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 1ck0_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQLTQSPSS LAVSAGEKVT MNcKSSQNLL NYLAWYRQKP GQSPKLLIYW DATA SEQUENCE ASTRGSGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLYTFGGG DATA SEQUENCE TKLEIKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.328 176.300 0.046 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 I N 2.909 123.512 120.570 0.056 0.000 2.587 2 I HA 0.100 4.269 4.170 -0.000 0.000 0.284 2 I C 0.259 176.409 176.117 0.056 0.000 1.134 2 I CA 0.271 61.608 61.300 0.062 0.000 1.410 2 I CB 0.596 38.644 38.000 0.080 0.000 1.392 2 I HN 0.349 nan 8.210 nan 0.000 0.545 3 Q N 7.318 127.150 119.800 0.054 0.000 2.333 3 Q HA 0.676 5.016 4.340 -0.000 0.000 0.268 3 Q C -1.344 174.689 176.000 0.056 0.000 1.007 3 Q CA -0.603 55.233 55.803 0.055 0.000 0.810 3 Q CB 1.621 30.390 28.738 0.052 0.000 1.264 3 Q HN 0.536 nan 8.270 nan 0.000 0.452 4 L N 2.149 123.404 121.223 0.054 0.000 2.357 4 L HA 0.765 5.105 4.340 -0.000 0.000 0.273 4 L C 0.205 177.114 176.870 0.064 0.000 1.080 4 L CA -0.753 54.118 54.840 0.052 0.000 0.803 4 L CB 1.616 43.682 42.059 0.012 0.000 1.174 4 L HN 0.881 nan 8.230 nan 0.000 0.443 5 T N -0.610 113.987 114.554 0.072 0.000 2.861 5 T HA 0.553 4.903 4.350 -0.000 0.000 0.287 5 T C -0.644 174.111 174.700 0.092 0.000 1.003 5 T CA -0.861 61.286 62.100 0.077 0.000 0.977 5 T CB 1.699 70.609 68.868 0.070 0.000 0.996 5 T HN 0.630 nan 8.240 nan 0.000 0.448 6 Q N 1.552 121.411 119.800 0.099 0.000 2.297 6 Q HA 0.768 5.108 4.340 -0.000 0.000 0.268 6 Q C -0.769 175.300 176.000 0.114 0.000 1.045 6 Q CA -1.156 54.724 55.803 0.129 0.000 0.861 6 Q CB 2.223 31.047 28.738 0.143 0.000 1.344 6 Q HN 0.987 nan 8.270 nan 0.000 0.452 7 S N -0.285 115.493 115.700 0.130 0.000 2.542 7 S HA 0.561 5.031 4.470 -0.000 0.000 0.276 7 S C -2.955 171.698 174.600 0.088 0.000 1.148 7 S CA -1.226 57.031 58.200 0.094 0.000 0.886 7 S CB 1.823 65.069 63.200 0.077 0.000 1.109 7 S HN 0.355 nan 8.310 nan 0.000 0.458 8 P HA 0.347 nan 4.420 nan 0.000 0.275 8 P C 0.373 177.705 177.300 0.054 0.000 1.266 8 P CA -0.478 62.651 63.100 0.049 0.000 0.793 8 P CB 0.618 32.338 31.700 0.033 0.000 1.074 9 S N -1.429 114.297 115.700 0.043 0.000 2.461 9 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 9 S C 1.074 175.696 174.600 0.037 0.000 1.005 9 S CA 0.705 58.929 58.200 0.040 0.000 0.942 9 S CB -0.180 63.038 63.200 0.030 0.000 0.776 9 S HN 0.589 nan 8.310 nan 0.000 0.514 10 S N -0.617 115.104 115.700 0.035 0.000 2.579 10 S HA 0.789 5.259 4.470 -0.000 0.000 0.272 10 S C -1.778 172.844 174.600 0.035 0.000 1.141 10 S CA -0.745 57.478 58.200 0.039 0.000 0.843 10 S CB 1.025 64.244 63.200 0.032 0.000 1.122 10 S HN 0.202 nan 8.310 nan 0.000 0.468 11 L N 1.406 122.653 121.223 0.040 0.000 2.465 11 L HA 0.877 5.217 4.340 -0.000 0.000 0.257 11 L C -1.083 175.815 176.870 0.047 0.000 0.988 11 L CA -0.725 54.133 54.840 0.029 0.000 0.827 11 L CB 2.258 44.319 42.059 0.004 0.000 1.397 11 L HN 0.787 nan 8.230 nan 0.000 0.410 12 A N 2.000 124.847 122.820 0.046 0.000 2.499 12 A HA 0.725 5.045 4.320 -0.000 0.000 0.280 12 A C -1.102 176.509 177.584 0.045 0.000 1.135 12 A CA -0.483 51.596 52.037 0.070 0.000 0.744 12 A CB 1.322 20.386 19.000 0.106 0.000 1.213 12 A HN 0.575 nan 8.150 nan 0.000 0.434 13 V N 0.067 119.996 119.914 0.025 0.000 3.113 13 V HA 0.922 5.042 4.120 -0.000 0.000 0.316 13 V C 0.021 176.109 176.094 -0.010 0.000 1.125 13 V CA -0.638 61.662 62.300 0.000 0.000 1.026 13 V CB 1.766 33.575 31.823 -0.025 0.000 1.080 13 V HN 0.741 nan 8.190 nan 0.000 0.444 14 S N 1.276 116.962 115.700 -0.023 0.000 2.672 14 S HA 0.795 5.265 4.470 -0.000 0.000 0.276 14 S C 0.373 174.946 174.600 -0.045 0.000 1.207 14 S CA -0.043 58.133 58.200 -0.039 0.000 1.002 14 S CB 1.391 64.570 63.200 -0.036 0.000 0.998 14 S HN 1.614 nan 8.310 nan 0.000 0.542 15 A N 0.474 123.263 122.820 -0.052 0.000 2.498 15 A HA 0.517 4.837 4.320 -0.000 0.000 0.239 15 A C 1.506 179.061 177.584 -0.049 0.000 1.068 15 A CA 0.322 52.329 52.037 -0.051 0.000 0.766 15 A CB -1.104 17.865 19.000 -0.051 0.000 1.003 15 A HN 1.799 nan 8.150 nan 0.000 0.497 16 G N 0.824 109.591 108.800 -0.054 0.000 2.299 16 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.237 16 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.237 16 G C 0.259 175.123 174.900 -0.060 0.000 1.027 16 G CA 0.380 45.447 45.100 -0.055 0.000 0.619 16 G HN 0.820 nan 8.290 nan 0.000 0.513 17 E N 0.847 121.012 120.200 -0.058 0.000 2.391 17 E HA 0.422 4.772 4.350 -0.000 0.000 0.255 17 E C 0.252 176.806 176.600 -0.078 0.000 1.187 17 E CA -0.131 56.234 56.400 -0.059 0.000 0.941 17 E CB 0.937 30.608 29.700 -0.049 0.000 1.010 17 E HN 0.499 nan 8.360 nan 0.000 0.458 18 K N 0.631 120.984 120.400 -0.078 0.000 2.207 18 K HA 0.472 4.792 4.320 -0.000 0.000 0.255 18 K C -1.200 175.343 176.600 -0.094 0.000 0.941 18 K CA -0.626 55.603 56.287 -0.098 0.000 0.825 18 K CB 1.728 34.176 32.500 -0.088 0.000 1.119 18 K HN 0.236 nan 8.250 nan 0.000 0.430 19 V N 2.081 121.924 119.914 -0.120 0.000 2.962 19 V HA 0.597 4.717 4.120 -0.000 0.000 0.313 19 V C -1.538 174.475 176.094 -0.136 0.000 1.099 19 V CA -0.253 61.977 62.300 -0.116 0.000 0.971 19 V CB 2.559 34.305 31.823 -0.129 0.000 1.028 19 V HN 0.919 nan 8.190 nan 0.000 0.430 20 T N 7.214 121.701 114.554 -0.112 0.000 3.031 20 T HA 0.526 4.876 4.350 -0.000 0.000 0.305 20 T C -0.515 174.135 174.700 -0.083 0.000 0.985 20 T CA -0.432 61.600 62.100 -0.114 0.000 1.008 20 T CB 1.021 69.842 68.868 -0.079 0.000 1.005 20 T HN 0.827 nan 8.240 nan 0.000 0.444 21 M N 2.414 121.951 119.600 -0.106 0.000 2.705 21 M HA 0.676 5.156 4.480 -0.000 0.000 0.311 21 M C -0.855 175.493 176.300 0.080 0.000 1.214 21 M CA -0.893 54.401 55.300 -0.010 0.000 0.920 21 M CB 1.693 34.288 32.600 -0.009 0.000 1.687 21 M HN 0.244 nan 8.290 nan 0.000 0.481 22 N N 0.101 118.923 118.700 0.203 0.000 2.380 22 N HA 0.638 5.378 4.740 -0.000 0.000 0.290 22 N C -1.808 173.955 175.510 0.423 0.000 1.236 22 N CA -0.525 52.709 53.050 0.307 0.000 0.780 22 N CB 2.725 41.319 38.487 0.178 0.000 1.438 22 N HN 0.794 nan 8.380 nan 0.000 0.491 23 c N 1.487 120.352 118.600 0.442 0.000 2.505 23 c HA 0.418 4.988 4.570 -0.000 0.000 0.342 23 c C -0.774 173.483 174.090 0.280 0.000 1.121 23 c CA -0.659 55.842 56.329 0.285 0.000 1.306 23 c CB -0.116 42.440 42.510 0.076 0.000 1.897 23 c HN 0.771 nan 8.230 nan 0.000 0.446 24 K N 3.498 124.008 120.400 0.184 0.000 2.182 24 K HA 0.699 5.019 4.320 -0.000 0.000 0.262 24 K C -0.362 176.323 176.600 0.142 0.000 0.957 24 K CA 0.090 56.472 56.287 0.159 0.000 0.842 24 K CB 1.585 34.146 32.500 0.102 0.000 1.099 24 K HN 0.694 nan 8.250 nan 0.000 0.438 25 S N 1.744 117.541 115.700 0.162 0.000 2.509 25 S HA 0.274 4.744 4.470 -0.000 0.000 0.297 25 S C 0.611 175.262 174.600 0.084 0.000 1.118 25 S CA -0.326 57.951 58.200 0.129 0.000 1.074 25 S CB 0.898 64.207 63.200 0.182 0.000 1.038 25 S HN 0.713 nan 8.310 nan 0.000 0.498 26 S N 3.272 119.012 115.700 0.067 0.000 2.461 26 S HA 0.162 4.632 4.470 -0.000 0.000 0.228 26 S C 0.457 175.083 174.600 0.043 0.000 1.005 26 S CA 0.153 58.384 58.200 0.050 0.000 0.942 26 S CB -0.211 63.017 63.200 0.047 0.000 0.776 26 S HN 0.764 nan 8.310 nan 0.000 0.514 27 Q N 0.901 120.730 119.800 0.048 0.000 2.423 27 Q HA 0.371 4.711 4.340 -0.000 0.000 0.278 27 Q C -1.179 174.823 176.000 0.003 0.000 1.097 27 Q CA -0.836 54.985 55.803 0.029 0.000 0.809 27 Q CB 1.243 30.009 28.738 0.047 0.000 1.391 27 Q HN 0.207 nan 8.270 nan 0.000 0.428 28 N N 1.989 120.661 118.700 -0.047 0.000 2.468 28 N HA 0.024 4.764 4.740 -0.000 0.000 0.265 28 N C 0.067 175.400 175.510 -0.296 0.000 1.199 28 N CA 0.361 53.350 53.050 -0.102 0.000 0.928 28 N CB 0.694 39.119 38.487 -0.103 0.000 1.059 28 N HN 0.585 nan 8.380 nan 0.000 0.467 29 L N 2.840 123.957 121.223 -0.177 0.000 2.585 29 L HA 0.155 4.495 4.340 -0.000 0.000 0.226 29 L C 0.737 177.448 176.870 -0.265 0.000 1.113 29 L CA -0.260 54.402 54.840 -0.296 0.000 0.876 29 L CB -0.042 42.050 42.059 0.054 0.000 1.072 29 L HN 0.432 nan 8.230 nan 0.000 0.468 30 L N 1.383 122.512 121.223 -0.156 0.000 2.361 30 L HA 0.260 4.600 4.340 -0.000 0.000 0.278 30 L C -0.354 176.482 176.870 -0.057 0.000 1.113 30 L CA 0.562 55.352 54.840 -0.082 0.000 0.849 30 L CB 0.146 42.181 42.059 -0.041 0.000 1.155 30 L HN 0.059 nan 8.230 nan 0.000 0.452 31 N N 5.079 123.607 118.700 -0.286 0.000 2.483 31 N HA 0.157 4.897 4.740 -0.000 0.000 0.267 31 N C -1.266 174.164 175.510 -0.133 0.000 0.998 31 N CA -0.260 52.736 53.050 -0.090 0.000 0.918 31 N CB 1.008 39.642 38.487 0.244 0.000 1.215 31 N HN 0.585 nan 8.380 nan 0.000 0.500 32 Y N 2.376 122.794 120.300 0.196 0.000 2.724 32 Y HA 0.204 4.754 4.550 -0.000 0.000 0.354 32 Y C 0.234 176.171 175.900 0.062 0.000 1.270 32 Y CA -0.329 57.910 58.100 0.231 0.000 1.902 32 Y CB 0.099 38.750 38.460 0.317 0.000 1.981 32 Y HN 0.377 nan 8.280 nan 0.000 0.428 33 L N 1.320 122.550 121.223 0.012 0.000 2.410 33 L HA 0.915 5.255 4.340 -0.000 0.000 0.270 33 L C -0.827 175.960 176.870 -0.139 0.000 0.983 33 L CA -0.475 54.209 54.840 -0.259 0.000 0.822 33 L CB 1.326 42.838 42.059 -0.912 0.000 1.285 33 L HN 0.228 nan 8.230 nan 0.000 0.409 34 A N 3.450 126.180 122.820 -0.150 0.000 2.346 34 A HA 0.874 5.194 4.320 -0.000 0.000 0.313 34 A C -2.090 175.386 177.584 -0.179 0.000 1.140 34 A CA -0.496 51.501 52.037 -0.067 0.000 0.826 34 A CB 0.961 19.955 19.000 -0.009 0.000 1.332 34 A HN 0.739 nan 8.150 nan 0.000 0.457 35 W N -0.544 120.712 121.300 -0.073 0.000 2.839 35 W HA 0.668 5.328 4.660 -0.000 0.000 0.334 35 W C -1.377 175.093 176.519 -0.082 0.000 1.064 35 W CA 0.122 57.504 57.345 0.063 0.000 1.236 35 W CB 1.604 31.113 29.460 0.081 0.000 1.405 35 W HN 0.629 nan 8.180 nan 0.000 0.478 36 Y N 1.316 121.822 120.300 0.343 0.000 2.634 36 Y HA 0.709 5.259 4.550 -0.000 0.000 0.340 36 Y C 0.057 176.062 175.900 0.176 0.000 1.058 36 Y CA -1.782 56.443 58.100 0.208 0.000 1.081 36 Y CB 2.253 40.830 38.460 0.195 0.000 1.295 36 Y HN 0.391 nan 8.280 nan 0.000 0.487 37 R N 0.826 121.423 120.500 0.161 0.000 2.740 37 R HA 0.636 4.976 4.340 -0.000 0.000 0.273 37 R C -1.957 174.312 176.300 -0.052 0.000 0.998 37 R CA -1.054 54.953 56.100 -0.155 0.000 0.900 37 R CB 2.276 32.163 30.300 -0.689 0.000 1.223 37 R HN 0.732 nan 8.270 nan 0.000 0.466 38 Q N 2.686 122.450 119.800 -0.059 0.000 2.309 38 Q HA 0.302 4.642 4.340 -0.000 0.000 0.270 38 Q C -1.045 174.932 176.000 -0.038 0.000 1.023 38 Q CA -0.929 54.874 55.803 -0.001 0.000 0.758 38 Q CB 1.672 30.469 28.738 0.098 0.000 1.247 38 Q HN 0.475 nan 8.270 nan 0.000 0.455 39 K N 3.601 123.978 120.400 -0.037 0.000 2.202 39 K HA 0.294 4.614 4.320 -0.000 0.000 0.264 39 K C -2.472 174.126 176.600 -0.003 0.000 1.010 39 K CA -1.832 54.443 56.287 -0.020 0.000 0.940 39 K CB 0.312 32.804 32.500 -0.013 0.000 0.983 39 K HN 0.481 nan 8.250 nan 0.000 0.475 40 P HA -0.052 nan 4.420 nan 0.000 0.258 40 P C 0.381 177.684 177.300 0.005 0.000 1.187 40 P CA 0.969 64.077 63.100 0.013 0.000 0.767 40 P CB 0.082 31.792 31.700 0.017 0.000 0.770 41 G N 2.061 110.864 108.800 0.004 0.000 2.160 41 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 41 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 41 G C -0.126 174.768 174.900 -0.010 0.000 1.022 41 G CA -0.320 44.778 45.100 -0.003 0.000 0.741 41 G HN 0.554 nan 8.290 nan 0.000 0.508 42 Q N -0.673 119.120 119.800 -0.012 0.000 2.484 42 Q HA 0.644 4.984 4.340 -0.000 0.000 0.285 42 Q C -0.231 175.754 176.000 -0.025 0.000 1.097 42 Q CA -0.687 55.106 55.803 -0.018 0.000 0.802 42 Q CB 1.798 30.527 28.738 -0.015 0.000 1.444 42 Q HN 0.255 nan 8.270 nan 0.000 0.429 43 S N 1.675 117.357 115.700 -0.031 0.000 2.592 43 S HA 0.349 4.819 4.470 -0.000 0.000 0.271 43 S C -2.333 172.247 174.600 -0.033 0.000 1.326 43 S CA -0.965 57.209 58.200 -0.044 0.000 1.024 43 S CB 0.147 63.321 63.200 -0.043 0.000 0.921 43 S HN 0.331 nan 8.310 nan 0.000 0.527 44 P HA 0.206 nan 4.420 nan 0.000 0.268 44 P C -0.564 176.775 177.300 0.066 0.000 1.205 44 P CA -0.133 62.966 63.100 -0.001 0.000 0.771 44 P CB 0.433 32.076 31.700 -0.095 0.000 0.858 45 K N 2.700 123.162 120.400 0.104 0.000 2.259 45 K HA 0.381 4.701 4.320 -0.000 0.000 0.252 45 K C -0.704 175.971 176.600 0.124 0.000 0.936 45 K CA -0.923 55.413 56.287 0.081 0.000 0.810 45 K CB 1.157 33.649 32.500 -0.014 0.000 1.143 45 K HN 0.417 nan 8.250 nan 0.000 0.427 46 L N 6.445 127.687 121.223 0.032 0.000 2.380 46 L HA 0.108 4.448 4.340 -0.000 0.000 0.273 46 L C 0.070 176.783 176.870 -0.262 0.000 1.138 46 L CA 0.380 55.038 54.840 -0.303 0.000 0.832 46 L CB 0.611 42.487 42.059 -0.305 0.000 1.124 46 L HN 0.869 nan 8.230 nan 0.000 0.454 47 L N 5.610 126.651 121.223 -0.304 0.000 2.600 47 L HA 0.362 4.702 4.340 -0.000 0.000 0.213 47 L C 0.188 176.988 176.870 -0.118 0.000 1.045 47 L CA 0.286 54.988 54.840 -0.230 0.000 0.863 47 L CB 0.662 42.579 42.059 -0.236 0.000 1.189 47 L HN 0.522 nan 8.230 nan 0.000 0.484 48 I N -0.908 119.624 120.570 -0.063 0.000 2.841 48 I HA 0.248 4.418 4.170 -0.000 0.000 0.298 48 I C -1.614 174.547 176.117 0.074 0.000 1.304 48 I CA -0.832 60.489 61.300 0.035 0.000 1.019 48 I CB 2.728 40.792 38.000 0.106 0.000 1.282 48 I HN -0.078 nan 8.210 nan 0.000 0.432 49 Y N 2.020 122.225 120.300 -0.159 0.000 2.581 49 Y HA 0.622 5.172 4.550 -0.000 0.000 0.345 49 Y C -1.011 174.856 175.900 -0.056 0.000 1.036 49 Y CA -1.972 55.999 58.100 -0.215 0.000 1.042 49 Y CB 0.737 38.911 38.460 -0.476 0.000 1.289 49 Y HN 0.613 nan 8.280 nan 0.000 0.471 50 W N 1.316 122.669 121.300 0.088 0.000 4.706 50 W HA -0.201 4.459 4.660 0.000 0.000 0.366 50 W C 1.147 177.644 176.519 -0.037 0.000 1.382 50 W CA 2.086 59.414 57.345 -0.030 0.000 0.832 50 W CB -2.095 27.296 29.460 -0.115 0.000 2.504 50 W HN 1.692 nan 8.180 nan 0.000 1.403 51 A N -2.264 120.675 122.820 0.199 0.000 4.529 51 A HA -0.380 3.940 4.320 -0.000 0.000 0.259 51 A C 1.646 179.368 177.584 0.229 0.000 0.736 51 A CA 3.923 56.101 52.037 0.235 0.000 1.138 51 A CB -1.847 17.352 19.000 0.331 0.000 1.079 51 A HN 1.558 nan 8.150 nan 0.000 0.725 52 S N -3.792 111.986 115.700 0.130 0.000 2.760 52 S HA 0.334 4.804 4.470 -0.000 0.000 0.263 52 S C 0.166 174.756 174.600 -0.016 0.000 1.007 52 S CA 0.783 59.024 58.200 0.070 0.000 1.358 52 S CB -0.097 63.150 63.200 0.078 0.000 1.228 52 S HN 0.808 nan 8.310 nan 0.000 0.684 53 T N 3.991 118.466 114.554 -0.133 0.000 2.749 53 T HA 0.388 4.738 4.350 -0.000 0.000 0.295 53 T C 0.137 174.661 174.700 -0.294 0.000 0.936 53 T CA -0.261 61.664 62.100 -0.292 0.000 1.060 53 T CB 0.601 69.086 68.868 -0.638 0.000 0.904 53 T HN 0.275 nan 8.240 nan 0.000 0.500 54 R N 1.634 122.064 120.500 -0.116 0.000 2.641 54 R HA 0.441 4.781 4.340 -0.000 0.000 0.269 54 R C 1.113 177.430 176.300 0.028 0.000 1.074 54 R CA -0.425 55.657 56.100 -0.030 0.000 1.133 54 R CB 0.488 30.798 30.300 0.018 0.000 1.029 54 R HN 0.733 nan 8.270 nan 0.000 0.488 55 G N 0.250 109.082 108.800 0.054 0.000 2.537 55 G HA2 0.055 4.015 3.960 -0.000 0.000 0.273 55 G HA3 0.055 4.015 3.960 -0.000 0.000 0.273 55 G C -0.379 174.538 174.900 0.029 0.000 1.189 55 G CA -0.498 44.649 45.100 0.079 0.000 0.881 55 G HN 0.458 nan 8.290 nan 0.000 0.535 56 S N -0.612 115.099 115.700 0.018 0.000 2.544 56 S HA 0.381 4.851 4.470 -0.000 0.000 0.290 56 S C 1.613 176.214 174.600 0.000 0.000 1.276 56 S CA 1.393 59.599 58.200 0.011 0.000 1.075 56 S CB 0.010 63.210 63.200 0.000 0.000 0.849 56 S HN 2.056 nan 8.310 nan 0.000 0.494 57 G N 3.008 111.815 108.800 0.012 0.000 2.284 57 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.247 57 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.247 57 G C 0.152 175.066 174.900 0.024 0.000 1.012 57 G CA 0.048 45.157 45.100 0.014 0.000 0.618 57 G HN 0.951 nan 8.290 nan 0.000 0.521 58 V N 4.354 124.276 119.914 0.012 0.000 2.521 58 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 58 V C -0.662 175.503 176.094 0.118 0.000 1.034 58 V CA -0.721 61.593 62.300 0.022 0.000 1.045 58 V CB 0.928 32.710 31.823 -0.068 0.000 0.974 58 V HN 0.392 nan 8.190 nan 0.000 0.480 59 P HA 0.136 nan 4.420 nan 0.000 0.274 59 P C 0.042 177.463 177.300 0.202 0.000 1.231 59 P CA -0.321 62.896 63.100 0.195 0.000 0.790 59 P CB 0.763 32.576 31.700 0.189 0.000 0.951 60 D N 1.521 121.974 120.400 0.088 0.000 2.403 60 D HA -0.140 4.500 4.640 -0.000 0.000 0.227 60 D C 1.211 177.501 176.300 -0.016 0.000 0.995 60 D CA 0.717 54.744 54.000 0.045 0.000 0.928 60 D CB -0.405 40.404 40.800 0.016 0.000 0.887 60 D HN 0.355 nan 8.370 nan 0.000 0.529 61 R N -0.683 119.766 120.500 -0.086 0.000 2.193 61 R HA 0.081 4.421 4.340 -0.000 0.000 0.213 61 R C 0.134 176.196 176.300 -0.397 0.000 1.055 61 R CA 0.300 56.225 56.100 -0.291 0.000 0.995 61 R CB -0.116 29.901 30.300 -0.471 0.000 0.893 61 R HN 0.195 nan 8.270 nan 0.000 0.459 62 F N 0.653 120.578 119.950 -0.041 0.000 2.411 62 F HA 0.232 4.759 4.527 -0.000 0.000 0.350 62 F C 0.291 176.043 175.800 -0.080 0.000 1.114 62 F CA -0.180 57.782 58.000 -0.064 0.000 1.135 62 F CB 1.732 40.714 39.000 -0.031 0.000 1.120 62 F HN -0.295 nan 8.300 nan 0.000 0.495 63 T N 2.328 116.900 114.554 0.030 0.000 2.881 63 T HA 0.547 4.897 4.350 -0.000 0.000 0.291 63 T C 0.052 174.701 174.700 -0.086 0.000 0.990 63 T CA -0.871 61.217 62.100 -0.021 0.000 0.976 63 T CB 1.443 70.284 68.868 -0.045 0.000 0.970 63 T HN 0.809 nan 8.240 nan 0.000 0.438 64 G N 1.559 110.329 108.800 -0.049 0.000 2.410 64 G HA2 0.686 4.646 3.960 -0.000 0.000 0.330 64 G HA3 0.686 4.646 3.960 -0.000 0.000 0.330 64 G C -0.770 174.169 174.900 0.066 0.000 1.142 64 G CA -0.428 44.644 45.100 -0.048 0.000 0.902 64 G HN 0.700 nan 8.290 nan 0.000 0.491 65 S N -1.598 114.192 115.700 0.150 0.000 2.656 65 S HA 0.931 5.401 4.470 -0.000 0.000 0.273 65 S C 0.054 174.805 174.600 0.252 0.000 1.168 65 S CA 0.217 58.510 58.200 0.154 0.000 0.817 65 S CB 1.701 64.937 63.200 0.060 0.000 1.146 65 S HN 2.232 nan 8.310 nan 0.000 0.475 66 G N 0.528 109.395 108.800 0.111 0.000 2.541 66 G HA2 0.315 4.275 3.960 -0.000 0.000 0.686 66 G HA3 0.315 4.275 3.960 -0.000 0.000 0.686 66 G C -0.985 173.824 174.900 -0.152 0.000 1.286 66 G CA -0.302 44.746 45.100 -0.087 0.000 0.894 66 G HN 1.006 nan 8.290 nan 0.000 0.575 67 S N -0.945 114.462 115.700 -0.489 0.000 2.552 67 S HA 0.871 5.341 4.470 -0.000 0.000 0.272 67 S C 0.929 175.267 174.600 -0.435 0.000 1.150 67 S CA 1.193 59.221 58.200 -0.288 0.000 0.849 67 S CB 1.216 64.351 63.200 -0.108 0.000 1.113 67 S HN 2.880 nan 8.310 nan 0.000 0.458 68 G N 2.049 110.752 108.800 -0.163 0.000 2.950 68 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.299 68 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.299 68 G C 0.869 175.736 174.900 -0.055 0.000 1.310 68 G CA 1.605 46.640 45.100 -0.109 0.000 0.994 68 G HN 1.704 nan 8.290 nan 0.000 0.575 69 T N -1.823 112.632 114.554 -0.165 0.000 3.043 69 T HA 0.495 4.845 4.350 -0.000 0.000 0.272 69 T C -0.009 174.630 174.700 -0.101 0.000 0.990 69 T CA 1.095 63.191 62.100 -0.006 0.000 0.897 69 T CB 0.618 69.491 68.868 0.009 0.000 1.111 69 T HN 0.474 nan 8.240 nan 0.000 0.529 70 D N 0.811 120.936 120.400 -0.458 0.000 2.425 70 D HA 0.621 5.261 4.640 -0.000 0.000 0.240 70 D C -1.247 174.665 176.300 -0.647 0.000 1.080 70 D CA -0.330 53.472 54.000 -0.330 0.000 0.836 70 D CB 1.106 41.796 40.800 -0.182 0.000 1.125 70 D HN 0.230 nan 8.370 nan 0.000 0.525 71 F N 0.419 120.463 119.950 0.156 0.000 2.603 71 F HA 0.710 5.237 4.527 0.000 0.000 0.317 71 F C 0.343 176.341 175.800 0.330 0.000 1.066 71 F CA -0.828 57.324 58.000 0.253 0.000 0.941 71 F CB 2.281 41.486 39.000 0.341 0.000 1.291 71 F HN 0.124 nan 8.300 nan 0.000 0.472 72 T N -0.066 114.764 114.554 0.461 0.000 2.923 72 T HA 0.697 5.047 4.350 -0.000 0.000 0.311 72 T C -1.860 172.744 174.700 -0.160 0.000 1.183 72 T CA -0.732 61.481 62.100 0.188 0.000 1.020 72 T CB 1.843 70.750 68.868 0.066 0.000 1.165 72 T HN 0.624 nan 8.240 nan 0.000 0.482 73 L N 1.552 122.442 121.223 -0.555 0.000 2.341 73 L HA 0.780 5.120 4.340 -0.000 0.000 0.278 73 L C -0.701 175.924 176.870 -0.407 0.000 1.005 73 L CA -0.003 54.366 54.840 -0.786 0.000 0.818 73 L CB 2.132 43.332 42.059 -1.431 0.000 1.259 73 L HN 0.963 nan 8.230 nan 0.000 0.418 74 T N 6.552 120.941 114.554 -0.275 0.000 2.809 74 T HA 0.600 4.950 4.350 -0.000 0.000 0.284 74 T C -0.309 174.273 174.700 -0.197 0.000 0.992 74 T CA -0.088 61.892 62.100 -0.199 0.000 0.957 74 T CB 0.579 69.364 68.868 -0.139 0.000 0.942 74 T HN 0.417 nan 8.240 nan 0.000 0.439 75 I N 2.572 123.004 120.570 -0.230 0.000 2.339 75 I HA 0.400 4.570 4.170 -0.000 0.000 0.290 75 I C 0.374 176.330 176.117 -0.269 0.000 0.994 75 I CA -0.519 60.595 61.300 -0.311 0.000 1.191 75 I CB 1.597 39.408 38.000 -0.314 0.000 1.343 75 I HN 0.470 nan 8.210 nan 0.000 0.458 76 S N 3.082 118.607 115.700 -0.292 0.000 2.549 76 S HA 0.324 4.794 4.470 -0.000 0.000 0.297 76 S C 0.311 174.781 174.600 -0.217 0.000 1.115 76 S CA -0.492 57.583 58.200 -0.208 0.000 1.059 76 S CB 1.553 64.655 63.200 -0.163 0.000 1.046 76 S HN 0.765 nan 8.310 nan 0.000 0.506 77 S N 1.380 116.989 115.700 -0.151 0.000 3.697 77 S HA -0.135 4.335 4.470 -0.000 0.000 0.388 77 S C -0.048 174.469 174.600 -0.138 0.000 0.941 77 S CA -0.181 57.943 58.200 -0.127 0.000 1.247 77 S CB -1.461 61.667 63.200 -0.119 0.000 0.904 77 S HN 0.578 nan 8.310 nan 0.000 0.518 78 V N 3.528 123.367 119.914 -0.126 0.000 2.540 78 V HA 0.124 4.244 4.120 -0.000 0.000 0.297 78 V C 0.996 177.052 176.094 -0.063 0.000 1.024 78 V CA 0.658 62.898 62.300 -0.101 0.000 1.105 78 V CB 0.856 32.631 31.823 -0.079 0.000 0.938 78 V HN 0.716 nan 8.190 nan 0.000 0.482 79 Q N 3.270 123.047 119.800 -0.038 0.000 2.286 79 Q HA 0.649 4.989 4.340 -0.000 0.000 0.250 79 Q C 1.203 177.199 176.000 -0.007 0.000 1.021 79 Q CA -0.337 55.452 55.803 -0.023 0.000 0.930 79 Q CB 1.213 29.945 28.738 -0.011 0.000 1.266 79 Q HN 0.693 nan 8.270 nan 0.000 0.491 80 A N 0.309 123.121 122.820 -0.014 0.000 2.121 80 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 80 A C 1.207 178.794 177.584 0.004 0.000 1.154 80 A CA 1.276 53.303 52.037 -0.017 0.000 0.679 80 A CB -0.205 18.774 19.000 -0.034 0.000 0.795 80 A HN 0.673 nan 8.150 nan 0.000 0.458 81 E N 0.421 120.634 120.200 0.022 0.000 2.478 81 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 81 E C 0.342 176.995 176.600 0.088 0.000 1.045 81 E CA 0.430 56.856 56.400 0.043 0.000 0.868 81 E CB 0.052 29.778 29.700 0.044 0.000 0.885 81 E HN 0.474 nan 8.360 nan 0.000 0.505 82 D N 0.300 120.769 120.400 0.114 0.000 2.328 82 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 82 D C 0.221 176.664 176.300 0.238 0.000 1.066 82 D CA -0.072 54.057 54.000 0.216 0.000 0.861 82 D CB -0.119 40.823 40.800 0.236 0.000 0.912 82 D HN 0.204 nan 8.370 nan 0.000 0.521 83 L N -0.225 121.081 121.223 0.138 0.000 2.477 83 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 83 L C -0.164 176.770 176.870 0.106 0.000 1.157 83 L CA 0.034 54.952 54.840 0.129 0.000 0.889 83 L CB 0.601 42.698 42.059 0.063 0.000 1.158 83 L HN -0.072 nan 8.230 nan 0.000 0.473 84 A N 3.134 126.038 122.820 0.139 0.000 2.410 84 A HA 0.692 5.012 4.320 -0.000 0.000 0.300 84 A C -1.372 176.235 177.584 0.038 0.000 1.077 84 A CA -0.362 51.678 52.037 0.006 0.000 0.610 84 A CB 0.462 19.356 19.000 -0.177 0.000 1.371 84 A HN 0.611 nan 8.150 nan 0.000 0.510 85 V N 0.612 120.474 119.914 -0.087 0.000 2.435 85 V HA 0.499 4.619 4.120 -0.000 0.000 0.290 85 V C -1.237 174.706 176.094 -0.252 0.000 1.030 85 V CA -0.179 62.059 62.300 -0.103 0.000 0.881 85 V CB 1.010 32.696 31.823 -0.227 0.000 0.983 85 V HN 0.661 nan 8.190 nan 0.000 0.445 86 Y N 3.926 124.154 120.300 -0.119 0.000 2.331 86 Y HA 0.581 5.131 4.550 -0.000 0.000 0.338 86 Y C -0.417 175.498 175.900 0.025 0.000 0.976 86 Y CA -0.472 57.673 58.100 0.074 0.000 1.137 86 Y CB 1.208 39.798 38.460 0.217 0.000 1.172 86 Y HN 0.530 nan 8.280 nan 0.000 0.478 87 Y N 2.050 122.584 120.300 0.390 0.000 2.387 87 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 87 Y C 0.187 176.205 175.900 0.196 0.000 1.067 87 Y CA -1.340 56.930 58.100 0.283 0.000 1.114 87 Y CB 1.272 39.894 38.460 0.269 0.000 1.208 87 Y HN 0.659 nan 8.280 nan 0.000 0.458 88 c N 1.908 120.502 118.600 -0.010 0.000 2.435 88 c HA 0.855 5.425 4.570 -0.000 0.000 0.333 88 c C -0.613 173.333 174.090 -0.240 0.000 1.202 88 c CA -1.215 54.765 56.329 -0.581 0.000 1.830 88 c CB 0.939 42.611 42.510 -1.397 0.000 2.326 88 c HN 0.931 nan 8.230 nan 0.000 0.507 89 K N 1.926 122.149 120.400 -0.296 0.000 2.426 89 K HA 0.566 4.886 4.320 -0.000 0.000 0.251 89 K C -1.118 175.329 176.600 -0.256 0.000 0.941 89 K CA -0.111 55.947 56.287 -0.382 0.000 0.808 89 K CB 1.998 34.056 32.500 -0.737 0.000 1.265 89 K HN 0.957 nan 8.250 nan 0.000 0.432 90 Q N 0.869 120.566 119.800 -0.172 0.000 2.274 90 Q HA 0.389 4.729 4.340 -0.000 0.000 0.260 90 Q C -0.848 175.217 176.000 0.109 0.000 0.974 90 Q CA -0.413 55.376 55.803 -0.025 0.000 0.876 90 Q CB 1.993 30.736 28.738 0.009 0.000 1.297 90 Q HN 0.438 nan 8.270 nan 0.000 0.446 91 S N 1.178 116.996 115.700 0.197 0.000 2.650 91 S HA 0.082 4.552 4.470 -0.000 0.000 0.240 91 S C 0.366 174.995 174.600 0.047 0.000 1.007 91 S CA -0.413 57.893 58.200 0.177 0.000 0.984 91 S CB -0.346 63.008 63.200 0.257 0.000 0.910 91 S HN 0.653 nan 8.310 nan 0.000 0.509 92 Y N 2.946 123.271 120.300 0.042 0.000 2.293 92 Y HA 0.069 4.619 4.550 -0.000 0.000 0.291 92 Y C 0.844 176.706 175.900 -0.063 0.000 1.137 92 Y CA 0.987 59.103 58.100 0.027 0.000 1.202 92 Y CB 0.213 38.745 38.460 0.121 0.000 0.990 92 Y HN 0.305 nan 8.280 nan 0.000 0.537 93 N N 0.482 119.140 118.700 -0.069 0.000 2.629 93 N HA 0.236 4.976 4.740 -0.000 0.000 0.277 93 N C -1.117 174.307 175.510 -0.144 0.000 1.188 93 N CA -0.180 52.784 53.050 -0.143 0.000 0.835 93 N CB 0.415 38.876 38.487 -0.043 0.000 1.420 93 N HN 0.235 nan 8.380 nan 0.000 0.542 94 L N 0.570 121.631 121.223 -0.271 0.000 7.544 94 L HA -0.365 3.975 4.340 -0.000 0.000 0.055 94 L C -1.171 175.471 176.870 -0.380 0.000 1.403 94 L CA 1.046 55.675 54.840 -0.352 0.000 1.513 94 L CB -0.847 41.113 42.059 -0.165 0.000 2.856 94 L HN 0.499 nan 8.230 nan 0.000 1.159 95 Y N -1.525 118.735 120.300 -0.067 0.000 2.545 95 Y HA 0.702 5.252 4.550 -0.000 0.000 0.348 95 Y C -0.033 175.811 175.900 -0.093 0.000 1.002 95 Y CA -0.708 57.320 58.100 -0.120 0.000 1.039 95 Y CB 2.316 40.683 38.460 -0.156 0.000 1.271 95 Y HN 0.309 nan 8.280 nan 0.000 0.467 96 T N 2.753 117.317 114.554 0.016 0.000 3.578 96 T HA 0.437 4.787 4.350 -0.000 0.000 0.343 96 T C -1.311 173.336 174.700 -0.088 0.000 1.126 96 T CA -0.753 61.363 62.100 0.028 0.000 1.092 96 T CB 0.291 69.187 68.868 0.047 0.000 1.160 96 T HN 0.241 nan 8.240 nan 0.000 0.469 97 F N 1.215 121.140 119.950 -0.041 0.000 2.411 97 F HA 0.750 5.277 4.527 -0.000 0.000 0.324 97 F C 1.354 177.163 175.800 0.014 0.000 1.086 97 F CA -0.269 57.698 58.000 -0.056 0.000 1.028 97 F CB 0.872 39.779 39.000 -0.155 0.000 1.284 97 F HN 0.647 nan 8.300 nan 0.000 0.501 98 G N -0.430 108.537 108.800 0.279 0.000 2.557 98 G HA2 0.420 4.380 3.960 -0.000 0.000 0.302 98 G HA3 0.420 4.380 3.960 -0.000 0.000 0.302 98 G C 0.916 175.984 174.900 0.281 0.000 1.311 98 G CA -0.344 44.877 45.100 0.201 0.000 1.030 98 G HN 0.860 nan 8.290 nan 0.000 0.509 99 G N -1.367 107.544 108.800 0.186 0.000 2.422 99 G HA2 0.414 4.374 3.960 -0.000 0.000 0.218 99 G HA3 0.414 4.374 3.960 -0.000 0.000 0.218 99 G C 1.040 176.024 174.900 0.141 0.000 1.140 99 G CA 1.150 46.352 45.100 0.169 0.000 0.775 99 G HN 2.070 nan 8.290 nan 0.000 0.545 100 G N -2.465 106.361 108.800 0.043 0.000 2.629 100 G HA2 0.223 4.183 3.960 -0.000 0.000 0.686 100 G HA3 0.223 4.183 3.960 -0.000 0.000 0.686 100 G C -0.658 174.192 174.900 -0.083 0.000 1.232 100 G CA -0.314 44.621 45.100 -0.276 0.000 0.803 100 G HN 0.646 nan 8.290 nan 0.000 0.638 101 T N 1.244 115.776 114.554 -0.037 0.000 2.881 101 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 101 T C 0.105 174.857 174.700 0.087 0.000 1.000 101 T CA -0.584 61.553 62.100 0.062 0.000 0.978 101 T CB 1.760 70.706 68.868 0.130 0.000 0.997 101 T HN 0.730 nan 8.240 nan 0.000 0.443 102 K N 2.734 123.176 120.400 0.070 0.000 2.143 102 K HA 0.602 4.922 4.320 -0.000 0.000 0.272 102 K C -1.112 175.562 176.600 0.124 0.000 1.001 102 K CA -0.795 55.551 56.287 0.098 0.000 0.915 102 K CB 0.690 33.229 32.500 0.065 0.000 1.047 102 K HN 0.341 nan 8.250 nan 0.000 0.458 103 L N 4.166 125.495 121.223 0.176 0.000 2.316 103 L HA 0.338 4.678 4.340 -0.000 0.000 0.280 103 L C -1.203 175.744 176.870 0.128 0.000 1.006 103 L CA 0.062 54.984 54.840 0.138 0.000 0.836 103 L CB 1.274 43.427 42.059 0.156 0.000 1.221 103 L HN 0.691 nan 8.230 nan 0.000 0.418 104 E N 5.213 125.479 120.200 0.111 0.000 2.227 104 E HA 0.508 4.858 4.350 -0.000 0.000 0.268 104 E C -0.931 175.728 176.600 0.099 0.000 0.990 104 E CA -0.906 55.572 56.400 0.131 0.000 0.856 104 E CB 2.030 31.845 29.700 0.190 0.000 1.159 104 E HN 0.354 nan 8.360 nan 0.000 0.401 105 I N 2.085 122.705 120.570 0.084 0.000 2.355 105 I HA 0.176 4.346 4.170 -0.000 0.000 0.288 105 I C -0.121 175.990 176.117 -0.009 0.000 0.999 105 I CA -0.714 60.598 61.300 0.020 0.000 1.163 105 I CB 0.991 38.973 38.000 -0.030 0.000 1.316 105 I HN 0.370 nan 8.210 nan 0.000 0.454 106 K N 7.301 127.699 120.400 -0.003 0.000 2.378 106 K HA 0.279 4.599 4.320 -0.000 0.000 0.288 106 K C 0.294 176.739 176.600 -0.258 0.000 1.057 106 K CA -0.197 56.063 56.287 -0.046 0.000 0.971 106 K CB 0.906 33.436 32.500 0.050 0.000 0.975 106 K HN 0.633 nan 8.250 nan 0.000 0.475 107 R N 1.116 121.218 120.500 -0.663 0.000 3.151 107 R HA 0.693 5.033 4.340 -0.000 0.000 0.231 107 R C -0.739 175.324 176.300 -0.396 0.000 1.511 107 R CA -1.070 54.727 56.100 -0.504 0.000 1.047 107 R CB 0.455 30.452 30.300 -0.505 0.000 1.565 107 R HN 0.400 nan 8.270 nan 0.000 0.513 108 A N 0.836 123.537 122.820 -0.199 0.000 2.351 108 A HA 0.237 4.557 4.320 -0.000 0.000 0.257 108 A C -0.683 176.956 177.584 0.092 0.000 1.087 108 A CA -0.488 51.531 52.037 -0.030 0.000 0.798 108 A CB -0.036 18.960 19.000 -0.006 0.000 1.033 108 A HN 0.658 nan 8.150 nan 0.000 0.488 109 D N 0.372 120.892 120.400 0.200 0.000 2.449 109 D HA 0.418 5.058 4.640 -0.000 0.000 0.236 109 D C 0.077 176.542 176.300 0.276 0.000 1.149 109 D CA 1.502 55.689 54.000 0.313 0.000 0.878 109 D CB 0.813 41.740 40.800 0.212 0.000 1.198 109 D HN 0.745 nan 8.370 nan 0.000 0.446 110 A N 1.040 124.085 122.820 0.376 0.000 2.402 110 A HA 0.659 4.978 4.320 -0.000 0.000 0.291 110 A C -0.450 177.335 177.584 0.335 0.000 1.051 110 A CA -0.694 51.522 52.037 0.298 0.000 0.716 110 A CB 1.343 20.503 19.000 0.266 0.000 1.223 110 A HN 0.540 nan 8.150 nan 0.000 0.425 111 A N 4.338 127.293 122.820 0.225 0.000 2.388 111 A HA 0.727 5.047 4.320 -0.000 0.000 0.257 111 A C -2.078 175.560 177.584 0.089 0.000 1.095 111 A CA -1.214 50.914 52.037 0.153 0.000 0.791 111 A CB -0.255 18.813 19.000 0.112 0.000 1.029 111 A HN 0.617 nan 8.150 nan 0.000 0.489 112 P HA 0.243 nan 4.420 nan 0.000 0.274 112 P C -0.579 176.724 177.300 0.004 0.000 1.246 112 P CA -0.055 63.035 63.100 -0.018 0.000 0.795 112 P CB 0.720 32.187 31.700 -0.388 0.000 1.006 113 T N 0.869 115.455 114.554 0.054 0.000 2.874 113 T HA 0.294 4.644 4.350 -0.000 0.000 0.321 113 T C 0.165 174.890 174.700 0.041 0.000 1.075 113 T CA -0.409 61.717 62.100 0.044 0.000 0.966 113 T CB 0.111 69.020 68.868 0.068 0.000 1.001 113 T HN 0.077 nan 8.240 nan 0.000 0.476 114 V N 3.108 123.020 119.914 -0.005 0.000 2.649 114 V HA 0.504 4.624 4.120 -0.000 0.000 0.292 114 V C 0.419 176.513 176.094 -0.000 0.000 1.055 114 V CA -0.359 61.932 62.300 -0.016 0.000 1.023 114 V CB 1.370 33.147 31.823 -0.077 0.000 0.992 114 V HN 0.891 nan 8.190 nan 0.000 0.480 115 S N 4.320 120.031 115.700 0.019 0.000 2.720 115 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 115 S C -0.671 173.825 174.600 -0.173 0.000 1.172 115 S CA -0.347 57.808 58.200 -0.075 0.000 1.019 115 S CB 1.430 64.706 63.200 0.126 0.000 1.049 115 S HN 0.680 nan 8.310 nan 0.000 0.483 116 I N 3.191 123.576 120.570 -0.308 0.000 2.437 116 I HA 0.673 4.843 4.170 -0.000 0.000 0.298 116 I C -1.737 174.079 176.117 -0.503 0.000 0.984 116 I CA -0.906 60.293 61.300 -0.168 0.000 1.214 116 I CB 0.715 38.770 38.000 0.092 0.000 1.365 116 I HN 0.535 nan 8.210 nan 0.000 0.469 117 F N 7.003 126.887 119.950 -0.109 0.000 2.536 117 F HA 0.521 5.048 4.527 -0.000 0.000 0.322 117 F C -2.304 173.271 175.800 -0.376 0.000 1.144 117 F CA -2.022 55.825 58.000 -0.255 0.000 0.924 117 F CB 1.470 40.318 39.000 -0.253 0.000 1.181 117 F HN 0.285 nan 8.300 nan 0.000 0.438 118 P HA 0.238 nan 4.420 nan 0.000 0.274 118 P C -2.546 174.551 177.300 -0.337 0.000 1.246 118 P CA -1.163 61.491 63.100 -0.743 0.000 0.795 118 P CB 0.177 31.307 31.700 -0.950 0.000 1.006 119 P HA 0.043 nan 4.420 nan 0.000 0.269 119 P C -0.218 176.956 177.300 -0.210 0.000 1.215 119 P CA 0.070 62.972 63.100 -0.329 0.000 0.780 119 P CB 0.213 31.581 31.700 -0.553 0.000 0.898 120 S N 0.161 115.767 115.700 -0.158 0.000 2.610 120 S HA 0.194 4.664 4.470 -0.000 0.000 0.273 120 S C 1.178 175.729 174.600 -0.082 0.000 1.274 120 S CA -0.303 57.836 58.200 -0.102 0.000 1.023 120 S CB 0.732 63.882 63.200 -0.084 0.000 0.962 120 S HN 0.313 nan 8.310 nan 0.000 0.523 121 S N 1.525 117.194 115.700 -0.050 0.000 2.365 121 S HA -0.171 4.298 4.470 -0.000 0.000 0.225 121 S C 1.738 176.318 174.600 -0.033 0.000 1.039 121 S CA 1.687 59.869 58.200 -0.030 0.000 1.033 121 S CB -0.664 62.526 63.200 -0.017 0.000 0.887 121 S HN 0.856 nan 8.310 nan 0.000 0.447 122 E N 0.915 121.093 120.200 -0.037 0.000 2.070 122 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 122 E C 2.360 178.934 176.600 -0.042 0.000 1.004 122 E CA 1.243 57.623 56.400 -0.034 0.000 0.805 122 E CB -0.208 29.472 29.700 -0.034 0.000 0.744 122 E HN 0.576 nan 8.360 nan 0.000 0.451 123 Q N 0.714 120.478 119.800 -0.060 0.000 2.046 123 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 123 Q C 2.391 178.351 176.000 -0.067 0.000 0.975 123 Q CA 0.879 56.639 55.803 -0.071 0.000 0.836 123 Q CB -0.019 28.657 28.738 -0.102 0.000 0.896 123 Q HN 0.259 nan 8.270 nan 0.000 0.428 124 L N 0.128 121.308 121.223 -0.072 0.000 2.013 124 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 124 L C 2.344 179.204 176.870 -0.016 0.000 1.073 124 L CA 1.789 56.603 54.840 -0.044 0.000 0.753 124 L CB -0.647 41.400 42.059 -0.020 0.000 0.890 124 L HN 0.271 nan 8.230 nan 0.000 0.432 125 T N -1.620 112.925 114.554 -0.015 0.000 3.077 125 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 125 T C 1.717 176.411 174.700 -0.010 0.000 1.146 125 T CA 1.128 63.223 62.100 -0.008 0.000 1.091 125 T CB -0.099 68.763 68.868 -0.008 0.000 0.892 125 T HN 0.246 nan 8.240 nan 0.000 0.533 126 S N 0.018 115.707 115.700 -0.018 0.000 2.556 126 S HA 0.409 4.879 4.470 -0.000 0.000 0.216 126 S C 1.584 176.176 174.600 -0.014 0.000 0.970 126 S CA 0.203 58.392 58.200 -0.018 0.000 0.912 126 S CB 0.359 63.544 63.200 -0.025 0.000 0.790 126 S HN 0.702 nan 8.310 nan 0.000 0.504 127 G N 0.996 109.790 108.800 -0.011 0.000 2.171 127 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.238 127 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.238 127 G C 0.094 174.989 174.900 -0.009 0.000 1.039 127 G CA -0.197 44.901 45.100 -0.003 0.000 0.759 127 G HN 0.893 nan 8.290 nan 0.000 0.501 128 G N -1.691 107.092 108.800 -0.028 0.000 2.692 128 G HA2 0.979 4.939 3.960 -0.000 0.000 0.291 128 G HA3 0.979 4.939 3.960 -0.000 0.000 0.291 128 G C -0.813 174.026 174.900 -0.100 0.000 1.423 128 G CA 0.302 45.374 45.100 -0.047 0.000 0.843 128 G HN 1.850 nan 8.290 nan 0.000 0.486 129 A N 0.253 122.990 122.820 -0.139 0.000 2.442 129 A HA 0.758 5.078 4.320 -0.000 0.000 0.284 129 A C -0.507 176.915 177.584 -0.270 0.000 1.058 129 A CA -0.457 51.408 52.037 -0.287 0.000 0.738 129 A CB 1.457 20.178 19.000 -0.464 0.000 1.242 129 A HN 0.997 nan 8.150 nan 0.000 0.421 130 S N 1.376 116.916 115.700 -0.267 0.000 2.566 130 S HA 0.496 4.966 4.470 -0.000 0.000 0.324 130 S C -0.220 174.230 174.600 -0.249 0.000 1.081 130 S CA -0.454 57.611 58.200 -0.224 0.000 1.105 130 S CB 1.226 64.337 63.200 -0.148 0.000 0.981 130 S HN 0.637 nan 8.310 nan 0.000 0.464 131 V N 4.454 124.195 119.914 -0.288 0.000 2.406 131 V HA 0.399 4.519 4.120 -0.000 0.000 0.272 131 V C 0.085 176.148 176.094 -0.051 0.000 1.043 131 V CA -0.531 61.650 62.300 -0.199 0.000 0.915 131 V CB 1.144 32.818 31.823 -0.249 0.000 0.988 131 V HN 0.620 nan 8.190 nan 0.000 0.466 132 V N 4.123 124.085 119.914 0.080 0.000 2.667 132 V HA 0.518 4.638 4.120 -0.000 0.000 0.308 132 V C -0.162 176.038 176.094 0.178 0.000 1.048 132 V CA -0.478 61.871 62.300 0.082 0.000 0.928 132 V CB 1.920 33.609 31.823 -0.223 0.000 1.004 132 V HN 1.008 nan 8.190 nan 0.000 0.444 133 c N 5.046 123.711 118.600 0.109 0.000 2.482 133 c HA 0.694 5.263 4.570 -0.000 0.000 0.317 133 c C -0.867 173.224 174.090 0.001 0.000 1.197 133 c CA -0.739 55.595 56.329 0.009 0.000 1.432 133 c CB 0.255 42.666 42.510 -0.164 0.000 2.062 133 c HN 0.803 nan 8.230 nan 0.000 0.471 134 F N 5.776 125.812 119.950 0.143 0.000 2.426 134 F HA 0.563 5.090 4.527 -0.000 0.000 0.348 134 F C -0.305 175.510 175.800 0.025 0.000 1.124 134 F CA -0.855 57.200 58.000 0.092 0.000 1.008 134 F CB 1.417 40.518 39.000 0.169 0.000 1.139 134 F HN 0.260 nan 8.300 nan 0.000 0.452 135 L N 4.545 125.878 121.223 0.183 0.000 2.313 135 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 135 L C -0.474 176.542 176.870 0.243 0.000 1.028 135 L CA -0.128 54.747 54.840 0.059 0.000 0.871 135 L CB 0.549 42.497 42.059 -0.184 0.000 1.242 135 L HN 0.514 nan 8.230 nan 0.000 0.434 136 N N 2.574 121.408 118.700 0.223 0.000 2.466 136 N HA 0.366 5.106 4.740 -0.000 0.000 0.294 136 N C -0.593 175.072 175.510 0.259 0.000 1.129 136 N CA -0.891 52.286 53.050 0.212 0.000 0.931 136 N CB 0.777 39.319 38.487 0.092 0.000 1.193 136 N HN 0.480 nan 8.380 nan 0.000 0.500 137 N N 1.348 120.124 118.700 0.126 0.000 2.586 137 N HA -0.199 4.541 4.740 -0.000 0.000 0.282 137 N C -1.480 174.135 175.510 0.176 0.000 1.171 137 N CA 1.068 54.156 53.050 0.064 0.000 0.733 137 N CB -1.132 37.389 38.487 0.057 0.000 0.910 137 N HN 0.419 nan 8.380 nan 0.000 0.548 138 F N -0.909 119.101 119.950 0.099 0.000 2.650 138 F HA 0.817 5.343 4.527 -0.000 0.000 0.320 138 F C -0.915 175.070 175.800 0.309 0.000 1.091 138 F CA -1.347 56.714 58.000 0.102 0.000 0.962 138 F CB 1.438 40.337 39.000 -0.169 0.000 1.363 138 F HN 0.048 nan 8.300 nan 0.000 0.482 139 Y N 2.073 122.642 120.300 0.448 0.000 2.436 139 Y HA 0.533 5.082 4.550 -0.000 0.000 0.327 139 Y C -2.992 173.207 175.900 0.499 0.000 1.138 139 Y CA -2.133 56.222 58.100 0.426 0.000 1.042 139 Y CB 2.544 41.144 38.460 0.232 0.000 1.302 139 Y HN 0.515 nan 8.280 nan 0.000 0.439 140 P HA 0.134 nan 4.420 nan 0.000 0.277 140 P C -0.116 177.195 177.300 0.019 0.000 1.276 140 P CA -0.135 62.570 63.100 -0.658 0.000 0.788 140 P CB 1.341 32.731 31.700 -0.516 0.000 1.114 141 K N -0.580 119.644 120.400 -0.293 0.000 2.209 141 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 141 K C 0.061 176.768 176.600 0.178 0.000 1.048 141 K CA 0.856 56.944 56.287 -0.332 0.000 0.940 141 K CB -0.304 31.570 32.500 -1.043 0.000 0.729 141 K HN 0.408 nan 8.250 nan 0.000 0.451 142 D N 1.594 122.045 120.400 0.085 0.000 2.363 142 D HA 0.031 4.671 4.640 -0.000 0.000 0.263 142 D C -0.213 176.258 176.300 0.285 0.000 1.258 142 D CA 0.675 54.746 54.000 0.119 0.000 0.907 142 D CB 0.642 41.436 40.800 -0.010 0.000 1.107 142 D HN 0.233 nan 8.370 nan 0.000 0.495 143 I N 1.759 122.514 120.570 0.309 0.000 2.913 143 I HA 0.215 4.385 4.170 -0.000 0.000 0.302 143 I C -1.473 174.722 176.117 0.130 0.000 1.246 143 I CA -0.884 60.539 61.300 0.206 0.000 1.010 143 I CB 2.679 40.637 38.000 -0.070 0.000 1.259 143 I HN 0.052 nan 8.210 nan 0.000 0.434 144 N N 4.742 123.463 118.700 0.034 0.000 2.372 144 N HA 0.567 5.307 4.740 -0.000 0.000 0.285 144 N C -1.903 173.565 175.510 -0.071 0.000 1.008 144 N CA -0.406 52.653 53.050 0.014 0.000 0.880 144 N CB 2.150 40.644 38.487 0.012 0.000 1.239 144 N HN 0.338 nan 8.380 nan 0.000 0.484 145 V N 3.951 123.809 119.914 -0.093 0.000 2.444 145 V HA 0.517 4.637 4.120 -0.000 0.000 0.294 145 V C -1.022 174.959 176.094 -0.188 0.000 1.022 145 V CA -0.516 61.664 62.300 -0.201 0.000 0.850 145 V CB 0.885 32.531 31.823 -0.294 0.000 0.992 145 V HN 0.643 nan 8.190 nan 0.000 0.426 146 K N 5.402 125.679 120.400 -0.206 0.000 2.207 146 K HA 0.465 4.785 4.320 -0.000 0.000 0.255 146 K C -1.541 174.951 176.600 -0.181 0.000 0.941 146 K CA -0.426 55.790 56.287 -0.119 0.000 0.825 146 K CB 2.278 34.749 32.500 -0.049 0.000 1.119 146 K HN 0.685 nan 8.250 nan 0.000 0.430 147 W N 2.456 123.752 121.300 -0.006 0.000 2.376 147 W HA 0.313 4.973 4.660 -0.000 0.000 0.312 147 W C -0.171 176.327 176.519 -0.036 0.000 1.060 147 W CA -0.635 56.709 57.345 -0.002 0.000 1.221 147 W CB 1.308 30.779 29.460 0.018 0.000 1.281 147 W HN 0.165 nan 8.180 nan 0.000 0.456 148 K N 5.206 125.748 120.400 0.236 0.000 2.502 148 K HA 0.451 4.771 4.320 -0.000 0.000 0.254 148 K C -0.820 175.747 176.600 -0.056 0.000 0.947 148 K CA -0.745 55.574 56.287 0.053 0.000 0.834 148 K CB 1.818 34.321 32.500 0.005 0.000 1.112 148 K HN 0.381 nan 8.250 nan 0.000 0.427 149 I N 3.765 124.217 120.570 -0.197 0.000 2.307 149 I HA 0.063 4.233 4.170 -0.000 0.000 0.287 149 I C 0.049 175.948 176.117 -0.365 0.000 1.054 149 I CA -0.044 60.974 61.300 -0.469 0.000 1.218 149 I CB 0.574 38.176 38.000 -0.663 0.000 1.398 149 I HN 0.741 nan 8.210 nan 0.000 0.475 150 D N 4.639 124.859 120.400 -0.301 0.000 2.229 150 D HA -0.207 4.433 4.640 -0.000 0.000 0.162 150 D C 1.132 177.364 176.300 -0.113 0.000 1.436 150 D CA 1.994 55.889 54.000 -0.174 0.000 1.324 150 D CB -0.746 39.981 40.800 -0.121 0.000 1.258 150 D HN 0.893 nan 8.370 nan 0.000 0.477 151 G N -0.772 107.960 108.800 -0.112 0.000 3.724 151 G HA2 0.011 3.971 3.960 -0.000 0.000 0.212 151 G HA3 0.011 3.971 3.960 -0.000 0.000 0.212 151 G C 0.090 174.953 174.900 -0.062 0.000 0.928 151 G CA 0.697 45.754 45.100 -0.071 0.000 0.879 151 G HN 0.470 nan 8.290 nan 0.000 0.424 152 S N 0.777 116.430 115.700 -0.079 0.000 2.580 152 S HA 0.471 4.940 4.470 -0.000 0.000 0.274 152 S C 0.043 174.610 174.600 -0.055 0.000 1.329 152 S CA -0.098 58.064 58.200 -0.063 0.000 1.036 152 S CB 1.286 64.441 63.200 -0.076 0.000 0.919 152 S HN 0.421 nan 8.310 nan 0.000 0.515 153 E N 2.067 122.252 120.200 -0.024 0.000 2.227 153 E HA 0.295 4.645 4.350 -0.000 0.000 0.282 153 E C -0.524 176.086 176.600 0.016 0.000 1.015 153 E CA -0.750 55.655 56.400 0.009 0.000 0.823 153 E CB 0.609 30.321 29.700 0.020 0.000 1.081 153 E HN 0.366 nan 8.360 nan 0.000 0.396 154 R N 3.361 123.893 120.500 0.055 0.000 2.215 154 R HA 0.132 4.472 4.340 -0.000 0.000 0.336 154 R C -0.138 176.223 176.300 0.102 0.000 0.996 154 R CA 0.174 56.302 56.100 0.047 0.000 0.847 154 R CB 0.705 31.012 30.300 0.013 0.000 1.127 154 R HN 0.649 nan 8.270 nan 0.000 0.465 155 Q N 2.402 122.242 119.800 0.068 0.000 2.179 155 Q HA 0.245 4.585 4.340 -0.000 0.000 0.213 155 Q C -0.702 175.339 176.000 0.067 0.000 0.833 155 Q CA -0.027 55.826 55.803 0.084 0.000 0.990 155 Q CB 0.579 29.356 28.738 0.065 0.000 1.132 155 Q HN 0.612 nan 8.270 nan 0.000 0.493 156 N N -1.101 117.624 118.700 0.043 0.000 2.284 156 N HA 0.446 5.186 4.740 -0.000 0.000 0.300 156 N C -0.052 175.464 175.510 0.010 0.000 1.047 156 N CA -0.003 53.065 53.050 0.029 0.000 0.821 156 N CB 1.961 40.459 38.487 0.018 0.000 1.337 156 N HN 0.098 nan 8.380 nan 0.000 0.482 157 G N -0.006 108.802 108.800 0.014 0.000 2.132 157 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.234 157 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.234 157 G C -0.435 174.457 174.900 -0.013 0.000 0.989 157 G CA -0.284 44.810 45.100 -0.011 0.000 0.676 157 G HN 0.425 nan 8.290 nan 0.000 0.522 158 V N 1.112 121.055 119.914 0.049 0.000 2.394 158 V HA 0.706 4.826 4.120 -0.000 0.000 0.282 158 V C 0.451 176.623 176.094 0.129 0.000 1.031 158 V CA -0.589 61.785 62.300 0.124 0.000 0.881 158 V CB 1.816 33.786 31.823 0.245 0.000 0.982 158 V HN 0.470 nan 8.190 nan 0.000 0.451 159 L N 5.625 126.930 121.223 0.136 0.000 2.343 159 L HA 0.659 4.999 4.340 -0.000 0.000 0.278 159 L C -0.625 176.335 176.870 0.150 0.000 0.996 159 L CA -0.259 54.657 54.840 0.126 0.000 0.831 159 L CB 1.356 43.469 42.059 0.091 0.000 1.232 159 L HN 0.569 nan 8.230 nan 0.000 0.413 160 N N 2.270 121.067 118.700 0.162 0.000 2.443 160 N HA 0.594 5.334 4.740 -0.000 0.000 0.293 160 N C -1.376 174.243 175.510 0.182 0.000 1.159 160 N CA -0.471 52.652 53.050 0.123 0.000 0.904 160 N CB 2.126 40.691 38.487 0.130 0.000 1.214 160 N HN 0.501 nan 8.380 nan 0.000 0.513 161 S N 0.337 116.096 115.700 0.098 0.000 2.605 161 S HA 0.372 4.842 4.470 -0.000 0.000 0.279 161 S C -1.710 173.018 174.600 0.213 0.000 1.166 161 S CA -0.760 57.589 58.200 0.248 0.000 0.975 161 S CB 0.340 63.642 63.200 0.169 0.000 1.111 161 S HN 0.419 nan 8.310 nan 0.000 0.465 162 W N 2.953 124.311 121.300 0.096 0.000 2.436 162 W HA 0.450 5.110 4.660 0.000 0.000 0.347 162 W C 0.680 177.254 176.519 0.092 0.000 1.136 162 W CA -0.725 56.684 57.345 0.106 0.000 1.286 162 W CB 1.880 31.390 29.460 0.083 0.000 1.253 162 W HN 0.749 nan 8.180 nan 0.000 0.617 163 T N -1.430 113.329 114.554 0.340 0.000 2.944 163 T HA 0.300 4.650 4.350 -0.000 0.000 0.284 163 T C -0.470 174.385 174.700 0.257 0.000 1.010 163 T CA -0.752 61.473 62.100 0.208 0.000 1.025 163 T CB 1.620 70.547 68.868 0.099 0.000 1.079 163 T HN 0.178 nan 8.240 nan 0.000 0.516 164 D N 0.587 121.079 120.400 0.154 0.000 2.361 164 D HA 0.177 4.817 4.640 -0.000 0.000 0.239 164 D C 0.261 176.575 176.300 0.024 0.000 1.200 164 D CA -0.209 53.874 54.000 0.139 0.000 0.915 164 D CB 0.395 41.237 40.800 0.071 0.000 1.170 164 D HN 0.628 nan 8.370 nan 0.000 0.444 165 Q N 1.076 120.816 119.800 -0.101 0.000 2.311 165 Q HA -0.033 4.306 4.340 -0.000 0.000 0.272 165 Q C -0.720 175.134 176.000 -0.243 0.000 1.012 165 Q CA -0.411 55.095 55.803 -0.496 0.000 0.891 165 Q CB 0.664 29.102 28.738 -0.499 0.000 1.201 165 Q HN 0.322 nan 8.270 nan 0.000 0.391 166 D N 1.685 121.932 120.400 -0.254 0.000 2.417 166 D HA -0.040 4.600 4.640 -0.000 0.000 0.250 166 D C 0.741 176.976 176.300 -0.108 0.000 1.166 166 D CA 0.303 54.218 54.000 -0.141 0.000 0.881 166 D CB 1.022 41.745 40.800 -0.128 0.000 1.164 166 D HN 0.623 nan 8.370 nan 0.000 0.467 167 S N 3.447 119.107 115.700 -0.066 0.000 2.474 167 S HA -0.157 4.312 4.470 -0.000 0.000 0.235 167 S C 1.597 176.172 174.600 -0.042 0.000 0.997 167 S CA 0.688 58.863 58.200 -0.042 0.000 0.949 167 S CB 0.116 63.304 63.200 -0.020 0.000 0.766 167 S HN 0.556 nan 8.310 nan 0.000 0.517 168 K N 2.029 122.399 120.400 -0.049 0.000 1.992 168 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 168 K C 1.147 177.716 176.600 -0.051 0.000 1.036 168 K CA 1.640 57.902 56.287 -0.042 0.000 0.946 168 K CB -0.188 32.289 32.500 -0.038 0.000 0.742 168 K HN 0.490 nan 8.250 nan 0.000 0.442 169 D N -0.930 119.433 120.400 -0.062 0.000 2.363 169 D HA 0.081 4.721 4.640 -0.000 0.000 0.214 169 D C -0.188 176.056 176.300 -0.094 0.000 1.093 169 D CA 0.038 53.999 54.000 -0.065 0.000 0.837 169 D CB 0.671 41.443 40.800 -0.046 0.000 0.948 169 D HN 0.146 nan 8.370 nan 0.000 0.507 170 S N -0.778 114.849 115.700 -0.122 0.000 3.476 170 S HA -0.178 4.292 4.470 -0.000 0.000 0.309 170 S C 0.470 174.956 174.600 -0.189 0.000 1.222 170 S CA 1.123 59.223 58.200 -0.167 0.000 0.922 170 S CB -2.356 60.744 63.200 -0.168 0.000 1.023 170 S HN 0.844 nan 8.310 nan 0.000 0.591 171 T N -1.232 113.209 114.554 -0.189 0.000 2.945 171 T HA 0.760 5.110 4.350 -0.000 0.000 0.286 171 T C -0.184 174.282 174.700 -0.391 0.000 1.025 171 T CA -0.686 61.314 62.100 -0.167 0.000 1.039 171 T CB 1.144 69.974 68.868 -0.064 0.000 1.068 171 T HN 0.141 nan 8.240 nan 0.000 0.497 172 Y N -0.093 120.003 120.300 -0.341 0.000 2.545 172 Y HA 0.683 5.233 4.550 -0.000 0.000 0.324 172 Y C 0.867 176.366 175.900 -0.668 0.000 1.220 172 Y CA -0.696 57.117 58.100 -0.478 0.000 1.290 172 Y CB 2.001 40.129 38.460 -0.554 0.000 1.355 172 Y HN 0.775 nan 8.280 nan 0.000 0.516 173 S N 1.320 116.917 115.700 -0.170 0.000 2.550 173 S HA 0.631 5.101 4.470 -0.000 0.000 0.270 173 S C -1.410 173.235 174.600 0.074 0.000 1.145 173 S CA -0.866 57.333 58.200 -0.001 0.000 0.852 173 S CB 1.808 64.998 63.200 -0.017 0.000 1.119 173 S HN 0.610 nan 8.310 nan 0.000 0.465 174 M N 1.884 121.549 119.600 0.108 0.000 2.531 174 M HA 0.638 5.118 4.480 -0.000 0.000 0.286 174 M C -1.623 174.661 176.300 -0.026 0.000 1.232 174 M CA -0.384 54.819 55.300 -0.162 0.000 0.877 174 M CB 2.210 34.492 32.600 -0.531 0.000 1.726 174 M HN 0.620 nan 8.290 nan 0.000 0.463 175 S N 1.568 117.249 115.700 -0.031 0.000 2.594 175 S HA 0.623 5.093 4.470 -0.000 0.000 0.296 175 S C -1.499 173.148 174.600 0.077 0.000 1.124 175 S CA -0.425 57.891 58.200 0.193 0.000 1.011 175 S CB 1.684 65.076 63.200 0.320 0.000 1.016 175 S HN 0.694 nan 8.310 nan 0.000 0.485 176 S N 3.082 118.847 115.700 0.109 0.000 2.473 176 S HA 0.769 5.239 4.470 -0.000 0.000 0.307 176 S C -1.010 173.820 174.600 0.384 0.000 1.094 176 S CA -0.282 58.023 58.200 0.176 0.000 1.070 176 S CB 1.334 64.550 63.200 0.026 0.000 1.019 176 S HN 0.728 nan 8.310 nan 0.000 0.480 177 T N 4.660 119.434 114.554 0.366 0.000 2.879 177 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 177 T C -1.428 173.292 174.700 0.033 0.000 0.993 177 T CA -0.402 61.829 62.100 0.217 0.000 0.975 177 T CB 1.177 70.099 68.868 0.089 0.000 0.981 177 T HN 0.493 nan 8.240 nan 0.000 0.439 178 L N 3.809 124.826 121.223 -0.344 0.000 2.287 178 L HA 0.641 4.981 4.340 -0.000 0.000 0.287 178 L C -0.301 176.373 176.870 -0.326 0.000 1.022 178 L CA 0.134 54.638 54.840 -0.561 0.000 0.814 178 L CB 1.299 42.584 42.059 -1.291 0.000 1.217 178 L HN 0.593 nan 8.230 nan 0.000 0.420 179 T N 6.641 121.082 114.554 -0.188 0.000 2.963 179 T HA 0.577 4.927 4.350 -0.000 0.000 0.343 179 T C -0.364 174.284 174.700 -0.086 0.000 1.146 179 T CA -0.358 61.663 62.100 -0.131 0.000 1.016 179 T CB 0.182 69.000 68.868 -0.084 0.000 1.046 179 T HN 0.386 nan 8.240 nan 0.000 0.496 180 L N 1.438 122.617 121.223 -0.072 0.000 2.397 180 L HA 0.805 5.145 4.340 -0.000 0.000 0.266 180 L C 0.999 177.874 176.870 0.008 0.000 1.040 180 L CA -1.139 53.701 54.840 -0.001 0.000 0.800 180 L CB -0.605 41.501 42.059 0.078 0.000 1.324 180 L HN 0.442 nan 8.230 nan 0.000 0.469 181 T N -3.278 111.305 114.554 0.048 0.000 2.882 181 T HA 0.209 4.559 4.350 -0.000 0.000 0.287 181 T C 0.888 175.637 174.700 0.082 0.000 1.014 181 T CA -0.650 61.476 62.100 0.044 0.000 1.049 181 T CB 0.901 69.797 68.868 0.047 0.000 1.001 181 T HN 0.677 nan 8.240 nan 0.000 0.525 182 K N 0.986 121.422 120.400 0.060 0.000 2.152 182 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 182 K C 1.471 178.162 176.600 0.151 0.000 1.048 182 K CA 2.060 58.406 56.287 0.099 0.000 0.933 182 K CB -0.479 32.053 32.500 0.054 0.000 0.721 182 K HN 0.852 nan 8.250 nan 0.000 0.447 183 D N -0.045 120.415 120.400 0.100 0.000 2.120 183 D HA -0.171 4.469 4.640 -0.000 0.000 0.202 183 D C 1.735 178.089 176.300 0.090 0.000 0.972 183 D CA 0.509 54.556 54.000 0.077 0.000 0.837 183 D CB -0.488 40.339 40.800 0.044 0.000 0.989 183 D HN 0.104 nan 8.370 nan 0.000 0.469 184 E N 0.552 120.824 120.200 0.120 0.000 2.160 184 E HA -0.193 4.156 4.350 -0.000 0.000 0.195 184 E C 1.967 178.730 176.600 0.271 0.000 0.991 184 E CA 0.501 56.998 56.400 0.161 0.000 0.810 184 E CB -0.499 29.303 29.700 0.171 0.000 0.742 184 E HN 0.539 nan 8.360 nan 0.000 0.466 185 Y N 1.423 121.817 120.300 0.157 0.000 2.224 185 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 185 Y C 2.002 178.013 175.900 0.185 0.000 1.146 185 Y CA 1.805 60.035 58.100 0.218 0.000 1.182 185 Y CB 0.187 38.696 38.460 0.082 0.000 0.983 185 Y HN 0.072 nan 8.280 nan 0.000 0.524 186 E N 0.044 120.250 120.200 0.010 0.000 2.153 186 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 186 E C 1.824 178.324 176.600 -0.167 0.000 0.988 186 E CA 0.759 57.094 56.400 -0.108 0.000 0.811 186 E CB -0.122 29.565 29.700 -0.022 0.000 0.746 186 E HN 0.502 nan 8.360 nan 0.000 0.466 187 R N 0.514 120.888 120.500 -0.212 0.000 2.339 187 R HA 0.039 4.379 4.340 -0.000 0.000 0.199 187 R C 0.217 176.016 176.300 -0.835 0.000 1.018 187 R CA 0.512 56.329 56.100 -0.471 0.000 1.036 187 R CB 0.032 30.018 30.300 -0.523 0.000 0.899 187 R HN 0.238 nan 8.270 nan 0.000 0.473 188 H N -1.559 117.457 119.070 -0.090 0.000 2.980 188 H HA 0.226 4.782 4.556 -0.000 0.000 0.367 188 H C -0.116 175.143 175.328 -0.115 0.000 1.206 188 H CA -0.777 55.188 56.048 -0.138 0.000 1.126 188 H CB 1.648 31.261 29.762 -0.248 0.000 1.838 188 H HN -0.121 nan 8.280 nan 0.000 0.552 189 N N -0.126 118.562 118.700 -0.021 0.000 2.531 189 N HA -0.026 4.714 4.740 -0.000 0.000 0.223 189 N C 0.148 175.636 175.510 -0.036 0.000 1.023 189 N CA 0.040 53.078 53.050 -0.021 0.000 1.124 189 N CB 0.305 38.770 38.487 -0.035 0.000 1.427 189 N HN 0.245 nan 8.380 nan 0.000 0.558 190 S N -0.304 115.315 115.700 -0.135 0.000 2.489 190 S HA 0.308 4.778 4.470 -0.000 0.000 0.277 190 S C -1.358 173.039 174.600 -0.338 0.000 1.230 190 S CA -0.396 57.694 58.200 -0.183 0.000 1.053 190 S CB -0.181 62.947 63.200 -0.121 0.000 0.955 190 S HN 0.152 nan 8.310 nan 0.000 0.488 191 Y N 2.279 122.279 120.300 -0.501 0.000 2.409 191 Y HA 0.470 5.020 4.550 -0.000 0.000 0.339 191 Y C 0.738 176.558 175.900 -0.133 0.000 1.033 191 Y CA -0.616 57.285 58.100 -0.332 0.000 1.094 191 Y CB 2.261 40.422 38.460 -0.499 0.000 1.210 191 Y HN 0.454 nan 8.280 nan 0.000 0.456 192 T N 1.964 116.635 114.554 0.195 0.000 2.916 192 T HA 0.273 4.623 4.350 -0.000 0.000 0.298 192 T C -1.593 173.180 174.700 0.121 0.000 1.031 192 T CA -0.596 61.589 62.100 0.142 0.000 0.993 192 T CB 1.255 70.139 68.868 0.026 0.000 1.045 192 T HN 0.721 nan 8.240 nan 0.000 0.454 193 c N 3.415 121.962 118.600 -0.089 0.000 2.281 193 c HA 0.639 5.209 4.570 -0.000 0.000 0.323 193 c C -0.009 173.917 174.090 -0.272 0.000 1.270 193 c CA -0.423 55.634 56.329 -0.453 0.000 1.559 193 c CB -0.677 41.504 42.510 -0.550 0.000 2.239 193 c HN 1.002 nan 8.230 nan 0.000 0.488 194 E N 3.755 123.794 120.200 -0.268 0.000 2.171 194 E HA 0.693 5.043 4.350 -0.000 0.000 0.271 194 E C -0.854 175.631 176.600 -0.192 0.000 0.916 194 E CA -0.306 55.991 56.400 -0.172 0.000 0.774 194 E CB 1.622 31.256 29.700 -0.110 0.000 1.128 194 E HN 0.875 nan 8.360 nan 0.000 0.403 195 A N 3.336 126.061 122.820 -0.159 0.000 2.330 195 A HA 0.552 4.872 4.320 -0.000 0.000 0.313 195 A C -0.808 176.717 177.584 -0.099 0.000 1.124 195 A CA -0.631 51.307 52.037 -0.164 0.000 0.774 195 A CB 1.685 20.553 19.000 -0.219 0.000 1.198 195 A HN 0.543 nan 8.150 nan 0.000 0.465 196 T N 2.834 117.347 114.554 -0.068 0.000 2.786 196 T HA 0.581 4.931 4.350 -0.000 0.000 0.283 196 T C -0.768 173.958 174.700 0.042 0.000 0.992 196 T CA -0.161 61.929 62.100 -0.017 0.000 0.954 196 T CB 0.461 69.318 68.868 -0.018 0.000 0.934 196 T HN 0.706 nan 8.240 nan 0.000 0.440 197 H N 2.250 121.274 119.070 -0.077 0.000 2.974 197 H HA 0.203 4.758 4.556 -0.000 0.000 0.366 197 H C 0.850 176.165 175.328 -0.022 0.000 1.155 197 H CA -0.753 55.257 56.048 -0.064 0.000 1.186 197 H CB 1.764 31.457 29.762 -0.115 0.000 1.799 197 H HN 0.675 nan 8.280 nan 0.000 0.541 198 K N 0.964 121.165 120.400 -0.332 0.000 2.293 198 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 198 K C 0.937 177.488 176.600 -0.082 0.000 1.045 198 K CA 2.167 58.336 56.287 -0.195 0.000 0.933 198 K CB -0.362 32.005 32.500 -0.222 0.000 0.736 198 K HN 0.441 nan 8.250 nan 0.000 0.463 199 T N -1.695 112.853 114.554 -0.010 0.000 3.439 199 T HA 0.123 4.473 4.350 -0.000 0.000 0.251 199 T C 0.123 174.879 174.700 0.093 0.000 1.108 199 T CA -0.196 61.972 62.100 0.114 0.000 0.982 199 T CB -0.075 68.955 68.868 0.270 0.000 1.024 199 T HN 0.215 nan 8.240 nan 0.000 0.573 200 S N -1.363 114.369 115.700 0.053 0.000 2.558 200 S HA 0.396 4.866 4.470 -0.000 0.000 0.277 200 S C 0.702 175.312 174.600 0.016 0.000 1.143 200 S CA -0.498 57.724 58.200 0.036 0.000 0.865 200 S CB 1.178 64.401 63.200 0.038 0.000 1.102 200 S HN 0.212 nan 8.310 nan 0.000 0.454 201 T N 1.918 116.478 114.554 0.011 0.000 2.937 201 T HA 0.180 4.530 4.350 -0.000 0.000 0.260 201 T C 0.472 175.172 174.700 -0.001 0.000 1.051 201 T CA 0.678 62.780 62.100 0.003 0.000 1.141 201 T CB -0.062 68.808 68.868 0.003 0.000 0.879 201 T HN 0.490 nan 8.240 nan 0.000 0.459 202 S N 1.613 117.312 115.700 -0.001 0.000 2.503 202 S HA 0.520 4.990 4.470 -0.000 0.000 0.301 202 S C -2.672 171.921 174.600 -0.011 0.000 1.087 202 S CA -1.308 56.888 58.200 -0.007 0.000 1.042 202 S CB 1.592 64.788 63.200 -0.007 0.000 1.043 202 S HN 0.038 nan 8.310 nan 0.000 0.489 203 P HA 0.104 nan 4.420 nan 0.000 0.265 203 P C -0.831 176.447 177.300 -0.036 0.000 1.187 203 P CA 0.188 63.270 63.100 -0.031 0.000 0.766 203 P CB 0.205 31.883 31.700 -0.037 0.000 0.820 204 I N 3.256 123.796 120.570 -0.051 0.000 2.337 204 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 204 I C 0.174 176.249 176.117 -0.070 0.000 1.046 204 I CA -0.577 60.691 61.300 -0.054 0.000 1.324 204 I CB 0.556 38.517 38.000 -0.065 0.000 1.409 204 I HN 0.053 nan 8.210 nan 0.000 0.494 205 V N 4.022 123.904 119.914 -0.053 0.000 2.483 205 V HA 0.612 4.732 4.120 -0.000 0.000 0.295 205 V C -0.320 175.749 176.094 -0.041 0.000 1.035 205 V CA -0.836 61.432 62.300 -0.054 0.000 0.896 205 V CB 1.583 33.383 31.823 -0.038 0.000 0.986 205 V HN 0.534 nan 8.190 nan 0.000 0.447 206 K N 2.269 122.644 120.400 -0.041 0.000 2.507 206 K HA 0.765 5.085 4.320 -0.000 0.000 0.252 206 K C -0.753 175.872 176.600 0.043 0.000 0.943 206 K CA -0.011 56.269 56.287 -0.011 0.000 0.808 206 K CB 2.188 34.666 32.500 -0.037 0.000 1.142 206 K HN 0.987 nan 8.250 nan 0.000 0.426 207 S N 1.949 117.692 115.700 0.072 0.000 2.709 207 S HA 0.824 5.294 4.470 -0.000 0.000 0.302 207 S C -1.407 173.318 174.600 0.209 0.000 1.127 207 S CA -0.903 57.360 58.200 0.105 0.000 0.905 207 S CB 1.079 64.296 63.200 0.027 0.000 1.151 207 S HN 0.482 nan 8.310 nan 0.000 0.510 208 F N -0.150 119.863 119.950 0.107 0.000 2.639 208 F HA 0.622 5.149 4.527 -0.000 0.000 0.326 208 F C -1.459 174.434 175.800 0.154 0.000 1.150 208 F CA -0.907 57.150 58.000 0.094 0.000 1.057 208 F CB 0.442 39.483 39.000 0.068 0.000 1.300 208 F HN 0.524 nan 8.300 nan 0.000 0.486 209 N N 3.189 121.942 118.700 0.088 0.000 2.479 209 N HA 0.416 5.156 4.740 -0.000 0.000 0.285 209 N C -0.284 175.329 175.510 0.172 0.000 1.075 209 N CA -0.648 52.418 53.050 0.028 0.000 0.967 209 N CB 1.374 39.881 38.487 0.033 0.000 1.137 209 N HN 0.856 nan 8.380 nan 0.000 0.472 210 R N 0.000 120.580 120.500 0.133 0.000 2.786 210 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 210 R CA 0.000 56.196 56.100 0.160 0.000 0.921 210 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535