.445 53.050 -0.534 0.000 0.938 79 N CB 1.633 39.802 38.487 -0.531 0.000 1.128 79 N HN 0.412 nan 8.380 nan 0.000 0.448 80 V N 0.474 120.290 119.914 -0.164 0.000 3.671 80 V HA 0.114 4.234 4.120 -0.000 0.000 0.202 80 V C 0.476 176.525 176.094 -0.074 0.000 1.188 80 V CA 0.067 62.348 62.300 -0.032 0.000 1.325 80 V CB -0.385 31.463 31.823 0.042 0.000 1.470 80 V HN 0.605 nan 8.190 nan 0.000 0.520 81 K N 2.556 122.900 120.400 -0.094 0.000 2.451 81 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 81 K C -0.691 175.826 176.600 -0.138 0.000 1.020 81 K CA 0.216 56.430 56.287 -0.122 0.000 1.008 81 K CB 0.258 32.646 32.500 -0.187 0.000 0.917 81 K HN 0.451 nan 8.250 nan 0.000 0.478 82 I N 1.371 121.874 120.570 -0.112 0.000 3.145 82 I HA 0.370 4.540 4.170 -0.000 0.000 0.313 82 I C 0.890 176.956 176.117 -0.086 0.000 1.122 82 I CA -0.883 60.349 61.300 -0.112 0.000 0.987 82 I CB 0.620 38.560 38.000 -0.101 0.000 1.236 82 I HN 0.730 nan 8.210 nan 0.000 0.453 83 G N 1.915 110.669 108.800 -0.078 0.000 2.440 83 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 83 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 83 G C 0.991 175.870 174.900 -0.035 0.000 1.154 83 G CA 1.157 46.223 45.100 -0.057 0.000 0.767 83 G HN 0.924 nan 8.290 nan 0.000 0.552 84 D N -0.051 120.331 120.400 -0.030 0.000 2.097 84 D HA -0.077 4.563 4.640 -0.000 0.000 0.195 84 D C 1.149 177.446 176.300 -0.006 0.000 0.989 84 D CA 0.570 54.562 54.000 -0.014 0.000 0.827 84 D CB 0.166 40.960 40.800 -0.010 0.000 0.966 84 D HN 0.382 nan 8.370 nan 0.000 0.456 85 I N 1.114 121.677 120.570 -0.011 0.000 2.447 85 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 85 I C -1.064 175.042 176.117 -0.018 0.000 1.023 85 I CA -0.717 60.584 61.300 0.002 0.000 1.083 85 I CB 1.859 39.867 38.000 0.013 0.000 1.245 85 I HN -0.258 nan 8.210 nan 0.000 0.434 86 E N 6.674 126.868 120.200 -0.010 0.000 2.373 86 E HA 0.344 4.694 4.350 -0.000 0.000 0.263 86 E C -1.062 175.502 176.600 -0.061 0.000 1.073 86 E CA -0.276 56.076 56.400 -0.079 0.000 0.894 86 E CB 0.642 30.298 29.700 -0.073 0.000 1.008 86 E HN 0.211 nan 8.360 nan 0.000 0.420 87 K N 2.142 122.444 120.400 -0.164 0.000 2.502 87 K HA 0.326 4.646 4.320 -0.000 0.000 0.254 87 K C -1.207 175.320 176.600 -0.122 0.000 0.947 87 K CA -0.392 55.857 56.287 -0.062 0.000 0.834 87 K CB 0.878 33.358 32.500 -0.034 0.000 1.112 87 K HN 0.486 nan 8.250 nan 0.000 0.427 88 W N 0.672 121.987 121.300 0.025 0.000 2.666 88 W HA 0.479 5.139 4.660 -0.000 0.000 0.334 88 W C 0.433 176.972 176.519 0.034 0.000 1.051 88 W CA -0.573 56.790 57.345 0.030 0.000 1.224 88 W CB 2.153 31.628 29.460 0.024 0.000 1.405 88 W HN 0.308 nan 8.180 nan 0.000 0.513 89 T N 1.283 116.018 114.554 0.302 0.000 2.909 89 T HA 0.719 5.069 4.350 -0.000 0.000 0.299 89 T C -0.360 174.447 174.700 0.179 0.000 1.073 89 T CA -0.458 61.758 62.100 0.194 0.000 0.999 89 T CB 0.788 69.739 68.868 0.139 0.000 1.098 89 T HN 0.550 nan 8.240 nan 0.000 0.477 90 A N 2.887 125.783 122.820 0.127 0.000 2.296 90 A HA 0.361 4.681 4.320 -0.000 0.000 0.264 90 A C 1.338 178.984 177.584 0.103 0.000 1.097 90 A CA -0.107 51.991 52.037 0.103 0.000 0.811 90 A CB -0.200 18.843 19.000 0.071 0.000 1.072 90 A HN 1.020 nan 8.150 nan 0.000 0.495 91 N N -0.781 117.978 118.700 0.097 0.000 2.289 91 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 91 N C 1.193 176.753 175.510 0.084 0.000 1.016 91 N CA 1.269 54.377 53.050 0.097 0.000 0.872 91 N CB -0.368 38.183 38.487 0.107 0.000 0.973 91 N HN 0.540 nan 8.380 nan 0.000 0.433 92 L N -0.337 120.931 121.223 0.075 0.000 2.046 92 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 92 L C 0.572 177.477 176.870 0.058 0.000 1.077 92 L CA 1.198 56.076 54.840 0.062 0.000 0.747 92 L CB -0.407 41.683 42.059 0.052 0.000 0.896 92 L HN 0.182 nan 8.230 nan 0.000 0.432 93 L N 0.358 121.620 121.223 0.065 0.000 3.030 93 L HA 0.245 4.585 4.340 -0.000 0.000 0.252 93 L C -1.299 175.614 176.870 0.072 0.000 1.316 93 L CA -0.605 54.270 54.840 0.058 0.000 0.975 93 L CB -0.144 41.946 42.059 0.052 0.000 1.357 93 L HN -0.003 nan 8.230 nan 0.000 0.534 94 P HA -0.104 nan 4.420 nan 0.000 0.216 94 P C 0.404 177.766 177.300 0.103 0.000 1.150 94 P CA 1.451 64.617 63.100 0.109 0.000 0.837 94 P CB 0.435 32.209 31.700 0.123 0.000 0.786 95 A N -1.586 121.270 122.820 0.060 0.000 2.435 95 A HA 0.048 4.368 4.320 -0.000 0.000 0.686 95 A C -0.625 176.952 177.584 -0.012 0.000 0.138 95 A CA -0.417 51.632 52.037 0.020 0.000 0.024 95 A CB -1.284 17.729 19.000 0.023 0.000 3.974 95 A HN 0.261 nan 8.150 nan 0.000 0.548 96 R N 0.503 120.963 120.500 -0.067 0.000 2.725 96 R HA 0.831 5.171 4.340 -0.000 0.000 0.277 96 R C -0.490 175.738 176.300 -0.121 0.000 0.987 96 R CA -0.735 55.299 56.100 -0.109 0.000 0.901 96 R CB 2.225 32.491 30.300 -0.056 0.000 1.207 96 R HN 0.890 nan 8.270 nan 0.000 0.463 97 Q N 0.933 120.681 119.800 -0.088 0.000 2.756 97 Q HA 0.221 4.561 4.340 -0.000 0.000 0.295 97 Q C -1.470 174.532 176.000 0.004 0.000 0.903 97 Q CA -0.881 54.844 55.803 -0.131 0.000 0.768 97 Q CB 1.750 30.227 28.738 -0.435 0.000 1.472 97 Q HN 0.570 nan 8.270 nan 0.000 0.416 98 F N -0.128 119.809 119.950 -0.021 0.000 2.462 98 F HA 0.785 5.312 4.527 -0.000 0.000 0.354 98 F C 0.473 176.379 175.800 0.177 0.000 1.192 98 F CA 0.068 58.114 58.000 0.076 0.000 1.173 98 F CB 0.140 39.176 39.000 0.061 0.000 1.402 98 F HN 0.579 nan 8.300 nan 0.000 0.595 99 G N 2.410 111.357 108.800 0.245 0.000 2.356 99 G HA2 0.317 4.277 3.960 -0.000 0.000 0.288 99 G HA3 0.317 4.277 3.960 -0.000 0.000 0.288 99 G C -2.124 172.873 174.900 0.160 0.000 1.302 99 G CA -0.634 44.641 45.100 0.292 0.000 0.887 99 G HN 0.955 nan 8.290 nan 0.000 0.521 100 Y N -1.939 118.204 120.300 -0.260 0.000 2.634 100 Y HA 0.867 5.417 4.550 -0.000 0.000 0.340 100 Y C -0.811 174.442 175.900 -1.079 0.000 1.058 100 Y CA -1.667 56.240 58.100 -0.322 0.000 1.081 100 Y CB 1.817 40.031 38.460 -0.409 0.000 1.295 100 Y HN 1.070 nan 8.280 nan 0.000 0.487 101 V N 3.479 123.277 119.914 -0.192 0.000 2.604 101 V HA 0.557 4.677 4.120 -0.000 0.000 0.305 101 V C -1.157 175.044 176.094 0.178 0.000 1.043 101 V CA -1.130 61.013 62.300 -0.263 0.000 0.888 101 V CB 1.588 33.484 31.823 0.121 0.000 0.995 101 V HN 0.879 nan 8.190 nan 0.000 0.429 102 I N 7.020 127.698 120.570 0.181 0.000 2.354 102 I HA 0.517 4.687 4.170 -0.000 0.000 0.292 102 I C -0.888 175.324 176.117 0.158 0.000 0.989 102 I CA -0.432 61.000 61.300 0.220 0.000 1.188 102 I CB 0.913 39.124 38.000 0.352 0.000 1.342 102 I HN 0.578 nan 8.210 nan 0.000 0.457 103 L N 5.935 127.226 121.223 0.113 0.000 2.303 103 L HA 0.589 4.929 4.340 -0.000 0.000 0.266 103 L C -0.387 176.520 176.870 0.061 0.000 1.011 103 L CA -0.777 54.110 54.840 0.080 0.000 0.818 103 L CB 2.154 44.267 42.059 0.091 0.000 1.326 103 L HN 0.425 nan 8.230 nan 0.000 0.435 104 T N 0.437 115.006 114.554 0.025 0.000 2.786 104 T HA 0.524 4.874 4.350 -0.000 0.000 0.283 104 T C -0.079 174.655 174.700 0.058 0.000 0.992 104 T CA -0.548 61.569 62.100 0.027 0.000 0.954 104 T CB 1.487 70.348 68.868 -0.011 0.000 0.934 104 T HN 0.771 nan 8.240 nan 0.000 0.440 105 T N -0.862 113.742 114.554 0.082 0.000 2.926 105 T HA 0.483 4.833 4.350 -0.000 0.000 0.289 105 T C 1.495 176.258 174.700 0.106 0.000 1.054 105 T CA -0.636 61.536 62.100 0.120 0.000 1.015 105 T CB 1.639 70.572 68.868 0.108 0.000 1.167 105 T HN 0.269 nan 8.240 nan 0.000 0.526 106 S N -0.131 115.639 115.700 0.116 0.000 2.419 106 S HA -0.063 4.407 4.470 -0.000 0.000 0.233 106 S C 2.238 176.878 174.600 0.067 0.000 1.016 106 S CA 1.311 59.565 58.200 0.090 0.000 0.974 106 S CB -1.175 62.073 63.200 0.079 0.000 0.786 106 S HN 0.902 nan 8.310 nan 0.000 0.492 107 A N 0.197 123.057 122.820 0.066 0.000 1.972 107 A HA 0.469 4.789 4.320 -0.000 0.000 0.219 107 A C 1.365 178.975 177.584 0.044 0.000 1.169 107 A CA 1.339 53.407 52.037 0.052 0.000 0.635 107 A CB -0.907 18.125 19.000 0.053 0.000 0.810 107 A HN 1.194 nan 8.150 nan 0.000 0.446 108 G N -1.626 107.202 108.800 0.048 0.000 2.357 108 G HA2 0.305 4.265 3.960 -0.000 0.000 0.289 108 G HA3 0.305 4.265 3.960 -0.000 0.000 0.289 108 G C -0.546 174.377 174.900 0.038 0.000 1.302 108 G CA -0.466 44.657 45.100 0.038 0.000 0.936 108 G HN 1.125 nan 8.290 nan 0.000 0.513 109 I N -1.835 118.753 120.570 0.030 0.000 2.331 109 I HA 0.824 4.994 4.170 -0.000 0.000 0.292 109 I C 0.003 176.126 176.117 0.009 0.000 0.998 109 I CA -0.772 60.549 61.300 0.034 0.000 1.267 109 I CB 1.176 39.208 38.000 0.054 0.000 1.386 109 I HN 0.484 nan 8.210 nan 0.000 0.476 110 M N 3.981 123.587 119.600 0.011 0.000 2.691 110 M HA 0.455 4.934 4.480 -0.000 0.000 0.293 110 M C -0.741 175.540 176.300 -0.032 0.000 1.259 110 M CA -0.570 54.718 55.300 -0.021 0.000 0.827 110 M CB 1.598 34.193 32.600 -0.009 0.000 1.753 110 M HN 0.639 nan 8.290 nan 0.000 0.465 111 D N -0.306 120.039 120.400 -0.092 0.000 2.411 111 D HA 0.177 4.817 4.640 -0.000 0.000 0.251 111 D C 1.228 177.451 176.300 -0.129 0.000 1.201 111 D CA 0.302 54.200 54.000 -0.171 0.000 0.996 111 D CB 0.666 41.286 40.800 -0.301 0.000 1.101 111 D HN 0.697 nan 8.370 nan 0.000 0.504 112 H N -0.409 118.687 119.070 0.043 0.000 2.353 112 H HA -0.040 4.516 4.556 -0.000 0.000 0.300 112 H C 1.692 177.050 175.328 0.050 0.000 1.090 112 H CA 1.846 57.932 56.048 0.063 0.000 1.327 112 H CB -0.222 29.595 29.762 0.092 0.000 1.383 112 H HN 0.543 nan 8.280 nan 0.000 0.508 113 E N 1.057 121.070 120.200 -0.313 0.000 2.077 113 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 113 E C 1.945 178.512 176.600 -0.054 0.000 0.989 113 E CA 1.310 57.680 56.400 -0.051 0.000 0.800 113 E CB 0.012 29.648 29.700 -0.106 0.000 0.746 113 E HN 0.755 nan 8.360 nan 0.000 0.452 114 E N 0.119 120.260 120.200 -0.098 0.000 2.077 114 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 114 E C 2.061 178.642 176.600 -0.031 0.000 0.989 114 E CA 0.883 57.245 56.400 -0.063 0.000 0.800 114 E CB -0.143 29.516 29.700 -0.069 0.000 0.746 114 E HN 0.349 nan 8.360 nan 0.000 0.452 115 A N 1.525 124.341 122.820 -0.006 0.000 1.902 115 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 115 A C 2.063 179.650 177.584 0.004 0.000 1.181 115 A CA 1.300 53.352 52.037 0.026 0.000 0.623 115 A CB -0.389 18.650 19.000 0.066 0.000 0.818 115 A HN 0.078 nan 8.150 nan 0.000 0.443 116 R N -1.067 119.430 120.500 -0.006 0.000 2.091 116 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 116 R C 2.526 178.696 176.300 -0.218 0.000 1.136 116 R CA 1.372 57.433 56.100 -0.064 0.000 0.959 116 R CB -0.351 29.934 30.300 -0.025 0.000 0.856 116 R HN 0.434 nan 8.270 nan 0.000 0.437 117 R N 1.715 122.123 120.500 -0.153 0.000 2.083 117 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 117 R C 1.826 178.019 176.300 -0.180 0.000 1.137 117 R CA 1.818 57.807 56.100 -0.185 0.000 0.951 117 R CB -0.236 30.020 30.300 -0.073 0.000 0.851 117 R HN -0.060 nan 8.270 nan 0.000 0.434 118 K N -0.015 120.358 120.400 -0.045 0.000 2.362 118 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 118 K C -0.223 176.483 176.600 0.177 0.000 1.046 118 K CA 1.051 57.380 56.287 0.071 0.000 0.952 118 K CB -0.202 32.333 32.500 0.059 0.000 0.753 118 K HN 0.413 nan 8.250 nan 0.000 0.466 119 H N -1.713 117.380 119.070 0.039 0.000 2.826 119 H HA -0.129 4.427 4.556 -0.000 0.000 0.306 119 H C -0.472 174.884 175.328 0.046 0.000 1.235 119 H CA 0.845 56.918 56.048 0.042 0.000 1.150 119 H CB -2.553 27.229 29.762 0.033 0.000 1.409 119 H HN 0.194 nan 8.280 nan 0.000 0.420 120 V N -3.080 116.913 119.914 0.131 0.000 3.126 120 V HA 0.919 5.039 4.120 -0.000 0.000 0.314 120 V C 0.394 176.558 176.094 0.116 0.000 1.138 120 V CA -0.663 61.709 62.300 0.119 0.000 1.034 120 V CB 2.795 34.681 31.823 0.105 0.000 1.075 120 V HN 0.177 nan 8.190 nan 0.000 0.442 121 S N -0.587 115.192 115.700 0.131 0.000 2.751 121 S HA 1.055 5.525 4.470 -0.000 0.000 0.310 121 S C 0.037 174.768 174.600 0.218 0.000 1.128 121 S CA -0.136 58.160 58.200 0.161 0.000 0.931 121 S CB 1.611 64.906 63.200 0.157 0.000 1.177 121 S HN 1.976 nan 8.310 nan 0.000 0.530 122 G N 0.279 109.256 108.800 0.294 0.000 2.321 122 G HA2 0.297 4.257 3.960 -0.000 0.000 0.298 122 G HA3 0.297 4.257 3.960 -0.000 0.000 0.298 122 G C -2.039 172.961 174.900 0.167 0.000 1.385 122 G CA -1.078 44.249 45.100 0.378 0.000 0.856 122 G HN 0.537 nan 8.290 nan 0.000 0.584 123 K N 0.016 120.241 120.400 -0.291 0.000 2.436 123 K HA 0.264 4.584 4.320 -0.000 0.000 0.275 123 K C 0.654 177.137 176.600 -0.194 0.000 0.999 123 K CA 0.223 56.192 56.287 -0.530 0.000 0.980 123 K CB 0.777 32.739 32.500 -0.897 0.000 0.919 123 K HN 0.534 nan 8.250 nan 0.000 0.484 124 I N 1.751 122.246 120.570 -0.125 0.000 2.282 124 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 124 I C 0.302 176.393 176.117 -0.043 0.000 1.090 124 I CA -0.636 60.653 61.300 -0.019 0.000 1.231 124 I CB 0.401 38.430 38.000 0.048 0.000 1.434 124 I HN 0.405 nan 8.210 nan 0.000 0.487 125 L N 5.758 126.959 121.223 -0.036 0.000 2.017 125 L HA 0.263 4.603 4.340 -0.000 0.000 0.208 125 L C 1.340 178.174 176.870 -0.061 0.000 1.073 125 L CA 1.703 56.501 54.840 -0.070 0.000 0.745 125 L CB -1.084 40.952 42.059 -0.038 0.000 0.894 125 L HN 0.928 nan 8.230 nan 0.000 0.432 126 G N -3.465 105.352 108.800 0.029 0.000 2.495 126 G HA2 0.433 4.393 3.960 -0.000 0.000 0.294 126 G HA3 0.433 4.393 3.960 -0.000 0.000 0.294 126 G C -2.057 172.917 174.900 0.124 0.000 1.397 126 G CA -0.487 44.635 45.100 0.036 0.000 0.790 126 G HN -0.208 nan 8.290 nan 0.000 0.486 127 F N -0.265 119.676 119.950 -0.014 0.000 2.565 127 F HA 0.779 5.306 4.527 -0.000 0.000 0.313 127 F C -0.629 175.081 175.800 -0.149 0.000 1.091 127 F CA -0.748 57.223 58.000 -0.049 0.000 0.915 127 F CB 2.415 41.429 39.000 0.022 0.000 1.208 127 F HN 0.510 nan 8.300 nan 0.000 0.453 128 V N 6.331 125.858 119.914 -0.644 0.000 3.049 128 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 128 V C -1.891 173.928 176.094 -0.458 0.000 1.148 128 V CA -0.446 61.492 62.300 -0.602 0.000 0.990 128 V CB 2.205 33.393 31.823 -1.058 0.000 1.039 128 V HN 0.857 nan 8.190 nan 0.000 0.430 129 Y N 0.000 120.103 120.300 -0.328 0.000 2.660 129 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 129 Y CA 0.000 58.098 58.100 -0.003 0.000 1.940 129 Y CB 0.000 38.472 38.460 0.020 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758