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 2fed_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 0.000 176.288 176.300 -0.020 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 1 D CB 0.000 40.768 40.800 -0.054 0.000 0.688 2 I N 0.747 121.301 120.570 -0.026 0.000 2.598 2 I HA 0.244 4.415 4.170 0.001 0.000 0.284 2 I C 0.261 176.365 176.117 -0.023 0.000 1.140 2 I CA -0.550 60.739 61.300 -0.018 0.000 1.420 2 I CB 0.391 38.379 38.000 -0.020 0.000 1.387 2 I HN 0.326 nan 8.210 nan 0.000 0.553 3 V N 7.766 127.676 119.914 -0.006 0.000 2.427 3 V HA 0.413 4.534 4.120 0.001 0.000 0.286 3 V C 0.222 176.321 176.094 0.007 0.000 1.034 3 V CA -0.681 61.620 62.300 0.001 0.000 0.893 3 V CB 1.713 33.541 31.823 0.010 0.000 0.982 3 V HN 0.421 nan 8.190 nan 0.000 0.452 4 L N 4.709 125.938 121.223 0.010 0.000 2.319 4 L HA 0.589 4.930 4.340 0.001 0.000 0.281 4 L C -0.142 176.755 176.870 0.045 0.000 1.005 4 L CA -0.284 54.566 54.840 0.016 0.000 0.828 4 L CB 1.796 43.844 42.059 -0.019 0.000 1.227 4 L HN 0.622 nan 8.230 nan 0.000 0.415 5 T N 1.256 115.843 114.554 0.054 0.000 2.779 5 T HA 0.403 4.754 4.350 0.001 0.000 0.280 5 T C -0.285 174.467 174.700 0.087 0.000 0.987 5 T CA -0.781 61.359 62.100 0.067 0.000 0.966 5 T CB 1.714 70.615 68.868 0.055 0.000 0.933 5 T HN 0.440 nan 8.240 nan 0.000 0.442 6 Q N 1.450 121.311 119.800 0.102 0.000 2.235 6 Q HA 0.366 4.707 4.340 0.001 0.000 0.250 6 Q C 1.120 177.186 176.000 0.110 0.000 0.909 6 Q CA -0.534 55.350 55.803 0.135 0.000 0.910 6 Q CB 1.765 30.601 28.738 0.164 0.000 1.223 6 Q HN 0.743 nan 8.270 nan 0.000 0.432 7 S N 2.755 118.527 115.700 0.119 0.000 2.326 7 S HA 0.024 4.495 4.470 0.001 0.000 0.211 7 S C -1.535 173.106 174.600 0.068 0.000 1.031 7 S CA 0.392 58.643 58.200 0.086 0.000 0.985 7 S CB -0.615 62.635 63.200 0.084 0.000 0.961 7 S HN 0.529 nan 8.310 nan 0.000 0.436 8 P HA 0.414 nan 4.420 nan 0.000 0.284 8 P C -0.016 177.317 177.300 0.055 0.000 1.343 8 P CA -0.041 63.092 63.100 0.055 0.000 0.826 8 P CB 1.034 32.766 31.700 0.054 0.000 0.956 9 A N 4.853 127.696 122.820 0.039 0.000 1.865 9 A HA -0.074 4.247 4.320 0.001 0.000 0.217 9 A C 0.914 178.511 177.584 0.021 0.000 1.191 9 A CA 1.280 53.334 52.037 0.028 0.000 0.623 9 A CB -0.678 18.333 19.000 0.017 0.000 0.826 9 A HN 0.547 nan 8.150 nan 0.000 0.444 10 I N -0.568 120.015 120.570 0.021 0.000 2.608 10 I HA 0.528 4.699 4.170 0.001 0.000 0.295 10 I C -0.338 175.803 176.117 0.040 0.000 1.049 10 I CA -0.513 60.803 61.300 0.026 0.000 1.063 10 I CB 2.049 40.055 38.000 0.009 0.000 1.248 10 I HN 0.544 nan 8.210 nan 0.000 0.424 11 M N 2.376 122.012 119.600 0.060 0.000 2.578 11 M HA 0.685 5.165 4.480 0.001 0.000 0.276 11 M C -1.543 174.813 176.300 0.093 0.000 1.245 11 M CA -0.553 54.788 55.300 0.068 0.000 0.871 11 M CB 2.416 35.053 32.600 0.061 0.000 1.722 11 M HN 0.328 nan 8.290 nan 0.000 0.473 12 S N 0.536 116.295 115.700 0.099 0.000 2.542 12 S HA 0.995 5.466 4.470 0.001 0.000 0.293 12 S C -1.432 173.219 174.600 0.085 0.000 1.089 12 S CA -0.504 57.769 58.200 0.122 0.000 0.961 12 S CB 2.106 65.429 63.200 0.204 0.000 1.062 12 S HN 0.978 nan 8.310 nan 0.000 0.483 13 A N 1.513 124.371 122.820 0.064 0.000 2.566 13 A HA 0.820 5.141 4.320 0.001 0.000 0.297 13 A C -0.615 176.975 177.584 0.009 0.000 1.059 13 A CA -0.525 51.531 52.037 0.031 0.000 0.691 13 A CB 0.938 19.948 19.000 0.017 0.000 1.282 13 A HN 1.088 nan 8.150 nan 0.000 0.401 14 A N 2.413 125.230 122.820 -0.005 0.000 2.371 14 A HA 0.703 5.024 4.320 0.001 0.000 0.257 14 A C -2.475 175.094 177.584 -0.026 0.000 1.089 14 A CA -1.298 50.725 52.037 -0.024 0.000 0.794 14 A CB -0.569 18.416 19.000 -0.025 0.000 1.029 14 A HN 0.518 nan 8.150 nan 0.000 0.488 15 P HA 0.268 nan 4.420 nan 0.000 0.262 15 P C 0.540 177.819 177.300 -0.034 0.000 1.182 15 P CA 1.959 65.041 63.100 -0.031 0.000 0.761 15 P CB 0.393 32.076 31.700 -0.028 0.000 0.795 16 G N 1.493 110.267 108.800 -0.044 0.000 2.546 16 G HA2 -0.084 3.877 3.960 0.001 0.000 0.285 16 G HA3 -0.084 3.877 3.960 0.001 0.000 0.285 16 G C -0.765 174.107 174.900 -0.047 0.000 1.105 16 G CA -0.253 44.818 45.100 -0.049 0.000 1.189 16 G HN 0.695 nan 8.290 nan 0.000 0.534 17 D N -0.250 120.116 120.400 -0.056 0.000 2.837 17 D HA 0.351 4.992 4.640 0.001 0.000 0.220 17 D C -0.148 176.113 176.300 -0.065 0.000 1.236 17 D CA -0.787 53.184 54.000 -0.048 0.000 0.838 17 D CB 1.138 41.919 40.800 -0.032 0.000 1.647 17 D HN 0.186 nan 8.370 nan 0.000 0.486 18 K N 2.468 122.833 120.400 -0.059 0.000 2.336 18 K HA 0.301 4.622 4.320 0.001 0.000 0.290 18 K C -0.834 175.727 176.600 -0.066 0.000 1.067 18 K CA -0.261 55.984 56.287 -0.070 0.000 0.962 18 K CB 0.235 32.701 32.500 -0.057 0.000 1.008 18 K HN 0.202 nan 8.250 nan 0.000 0.467 19 V N 4.175 124.034 119.914 -0.090 0.000 2.394 19 V HA 0.264 4.385 4.120 0.001 0.000 0.282 19 V C -0.365 175.672 176.094 -0.096 0.000 1.031 19 V CA -0.463 61.790 62.300 -0.078 0.000 0.881 19 V CB 1.677 33.449 31.823 -0.084 0.000 0.982 19 V HN 0.793 nan 8.190 nan 0.000 0.451 20 T N 5.681 120.195 114.554 -0.067 0.000 3.078 20 T HA 0.455 4.806 4.350 0.001 0.000 0.328 20 T C -0.409 174.266 174.700 -0.040 0.000 0.987 20 T CA -0.550 61.506 62.100 -0.074 0.000 1.049 20 T CB 0.878 69.713 68.868 -0.055 0.000 1.011 20 T HN 0.646 nan 8.240 nan 0.000 0.463 21 M N 1.024 120.586 119.600 -0.062 0.000 2.444 21 M HA 0.753 5.234 4.480 0.001 0.000 0.319 21 M C -0.797 175.549 176.300 0.078 0.000 1.183 21 M CA -0.492 54.821 55.300 0.022 0.000 1.032 21 M CB 1.159 33.796 32.600 0.062 0.000 1.569 21 M HN 0.268 nan 8.290 nan 0.000 0.468 22 T N 0.524 115.182 114.554 0.173 0.000 2.932 22 T HA 0.521 4.872 4.350 0.001 0.000 0.289 22 T C -1.104 173.807 174.700 0.352 0.000 1.039 22 T CA -0.655 61.585 62.100 0.233 0.000 1.024 22 T CB 1.700 70.653 68.868 0.142 0.000 1.090 22 T HN 0.849 nan 8.240 nan 0.000 0.496 23 c N 2.781 121.599 118.600 0.363 0.000 2.654 23 c HA 0.603 5.174 4.570 0.001 0.000 0.315 23 c C -0.356 173.850 174.090 0.193 0.000 1.054 23 c CA -0.517 55.961 56.329 0.249 0.000 1.419 23 c CB -1.224 41.362 42.510 0.127 0.000 1.889 23 c HN 0.875 nan 8.230 nan 0.000 0.447 24 S N 3.790 119.573 115.700 0.139 0.000 2.457 24 S HA 0.752 5.223 4.470 0.001 0.000 0.289 24 S C 0.185 174.836 174.600 0.086 0.000 1.163 24 S CA -0.342 57.929 58.200 0.118 0.000 1.078 24 S CB 1.483 64.737 63.200 0.089 0.000 0.987 24 S HN 1.100 nan 8.310 nan 0.000 0.482 25 A N 2.142 125.017 122.820 0.092 0.000 2.303 25 A HA 0.616 4.937 4.320 0.001 0.000 0.317 25 A C 1.320 178.934 177.584 0.049 0.000 1.149 25 A CA -0.404 51.667 52.037 0.058 0.000 0.822 25 A CB 0.537 19.572 19.000 0.059 0.000 1.131 25 A HN 0.871 nan 8.150 nan 0.000 0.493 26 S N 1.527 117.246 115.700 0.033 0.000 2.355 26 S HA -0.029 4.442 4.470 0.001 0.000 0.222 26 S C 1.150 175.768 174.600 0.031 0.000 1.031 26 S CA 1.666 59.883 58.200 0.028 0.000 0.993 26 S CB -0.358 62.854 63.200 0.020 0.000 0.859 26 S HN 0.621 nan 8.310 nan 0.000 0.453 27 S N 0.301 116.020 115.700 0.032 0.000 2.677 27 S HA 0.610 5.081 4.470 0.001 0.000 0.290 27 S C -0.205 174.425 174.600 0.049 0.000 1.124 27 S CA -0.645 57.577 58.200 0.036 0.000 1.017 27 S CB 1.362 64.581 63.200 0.033 0.000 1.215 27 S HN 0.414 nan 8.310 nan 0.000 0.524 28 S N 1.001 116.732 115.700 0.052 0.000 2.513 28 S HA 0.562 5.033 4.470 0.001 0.000 0.276 28 S C -0.571 174.075 174.600 0.077 0.000 1.254 28 S CA -0.608 57.633 58.200 0.068 0.000 1.053 28 S CB 0.147 63.381 63.200 0.056 0.000 0.958 28 S HN 0.520 nan 8.310 nan 0.000 0.491 29 V N 2.098 122.078 119.914 0.109 0.000 3.040 29 V HA 0.989 5.110 4.120 0.001 0.000 0.312 29 V C -0.538 175.624 176.094 0.113 0.000 1.115 29 V CA -0.962 61.382 62.300 0.073 0.000 0.998 29 V CB 1.936 33.744 31.823 -0.026 0.000 1.042 29 V HN 0.811 nan 8.190 nan 0.000 0.433 30 S N 1.063 116.800 115.700 0.062 0.000 2.538 30 S HA 0.778 5.249 4.470 0.001 0.000 0.288 30 S C -1.070 173.559 174.600 0.048 0.000 1.108 30 S CA -0.712 57.527 58.200 0.065 0.000 0.971 30 S CB 0.883 64.178 63.200 0.158 0.000 1.041 30 S HN 1.528 nan 8.310 nan 0.000 0.483 31 Y N 0.670 120.949 120.300 -0.036 0.000 2.846 31 Y HA -0.206 4.345 4.550 0.001 0.000 0.116 31 Y C 0.296 175.951 175.900 -0.409 0.000 1.850 31 Y CA 0.507 58.520 58.100 -0.145 0.000 1.087 31 Y CB -1.632 36.797 38.460 -0.052 0.000 1.717 31 Y HN 0.889 nan 8.280 nan 0.000 0.317 32 I N -0.126 120.147 120.570 -0.494 0.000 3.062 32 I HA 0.767 4.938 4.170 0.001 0.000 0.318 32 I C 0.160 175.845 176.117 -0.720 0.000 1.026 32 I CA -0.891 60.033 61.300 -0.627 0.000 1.096 32 I CB 1.614 39.174 38.000 -0.732 0.000 1.348 32 I HN 0.325 nan 8.210 nan 0.000 0.543 33 H N 1.125 120.036 119.070 -0.266 0.000 2.679 33 H HA 0.334 4.891 4.556 0.001 0.000 0.360 33 H C -1.905 173.138 175.328 -0.474 0.000 1.105 33 H CA -0.420 55.487 56.048 -0.235 0.000 1.196 33 H CB 1.392 31.044 29.762 -0.183 0.000 1.636 33 H HN 0.651 nan 8.280 nan 0.000 0.531 34 W N 2.040 123.270 121.300 -0.116 0.000 2.573 34 W HA 0.414 5.076 4.660 0.003 0.000 0.326 34 W C -0.836 175.620 176.519 -0.105 0.000 1.049 34 W CA -0.567 56.774 57.345 -0.006 0.000 1.220 34 W CB 1.076 30.618 29.460 0.137 0.000 1.373 34 W HN 0.435 nan 8.180 nan 0.000 0.507 35 Y N 1.398 122.066 120.300 0.613 0.000 2.376 35 Y HA 0.278 4.828 4.550 0.001 0.000 0.340 35 Y C 0.065 176.173 175.900 0.348 0.000 0.965 35 Y CA -1.287 57.092 58.100 0.465 0.000 1.078 35 Y CB 1.903 40.595 38.460 0.386 0.000 1.193 35 Y HN 0.279 nan 8.280 nan 0.000 0.452 36 Q N 3.906 123.828 119.800 0.203 0.000 2.398 36 Q HA 0.201 4.542 4.340 0.001 0.000 0.251 36 Q C -1.096 174.779 176.000 -0.209 0.000 0.999 36 Q CA -0.581 55.051 55.803 -0.286 0.000 0.874 36 Q CB 0.983 29.128 28.738 -0.989 0.000 1.215 36 Q HN 0.758 nan 8.270 nan 0.000 0.470 37 Q N 4.660 124.371 119.800 -0.149 0.000 2.400 37 Q HA 0.259 4.600 4.340 0.001 0.000 0.255 37 Q C -0.936 174.969 176.000 -0.158 0.000 1.008 37 Q CA -0.414 55.345 55.803 -0.073 0.000 0.841 37 Q CB 0.932 29.732 28.738 0.102 0.000 1.220 37 Q HN 0.461 nan 8.270 nan 0.000 0.474 38 K N 1.283 121.593 120.400 -0.152 0.000 2.120 38 K HA 0.230 4.551 4.320 0.001 0.000 0.245 38 K C -0.128 176.429 176.600 -0.072 0.000 1.024 38 K CA -0.352 55.860 56.287 -0.126 0.000 0.906 38 K CB 0.780 33.217 32.500 -0.105 0.000 1.051 38 K HN 0.470 nan 8.250 nan 0.000 0.491 39 S N 0.502 116.168 115.700 -0.057 0.000 2.498 39 S HA 0.201 4.672 4.470 0.001 0.000 0.281 39 S C 0.734 175.318 174.600 -0.028 0.000 1.265 39 S CA 0.701 58.881 58.200 -0.033 0.000 1.071 39 S CB 0.178 63.363 63.200 -0.025 0.000 0.894 39 S HN 0.851 nan 8.310 nan 0.000 0.491 40 G N 2.491 111.277 108.800 -0.023 0.000 2.182 40 G HA2 -0.199 3.762 3.960 0.001 0.000 0.248 40 G HA3 -0.199 3.762 3.960 0.001 0.000 0.248 40 G C 0.079 174.965 174.900 -0.024 0.000 1.042 40 G CA 0.287 45.374 45.100 -0.021 0.000 0.775 40 G HN 0.932 nan 8.290 nan 0.000 0.501 41 T N -1.452 113.085 114.554 -0.028 0.000 2.792 41 T HA 0.632 4.982 4.350 0.001 0.000 0.303 41 T C 0.480 175.161 174.700 -0.032 0.000 1.310 41 T CA 0.646 62.729 62.100 -0.027 0.000 1.007 41 T CB 1.392 70.246 68.868 -0.024 0.000 1.335 41 T HN 0.701 nan 8.240 nan 0.000 0.504 42 S N 3.268 118.952 115.700 -0.026 0.000 2.561 42 S HA 0.208 4.679 4.470 0.001 0.000 0.294 42 S C -2.310 172.278 174.600 -0.021 0.000 1.294 42 S CA -0.300 57.883 58.200 -0.027 0.000 1.055 42 S CB 0.125 63.320 63.200 -0.007 0.000 0.819 42 S HN 0.501 nan 8.310 nan 0.000 0.503 43 P HA 0.255 nan 4.420 nan 0.000 0.271 43 P C -0.704 176.645 177.300 0.083 0.000 1.218 43 P CA -0.116 62.990 63.100 0.011 0.000 0.780 43 P CB 0.482 32.141 31.700 -0.069 0.000 0.901 44 K N 1.632 122.134 120.400 0.171 0.000 2.316 44 K HA 0.386 4.707 4.320 0.001 0.000 0.251 44 K C -0.142 176.764 176.600 0.510 0.000 0.934 44 K CA -0.955 55.494 56.287 0.271 0.000 0.802 44 K CB 2.172 34.792 32.500 0.201 0.000 1.171 44 K HN 0.290 nan 8.250 nan 0.000 0.426 45 R N 2.187 123.011 120.500 0.540 0.000 2.421 45 R HA -0.020 4.321 4.340 0.001 0.000 0.305 45 R C 0.018 176.648 176.300 0.550 0.000 1.039 45 R CA 0.367 56.777 56.100 0.517 0.000 1.003 45 R CB 0.367 30.885 30.300 0.363 0.000 0.959 45 R HN 0.778 nan 8.270 nan 0.000 0.427 46 W N 4.542 125.910 121.300 0.114 0.000 2.922 46 W HA 0.242 4.903 4.660 0.001 0.000 0.260 46 W C -0.107 176.462 176.519 0.084 0.000 1.088 46 W CA 0.013 57.399 57.345 0.069 0.000 1.694 46 W CB 0.652 30.151 29.460 0.065 0.000 1.064 46 W HN 0.375 nan 8.180 nan 0.000 0.611 47 I N 0.796 121.551 120.570 0.308 0.000 2.569 47 I HA 0.215 4.385 4.170 0.001 0.000 0.290 47 I C -1.181 175.129 176.117 0.322 0.000 1.088 47 I CA -1.125 60.305 61.300 0.216 0.000 1.047 47 I CB 2.092 40.212 38.000 0.201 0.000 1.237 47 I HN -0.128 nan 8.210 nan 0.000 0.421 48 Y N 2.710 123.119 120.300 0.180 0.000 2.536 48 Y HA 0.562 5.113 4.550 0.002 0.000 0.347 48 Y C -0.316 175.668 175.900 0.141 0.000 1.000 48 Y CA -1.391 56.881 58.100 0.286 0.000 1.051 48 Y CB 1.121 39.808 38.460 0.377 0.000 1.259 48 Y HN 0.554 nan 8.280 nan 0.000 0.468 49 D N 2.738 123.199 120.400 0.102 0.000 2.737 49 D HA -0.206 4.435 4.640 0.001 0.000 0.238 49 D C 0.570 177.024 176.300 0.256 0.000 1.157 49 D CA 1.672 55.791 54.000 0.198 0.000 0.694 49 D CB -1.213 39.728 40.800 0.236 0.000 1.021 49 D HN 1.012 nan 8.370 nan 0.000 0.420 50 T N -2.681 111.922 114.554 0.082 0.000 11.562 50 T HA -0.345 4.006 4.350 0.001 0.000 0.412 50 T C 1.155 175.939 174.700 0.141 0.000 1.498 50 T CA 2.827 65.009 62.100 0.137 0.000 2.462 50 T CB -1.208 67.710 68.868 0.083 0.000 2.836 50 T HN 0.697 nan 8.240 nan 0.000 0.936 51 S N -1.043 114.685 115.700 0.047 0.000 2.760 51 S HA 0.283 4.754 4.470 0.001 0.000 0.263 51 S C -0.239 174.278 174.600 -0.139 0.000 1.007 51 S CA -0.687 57.503 58.200 -0.018 0.000 1.358 51 S CB 0.559 63.760 63.200 0.002 0.000 1.228 51 S HN 0.535 nan 8.310 nan 0.000 0.684 52 K N 2.298 122.503 120.400 -0.325 0.000 2.276 52 K HA 0.467 4.787 4.320 0.001 0.000 0.285 52 K C -0.604 175.679 176.600 -0.528 0.000 1.062 52 K CA -0.363 55.591 56.287 -0.554 0.000 0.918 52 K CB 1.231 33.128 32.500 -1.005 0.000 1.055 52 K HN 0.277 nan 8.250 nan 0.000 0.477 53 L N 2.760 123.819 121.223 -0.273 0.000 2.397 53 L HA 0.110 4.451 4.340 0.001 0.000 0.271 53 L C 0.614 177.456 176.870 -0.047 0.000 1.148 53 L CA -0.097 54.628 54.840 -0.191 0.000 0.825 53 L CB 0.722 42.673 42.059 -0.179 0.000 1.117 53 L HN 0.680 nan 8.230 nan 0.000 0.456 54 T N 0.628 115.164 114.554 -0.031 0.000 2.868 54 T HA -0.028 4.323 4.350 0.001 0.000 0.292 54 T C 0.682 175.377 174.700 -0.009 0.000 1.028 54 T CA -0.474 61.686 62.100 0.099 0.000 1.059 54 T CB 1.135 70.058 68.868 0.091 0.000 0.991 54 T HN 0.594 nan 8.240 nan 0.000 0.531 55 S N 1.072 116.796 115.700 0.039 0.000 3.806 55 S HA 0.348 4.819 4.470 0.001 0.000 0.218 55 S C 1.256 175.854 174.600 -0.003 0.000 1.146 55 S CA 0.409 58.620 58.200 0.018 0.000 1.030 55 S CB -1.564 61.654 63.200 0.031 0.000 1.617 55 S HN 1.071 nan 8.310 nan 0.000 0.487 56 G N 1.834 110.608 108.800 -0.045 0.000 3.254 56 G HA2 -0.125 3.836 3.960 0.001 0.000 0.219 56 G HA3 -0.125 3.836 3.960 0.001 0.000 0.219 56 G C -0.118 174.715 174.900 -0.111 0.000 0.964 56 G CA -0.183 44.895 45.100 -0.037 0.000 0.823 56 G HN 0.568 nan 8.290 nan 0.000 0.579 57 V N 4.080 123.822 119.914 -0.287 0.000 2.529 57 V HA 0.336 4.457 4.120 0.001 0.000 0.292 57 V C -1.132 174.846 176.094 -0.193 0.000 1.028 57 V CA -0.936 61.050 62.300 -0.524 0.000 1.074 57 V CB 0.788 32.031 31.823 -0.967 0.000 0.958 57 V HN 0.280 nan 8.190 nan 0.000 0.481 58 P HA 0.050 nan 4.420 nan 0.000 0.268 58 P C 0.876 178.240 177.300 0.107 0.000 1.205 58 P CA -0.052 63.105 63.100 0.096 0.000 0.771 58 P CB 0.864 32.688 31.700 0.207 0.000 0.858 59 V N 1.610 121.549 119.914 0.041 0.000 3.141 59 V HA -0.200 3.921 4.120 0.001 0.000 0.265 59 V C 2.283 178.379 176.094 0.004 0.000 1.126 59 V CA 1.336 63.644 62.300 0.012 0.000 1.141 59 V CB -1.660 30.157 31.823 -0.009 0.000 0.743 59 V HN 0.547 nan 8.190 nan 0.000 0.492 60 R N -0.120 120.374 120.500 -0.011 0.000 2.193 60 R HA -0.007 4.334 4.340 0.001 0.000 0.229 60 R C 0.759 176.939 176.300 -0.200 0.000 1.110 60 R CA 0.776 56.803 56.100 -0.122 0.000 0.988 60 R CB -0.689 29.500 30.300 -0.185 0.000 0.871 60 R HN 0.466 nan 8.270 nan 0.000 0.458 61 F N 1.644 121.552 119.950 -0.070 0.000 2.403 61 F HA 0.264 4.792 4.527 0.002 0.000 0.320 61 F C 0.798 176.516 175.800 -0.136 0.000 1.176 61 F CA 0.505 58.443 58.000 -0.103 0.000 1.206 61 F CB 1.301 40.231 39.000 -0.115 0.000 1.235 61 F HN 0.208 nan 8.300 nan 0.000 0.565 62 S N -0.081 115.652 115.700 0.055 0.000 2.633 62 S HA 0.757 5.228 4.470 0.001 0.000 0.271 62 S C -0.985 173.556 174.600 -0.099 0.000 1.112 62 S CA -0.607 57.570 58.200 -0.038 0.000 0.828 62 S CB 1.254 64.423 63.200 -0.052 0.000 1.086 62 S HN 1.208 nan 8.310 nan 0.000 0.461 63 G N 0.007 108.754 108.800 -0.088 0.000 2.720 63 G HA2 0.820 4.781 3.960 0.001 0.000 0.295 63 G HA3 0.820 4.781 3.960 0.001 0.000 0.295 63 G C -0.940 173.962 174.900 0.005 0.000 1.437 63 G CA -0.059 44.988 45.100 -0.088 0.000 0.886 63 G HN 1.879 nan 8.290 nan 0.000 0.509 64 S N -1.217 114.511 115.700 0.045 0.000 2.703 64 S HA 0.984 5.455 4.470 0.001 0.000 0.273 64 S C 0.011 174.620 174.600 0.015 0.000 1.178 64 S CA 0.037 58.262 58.200 0.041 0.000 0.838 64 S CB 1.437 64.626 63.200 -0.019 0.000 1.178 64 S HN 2.691 nan 8.310 nan 0.000 0.494 65 G N -0.146 108.575 108.800 -0.132 0.000 2.346 65 G HA2 0.523 4.484 3.960 0.001 0.000 0.294 65 G HA3 0.523 4.484 3.960 0.001 0.000 0.294 65 G C -0.797 173.689 174.900 -0.691 0.000 1.294 65 G CA 0.408 45.266 45.100 -0.403 0.000 0.962 65 G HN 2.363 nan 8.290 nan 0.000 0.508 66 S N -2.185 112.898 115.700 -1.028 0.000 2.597 66 S HA 0.795 5.266 4.470 0.001 0.000 0.274 66 S C 1.040 175.341 174.600 -0.498 0.000 1.132 66 S CA 0.793 58.533 58.200 -0.767 0.000 0.835 66 S CB 1.139 64.148 63.200 -0.319 0.000 1.092 66 S HN 3.049 nan 8.310 nan 0.000 0.457 67 G N 1.310 110.046 108.800 -0.107 0.000 5.452 67 G HA2 -0.341 3.620 3.960 0.001 0.000 0.310 67 G HA3 -0.341 3.620 3.960 0.001 0.000 0.310 67 G C 0.836 175.812 174.900 0.127 0.000 1.392 67 G CA 1.490 46.603 45.100 0.022 0.000 0.942 67 G HN 1.954 nan 8.290 nan 0.000 0.776 68 T N -0.694 113.900 114.554 0.065 0.000 3.080 68 T HA 0.533 4.884 4.350 0.001 0.000 0.280 68 T C 0.077 174.855 174.700 0.129 0.000 0.926 68 T CA 1.621 63.791 62.100 0.116 0.000 0.883 68 T CB -0.046 68.857 68.868 0.058 0.000 1.194 68 T HN 1.206 nan 8.240 nan 0.000 0.541 69 S N 0.911 116.620 115.700 0.015 0.000 2.733 69 S HA 0.737 5.208 4.470 0.001 0.000 0.294 69 S C -1.889 172.629 174.600 -0.136 0.000 1.149 69 S CA -0.429 57.780 58.200 0.014 0.000 1.034 69 S CB 0.456 63.638 63.200 -0.030 0.000 1.015 69 S HN 0.298 nan 8.310 nan 0.000 0.486 70 Y N 1.651 122.004 120.300 0.087 0.000 2.545 70 Y HA 0.726 5.278 4.550 0.002 0.000 0.348 70 Y C 0.260 176.318 175.900 0.264 0.000 1.002 70 Y CA -0.614 57.577 58.100 0.152 0.000 1.039 70 Y CB 2.377 40.933 38.460 0.160 0.000 1.271 70 Y HN 0.703 nan 8.280 nan 0.000 0.467 71 S N 1.879 117.820 115.700 0.402 0.000 2.537 71 S HA 0.722 5.193 4.470 0.001 0.000 0.270 71 S C -2.028 172.516 174.600 -0.093 0.000 1.142 71 S CA -0.821 57.506 58.200 0.212 0.000 0.870 71 S CB 1.546 64.788 63.200 0.070 0.000 1.112 71 S HN 0.781 nan 8.310 nan 0.000 0.466 72 L N 2.041 122.951 121.223 -0.522 0.000 2.331 72 L HA 0.875 5.216 4.340 0.001 0.000 0.275 72 L C -0.952 175.685 176.870 -0.388 0.000 1.022 72 L CA 0.025 54.405 54.840 -0.767 0.000 0.812 72 L CB 2.080 43.242 42.059 -1.495 0.000 1.257 72 L HN 1.001 nan 8.230 nan 0.000 0.435 73 T N 4.702 119.091 114.554 -0.274 0.000 2.933 73 T HA 0.551 4.902 4.350 0.001 0.000 0.305 73 T C -0.663 173.926 174.700 -0.184 0.000 1.092 73 T CA -0.319 61.669 62.100 -0.186 0.000 1.008 73 T CB 1.546 70.333 68.868 -0.136 0.000 1.102 73 T HN 0.399 nan 8.240 nan 0.000 0.469 74 I N 2.590 123.026 120.570 -0.223 0.000 2.437 74 I HA 0.344 4.515 4.170 0.001 0.000 0.279 74 I C -0.220 175.759 176.117 -0.230 0.000 1.028 74 I CA -0.852 60.248 61.300 -0.334 0.000 1.142 74 I CB 1.138 38.857 38.000 -0.469 0.000 1.266 74 I HN 0.486 nan 8.210 nan 0.000 0.461 75 N N 4.739 123.322 118.700 -0.196 0.000 2.420 75 N HA 0.149 4.890 4.740 0.001 0.000 0.262 75 N C -0.509 174.910 175.510 -0.151 0.000 1.144 75 N CA 0.671 53.637 53.050 -0.140 0.000 0.952 75 N CB 0.370 38.794 38.487 -0.105 0.000 1.081 75 N HN 0.618 nan 8.380 nan 0.000 0.480 76 T N 2.336 116.817 114.554 -0.122 0.000 1.803 76 T HA -0.233 4.118 4.350 0.001 0.000 0.613 76 T C 0.134 174.741 174.700 -0.154 0.000 0.923 76 T CA 0.313 62.346 62.100 -0.111 0.000 3.257 76 T CB -1.089 67.727 68.868 -0.087 0.000 1.901 76 T HN 0.640 nan 8.240 nan 0.000 0.423 77 M N 2.239 121.760 119.600 -0.132 0.000 2.157 77 M HA 0.314 4.795 4.480 0.001 0.000 0.304 77 M C 0.448 176.700 176.300 -0.081 0.000 1.171 77 M CA 0.376 55.596 55.300 -0.134 0.000 1.157 77 M CB 0.480 33.032 32.600 -0.081 0.000 1.403 77 M HN 0.551 nan 8.290 nan 0.000 0.473 78 E N -0.021 120.154 120.200 -0.041 0.000 2.450 78 E HA 0.427 4.777 4.350 0.001 0.000 0.272 78 E C 0.122 176.739 176.600 0.028 0.000 0.967 78 E CA -0.253 56.149 56.400 0.004 0.000 0.818 78 E CB 1.151 30.872 29.700 0.035 0.000 1.401 78 E HN 0.744 nan 8.360 nan 0.000 0.450 79 A N 0.593 123.430 122.820 0.028 0.000 1.873 79 A HA -0.170 4.151 4.320 0.001 0.000 0.215 79 A C 1.270 178.887 177.584 0.056 0.000 1.186 79 A CA 1.816 53.869 52.037 0.026 0.000 0.616 79 A CB -0.798 18.208 19.000 0.009 0.000 0.823 79 A HN 0.629 nan 8.150 nan 0.000 0.442 80 E N -0.360 119.888 120.200 0.081 0.000 2.413 80 E HA -0.052 4.299 4.350 0.001 0.000 0.204 80 E C -0.469 176.252 176.600 0.201 0.000 1.275 80 E CA 0.796 57.267 56.400 0.119 0.000 1.090 80 E CB -0.256 29.525 29.700 0.135 0.000 1.145 80 E HN 0.447 nan 8.360 nan 0.000 0.472 81 D N 0.225 120.742 120.400 0.195 0.000 2.514 81 D HA 0.164 4.805 4.640 0.001 0.000 0.225 81 D C -0.105 176.354 176.300 0.265 0.000 1.159 81 D CA -0.043 54.159 54.000 0.336 0.000 0.823 81 D CB 0.712 41.672 40.800 0.267 0.000 1.097 81 D HN 0.328 nan 8.370 nan 0.000 0.519 82 A N 0.956 123.846 122.820 0.117 0.000 2.438 82 A HA 0.644 4.965 4.320 0.001 0.000 0.280 82 A C 0.301 177.851 177.584 -0.056 0.000 1.160 82 A CA 0.506 52.573 52.037 0.049 0.000 0.821 82 A CB -0.181 18.829 19.000 0.018 0.000 1.101 82 A HN 0.192 nan 8.150 nan 0.000 0.515 83 A N 2.222 124.948 122.820 -0.157 0.000 2.456 83 A HA 0.682 5.003 4.320 0.001 0.000 0.294 83 A C -0.257 177.042 177.584 -0.474 0.000 1.057 83 A CA -0.455 51.376 52.037 -0.344 0.000 0.623 83 A CB 0.022 18.716 19.000 -0.509 0.000 1.338 83 A HN 0.854 nan 8.150 nan 0.000 0.464 84 T N 1.087 115.372 114.554 -0.448 0.000 2.845 84 T HA 0.576 4.927 4.350 0.001 0.000 0.288 84 T C -1.155 173.187 174.700 -0.596 0.000 0.980 84 T CA 0.525 62.361 62.100 -0.442 0.000 1.071 84 T CB 0.121 68.761 68.868 -0.380 0.000 0.941 84 T HN 0.341 nan 8.240 nan 0.000 0.487 85 Y N 1.654 121.883 120.300 -0.119 0.000 2.334 85 Y HA 0.408 4.959 4.550 0.001 0.000 0.336 85 Y C -0.457 175.530 175.900 0.146 0.000 0.960 85 Y CA -0.983 57.179 58.100 0.103 0.000 1.164 85 Y CB 0.937 39.512 38.460 0.191 0.000 1.155 85 Y HN 0.620 nan 8.280 nan 0.000 0.478 86 Y N 3.037 123.646 120.300 0.515 0.000 2.356 86 Y HA 0.371 4.922 4.550 0.002 0.000 0.334 86 Y C 0.512 176.588 175.900 0.293 0.000 0.958 86 Y CA -1.224 57.114 58.100 0.397 0.000 1.196 86 Y CB 0.815 39.498 38.460 0.372 0.000 1.137 86 Y HN 0.744 nan 8.280 nan 0.000 0.485 87 c N 2.940 121.522 118.600 -0.031 0.000 2.580 87 c HA 0.657 5.228 4.570 0.001 0.000 0.371 87 c C -0.298 173.664 174.090 -0.214 0.000 1.308 87 c CA -0.423 55.486 56.329 -0.700 0.000 2.428 87 c CB 1.141 42.830 42.510 -1.368 0.000 2.529 87 c HN 0.854 nan 8.230 nan 0.000 0.657 88 Q N 1.747 121.345 119.800 -0.338 0.000 2.364 88 Q HA 0.313 4.654 4.340 0.001 0.000 0.251 88 Q C -1.409 174.452 176.000 -0.231 0.000 0.927 88 Q CA 0.034 55.649 55.803 -0.313 0.000 0.924 88 Q CB 1.994 30.515 28.738 -0.362 0.000 1.419 88 Q HN 1.040 nan 8.270 nan 0.000 0.427 89 Q N 2.153 121.813 119.800 -0.233 0.000 2.205 89 Q HA 0.499 4.840 4.340 0.001 0.000 0.249 89 Q C -0.424 175.594 176.000 0.030 0.000 0.948 89 Q CA -0.292 55.445 55.803 -0.110 0.000 0.895 89 Q CB 1.334 29.994 28.738 -0.131 0.000 1.249 89 Q HN 0.699 nan 8.270 nan 0.000 0.458 90 W N 1.267 122.558 121.300 -0.015 0.000 1.213 90 W HA 0.186 4.846 4.660 -0.001 0.000 0.194 90 W C 0.633 177.182 176.519 0.050 0.000 0.748 90 W CA 0.117 57.473 57.345 0.019 0.000 0.971 90 W CB 0.216 29.704 29.460 0.047 0.000 0.862 90 W HN 0.936 nan 8.180 nan 0.000 0.427 91 S N 0.168 116.024 115.700 0.259 0.000 2.442 91 S HA 0.012 4.482 4.470 0.001 0.000 0.236 91 S C 0.662 175.374 174.600 0.187 0.000 1.007 91 S CA 1.159 59.471 58.200 0.186 0.000 0.965 91 S CB 0.004 63.277 63.200 0.122 0.000 0.773 91 S HN -0.030 nan 8.310 nan 0.000 0.504 92 S N -0.110 115.711 115.700 0.202 0.000 2.548 92 S HA 0.519 4.990 4.470 0.001 0.000 0.286 92 S C -1.193 173.553 174.600 0.243 0.000 1.098 92 S CA -0.808 57.505 58.200 0.189 0.000 0.930 92 S CB 1.415 64.677 63.200 0.103 0.000 1.070 92 S HN 0.529 nan 8.310 nan 0.000 0.480 93 H N 2.537 121.697 119.070 0.151 0.000 2.473 93 H HA 0.576 5.133 4.556 0.001 0.000 0.327 93 H C -2.202 173.151 175.328 0.041 0.000 1.105 93 H CA -1.152 54.974 56.048 0.130 0.000 1.280 93 H CB 0.752 30.626 29.762 0.186 0.000 1.450 93 H HN 0.371 nan 8.280 nan 0.000 0.492 94 P HA 0.109 nan 4.420 nan 0.000 0.276 94 P C -0.980 175.998 177.300 -0.537 0.000 1.244 94 P CA -0.859 61.737 63.100 -0.840 0.000 0.801 94 P CB 0.951 32.275 31.700 -0.628 0.000 1.006 95 Q N 0.774 120.076 119.800 -0.829 0.000 2.361 95 Q HA 0.286 4.627 4.340 0.001 0.000 0.276 95 Q C -0.296 175.399 176.000 -0.509 0.000 1.022 95 Q CA 0.167 55.473 55.803 -0.829 0.000 0.898 95 Q CB -0.735 27.044 28.738 -1.599 0.000 1.246 95 Q HN 0.562 nan 8.270 nan 0.000 0.410 96 T N -0.574 113.753 114.554 -0.379 0.000 2.906 96 T HA 0.744 5.095 4.350 0.001 0.000 0.295 96 T C -0.441 174.110 174.700 -0.248 0.000 1.061 96 T CA -0.698 61.281 62.100 -0.202 0.000 1.000 96 T CB 0.793 69.596 68.868 -0.108 0.000 1.103 96 T HN 0.398 nan 8.240 nan 0.000 0.486 97 F N 0.196 120.079 119.950 -0.111 0.000 2.457 97 F HA 0.699 5.226 4.527 0.001 0.000 0.330 97 F C 1.421 177.217 175.800 -0.007 0.000 1.069 97 F CA -0.571 57.397 58.000 -0.053 0.000 1.009 97 F CB 1.156 40.104 39.000 -0.087 0.000 1.276 97 F HN 0.951 nan 8.300 nan 0.000 0.492 98 G N -0.366 108.591 108.800 0.262 0.000 2.580 98 G HA2 0.383 4.344 3.960 0.001 0.000 0.278 98 G HA3 0.383 4.344 3.960 0.001 0.000 0.278 98 G C 0.878 175.967 174.900 0.314 0.000 1.212 98 G CA -0.282 44.945 45.100 0.211 0.000 0.939 98 G HN 0.896 nan 8.290 nan 0.000 0.513 99 G N -1.477 107.455 108.800 0.220 0.000 2.650 99 G HA2 0.467 4.427 3.960 0.001 0.000 0.214 99 G HA3 0.467 4.427 3.960 0.001 0.000 0.214 99 G C 0.983 176.020 174.900 0.229 0.000 1.136 99 G CA 0.957 46.188 45.100 0.219 0.000 0.789 99 G HN 1.970 nan 8.290 nan 0.000 0.536 100 G N -1.758 107.098 108.800 0.093 0.000 2.719 100 G HA2 0.091 4.051 3.960 0.001 0.000 0.686 100 G HA3 0.091 4.051 3.960 0.001 0.000 0.686 100 G C -0.571 174.247 174.900 -0.137 0.000 1.201 100 G CA -0.324 44.533 45.100 -0.404 0.000 0.768 100 G HN 0.517 nan 8.290 nan 0.000 0.629 101 T N 1.823 116.326 114.554 -0.085 0.000 2.809 101 T HA 0.516 4.867 4.350 0.001 0.000 0.284 101 T C 0.284 174.982 174.700 -0.003 0.000 0.992 101 T CA -0.513 61.607 62.100 0.033 0.000 0.957 101 T CB 1.331 70.294 68.868 0.159 0.000 0.942 101 T HN 0.675 nan 8.240 nan 0.000 0.439 102 K N 3.998 124.391 120.400 -0.011 0.000 2.267 102 K HA 0.433 4.753 4.320 0.001 0.000 0.282 102 K C -0.712 175.919 176.600 0.052 0.000 1.078 102 K CA -0.704 55.573 56.287 -0.016 0.000 0.903 102 K CB 0.411 32.900 32.500 -0.019 0.000 1.111 102 K HN 0.350 nan 8.250 nan 0.000 0.475 103 L N 4.249 125.521 121.223 0.081 0.000 2.276 103 L HA 0.314 4.655 4.340 0.001 0.000 0.286 103 L C -0.908 176.016 176.870 0.090 0.000 1.061 103 L CA 0.375 55.293 54.840 0.130 0.000 0.807 103 L CB 1.087 43.300 42.059 0.257 0.000 1.177 103 L HN 0.655 nan 8.230 nan 0.000 0.429 104 E N 4.883 125.142 120.200 0.099 0.000 2.266 104 E HA 0.377 4.728 4.350 0.001 0.000 0.268 104 E C -0.886 175.768 176.600 0.091 0.000 0.879 104 E CA -0.856 55.603 56.400 0.099 0.000 0.762 104 E CB 2.209 32.005 29.700 0.159 0.000 1.199 104 E HN 0.536 nan 8.360 nan 0.000 0.422 105 I N 3.332 123.930 120.570 0.046 0.000 2.578 105 I HA -0.036 4.135 4.170 0.001 0.000 0.286 105 I C 0.338 176.449 176.117 -0.009 0.000 1.126 105 I CA 0.197 61.498 61.300 0.001 0.000 1.380 105 I CB -0.121 37.848 38.000 -0.051 0.000 1.408 105 I HN 0.318 nan 8.210 nan 0.000 0.532 106 L N 8.708 129.932 121.223 0.001 0.000 2.426 106 L HA 0.359 4.700 4.340 0.001 0.000 0.271 106 L C 0.379 177.085 176.870 -0.273 0.000 1.169 106 L CA 0.111 54.925 54.840 -0.042 0.000 0.836 106 L CB 0.210 42.305 42.059 0.061 0.000 1.112 106 L HN 0.718 nan 8.230 nan 0.000 0.465 107 R N 3.721 123.841 120.500 -0.633 0.000 2.810 107 R HA 0.806 5.147 4.340 0.001 0.000 0.266 107 R C -1.256 174.821 176.300 -0.371 0.000 1.061 107 R CA -0.686 55.110 56.100 -0.507 0.000 0.943 107 R CB 0.831 30.818 30.300 -0.523 0.000 1.237 107 R HN 0.576 nan 8.270 nan 0.000 0.459 108 A N 1.280 123.997 122.820 -0.172 0.000 2.477 108 A HA 0.196 4.517 4.320 0.001 0.000 0.246 108 A C -0.609 177.013 177.584 0.063 0.000 1.078 108 A CA -0.125 51.897 52.037 -0.025 0.000 0.770 108 A CB -0.280 18.716 19.000 -0.006 0.000 1.011 108 A HN 0.656 nan 8.150 nan 0.000 0.494 109 D N 0.438 120.957 120.400 0.198 0.000 2.474 109 D HA 0.380 5.021 4.640 0.001 0.000 0.232 109 D C 0.253 176.721 176.300 0.280 0.000 1.177 109 D CA 1.822 56.023 54.000 0.335 0.000 0.876 109 D CB 0.492 41.453 40.800 0.269 0.000 1.208 109 D HN 0.813 nan 8.370 nan 0.000 0.464 110 A N 0.537 123.583 122.820 0.376 0.000 2.455 110 A HA 0.708 5.029 4.320 0.001 0.000 0.300 110 A C -0.780 176.952 177.584 0.246 0.000 1.040 110 A CA -0.628 51.569 52.037 0.267 0.000 0.697 110 A CB 1.578 20.707 19.000 0.214 0.000 1.265 110 A HN 0.554 nan 8.150 nan 0.000 0.407 111 A N 3.557 126.474 122.820 0.161 0.000 2.331 111 A HA 0.788 5.109 4.320 0.001 0.000 0.283 111 A C -2.334 175.274 177.584 0.039 0.000 1.142 111 A CA -1.568 50.513 52.037 0.073 0.000 0.812 111 A CB -0.187 18.873 19.000 0.099 0.000 1.074 111 A HN 0.604 nan 8.150 nan 0.000 0.497 112 P HA 0.123 nan 4.420 nan 0.000 0.269 112 P C -0.327 176.997 177.300 0.040 0.000 1.209 112 P CA 0.202 63.312 63.100 0.017 0.000 0.776 112 P CB 0.395 31.974 31.700 -0.203 0.000 0.876 113 T N 1.618 116.224 114.554 0.086 0.000 3.598 113 T HA 0.211 4.562 4.350 0.001 0.000 0.343 113 T C 0.484 175.231 174.700 0.078 0.000 1.697 113 T CA -0.443 61.698 62.100 0.069 0.000 1.247 113 T CB -0.706 68.206 68.868 0.073 0.000 1.210 113 T HN 0.110 nan 8.240 nan 0.000 0.820 114 V N 2.526 122.464 119.914 0.040 0.000 2.694 114 V HA 0.170 4.290 4.120 0.001 0.000 0.306 114 V C 0.604 176.729 176.094 0.052 0.000 1.054 114 V CA 0.183 62.503 62.300 0.034 0.000 1.161 114 V CB 0.457 32.261 31.823 -0.032 0.000 0.916 114 V HN 0.746 nan 8.190 nan 0.000 0.490 115 S N 4.884 120.648 115.700 0.107 0.000 2.677 115 S HA 0.580 5.051 4.470 0.001 0.000 0.283 115 S C -0.629 173.988 174.600 0.029 0.000 1.159 115 S CA -0.417 57.822 58.200 0.064 0.000 1.001 115 S CB 1.609 64.961 63.200 0.253 0.000 1.032 115 S HN 0.664 nan 8.310 nan 0.000 0.487 116 I N 3.284 123.743 120.570 -0.185 0.000 2.412 116 I HA 0.656 4.827 4.170 0.001 0.000 0.296 116 I C -1.739 174.120 176.117 -0.431 0.000 0.987 116 I CA -0.902 60.327 61.300 -0.119 0.000 1.180 116 I CB 0.743 38.744 38.000 0.003 0.000 1.340 116 I HN 0.520 nan 8.210 nan 0.000 0.455 117 F N 7.305 127.140 119.950 -0.191 0.000 2.540 117 F HA 0.557 5.085 4.527 0.002 0.000 0.317 117 F C -2.287 173.277 175.800 -0.393 0.000 1.104 117 F CA -2.269 55.557 58.000 -0.290 0.000 0.913 117 F CB 1.545 40.404 39.000 -0.236 0.000 1.170 117 F HN 0.260 nan 8.300 nan 0.000 0.450 118 P HA 0.293 nan 4.420 nan 0.000 0.284 118 P C -2.671 174.546 177.300 -0.139 0.000 1.253 118 P CA -1.841 61.021 63.100 -0.397 0.000 0.800 118 P CB 0.246 31.651 31.700 -0.493 0.000 0.961 119 P HA -0.055 nan 4.420 nan 0.000 0.259 119 P C 0.215 177.448 177.300 -0.112 0.000 1.163 119 P CA 0.625 63.600 63.100 -0.209 0.000 0.760 119 P CB -0.168 31.264 31.700 -0.446 0.000 0.762 120 S N 1.680 117.325 115.700 -0.091 0.000 2.566 120 S HA -0.006 4.465 4.470 0.001 0.000 0.280 120 S C 1.566 176.145 174.600 -0.034 0.000 1.343 120 S CA 0.119 58.290 58.200 -0.048 0.000 1.036 120 S CB 0.316 63.487 63.200 -0.048 0.000 0.866 120 S HN 0.540 nan 8.310 nan 0.000 0.526 121 S N 1.178 116.874 115.700 -0.007 0.000 2.419 121 S HA -0.174 4.296 4.470 0.001 0.000 0.233 121 S C 1.247 175.845 174.600 -0.004 0.000 1.016 121 S CA 1.124 59.328 58.200 0.007 0.000 0.974 121 S CB -0.631 62.580 63.200 0.019 0.000 0.786 121 S HN 0.797 nan 8.310 nan 0.000 0.492 122 E N 1.382 121.573 120.200 -0.014 0.000 2.072 122 E HA -0.053 4.298 4.350 0.001 0.000 0.190 122 E C 2.247 178.831 176.600 -0.027 0.000 0.982 122 E CA 1.052 57.442 56.400 -0.017 0.000 0.803 122 E CB -0.380 29.309 29.700 -0.018 0.000 0.755 122 E HN 0.666 nan 8.360 nan 0.000 0.453 123 Q N 0.307 120.080 119.800 -0.044 0.000 2.124 123 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 123 Q C 2.039 178.005 176.000 -0.056 0.000 0.977 123 Q CA 0.979 56.746 55.803 -0.060 0.000 0.850 123 Q CB -0.017 28.667 28.738 -0.091 0.000 0.901 123 Q HN 0.323 nan 8.270 nan 0.000 0.429 124 L N -0.132 121.062 121.223 -0.048 0.000 2.093 124 L HA -0.106 4.235 4.340 0.001 0.000 0.208 124 L C 1.655 178.524 176.870 -0.001 0.000 1.085 124 L CA 1.097 55.923 54.840 -0.023 0.000 0.755 124 L CB -0.128 41.936 42.059 0.007 0.000 0.904 124 L HN 0.120 nan 8.230 nan 0.000 0.435 125 T N -1.389 113.164 114.554 -0.002 0.000 3.584 125 T HA 0.007 4.358 4.350 0.001 0.000 0.252 125 T C 1.107 175.804 174.700 -0.006 0.000 1.103 125 T CA 0.440 62.541 62.100 0.001 0.000 0.977 125 T CB -0.126 68.743 68.868 0.002 0.000 1.044 125 T HN 0.181 nan 8.240 nan 0.000 0.589 126 S N -0.662 115.032 115.700 -0.011 0.000 2.800 126 S HA 0.433 4.904 4.470 0.001 0.000 0.266 126 S C 1.615 176.206 174.600 -0.015 0.000 1.029 126 S CA -0.015 58.176 58.200 -0.015 0.000 1.302 126 S CB 0.878 64.064 63.200 -0.023 0.000 1.212 126 S HN 0.621 nan 8.310 nan 0.000 0.683 127 G N 1.255 110.049 108.800 -0.011 0.000 2.213 127 G HA2 -0.135 3.826 3.960 0.001 0.000 0.236 127 G HA3 -0.135 3.826 3.960 0.001 0.000 0.236 127 G C 0.294 175.183 174.900 -0.018 0.000 0.991 127 G CA -0.165 44.932 45.100 -0.005 0.000 0.629 127 G HN 0.879 nan 8.290 nan 0.000 0.517 128 G N -0.475 108.299 108.800 -0.043 0.000 2.434 128 G HA2 0.832 4.793 3.960 0.001 0.000 0.330 128 G HA3 0.832 4.793 3.960 0.001 0.000 0.330 128 G C -0.330 174.490 174.900 -0.133 0.000 1.155 128 G CA 0.078 45.133 45.100 -0.075 0.000 0.917 128 G HN 1.640 nan 8.290 nan 0.000 0.493 129 A N 0.622 123.322 122.820 -0.199 0.000 2.530 129 A HA 0.677 4.998 4.320 0.001 0.000 0.279 129 A C -0.347 177.018 177.584 -0.365 0.000 1.109 129 A CA -0.454 51.358 52.037 -0.376 0.000 0.763 129 A CB 1.281 19.879 19.000 -0.670 0.000 1.257 129 A HN 0.658 nan 8.150 nan 0.000 0.424 130 S N 1.205 116.716 115.700 -0.315 0.000 2.433 130 S HA 0.480 4.950 4.470 0.001 0.000 0.310 130 S C -0.128 174.304 174.600 -0.280 0.000 1.097 130 S CA -0.421 57.611 58.200 -0.279 0.000 1.103 130 S CB 1.255 64.333 63.200 -0.203 0.000 0.992 130 S HN 0.635 nan 8.310 nan 0.000 0.469 131 V N 4.956 124.685 119.914 -0.308 0.000 2.334 131 V HA 0.256 4.377 4.120 0.001 0.000 0.267 131 V C 0.173 176.237 176.094 -0.049 0.000 1.040 131 V CA -0.639 61.564 62.300 -0.162 0.000 0.866 131 V CB 0.596 32.328 31.823 -0.151 0.000 1.019 131 V HN 0.651 nan 8.190 nan 0.000 0.468 132 V N 3.723 123.615 119.914 -0.036 0.000 2.732 132 V HA 0.319 4.440 4.120 0.001 0.000 0.297 132 V C 0.256 176.379 176.094 0.047 0.000 1.060 132 V CA -0.310 61.919 62.300 -0.119 0.000 1.038 132 V CB 1.506 33.052 31.823 -0.462 0.000 1.003 132 V HN 0.963 nan 8.190 nan 0.000 0.481 133 c N 5.967 124.568 118.600 0.002 0.000 2.522 133 c HA 0.589 5.160 4.570 0.001 0.000 0.344 133 c C -0.759 173.324 174.090 -0.012 0.000 1.104 133 c CA -0.769 55.569 56.329 0.016 0.000 1.317 133 c CB -0.275 42.208 42.510 -0.045 0.000 1.896 133 c HN 0.666 nan 8.230 nan 0.000 0.443 134 F N 5.798 125.842 119.950 0.158 0.000 2.420 134 F HA 0.552 5.080 4.527 0.001 0.000 0.352 134 F C 0.389 176.225 175.800 0.060 0.000 1.108 134 F CA -0.712 57.349 58.000 0.101 0.000 1.162 134 F CB 0.990 40.078 39.000 0.146 0.000 1.118 134 F HN 0.339 nan 8.300 nan 0.000 0.510 135 L N 4.935 126.321 121.223 0.270 0.000 2.301 135 L HA 0.415 4.756 4.340 0.001 0.000 0.278 135 L C -0.476 176.595 176.870 0.334 0.000 1.022 135 L CA -0.254 54.692 54.840 0.177 0.000 0.854 135 L CB 0.520 42.580 42.059 0.002 0.000 1.226 135 L HN 0.591 nan 8.230 nan 0.000 0.429 136 N N 3.955 122.816 118.700 0.268 0.000 2.362 136 N HA 0.343 5.084 4.740 0.001 0.000 0.298 136 N C -0.818 174.835 175.510 0.238 0.000 1.048 136 N CA -0.866 52.307 53.050 0.205 0.000 0.858 136 N CB 1.184 39.718 38.487 0.079 0.000 1.218 136 N HN 0.532 nan 8.380 nan 0.000 0.488 137 N N 1.702 120.472 118.700 0.118 0.000 2.568 137 N HA -0.183 4.557 4.740 0.001 0.000 0.277 137 N C -1.514 174.102 175.510 0.175 0.000 1.200 137 N CA 0.938 54.021 53.050 0.056 0.000 0.702 137 N CB -1.162 37.353 38.487 0.047 0.000 0.889 137 N HN 0.449 nan 8.380 nan 0.000 0.546 138 F N -0.844 119.157 119.950 0.084 0.000 2.643 138 F HA 0.802 5.330 4.527 0.001 0.000 0.314 138 F C -1.170 174.806 175.800 0.293 0.000 1.096 138 F CA -1.292 56.748 58.000 0.068 0.000 0.953 138 F CB 1.405 40.298 39.000 -0.178 0.000 1.345 138 F HN 0.069 nan 8.300 nan 0.000 0.468 139 Y N 2.476 123.007 120.300 0.385 0.000 2.482 139 Y HA 0.594 5.144 4.550 0.001 0.000 0.334 139 Y C -2.904 173.313 175.900 0.528 0.000 1.091 139 Y CA -2.114 56.240 58.100 0.423 0.000 1.027 139 Y CB 2.701 41.308 38.460 0.245 0.000 1.306 139 Y HN 0.521 nan 8.280 nan 0.000 0.446 140 P HA 0.116 nan 4.420 nan 0.000 0.289 140 P C -0.455 176.816 177.300 -0.048 0.000 1.299 140 P CA -0.173 62.597 63.100 -0.550 0.000 0.766 140 P CB 0.845 32.251 31.700 -0.490 0.000 1.226 141 K N -1.160 118.916 120.400 -0.539 0.000 2.574 141 K HA 0.006 4.327 4.320 0.001 0.000 0.193 141 K C -0.563 176.014 176.600 -0.038 0.000 1.035 141 K CA 0.705 56.615 56.287 -0.629 0.000 0.982 141 K CB -0.684 30.941 32.500 -1.457 0.000 0.795 141 K HN 0.203 nan 8.250 nan 0.000 0.491 142 D N 1.521 121.935 120.400 0.023 0.000 2.316 142 D HA 0.382 5.023 4.640 0.001 0.000 0.245 142 D C -1.038 175.391 176.300 0.214 0.000 1.171 142 D CA -0.014 54.028 54.000 0.070 0.000 0.856 142 D CB 0.957 41.739 40.800 -0.031 0.000 1.090 142 D HN 0.201 nan 8.370 nan 0.000 0.476 143 I N 2.183 122.882 120.570 0.215 0.000 2.841 143 I HA 0.334 4.505 4.170 0.001 0.000 0.298 143 I C -1.603 174.601 176.117 0.146 0.000 1.304 143 I CA -0.740 60.637 61.300 0.129 0.000 1.019 143 I CB 1.788 39.711 38.000 -0.128 0.000 1.282 143 I HN 0.134 nan 8.210 nan 0.000 0.432 144 N N 4.375 123.114 118.700 0.065 0.000 2.319 144 N HA 0.671 5.412 4.740 0.001 0.000 0.305 144 N C -1.537 173.977 175.510 0.007 0.000 1.103 144 N CA -0.401 52.690 53.050 0.069 0.000 0.815 144 N CB 2.684 41.201 38.487 0.050 0.000 1.288 144 N HN 0.282 nan 8.380 nan 0.000 0.493 145 V N 1.069 120.994 119.914 0.019 0.000 2.604 145 V HA 0.571 4.692 4.120 0.001 0.000 0.305 145 V C -1.078 175.007 176.094 -0.015 0.000 1.043 145 V CA -0.561 61.709 62.300 -0.051 0.000 0.888 145 V CB 1.542 33.320 31.823 -0.074 0.000 0.995 145 V HN 0.544 nan 8.190 nan 0.000 0.429 146 K N 5.179 125.522 120.400 -0.095 0.000 2.535 146 K HA 0.400 4.721 4.320 0.001 0.000 0.250 146 K C -2.006 174.534 176.600 -0.099 0.000 0.948 146 K CA -0.543 55.735 56.287 -0.016 0.000 0.796 146 K CB 1.623 34.119 32.500 -0.008 0.000 1.216 146 K HN 0.690 nan 8.250 nan 0.000 0.432 147 W N 3.033 124.341 121.300 0.013 0.000 2.417 147 W HA 0.400 5.061 4.660 0.001 0.000 0.317 147 W C -0.079 176.451 176.519 0.018 0.000 1.121 147 W CA -0.470 56.891 57.345 0.026 0.000 1.208 147 W CB 1.321 30.802 29.460 0.034 0.000 1.253 147 W HN 0.210 nan 8.180 nan 0.000 0.533 148 K N 4.250 124.797 120.400 0.245 0.000 2.559 148 K HA 0.426 4.747 4.320 0.001 0.000 0.249 148 K C -0.841 175.816 176.600 0.095 0.000 0.958 148 K CA -0.570 55.791 56.287 0.124 0.000 0.901 148 K CB 1.235 33.758 32.500 0.037 0.000 1.124 148 K HN 0.345 nan 8.250 nan 0.000 0.437 149 I N 3.153 123.735 120.570 0.021 0.000 2.325 149 I HA 0.038 4.209 4.170 0.001 0.000 0.291 149 I C -0.081 175.875 176.117 -0.269 0.000 1.019 149 I CA -0.145 61.039 61.300 -0.193 0.000 1.302 149 I CB 0.868 38.707 38.000 -0.267 0.000 1.401 149 I HN 0.662 nan 8.210 nan 0.000 0.485 150 D N 5.643 125.846 120.400 -0.328 0.000 2.689 150 D HA -0.180 4.461 4.640 0.001 0.000 0.237 150 D C 1.099 177.333 176.300 -0.111 0.000 1.148 150 D CA 1.469 55.356 54.000 -0.189 0.000 0.656 150 D CB -0.908 39.850 40.800 -0.071 0.000 1.050 150 D HN 1.119 nan 8.370 nan 0.000 0.426 151 G N -0.531 108.209 108.800 -0.101 0.000 2.283 151 G HA2 -0.271 3.690 3.960 0.001 0.000 0.280 151 G HA3 -0.271 3.690 3.960 0.001 0.000 0.280 151 G C 0.197 175.074 174.900 -0.038 0.000 1.029 151 G CA 0.947 46.013 45.100 -0.057 0.000 0.840 151 G HN 0.882 nan 8.290 nan 0.000 0.505 152 S N -0.985 114.690 115.700 -0.041 0.000 2.547 152 S HA 0.520 4.991 4.470 0.001 0.000 0.281 152 S C -0.018 174.582 174.600 -0.001 0.000 1.118 152 S CA -0.350 57.837 58.200 -0.022 0.000 0.947 152 S CB 1.486 64.670 63.200 -0.027 0.000 1.053 152 S HN 0.486 nan 8.310 nan 0.000 0.482 153 E N 1.876 122.087 120.200 0.018 0.000 2.442 153 E HA 0.082 4.433 4.350 0.001 0.000 0.262 153 E C -0.440 176.191 176.600 0.053 0.000 1.004 153 E CA 0.195 56.623 56.400 0.046 0.000 0.928 153 E CB 0.451 30.175 29.700 0.040 0.000 0.937 153 E HN 0.420 nan 8.360 nan 0.000 0.446 154 R N 2.740 123.298 120.500 0.098 0.000 2.502 154 R HA 0.133 4.474 4.340 0.001 0.000 0.298 154 R C -0.377 175.981 176.300 0.095 0.000 1.018 154 R CA -0.094 56.053 56.100 0.079 0.000 0.899 154 R CB 1.005 31.347 30.300 0.070 0.000 1.181 154 R HN 0.581 nan 8.270 nan 0.000 0.444 155 Q N 1.778 121.612 119.800 0.057 0.000 2.217 155 Q HA 0.263 4.604 4.340 0.001 0.000 0.217 155 Q C -0.639 175.377 176.000 0.027 0.000 0.844 155 Q CA 0.012 55.850 55.803 0.059 0.000 0.957 155 Q CB 0.735 29.505 28.738 0.054 0.000 1.127 155 Q HN 0.526 nan 8.270 nan 0.000 0.503 156 N N -0.318 118.382 118.700 0.001 0.000 2.417 156 N HA 0.453 5.194 4.740 0.001 0.000 0.274 156 N C 0.038 175.513 175.510 -0.058 0.000 0.987 156 N CA 0.125 53.165 53.050 -0.017 0.000 0.912 156 N CB 1.817 40.299 38.487 -0.008 0.000 1.177 156 N HN 0.127 nan 8.380 nan 0.000 0.490 157 G N 0.034 108.795 108.800 -0.064 0.000 2.134 157 G HA2 -0.218 3.743 3.960 0.001 0.000 0.209 157 G HA3 -0.218 3.743 3.960 0.001 0.000 0.209 157 G C -0.420 174.384 174.900 -0.160 0.000 0.993 157 G CA -0.305 44.732 45.100 -0.104 0.000 0.669 157 G HN 0.450 nan 8.290 nan 0.000 0.519 158 V N 1.134 120.975 119.914 -0.121 0.000 2.539 158 V HA 0.755 4.876 4.120 0.001 0.000 0.292 158 V C 0.559 176.631 176.094 -0.036 0.000 1.045 158 V CA -0.532 61.697 62.300 -0.117 0.000 0.945 158 V CB 1.825 33.637 31.823 -0.018 0.000 0.993 158 V HN 0.294 nan 8.190 nan 0.000 0.464 159 L N 4.853 126.057 121.223 -0.031 0.000 2.441 159 L HA 0.551 4.892 4.340 0.001 0.000 0.270 159 L C -0.721 176.141 176.870 -0.012 0.000 0.973 159 L CA -0.508 54.330 54.840 -0.004 0.000 0.842 159 L CB 1.959 44.009 42.059 -0.016 0.000 1.239 159 L HN 0.610 nan 8.230 nan 0.000 0.406 160 N N 1.548 120.227 118.700 -0.035 0.000 2.417 160 N HA 0.434 5.175 4.740 0.001 0.000 0.300 160 N C -0.865 174.520 175.510 -0.208 0.000 1.102 160 N CA -0.402 52.515 53.050 -0.222 0.000 0.886 160 N CB 2.380 40.596 38.487 -0.450 0.000 1.203 160 N HN 0.346 nan 8.380 nan 0.000 0.496 161 S N 1.453 116.982 115.700 -0.286 0.000 2.775 161 S HA 0.315 4.786 4.470 0.001 0.000 0.277 161 S C -1.227 173.358 174.600 -0.026 0.000 1.156 161 S CA -0.762 57.421 58.200 -0.028 0.000 1.081 161 S CB 0.280 63.507 63.200 0.045 0.000 1.054 161 S HN 0.382 nan 8.310 nan 0.000 0.482 162 W N 3.867 125.232 121.300 0.108 0.000 2.272 162 W HA 0.255 4.916 4.660 0.001 0.000 0.318 162 W C 0.898 177.473 176.519 0.093 0.000 1.255 162 W CA -0.675 56.742 57.345 0.119 0.000 1.200 162 W CB 1.048 30.569 29.460 0.102 0.000 1.170 162 W HN 0.598 nan 8.180 nan 0.000 0.549 163 T N -0.672 114.052 114.554 0.283 0.000 2.882 163 T HA 0.097 4.448 4.350 0.001 0.000 0.287 163 T C 0.093 174.933 174.700 0.234 0.000 1.014 163 T CA -0.800 61.411 62.100 0.185 0.000 1.049 163 T CB 1.666 70.583 68.868 0.082 0.000 1.001 163 T HN 0.209 nan 8.240 nan 0.000 0.525 164 D N 0.609 121.100 120.400 0.152 0.000 2.360 164 D HA 0.050 4.691 4.640 0.001 0.000 0.242 164 D C 0.513 176.831 176.300 0.031 0.000 1.184 164 D CA -0.088 53.997 54.000 0.141 0.000 0.930 164 D CB 0.683 41.526 40.800 0.073 0.000 1.161 164 D HN 0.615 nan 8.370 nan 0.000 0.447 165 Q N 0.856 120.606 119.800 -0.082 0.000 2.342 165 Q HA -0.126 4.215 4.340 0.001 0.000 0.330 165 Q C -0.574 175.284 176.000 -0.237 0.000 1.117 165 Q CA 0.392 55.950 55.803 -0.408 0.000 1.010 165 Q CB 0.487 28.997 28.738 -0.379 0.000 1.204 165 Q HN 0.295 nan 8.270 nan 0.000 0.400 166 D N 0.155 120.393 120.400 -0.269 0.000 2.345 166 D HA 0.021 4.662 4.640 0.001 0.000 0.247 166 D C 0.503 176.730 176.300 -0.122 0.000 1.108 166 D CA 0.259 54.161 54.000 -0.162 0.000 0.894 166 D CB 0.987 41.694 40.800 -0.154 0.000 1.203 166 D HN 0.503 nan 8.370 nan 0.000 0.430 167 S N 2.614 118.262 115.700 -0.085 0.000 2.562 167 S HA 0.021 4.492 4.470 0.001 0.000 0.221 167 S C 1.214 175.780 174.600 -0.056 0.000 0.975 167 S CA 0.243 58.405 58.200 -0.063 0.000 0.918 167 S CB 0.175 63.347 63.200 -0.047 0.000 0.772 167 S HN 0.334 nan 8.310 nan 0.000 0.531 168 K N 1.132 121.495 120.400 -0.062 0.000 2.399 168 K HA 0.168 4.489 4.320 0.001 0.000 0.196 168 K C 0.358 176.924 176.600 -0.057 0.000 1.103 168 K CA 1.201 57.458 56.287 -0.051 0.000 0.986 168 K CB 0.451 32.925 32.500 -0.043 0.000 0.952 168 K HN 0.645 nan 8.250 nan 0.000 0.541 169 D N -2.304 118.050 120.400 -0.076 0.000 2.497 169 D HA 0.055 4.696 4.640 0.001 0.000 0.256 169 D C -0.287 175.943 176.300 -0.116 0.000 1.273 169 D CA 0.055 54.006 54.000 -0.081 0.000 0.812 169 D CB 0.278 41.041 40.800 -0.063 0.000 1.190 169 D HN -0.159 nan 8.370 nan 0.000 0.524 170 S N -0.295 115.320 115.700 -0.143 0.000 3.587 170 S HA -0.159 4.312 4.470 0.001 0.000 0.337 170 S C 0.302 174.749 174.600 -0.255 0.000 1.119 170 S CA 1.017 59.094 58.200 -0.204 0.000 0.976 170 S CB -2.748 60.345 63.200 -0.178 0.000 0.922 170 S HN 0.852 nan 8.310 nan 0.000 0.503 171 T N -0.742 113.677 114.554 -0.225 0.000 2.829 171 T HA 0.674 5.025 4.350 0.001 0.000 0.282 171 T C 0.010 174.485 174.700 -0.375 0.000 0.990 171 T CA -0.767 61.210 62.100 -0.206 0.000 1.028 171 T CB 0.769 69.588 68.868 -0.082 0.000 0.951 171 T HN 0.185 nan 8.240 nan 0.000 0.460 172 Y N 1.372 121.474 120.300 -0.330 0.000 2.426 172 Y HA 0.453 5.004 4.550 0.001 0.000 0.344 172 Y C 1.297 176.749 175.900 -0.747 0.000 1.256 172 Y CA -0.120 57.677 58.100 -0.505 0.000 1.451 172 Y CB 0.710 38.831 38.460 -0.566 0.000 1.342 172 Y HN 0.744 nan 8.280 nan 0.000 0.600 173 S N 1.856 117.436 115.700 -0.200 0.000 2.704 173 S HA 0.732 5.203 4.470 0.001 0.000 0.296 173 S C -1.074 173.646 174.600 0.201 0.000 1.138 173 S CA -0.991 57.205 58.200 -0.007 0.000 0.875 173 S CB 2.144 65.344 63.200 -0.002 0.000 1.151 173 S HN 0.611 nan 8.310 nan 0.000 0.500 174 M N 1.956 121.709 119.600 0.255 0.000 2.534 174 M HA 0.437 4.918 4.480 0.001 0.000 0.280 174 M C -1.904 174.441 176.300 0.075 0.000 1.217 174 M CA -0.398 54.923 55.300 0.037 0.000 0.893 174 M CB 2.235 34.770 32.600 -0.109 0.000 1.730 174 M HN 0.817 nan 8.290 nan 0.000 0.483 175 S N 1.324 117.022 115.700 -0.004 0.000 2.594 175 S HA 0.619 5.090 4.470 0.001 0.000 0.296 175 S C -1.185 173.414 174.600 -0.001 0.000 1.124 175 S CA -0.587 57.705 58.200 0.153 0.000 1.011 175 S CB 1.906 65.305 63.200 0.332 0.000 1.016 175 S HN 0.616 nan 8.310 nan 0.000 0.485 176 S N 2.583 118.313 115.700 0.051 0.000 2.474 176 S HA 0.665 5.136 4.470 0.001 0.000 0.321 176 S C -0.717 174.025 174.600 0.236 0.000 1.080 176 S CA -0.376 57.908 58.200 0.141 0.000 1.106 176 S CB 0.565 63.909 63.200 0.241 0.000 0.984 176 S HN 0.814 nan 8.310 nan 0.000 0.464 177 T N 5.572 120.175 114.554 0.081 0.000 2.786 177 T HA 0.429 4.780 4.350 0.001 0.000 0.283 177 T C -0.639 173.912 174.700 -0.248 0.000 0.992 177 T CA -0.478 61.585 62.100 -0.061 0.000 0.954 177 T CB 1.008 69.817 68.868 -0.098 0.000 0.934 177 T HN 0.567 nan 8.240 nan 0.000 0.440 178 L N 3.682 124.554 121.223 -0.586 0.000 2.275 178 L HA 0.672 5.013 4.340 0.001 0.000 0.288 178 L C -0.409 176.171 176.870 -0.482 0.000 1.046 178 L CA 0.218 54.595 54.840 -0.772 0.000 0.805 178 L CB 1.135 42.267 42.059 -1.544 0.000 1.193 178 L HN 0.578 nan 8.230 nan 0.000 0.426 179 T N 6.432 120.790 114.554 -0.326 0.000 2.792 179 T HA 0.669 5.020 4.350 0.001 0.000 0.280 179 T C -0.344 174.253 174.700 -0.172 0.000 0.990 179 T CA -0.382 61.580 62.100 -0.229 0.000 0.960 179 T CB 1.002 69.772 68.868 -0.163 0.000 0.939 179 T HN 0.506 nan 8.240 nan 0.000 0.439 180 L N 1.892 123.025 121.223 -0.150 0.000 2.303 180 L HA 0.645 4.986 4.340 0.001 0.000 0.256 180 L C 0.660 177.507 176.870 -0.038 0.000 1.034 180 L CA -1.341 53.462 54.840 -0.062 0.000 0.832 180 L CB 2.314 44.377 42.059 0.007 0.000 1.403 180 L HN 0.681 nan 8.230 nan 0.000 0.419 181 T N -2.967 111.595 114.554 0.014 0.000 2.913 181 T HA 0.129 4.479 4.350 0.001 0.000 0.297 181 T C 0.818 175.565 174.700 0.078 0.000 1.029 181 T CA -0.569 61.547 62.100 0.026 0.000 1.104 181 T CB 1.594 70.481 68.868 0.032 0.000 0.964 181 T HN 0.711 nan 8.240 nan 0.000 0.532 182 K N 1.481 121.923 120.400 0.069 0.000 2.020 182 K HA -0.235 4.086 4.320 0.001 0.000 0.212 182 K C 1.547 178.253 176.600 0.178 0.000 1.050 182 K CA 2.262 58.633 56.287 0.140 0.000 0.929 182 K CB -0.387 32.168 32.500 0.092 0.000 0.714 182 K HN 0.739 nan 8.250 nan 0.000 0.443 183 D N 0.251 120.713 120.400 0.103 0.000 2.116 183 D HA -0.226 4.415 4.640 0.001 0.000 0.193 183 D C 1.946 178.296 176.300 0.084 0.000 0.998 183 D CA 1.594 55.638 54.000 0.073 0.000 0.836 183 D CB -0.161 40.665 40.800 0.043 0.000 0.951 183 D HN 0.407 nan 8.370 nan 0.000 0.449 184 E N 0.663 120.932 120.200 0.115 0.000 2.051 184 E HA -0.239 4.112 4.350 0.001 0.000 0.192 184 E C 2.166 178.930 176.600 0.273 0.000 0.991 184 E CA 0.948 57.442 56.400 0.157 0.000 0.799 184 E CB -0.678 29.110 29.700 0.147 0.000 0.748 184 E HN 0.400 nan 8.360 nan 0.000 0.449 185 Y N 1.270 121.662 120.300 0.155 0.000 2.207 185 Y HA -0.122 4.429 4.550 0.002 0.000 0.287 185 Y C 1.637 177.688 175.900 0.253 0.000 1.156 185 Y CA 2.157 60.393 58.100 0.227 0.000 1.182 185 Y CB -0.034 38.475 38.460 0.083 0.000 0.979 185 Y HN 0.142 nan 8.280 nan 0.000 0.521 186 E N 0.270 120.488 120.200 0.030 0.000 2.435 186 E HA -0.072 4.278 4.350 0.001 0.000 0.195 186 E C 1.116 177.639 176.600 -0.128 0.000 1.029 186 E CA 0.412 56.746 56.400 -0.110 0.000 0.865 186 E CB -0.029 29.674 29.700 0.006 0.000 0.833 186 E HN 0.616 nan 8.360 nan 0.000 0.510 187 R N 0.617 121.029 120.500 -0.146 0.000 2.721 187 R HA 0.174 4.515 4.340 0.001 0.000 0.296 187 R C -0.088 175.846 176.300 -0.610 0.000 1.174 187 R CA 0.024 55.940 56.100 -0.307 0.000 1.129 187 R CB 0.014 30.139 30.300 -0.292 0.000 1.316 187 R HN 0.013 nan 8.270 nan 0.000 0.571 188 H N -0.741 118.237 119.070 -0.154 0.000 3.008 188 H HA 0.230 4.787 4.556 0.001 0.000 0.354 188 H C -0.547 174.563 175.328 -0.362 0.000 1.252 188 H CA -0.889 55.005 56.048 -0.256 0.000 1.117 188 H CB 1.964 31.548 29.762 -0.297 0.000 1.857 188 H HN 0.047 nan 8.280 nan 0.000 0.547 189 N N -0.100 118.422 118.700 -0.296 0.000 2.677 189 N HA -0.062 4.679 4.740 0.001 0.000 0.242 189 N C 0.079 175.306 175.510 -0.472 0.000 1.044 189 N CA 0.273 53.134 53.050 -0.315 0.000 0.934 189 N CB 0.953 39.326 38.487 -0.191 0.000 1.595 189 N HN 0.367 nan 8.380 nan 0.000 0.459 190 S N 0.045 115.450 115.700 -0.492 0.000 2.513 190 S HA 0.350 4.820 4.470 0.001 0.000 0.276 190 S C -1.407 172.793 174.600 -0.667 0.000 1.254 190 S CA -0.411 57.516 58.200 -0.454 0.000 1.053 190 S CB 0.137 63.185 63.200 -0.254 0.000 0.958 190 S HN 0.233 nan 8.310 nan 0.000 0.491 191 Y N 2.779 122.914 120.300 -0.275 0.000 2.349 191 Y HA 0.346 4.896 4.550 0.001 0.000 0.324 191 Y C 0.728 176.650 175.900 0.038 0.000 1.005 191 Y CA -0.810 57.240 58.100 -0.082 0.000 1.240 191 Y CB 1.879 40.297 38.460 -0.071 0.000 1.117 191 Y HN 0.809 nan 8.280 nan 0.000 0.463 192 T N -0.499 114.175 114.554 0.199 0.000 2.952 192 T HA 0.614 4.965 4.350 0.001 0.000 0.286 192 T C -0.851 173.788 174.700 -0.100 0.000 1.024 192 T CA -0.745 61.389 62.100 0.057 0.000 1.029 192 T CB 1.828 70.692 68.868 -0.006 0.000 1.094 192 T HN 0.698 nan 8.240 nan 0.000 0.515 193 c N 2.776 121.207 118.600 -0.282 0.000 2.679 193 c HA 0.520 5.091 4.570 0.001 0.000 0.354 193 c C -0.696 173.168 174.090 -0.377 0.000 1.067 193 c CA -0.397 55.555 56.329 -0.628 0.000 1.317 193 c CB -0.419 41.625 42.510 -0.777 0.000 1.843 193 c HN 1.012 nan 8.230 nan 0.000 0.459 194 E N 3.398 123.400 120.200 -0.330 0.000 2.175 194 E HA 0.603 4.953 4.350 0.001 0.000 0.278 194 E C -0.371 176.121 176.600 -0.180 0.000 0.969 194 E CA -0.236 56.048 56.400 -0.193 0.000 0.796 194 E CB 1.943 31.570 29.700 -0.122 0.000 1.104 194 E HN 0.794 nan 8.360 nan 0.000 0.395 195 A N 2.729 125.463 122.820 -0.143 0.000 2.267 195 A HA 0.357 4.678 4.320 0.001 0.000 0.315 195 A C -0.245 177.294 177.584 -0.075 0.000 1.297 195 A CA -0.686 51.271 52.037 -0.134 0.000 0.865 195 A CB 0.612 19.508 19.000 -0.173 0.000 1.165 195 A HN 0.484 nan 8.150 nan 0.000 0.513 196 T N 3.555 118.081 114.554 -0.047 0.000 3.145 196 T HA 0.240 4.590 4.350 0.001 0.000 0.348 196 T C 0.144 174.863 174.700 0.031 0.000 1.299 196 T CA 0.036 62.130 62.100 -0.009 0.000 1.037 196 T CB -0.560 68.302 68.868 -0.009 0.000 1.122 196 T HN 0.752 nan 8.240 nan 0.000 0.600 197 H N 1.832 120.853 119.070 -0.081 0.000 2.497 197 H HA 0.351 4.908 4.556 0.001 0.000 0.331 197 H C 1.244 176.557 175.328 -0.025 0.000 1.457 197 H CA -0.707 55.298 56.048 -0.071 0.000 1.459 197 H CB 1.229 30.935 29.762 -0.093 0.000 1.728 197 H HN 0.360 nan 8.280 nan 0.000 0.691 198 K N -0.392 119.522 120.400 -0.809 0.000 2.167 198 K HA -0.070 4.251 4.320 0.001 0.000 0.203 198 K C 1.703 178.150 176.600 -0.256 0.000 1.052 198 K CA 1.356 57.353 56.287 -0.483 0.000 0.956 198 K CB -0.016 32.180 32.500 -0.507 0.000 0.735 198 K HN 0.674 nan 8.250 nan 0.000 0.451 199 T N -1.750 112.699 114.554 -0.175 0.000 3.098 199 T HA -0.004 4.347 4.350 0.001 0.000 0.266 199 T C 0.761 175.497 174.700 0.060 0.000 1.145 199 T CA 0.162 62.305 62.100 0.072 0.000 1.092 199 T CB 0.114 69.146 68.868 0.274 0.000 0.908 199 T HN 0.013 nan 8.240 nan 0.000 0.526 200 S N -0.125 115.595 115.700 0.034 0.000 2.556 200 S HA 0.481 4.952 4.470 0.001 0.000 0.271 200 S C 0.977 175.579 174.600 0.004 0.000 1.135 200 S CA -0.094 58.121 58.200 0.025 0.000 0.858 200 S CB 1.687 64.909 63.200 0.037 0.000 1.114 200 S HN 0.336 nan 8.310 nan 0.000 0.468 201 T N 0.118 114.673 114.554 0.001 0.000 2.976 201 T HA 0.162 4.513 4.350 0.001 0.000 0.257 201 T C 0.846 175.543 174.700 -0.004 0.000 1.051 201 T CA 0.789 62.887 62.100 -0.005 0.000 1.141 201 T CB -0.536 68.329 68.868 -0.004 0.000 0.881 201 T HN 0.804 nan 8.240 nan 0.000 0.461 202 S N 3.344 119.043 115.700 -0.001 0.000 2.457 202 S HA 0.574 5.045 4.470 0.001 0.000 0.289 202 S C -2.758 171.839 174.600 -0.006 0.000 1.163 202 S CA -1.597 56.601 58.200 -0.005 0.000 1.078 202 S CB 0.975 64.173 63.200 -0.004 0.000 0.987 202 S HN 0.245 nan 8.310 nan 0.000 0.482 203 P HA 0.251 nan 4.420 nan 0.000 0.271 203 P C -0.485 176.796 177.300 -0.031 0.000 1.216 203 P CA -0.474 62.612 63.100 -0.023 0.000 0.776 203 P CB 0.434 32.113 31.700 -0.035 0.000 0.881 204 I N 2.988 123.535 120.570 -0.039 0.000 2.357 204 I HA 0.007 4.178 4.170 0.001 0.000 0.300 204 I C 0.850 176.929 176.117 -0.063 0.000 1.159 204 I CA -0.632 60.642 61.300 -0.042 0.000 1.339 204 I CB -0.030 37.945 38.000 -0.041 0.000 1.458 204 I HN 0.120 nan 8.210 nan 0.000 0.577 205 V N 4.218 124.100 119.914 -0.054 0.000 2.521 205 V HA 0.325 4.446 4.120 0.001 0.000 0.286 205 V C 0.158 176.219 176.094 -0.054 0.000 1.034 205 V CA -0.265 61.997 62.300 -0.063 0.000 1.045 205 V CB 0.455 32.250 31.823 -0.046 0.000 0.974 205 V HN 0.508 nan 8.190 nan 0.000 0.480 206 K N 3.990 124.347 120.400 -0.071 0.000 2.545 206 K HA 0.630 4.951 4.320 0.001 0.000 0.252 206 K C -0.523 176.071 176.600 -0.010 0.000 0.948 206 K CA -0.085 56.176 56.287 -0.043 0.000 0.827 206 K CB 2.262 34.729 32.500 -0.055 0.000 1.128 206 K HN 1.113 nan 8.250 nan 0.000 0.429 207 S N 1.818 117.550 115.700 0.054 0.000 2.685 207 S HA 0.848 5.319 4.470 0.001 0.000 0.282 207 S C -0.784 173.971 174.600 0.259 0.000 1.159 207 S CA -0.876 57.412 58.200 0.146 0.000 0.833 207 S CB 1.602 64.835 63.200 0.056 0.000 1.151 207 S HN 0.470 nan 8.310 nan 0.000 0.485 208 F N -0.803 119.192 119.950 0.074 0.000 2.645 208 F HA 0.774 5.302 4.527 0.001 0.000 0.310 208 F C -1.560 174.301 175.800 0.102 0.000 1.102 208 F CA -1.001 57.042 58.000 0.072 0.000 0.952 208 F CB 1.259 40.303 39.000 0.073 0.000 1.326 208 F HN 0.503 nan 8.300 nan 0.000 0.456 209 N N 1.824 120.505 118.700 -0.032 0.000 2.321 209 N HA 0.382 5.123 4.740 0.001 0.000 0.299 209 N C 0.287 175.795 175.510 -0.004 0.000 1.048 209 N CA -0.783 52.182 53.050 -0.141 0.000 0.836 209 N CB 2.373 40.819 38.487 -0.068 0.000 1.269 209 N HN 0.741 nan 8.380 nan 0.000 0.486 210 R N 0.636 121.098 120.500 -0.063 0.000 2.152 210 R HA 0.005 4.346 4.340 0.001 0.000 0.232 210 R C 0.947 177.283 176.300 0.061 0.000 1.117 210 R CA 1.008 57.145 56.100 0.062 0.000 0.981 210 R CB -0.003 30.287 30.300 -0.017 0.000 0.870 210 R HN 0.671 nan 8.270 nan 0.000 0.451 211 A N 0.000 122.829 122.820 0.015 0.000 2.254 211 A HA 0.000 4.321 4.320 0.001 0.000 0.244 211 A CA 0.000 52.050 52.037 0.021 0.000 0.836 211 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 211 A HN 0.000 nan 8.150 nan 0.000 0.486