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 2a6i_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScRASQDIS NYLNWYQQKP DGTVKLLIYY DATA SEQUENCE TSRLHSGVPS RFSGSGSGTD YSLTISNLEQ EDIATYFcQQ GNTLPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.309 176.300 0.016 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.806 40.800 0.009 0.000 0.688 2 I N 0.885 121.463 120.570 0.014 0.000 2.352 2 I HA 0.106 4.315 4.170 0.065 0.000 0.290 2 I C -0.203 175.926 176.117 0.020 0.000 1.036 2 I CA -0.138 61.173 61.300 0.018 0.000 1.336 2 I CB 0.574 38.583 38.000 0.015 0.000 1.407 2 I HN 0.045 nan 8.210 nan 0.000 0.497 3 Q N 6.582 126.399 119.800 0.029 0.000 2.256 3 Q HA 0.460 4.839 4.340 0.065 0.000 0.254 3 Q C -0.700 175.326 176.000 0.043 0.000 0.916 3 Q CA -0.121 55.704 55.803 0.037 0.000 0.932 3 Q CB 1.376 30.137 28.738 0.039 0.000 1.207 3 Q HN 0.425 nan 8.270 nan 0.000 0.426 4 M N 2.177 121.807 119.600 0.049 0.000 2.129 4 M HA 0.393 4.912 4.480 0.065 0.000 0.348 4 M C -0.711 175.637 176.300 0.080 0.000 1.116 4 M CA -0.279 55.053 55.300 0.054 0.000 1.022 4 M CB 1.149 33.769 32.600 0.033 0.000 1.599 4 M HN 0.523 nan 8.290 nan 0.000 0.449 5 T N 3.093 117.697 114.554 0.083 0.000 2.823 5 T HA 0.514 4.903 4.350 0.065 0.000 0.279 5 T C -0.115 174.650 174.700 0.109 0.000 0.998 5 T CA -0.752 61.401 62.100 0.089 0.000 0.994 5 T CB 1.734 70.645 68.868 0.072 0.000 0.960 5 T HN 0.473 nan 8.240 nan 0.000 0.448 6 Q N 1.983 121.853 119.800 0.116 0.000 2.456 6 Q HA 0.429 4.808 4.340 0.065 0.000 0.252 6 Q C -0.011 176.048 176.000 0.098 0.000 1.042 6 Q CA -0.480 55.403 55.803 0.135 0.000 0.766 6 Q CB 1.318 30.154 28.738 0.163 0.000 1.196 6 Q HN 0.956 nan 8.270 nan 0.000 0.504 7 T N 1.567 116.173 114.554 0.085 0.000 2.784 7 T HA 0.298 4.687 4.350 0.065 0.000 0.291 7 T C 0.228 174.958 174.700 0.050 0.000 0.942 7 T CA 0.475 62.610 62.100 0.057 0.000 1.161 7 T CB 0.064 68.960 68.868 0.047 0.000 0.885 7 T HN 0.479 nan 8.240 nan 0.000 0.534 8 T N 2.876 117.451 114.554 0.035 0.000 2.621 8 T HA -0.078 4.311 4.350 0.065 0.000 0.508 8 T C 1.227 175.940 174.700 0.022 0.000 0.825 8 T CA 0.007 62.121 62.100 0.022 0.000 2.678 8 T CB -1.389 67.493 68.868 0.022 0.000 1.785 8 T HN 0.683 nan 8.240 nan 0.000 0.622 9 S N 0.873 116.577 115.700 0.006 0.000 2.406 9 S HA 0.170 4.679 4.470 0.065 0.000 0.228 9 S C 1.120 175.713 174.600 -0.010 0.000 1.020 9 S CA 0.832 59.031 58.200 -0.003 0.000 0.965 9 S CB 0.249 63.438 63.200 -0.017 0.000 0.798 9 S HN 0.805 nan 8.310 nan 0.000 0.488 10 S N 0.134 115.826 115.700 -0.013 0.000 2.547 10 S HA 0.690 5.199 4.470 0.065 0.000 0.281 10 S C -1.593 173.009 174.600 0.003 0.000 1.118 10 S CA -0.723 57.474 58.200 -0.005 0.000 0.947 10 S CB 1.335 64.516 63.200 -0.033 0.000 1.053 10 S HN 0.184 nan 8.310 nan 0.000 0.482 11 L N 3.703 124.940 121.223 0.022 0.000 2.385 11 L HA 0.718 5.097 4.340 0.065 0.000 0.273 11 L C -0.647 176.247 176.870 0.042 0.000 0.990 11 L CA 0.043 54.894 54.840 0.019 0.000 0.821 11 L CB 2.145 44.205 42.059 0.003 0.000 1.279 11 L HN 0.610 nan 8.230 nan 0.000 0.412 12 S N 3.261 118.989 115.700 0.047 0.000 2.541 12 S HA 0.972 5.481 4.470 0.065 0.000 0.283 12 S C -0.443 174.188 174.600 0.050 0.000 1.196 12 S CA -0.132 58.118 58.200 0.083 0.000 1.062 12 S CB 1.471 64.743 63.200 0.121 0.000 1.009 12 S HN 0.973 nan 8.310 nan 0.000 0.502 13 A N 1.946 124.796 122.820 0.050 0.000 2.601 13 A HA 0.769 5.128 4.320 0.065 0.000 0.291 13 A C -0.815 176.778 177.584 0.015 0.000 1.075 13 A CA -0.807 51.240 52.037 0.016 0.000 0.671 13 A CB 1.110 20.101 19.000 -0.016 0.000 1.277 13 A HN 0.615 nan 8.150 nan 0.000 0.417 14 S N 0.331 116.029 115.700 -0.004 0.000 2.593 14 S HA 0.634 5.143 4.470 0.065 0.000 0.297 14 S C -0.064 174.525 174.600 -0.020 0.000 1.112 14 S CA -0.656 57.538 58.200 -0.010 0.000 1.043 14 S CB 0.986 64.177 63.200 -0.014 0.000 1.054 14 S HN 0.588 nan 8.310 nan 0.000 0.516 15 L N 2.051 123.263 121.223 -0.018 0.000 2.525 15 L HA 0.290 4.669 4.340 0.065 0.000 0.278 15 L C 1.527 178.379 176.870 -0.030 0.000 1.218 15 L CA 0.701 55.528 54.840 -0.022 0.000 0.878 15 L CB -0.345 41.704 42.059 -0.016 0.000 1.127 15 L HN 1.131 nan 8.230 nan 0.000 0.492 16 G N 1.546 110.322 108.800 -0.041 0.000 2.213 16 G HA2 -0.215 3.784 3.960 0.065 0.000 0.236 16 G HA3 -0.215 3.784 3.960 0.065 0.000 0.236 16 G C 0.106 174.974 174.900 -0.053 0.000 0.991 16 G CA -0.203 44.870 45.100 -0.045 0.000 0.629 16 G HN 0.607 nan 8.290 nan 0.000 0.517 17 D N -0.095 120.271 120.400 -0.056 0.000 2.377 17 D HA 0.444 5.123 4.640 0.065 0.000 0.245 17 D C 0.867 177.114 176.300 -0.088 0.000 1.196 17 D CA -0.203 53.760 54.000 -0.061 0.000 0.962 17 D CB 0.516 41.285 40.800 -0.052 0.000 1.127 17 D HN 0.392 nan 8.370 nan 0.000 0.471 18 R N 1.104 121.552 120.500 -0.087 0.000 2.233 18 R HA 0.357 4.736 4.340 0.065 0.000 0.334 18 R C -1.358 174.871 176.300 -0.119 0.000 1.037 18 R CA -0.498 55.535 56.100 -0.111 0.000 0.920 18 R CB 0.071 30.316 30.300 -0.092 0.000 1.137 18 R HN 0.112 nan 8.270 nan 0.000 0.492 19 V N 3.702 123.521 119.914 -0.158 0.000 2.509 19 V HA 0.336 4.495 4.120 0.065 0.000 0.284 19 V C 0.091 176.068 176.094 -0.195 0.000 1.047 19 V CA -0.307 61.894 62.300 -0.166 0.000 0.952 19 V CB 1.814 33.521 31.823 -0.194 0.000 0.988 19 V HN 0.750 nan 8.190 nan 0.000 0.469 20 T N 5.851 120.309 114.554 -0.160 0.000 2.890 20 T HA 0.577 4.966 4.350 0.065 0.000 0.295 20 T C -0.422 174.193 174.700 -0.141 0.000 0.993 20 T CA -0.133 61.869 62.100 -0.162 0.000 0.979 20 T CB 0.737 69.540 68.868 -0.108 0.000 0.967 20 T HN 0.376 nan 8.240 nan 0.000 0.441 21 I N 2.541 122.991 120.570 -0.201 0.000 2.336 21 I HA 0.396 4.605 4.170 0.065 0.000 0.292 21 I C 0.615 176.741 176.117 0.015 0.000 0.991 21 I CA -0.367 60.867 61.300 -0.109 0.000 1.227 21 I CB 1.575 39.470 38.000 -0.175 0.000 1.366 21 I HN 0.517 nan 8.210 nan 0.000 0.466 22 S N 4.199 119.982 115.700 0.137 0.000 2.738 22 S HA 0.635 5.144 4.470 0.065 0.000 0.284 22 S C -0.793 174.026 174.600 0.365 0.000 1.146 22 S CA -0.553 57.786 58.200 0.231 0.000 0.997 22 S CB 1.976 65.254 63.200 0.130 0.000 1.081 22 S HN 0.794 nan 8.310 nan 0.000 0.553 23 c N 1.762 120.554 118.600 0.320 0.000 3.234 23 c HA 0.562 5.171 4.570 0.065 0.000 0.439 23 c C -1.418 172.803 174.090 0.219 0.000 0.946 23 c CA -0.634 55.850 56.329 0.258 0.000 1.193 23 c CB 0.410 43.063 42.510 0.238 0.000 1.579 23 c HN 1.001 nan 8.230 nan 0.000 0.614 24 R N 4.465 125.057 120.500 0.153 0.000 2.480 24 R HA 0.742 5.122 4.340 0.065 0.000 0.306 24 R C -0.068 176.301 176.300 0.116 0.000 0.958 24 R CA 0.092 56.272 56.100 0.133 0.000 0.861 24 R CB 1.786 32.137 30.300 0.085 0.000 1.171 24 R HN 1.124 nan 8.270 nan 0.000 0.445 25 A N 2.043 124.948 122.820 0.141 0.000 2.322 25 A HA 0.189 4.548 4.320 0.065 0.000 0.269 25 A C 1.140 178.768 177.584 0.074 0.000 1.094 25 A CA 0.027 52.126 52.037 0.103 0.000 0.807 25 A CB 0.975 20.055 19.000 0.133 0.000 1.047 25 A HN 0.942 nan 8.150 nan 0.000 0.487 26 S N 0.207 115.940 115.700 0.055 0.000 2.481 26 S HA 0.015 4.524 4.470 0.065 0.000 0.231 26 S C 0.582 175.206 174.600 0.041 0.000 0.996 26 S CA 1.113 59.339 58.200 0.043 0.000 0.942 26 S CB -0.439 62.782 63.200 0.035 0.000 0.768 26 S HN 0.988 nan 8.310 nan 0.000 0.520 27 Q N -0.747 119.083 119.800 0.050 0.000 2.630 27 Q HA 0.370 4.749 4.340 0.065 0.000 0.295 27 Q C -1.847 174.193 176.000 0.065 0.000 0.944 27 Q CA -1.040 54.791 55.803 0.047 0.000 0.766 27 Q CB 0.138 28.899 28.738 0.038 0.000 1.471 27 Q HN 0.003 nan 8.270 nan 0.000 0.416 28 D N 1.100 121.534 120.400 0.056 0.000 2.570 28 D HA 0.005 4.684 4.640 0.065 0.000 0.243 28 D C 0.349 176.699 176.300 0.083 0.000 1.171 28 D CA 0.570 54.611 54.000 0.067 0.000 0.879 28 D CB 0.509 41.333 40.800 0.040 0.000 1.143 28 D HN 0.584 nan 8.370 nan 0.000 0.511 29 I N 1.103 121.746 120.570 0.123 0.000 3.956 29 I HA -0.039 4.170 4.170 0.065 0.000 0.333 29 I C 0.832 176.969 176.117 0.033 0.000 1.302 29 I CA -0.242 61.111 61.300 0.089 0.000 1.122 29 I CB -0.138 37.881 38.000 0.030 0.000 1.013 29 I HN 0.232 nan 8.210 nan 0.000 0.405 30 S N 2.306 118.012 115.700 0.011 0.000 3.614 30 S HA -0.240 4.269 4.470 0.065 0.000 0.360 30 S C 0.552 174.960 174.600 -0.321 0.000 1.023 30 S CA 0.879 59.004 58.200 -0.124 0.000 1.114 30 S CB -1.502 61.610 63.200 -0.146 0.000 0.907 30 S HN 0.791 nan 8.310 nan 0.000 0.470 31 N N -1.880 116.731 118.700 -0.148 0.000 2.828 31 N HA -0.211 4.568 4.740 0.065 0.000 0.248 31 N C -0.396 174.877 175.510 -0.395 0.000 1.044 31 N CA 1.586 54.455 53.050 -0.302 0.000 0.851 31 N CB -1.692 36.509 38.487 -0.476 0.000 1.136 31 N HN 0.829 nan 8.380 nan 0.000 0.572 32 Y N 0.176 120.422 120.300 -0.090 0.000 2.735 32 Y HA 0.363 4.952 4.550 0.065 0.000 0.354 32 Y C 0.311 176.102 175.900 -0.183 0.000 1.288 32 Y CA -0.783 57.312 58.100 -0.009 0.000 1.836 32 Y CB 0.228 38.713 38.460 0.042 0.000 1.920 32 Y HN 0.068 nan 8.280 nan 0.000 0.438 33 L N 2.576 123.706 121.223 -0.154 0.000 2.362 33 L HA 0.529 4.908 4.340 0.065 0.000 0.275 33 L C -1.132 175.609 176.870 -0.214 0.000 0.998 33 L CA -0.444 54.192 54.840 -0.341 0.000 0.820 33 L CB 1.183 42.793 42.059 -0.748 0.000 1.270 33 L HN 0.282 nan 8.230 nan 0.000 0.415 34 N N 3.248 121.775 118.700 -0.288 0.000 2.292 34 N HA 0.461 5.240 4.740 0.065 0.000 0.303 34 N C -1.836 173.377 175.510 -0.495 0.000 1.140 34 N CA -0.285 52.609 53.050 -0.261 0.000 0.788 34 N CB 1.741 40.120 38.487 -0.181 0.000 1.361 34 N HN 0.495 nan 8.380 nan 0.000 0.489 35 W N 0.987 122.140 121.300 -0.245 0.000 2.600 35 W HA 0.449 5.148 4.660 0.064 0.000 0.325 35 W C -0.805 175.541 176.519 -0.287 0.000 1.034 35 W CA -0.518 56.776 57.345 -0.086 0.000 1.226 35 W CB 0.943 30.439 29.460 0.061 0.000 1.379 35 W HN 0.374 nan 8.180 nan 0.000 0.466 36 Y N 1.414 121.987 120.300 0.455 0.000 2.485 36 Y HA 0.381 4.970 4.550 0.065 0.000 0.345 36 Y C -0.022 176.015 175.900 0.228 0.000 0.998 36 Y CA -1.346 56.938 58.100 0.305 0.000 1.059 36 Y CB 2.086 40.722 38.460 0.293 0.000 1.234 36 Y HN 0.271 nan 8.280 nan 0.000 0.461 37 Q N 3.363 123.255 119.800 0.154 0.000 2.333 37 Q HA 0.308 4.687 4.340 0.065 0.000 0.268 37 Q C -1.502 174.459 176.000 -0.064 0.000 1.007 37 Q CA -0.773 54.903 55.803 -0.212 0.000 0.810 37 Q CB 1.767 30.276 28.738 -0.383 0.000 1.264 37 Q HN 0.845 nan 8.270 nan 0.000 0.452 38 Q N 3.756 123.529 119.800 -0.044 0.000 2.316 38 Q HA 0.344 4.723 4.340 0.065 0.000 0.264 38 Q C -1.056 174.938 176.000 -0.010 0.000 0.987 38 Q CA -0.782 55.047 55.803 0.043 0.000 0.852 38 Q CB 1.270 30.125 28.738 0.195 0.000 1.287 38 Q HN 0.403 nan 8.270 nan 0.000 0.448 39 K N 3.653 124.056 120.400 0.005 0.000 2.087 39 K HA 0.274 4.633 4.320 0.065 0.000 0.255 39 K C -1.924 174.695 176.600 0.031 0.000 0.988 39 K CA -2.146 54.149 56.287 0.013 0.000 0.915 39 K CB 0.795 33.304 32.500 0.015 0.000 1.043 39 K HN 0.439 nan 8.250 nan 0.000 0.457 40 P HA -0.199 nan 4.420 nan 0.000 0.216 40 P C 0.561 177.881 177.300 0.034 0.000 1.150 40 P CA 1.401 64.526 63.100 0.041 0.000 0.843 40 P CB 0.138 31.862 31.700 0.041 0.000 0.787 41 D N -1.235 119.180 120.400 0.026 0.000 2.403 41 D HA -0.070 4.609 4.640 0.065 0.000 0.227 41 D C 1.479 177.789 176.300 0.017 0.000 0.995 41 D CA 1.186 55.198 54.000 0.020 0.000 0.928 41 D CB -0.988 39.822 40.800 0.016 0.000 0.887 41 D HN 0.290 nan 8.370 nan 0.000 0.529 42 G N 0.149 108.962 108.800 0.022 0.000 2.284 42 G HA2 -0.314 3.685 3.960 0.065 0.000 0.247 42 G HA3 -0.314 3.685 3.960 0.065 0.000 0.247 42 G C 0.584 175.488 174.900 0.007 0.000 1.012 42 G CA 0.666 45.776 45.100 0.015 0.000 0.618 42 G HN 0.823 nan 8.290 nan 0.000 0.521 43 T N -0.611 113.947 114.554 0.008 0.000 2.940 43 T HA 0.548 4.937 4.350 0.065 0.000 0.309 43 T C 0.247 174.954 174.700 0.012 0.000 1.056 43 T CA 0.114 62.216 62.100 0.004 0.000 1.137 43 T CB 2.350 71.222 68.868 0.006 0.000 0.976 43 T HN 0.905 nan 8.240 nan 0.000 0.547 44 V N 2.714 122.634 119.914 0.011 0.000 2.667 44 V HA 0.681 4.840 4.120 0.065 0.000 0.308 44 V C 0.137 176.271 176.094 0.067 0.000 1.048 44 V CA -0.901 61.422 62.300 0.038 0.000 0.928 44 V CB 1.927 33.750 31.823 0.000 0.000 1.004 44 V HN 0.972 nan 8.190 nan 0.000 0.444 45 K N 2.445 122.914 120.400 0.114 0.000 2.502 45 K HA 0.510 4.869 4.320 0.065 0.000 0.257 45 K C -1.698 175.017 176.600 0.192 0.000 0.938 45 K CA -0.752 55.602 56.287 0.111 0.000 0.819 45 K CB 2.512 35.025 32.500 0.022 0.000 1.333 45 K HN 0.489 nan 8.250 nan 0.000 0.434 46 L N 5.709 127.032 121.223 0.167 0.000 2.326 46 L HA 0.293 4.672 4.340 0.065 0.000 0.278 46 L C -0.163 176.707 176.870 -0.000 0.000 1.092 46 L CA 0.163 55.054 54.840 0.084 0.000 0.810 46 L CB 0.895 43.022 42.059 0.113 0.000 1.153 46 L HN 0.818 nan 8.230 nan 0.000 0.439 47 L N 5.185 126.389 121.223 -0.032 0.000 2.588 47 L HA 0.374 4.753 4.340 0.065 0.000 0.194 47 L C 0.183 177.110 176.870 0.096 0.000 1.070 47 L CA 0.205 55.012 54.840 -0.055 0.000 0.852 47 L CB 0.488 42.451 42.059 -0.159 0.000 1.199 47 L HN 0.469 nan 8.230 nan 0.000 0.486 48 I N -0.799 119.855 120.570 0.140 0.000 2.769 48 I HA 0.330 4.539 4.170 0.065 0.000 0.298 48 I C -1.452 174.769 176.117 0.174 0.000 1.128 48 I CA -0.901 60.496 61.300 0.161 0.000 1.031 48 I CB 2.641 40.766 38.000 0.208 0.000 1.235 48 I HN -0.020 nan 8.210 nan 0.000 0.423 49 Y N 3.164 123.530 120.300 0.110 0.000 2.615 49 Y HA 0.652 5.241 4.550 0.065 0.000 0.341 49 Y C -0.854 175.166 175.900 0.200 0.000 1.089 49 Y CA -1.877 56.278 58.100 0.091 0.000 1.049 49 Y CB 0.554 39.056 38.460 0.069 0.000 1.296 49 Y HN 0.527 nan 8.280 nan 0.000 0.470 50 Y N 1.589 122.027 120.300 0.229 0.000 2.758 50 Y HA -0.184 4.405 4.550 0.065 0.000 0.065 50 Y C 0.913 176.844 175.900 0.051 0.000 1.918 50 Y CA 1.431 59.637 58.100 0.178 0.000 1.209 50 Y CB -1.295 37.303 38.460 0.230 0.000 1.864 50 Y HN 1.518 nan 8.280 nan 0.000 0.294 51 T N 3.578 117.952 114.554 -0.300 0.000 3.799 51 T HA -0.226 4.163 4.350 0.065 0.000 0.358 51 T C 0.609 175.279 174.700 -0.050 0.000 0.759 51 T CA 2.266 64.196 62.100 -0.283 0.000 1.869 51 T CB -1.398 67.236 68.868 -0.391 0.000 1.837 51 T HN 2.182 nan 8.240 nan 0.000 0.762 52 S N -0.324 115.401 115.700 0.041 0.000 3.569 52 S HA -0.208 4.301 4.470 0.065 0.000 0.635 52 S C 0.649 175.248 174.600 -0.002 0.000 2.396 52 S CA 0.905 59.208 58.200 0.172 0.000 2.612 52 S CB -0.831 62.549 63.200 0.300 0.000 0.331 52 S HN 1.209 nan 8.310 nan 0.000 1.764 53 R N -0.594 119.887 120.500 -0.030 0.000 1.354 53 R HA -0.224 4.155 4.340 0.065 0.000 0.055 53 R C -0.207 175.979 176.300 -0.189 0.000 0.949 53 R CA 2.182 58.219 56.100 -0.105 0.000 1.971 53 R CB -1.830 28.421 30.300 -0.083 0.000 0.284 53 R HN 0.715 nan 8.270 nan 0.000 0.723 54 L N 2.957 124.018 121.223 -0.270 0.000 2.367 54 L HA 0.241 4.620 4.340 0.065 0.000 0.275 54 L C 1.324 177.981 176.870 -0.355 0.000 1.129 54 L CA -0.191 54.378 54.840 -0.451 0.000 0.839 54 L CB 0.699 42.160 42.059 -0.997 0.000 1.133 54 L HN 0.232 nan 8.230 nan 0.000 0.453 55 H N 1.169 120.134 119.070 -0.175 0.000 2.294 55 H HA 0.246 4.841 4.556 0.065 0.000 0.318 55 H C 0.614 176.005 175.328 0.105 0.000 1.644 55 H CA -0.134 55.901 56.048 -0.022 0.000 1.466 55 H CB 1.584 31.360 29.762 0.024 0.000 1.735 55 H HN 0.637 nan 8.280 nan 0.000 0.676 56 S N -2.656 113.162 115.700 0.198 0.000 2.786 56 S HA 0.211 4.720 4.470 0.065 0.000 0.269 56 S C 0.682 175.315 174.600 0.056 0.000 1.040 56 S CA 0.587 58.890 58.200 0.172 0.000 1.099 56 S CB 0.497 63.794 63.200 0.161 0.000 0.936 56 S HN 0.930 nan 8.310 nan 0.000 0.450 57 G N 1.377 110.146 108.800 -0.051 0.000 4.553 57 G HA2 0.175 4.174 3.960 0.065 0.000 0.222 57 G HA3 0.175 4.174 3.960 0.065 0.000 0.222 57 G C -0.292 174.534 174.900 -0.124 0.000 0.795 57 G CA 0.169 45.233 45.100 -0.060 0.000 1.181 57 G HN 1.211 nan 8.290 nan 0.000 0.766 58 V N -1.041 118.714 119.914 -0.265 0.000 2.612 58 V HA 0.878 5.037 4.120 0.065 0.000 0.301 58 V C -2.259 173.648 176.094 -0.311 0.000 1.046 58 V CA -2.564 59.576 62.300 -0.268 0.000 0.946 58 V CB 1.453 33.092 31.823 -0.307 0.000 1.003 58 V HN -0.007 nan 8.190 nan 0.000 0.459 59 P HA 0.025 nan 4.420 nan 0.000 0.263 59 P C 1.010 178.433 177.300 0.205 0.000 1.168 59 P CA 0.937 64.102 63.100 0.108 0.000 0.759 59 P CB 0.530 32.359 31.700 0.216 0.000 0.782 60 S N 3.586 119.421 115.700 0.225 0.000 2.500 60 S HA -0.207 4.302 4.470 0.065 0.000 0.239 60 S C 1.433 176.167 174.600 0.222 0.000 0.989 60 S CA 0.670 59.092 58.200 0.371 0.000 0.951 60 S CB -0.695 62.623 63.200 0.197 0.000 0.759 60 S HN 0.583 nan 8.310 nan 0.000 0.523 61 R N -0.402 120.169 120.500 0.118 0.000 2.316 61 R HA 0.164 4.543 4.340 0.065 0.000 0.202 61 R C -0.510 175.694 176.300 -0.160 0.000 1.029 61 R CA 0.269 56.336 56.100 -0.056 0.000 1.018 61 R CB -0.530 29.682 30.300 -0.147 0.000 0.888 61 R HN 0.392 nan 8.270 nan 0.000 0.471 62 F N 1.258 121.266 119.950 0.097 0.000 2.410 62 F HA 0.343 4.909 4.527 0.065 0.000 0.349 62 F C 0.282 176.107 175.800 0.041 0.000 1.117 62 F CA -0.253 57.794 58.000 0.078 0.000 1.104 62 F CB 1.817 40.914 39.000 0.162 0.000 1.122 62 F HN -0.061 nan 8.300 nan 0.000 0.483 63 S N 2.332 118.067 115.700 0.057 0.000 2.549 63 S HA 0.904 5.413 4.470 0.065 0.000 0.280 63 S C -0.605 173.941 174.600 -0.090 0.000 1.109 63 S CA -0.459 57.710 58.200 -0.052 0.000 0.905 63 S CB 1.621 64.770 63.200 -0.084 0.000 1.081 63 S HN 0.909 nan 8.310 nan 0.000 0.477 64 G N 1.146 109.900 108.800 -0.078 0.000 2.620 64 G HA2 0.730 4.729 3.960 0.065 0.000 0.301 64 G HA3 0.730 4.729 3.960 0.065 0.000 0.301 64 G C -0.874 174.037 174.900 0.018 0.000 1.347 64 G CA -0.163 44.912 45.100 -0.041 0.000 0.971 64 G HN 1.443 nan 8.290 nan 0.000 0.488 65 S N -0.702 115.051 115.700 0.088 0.000 2.661 65 S HA 0.967 5.476 4.470 0.065 0.000 0.268 65 S C -0.142 174.568 174.600 0.183 0.000 1.162 65 S CA 0.174 58.428 58.200 0.089 0.000 0.817 65 S CB 1.546 64.752 63.200 0.010 0.000 1.141 65 S HN 2.659 nan 8.310 nan 0.000 0.477 66 G N -0.204 108.642 108.800 0.076 0.000 2.359 66 G HA2 0.524 4.523 3.960 0.065 0.000 0.314 66 G HA3 0.524 4.523 3.960 0.065 0.000 0.314 66 G C -0.771 173.960 174.900 -0.282 0.000 1.364 66 G CA 0.249 45.267 45.100 -0.137 0.000 0.978 66 G HN 2.343 nan 8.290 nan 0.000 0.615 67 S N -1.562 113.702 115.700 -0.727 0.000 2.595 67 S HA 0.867 5.376 4.470 0.065 0.000 0.270 67 S C 1.171 175.497 174.600 -0.457 0.000 1.145 67 S CA 0.666 58.630 58.200 -0.394 0.000 0.825 67 S CB 1.214 64.305 63.200 -0.182 0.000 1.107 67 S HN 2.937 nan 8.310 nan 0.000 0.461 68 G N 1.946 110.669 108.800 -0.128 0.000 2.952 68 G HA2 -0.444 3.555 3.960 0.065 0.000 0.346 68 G HA3 -0.444 3.555 3.960 0.065 0.000 0.346 68 G C 1.121 176.026 174.900 0.008 0.000 1.191 68 G CA 2.481 47.550 45.100 -0.051 0.000 0.961 68 G HN 2.241 nan 8.290 nan 0.000 0.588 69 T N -2.673 111.823 114.554 -0.098 0.000 2.978 69 T HA 0.398 4.787 4.350 0.065 0.000 0.248 69 T C 0.300 174.964 174.700 -0.059 0.000 1.018 69 T CA 1.130 63.240 62.100 0.017 0.000 1.026 69 T CB 0.489 69.365 68.868 0.013 0.000 1.032 69 T HN 0.415 nan 8.240 nan 0.000 0.485 70 D N 1.063 121.262 120.400 -0.337 0.000 2.217 70 D HA 0.623 5.302 4.640 0.065 0.000 0.243 70 D C -1.171 174.776 176.300 -0.589 0.000 1.054 70 D CA -0.286 53.554 54.000 -0.267 0.000 0.838 70 D CB 1.055 41.772 40.800 -0.139 0.000 1.162 70 D HN 0.345 nan 8.370 nan 0.000 0.472 71 Y N -0.302 120.060 120.300 0.105 0.000 2.669 71 Y HA 0.649 5.238 4.550 0.065 0.000 0.335 71 Y C 0.081 176.148 175.900 0.279 0.000 1.116 71 Y CA -0.911 57.293 58.100 0.173 0.000 1.081 71 Y CB 2.042 40.619 38.460 0.195 0.000 1.297 71 Y HN 0.357 nan 8.280 nan 0.000 0.484 72 S N 0.535 116.515 115.700 0.467 0.000 2.552 72 S HA 0.622 5.131 4.470 0.065 0.000 0.272 72 S C -2.261 172.266 174.600 -0.121 0.000 1.150 72 S CA -0.790 57.557 58.200 0.244 0.000 0.849 72 S CB 1.729 64.973 63.200 0.073 0.000 1.113 72 S HN 0.646 nan 8.310 nan 0.000 0.458 73 L N 1.388 122.229 121.223 -0.637 0.000 2.334 73 L HA 0.882 5.261 4.340 0.065 0.000 0.275 73 L C -0.622 175.975 176.870 -0.454 0.000 1.036 73 L CA 0.439 54.759 54.840 -0.867 0.000 0.807 73 L CB 1.883 43.059 42.059 -1.472 0.000 1.231 73 L HN 0.990 nan 8.230 nan 0.000 0.438 74 T N 5.670 120.026 114.554 -0.330 0.000 2.921 74 T HA 0.561 4.950 4.350 0.065 0.000 0.297 74 T C -0.503 174.021 174.700 -0.294 0.000 1.013 74 T CA -0.111 61.832 62.100 -0.262 0.000 0.990 74 T CB 0.988 69.748 68.868 -0.181 0.000 1.023 74 T HN 0.418 nan 8.240 nan 0.000 0.447 75 I N 3.114 123.474 120.570 -0.350 0.000 2.503 75 I HA 0.174 4.383 4.170 0.065 0.000 0.277 75 I C 1.740 177.667 176.117 -0.316 0.000 1.078 75 I CA -0.524 60.486 61.300 -0.483 0.000 1.184 75 I CB 1.215 38.844 38.000 -0.619 0.000 1.353 75 I HN 0.800 nan 8.210 nan 0.000 0.490 76 S N 4.312 119.865 115.700 -0.245 0.000 2.421 76 S HA -0.266 4.243 4.470 0.065 0.000 0.239 76 S C 0.765 175.280 174.600 -0.142 0.000 1.054 76 S CA 1.850 59.953 58.200 -0.162 0.000 1.035 76 S CB -0.306 62.820 63.200 -0.123 0.000 0.840 76 S HN 0.792 nan 8.310 nan 0.000 0.475 77 N N -0.658 117.942 118.700 -0.166 0.000 2.629 77 N HA 0.389 5.168 4.740 0.065 0.000 0.277 77 N C -1.417 174.005 175.510 -0.148 0.000 1.188 77 N CA -0.615 52.360 53.050 -0.124 0.000 0.835 77 N CB 1.183 39.616 38.487 -0.090 0.000 1.420 77 N HN 0.267 nan 8.380 nan 0.000 0.542 78 L N 2.219 123.363 121.223 -0.132 0.000 2.360 78 L HA 0.427 4.806 4.340 0.065 0.000 0.276 78 L C -0.077 176.756 176.870 -0.061 0.000 1.121 78 L CA 0.469 55.237 54.840 -0.120 0.000 0.845 78 L CB 0.370 42.368 42.059 -0.101 0.000 1.143 78 L HN 0.548 nan 8.230 nan 0.000 0.452 79 E N 2.548 122.726 120.200 -0.036 0.000 2.232 79 E HA 0.122 4.511 4.350 0.065 0.000 0.264 79 E C -0.099 176.521 176.600 0.034 0.000 0.973 79 E CA -0.716 55.686 56.400 0.003 0.000 0.849 79 E CB 1.588 31.299 29.700 0.018 0.000 1.198 79 E HN 0.579 nan 8.360 nan 0.000 0.407 80 Q N 1.780 121.599 119.800 0.031 0.000 2.062 80 Q HA -0.264 4.115 4.340 0.065 0.000 0.209 80 Q C 1.544 177.582 176.000 0.063 0.000 0.996 80 Q CA 2.519 58.345 55.803 0.038 0.000 0.859 80 Q CB -0.210 28.543 28.738 0.025 0.000 0.920 80 Q HN 0.673 nan 8.270 nan 0.000 0.415 81 E N -0.976 119.268 120.200 0.072 0.000 2.401 81 E HA -0.160 4.229 4.350 0.065 0.000 0.199 81 E C 0.682 177.370 176.600 0.148 0.000 1.023 81 E CA 1.078 57.533 56.400 0.092 0.000 0.859 81 E CB -0.113 29.638 29.700 0.085 0.000 0.780 81 E HN 0.360 nan 8.360 nan 0.000 0.523 82 D N 0.786 121.290 120.400 0.174 0.000 2.347 82 D HA 0.025 4.704 4.640 0.065 0.000 0.213 82 D C 0.341 176.822 176.300 0.302 0.000 0.985 82 D CA 0.221 54.397 54.000 0.293 0.000 0.879 82 D CB 0.169 41.093 40.800 0.207 0.000 0.919 82 D HN 0.189 nan 8.370 nan 0.000 0.526 83 I N 1.859 122.540 120.570 0.186 0.000 2.576 83 I HA 0.246 4.455 4.170 0.065 0.000 0.288 83 I C 0.731 176.952 176.117 0.174 0.000 1.126 83 I CA 0.066 61.469 61.300 0.172 0.000 1.362 83 I CB -0.935 37.127 38.000 0.105 0.000 1.419 83 I HN -0.144 nan 8.210 nan 0.000 0.533 84 A N 5.430 128.396 122.820 0.243 0.000 2.573 84 A HA 0.718 5.077 4.320 0.065 0.000 0.310 84 A C -0.536 177.117 177.584 0.115 0.000 1.142 84 A CA -0.536 51.565 52.037 0.106 0.000 0.620 84 A CB 0.967 19.943 19.000 -0.041 0.000 1.382 84 A HN 0.395 nan 8.150 nan 0.000 0.545 85 T N 1.027 115.539 114.554 -0.071 0.000 2.794 85 T HA 0.627 5.016 4.350 0.065 0.000 0.280 85 T C -1.539 172.988 174.700 -0.288 0.000 0.987 85 T CA 0.313 62.349 62.100 -0.107 0.000 0.993 85 T CB 0.259 69.018 68.868 -0.182 0.000 0.939 85 T HN 0.332 nan 8.240 nan 0.000 0.449 86 Y N 2.054 122.289 120.300 -0.110 0.000 2.352 86 Y HA 0.633 5.222 4.550 0.065 0.000 0.339 86 Y C -0.435 175.498 175.900 0.054 0.000 0.992 86 Y CA -1.471 56.698 58.100 0.116 0.000 1.100 86 Y CB 0.986 39.584 38.460 0.231 0.000 1.192 86 Y HN 0.544 nan 8.280 nan 0.000 0.458 87 F N 2.011 122.264 119.950 0.505 0.000 2.532 87 F HA 0.616 5.181 4.527 0.065 0.000 0.321 87 F C 0.125 176.105 175.800 0.300 0.000 1.089 87 F CA -1.139 57.104 58.000 0.406 0.000 0.926 87 F CB 1.237 40.457 39.000 0.367 0.000 1.168 87 F HN 0.580 nan 8.300 nan 0.000 0.459 88 c N 1.300 119.975 118.600 0.124 0.000 2.345 88 c HA 0.871 5.480 4.570 0.065 0.000 0.370 88 c C -0.667 173.324 174.090 -0.164 0.000 1.209 88 c CA -0.544 55.465 56.329 -0.534 0.000 2.133 88 c CB 1.606 43.508 42.510 -1.014 0.000 2.293 88 c HN 0.872 nan 8.230 nan 0.000 0.544 89 Q N 1.262 120.852 119.800 -0.349 0.000 2.364 89 Q HA 0.305 4.684 4.340 0.065 0.000 0.257 89 Q C -1.753 174.046 176.000 -0.335 0.000 0.956 89 Q CA 0.051 55.605 55.803 -0.415 0.000 0.924 89 Q CB 2.046 30.370 28.738 -0.689 0.000 1.413 89 Q HN 1.019 nan 8.270 nan 0.000 0.418 90 Q N 1.179 120.813 119.800 -0.278 0.000 2.243 90 Q HA 0.679 5.058 4.340 0.065 0.000 0.252 90 Q C 0.312 176.228 176.000 -0.141 0.000 0.909 90 Q CA 0.053 55.747 55.803 -0.181 0.000 0.922 90 Q CB 1.407 30.074 28.738 -0.118 0.000 1.215 90 Q HN 0.683 nan 8.270 nan 0.000 0.427 91 G N 1.924 110.684 108.800 -0.066 0.000 3.774 91 G HA2 -0.003 3.996 3.960 0.065 0.000 0.287 91 G HA3 -0.003 3.996 3.960 0.065 0.000 0.287 91 G C 0.386 175.228 174.900 -0.097 0.000 1.030 91 G CA -0.104 44.939 45.100 -0.094 0.000 0.824 91 G HN 0.675 nan 8.290 nan 0.000 0.518 92 N N 0.347 119.070 118.700 0.039 0.000 2.278 92 N HA 0.163 4.942 4.740 0.065 0.000 0.181 92 N C 1.235 176.769 175.510 0.041 0.000 1.023 92 N CA 1.659 54.794 53.050 0.141 0.000 0.862 92 N CB 0.169 38.808 38.487 0.253 0.000 1.003 92 N HN 0.318 nan 8.380 nan 0.000 0.431 93 T N -0.245 114.317 114.554 0.013 0.000 2.940 93 T HA 0.584 4.973 4.350 0.065 0.000 0.288 93 T C -0.666 174.019 174.700 -0.025 0.000 1.045 93 T CA -0.695 61.405 62.100 -0.000 0.000 1.018 93 T CB 0.745 69.621 68.868 0.013 0.000 1.151 93 T HN 0.058 nan 8.240 nan 0.000 0.529 94 L N 2.532 123.743 121.223 -0.021 0.000 2.317 94 L HA 0.508 4.887 4.340 0.065 0.000 0.281 94 L C -1.693 175.168 176.870 -0.015 0.000 1.024 94 L CA -1.770 53.055 54.840 -0.025 0.000 0.810 94 L CB 2.101 44.145 42.059 -0.025 0.000 1.240 94 L HN 0.635 nan 8.230 nan 0.000 0.427 95 P HA 0.266 nan 4.420 nan 0.000 0.284 95 P C -1.043 176.238 177.300 -0.032 0.000 1.253 95 P CA -0.774 62.314 63.100 -0.019 0.000 0.800 95 P CB 0.809 32.504 31.700 -0.007 0.000 0.961 96 R N 1.433 121.901 120.500 -0.053 0.000 2.640 96 R HA 0.278 4.657 4.340 0.065 0.000 0.270 96 R C 0.684 176.929 176.300 -0.092 0.000 1.024 96 R CA 0.330 56.367 56.100 -0.104 0.000 1.085 96 R CB -0.714 29.497 30.300 -0.148 0.000 0.963 96 R HN 0.651 nan 8.270 nan 0.000 0.426 97 T N -0.882 113.587 114.554 -0.142 0.000 2.906 97 T HA 0.704 5.093 4.350 0.065 0.000 0.295 97 T C -0.325 174.275 174.700 -0.167 0.000 1.061 97 T CA -0.733 61.330 62.100 -0.061 0.000 1.000 97 T CB 1.230 70.097 68.868 -0.002 0.000 1.103 97 T HN 0.290 nan 8.240 nan 0.000 0.486 98 F N 0.140 120.070 119.950 -0.033 0.000 2.541 98 F HA 0.725 5.292 4.527 0.066 0.000 0.331 98 F C 1.202 177.031 175.800 0.048 0.000 1.057 98 F CA -0.632 57.363 58.000 -0.010 0.000 0.975 98 F CB 1.786 40.743 39.000 -0.071 0.000 1.246 98 F HN 0.992 nan 8.300 nan 0.000 0.484 99 G N -0.231 108.766 108.800 0.329 0.000 2.477 99 G HA2 0.402 4.401 3.960 0.065 0.000 0.304 99 G HA3 0.402 4.401 3.960 0.065 0.000 0.304 99 G C 0.912 176.031 174.900 0.366 0.000 1.175 99 G CA -0.308 44.946 45.100 0.257 0.000 0.907 99 G HN 0.918 nan 8.290 nan 0.000 0.509 100 G N -0.797 108.157 108.800 0.257 0.000 2.499 100 G HA2 0.386 4.385 3.960 0.065 0.000 0.221 100 G HA3 0.386 4.385 3.960 0.065 0.000 0.221 100 G C 1.077 176.156 174.900 0.299 0.000 1.109 100 G CA 1.129 46.384 45.100 0.258 0.000 0.749 100 G HN 2.076 nan 8.290 nan 0.000 0.568 101 G N -2.488 106.416 108.800 0.174 0.000 2.712 101 G HA2 0.220 4.219 3.960 0.065 0.000 0.686 101 G HA3 0.220 4.219 3.960 0.065 0.000 0.686 101 G C -0.587 174.217 174.900 -0.161 0.000 1.181 101 G CA -0.344 44.560 45.100 -0.326 0.000 0.762 101 G HN 0.726 nan 8.290 nan 0.000 0.641 102 T N 1.480 115.954 114.554 -0.134 0.000 2.847 102 T HA 0.544 4.933 4.350 0.065 0.000 0.291 102 T C 0.090 174.808 174.700 0.030 0.000 0.998 102 T CA -0.578 61.521 62.100 -0.001 0.000 0.967 102 T CB 1.628 70.544 68.868 0.081 0.000 0.954 102 T HN 0.750 nan 8.240 nan 0.000 0.441 103 K N 4.674 125.084 120.400 0.015 0.000 2.234 103 K HA 0.535 4.894 4.320 0.065 0.000 0.277 103 K C -0.410 176.243 176.600 0.090 0.000 1.038 103 K CA -0.687 55.636 56.287 0.061 0.000 0.888 103 K CB 0.529 33.050 32.500 0.036 0.000 1.091 103 K HN 0.504 nan 8.250 nan 0.000 0.467 104 L N 3.534 124.837 121.223 0.134 0.000 2.439 104 L HA 0.353 4.732 4.340 0.065 0.000 0.261 104 L C 0.126 177.074 176.870 0.129 0.000 1.153 104 L CA -0.314 54.593 54.840 0.113 0.000 0.808 104 L CB 0.993 43.120 42.059 0.114 0.000 1.126 104 L HN 0.824 nan 8.230 nan 0.000 0.460 105 E N 0.699 120.980 120.200 0.135 0.000 2.449 105 E HA 0.525 4.914 4.350 0.065 0.000 0.278 105 E C -1.413 175.281 176.600 0.158 0.000 0.992 105 E CA -0.873 55.636 56.400 0.182 0.000 0.807 105 E CB 1.405 31.284 29.700 0.298 0.000 1.350 105 E HN 0.146 nan 8.360 nan 0.000 0.462 106 I N 1.300 121.957 120.570 0.144 0.000 2.428 106 I HA 0.239 4.448 4.170 0.065 0.000 0.289 106 I C 0.267 176.435 176.117 0.085 0.000 1.019 106 I CA -0.615 60.731 61.300 0.077 0.000 1.351 106 I CB 0.957 38.960 38.000 0.005 0.000 1.412 106 I HN 0.612 nan 8.210 nan 0.000 0.513 107 K N 5.844 126.273 120.400 0.048 0.000 2.416 107 K HA 0.167 4.526 4.320 0.065 0.000 0.283 107 K C 0.104 176.589 176.600 -0.192 0.000 1.037 107 K CA 0.063 56.368 56.287 0.030 0.000 0.995 107 K CB 0.875 33.400 32.500 0.042 0.000 0.938 107 K HN 0.498 nan 8.250 nan 0.000 0.475 108 R N 1.687 121.868 120.500 -0.531 0.000 2.905 108 R HA 0.560 4.939 4.340 0.065 0.000 0.260 108 R C -1.407 174.665 176.300 -0.379 0.000 1.086 108 R CA -0.735 54.987 56.100 -0.629 0.000 0.978 108 R CB 1.644 31.319 30.300 -1.042 0.000 1.215 108 R HN 0.646 nan 8.270 nan 0.000 0.480 109 A N 1.304 124.016 122.820 -0.180 0.000 2.316 109 A HA 0.288 4.647 4.320 0.065 0.000 0.284 109 A C -0.808 176.861 177.584 0.143 0.000 1.115 109 A CA -0.487 51.558 52.037 0.013 0.000 0.812 109 A CB 0.372 19.379 19.000 0.013 0.000 1.064 109 A HN 0.690 nan 8.150 nan 0.000 0.489 110 D N 0.742 121.290 120.400 0.246 0.000 2.525 110 D HA 0.387 5.066 4.640 0.065 0.000 0.235 110 D C 0.074 176.530 176.300 0.259 0.000 1.137 110 D CA 1.536 55.736 54.000 0.334 0.000 0.868 110 D CB 0.722 41.672 40.800 0.251 0.000 1.180 110 D HN 0.725 nan 8.370 nan 0.000 0.465 111 A N 1.477 124.487 122.820 0.317 0.000 2.414 111 A HA 0.655 5.014 4.320 0.065 0.000 0.286 111 A C -0.240 177.447 177.584 0.171 0.000 1.073 111 A CA -0.706 51.457 52.037 0.211 0.000 0.727 111 A CB 1.268 20.378 19.000 0.183 0.000 1.215 111 A HN 0.554 nan 8.150 nan 0.000 0.430 112 A N 4.343 127.224 122.820 0.101 0.000 2.407 112 A HA 0.672 5.031 4.320 0.065 0.000 0.248 112 A C -2.034 175.542 177.584 -0.013 0.000 1.082 112 A CA -1.067 50.966 52.037 -0.008 0.000 0.785 112 A CB -0.325 18.697 19.000 0.037 0.000 1.020 112 A HN 0.623 nan 8.150 nan 0.000 0.489 113 P HA 0.193 nan 4.420 nan 0.000 0.274 113 P C -0.453 176.868 177.300 0.035 0.000 1.231 113 P CA 0.047 63.163 63.100 0.027 0.000 0.790 113 P CB 0.689 32.308 31.700 -0.135 0.000 0.951 114 T N 1.526 116.132 114.554 0.088 0.000 2.799 114 T HA 0.353 4.742 4.350 0.065 0.000 0.286 114 T C 0.027 174.777 174.700 0.084 0.000 0.973 114 T CA -0.328 61.813 62.100 0.070 0.000 1.035 114 T CB 0.660 69.574 68.868 0.078 0.000 0.932 114 T HN 0.114 nan 8.240 nan 0.000 0.469 115 V N 3.044 122.987 119.914 0.049 0.000 2.555 115 V HA 0.657 4.816 4.120 0.065 0.000 0.302 115 V C -0.193 175.925 176.094 0.039 0.000 1.038 115 V CA -0.695 61.631 62.300 0.044 0.000 0.887 115 V CB 2.054 33.862 31.823 -0.025 0.000 0.991 115 V HN 0.970 nan 8.190 nan 0.000 0.434 116 S N 4.573 120.322 115.700 0.081 0.000 2.571 116 S HA 0.690 5.199 4.470 0.065 0.000 0.284 116 S C -0.708 173.821 174.600 -0.118 0.000 1.128 116 S CA -0.391 57.795 58.200 -0.024 0.000 0.970 116 S CB 1.940 65.242 63.200 0.169 0.000 1.039 116 S HN 0.699 nan 8.310 nan 0.000 0.485 117 I N 2.380 122.747 120.570 -0.338 0.000 2.693 117 I HA 0.748 4.957 4.170 0.065 0.000 0.303 117 I C -1.933 173.884 176.117 -0.501 0.000 1.025 117 I CA -1.122 60.078 61.300 -0.166 0.000 1.086 117 I CB 1.154 39.183 38.000 0.048 0.000 1.268 117 I HN 0.595 nan 8.210 nan 0.000 0.440 118 F N 5.583 125.535 119.950 0.004 0.000 2.573 118 F HA 0.521 5.034 4.527 -0.024 0.000 0.316 118 F C -2.405 173.265 175.800 -0.216 0.000 1.148 118 F CA -1.962 55.956 58.000 -0.136 0.000 0.940 118 F CB 1.375 40.316 39.000 -0.099 0.000 1.214 118 F HN 0.239 nan 8.300 nan 0.000 0.448 119 P HA 0.222 nan 4.420 nan 0.000 0.274 119 P C -2.582 174.601 177.300 -0.195 0.000 1.260 119 P CA -1.065 61.767 63.100 -0.448 0.000 0.793 119 P CB 0.143 31.411 31.700 -0.719 0.000 1.048 120 P HA 0.063 nan 4.420 nan 0.000 0.272 120 P C -0.325 176.867 177.300 -0.180 0.000 1.223 120 P CA 0.065 62.980 63.100 -0.307 0.000 0.784 120 P CB 0.221 31.563 31.700 -0.596 0.000 0.923 121 S N 0.691 116.308 115.700 -0.137 0.000 2.565 121 S HA 0.156 4.665 4.470 0.065 0.000 0.274 121 S C 1.220 175.776 174.600 -0.072 0.000 1.309 121 S CA -0.244 57.905 58.200 -0.086 0.000 1.043 121 S CB 0.595 63.751 63.200 -0.073 0.000 0.939 121 S HN 0.295 nan 8.310 nan 0.000 0.504 122 S N 1.757 117.432 115.700 -0.043 0.000 2.368 122 S HA -0.232 4.277 4.470 0.065 0.000 0.226 122 S C 1.749 176.330 174.600 -0.031 0.000 1.044 122 S CA 1.788 59.972 58.200 -0.026 0.000 1.062 122 S CB -0.782 62.411 63.200 -0.012 0.000 0.931 122 S HN 0.955 nan 8.310 nan 0.000 0.440 123 E N 1.054 121.234 120.200 -0.033 0.000 2.048 123 E HA -0.336 4.053 4.350 0.065 0.000 0.202 123 E C 2.279 178.855 176.600 -0.040 0.000 1.021 123 E CA 1.824 58.205 56.400 -0.032 0.000 0.825 123 E CB -0.290 29.391 29.700 -0.032 0.000 0.756 123 E HN 0.631 nan 8.360 nan 0.000 0.454 124 Q N 0.145 119.911 119.800 -0.057 0.000 2.084 124 Q HA -0.192 4.187 4.340 0.065 0.000 0.202 124 Q C 2.449 178.409 176.000 -0.066 0.000 0.978 124 Q CA 1.685 57.447 55.803 -0.068 0.000 0.844 124 Q CB -0.167 28.514 28.738 -0.095 0.000 0.898 124 Q HN 0.437 nan 8.270 nan 0.000 0.426 125 L N 0.685 121.864 121.223 -0.072 0.000 2.081 125 L HA -0.198 4.181 4.340 0.065 0.000 0.212 125 L C 2.734 179.592 176.870 -0.021 0.000 1.080 125 L CA 1.768 56.576 54.840 -0.053 0.000 0.754 125 L CB -0.876 41.161 42.059 -0.037 0.000 0.893 125 L HN 0.477 nan 8.230 nan 0.000 0.433 126 T N -4.637 109.906 114.554 -0.018 0.000 3.025 126 T HA -0.087 4.302 4.350 0.065 0.000 0.270 126 T C 1.527 176.220 174.700 -0.011 0.000 1.126 126 T CA 1.270 63.365 62.100 -0.008 0.000 1.105 126 T CB -0.221 68.642 68.868 -0.008 0.000 0.884 126 T HN 0.238 nan 8.240 nan 0.000 0.522 127 S N 0.267 115.955 115.700 -0.019 0.000 2.577 127 S HA 0.481 4.990 4.470 0.065 0.000 0.219 127 S C 1.732 176.322 174.600 -0.017 0.000 0.962 127 S CA 0.011 58.200 58.200 -0.019 0.000 0.921 127 S CB -0.013 63.171 63.200 -0.027 0.000 0.789 127 S HN 0.951 nan 8.310 nan 0.000 0.497 128 G N 1.167 109.960 108.800 -0.013 0.000 2.162 128 G HA2 -0.183 3.816 3.960 0.065 0.000 0.260 128 G HA3 -0.183 3.816 3.960 0.065 0.000 0.260 128 G C 0.261 175.153 174.900 -0.013 0.000 0.976 128 G CA -0.070 45.028 45.100 -0.004 0.000 0.655 128 G HN 0.856 nan 8.290 nan 0.000 0.533 129 G N -1.163 107.615 108.800 -0.037 0.000 2.537 129 G HA2 0.926 4.925 3.960 0.065 0.000 0.323 129 G HA3 0.926 4.925 3.960 0.065 0.000 0.323 129 G C -0.441 174.395 174.900 -0.108 0.000 1.207 129 G CA -0.116 44.950 45.100 -0.057 0.000 0.976 129 G HN 1.691 nan 8.290 nan 0.000 0.487 130 A N 0.144 122.878 122.820 -0.144 0.000 2.466 130 A HA 0.708 5.067 4.320 0.065 0.000 0.284 130 A C -0.576 176.848 177.584 -0.267 0.000 1.049 130 A CA -0.458 51.410 52.037 -0.281 0.000 0.760 130 A CB 1.341 20.087 19.000 -0.424 0.000 1.274 130 A HN 0.859 nan 8.150 nan 0.000 0.412 131 S N 1.047 116.584 115.700 -0.272 0.000 2.605 131 S HA 0.592 5.101 4.470 0.065 0.000 0.308 131 S C -0.351 174.111 174.600 -0.231 0.000 1.113 131 S CA -0.524 57.536 58.200 -0.234 0.000 1.049 131 S CB 1.563 64.658 63.200 -0.176 0.000 1.001 131 S HN 0.724 nan 8.310 nan 0.000 0.480 132 V N 3.715 123.488 119.914 -0.235 0.000 2.439 132 V HA 0.514 4.673 4.120 0.065 0.000 0.282 132 V C -0.061 176.025 176.094 -0.013 0.000 1.039 132 V CA -0.589 61.668 62.300 -0.073 0.000 0.913 132 V CB 1.429 33.275 31.823 0.038 0.000 0.983 132 V HN 0.660 nan 8.190 nan 0.000 0.460 133 V N 3.447 123.442 119.914 0.135 0.000 2.667 133 V HA 0.562 4.721 4.120 0.065 0.000 0.308 133 V C -0.331 175.881 176.094 0.197 0.000 1.048 133 V CA -0.479 61.863 62.300 0.069 0.000 0.928 133 V CB 1.915 33.603 31.823 -0.225 0.000 1.004 133 V HN 1.022 nan 8.190 nan 0.000 0.444 134 c N 5.330 123.942 118.600 0.020 0.000 2.607 134 c HA 0.721 5.330 4.570 0.065 0.000 0.350 134 c C -1.072 172.903 174.090 -0.192 0.000 1.101 134 c CA -0.705 55.595 56.329 -0.049 0.000 1.282 134 c CB -0.082 42.370 42.510 -0.097 0.000 1.825 134 c HN 0.668 nan 8.230 nan 0.000 0.460 135 F N 5.359 125.435 119.950 0.211 0.000 2.425 135 F HA 0.776 5.319 4.527 0.028 0.000 0.331 135 F C -0.073 175.791 175.800 0.108 0.000 1.085 135 F CA -1.062 57.028 58.000 0.150 0.000 1.028 135 F CB 1.283 40.387 39.000 0.173 0.000 1.177 135 F HN 0.240 nan 8.300 nan 0.000 0.487 136 L N 3.973 125.389 121.223 0.322 0.000 2.442 136 L HA 0.412 4.791 4.340 0.065 0.000 0.261 136 L C -0.823 176.280 176.870 0.388 0.000 1.000 136 L CA -0.469 54.510 54.840 0.232 0.000 0.882 136 L CB 0.702 42.807 42.059 0.076 0.000 1.207 136 L HN 0.438 nan 8.230 nan 0.000 0.443 137 N N 1.779 120.661 118.700 0.302 0.000 2.417 137 N HA 0.371 5.150 4.740 0.065 0.000 0.300 137 N C -0.231 175.417 175.510 0.230 0.000 1.102 137 N CA -0.851 52.348 53.050 0.249 0.000 0.886 137 N CB 1.049 39.613 38.487 0.129 0.000 1.203 137 N HN 0.415 nan 8.380 nan 0.000 0.496 138 N N -0.341 118.437 118.700 0.130 0.000 2.667 138 N HA -0.218 4.561 4.740 0.065 0.000 0.263 138 N C -1.302 174.304 175.510 0.160 0.000 1.038 138 N CA 0.562 53.655 53.050 0.070 0.000 0.749 138 N CB -1.476 37.043 38.487 0.052 0.000 0.892 138 N HN 0.489 nan 8.380 nan 0.000 0.546 139 F N -1.515 118.507 119.950 0.121 0.000 2.556 139 F HA 0.850 5.413 4.527 0.061 0.000 0.327 139 F C -0.372 175.615 175.800 0.311 0.000 1.059 139 F CA -1.475 56.569 58.000 0.074 0.000 0.953 139 F CB 1.339 40.239 39.000 -0.166 0.000 1.227 139 F HN 0.042 nan 8.300 nan 0.000 0.478 140 Y N 2.470 123.022 120.300 0.420 0.000 2.480 140 Y HA 0.479 5.067 4.550 0.064 0.000 0.329 140 Y C -2.930 173.277 175.900 0.512 0.000 1.127 140 Y CA -2.239 56.122 58.100 0.435 0.000 1.037 140 Y CB 2.368 40.991 38.460 0.272 0.000 1.320 140 Y HN 0.558 nan 8.280 nan 0.000 0.446 141 P HA 0.091 nan 4.420 nan 0.000 0.277 141 P C -0.416 176.817 177.300 -0.111 0.000 1.276 141 P CA -0.071 62.574 63.100 -0.758 0.000 0.788 141 P CB 0.952 32.272 31.700 -0.633 0.000 1.114 142 K N -0.886 119.209 120.400 -0.508 0.000 2.439 142 K HA 0.018 4.377 4.320 0.065 0.000 0.197 142 K C 0.011 176.643 176.600 0.053 0.000 1.041 142 K CA 0.685 56.700 56.287 -0.455 0.000 0.970 142 K CB -0.292 31.386 32.500 -1.370 0.000 0.773 142 K HN 0.237 nan 8.250 nan 0.000 0.479 143 D N 1.682 122.069 120.400 -0.021 0.000 2.312 143 D HA 0.245 4.924 4.640 0.065 0.000 0.252 143 D C -0.454 175.887 176.300 0.069 0.000 1.150 143 D CA 0.190 54.183 54.000 -0.011 0.000 0.870 143 D CB 1.337 42.074 40.800 -0.105 0.000 1.153 143 D HN 0.249 nan 8.370 nan 0.000 0.457 144 I N 1.557 122.178 120.570 0.085 0.000 2.828 144 I HA 0.181 4.390 4.170 0.065 0.000 0.295 144 I C -1.838 174.317 176.117 0.063 0.000 1.459 144 I CA -0.730 60.587 61.300 0.029 0.000 1.015 144 I CB 2.262 40.143 38.000 -0.197 0.000 1.345 144 I HN 0.123 nan 8.210 nan 0.000 0.449 145 N N 5.214 123.926 118.700 0.019 0.000 2.354 145 N HA 0.448 5.227 4.740 0.065 0.000 0.287 145 N C -1.367 174.143 175.510 0.001 0.000 1.016 145 N CA -0.280 52.796 53.050 0.043 0.000 0.871 145 N CB 2.950 41.452 38.487 0.024 0.000 1.299 145 N HN 0.328 nan 8.380 nan 0.000 0.482 146 V N 1.692 121.618 119.914 0.021 0.000 2.547 146 V HA 0.515 4.674 4.120 0.065 0.000 0.299 146 V C -0.500 175.564 176.094 -0.049 0.000 1.040 146 V CA -0.489 61.772 62.300 -0.066 0.000 0.913 146 V CB 1.638 33.409 31.823 -0.086 0.000 0.992 146 V HN 0.591 nan 8.190 nan 0.000 0.449 147 K N 5.101 125.415 120.400 -0.143 0.000 2.427 147 K HA 0.478 4.837 4.320 0.065 0.000 0.252 147 K C -2.047 174.450 176.600 -0.171 0.000 0.931 147 K CA -0.663 55.586 56.287 -0.064 0.000 0.793 147 K CB 1.697 34.174 32.500 -0.039 0.000 1.211 147 K HN 0.713 nan 8.250 nan 0.000 0.426 148 W N 3.108 124.409 121.300 0.001 0.000 2.573 148 W HA 0.450 5.139 4.660 0.049 0.000 0.326 148 W C -0.410 176.096 176.519 -0.022 0.000 1.049 148 W CA -0.558 56.789 57.345 0.003 0.000 1.220 148 W CB 1.715 31.187 29.460 0.020 0.000 1.373 148 W HN 0.265 nan 8.180 nan 0.000 0.507 149 K N 3.738 124.250 120.400 0.186 0.000 2.378 149 K HA 0.624 4.983 4.320 0.065 0.000 0.252 149 K C -1.027 175.558 176.600 -0.024 0.000 0.931 149 K CA -0.896 55.421 56.287 0.051 0.000 0.794 149 K CB 2.360 34.850 32.500 -0.015 0.000 1.181 149 K HN 0.357 nan 8.250 nan 0.000 0.425 150 I N 2.562 123.055 120.570 -0.128 0.000 2.389 150 I HA 0.092 4.301 4.170 0.065 0.000 0.288 150 I C -0.447 175.487 176.117 -0.305 0.000 0.999 150 I CA -0.324 60.769 61.300 -0.345 0.000 1.129 150 I CB 1.578 39.343 38.000 -0.391 0.000 1.288 150 I HN 0.699 nan 8.210 nan 0.000 0.444 151 D N 5.305 125.495 120.400 -0.350 0.000 2.811 151 D HA -0.199 4.480 4.640 0.065 0.000 0.231 151 D C 1.017 177.242 176.300 -0.126 0.000 1.157 151 D CA 1.782 55.665 54.000 -0.194 0.000 0.716 151 D CB -0.856 39.896 40.800 -0.079 0.000 1.077 151 D HN 1.138 nan 8.370 nan 0.000 0.428 152 G N -1.523 107.200 108.800 -0.128 0.000 2.141 152 G HA2 -0.149 3.850 3.960 0.065 0.000 0.231 152 G HA3 -0.149 3.850 3.960 0.065 0.000 0.231 152 G C 0.229 175.093 174.900 -0.060 0.000 0.984 152 G CA 0.915 45.966 45.100 -0.081 0.000 0.660 152 G HN 1.406 nan 8.290 nan 0.000 0.525 153 S N -2.515 113.146 115.700 -0.065 0.000 2.625 153 S HA 0.943 5.452 4.470 0.065 0.000 0.271 153 S C 0.621 175.203 174.600 -0.029 0.000 1.161 153 S CA 0.712 58.888 58.200 -0.041 0.000 0.820 153 S CB 1.401 64.579 63.200 -0.037 0.000 1.137 153 S HN 2.144 nan 8.310 nan 0.000 0.470 154 E N 0.652 120.847 120.200 -0.009 0.000 3.729 154 E HA -0.083 4.306 4.350 0.065 0.000 0.375 154 E C 0.416 177.036 176.600 0.032 0.000 1.613 154 E CA 2.369 58.775 56.400 0.010 0.000 2.018 154 E CB -1.262 28.439 29.700 0.000 0.000 1.753 154 E HN 2.372 nan 8.360 nan 0.000 0.404 155 R N -0.752 119.762 120.500 0.023 0.000 1.245 155 R HA -0.091 4.288 4.340 0.065 0.000 0.421 155 R C 0.179 176.517 176.300 0.064 0.000 1.297 155 R CA 1.433 57.550 56.100 0.028 0.000 0.855 155 R CB -1.727 28.591 30.300 0.029 0.000 2.846 155 R HN 0.803 nan 8.270 nan 0.000 0.507 156 Q N 0.930 120.750 119.800 0.033 0.000 2.143 156 Q HA 0.222 4.601 4.340 0.065 0.000 0.242 156 Q C -0.370 175.636 176.000 0.010 0.000 0.790 156 Q CA -0.466 55.364 55.803 0.045 0.000 0.954 156 Q CB 0.665 29.435 28.738 0.054 0.000 1.155 156 Q HN 0.483 nan 8.270 nan 0.000 0.474 157 N N 0.389 119.081 118.700 -0.012 0.000 2.520 157 N HA 0.243 5.022 4.740 0.065 0.000 0.273 157 N C 0.854 176.328 175.510 -0.060 0.000 1.155 157 N CA 1.388 54.424 53.050 -0.024 0.000 0.967 157 N CB 1.272 39.747 38.487 -0.019 0.000 1.092 157 N HN 0.358 nan 8.380 nan 0.000 0.457 158 G N 0.229 108.993 108.800 -0.060 0.000 2.336 158 G HA2 -0.295 3.704 3.960 0.065 0.000 0.233 158 G HA3 -0.295 3.704 3.960 0.065 0.000 0.233 158 G C -0.085 174.736 174.900 -0.131 0.000 1.053 158 G CA 0.112 45.154 45.100 -0.096 0.000 0.625 158 G HN 0.514 nan 8.290 nan 0.000 0.511 159 V N 2.774 122.603 119.914 -0.141 0.000 2.420 159 V HA 0.368 4.527 4.120 0.065 0.000 0.274 159 V C 0.774 176.843 176.094 -0.041 0.000 1.003 159 V CA 0.728 62.943 62.300 -0.142 0.000 1.092 159 V CB 0.611 32.404 31.823 -0.051 0.000 1.002 159 V HN 0.389 nan 8.190 nan 0.000 0.473 160 L N 5.886 127.075 121.223 -0.056 0.000 2.333 160 L HA 0.532 4.911 4.340 0.065 0.000 0.280 160 L C -0.041 176.792 176.870 -0.061 0.000 1.004 160 L CA -0.328 54.497 54.840 -0.026 0.000 0.820 160 L CB 1.800 43.841 42.059 -0.030 0.000 1.247 160 L HN 0.625 nan 8.230 nan 0.000 0.416 161 N N 1.039 119.669 118.700 -0.117 0.000 2.384 161 N HA 0.607 5.386 4.740 0.065 0.000 0.301 161 N C -1.170 173.980 175.510 -0.600 0.000 1.133 161 N CA -0.595 52.203 53.050 -0.421 0.000 0.853 161 N CB 2.098 40.169 38.487 -0.694 0.000 1.241 161 N HN 0.377 nan 8.380 nan 0.000 0.502 162 S N 0.340 115.601 115.700 -0.731 0.000 2.548 162 S HA 0.484 4.993 4.470 0.065 0.000 0.276 162 S C -1.644 172.713 174.600 -0.406 0.000 1.129 162 S CA -0.675 57.294 58.200 -0.384 0.000 0.931 162 S CB 1.120 64.273 63.200 -0.079 0.000 1.068 162 S HN 0.401 nan 8.310 nan 0.000 0.480 163 W N 2.392 123.781 121.300 0.148 0.000 2.785 163 W HA 0.370 5.075 4.660 0.075 0.000 0.333 163 W C 0.438 177.040 176.519 0.140 0.000 1.062 163 W CA -0.862 56.585 57.345 0.170 0.000 1.233 163 W CB 1.607 31.169 29.460 0.171 0.000 1.413 163 W HN 0.695 nan 8.180 nan 0.000 0.489 164 T N -1.293 113.459 114.554 0.331 0.000 2.824 164 T HA 0.275 4.664 4.350 0.065 0.000 0.277 164 T C -0.018 174.821 174.700 0.231 0.000 0.975 164 T CA -0.503 61.719 62.100 0.205 0.000 0.966 164 T CB 1.579 70.507 68.868 0.101 0.000 1.054 164 T HN 0.171 nan 8.240 nan 0.000 0.533 165 D N 0.180 120.658 120.400 0.130 0.000 2.388 165 D HA 0.197 4.876 4.640 0.065 0.000 0.254 165 D C 0.284 176.531 176.300 -0.088 0.000 1.111 165 D CA -0.483 53.588 54.000 0.119 0.000 0.993 165 D CB 0.636 41.483 40.800 0.078 0.000 1.118 165 D HN 0.719 nan 8.370 nan 0.000 0.502 166 Q N 0.655 120.302 119.800 -0.255 0.000 2.333 166 Q HA -0.066 4.313 4.340 0.065 0.000 0.299 166 Q C -0.103 175.692 176.000 -0.343 0.000 1.067 166 Q CA 0.366 55.737 55.803 -0.720 0.000 0.943 166 Q CB 0.621 29.081 28.738 -0.464 0.000 1.233 166 Q HN 0.348 nan 8.270 nan 0.000 0.401 167 D N 0.663 120.857 120.400 -0.344 0.000 2.344 167 D HA -0.006 4.673 4.640 0.065 0.000 0.244 167 D C 0.474 176.695 176.300 -0.132 0.000 1.134 167 D CA 0.496 54.385 54.000 -0.185 0.000 0.930 167 D CB 1.099 41.801 40.800 -0.163 0.000 1.175 167 D HN 0.710 nan 8.370 nan 0.000 0.437 168 S N 2.198 117.846 115.700 -0.086 0.000 2.458 168 S HA -0.077 4.432 4.470 0.065 0.000 0.223 168 S C 1.599 176.165 174.600 -0.057 0.000 1.019 168 S CA 0.368 58.532 58.200 -0.061 0.000 0.937 168 S CB 0.275 63.450 63.200 -0.040 0.000 0.788 168 S HN 0.440 nan 8.310 nan 0.000 0.511 169 K N 2.783 123.148 120.400 -0.059 0.000 2.044 169 K HA 0.059 4.418 4.320 0.065 0.000 0.204 169 K C 0.089 176.653 176.600 -0.061 0.000 1.045 169 K CA 1.323 57.579 56.287 -0.051 0.000 0.951 169 K CB -0.288 32.185 32.500 -0.044 0.000 0.738 169 K HN 0.662 nan 8.250 nan 0.000 0.443 170 D N -1.775 118.581 120.400 -0.075 0.000 2.449 170 D HA 0.245 4.924 4.640 0.065 0.000 0.250 170 D C -0.604 175.623 176.300 -0.121 0.000 1.050 170 D CA -0.806 53.143 54.000 -0.086 0.000 1.024 170 D CB 1.665 42.423 40.800 -0.070 0.000 1.218 170 D HN -0.101 nan 8.370 nan 0.000 0.566 171 S N -0.697 114.913 115.700 -0.150 0.000 2.506 171 S HA 0.248 4.757 4.470 0.065 0.000 0.245 171 S C 0.121 174.607 174.600 -0.189 0.000 1.088 171 S CA -0.568 57.518 58.200 -0.191 0.000 1.099 171 S CB -0.700 62.377 63.200 -0.204 0.000 0.805 171 S HN 0.660 nan 8.310 nan 0.000 0.461 172 T N -0.685 113.768 114.554 -0.168 0.000 2.881 172 T HA 0.650 5.039 4.350 0.065 0.000 0.278 172 T C -0.551 173.925 174.700 -0.373 0.000 0.982 172 T CA -0.374 61.672 62.100 -0.091 0.000 0.989 172 T CB 0.640 69.492 68.868 -0.027 0.000 1.058 172 T HN 0.156 nan 8.240 nan 0.000 0.529 173 Y N -0.686 119.426 120.300 -0.314 0.000 2.549 173 Y HA 0.663 5.251 4.550 0.063 0.000 0.339 173 Y C 0.439 175.924 175.900 -0.692 0.000 1.053 173 Y CA -0.896 56.904 58.100 -0.501 0.000 1.105 173 Y CB 2.620 40.675 38.460 -0.675 0.000 1.258 173 Y HN 0.790 nan 8.280 nan 0.000 0.478 174 S N 2.498 118.110 115.700 -0.148 0.000 2.549 174 S HA 0.707 5.216 4.470 0.065 0.000 0.280 174 S C -1.329 173.449 174.600 0.295 0.000 1.109 174 S CA -0.880 57.377 58.200 0.094 0.000 0.905 174 S CB 1.849 65.095 63.200 0.077 0.000 1.081 174 S HN 0.653 nan 8.310 nan 0.000 0.477 175 M N 2.032 121.883 119.600 0.419 0.000 2.501 175 M HA 0.661 5.180 4.480 0.065 0.000 0.293 175 M C -1.569 174.832 176.300 0.168 0.000 1.192 175 M CA -0.332 55.101 55.300 0.221 0.000 0.886 175 M CB 2.127 34.871 32.600 0.239 0.000 1.710 175 M HN 0.617 nan 8.290 nan 0.000 0.457 176 S N 1.836 117.548 115.700 0.019 0.000 2.521 176 S HA 0.714 5.223 4.470 0.065 0.000 0.295 176 S C -1.480 173.078 174.600 -0.069 0.000 1.098 176 S CA -0.449 57.801 58.200 0.084 0.000 0.999 176 S CB 1.850 65.171 63.200 0.201 0.000 1.034 176 S HN 0.749 nan 8.310 nan 0.000 0.483 177 S N 2.744 118.455 115.700 0.018 0.000 2.532 177 S HA 0.754 5.263 4.470 0.065 0.000 0.299 177 S C -1.231 173.505 174.600 0.227 0.000 1.105 177 S CA -0.352 57.937 58.200 0.149 0.000 1.018 177 S CB 1.380 64.782 63.200 0.336 0.000 1.021 177 S HN 0.738 nan 8.310 nan 0.000 0.483 178 T N 4.734 119.311 114.554 0.038 0.000 2.879 178 T HA 0.449 4.838 4.350 0.065 0.000 0.290 178 T C -1.180 173.287 174.700 -0.387 0.000 0.993 178 T CA -0.424 61.588 62.100 -0.147 0.000 0.975 178 T CB 1.189 69.981 68.868 -0.125 0.000 0.981 178 T HN 0.546 nan 8.240 nan 0.000 0.439 179 L N 3.689 124.474 121.223 -0.730 0.000 2.282 179 L HA 0.683 5.062 4.340 0.065 0.000 0.288 179 L C -0.350 176.282 176.870 -0.398 0.000 1.033 179 L CA 0.303 54.705 54.840 -0.729 0.000 0.807 179 L CB 1.148 42.524 42.059 -1.139 0.000 1.209 179 L HN 0.615 nan 8.230 nan 0.000 0.423 180 T N 6.258 120.658 114.554 -0.256 0.000 2.829 180 T HA 0.759 5.148 4.350 0.065 0.000 0.280 180 T C -0.430 174.205 174.700 -0.108 0.000 0.999 180 T CA -0.362 61.636 62.100 -0.169 0.000 0.983 180 T CB 1.199 69.989 68.868 -0.130 0.000 0.968 180 T HN 0.497 nan 8.240 nan 0.000 0.446 181 L N 1.090 122.270 121.223 -0.073 0.000 2.357 181 L HA 0.666 5.045 4.340 0.065 0.000 0.244 181 L C 0.376 177.248 176.870 0.004 0.000 1.115 181 L CA -1.428 53.409 54.840 -0.006 0.000 0.919 181 L CB 1.827 43.929 42.059 0.072 0.000 1.532 181 L HN 0.632 nan 8.230 nan 0.000 0.416 182 T N -3.264 111.316 114.554 0.045 0.000 2.874 182 T HA 0.211 4.600 4.350 0.065 0.000 0.281 182 T C 0.703 175.456 174.700 0.088 0.000 0.994 182 T CA -0.655 61.471 62.100 0.044 0.000 1.015 182 T CB 1.767 70.664 68.868 0.048 0.000 1.028 182 T HN 0.689 nan 8.240 nan 0.000 0.523 183 K N 0.500 120.941 120.400 0.068 0.000 2.044 183 K HA -0.224 4.135 4.320 0.065 0.000 0.210 183 K C 1.387 178.091 176.600 0.174 0.000 1.049 183 K CA 2.092 58.447 56.287 0.113 0.000 0.927 183 K CB -0.339 32.202 32.500 0.069 0.000 0.713 183 K HN 0.610 nan 8.250 nan 0.000 0.443 184 D N 0.583 121.053 120.400 0.117 0.000 2.092 184 D HA -0.193 4.486 4.640 0.065 0.000 0.193 184 D C 1.846 178.228 176.300 0.136 0.000 0.994 184 D CA 1.244 55.307 54.000 0.104 0.000 0.828 184 D CB -0.292 40.549 40.800 0.068 0.000 0.963 184 D HN 0.400 nan 8.370 nan 0.000 0.450 185 E N -0.641 119.655 120.200 0.159 0.000 2.085 185 E HA -0.221 4.168 4.350 0.065 0.000 0.194 185 E C 2.112 178.906 176.600 0.323 0.000 0.994 185 E CA 0.694 57.224 56.400 0.217 0.000 0.801 185 E CB -0.151 29.653 29.700 0.173 0.000 0.743 185 E HN 0.298 nan 8.360 nan 0.000 0.453 186 Y N 1.690 122.098 120.300 0.182 0.000 2.165 186 Y HA -0.197 4.397 4.550 0.072 0.000 0.286 186 Y C 1.598 177.648 175.900 0.250 0.000 1.155 186 Y CA 1.946 60.180 58.100 0.224 0.000 1.164 186 Y CB 0.007 38.509 38.460 0.070 0.000 0.978 186 Y HN 0.036 nan 8.280 nan 0.000 0.513 187 E N -0.414 119.844 120.200 0.096 0.000 2.511 187 E HA -0.057 4.332 4.350 0.065 0.000 0.196 187 E C 1.770 178.340 176.600 -0.049 0.000 1.066 187 E CA 0.084 56.474 56.400 -0.016 0.000 0.871 187 E CB -0.003 29.740 29.700 0.071 0.000 0.863 187 E HN 0.473 nan 8.360 nan 0.000 0.520 188 R N -0.091 120.386 120.500 -0.038 0.000 2.317 188 R HA 0.098 4.477 4.340 0.065 0.000 0.208 188 R C -0.057 175.904 176.300 -0.566 0.000 0.914 188 R CA 0.290 56.239 56.100 -0.252 0.000 1.060 188 R CB 0.289 30.427 30.300 -0.270 0.000 1.015 188 R HN 0.174 nan 8.270 nan 0.000 0.498 189 H N -2.631 116.390 119.070 -0.082 0.000 2.855 189 H HA 0.240 4.834 4.556 0.063 0.000 0.363 189 H C 0.055 175.289 175.328 -0.156 0.000 1.185 189 H CA -0.790 55.171 56.048 -0.144 0.000 1.174 189 H CB 1.536 31.167 29.762 -0.219 0.000 1.857 189 H HN -0.214 nan 8.280 nan 0.000 0.565 190 N N -0.435 118.212 118.700 -0.088 0.000 2.638 190 N HA 0.015 4.794 4.740 0.065 0.000 0.220 190 N C -0.432 174.979 175.510 -0.165 0.000 1.031 190 N CA 0.515 53.514 53.050 -0.085 0.000 1.062 190 N CB 0.451 38.897 38.487 -0.069 0.000 1.406 190 N HN 0.512 nan 8.380 nan 0.000 0.495 191 S N -0.297 115.228 115.700 -0.290 0.000 2.513 191 S HA 0.377 4.886 4.470 0.065 0.000 0.276 191 S C -1.174 173.058 174.600 -0.614 0.000 1.254 191 S CA -0.562 57.437 58.200 -0.335 0.000 1.053 191 S CB 0.413 63.492 63.200 -0.201 0.000 0.958 191 S HN 0.242 nan 8.310 nan 0.000 0.491 192 Y N 0.967 120.982 120.300 -0.475 0.000 2.341 192 Y HA 0.503 5.100 4.550 0.079 0.000 0.338 192 Y C 0.553 176.349 175.900 -0.174 0.000 0.965 192 Y CA -0.612 57.293 58.100 -0.324 0.000 1.108 192 Y CB 2.235 40.407 38.460 -0.480 0.000 1.180 192 Y HN 0.673 nan 8.280 nan 0.000 0.458 193 T N 2.379 116.984 114.554 0.086 0.000 2.887 193 T HA 0.427 4.816 4.350 0.065 0.000 0.288 193 T C -1.315 173.299 174.700 -0.144 0.000 1.021 193 T CA -0.593 61.503 62.100 -0.006 0.000 1.000 193 T CB 1.413 70.249 68.868 -0.054 0.000 1.034 193 T HN 0.717 nan 8.240 nan 0.000 0.467 194 c N 3.490 121.895 118.600 -0.325 0.000 2.346 194 c HA 0.557 5.166 4.570 0.065 0.000 0.326 194 c C -0.684 173.184 174.090 -0.369 0.000 1.224 194 c CA -0.468 55.460 56.329 -0.667 0.000 1.408 194 c CB -0.525 41.538 42.510 -0.744 0.000 2.089 194 c HN 0.932 nan 8.230 nan 0.000 0.456 195 E N 3.717 123.719 120.200 -0.330 0.000 2.187 195 E HA 0.632 5.021 4.350 0.065 0.000 0.268 195 E C -0.682 175.807 176.600 -0.186 0.000 0.896 195 E CA -0.344 55.939 56.400 -0.196 0.000 0.766 195 E CB 2.021 31.642 29.700 -0.131 0.000 1.142 195 E HN 0.791 nan 8.360 nan 0.000 0.408 196 A N 2.571 125.304 122.820 -0.145 0.000 2.304 196 A HA 0.523 4.882 4.320 0.065 0.000 0.314 196 A C -0.466 177.069 177.584 -0.083 0.000 1.187 196 A CA -0.634 51.324 52.037 -0.132 0.000 0.810 196 A CB 0.962 19.869 19.000 -0.156 0.000 1.183 196 A HN 0.485 nan 8.150 nan 0.000 0.487 197 T N 3.049 117.568 114.554 -0.059 0.000 2.770 197 T HA 0.487 4.876 4.350 0.065 0.000 0.283 197 T C -0.606 174.101 174.700 0.011 0.000 0.988 197 T CA -0.158 61.928 62.100 -0.023 0.000 0.957 197 T CB 0.420 69.272 68.868 -0.027 0.000 0.930 197 T HN 0.701 nan 8.240 nan 0.000 0.443 198 H N 2.329 121.342 119.070 -0.095 0.000 2.717 198 H HA 0.258 4.854 4.556 0.067 0.000 0.366 198 H C 0.887 176.188 175.328 -0.044 0.000 1.132 198 H CA -0.800 55.193 56.048 -0.093 0.000 1.180 198 H CB 1.857 31.545 29.762 -0.123 0.000 1.678 198 H HN 0.683 nan 8.280 nan 0.000 0.537 199 K N 1.517 121.697 120.400 -0.367 0.000 2.360 199 K HA -0.131 4.228 4.320 0.065 0.000 0.201 199 K C 1.323 177.885 176.600 -0.063 0.000 1.046 199 K CA 1.799 57.966 56.287 -0.200 0.000 0.940 199 K CB -0.049 32.307 32.500 -0.240 0.000 0.748 199 K HN 0.312 nan 8.250 nan 0.000 0.465 200 T N 0.307 114.903 114.554 0.070 0.000 2.918 200 T HA -0.114 4.275 4.350 0.065 0.000 0.271 200 T C 0.325 175.094 174.700 0.115 0.000 1.104 200 T CA 1.217 63.456 62.100 0.232 0.000 1.114 200 T CB -0.251 68.924 68.868 0.511 0.000 0.855 200 T HN 0.675 nan 8.240 nan 0.000 0.518 201 S N -1.785 113.958 115.700 0.072 0.000 2.578 201 S HA 0.359 4.868 4.470 0.065 0.000 0.272 201 S C 0.849 175.459 174.600 0.016 0.000 1.145 201 S CA 0.047 58.271 58.200 0.039 0.000 0.835 201 S CB 1.053 64.276 63.200 0.040 0.000 1.104 201 S HN 0.167 nan 8.310 nan 0.000 0.458 202 T N 0.060 114.618 114.554 0.007 0.000 2.770 202 T HA 0.143 4.532 4.350 0.065 0.000 0.258 202 T C 0.881 175.579 174.700 -0.005 0.000 1.039 202 T CA 1.175 63.273 62.100 -0.003 0.000 1.143 202 T CB -0.903 67.963 68.868 -0.003 0.000 0.866 202 T HN 0.798 nan 8.240 nan 0.000 0.428 203 S N 3.858 119.557 115.700 -0.002 0.000 2.549 203 S HA 0.417 4.926 4.470 0.065 0.000 0.279 203 S C -2.408 172.186 174.600 -0.010 0.000 1.321 203 S CA -1.073 57.122 58.200 -0.007 0.000 1.054 203 S CB 0.735 63.931 63.200 -0.006 0.000 0.899 203 S HN 0.369 nan 8.310 nan 0.000 0.497 204 P HA 0.266 nan 4.420 nan 0.000 0.272 204 P C -0.612 176.668 177.300 -0.033 0.000 1.240 204 P CA -0.389 62.694 63.100 -0.030 0.000 0.791 204 P CB 0.400 32.075 31.700 -0.042 0.000 0.978 205 I N 1.302 121.845 120.570 -0.045 0.000 2.304 205 I HA 0.197 4.406 4.170 0.065 0.000 0.291 205 I C -0.383 175.693 176.117 -0.068 0.000 1.018 205 I CA -0.582 60.690 61.300 -0.047 0.000 1.260 205 I CB 0.874 38.844 38.000 -0.050 0.000 1.390 205 I HN -0.055 nan 8.210 nan 0.000 0.475 206 V N 6.992 126.872 119.914 -0.058 0.000 2.459 206 V HA 0.524 4.683 4.120 0.065 0.000 0.295 206 V C -0.070 175.989 176.094 -0.059 0.000 1.029 206 V CA -0.809 61.450 62.300 -0.070 0.000 0.874 206 V CB 1.756 33.545 31.823 -0.057 0.000 0.985 206 V HN 0.547 nan 8.190 nan 0.000 0.438 207 K N 2.942 123.296 120.400 -0.076 0.000 2.427 207 K HA 0.845 5.204 4.320 0.065 0.000 0.252 207 K C -0.656 175.936 176.600 -0.014 0.000 0.931 207 K CA -0.369 55.891 56.287 -0.045 0.000 0.793 207 K CB 2.384 34.844 32.500 -0.066 0.000 1.211 207 K HN 1.005 nan 8.250 nan 0.000 0.426 208 S N 0.672 116.406 115.700 0.057 0.000 2.655 208 S HA 0.795 5.304 4.470 0.065 0.000 0.266 208 S C -1.124 173.625 174.600 0.247 0.000 1.149 208 S CA -1.044 57.227 58.200 0.119 0.000 0.818 208 S CB 1.182 64.383 63.200 0.003 0.000 1.130 208 S HN 0.530 nan 8.310 nan 0.000 0.476 209 F N -1.078 118.932 119.950 0.101 0.000 2.711 209 F HA 0.799 5.398 4.527 0.119 0.000 0.313 209 F C -1.588 174.298 175.800 0.143 0.000 1.141 209 F CA -0.973 57.085 58.000 0.097 0.000 0.941 209 F CB 1.118 40.173 39.000 0.093 0.000 1.349 209 F HN 0.552 nan 8.300 nan 0.000 0.464 210 N N 1.272 120.110 118.700 0.230 0.000 2.314 210 N HA 0.364 5.143 4.740 0.065 0.000 0.294 210 N C 0.238 175.901 175.510 0.255 0.000 1.029 210 N CA -0.723 52.395 53.050 0.113 0.000 0.845 210 N CB 2.672 41.197 38.487 0.064 0.000 1.321 210 N HN 0.701 nan 8.380 nan 0.000 0.481 211 R N 0.950 121.579 120.500 0.215 0.000 2.127 211 R HA -0.160 4.219 4.340 0.065 0.000 0.238 211 R C 1.304 177.689 176.300 0.141 0.000 1.134 211 R CA 1.574 57.809 56.100 0.224 0.000 0.975 211 R CB -0.029 30.335 30.300 0.108 0.000 0.865 211 R HN 0.593 nan 8.270 nan 0.000 0.447 212 N N 0.733 119.487 118.700 0.089 0.000 2.331 212 N HA -0.165 4.614 4.740 0.065 0.000 0.180 212 N C 0.757 176.309 175.510 0.070 0.000 1.019 212 N CA 1.211 54.298 53.050 0.061 0.000 0.881 212 N CB -0.316 38.190 38.487 0.032 0.000 0.972 212 N HN 0.303 nan 8.380 nan 0.000 0.435 213 E N -0.708 119.546 120.200 0.090 0.000 2.494 213 E HA 0.103 4.492 4.350 0.065 0.000 0.193 213 E C -0.116 176.536 176.600 0.088 0.000 1.074 213 E CA -0.239 56.210 56.400 0.081 0.000 0.867 213 E CB 0.029 29.780 29.700 0.084 0.000 0.924 213 E HN 0.323 nan 8.360 nan 0.000 0.502 214 C N 0.000 119.362 119.300 0.104 0.000 2.653 214 C HA 0.000 4.499 4.460 0.065 0.000 0.325 214 C CA 0.000 59.072 59.018 0.090 0.000 1.963 214 C CB 0.000 27.812 27.740 0.119 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568