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 2ez0_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAI MSAAPGDKVT MTcSASSSVS YIHWYQQKSG TSPKRWIYDT DATA SEQUENCE SKLTSGVPVR FSGSGSGTSY SLTINTMEAE DAATYYcQQW SSHPQTFGGG DATA SEQUENCE TKLEILRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR A 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 0.000 176.264 176.300 -0.060 0.000 2.045 1 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 1 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 2 I N 1.208 121.734 120.570 -0.074 0.000 2.668 2 I HA 0.001 4.171 4.170 -0.000 0.000 0.285 2 I C 1.048 177.125 176.117 -0.066 0.000 1.168 2 I CA -0.377 60.886 61.300 -0.062 0.000 1.424 2 I CB 0.949 38.904 38.000 -0.076 0.000 1.377 2 I HN 0.111 nan 8.210 nan 0.000 0.560 3 V N 8.306 128.195 119.914 -0.042 0.000 2.276 3 V HA 0.127 4.247 4.120 -0.000 0.000 0.249 3 V C 0.648 176.724 176.094 -0.030 0.000 1.160 3 V CA -0.374 61.904 62.300 -0.035 0.000 1.042 3 V CB -0.407 31.404 31.823 -0.020 0.000 1.224 3 V HN 0.402 nan 8.190 nan 0.000 0.496 4 L N 4.159 125.353 121.223 -0.047 0.000 2.360 4 L HA 0.356 4.695 4.340 -0.000 0.000 0.276 4 L C 0.511 177.377 176.870 -0.007 0.000 1.121 4 L CA 0.413 55.228 54.840 -0.041 0.000 0.845 4 L CB 0.761 42.770 42.059 -0.083 0.000 1.143 4 L HN 0.452 nan 8.230 nan 0.000 0.452 5 T N 3.234 117.800 114.554 0.020 0.000 2.892 5 T HA 0.232 4.582 4.350 -0.000 0.000 0.311 5 T C -0.431 174.319 174.700 0.082 0.000 1.033 5 T CA -0.675 61.452 62.100 0.045 0.000 0.991 5 T CB 1.048 69.940 68.868 0.039 0.000 0.981 5 T HN 0.459 nan 8.240 nan 0.000 0.457 6 Q N 1.990 121.858 119.800 0.113 0.000 2.293 6 Q HA 0.255 4.595 4.340 -0.000 0.000 0.263 6 Q C 1.159 177.251 176.000 0.154 0.000 1.002 6 Q CA -0.283 55.625 55.803 0.176 0.000 0.910 6 Q CB 1.272 30.159 28.738 0.248 0.000 1.185 6 Q HN 0.627 nan 8.270 nan 0.000 0.401 7 S N 3.735 119.529 115.700 0.155 0.000 2.534 7 S HA -0.064 4.406 4.470 -0.000 0.000 0.217 7 S C -1.449 173.217 174.600 0.111 0.000 1.097 7 S CA 0.419 58.691 58.200 0.120 0.000 1.288 7 S CB -0.758 62.510 63.200 0.113 0.000 1.109 7 S HN 0.537 nan 8.310 nan 0.000 0.398 8 P HA 0.187 nan 4.420 nan 0.000 0.262 8 P C -0.265 177.102 177.300 0.110 0.000 1.199 8 P CA 0.439 63.598 63.100 0.099 0.000 0.763 8 P CB 0.646 32.404 31.700 0.098 0.000 0.790 9 A N 4.658 127.529 122.820 0.086 0.000 1.897 9 A HA 0.052 4.372 4.320 -0.000 0.000 0.215 9 A C 0.844 178.477 177.584 0.082 0.000 1.181 9 A CA 1.267 53.354 52.037 0.084 0.000 0.620 9 A CB -0.299 18.734 19.000 0.054 0.000 0.821 9 A HN 0.540 nan 8.150 nan 0.000 0.443 10 I N -0.469 120.141 120.570 0.067 0.000 2.722 10 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 10 I C -0.753 175.405 176.117 0.069 0.000 1.161 10 I CA -0.538 60.800 61.300 0.063 0.000 1.032 10 I CB 2.205 40.225 38.000 0.035 0.000 1.244 10 I HN 0.504 nan 8.210 nan 0.000 0.421 11 M N 2.650 122.299 119.600 0.083 0.000 2.534 11 M HA 0.681 5.161 4.480 -0.000 0.000 0.280 11 M C -1.870 174.489 176.300 0.097 0.000 1.217 11 M CA -0.460 54.890 55.300 0.084 0.000 0.893 11 M CB 2.488 35.137 32.600 0.082 0.000 1.730 11 M HN 0.333 nan 8.290 nan 0.000 0.483 12 S N 1.144 116.903 115.700 0.098 0.000 2.538 12 S HA 0.991 5.460 4.470 -0.000 0.000 0.288 12 S C -1.250 173.399 174.600 0.082 0.000 1.108 12 S CA -0.603 57.664 58.200 0.113 0.000 0.971 12 S CB 2.013 65.317 63.200 0.173 0.000 1.041 12 S HN 1.004 nan 8.310 nan 0.000 0.483 13 A N 1.557 124.413 122.820 0.061 0.000 2.547 13 A HA 0.836 5.155 4.320 -0.000 0.000 0.297 13 A C -0.628 176.963 177.584 0.012 0.000 1.056 13 A CA -0.682 51.375 52.037 0.032 0.000 0.688 13 A CB 1.000 20.011 19.000 0.019 0.000 1.282 13 A HN 1.135 nan 8.150 nan 0.000 0.400 14 A N 3.224 126.042 122.820 -0.003 0.000 2.454 14 A HA 0.633 4.952 4.320 -0.000 0.000 0.260 14 A C -2.275 175.296 177.584 -0.022 0.000 1.106 14 A CA -1.040 50.984 52.037 -0.022 0.000 0.780 14 A CB -0.726 18.258 19.000 -0.027 0.000 1.044 14 A HN 0.555 nan 8.150 nan 0.000 0.498 15 P HA 0.064 nan 4.420 nan 0.000 0.269 15 P C 1.177 178.461 177.300 -0.027 0.000 1.185 15 P CA 2.167 65.254 63.100 -0.022 0.000 0.769 15 P CB 0.359 32.047 31.700 -0.019 0.000 0.809 16 G N -0.005 108.776 108.800 -0.032 0.000 2.184 16 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.264 16 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.264 16 G C 0.189 175.065 174.900 -0.040 0.000 0.975 16 G CA 0.247 45.326 45.100 -0.035 0.000 0.642 16 G HN 0.656 nan 8.290 nan 0.000 0.536 17 D N 0.074 120.449 120.400 -0.041 0.000 2.340 17 D HA 0.513 5.153 4.640 -0.000 0.000 0.251 17 D C 0.206 176.470 176.300 -0.060 0.000 1.080 17 D CA -0.476 53.500 54.000 -0.040 0.000 0.971 17 D CB 0.859 41.642 40.800 -0.028 0.000 1.137 17 D HN 0.161 nan 8.370 nan 0.000 0.475 18 K N 1.563 121.929 120.400 -0.057 0.000 2.263 18 K HA 0.426 4.746 4.320 -0.000 0.000 0.272 18 K C -1.229 175.329 176.600 -0.070 0.000 1.033 18 K CA -0.661 55.581 56.287 -0.076 0.000 0.884 18 K CB 1.068 33.529 32.500 -0.066 0.000 1.107 18 K HN 0.157 nan 8.250 nan 0.000 0.460 19 V N 3.778 123.633 119.914 -0.097 0.000 2.628 19 V HA 0.574 4.694 4.120 -0.000 0.000 0.306 19 V C -1.219 174.814 176.094 -0.102 0.000 1.045 19 V CA -0.135 62.119 62.300 -0.078 0.000 0.905 19 V CB 2.222 34.007 31.823 -0.064 0.000 0.997 19 V HN 0.887 nan 8.190 nan 0.000 0.436 20 T N 7.751 122.267 114.554 -0.062 0.000 2.928 20 T HA 0.548 4.898 4.350 -0.000 0.000 0.296 20 T C -0.590 174.102 174.700 -0.012 0.000 1.000 20 T CA -0.488 61.575 62.100 -0.063 0.000 0.989 20 T CB 1.321 70.163 68.868 -0.043 0.000 1.005 20 T HN 0.808 nan 8.240 nan 0.000 0.442 21 M N 0.932 120.523 119.600 -0.014 0.000 2.383 21 M HA 0.700 5.180 4.480 -0.000 0.000 0.325 21 M C -0.655 175.748 176.300 0.172 0.000 1.092 21 M CA -0.734 54.617 55.300 0.086 0.000 0.961 21 M CB 1.614 34.290 32.600 0.126 0.000 1.672 21 M HN 0.297 nan 8.290 nan 0.000 0.438 22 T N 1.141 115.821 114.554 0.210 0.000 2.881 22 T HA 0.514 4.864 4.350 -0.000 0.000 0.278 22 T C -0.757 174.145 174.700 0.337 0.000 0.982 22 T CA -0.537 61.716 62.100 0.255 0.000 0.989 22 T CB 1.452 70.419 68.868 0.165 0.000 1.058 22 T HN 0.869 nan 8.240 nan 0.000 0.529 23 c N 2.379 121.166 118.600 0.312 0.000 3.220 23 c HA 0.529 5.099 4.570 -0.000 0.000 0.352 23 c C -0.321 173.868 174.090 0.164 0.000 1.031 23 c CA -0.625 55.834 56.329 0.217 0.000 1.338 23 c CB -1.050 41.541 42.510 0.134 0.000 1.763 23 c HN 0.826 nan 8.230 nan 0.000 0.548 24 S N 3.064 118.838 115.700 0.124 0.000 2.554 24 S HA 0.791 5.261 4.470 -0.000 0.000 0.278 24 S C 0.278 174.916 174.600 0.063 0.000 1.242 24 S CA -0.134 58.129 58.200 0.105 0.000 1.051 24 S CB 1.526 64.776 63.200 0.083 0.000 0.986 24 S HN 1.207 nan 8.310 nan 0.000 0.502 25 A N 1.639 124.499 122.820 0.066 0.000 2.324 25 A HA 0.588 4.908 4.320 -0.000 0.000 0.330 25 A C 1.228 178.829 177.584 0.028 0.000 1.165 25 A CA -0.481 51.572 52.037 0.026 0.000 0.813 25 A CB 0.631 19.643 19.000 0.020 0.000 1.197 25 A HN 0.871 nan 8.150 nan 0.000 0.484 26 S N 1.714 117.421 115.700 0.011 0.000 2.368 26 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 26 S C 1.230 175.839 174.600 0.016 0.000 1.030 26 S CA 1.852 60.059 58.200 0.011 0.000 0.999 26 S CB -0.339 62.862 63.200 0.001 0.000 0.844 26 S HN 0.646 nan 8.310 nan 0.000 0.459 27 S N 0.102 115.811 115.700 0.014 0.000 4.093 27 S HA 0.603 5.073 4.470 -0.000 0.000 0.213 27 S C -0.133 174.487 174.600 0.034 0.000 1.039 27 S CA -0.610 57.602 58.200 0.021 0.000 1.687 27 S CB 0.601 63.810 63.200 0.015 0.000 0.882 27 S HN 0.363 nan 8.310 nan 0.000 0.701 28 S N 1.124 116.845 115.700 0.036 0.000 2.478 28 S HA 0.695 5.165 4.470 -0.000 0.000 0.312 28 S C -0.665 173.968 174.600 0.055 0.000 1.094 28 S CA -0.642 57.592 58.200 0.056 0.000 1.081 28 S CB 0.544 63.776 63.200 0.053 0.000 1.007 28 S HN 0.517 nan 8.310 nan 0.000 0.475 29 V N 1.978 121.938 119.914 0.076 0.000 3.158 29 V HA 1.045 5.165 4.120 -0.000 0.000 0.315 29 V C -0.666 175.483 176.094 0.092 0.000 1.148 29 V CA -0.956 61.357 62.300 0.022 0.000 1.042 29 V CB 1.691 33.440 31.823 -0.124 0.000 1.101 29 V HN 0.908 nan 8.190 nan 0.000 0.448 30 S N -1.042 114.670 115.700 0.020 0.000 2.548 30 S HA 0.666 5.136 4.470 -0.000 0.000 0.278 30 S C -1.183 173.444 174.600 0.045 0.000 1.150 30 S CA -0.591 57.653 58.200 0.075 0.000 0.907 30 S CB 0.603 63.909 63.200 0.177 0.000 1.108 30 S HN 1.677 nan 8.310 nan 0.000 0.459 31 Y N 0.501 120.822 120.300 0.035 0.000 3.091 31 Y HA -0.167 4.383 4.550 -0.000 0.000 0.189 31 Y C 0.330 176.060 175.900 -0.282 0.000 1.520 31 Y CA -0.276 57.816 58.100 -0.013 0.000 1.121 31 Y CB -1.853 36.628 38.460 0.035 0.000 1.411 31 Y HN 0.690 nan 8.280 nan 0.000 0.459 32 I N 0.933 121.280 120.570 -0.372 0.000 3.060 32 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 32 I C 1.062 177.017 176.117 -0.270 0.000 1.190 32 I CA -0.117 60.853 61.300 -0.550 0.000 1.363 32 I CB 0.264 37.793 38.000 -0.785 0.000 1.396 32 I HN 0.311 nan 8.210 nan 0.000 0.607 33 H N 1.366 120.306 119.070 -0.217 0.000 2.834 33 H HA 0.491 5.047 4.556 -0.000 0.000 0.369 33 H C -1.393 173.763 175.328 -0.288 0.000 1.174 33 H CA -0.814 55.176 56.048 -0.097 0.000 1.165 33 H CB 1.402 31.142 29.762 -0.036 0.000 1.820 33 H HN 0.476 nan 8.280 nan 0.000 0.558 34 W N 0.737 122.094 121.300 0.094 0.000 2.998 34 W HA 0.467 5.128 4.660 0.001 0.000 0.335 34 W C -1.279 175.264 176.519 0.041 0.000 1.110 34 W CA -0.550 56.908 57.345 0.189 0.000 1.230 34 W CB 1.185 30.805 29.460 0.267 0.000 1.405 34 W HN 0.335 nan 8.180 nan 0.000 0.493 35 Y N 1.270 121.925 120.300 0.593 0.000 2.446 35 Y HA 0.397 4.947 4.550 -0.000 0.000 0.345 35 Y C 0.007 176.025 175.900 0.196 0.000 0.984 35 Y CA -1.383 56.946 58.100 0.381 0.000 1.058 35 Y CB 2.087 40.750 38.460 0.338 0.000 1.220 35 Y HN 0.321 nan 8.280 nan 0.000 0.455 36 Q N 3.021 122.853 119.800 0.053 0.000 2.271 36 Q HA 0.376 4.716 4.340 -0.000 0.000 0.258 36 Q C -1.345 174.423 176.000 -0.387 0.000 0.936 36 Q CA -0.781 54.792 55.803 -0.382 0.000 0.909 36 Q CB 1.524 29.664 28.738 -0.997 0.000 1.253 36 Q HN 0.814 nan 8.270 nan 0.000 0.440 37 Q N 3.906 123.398 119.800 -0.514 0.000 2.337 37 Q HA 0.316 4.656 4.340 -0.000 0.000 0.264 37 Q C -1.477 174.299 176.000 -0.373 0.000 1.007 37 Q CA -0.480 55.095 55.803 -0.381 0.000 0.727 37 Q CB 1.265 29.784 28.738 -0.366 0.000 1.256 37 Q HN 0.523 nan 8.270 nan 0.000 0.467 38 K N 1.378 121.610 120.400 -0.280 0.000 2.144 38 K HA 0.369 4.689 4.320 -0.000 0.000 0.270 38 K C -0.180 176.333 176.600 -0.145 0.000 1.005 38 K CA -0.527 55.633 56.287 -0.211 0.000 0.932 38 K CB 1.254 33.654 32.500 -0.167 0.000 1.021 38 K HN 0.514 nan 8.250 nan 0.000 0.462 39 S N 0.831 116.465 115.700 -0.111 0.000 2.573 39 S HA 0.059 4.529 4.470 -0.000 0.000 0.297 39 S C 1.299 175.863 174.600 -0.059 0.000 1.280 39 S CA 0.920 59.076 58.200 -0.073 0.000 1.061 39 S CB 0.216 63.387 63.200 -0.049 0.000 0.812 39 S HN 0.952 nan 8.310 nan 0.000 0.500 40 G N 2.261 111.033 108.800 -0.047 0.000 2.184 40 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 40 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 40 G C 0.156 175.033 174.900 -0.039 0.000 0.975 40 G CA 0.385 45.463 45.100 -0.037 0.000 0.642 40 G HN 1.146 nan 8.290 nan 0.000 0.536 41 T N -1.093 113.429 114.554 -0.053 0.000 2.893 41 T HA 0.744 5.094 4.350 -0.000 0.000 0.291 41 T C 0.304 174.973 174.700 -0.052 0.000 1.028 41 T CA 0.294 62.364 62.100 -0.049 0.000 0.995 41 T CB 1.942 70.777 68.868 -0.056 0.000 1.051 41 T HN 1.352 nan 8.240 nan 0.000 0.470 42 S N 1.598 117.278 115.700 -0.034 0.000 2.584 42 S HA 0.399 4.869 4.470 -0.000 0.000 0.270 42 S C -2.533 172.050 174.600 -0.027 0.000 1.346 42 S CA -0.947 57.235 58.200 -0.030 0.000 1.018 42 S CB -0.683 62.509 63.200 -0.014 0.000 0.899 42 S HN 0.581 nan 8.310 nan 0.000 0.542 43 P HA 0.294 nan 4.420 nan 0.000 0.267 43 P C -0.759 176.596 177.300 0.091 0.000 1.201 43 P CA -0.093 63.019 63.100 0.020 0.000 0.775 43 P CB 0.318 32.031 31.700 0.022 0.000 0.854 44 K N 1.414 121.891 120.400 0.128 0.000 2.397 44 K HA 0.333 4.653 4.320 -0.000 0.000 0.253 44 K C -0.521 176.280 176.600 0.335 0.000 0.932 44 K CA -0.817 55.577 56.287 0.178 0.000 0.795 44 K CB 1.167 33.693 32.500 0.042 0.000 1.159 44 K HN 0.161 nan 8.250 nan 0.000 0.424 45 R N 3.749 124.461 120.500 0.353 0.000 2.399 45 R HA 0.009 4.349 4.340 -0.000 0.000 0.324 45 R C 0.106 176.634 176.300 0.381 0.000 1.030 45 R CA 0.364 56.607 56.100 0.238 0.000 0.984 45 R CB 0.203 30.567 30.300 0.106 0.000 0.961 45 R HN 0.781 nan 8.270 nan 0.000 0.433 46 W N 4.396 125.701 121.300 0.008 0.000 2.816 46 W HA 0.173 4.832 4.660 -0.001 0.000 0.302 46 W C 0.207 176.758 176.519 0.054 0.000 1.063 46 W CA -0.106 57.241 57.345 0.002 0.000 1.644 46 W CB 0.338 29.802 29.460 0.007 0.000 1.201 46 W HN 0.390 nan 8.180 nan 0.000 0.506 47 I N 0.164 120.955 120.570 0.367 0.000 2.648 47 I HA 0.286 4.456 4.170 -0.000 0.000 0.304 47 I C -0.867 175.504 176.117 0.424 0.000 1.009 47 I CA -1.103 60.369 61.300 0.288 0.000 1.114 47 I CB 1.839 39.995 38.000 0.259 0.000 1.293 47 I HN 0.027 nan 8.210 nan 0.000 0.449 48 Y N 0.712 121.126 120.300 0.189 0.000 2.638 48 Y HA 0.417 4.967 4.550 0.000 0.000 0.335 48 Y C -0.536 175.563 175.900 0.331 0.000 1.155 48 Y CA -1.420 56.807 58.100 0.212 0.000 1.046 48 Y CB 0.946 39.302 38.460 -0.173 0.000 1.303 48 Y HN 0.572 nan 8.280 nan 0.000 0.460 49 D N 1.630 122.451 120.400 0.702 0.000 2.708 49 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 49 D C 0.474 176.968 176.300 0.324 0.000 1.146 49 D CA 1.924 56.253 54.000 0.548 0.000 0.662 49 D CB -1.461 39.600 40.800 0.434 0.000 1.059 49 D HN 0.958 nan 8.370 nan 0.000 0.428 50 T N -2.697 112.033 114.554 0.293 0.000 7.714 50 T HA -0.289 4.061 4.350 -0.000 0.000 0.312 50 T C 0.711 175.537 174.700 0.210 0.000 1.937 50 T CA 2.024 64.294 62.100 0.283 0.000 2.886 50 T CB -1.470 67.538 68.868 0.235 0.000 2.426 50 T HN 0.923 nan 8.240 nan 0.000 1.226 51 S N -2.347 113.417 115.700 0.106 0.000 3.868 51 S HA 0.177 4.646 4.470 -0.000 0.000 0.115 51 S C -0.685 173.846 174.600 -0.116 0.000 0.838 51 S CA -0.856 57.357 58.200 0.021 0.000 0.958 51 S CB -0.086 63.126 63.200 0.020 0.000 1.035 51 S HN 0.447 nan 8.310 nan 0.000 0.700 52 K N 2.578 122.793 120.400 -0.308 0.000 2.299 52 K HA 0.467 4.787 4.320 -0.000 0.000 0.268 52 K C -0.104 176.278 176.600 -0.364 0.000 1.075 52 K CA -0.498 55.490 56.287 -0.498 0.000 0.936 52 K CB 0.959 32.799 32.500 -1.100 0.000 1.228 52 K HN 0.401 nan 8.250 nan 0.000 0.454 53 L N 2.161 123.273 121.223 -0.184 0.000 2.506 53 L HA 0.019 4.358 4.340 -0.000 0.000 0.281 53 L C 0.673 177.503 176.870 -0.067 0.000 1.228 53 L CA 0.488 55.230 54.840 -0.163 0.000 0.850 53 L CB -0.035 41.909 42.059 -0.192 0.000 1.110 53 L HN 0.556 nan 8.230 nan 0.000 0.496 54 T N 0.997 115.508 114.554 -0.072 0.000 2.909 54 T HA 0.023 4.373 4.350 -0.000 0.000 0.289 54 T C 0.471 175.128 174.700 -0.071 0.000 1.005 54 T CA -0.449 61.672 62.100 0.035 0.000 1.084 54 T CB 1.329 70.221 68.868 0.040 0.000 0.975 54 T HN 0.658 nan 8.240 nan 0.000 0.509 55 S N 1.692 117.385 115.700 -0.011 0.000 3.205 55 S HA 0.225 4.695 4.470 -0.000 0.000 0.381 55 S C 1.455 176.017 174.600 -0.063 0.000 1.122 55 S CA 0.931 59.113 58.200 -0.030 0.000 1.485 55 S CB -1.318 61.880 63.200 -0.004 0.000 1.058 55 S HN 1.165 nan 8.310 nan 0.000 0.570 56 G N 3.178 111.915 108.800 -0.105 0.000 2.481 56 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.200 56 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.200 56 G C 0.040 174.796 174.900 -0.239 0.000 1.012 56 G CA -0.267 44.765 45.100 -0.113 0.000 0.676 56 G HN 0.971 nan 8.290 nan 0.000 0.488 57 V N 3.732 123.371 119.914 -0.458 0.000 2.557 57 V HA 0.291 4.411 4.120 -0.000 0.000 0.301 57 V C -1.279 174.586 176.094 -0.382 0.000 1.026 57 V CA -0.375 61.436 62.300 -0.816 0.000 1.137 57 V CB 0.668 31.758 31.823 -1.221 0.000 0.917 57 V HN 0.231 nan 8.190 nan 0.000 0.484 58 P HA 0.000 nan 4.420 nan 0.000 0.265 58 P C 0.756 178.078 177.300 0.035 0.000 1.187 58 P CA 0.037 63.145 63.100 0.013 0.000 0.766 58 P CB 0.429 32.240 31.700 0.186 0.000 0.820 59 V N 3.334 123.251 119.914 0.006 0.000 3.488 59 V HA -0.117 4.003 4.120 -0.000 0.000 0.273 59 V C 2.227 178.323 176.094 0.003 0.000 1.209 59 V CA 1.115 63.409 62.300 -0.009 0.000 1.179 59 V CB -1.432 30.376 31.823 -0.024 0.000 0.842 59 V HN 0.594 nan 8.190 nan 0.000 0.515 60 R N 0.007 120.534 120.500 0.045 0.000 2.092 60 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 60 R C 0.553 176.747 176.300 -0.177 0.000 1.119 60 R CA 0.849 56.917 56.100 -0.054 0.000 0.970 60 R CB 0.022 30.300 30.300 -0.037 0.000 0.864 60 R HN 0.420 nan 8.270 nan 0.000 0.440 61 F N 0.646 120.523 119.950 -0.123 0.000 2.399 61 F HA 0.152 4.680 4.527 0.000 0.000 0.342 61 F C 0.389 176.085 175.800 -0.174 0.000 1.106 61 F CA -0.044 57.858 58.000 -0.163 0.000 1.196 61 F CB 1.543 40.408 39.000 -0.224 0.000 1.163 61 F HN -0.032 nan 8.300 nan 0.000 0.547 62 S N 1.086 116.756 115.700 -0.049 0.000 2.548 62 S HA 0.819 5.289 4.470 -0.000 0.000 0.276 62 S C -0.587 173.955 174.600 -0.097 0.000 1.129 62 S CA -0.821 57.337 58.200 -0.070 0.000 0.931 62 S CB 1.406 64.556 63.200 -0.083 0.000 1.068 62 S HN 0.924 nan 8.310 nan 0.000 0.480 63 G N 0.460 109.230 108.800 -0.050 0.000 2.461 63 G HA2 0.768 4.728 3.960 -0.000 0.000 0.329 63 G HA3 0.768 4.728 3.960 -0.000 0.000 0.329 63 G C -0.521 174.417 174.900 0.062 0.000 1.170 63 G CA -0.506 44.599 45.100 0.009 0.000 0.935 63 G HN 1.294 nan 8.290 nan 0.000 0.492 64 S N -1.595 114.202 115.700 0.160 0.000 2.669 64 S HA 0.788 5.258 4.470 -0.000 0.000 0.266 64 S C -0.154 174.530 174.600 0.139 0.000 1.149 64 S CA 0.988 59.249 58.200 0.102 0.000 0.842 64 S CB 0.881 64.094 63.200 0.022 0.000 1.160 64 S HN 2.692 nan 8.310 nan 0.000 0.487 65 G N 0.514 109.253 108.800 -0.100 0.000 2.373 65 G HA2 0.451 4.411 3.960 -0.000 0.000 0.634 65 G HA3 0.451 4.411 3.960 -0.000 0.000 0.634 65 G C -0.662 173.718 174.900 -0.867 0.000 1.267 65 G CA 0.419 45.235 45.100 -0.474 0.000 1.008 65 G HN 2.332 nan 8.290 nan 0.000 0.497 66 S N -1.943 112.890 115.700 -1.446 0.000 2.602 66 S HA 0.655 5.125 4.470 -0.000 0.000 0.301 66 S C 1.350 175.655 174.600 -0.492 0.000 1.091 66 S CA 0.680 58.367 58.200 -0.856 0.000 0.895 66 S CB 1.101 64.081 63.200 -0.367 0.000 1.090 66 S HN 2.987 nan 8.310 nan 0.000 0.449 67 G N 2.853 111.616 108.800 -0.063 0.000 4.217 67 G HA2 -0.490 3.470 3.960 -0.000 0.000 0.366 67 G HA3 -0.490 3.470 3.960 -0.000 0.000 0.366 67 G C 1.283 176.312 174.900 0.215 0.000 1.707 67 G CA 2.248 47.424 45.100 0.128 0.000 1.697 67 G HN 1.972 nan 8.290 nan 0.000 0.855 68 T N -0.825 113.784 114.554 0.092 0.000 3.031 68 T HA 0.417 4.767 4.350 -0.000 0.000 0.254 68 T C 0.973 175.757 174.700 0.140 0.000 1.060 68 T CA 1.841 64.003 62.100 0.104 0.000 1.135 68 T CB -0.196 68.700 68.868 0.046 0.000 0.896 68 T HN 1.226 nan 8.240 nan 0.000 0.472 69 S N -0.048 115.698 115.700 0.076 0.000 2.571 69 S HA 0.693 5.162 4.470 -0.000 0.000 0.284 69 S C -1.884 172.723 174.600 0.011 0.000 1.128 69 S CA -0.743 57.526 58.200 0.115 0.000 0.970 69 S CB 0.787 64.015 63.200 0.047 0.000 1.039 69 S HN 0.293 nan 8.310 nan 0.000 0.485 70 Y N 1.419 121.772 120.300 0.088 0.000 2.662 70 Y HA 0.805 5.355 4.550 0.000 0.000 0.335 70 Y C 0.516 176.576 175.900 0.267 0.000 1.066 70 Y CA -0.512 57.681 58.100 0.155 0.000 1.116 70 Y CB 2.078 40.632 38.460 0.157 0.000 1.308 70 Y HN 0.863 nan 8.280 nan 0.000 0.502 71 S N 0.660 116.665 115.700 0.509 0.000 2.588 71 S HA 0.761 5.231 4.470 -0.000 0.000 0.269 71 S C -2.150 172.555 174.600 0.174 0.000 1.157 71 S CA -0.867 57.559 58.200 0.376 0.000 0.824 71 S CB 1.674 64.964 63.200 0.150 0.000 1.126 71 S HN 0.860 nan 8.310 nan 0.000 0.464 72 L N 1.042 122.103 121.223 -0.270 0.000 2.401 72 L HA 0.899 5.239 4.340 -0.000 0.000 0.266 72 L C -1.352 175.287 176.870 -0.384 0.000 0.991 72 L CA -0.032 54.409 54.840 -0.666 0.000 0.818 72 L CB 2.170 43.213 42.059 -1.692 0.000 1.321 72 L HN 0.970 nan 8.230 nan 0.000 0.413 73 T N 4.844 119.214 114.554 -0.306 0.000 2.903 73 T HA 0.598 4.948 4.350 -0.000 0.000 0.299 73 T C -0.753 173.740 174.700 -0.345 0.000 1.093 73 T CA -0.365 61.579 62.100 -0.260 0.000 1.002 73 T CB 1.803 70.569 68.868 -0.170 0.000 1.127 73 T HN 0.445 nan 8.240 nan 0.000 0.488 74 I N 2.603 122.947 120.570 -0.378 0.000 2.448 74 I HA 0.307 4.477 4.170 -0.000 0.000 0.281 74 I C -0.208 175.725 176.117 -0.306 0.000 1.027 74 I CA -0.841 60.148 61.300 -0.520 0.000 1.111 74 I CB 1.249 38.847 38.000 -0.670 0.000 1.236 74 I HN 0.434 nan 8.210 nan 0.000 0.452 75 N N 4.822 123.373 118.700 -0.249 0.000 2.399 75 N HA 0.091 4.830 4.740 -0.000 0.000 0.259 75 N C -0.395 175.027 175.510 -0.146 0.000 1.160 75 N CA 0.720 53.676 53.050 -0.157 0.000 0.946 75 N CB 0.616 39.032 38.487 -0.119 0.000 1.156 75 N HN 0.637 nan 8.380 nan 0.000 0.489 76 T N 1.437 115.920 114.554 -0.119 0.000 2.626 76 T HA -0.220 4.130 4.350 -0.000 0.000 0.494 76 T C 0.280 174.910 174.700 -0.116 0.000 0.803 76 T CA 0.436 62.481 62.100 -0.092 0.000 2.618 76 T CB -1.150 67.678 68.868 -0.067 0.000 1.693 76 T HN 0.661 nan 8.240 nan 0.000 0.539 77 M N 2.387 121.916 119.600 -0.118 0.000 2.242 77 M HA 0.646 5.126 4.480 -0.000 0.000 0.344 77 M C 0.209 176.484 176.300 -0.041 0.000 1.140 77 M CA 0.005 55.234 55.300 -0.118 0.000 1.160 77 M CB 0.853 33.396 32.600 -0.095 0.000 1.491 77 M HN 0.199 nan 8.290 nan 0.000 0.459 78 E N 1.959 122.162 120.200 0.005 0.000 2.259 78 E HA 0.483 4.833 4.350 -0.000 0.000 0.257 78 E C 0.601 177.230 176.600 0.049 0.000 0.998 78 E CA -0.037 56.383 56.400 0.032 0.000 0.866 78 E CB 1.440 31.177 29.700 0.063 0.000 1.220 78 E HN 0.865 nan 8.360 nan 0.000 0.415 79 A N 0.696 123.537 122.820 0.035 0.000 1.930 79 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 79 A C 1.399 179.014 177.584 0.052 0.000 1.175 79 A CA 1.773 53.826 52.037 0.027 0.000 0.627 79 A CB -0.660 18.342 19.000 0.003 0.000 0.815 79 A HN 0.644 nan 8.150 nan 0.000 0.443 80 E N -0.269 119.976 120.200 0.074 0.000 2.405 80 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 80 E C -0.305 176.390 176.600 0.158 0.000 1.149 80 E CA 0.645 57.100 56.400 0.093 0.000 0.933 80 E CB -0.132 29.628 29.700 0.100 0.000 1.028 80 E HN 0.410 nan 8.360 nan 0.000 0.487 81 D N 0.854 121.366 120.400 0.187 0.000 2.398 81 D HA 0.133 4.773 4.640 -0.000 0.000 0.210 81 D C 0.116 176.556 176.300 0.234 0.000 1.094 81 D CA 0.016 54.212 54.000 0.326 0.000 0.839 81 D CB 0.597 41.605 40.800 0.346 0.000 0.963 81 D HN 0.327 nan 8.370 nan 0.000 0.506 82 A N 0.920 123.799 122.820 0.098 0.000 2.491 82 A HA 0.542 4.862 4.320 -0.000 0.000 0.261 82 A C 0.480 178.019 177.584 -0.075 0.000 1.101 82 A CA 0.502 52.556 52.037 0.029 0.000 0.772 82 A CB 0.087 19.089 19.000 0.004 0.000 1.043 82 A HN 0.216 nan 8.150 nan 0.000 0.501 83 A N 2.099 124.812 122.820 -0.178 0.000 2.375 83 A HA 0.705 5.025 4.320 -0.000 0.000 0.299 83 A C -0.409 176.856 177.584 -0.532 0.000 1.044 83 A CA -0.251 51.549 52.037 -0.396 0.000 0.585 83 A CB 0.094 18.741 19.000 -0.589 0.000 1.438 83 A HN 0.989 nan 8.150 nan 0.000 0.574 84 T N 1.158 115.308 114.554 -0.674 0.000 2.815 84 T HA 0.608 4.958 4.350 -0.000 0.000 0.289 84 T C -1.453 172.744 174.700 -0.839 0.000 1.000 84 T CA 0.196 61.929 62.100 -0.611 0.000 0.958 84 T CB 0.215 68.783 68.868 -0.500 0.000 0.944 84 T HN 0.365 nan 8.240 nan 0.000 0.442 85 Y N 2.021 122.235 120.300 -0.144 0.000 2.320 85 Y HA 0.423 4.973 4.550 -0.000 0.000 0.334 85 Y C -0.036 176.013 175.900 0.248 0.000 1.055 85 Y CA -0.891 57.236 58.100 0.046 0.000 1.143 85 Y CB 0.954 39.538 38.460 0.207 0.000 1.193 85 Y HN 0.610 nan 8.280 nan 0.000 0.477 86 Y N 2.958 123.559 120.300 0.502 0.000 2.345 86 Y HA 0.366 4.916 4.550 0.000 0.000 0.331 86 Y C 0.088 176.245 175.900 0.429 0.000 0.959 86 Y CA -1.366 56.975 58.100 0.402 0.000 1.204 86 Y CB 1.049 39.671 38.460 0.269 0.000 1.135 86 Y HN 0.704 nan 8.280 nan 0.000 0.477 87 c N 3.161 121.909 118.600 0.247 0.000 2.463 87 c HA 0.595 5.165 4.570 -0.000 0.000 0.380 87 c C -0.299 173.738 174.090 -0.089 0.000 1.264 87 c CA -0.383 55.696 56.329 -0.417 0.000 2.161 87 c CB 0.959 42.793 42.510 -1.126 0.000 2.515 87 c HN 0.835 nan 8.230 nan 0.000 0.565 88 Q N 2.312 122.042 119.800 -0.118 0.000 2.345 88 Q HA 0.561 4.901 4.340 -0.000 0.000 0.275 88 Q C -1.424 174.417 176.000 -0.265 0.000 1.063 88 Q CA -0.056 55.658 55.803 -0.149 0.000 0.819 88 Q CB 2.466 31.173 28.738 -0.052 0.000 1.356 88 Q HN 1.021 nan 8.270 nan 0.000 0.418 89 Q N 1.601 121.214 119.800 -0.313 0.000 2.458 89 Q HA 0.613 4.953 4.340 -0.000 0.000 0.282 89 Q C -1.121 174.806 176.000 -0.121 0.000 1.106 89 Q CA -0.539 55.104 55.803 -0.266 0.000 0.814 89 Q CB 1.617 30.200 28.738 -0.259 0.000 1.425 89 Q HN 0.694 nan 8.270 nan 0.000 0.437 90 W N 1.608 122.759 121.300 -0.248 0.000 0.653 90 W HA 0.247 4.906 4.660 -0.002 0.000 0.224 90 W C -0.224 176.239 176.519 -0.094 0.000 0.719 90 W CA 0.030 57.274 57.345 -0.168 0.000 1.224 90 W CB 0.436 29.821 29.460 -0.124 0.000 0.832 90 W HN 0.903 nan 8.180 nan 0.000 0.397 91 S N -0.204 115.576 115.700 0.134 0.000 2.558 91 S HA 0.285 4.755 4.470 -0.000 0.000 0.217 91 S C 0.396 175.068 174.600 0.120 0.000 0.975 91 S CA 0.357 58.616 58.200 0.099 0.000 0.912 91 S CB 0.243 63.480 63.200 0.061 0.000 0.776 91 S HN -0.032 nan 8.310 nan 0.000 0.526 92 S N 0.597 116.386 115.700 0.147 0.000 2.614 92 S HA 0.357 4.827 4.470 -0.000 0.000 0.275 92 S C -1.163 173.532 174.600 0.159 0.000 1.161 92 S CA -0.792 57.488 58.200 0.133 0.000 0.969 92 S CB 1.107 64.342 63.200 0.058 0.000 1.059 92 S HN 0.580 nan 8.310 nan 0.000 0.482 93 H N 3.989 123.132 119.070 0.122 0.000 2.582 93 H HA 0.485 5.042 4.556 0.001 0.000 0.345 93 H C -2.101 173.213 175.328 -0.023 0.000 1.104 93 H CA -0.772 55.321 56.048 0.075 0.000 1.390 93 H CB 0.718 30.570 29.762 0.149 0.000 1.461 93 H HN 0.325 nan 8.280 nan 0.000 0.551 94 P HA 0.094 nan 4.420 nan 0.000 0.287 94 P C -0.971 175.914 177.300 -0.692 0.000 1.270 94 P CA -0.926 61.699 63.100 -0.793 0.000 0.844 94 P CB 1.433 32.849 31.700 -0.475 0.000 1.068 95 Q N 1.357 120.457 119.800 -1.166 0.000 2.539 95 Q HA 0.187 4.527 4.340 -0.000 0.000 0.268 95 Q C -0.370 175.244 176.000 -0.644 0.000 1.109 95 Q CA 0.519 55.741 55.803 -0.968 0.000 0.968 95 Q CB -0.857 27.030 28.738 -1.418 0.000 1.309 95 Q HN 0.623 nan 8.270 nan 0.000 0.497 96 T N -1.811 112.405 114.554 -0.563 0.000 2.932 96 T HA 0.682 5.032 4.350 -0.000 0.000 0.318 96 T C -0.890 173.519 174.700 -0.485 0.000 1.265 96 T CA -0.800 61.052 62.100 -0.414 0.000 1.036 96 T CB 0.621 69.346 68.868 -0.240 0.000 1.209 96 T HN 0.392 nan 8.240 nan 0.000 0.484 97 F N 0.491 120.328 119.950 -0.190 0.000 2.497 97 F HA 0.773 5.300 4.527 -0.001 0.000 0.331 97 F C 1.295 176.995 175.800 -0.168 0.000 1.060 97 F CA -0.397 57.494 58.000 -0.182 0.000 0.989 97 F CB 1.544 40.384 39.000 -0.267 0.000 1.245 97 F HN 1.025 nan 8.300 nan 0.000 0.486 98 G N -0.335 108.510 108.800 0.075 0.000 2.557 98 G HA2 0.406 4.366 3.960 -0.000 0.000 0.292 98 G HA3 0.406 4.366 3.960 -0.000 0.000 0.292 98 G C 0.892 175.792 174.900 0.001 0.000 1.237 98 G CA -0.341 44.779 45.100 0.033 0.000 0.978 98 G HN 0.902 nan 8.290 nan 0.000 0.498 99 G N -1.428 107.397 108.800 0.042 0.000 2.598 99 G HA2 0.445 4.405 3.960 -0.000 0.000 0.215 99 G HA3 0.445 4.405 3.960 -0.000 0.000 0.215 99 G C 1.041 176.024 174.900 0.139 0.000 1.131 99 G CA 1.014 46.136 45.100 0.036 0.000 0.785 99 G HN 1.979 nan 8.290 nan 0.000 0.539 100 G N -1.753 107.224 108.800 0.295 0.000 2.716 100 G HA2 0.114 4.074 3.960 -0.000 0.000 0.686 100 G HA3 0.114 4.074 3.960 -0.000 0.000 0.686 100 G C -0.513 174.590 174.900 0.337 0.000 1.337 100 G CA -0.311 45.132 45.100 0.571 0.000 0.829 100 G HN 0.671 nan 8.290 nan 0.000 0.599 101 T N 1.600 116.334 114.554 0.300 0.000 2.881 101 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 101 T C -0.007 174.774 174.700 0.135 0.000 1.000 101 T CA -0.636 61.599 62.100 0.225 0.000 0.978 101 T CB 1.852 70.892 68.868 0.286 0.000 0.997 101 T HN 0.702 nan 8.240 nan 0.000 0.443 102 K N 3.312 123.768 120.400 0.093 0.000 2.293 102 K HA 0.506 4.826 4.320 -0.000 0.000 0.267 102 K C -0.951 175.693 176.600 0.073 0.000 1.010 102 K CA -0.793 55.514 56.287 0.032 0.000 0.875 102 K CB 0.673 33.186 32.500 0.022 0.000 1.106 102 K HN 0.326 nan 8.250 nan 0.000 0.450 103 L N 3.886 125.153 121.223 0.074 0.000 2.312 103 L HA 0.326 4.666 4.340 -0.000 0.000 0.281 103 L C -0.889 176.033 176.870 0.086 0.000 1.070 103 L CA 0.463 55.377 54.840 0.123 0.000 0.805 103 L CB 1.084 43.282 42.059 0.231 0.000 1.174 103 L HN 0.668 nan 8.230 nan 0.000 0.434 104 E N 5.092 125.354 120.200 0.102 0.000 2.263 104 E HA 0.297 4.647 4.350 -0.000 0.000 0.268 104 E C -0.716 175.943 176.600 0.098 0.000 0.884 104 E CA -0.582 55.883 56.400 0.108 0.000 0.766 104 E CB 1.822 31.623 29.700 0.170 0.000 1.196 104 E HN 0.537 nan 8.360 nan 0.000 0.416 105 I N 4.129 124.729 120.570 0.051 0.000 2.992 105 I HA -0.100 4.070 4.170 -0.000 0.000 0.309 105 I C 0.639 176.739 176.117 -0.028 0.000 1.170 105 I CA 0.404 61.705 61.300 0.001 0.000 1.862 105 I CB -0.484 37.490 38.000 -0.043 0.000 1.579 105 I HN 0.384 nan 8.210 nan 0.000 0.885 106 L N 7.727 128.958 121.223 0.014 0.000 2.601 106 L HA 0.040 4.380 4.340 -0.000 0.000 0.277 106 L C 0.767 177.499 176.870 -0.231 0.000 1.219 106 L CA 0.386 55.220 54.840 -0.009 0.000 0.915 106 L CB 0.022 42.119 42.059 0.063 0.000 1.160 106 L HN 0.662 nan 8.230 nan 0.000 0.494 107 R N 4.448 124.572 120.500 -0.628 0.000 2.987 107 R HA 0.879 5.219 4.340 -0.000 0.000 0.248 107 R C -1.145 174.875 176.300 -0.467 0.000 1.264 107 R CA -0.760 55.011 56.100 -0.549 0.000 1.026 107 R CB 0.998 30.914 30.300 -0.639 0.000 1.286 107 R HN 0.531 nan 8.270 nan 0.000 0.483 108 A N 0.977 123.631 122.820 -0.277 0.000 2.327 108 A HA 0.312 4.632 4.320 -0.000 0.000 0.283 108 A C -0.810 176.755 177.584 -0.032 0.000 1.127 108 A CA -0.666 51.303 52.037 -0.112 0.000 0.810 108 A CB 0.179 19.143 19.000 -0.059 0.000 1.066 108 A HN 0.706 nan 8.150 nan 0.000 0.492 109 D N 0.859 121.325 120.400 0.109 0.000 2.629 109 D HA 0.329 4.969 4.640 -0.000 0.000 0.228 109 D C 0.180 176.553 176.300 0.123 0.000 1.127 109 D CA 1.714 55.843 54.000 0.214 0.000 0.855 109 D CB 0.469 41.390 40.800 0.202 0.000 1.180 109 D HN 0.734 nan 8.370 nan 0.000 0.484 110 A N 1.418 124.321 122.820 0.138 0.000 2.359 110 A HA 0.671 4.991 4.320 -0.000 0.000 0.303 110 A C -0.244 177.312 177.584 -0.046 0.000 1.066 110 A CA -0.711 51.361 52.037 0.058 0.000 0.730 110 A CB 1.381 20.436 19.000 0.092 0.000 1.211 110 A HN 0.571 nan 8.150 nan 0.000 0.439 111 A N 4.612 127.397 122.820 -0.058 0.000 2.488 111 A HA 0.592 4.912 4.320 -0.000 0.000 0.249 111 A C -2.070 175.494 177.584 -0.033 0.000 1.083 111 A CA -0.946 51.028 52.037 -0.105 0.000 0.768 111 A CB -0.443 18.530 19.000 -0.045 0.000 1.017 111 A HN 0.602 nan 8.150 nan 0.000 0.496 112 P HA 0.178 nan 4.420 nan 0.000 0.275 112 P C -0.506 176.834 177.300 0.066 0.000 1.227 112 P CA 0.056 63.215 63.100 0.099 0.000 0.781 112 P CB 0.748 32.443 31.700 -0.007 0.000 0.906 113 T N 2.251 116.871 114.554 0.110 0.000 2.728 113 T HA 0.275 4.625 4.350 -0.000 0.000 0.296 113 T C 0.231 174.985 174.700 0.091 0.000 0.940 113 T CA -0.363 61.783 62.100 0.077 0.000 1.013 113 T CB 0.452 69.365 68.868 0.075 0.000 0.912 113 T HN 0.107 nan 8.240 nan 0.000 0.484 114 V N 3.452 123.397 119.914 0.051 0.000 2.370 114 V HA 0.526 4.646 4.120 -0.000 0.000 0.279 114 V C 0.256 176.373 176.094 0.039 0.000 1.029 114 V CA -0.534 61.795 62.300 0.048 0.000 0.870 114 V CB 1.524 33.338 31.823 -0.015 0.000 0.984 114 V HN 0.889 nan 8.190 nan 0.000 0.451 115 S N 5.913 121.676 115.700 0.104 0.000 2.640 115 S HA 0.626 5.096 4.470 -0.000 0.000 0.320 115 S C -0.760 173.808 174.600 -0.053 0.000 1.097 115 S CA -0.462 57.734 58.200 -0.007 0.000 1.092 115 S CB 0.695 63.958 63.200 0.105 0.000 0.988 115 S HN 0.668 nan 8.310 nan 0.000 0.470 116 I N 5.029 125.462 120.570 -0.227 0.000 2.437 116 I HA 0.635 4.805 4.170 -0.000 0.000 0.298 116 I C -1.619 174.287 176.117 -0.351 0.000 0.984 116 I CA -0.881 60.363 61.300 -0.093 0.000 1.214 116 I CB 0.746 38.758 38.000 0.020 0.000 1.365 116 I HN 0.533 nan 8.210 nan 0.000 0.469 117 F N 6.264 126.078 119.950 -0.227 0.000 2.551 117 F HA 0.618 5.145 4.527 0.000 0.000 0.316 117 F C -2.406 173.052 175.800 -0.571 0.000 1.089 117 F CA -2.862 54.913 58.000 -0.374 0.000 0.915 117 F CB 0.953 39.767 39.000 -0.311 0.000 1.186 117 F HN 0.235 nan 8.300 nan 0.000 0.456 118 P HA 0.271 nan 4.420 nan 0.000 0.279 118 P C -2.592 174.528 177.300 -0.299 0.000 1.252 118 P CA -1.447 61.194 63.100 -0.764 0.000 0.811 118 P CB 0.134 31.377 31.700 -0.763 0.000 1.035 119 P HA -0.006 nan 4.420 nan 0.000 0.268 119 P C -0.224 176.986 177.300 -0.150 0.000 1.204 119 P CA 0.193 63.131 63.100 -0.270 0.000 0.768 119 P CB 0.204 31.627 31.700 -0.461 0.000 0.842 120 S N 1.833 117.457 115.700 -0.126 0.000 2.559 120 S HA -0.042 4.428 4.470 -0.000 0.000 0.282 120 S C 1.637 176.214 174.600 -0.038 0.000 1.336 120 S CA 0.166 58.322 58.200 -0.072 0.000 1.037 120 S CB -0.293 62.863 63.200 -0.072 0.000 0.853 120 S HN 0.610 nan 8.310 nan 0.000 0.523 121 S N 1.272 116.965 115.700 -0.011 0.000 2.383 121 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 121 S C 1.365 175.967 174.600 0.003 0.000 1.026 121 S CA 1.027 59.235 58.200 0.012 0.000 0.981 121 S CB -0.725 62.486 63.200 0.018 0.000 0.818 121 S HN 0.807 nan 8.310 nan 0.000 0.472 122 E N 1.372 121.566 120.200 -0.010 0.000 2.150 122 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 122 E C 2.255 178.843 176.600 -0.019 0.000 0.985 122 E CA 1.164 57.556 56.400 -0.012 0.000 0.814 122 E CB -0.252 29.437 29.700 -0.017 0.000 0.752 122 E HN 0.749 nan 8.360 nan 0.000 0.466 123 Q N 0.492 120.271 119.800 -0.035 0.000 2.083 123 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 123 Q C 2.089 178.070 176.000 -0.031 0.000 0.969 123 Q CA 0.814 56.589 55.803 -0.046 0.000 0.838 123 Q CB -0.009 28.681 28.738 -0.079 0.000 0.900 123 Q HN 0.320 nan 8.270 nan 0.000 0.436 124 L N 0.530 121.743 121.223 -0.017 0.000 2.187 124 L HA -0.124 4.216 4.340 -0.000 0.000 0.213 124 L C 1.111 177.997 176.870 0.026 0.000 1.100 124 L CA 0.948 55.801 54.840 0.022 0.000 0.765 124 L CB -0.162 41.939 42.059 0.071 0.000 0.904 124 L HN 0.139 nan 8.230 nan 0.000 0.437 125 T N -0.055 114.507 114.554 0.014 0.000 4.099 125 T HA 0.132 4.482 4.350 -0.000 0.000 0.223 125 T C 0.545 175.248 174.700 0.004 0.000 0.968 125 T CA 0.641 62.749 62.100 0.012 0.000 0.966 125 T CB -0.429 68.444 68.868 0.009 0.000 1.328 125 T HN 0.479 nan 8.240 nan 0.000 0.783 126 S N -1.363 114.340 115.700 0.005 0.000 4.264 126 S HA 0.290 4.760 4.470 -0.000 0.000 0.079 126 S C 1.290 175.890 174.600 -0.001 0.000 0.855 126 S CA -0.076 58.124 58.200 -0.001 0.000 0.881 126 S CB -1.007 62.188 63.200 -0.009 0.000 0.809 126 S HN 0.759 nan 8.310 nan 0.000 0.753 127 G N 0.663 109.469 108.800 0.010 0.000 2.343 127 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.264 127 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.264 127 G C 0.889 175.793 174.900 0.006 0.000 0.989 127 G CA 0.472 45.582 45.100 0.015 0.000 0.627 127 G HN 1.791 nan 8.290 nan 0.000 0.549 128 G N -0.632 108.159 108.800 -0.016 0.000 2.539 128 G HA2 0.696 4.656 3.960 -0.000 0.000 0.258 128 G HA3 0.696 4.656 3.960 -0.000 0.000 0.258 128 G C -0.022 174.833 174.900 -0.075 0.000 1.202 128 G CA 0.363 45.436 45.100 -0.046 0.000 0.851 128 G HN 1.730 nan 8.290 nan 0.000 0.556 129 A N 0.801 123.539 122.820 -0.136 0.000 2.686 129 A HA 0.588 4.908 4.320 -0.000 0.000 0.299 129 A C -0.244 177.138 177.584 -0.336 0.000 1.151 129 A CA -0.461 51.411 52.037 -0.276 0.000 0.851 129 A CB 0.621 19.450 19.000 -0.285 0.000 1.448 129 A HN 0.686 nan 8.150 nan 0.000 0.404 130 S N 0.914 116.431 115.700 -0.305 0.000 2.429 130 S HA 0.485 4.955 4.470 -0.000 0.000 0.302 130 S C 0.012 174.421 174.600 -0.319 0.000 1.115 130 S CA -0.435 57.591 58.200 -0.289 0.000 1.095 130 S CB 1.359 64.431 63.200 -0.213 0.000 0.987 130 S HN 0.640 nan 8.310 nan 0.000 0.474 131 V N 4.978 124.690 119.914 -0.337 0.000 2.288 131 V HA 0.235 4.355 4.120 -0.000 0.000 0.266 131 V C 0.159 176.236 176.094 -0.027 0.000 1.048 131 V CA -0.604 61.577 62.300 -0.198 0.000 0.842 131 V CB 0.548 32.266 31.823 -0.175 0.000 1.064 131 V HN 0.673 nan 8.190 nan 0.000 0.472 132 V N 3.461 123.344 119.914 -0.051 0.000 2.732 132 V HA 0.338 4.458 4.120 -0.000 0.000 0.297 132 V C 0.281 176.449 176.094 0.124 0.000 1.060 132 V CA -0.292 61.959 62.300 -0.082 0.000 1.038 132 V CB 1.530 33.061 31.823 -0.487 0.000 1.003 132 V HN 0.958 nan 8.190 nan 0.000 0.481 133 c N 5.915 124.584 118.600 0.114 0.000 2.789 133 c HA 0.586 5.156 4.570 -0.000 0.000 0.367 133 c C -0.640 173.527 174.090 0.128 0.000 1.062 133 c CA -0.817 55.581 56.329 0.114 0.000 1.297 133 c CB -0.621 41.850 42.510 -0.064 0.000 1.794 133 c HN 0.632 nan 8.230 nan 0.000 0.474 134 F N 4.419 124.483 119.950 0.190 0.000 2.378 134 F HA 0.695 5.222 4.527 -0.000 0.000 0.319 134 F C 0.551 176.399 175.800 0.079 0.000 1.155 134 F CA -1.019 57.056 58.000 0.124 0.000 1.157 134 F CB 0.760 39.867 39.000 0.179 0.000 1.252 134 F HN 0.366 nan 8.300 nan 0.000 0.550 135 L N 2.375 123.784 121.223 0.310 0.000 2.563 135 L HA 0.308 4.648 4.340 -0.000 0.000 0.259 135 L C -1.019 176.062 176.870 0.350 0.000 1.034 135 L CA -0.278 54.702 54.840 0.233 0.000 0.899 135 L CB 0.959 43.078 42.059 0.099 0.000 1.159 135 L HN 0.578 nan 8.230 nan 0.000 0.456 136 N N 3.571 122.424 118.700 0.254 0.000 2.438 136 N HA 0.311 5.051 4.740 -0.000 0.000 0.282 136 N C -0.619 174.999 175.510 0.180 0.000 1.037 136 N CA -0.728 52.419 53.050 0.163 0.000 0.942 136 N CB 0.734 39.251 38.487 0.050 0.000 1.136 136 N HN 0.474 nan 8.380 nan 0.000 0.481 137 N N 1.991 120.720 118.700 0.049 0.000 2.537 137 N HA -0.195 4.545 4.740 -0.000 0.000 0.286 137 N C -1.465 174.109 175.510 0.107 0.000 1.245 137 N CA 1.010 54.052 53.050 -0.013 0.000 0.704 137 N CB -1.051 37.437 38.487 0.002 0.000 0.910 137 N HN 0.435 nan 8.380 nan 0.000 0.542 138 F N -0.439 119.603 119.950 0.153 0.000 2.650 138 F HA 0.851 5.378 4.527 -0.000 0.000 0.320 138 F C -0.905 175.125 175.800 0.383 0.000 1.091 138 F CA -1.303 56.799 58.000 0.169 0.000 0.962 138 F CB 1.391 40.482 39.000 0.151 0.000 1.363 138 F HN 0.118 nan 8.300 nan 0.000 0.482 139 Y N 1.657 122.279 120.300 0.536 0.000 2.465 139 Y HA 0.474 5.024 4.550 -0.000 0.000 0.323 139 Y C -3.005 173.256 175.900 0.602 0.000 1.191 139 Y CA -2.156 56.264 58.100 0.533 0.000 1.082 139 Y CB 2.173 40.764 38.460 0.218 0.000 1.334 139 Y HN 0.550 nan 8.280 nan 0.000 0.449 140 P HA 0.074 nan 4.420 nan 0.000 0.282 140 P C -0.316 177.013 177.300 0.047 0.000 1.286 140 P CA 0.111 62.926 63.100 -0.475 0.000 0.777 140 P CB 0.960 32.468 31.700 -0.320 0.000 1.184 141 K N -0.937 119.338 120.400 -0.208 0.000 2.288 141 K HA 0.007 4.327 4.320 -0.000 0.000 0.201 141 K C 0.081 176.706 176.600 0.042 0.000 1.048 141 K CA 0.671 56.850 56.287 -0.181 0.000 0.956 141 K CB -0.550 31.303 32.500 -1.078 0.000 0.746 141 K HN 0.294 nan 8.250 nan 0.000 0.461 142 D N 2.022 122.334 120.400 -0.146 0.000 2.412 142 D HA 0.127 4.767 4.640 -0.000 0.000 0.257 142 D C -0.338 175.834 176.300 -0.214 0.000 1.217 142 D CA 0.676 54.583 54.000 -0.155 0.000 0.897 142 D CB 0.819 41.506 40.800 -0.189 0.000 1.132 142 D HN 0.227 nan 8.370 nan 0.000 0.493 143 I N 1.987 122.523 120.570 -0.055 0.000 2.841 143 I HA 0.178 4.348 4.170 -0.000 0.000 0.298 143 I C -1.609 174.512 176.117 0.006 0.000 1.304 143 I CA -0.729 60.490 61.300 -0.135 0.000 1.019 143 I CB 2.175 39.940 38.000 -0.391 0.000 1.282 143 I HN 0.065 nan 8.210 nan 0.000 0.432 144 N N 5.417 124.094 118.700 -0.038 0.000 2.399 144 N HA 0.399 5.139 4.740 -0.000 0.000 0.284 144 N C -1.358 174.129 175.510 -0.039 0.000 1.025 144 N CA -0.209 52.844 53.050 0.005 0.000 0.885 144 N CB 2.844 41.336 38.487 0.007 0.000 1.339 144 N HN 0.323 nan 8.380 nan 0.000 0.487 145 V N 2.495 122.390 119.914 -0.031 0.000 2.612 145 V HA 0.590 4.710 4.120 -0.000 0.000 0.301 145 V C -0.506 175.571 176.094 -0.027 0.000 1.046 145 V CA -0.358 61.890 62.300 -0.087 0.000 0.946 145 V CB 1.502 33.260 31.823 -0.109 0.000 1.003 145 V HN 0.673 nan 8.190 nan 0.000 0.459 146 K N 5.389 125.731 120.400 -0.097 0.000 2.565 146 K HA 0.299 4.619 4.320 -0.000 0.000 0.251 146 K C -2.128 174.439 176.600 -0.056 0.000 0.956 146 K CA -0.615 55.680 56.287 0.013 0.000 0.809 146 K CB 1.314 33.820 32.500 0.010 0.000 1.267 146 K HN 0.633 nan 8.250 nan 0.000 0.438 147 W N 2.701 124.009 121.300 0.014 0.000 2.448 147 W HA 0.464 5.124 4.660 -0.000 0.000 0.339 147 W C -0.150 176.375 176.519 0.010 0.000 1.124 147 W CA -0.487 56.874 57.345 0.026 0.000 1.262 147 W CB 1.303 30.789 29.460 0.043 0.000 1.251 147 W HN 0.336 nan 8.180 nan 0.000 0.597 148 K N 3.163 123.720 120.400 0.260 0.000 2.656 148 K HA 0.359 4.679 4.320 -0.000 0.000 0.241 148 K C -0.956 175.674 176.600 0.050 0.000 0.967 148 K CA -0.533 55.818 56.287 0.107 0.000 0.946 148 K CB 1.154 33.672 32.500 0.030 0.000 1.164 148 K HN 0.342 nan 8.250 nan 0.000 0.459 149 I N 3.103 123.657 120.570 -0.027 0.000 2.416 149 I HA -0.029 4.141 4.170 -0.000 0.000 0.288 149 I C 0.206 176.141 176.117 -0.304 0.000 1.051 149 I CA 0.148 61.286 61.300 -0.270 0.000 1.375 149 I CB 0.623 38.400 38.000 -0.372 0.000 1.407 149 I HN 0.664 nan 8.210 nan 0.000 0.516 150 D N 5.891 126.071 120.400 -0.366 0.000 2.692 150 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 150 D C 0.929 177.154 176.300 -0.126 0.000 1.172 150 D CA 1.406 55.277 54.000 -0.214 0.000 0.636 150 D CB -0.858 39.868 40.800 -0.124 0.000 1.028 150 D HN 1.122 nan 8.370 nan 0.000 0.419 151 G N -0.458 108.276 108.800 -0.109 0.000 2.298 151 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.287 151 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.287 151 G C 0.049 174.921 174.900 -0.048 0.000 1.075 151 G CA 0.797 45.859 45.100 -0.063 0.000 0.960 151 G HN 0.837 nan 8.290 nan 0.000 0.502 152 S N -1.401 114.270 115.700 -0.048 0.000 2.550 152 S HA 0.574 5.044 4.470 -0.000 0.000 0.270 152 S C 0.080 174.677 174.600 -0.006 0.000 1.145 152 S CA 0.059 58.241 58.200 -0.030 0.000 0.852 152 S CB 1.640 64.813 63.200 -0.044 0.000 1.119 152 S HN 0.772 nan 8.310 nan 0.000 0.465 153 E N 1.442 121.648 120.200 0.009 0.000 2.504 153 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 153 E C -0.301 176.324 176.600 0.042 0.000 1.239 153 E CA 0.817 57.237 56.400 0.034 0.000 1.064 153 E CB 0.332 30.048 29.700 0.027 0.000 0.996 153 E HN 0.529 nan 8.360 nan 0.000 0.479 154 R N 0.036 120.577 120.500 0.069 0.000 4.599 154 R HA 0.099 4.439 4.340 -0.000 0.000 0.243 154 R C -1.409 174.937 176.300 0.076 0.000 1.010 154 R CA 0.139 56.273 56.100 0.057 0.000 1.340 154 R CB -0.432 29.904 30.300 0.060 0.000 1.223 154 R HN 0.639 nan 8.270 nan 0.000 0.609 155 Q N 1.272 121.093 119.800 0.036 0.000 2.089 155 Q HA 0.343 4.683 4.340 -0.000 0.000 0.227 155 Q C -0.667 175.333 176.000 -0.001 0.000 0.774 155 Q CA -0.275 55.551 55.803 0.038 0.000 0.960 155 Q CB 0.885 29.652 28.738 0.048 0.000 1.179 155 Q HN 0.537 nan 8.270 nan 0.000 0.460 156 N N 0.400 119.089 118.700 -0.019 0.000 2.422 156 N HA 0.409 5.149 4.740 -0.000 0.000 0.264 156 N C 0.608 176.077 175.510 -0.068 0.000 1.063 156 N CA 0.863 53.895 53.050 -0.029 0.000 0.959 156 N CB 1.282 39.759 38.487 -0.016 0.000 1.087 156 N HN 0.264 nan 8.380 nan 0.000 0.483 157 G N 0.176 108.935 108.800 -0.068 0.000 2.217 157 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 157 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 157 G C -0.011 174.799 174.900 -0.150 0.000 0.990 157 G CA -0.119 44.920 45.100 -0.101 0.000 0.627 157 G HN 0.496 nan 8.290 nan 0.000 0.522 158 V N 2.106 121.927 119.914 -0.154 0.000 2.555 158 V HA 0.544 4.664 4.120 -0.000 0.000 0.286 158 V C 0.660 176.717 176.094 -0.061 0.000 1.044 158 V CA 0.272 62.467 62.300 -0.175 0.000 1.026 158 V CB 1.349 33.101 31.823 -0.117 0.000 0.981 158 V HN 0.337 nan 8.190 nan 0.000 0.480 159 L N 5.904 127.097 121.223 -0.050 0.000 2.409 159 L HA 0.597 4.937 4.340 -0.000 0.000 0.272 159 L C -0.615 176.263 176.870 0.014 0.000 0.980 159 L CA -0.609 54.231 54.840 -0.000 0.000 0.826 159 L CB 2.094 44.145 42.059 -0.014 0.000 1.268 159 L HN 0.579 nan 8.230 nan 0.000 0.407 160 N N 1.442 120.153 118.700 0.019 0.000 2.335 160 N HA 0.560 5.300 4.740 -0.000 0.000 0.304 160 N C -1.026 174.460 175.510 -0.041 0.000 1.135 160 N CA -0.523 52.465 53.050 -0.104 0.000 0.817 160 N CB 2.399 40.709 38.487 -0.296 0.000 1.294 160 N HN 0.423 nan 8.380 nan 0.000 0.497 161 S N 0.578 116.194 115.700 -0.141 0.000 2.689 161 S HA 0.391 4.861 4.470 -0.000 0.000 0.274 161 S C -1.544 173.099 174.600 0.071 0.000 1.176 161 S CA -0.781 57.483 58.200 0.106 0.000 1.014 161 S CB 0.431 63.692 63.200 0.101 0.000 1.071 161 S HN 0.424 nan 8.310 nan 0.000 0.478 162 W N 3.248 124.600 121.300 0.087 0.000 2.375 162 W HA 0.378 5.038 4.660 -0.000 0.000 0.336 162 W C 0.891 177.453 176.519 0.072 0.000 1.160 162 W CA -0.733 56.672 57.345 0.100 0.000 1.266 162 W CB 1.600 31.101 29.460 0.069 0.000 1.195 162 W HN 0.730 nan 8.180 nan 0.000 0.599 163 T N -1.467 113.271 114.554 0.306 0.000 2.897 163 T HA 0.163 4.513 4.350 -0.000 0.000 0.278 163 T C -0.522 174.314 174.700 0.227 0.000 0.981 163 T CA -0.695 61.517 62.100 0.186 0.000 0.973 163 T CB 1.867 70.792 68.868 0.096 0.000 1.092 163 T HN 0.170 nan 8.240 nan 0.000 0.543 164 D N 0.085 120.577 120.400 0.154 0.000 2.210 164 D HA 0.128 4.768 4.640 -0.000 0.000 0.249 164 D C 0.026 176.418 176.300 0.153 0.000 1.062 164 D CA -0.414 53.688 54.000 0.169 0.000 0.891 164 D CB 1.128 41.978 40.800 0.084 0.000 1.186 164 D HN 0.641 nan 8.370 nan 0.000 0.432 165 Q N 2.079 122.012 119.800 0.222 0.000 2.757 165 Q HA -0.155 4.185 4.340 -0.000 0.000 0.366 165 Q C -0.213 175.711 176.000 -0.127 0.000 1.083 165 Q CA 0.523 56.231 55.803 -0.158 0.000 1.146 165 Q CB 0.423 29.076 28.738 -0.142 0.000 1.060 165 Q HN 0.444 nan 8.270 nan 0.000 0.416 166 D N 1.839 122.123 120.400 -0.193 0.000 2.424 166 D HA -0.046 4.594 4.640 -0.000 0.000 0.244 166 D C 0.786 177.024 176.300 -0.102 0.000 1.134 166 D CA 0.628 54.555 54.000 -0.122 0.000 0.881 166 D CB 1.028 41.750 40.800 -0.129 0.000 1.191 166 D HN 0.680 nan 8.370 nan 0.000 0.445 167 S N 3.760 119.419 115.700 -0.069 0.000 2.399 167 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 167 S C 1.417 175.987 174.600 -0.050 0.000 1.022 167 S CA 0.883 59.051 58.200 -0.053 0.000 0.983 167 S CB 0.111 63.287 63.200 -0.040 0.000 0.803 167 S HN 0.531 nan 8.310 nan 0.000 0.480 168 K N 1.706 122.073 120.400 -0.056 0.000 2.107 168 K HA 0.063 4.383 4.320 -0.000 0.000 0.211 168 K C 1.706 178.266 176.600 -0.067 0.000 1.024 168 K CA 1.142 57.398 56.287 -0.051 0.000 0.953 168 K CB -0.445 32.029 32.500 -0.043 0.000 0.831 168 K HN 0.534 nan 8.250 nan 0.000 0.454 169 D N 0.295 120.647 120.400 -0.079 0.000 2.363 169 D HA -0.005 4.635 4.640 -0.000 0.000 0.226 169 D C -0.289 175.933 176.300 -0.131 0.000 1.020 169 D CA 0.113 54.058 54.000 -0.092 0.000 0.892 169 D CB 0.120 40.872 40.800 -0.080 0.000 0.900 169 D HN -0.051 nan 8.370 nan 0.000 0.531 170 S N -0.613 114.998 115.700 -0.149 0.000 3.549 170 S HA -0.208 4.262 4.470 -0.000 0.000 0.366 170 S C 0.429 174.871 174.600 -0.262 0.000 1.012 170 S CA 1.003 59.082 58.200 -0.201 0.000 1.141 170 S CB -2.447 60.651 63.200 -0.171 0.000 0.910 170 S HN 0.837 nan 8.310 nan 0.000 0.471 171 T N -1.779 112.604 114.554 -0.286 0.000 2.940 171 T HA 0.777 5.127 4.350 -0.000 0.000 0.288 171 T C -0.443 173.936 174.700 -0.534 0.000 1.045 171 T CA -0.777 61.149 62.100 -0.289 0.000 1.018 171 T CB 1.293 70.072 68.868 -0.147 0.000 1.151 171 T HN 0.172 nan 8.240 nan 0.000 0.529 172 Y N -0.378 119.705 120.300 -0.361 0.000 2.528 172 Y HA 0.657 5.207 4.550 -0.000 0.000 0.335 172 Y C 0.391 175.748 175.900 -0.904 0.000 1.093 172 Y CA -0.865 56.898 58.100 -0.561 0.000 1.134 172 Y CB 2.608 40.722 38.460 -0.577 0.000 1.253 172 Y HN 0.756 nan 8.280 nan 0.000 0.478 173 S N 3.540 119.092 115.700 -0.247 0.000 2.575 173 S HA 0.590 5.060 4.470 -0.000 0.000 0.278 173 S C -1.373 173.324 174.600 0.161 0.000 1.139 173 S CA -0.828 57.350 58.200 -0.037 0.000 0.954 173 S CB 1.722 64.892 63.200 -0.051 0.000 1.054 173 S HN 0.599 nan 8.310 nan 0.000 0.483 174 M N 3.301 123.065 119.600 0.274 0.000 2.378 174 M HA 0.543 5.022 4.480 -0.000 0.000 0.289 174 M C -1.286 175.002 176.300 -0.019 0.000 1.136 174 M CA -0.410 54.871 55.300 -0.031 0.000 0.917 174 M CB 2.048 34.320 32.600 -0.547 0.000 1.669 174 M HN 0.733 nan 8.290 nan 0.000 0.461 175 S N 2.757 118.441 115.700 -0.027 0.000 2.509 175 S HA 0.702 5.172 4.470 -0.000 0.000 0.297 175 S C -0.676 173.936 174.600 0.019 0.000 1.118 175 S CA -0.580 57.707 58.200 0.145 0.000 1.074 175 S CB 1.730 65.119 63.200 0.315 0.000 1.038 175 S HN 0.720 nan 8.310 nan 0.000 0.498 176 S N 1.900 117.668 115.700 0.114 0.000 2.552 176 S HA 0.649 5.119 4.470 -0.000 0.000 0.314 176 S C -1.002 173.786 174.600 0.313 0.000 1.099 176 S CA -0.491 57.826 58.200 0.196 0.000 1.070 176 S CB 0.764 64.149 63.200 0.308 0.000 0.998 176 S HN 0.824 nan 8.310 nan 0.000 0.474 177 T N 5.616 120.240 114.554 0.118 0.000 2.833 177 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 177 T C -0.816 173.715 174.700 -0.283 0.000 1.015 177 T CA -0.479 61.595 62.100 -0.043 0.000 0.963 177 T CB 0.947 69.770 68.868 -0.073 0.000 0.955 177 T HN 0.546 nan 8.240 nan 0.000 0.449 178 L N 4.141 124.967 121.223 -0.661 0.000 2.281 178 L HA 0.575 4.915 4.340 -0.000 0.000 0.285 178 L C -0.181 176.410 176.870 -0.465 0.000 1.074 178 L CA 0.370 54.740 54.840 -0.783 0.000 0.817 178 L CB 0.506 41.730 42.059 -1.391 0.000 1.168 178 L HN 0.573 nan 8.230 nan 0.000 0.434 179 T N 6.503 120.872 114.554 -0.308 0.000 2.855 179 T HA 0.749 5.099 4.350 -0.000 0.000 0.281 179 T C -0.303 174.300 174.700 -0.162 0.000 1.007 179 T CA -0.405 61.563 62.100 -0.219 0.000 1.009 179 T CB 1.189 69.964 68.868 -0.155 0.000 0.983 179 T HN 0.529 nan 8.240 nan 0.000 0.455 180 L N 1.302 122.445 121.223 -0.134 0.000 2.502 180 L HA 0.607 4.946 4.340 -0.000 0.000 0.253 180 L C 0.189 177.050 176.870 -0.015 0.000 1.070 180 L CA -1.402 53.410 54.840 -0.046 0.000 0.871 180 L CB 2.279 44.350 42.059 0.021 0.000 1.487 180 L HN 0.648 nan 8.230 nan 0.000 0.408 181 T N -2.955 111.622 114.554 0.039 0.000 2.889 181 T HA 0.163 4.513 4.350 -0.000 0.000 0.291 181 T C 0.770 175.529 174.700 0.099 0.000 0.995 181 T CA -0.699 61.428 62.100 0.046 0.000 1.092 181 T CB 1.788 70.682 68.868 0.044 0.000 0.954 181 T HN 0.692 nan 8.240 nan 0.000 0.506 182 K N 1.343 121.796 120.400 0.087 0.000 2.144 182 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 182 K C 1.154 177.856 176.600 0.170 0.000 1.047 182 K CA 2.203 58.579 56.287 0.149 0.000 0.927 182 K CB -0.156 32.402 32.500 0.097 0.000 0.716 182 K HN 0.670 nan 8.250 nan 0.000 0.454 183 D N 0.000 120.462 120.400 0.104 0.000 2.091 183 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 183 D C 1.876 178.229 176.300 0.088 0.000 0.980 183 D CA 1.072 55.114 54.000 0.070 0.000 0.831 183 D CB -0.285 40.538 40.800 0.039 0.000 0.987 183 D HN 0.312 nan 8.370 nan 0.000 0.460 184 E N 0.671 120.943 120.200 0.119 0.000 2.086 184 E HA -0.260 4.090 4.350 -0.000 0.000 0.200 184 E C 2.117 178.896 176.600 0.299 0.000 1.012 184 E CA 1.199 57.700 56.400 0.167 0.000 0.812 184 E CB -0.623 29.170 29.700 0.155 0.000 0.743 184 E HN 0.372 nan 8.360 nan 0.000 0.453 185 Y N 1.283 121.685 120.300 0.170 0.000 2.070 185 Y HA -0.116 4.434 4.550 -0.000 0.000 0.279 185 Y C 2.007 178.063 175.900 0.261 0.000 1.134 185 Y CA 2.393 60.647 58.100 0.257 0.000 1.113 185 Y CB -0.759 37.758 38.460 0.096 0.000 0.981 185 Y HN 0.124 nan 8.280 nan 0.000 0.487 186 E N 0.190 120.324 120.200 -0.110 0.000 2.284 186 E HA -0.253 4.097 4.350 -0.000 0.000 0.200 186 E C 1.455 177.947 176.600 -0.180 0.000 1.008 186 E CA 1.313 57.566 56.400 -0.244 0.000 0.829 186 E CB -0.274 29.372 29.700 -0.089 0.000 0.744 186 E HN 0.579 nan 8.360 nan 0.000 0.491 187 R N 0.372 120.778 120.500 -0.156 0.000 2.788 187 R HA 0.103 4.443 4.340 -0.000 0.000 0.264 187 R C -0.176 175.774 176.300 -0.584 0.000 1.267 187 R CA 0.141 56.059 56.100 -0.304 0.000 1.213 187 R CB 0.015 30.132 30.300 -0.305 0.000 1.256 187 R HN 0.071 nan 8.270 nan 0.000 0.556 188 H N -0.956 118.047 119.070 -0.111 0.000 2.960 188 H HA 0.244 4.800 4.556 -0.000 0.000 0.323 188 H C -0.677 174.510 175.328 -0.234 0.000 1.326 188 H CA -0.887 55.049 56.048 -0.187 0.000 1.124 188 H CB 1.875 31.486 29.762 -0.251 0.000 1.853 188 H HN 0.095 nan 8.280 nan 0.000 0.536 189 N N -0.718 117.877 118.700 -0.175 0.000 2.979 189 N HA -0.044 4.696 4.740 -0.000 0.000 0.247 189 N C -0.015 175.301 175.510 -0.324 0.000 1.012 189 N CA 0.123 53.061 53.050 -0.186 0.000 1.061 189 N CB 0.749 39.164 38.487 -0.120 0.000 1.677 189 N HN 0.304 nan 8.380 nan 0.000 0.558 190 S N 0.045 115.536 115.700 -0.348 0.000 2.510 190 S HA 0.155 4.625 4.470 -0.000 0.000 0.279 190 S C -1.330 172.950 174.600 -0.534 0.000 1.284 190 S CA -0.118 57.877 58.200 -0.343 0.000 1.059 190 S CB -0.148 62.928 63.200 -0.206 0.000 0.901 190 S HN 0.289 nan 8.310 nan 0.000 0.491 191 Y N 3.266 123.408 120.300 -0.264 0.000 2.594 191 Y HA 0.260 4.809 4.550 -0.000 0.000 0.338 191 Y C 0.777 176.679 175.900 0.004 0.000 1.019 191 Y CA -0.802 57.237 58.100 -0.101 0.000 1.306 191 Y CB 1.340 39.697 38.460 -0.172 0.000 1.094 191 Y HN 0.782 nan 8.280 nan 0.000 0.534 192 T N -1.127 113.511 114.554 0.140 0.000 2.922 192 T HA 0.470 4.820 4.350 -0.000 0.000 0.285 192 T C -0.510 174.153 174.700 -0.061 0.000 1.005 192 T CA -0.636 61.493 62.100 0.048 0.000 1.061 192 T CB 1.624 70.485 68.868 -0.011 0.000 1.007 192 T HN 0.616 nan 8.240 nan 0.000 0.502 193 c N 3.332 121.792 118.600 -0.233 0.000 2.344 193 c HA 0.541 5.111 4.570 -0.000 0.000 0.326 193 c C -0.368 173.513 174.090 -0.348 0.000 1.201 193 c CA -0.458 55.525 56.329 -0.575 0.000 1.410 193 c CB -0.541 41.550 42.510 -0.699 0.000 2.070 193 c HN 1.024 nan 8.230 nan 0.000 0.445 194 E N 3.428 123.439 120.200 -0.316 0.000 2.151 194 E HA 0.622 4.972 4.350 -0.000 0.000 0.275 194 E C -0.480 176.012 176.600 -0.179 0.000 0.936 194 E CA -0.195 56.093 56.400 -0.186 0.000 0.777 194 E CB 1.875 31.506 29.700 -0.115 0.000 1.108 194 E HN 0.823 nan 8.360 nan 0.000 0.401 195 A N 2.797 125.535 122.820 -0.136 0.000 2.318 195 A HA 0.518 4.837 4.320 -0.000 0.000 0.317 195 A C -0.504 177.036 177.584 -0.072 0.000 1.159 195 A CA -0.603 51.362 52.037 -0.121 0.000 0.799 195 A CB 1.316 20.237 19.000 -0.133 0.000 1.194 195 A HN 0.476 nan 8.150 nan 0.000 0.479 196 T N 3.332 117.852 114.554 -0.057 0.000 2.809 196 T HA 0.494 4.844 4.350 -0.000 0.000 0.296 196 T C -0.727 173.974 174.700 0.003 0.000 1.015 196 T CA -0.137 61.952 62.100 -0.019 0.000 0.954 196 T CB 0.202 69.059 68.868 -0.019 0.000 0.950 196 T HN 0.710 nan 8.240 nan 0.000 0.450 197 H N 2.039 121.065 119.070 -0.073 0.000 2.865 197 H HA 0.401 4.957 4.556 -0.000 0.000 0.372 197 H C 0.916 176.240 175.328 -0.008 0.000 1.173 197 H CA -0.914 55.098 56.048 -0.061 0.000 1.147 197 H CB 2.021 31.724 29.762 -0.098 0.000 1.805 197 H HN 0.543 nan 8.280 nan 0.000 0.553 198 K N 0.967 121.523 120.400 0.260 0.000 2.089 198 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 198 K C 1.227 177.997 176.600 0.283 0.000 1.048 198 K CA 2.369 58.803 56.287 0.245 0.000 0.926 198 K CB -0.315 32.288 32.500 0.171 0.000 0.714 198 K HN 0.716 nan 8.250 nan 0.000 0.448 199 T N -1.674 113.111 114.554 0.385 0.000 3.026 199 T HA -0.077 4.273 4.350 -0.000 0.000 0.271 199 T C 0.800 175.542 174.700 0.070 0.000 1.149 199 T CA 0.831 62.999 62.100 0.114 0.000 1.088 199 T CB -0.181 68.639 68.868 -0.080 0.000 0.857 199 T HN 0.175 nan 8.240 nan 0.000 0.551 200 S N -1.980 113.773 115.700 0.087 0.000 2.547 200 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 200 S C 0.548 175.175 174.600 0.045 0.000 1.150 200 S CA -0.090 58.139 58.200 0.049 0.000 0.850 200 S CB 1.539 64.755 63.200 0.027 0.000 1.118 200 S HN 0.124 nan 8.310 nan 0.000 0.461 201 T N 1.295 115.867 114.554 0.029 0.000 2.939 201 T HA 0.196 4.546 4.350 -0.000 0.000 0.254 201 T C 0.720 175.429 174.700 0.014 0.000 1.041 201 T CA 1.233 63.346 62.100 0.022 0.000 1.142 201 T CB -0.485 68.394 68.868 0.018 0.000 0.874 201 T HN 0.860 nan 8.240 nan 0.000 0.452 202 S N 3.951 119.657 115.700 0.009 0.000 2.439 202 S HA 0.489 4.959 4.470 -0.000 0.000 0.282 202 S C -2.471 172.128 174.600 -0.002 0.000 1.170 202 S CA -1.393 56.808 58.200 0.002 0.000 1.054 202 S CB 0.852 64.052 63.200 -0.000 0.000 0.956 202 S HN 0.341 nan 8.310 nan 0.000 0.490 203 P HA 0.111 nan 4.420 nan 0.000 0.269 203 P C -0.557 176.727 177.300 -0.027 0.000 1.211 203 P CA -0.246 62.843 63.100 -0.018 0.000 0.781 203 P CB 0.457 32.141 31.700 -0.027 0.000 0.877 204 I N 1.536 122.083 120.570 -0.038 0.000 2.291 204 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 204 I C 0.782 176.862 176.117 -0.062 0.000 1.050 204 I CA -0.907 60.367 61.300 -0.043 0.000 1.245 204 I CB 1.114 39.089 38.000 -0.041 0.000 1.405 204 I HN 0.125 nan 8.210 nan 0.000 0.478 205 V N 4.163 124.044 119.914 -0.054 0.000 2.743 205 V HA 0.611 4.731 4.120 -0.000 0.000 0.301 205 V C -0.142 175.919 176.094 -0.055 0.000 1.057 205 V CA -0.518 61.743 62.300 -0.065 0.000 1.006 205 V CB 1.607 33.402 31.823 -0.047 0.000 1.024 205 V HN 0.671 nan 8.190 nan 0.000 0.473 206 K N 2.996 123.358 120.400 -0.063 0.000 2.739 206 K HA 0.372 4.692 4.320 -0.000 0.000 0.288 206 K C -0.924 175.683 176.600 0.011 0.000 1.142 206 K CA -0.010 56.258 56.287 -0.033 0.000 1.060 206 K CB 1.856 34.324 32.500 -0.052 0.000 1.338 206 K HN 1.131 nan 8.250 nan 0.000 0.514 207 S N 1.363 117.099 115.700 0.059 0.000 2.715 207 S HA 0.885 5.355 4.470 -0.000 0.000 0.307 207 S C -0.470 174.276 174.600 0.243 0.000 1.119 207 S CA -0.815 57.471 58.200 0.143 0.000 0.937 207 S CB 1.558 64.784 63.200 0.044 0.000 1.150 207 S HN 0.423 nan 8.310 nan 0.000 0.521 208 F N -1.259 118.754 119.950 0.104 0.000 2.631 208 F HA 0.719 5.246 4.527 -0.000 0.000 0.308 208 F C -1.560 174.335 175.800 0.159 0.000 1.097 208 F CA -1.017 57.045 58.000 0.103 0.000 0.952 208 F CB 1.288 40.346 39.000 0.096 0.000 1.307 208 F HN 0.482 nan 8.300 nan 0.000 0.450 209 N N 2.258 120.965 118.700 0.010 0.000 2.342 209 N HA 0.361 5.101 4.740 -0.000 0.000 0.293 209 N C 0.247 175.819 175.510 0.105 0.000 1.026 209 N CA -0.752 52.251 53.050 -0.079 0.000 0.857 209 N CB 2.493 40.958 38.487 -0.037 0.000 1.256 209 N HN 0.740 nan 8.380 nan 0.000 0.484 210 R N 0.838 121.389 120.500 0.085 0.000 2.105 210 R HA -0.060 4.280 4.340 -0.000 0.000 0.239 210 R C 1.111 177.471 176.300 0.100 0.000 1.135 210 R CA 1.332 57.532 56.100 0.167 0.000 0.967 210 R CB -0.111 30.226 30.300 0.061 0.000 0.861 210 R HN 0.639 nan 8.270 nan 0.000 0.442 211 A N 0.000 122.846 122.820 0.043 0.000 2.254 211 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 211 A CA 0.000 52.053 52.037 0.027 0.000 0.836 211 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486