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 3hzk_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLAF DATA SEQUENCE IAKGYTTEYS SSVKGRFTIS RDNSQSFLYL QLRAEDSATY YcARDINPGL DATA SEQUENCE DYWGQGTSVT VSRAKTTPPS VYPLAPGSXX XNSMVTLGcL VKGYFPEPVT DATA SEQUENCE VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE TVTcNVAHPA DATA SEQUENCE SSTKVDKKIV PR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 1 E CB 0.000 29.700 29.700 0.001 0.000 0.812 2 V N 4.142 123.951 119.914 -0.176 0.000 2.508 2 V HA 0.255 4.292 4.120 -0.138 0.000 0.281 2 V C 0.010 176.011 176.094 -0.155 0.000 1.041 2 V CA 0.324 62.457 62.300 -0.278 0.000 1.016 2 V CB 0.814 32.060 31.823 -0.962 0.000 0.984 2 V HN 0.510 nan 8.190 nan 0.000 0.478 3 K N 5.434 125.809 120.400 -0.041 0.000 2.378 3 K HA 0.778 5.015 4.320 -0.138 0.000 0.252 3 K C -1.387 175.207 176.600 -0.009 0.000 0.931 3 K CA -0.500 55.777 56.287 -0.016 0.000 0.794 3 K CB 2.275 34.761 32.500 -0.024 0.000 1.181 3 K HN 0.497 nan 8.250 nan 0.000 0.425 4 L N 2.681 123.898 121.223 -0.009 0.000 2.439 4 L HA 0.572 4.829 4.340 -0.138 0.000 0.270 4 L C -1.199 175.647 176.870 -0.040 0.000 0.972 4 L CA -1.162 53.652 54.840 -0.044 0.000 0.836 4 L CB 2.028 44.070 42.059 -0.027 0.000 1.255 4 L HN 0.281 nan 8.230 nan 0.000 0.404 5 V N 2.254 122.108 119.914 -0.099 0.000 2.419 5 V HA 0.269 4.306 4.120 -0.138 0.000 0.287 5 V C -0.348 175.711 176.094 -0.059 0.000 1.017 5 V CA -0.661 61.605 62.300 -0.058 0.000 0.844 5 V CB 1.900 33.685 31.823 -0.062 0.000 1.011 5 V HN 0.682 nan 8.190 nan 0.000 0.429 6 E N 2.224 122.436 120.200 0.020 0.000 2.373 6 E HA 0.686 4.953 4.350 -0.138 0.000 0.263 6 E C -0.189 176.460 176.600 0.081 0.000 1.073 6 E CA 0.068 56.526 56.400 0.096 0.000 0.894 6 E CB 1.024 30.839 29.700 0.191 0.000 1.008 6 E HN 0.661 nan 8.360 nan 0.000 0.420 7 S N -0.228 115.537 115.700 0.109 0.000 2.596 7 S HA 0.686 5.073 4.470 -0.138 0.000 0.270 7 S C 0.340 174.976 174.600 0.060 0.000 1.155 7 S CA -0.423 57.821 58.200 0.073 0.000 0.827 7 S CB 1.897 65.146 63.200 0.083 0.000 1.130 7 S HN 0.800 nan 8.310 nan 0.000 0.467 8 G N 0.191 109.001 108.800 0.015 0.000 2.184 8 G HA2 -0.086 3.791 3.960 -0.138 0.000 0.206 8 G HA3 -0.086 3.791 3.960 -0.138 0.000 0.206 8 G C 0.458 175.313 174.900 -0.075 0.000 0.995 8 G CA -0.108 44.979 45.100 -0.021 0.000 0.651 8 G HN 1.176 nan 8.290 nan 0.000 0.511 9 G N -0.189 108.569 108.800 -0.071 0.000 2.664 9 G HA2 0.698 4.575 3.960 -0.138 0.000 0.242 9 G HA3 0.698 4.575 3.960 -0.138 0.000 0.242 9 G C 0.648 175.493 174.900 -0.091 0.000 1.225 9 G CA 1.070 46.112 45.100 -0.096 0.000 0.849 9 G HN 1.736 nan 8.290 nan 0.000 0.581 10 G N -1.001 107.742 108.800 -0.095 0.000 2.327 10 G HA2 0.471 4.348 3.960 -0.138 0.000 0.291 10 G HA3 0.471 4.348 3.960 -0.138 0.000 0.291 10 G C -1.716 173.141 174.900 -0.072 0.000 1.290 10 G CA -0.548 44.499 45.100 -0.088 0.000 0.857 10 G HN 1.177 nan 8.290 nan 0.000 0.520 11 L N 0.449 121.642 121.223 -0.050 0.000 2.312 11 L HA 0.863 5.120 4.340 -0.138 0.000 0.281 11 L C -0.156 176.719 176.870 0.008 0.000 1.070 11 L CA -0.791 54.047 54.840 -0.003 0.000 0.805 11 L CB 1.363 43.450 42.059 0.046 0.000 1.174 11 L HN 1.117 nan 8.230 nan 0.000 0.434 12 V N 5.437 125.366 119.914 0.024 0.000 2.851 12 V HA 0.425 4.462 4.120 -0.138 0.000 0.307 12 V C -0.623 175.494 176.094 0.038 0.000 1.129 12 V CA -0.573 61.734 62.300 0.010 0.000 0.932 12 V CB 2.182 33.985 31.823 -0.033 0.000 1.024 12 V HN 0.916 nan 8.190 nan 0.000 0.426 13 Q N 2.849 122.668 119.800 0.033 0.000 2.394 13 Q HA 0.375 4.632 4.340 -0.138 0.000 0.248 13 Q C 0.255 176.275 176.000 0.032 0.000 0.992 13 Q CA -0.206 55.621 55.803 0.040 0.000 0.888 13 Q CB 0.973 29.728 28.738 0.028 0.000 1.257 13 Q HN 0.880 nan 8.270 nan 0.000 0.462 14 S N 0.445 116.168 115.700 0.039 0.000 2.558 14 S HA 0.232 4.619 4.470 -0.138 0.000 0.288 14 S C 1.183 175.798 174.600 0.025 0.000 1.318 14 S CA 0.123 58.345 58.200 0.037 0.000 1.056 14 S CB 0.548 63.771 63.200 0.038 0.000 0.853 14 S HN 0.986 nan 8.310 nan 0.000 0.505 15 G N 1.790 110.606 108.800 0.025 0.000 2.267 15 G HA2 -0.204 3.673 3.960 -0.138 0.000 0.257 15 G HA3 -0.204 3.673 3.960 -0.138 0.000 0.257 15 G C 0.502 175.405 174.900 0.006 0.000 0.998 15 G CA 0.097 45.207 45.100 0.017 0.000 0.620 15 G HN 1.180 nan 8.290 nan 0.000 0.529 16 G N -0.389 108.411 108.800 -0.000 0.000 2.553 16 G HA2 0.572 4.449 3.960 -0.138 0.000 0.278 16 G HA3 0.572 4.449 3.960 -0.138 0.000 0.278 16 G C 0.108 174.986 174.900 -0.037 0.000 1.349 16 G CA 0.844 45.933 45.100 -0.017 0.000 1.037 16 G HN 0.962 nan 8.290 nan 0.000 0.508 17 S N -1.734 113.930 115.700 -0.061 0.000 2.634 17 S HA 0.744 5.131 4.470 -0.138 0.000 0.296 17 S C -1.325 173.196 174.600 -0.131 0.000 1.104 17 S CA -0.372 57.768 58.200 -0.100 0.000 0.920 17 S CB 1.852 64.998 63.200 -0.091 0.000 1.111 17 S HN 0.689 nan 8.310 nan 0.000 0.493 18 L N 1.601 122.708 121.223 -0.193 0.000 2.643 18 L HA 0.552 4.809 4.340 -0.138 0.000 0.256 18 L C -1.351 175.357 176.870 -0.269 0.000 0.931 18 L CA -0.234 54.479 54.840 -0.211 0.000 0.895 18 L CB 1.864 43.784 42.059 -0.232 0.000 1.430 18 L HN 0.724 nan 8.230 nan 0.000 0.419 19 R N 4.415 124.791 120.500 -0.206 0.000 2.439 19 R HA 0.791 5.048 4.340 -0.138 0.000 0.310 19 R C -1.523 174.694 176.300 -0.138 0.000 0.955 19 R CA -0.599 55.387 56.100 -0.189 0.000 0.853 19 R CB 1.028 31.258 30.300 -0.118 0.000 1.171 19 R HN 0.752 nan 8.270 nan 0.000 0.449 20 L N 2.048 123.144 121.223 -0.213 0.000 2.416 20 L HA 0.555 4.812 4.340 -0.138 0.000 0.262 20 L C -0.023 176.941 176.870 0.156 0.000 1.093 20 L CA -0.777 53.987 54.840 -0.126 0.000 0.801 20 L CB 1.906 43.722 42.059 -0.405 0.000 1.191 20 L HN 0.642 nan 8.230 nan 0.000 0.459 21 S N -0.532 115.326 115.700 0.263 0.000 2.634 21 S HA 0.550 4.937 4.470 -0.138 0.000 0.296 21 S C -1.283 173.456 174.600 0.231 0.000 1.104 21 S CA -0.619 57.749 58.200 0.281 0.000 0.920 21 S CB 2.152 65.565 63.200 0.355 0.000 1.111 21 S HN 0.715 nan 8.310 nan 0.000 0.493 22 c N 2.426 120.986 118.600 -0.066 0.000 2.679 22 c HA 0.774 5.261 4.570 -0.138 0.000 0.354 22 c C -0.015 173.673 174.090 -0.670 0.000 1.067 22 c CA -0.428 55.747 56.329 -0.258 0.000 1.317 22 c CB -1.099 41.215 42.510 -0.328 0.000 1.843 22 c HN 1.007 nan 8.230 nan 0.000 0.459 23 A N 4.823 127.155 122.820 -0.813 0.000 2.331 23 A HA 0.783 5.020 4.320 -0.138 0.000 0.283 23 A C 0.480 177.698 177.584 -0.610 0.000 1.142 23 A CA 0.331 51.650 52.037 -1.197 0.000 0.812 23 A CB 0.490 18.913 19.000 -0.962 0.000 1.074 23 A HN 1.418 nan 8.150 nan 0.000 0.497 24 T N -0.476 113.726 114.554 -0.586 0.000 2.907 24 T HA 0.845 5.112 4.350 -0.138 0.000 0.292 24 T C -0.299 174.209 174.700 -0.321 0.000 1.043 24 T CA 0.042 61.952 62.100 -0.317 0.000 1.003 24 T CB 1.528 70.285 68.868 -0.185 0.000 1.084 24 T HN 1.751 nan 8.240 nan 0.000 0.483 25 S N -0.538 115.047 115.700 -0.192 0.000 2.615 25 S HA 0.735 5.122 4.470 -0.138 0.000 0.269 25 S C 0.608 175.162 174.600 -0.076 0.000 1.161 25 S CA -0.279 57.799 58.200 -0.204 0.000 0.817 25 S CB 0.935 64.054 63.200 -0.135 0.000 1.131 25 S HN 2.466 nan 8.310 nan 0.000 0.467 26 G N 0.089 108.840 108.800 -0.083 0.000 2.141 26 G HA2 0.032 3.909 3.960 -0.138 0.000 0.242 26 G HA3 0.032 3.909 3.960 -0.138 0.000 0.242 26 G C -0.251 174.733 174.900 0.140 0.000 0.982 26 G CA 0.536 45.647 45.100 0.019 0.000 0.662 26 G HN 2.082 nan 8.290 nan 0.000 0.527 27 F N -2.813 117.093 119.950 -0.073 0.000 2.770 27 F HA 0.662 5.114 4.527 -0.125 0.000 0.313 27 F C -0.185 175.666 175.800 0.085 0.000 1.154 27 F CA -0.904 57.080 58.000 -0.028 0.000 0.923 27 F CB 0.390 39.286 39.000 -0.173 0.000 1.301 27 F HN 0.031 nan 8.300 nan 0.000 0.449 28 T N 3.703 118.412 114.554 0.259 0.000 3.182 28 T HA 0.076 4.343 4.350 -0.138 0.000 0.274 28 T C 0.866 175.746 174.700 0.299 0.000 0.997 28 T CA 0.052 62.263 62.100 0.185 0.000 1.082 28 T CB -0.616 68.375 68.868 0.205 0.000 1.005 28 T HN 0.578 nan 8.240 nan 0.000 0.688 29 F N 3.948 123.762 119.950 -0.226 0.000 2.048 29 F HA -0.304 4.146 4.527 -0.129 0.000 0.296 29 F C 2.659 178.612 175.800 0.255 0.000 1.109 29 F CA 2.571 60.517 58.000 -0.088 0.000 1.214 29 F CB -0.965 37.901 39.000 -0.224 0.000 0.963 29 F HN 0.573 nan 8.300 nan 0.000 0.491 30 T N -2.833 111.831 114.554 0.184 0.000 3.025 30 T HA -0.154 4.113 4.350 -0.138 0.000 0.270 30 T C 1.486 176.260 174.700 0.124 0.000 1.126 30 T CA 1.384 63.578 62.100 0.158 0.000 1.105 30 T CB -0.574 68.450 68.868 0.261 0.000 0.884 30 T HN 0.249 nan 8.240 nan 0.000 0.522 31 D N 0.022 120.498 120.400 0.127 0.000 2.317 31 D HA 0.138 4.695 4.640 -0.138 0.000 0.211 31 D C -0.354 175.852 176.300 -0.157 0.000 0.966 31 D CA 0.546 54.525 54.000 -0.035 0.000 0.876 31 D CB 0.024 40.765 40.800 -0.099 0.000 0.927 31 D HN 0.538 nan 8.370 nan 0.000 0.519 32 Y N -0.515 119.819 120.300 0.057 0.000 2.429 32 Y HA 0.270 4.725 4.550 -0.159 0.000 0.342 32 Y C 0.062 176.003 175.900 0.069 0.000 1.004 32 Y CA -1.289 56.844 58.100 0.055 0.000 1.075 32 Y CB 0.836 39.323 38.460 0.045 0.000 1.214 32 Y HN -0.206 nan 8.280 nan 0.000 0.455 33 Y N 2.630 122.920 120.300 -0.017 0.000 2.457 33 Y HA 0.184 4.708 4.550 -0.043 0.000 0.341 33 Y C 0.202 176.076 175.900 -0.045 0.000 1.240 33 Y CA -0.706 57.343 58.100 -0.085 0.000 1.437 33 Y CB 0.340 38.644 38.460 -0.259 0.000 1.328 33 Y HN 0.334 nan 8.280 nan 0.000 0.588 34 M N 1.231 120.907 119.600 0.127 0.000 2.457 34 M HA 0.381 4.778 4.480 -0.138 0.000 0.300 34 M C -0.650 175.718 176.300 0.113 0.000 1.141 34 M CA -0.698 54.633 55.300 0.051 0.000 0.901 34 M CB 2.179 34.786 32.600 0.011 0.000 1.687 34 M HN 0.479 nan 8.290 nan 0.000 0.449 35 S N 0.784 116.487 115.700 0.004 0.000 2.566 35 S HA 0.724 5.111 4.470 -0.138 0.000 0.298 35 S C -1.738 172.759 174.600 -0.170 0.000 1.083 35 S CA -0.577 57.685 58.200 0.102 0.000 0.978 35 S CB 1.583 64.956 63.200 0.288 0.000 1.073 35 S HN 0.607 nan 8.310 nan 0.000 0.491 36 W N 1.295 122.571 121.300 -0.039 0.000 2.587 36 W HA 0.684 5.266 4.660 -0.131 0.000 0.324 36 W C -0.910 175.558 176.519 -0.084 0.000 1.040 36 W CA -0.467 56.865 57.345 -0.021 0.000 1.222 36 W CB 1.380 30.864 29.460 0.041 0.000 1.381 36 W HN 0.305 nan 8.180 nan 0.000 0.483 37 V N 3.933 124.027 119.914 0.300 0.000 2.876 37 V HA 0.647 4.684 4.120 -0.138 0.000 0.312 37 V C -0.255 176.023 176.094 0.307 0.000 1.085 37 V CA -1.265 61.198 62.300 0.272 0.000 0.945 37 V CB 2.066 34.084 31.823 0.325 0.000 1.017 37 V HN 0.608 nan 8.190 nan 0.000 0.428 38 R N 2.538 123.116 120.500 0.130 0.000 2.888 38 R HA 0.837 5.094 4.340 -0.138 0.000 0.264 38 R C -1.265 175.053 176.300 0.029 0.000 1.045 38 R CA -0.931 55.089 56.100 -0.134 0.000 0.962 38 R CB 2.286 32.115 30.300 -0.785 0.000 1.210 38 R HN 0.627 nan 8.270 nan 0.000 0.479 39 Q N 1.565 121.352 119.800 -0.022 0.000 2.526 39 Q HA 0.371 4.628 4.340 -0.138 0.000 0.238 39 Q C -2.663 173.355 176.000 0.031 0.000 0.866 39 Q CA -2.012 53.840 55.803 0.082 0.000 0.801 39 Q CB 2.508 31.389 28.738 0.239 0.000 1.380 39 Q HN 0.468 nan 8.270 nan 0.000 0.446 40 P HA 0.131 nan 4.420 nan 0.000 0.269 40 P C -2.561 174.776 177.300 0.063 0.000 1.215 40 P CA -1.016 62.112 63.100 0.047 0.000 0.780 40 P CB -0.027 31.706 31.700 0.054 0.000 0.898 41 P HA -0.036 nan 4.420 nan 0.000 0.258 41 P C 1.019 178.362 177.300 0.071 0.000 1.172 41 P CA 1.682 64.827 63.100 0.074 0.000 0.762 41 P CB -0.366 31.387 31.700 0.088 0.000 0.764 42 G N 2.136 110.976 108.800 0.067 0.000 2.166 42 G HA2 -0.285 3.592 3.960 -0.138 0.000 0.260 42 G HA3 -0.285 3.592 3.960 -0.138 0.000 0.260 42 G C 0.153 175.085 174.900 0.054 0.000 0.986 42 G CA 0.289 45.424 45.100 0.059 0.000 0.683 42 G HN 0.540 nan 8.290 nan 0.000 0.527 43 K N -0.415 120.020 120.400 0.058 0.000 2.312 43 K HA 0.825 5.062 4.320 -0.138 0.000 0.236 43 K C 0.563 177.199 176.600 0.059 0.000 1.079 43 K CA -0.464 55.856 56.287 0.055 0.000 0.900 43 K CB 1.316 33.849 32.500 0.055 0.000 1.297 43 K HN 0.468 nan 8.250 nan 0.000 0.498 44 A N 0.905 123.760 122.820 0.058 0.000 2.366 44 A HA 0.312 4.549 4.320 -0.138 0.000 0.249 44 A C 0.006 177.644 177.584 0.090 0.000 1.084 44 A CA -0.441 51.635 52.037 0.064 0.000 0.794 44 A CB -0.180 18.857 19.000 0.060 0.000 1.034 44 A HN 0.566 nan 8.150 nan 0.000 0.491 45 L N 0.705 121.992 121.223 0.106 0.000 2.483 45 L HA 0.205 4.462 4.340 -0.138 0.000 0.276 45 L C 0.769 177.741 176.870 0.171 0.000 1.213 45 L CA 0.488 55.427 54.840 0.165 0.000 0.843 45 L CB 0.246 42.416 42.059 0.185 0.000 1.107 45 L HN 0.836 nan 8.230 nan 0.000 0.487 46 E N 2.460 122.775 120.200 0.190 0.000 2.265 46 E HA 0.113 4.380 4.350 -0.138 0.000 0.262 46 E C -1.456 175.293 176.600 0.248 0.000 0.889 46 E CA -0.785 55.730 56.400 0.191 0.000 0.789 46 E CB 1.008 30.775 29.700 0.111 0.000 1.221 46 E HN 0.481 nan 8.360 nan 0.000 0.414 47 W N 6.566 127.947 121.300 0.135 0.000 2.251 47 W HA 0.139 4.721 4.660 -0.129 0.000 0.327 47 W C -0.360 176.240 176.519 0.135 0.000 1.361 47 W CA 0.139 57.571 57.345 0.145 0.000 1.234 47 W CB 0.574 30.112 29.460 0.130 0.000 1.212 47 W HN 0.674 nan 8.180 nan 0.000 0.557 48 L N 4.546 125.339 121.223 -0.717 0.000 2.526 48 L HA 0.527 4.784 4.340 -0.138 0.000 0.210 48 L C 0.763 176.962 176.870 -1.117 0.000 1.048 48 L CA 0.256 54.733 54.840 -0.606 0.000 0.852 48 L CB -0.457 41.525 42.059 -0.129 0.000 1.128 48 L HN 0.523 nan 8.230 nan 0.000 0.482 49 A N 0.127 122.043 122.820 -1.507 0.000 2.597 49 A HA 0.588 4.825 4.320 -0.138 0.000 0.292 49 A C -1.793 175.608 177.584 -0.305 0.000 1.057 49 A CA -0.472 50.971 52.037 -0.989 0.000 0.674 49 A CB 1.172 19.925 19.000 -0.412 0.000 1.278 49 A HN 0.091 nan 8.150 nan 0.000 0.416 50 F N -0.174 119.829 119.950 0.088 0.000 2.650 50 F HA 0.931 5.396 4.527 -0.103 0.000 0.320 50 F C -0.841 174.976 175.800 0.029 0.000 1.091 50 F CA -1.623 56.493 58.000 0.193 0.000 0.962 50 F CB 0.918 40.170 39.000 0.422 0.000 1.363 50 F HN 0.793 nan 8.300 nan 0.000 0.482 51 I N 0.487 121.326 120.570 0.447 0.000 3.322 51 I HA 0.589 4.676 4.170 -0.138 0.000 0.313 51 I C 1.168 177.295 176.117 0.017 0.000 1.129 51 I CA -0.547 60.892 61.300 0.231 0.000 0.963 51 I CB 2.050 40.150 38.000 0.166 0.000 1.273 51 I HN 1.137 nan 8.210 nan 0.000 0.473 52 A N 2.311 124.985 122.820 -0.242 0.000 4.335 52 A HA -0.382 3.855 4.320 -0.138 0.000 0.249 52 A C 1.577 179.069 177.584 -0.154 0.000 0.782 52 A CA 2.815 54.759 52.037 -0.155 0.000 1.060 52 A CB -1.423 17.524 19.000 -0.089 0.000 0.912 52 A HN 0.709 nan 8.150 nan 0.000 0.483 53 K N -1.971 118.311 120.400 -0.196 0.000 2.358 53 K HA 0.386 4.623 4.320 -0.138 0.000 0.197 53 K C 1.166 177.655 176.600 -0.184 0.000 1.025 53 K CA 1.129 57.326 56.287 -0.150 0.000 1.104 53 K CB -0.007 32.407 32.500 -0.142 0.000 0.855 53 K HN 1.437 nan 8.250 nan 0.000 0.531 54 G N 0.226 108.841 108.800 -0.309 0.000 2.136 54 G HA2 -0.297 3.580 3.960 -0.138 0.000 0.242 54 G HA3 -0.297 3.580 3.960 -0.138 0.000 0.242 54 G C -0.325 174.498 174.900 -0.129 0.000 0.989 54 G CA -0.023 44.932 45.100 -0.242 0.000 0.682 54 G HN 0.243 nan 8.290 nan 0.000 0.522 55 Y N -0.942 119.330 120.300 -0.047 0.000 3.491 55 Y HA -0.274 4.192 4.550 -0.141 0.000 0.215 55 Y C 1.708 177.599 175.900 -0.015 0.000 1.219 55 Y CA 1.463 59.538 58.100 -0.042 0.000 1.485 55 Y CB -2.853 35.611 38.460 0.007 0.000 1.450 55 Y HN 1.106 nan 8.280 nan 0.000 0.603 56 T N -1.990 112.607 114.554 0.071 0.000 2.813 56 T HA 0.572 4.839 4.350 -0.138 0.000 0.297 56 T C 0.643 175.396 174.700 0.089 0.000 1.036 56 T CA -0.115 62.032 62.100 0.079 0.000 1.044 56 T CB 2.172 71.073 68.868 0.055 0.000 0.993 56 T HN 0.491 nan 8.240 nan 0.000 0.535 57 T N -0.759 113.837 114.554 0.070 0.000 2.908 57 T HA 0.724 4.991 4.350 -0.138 0.000 0.290 57 T C -1.101 173.499 174.700 -0.166 0.000 1.034 57 T CA -1.023 61.054 62.100 -0.038 0.000 1.010 57 T CB 1.962 70.799 68.868 -0.052 0.000 1.068 57 T HN 0.709 nan 8.240 nan 0.000 0.481 58 E N 0.596 120.505 120.200 -0.484 0.000 2.393 58 E HA 0.481 4.748 4.350 -0.138 0.000 0.273 58 E C -1.621 174.600 176.600 -0.631 0.000 0.918 58 E CA -0.611 55.524 56.400 -0.442 0.000 0.773 58 E CB 2.443 31.828 29.700 -0.524 0.000 1.275 58 E HN 0.769 nan 8.360 nan 0.000 0.451 59 Y N -0.400 119.882 120.300 -0.030 0.000 2.553 59 Y HA 0.267 4.738 4.550 -0.132 0.000 0.347 59 Y C 0.548 176.474 175.900 0.043 0.000 1.019 59 Y CA -0.907 57.137 58.100 -0.095 0.000 1.032 59 Y CB 1.940 40.355 38.460 -0.075 0.000 1.284 59 Y HN 0.462 nan 8.280 nan 0.000 0.466 60 S N -0.364 115.410 115.700 0.124 0.000 2.603 60 S HA 0.153 4.540 4.470 -0.138 0.000 0.268 60 S C 0.802 175.464 174.600 0.104 0.000 1.317 60 S CA -0.211 58.122 58.200 0.221 0.000 1.012 60 S CB 1.358 64.666 63.200 0.181 0.000 0.926 60 S HN 0.697 nan 8.310 nan 0.000 0.539 61 S N 1.809 117.565 115.700 0.092 0.000 2.387 61 S HA -0.158 4.229 4.470 -0.138 0.000 0.230 61 S C 2.186 176.770 174.600 -0.026 0.000 1.035 61 S CA 1.604 59.824 58.200 0.033 0.000 1.014 61 S CB -0.836 62.385 63.200 0.036 0.000 0.836 61 S HN 0.992 nan 8.310 nan 0.000 0.466 62 S N 1.056 116.735 115.700 -0.036 0.000 2.474 62 S HA -0.031 4.356 4.470 -0.138 0.000 0.235 62 S C 1.574 176.037 174.600 -0.229 0.000 0.997 62 S CA 0.934 59.076 58.200 -0.096 0.000 0.949 62 S CB -0.362 62.799 63.200 -0.065 0.000 0.766 62 S HN 0.589 nan 8.310 nan 0.000 0.517 63 V N -3.024 116.723 119.914 -0.279 0.000 3.451 63 V HA 0.450 4.487 4.120 -0.138 0.000 0.288 63 V C 0.351 176.228 176.094 -0.363 0.000 1.502 63 V CA -0.545 61.434 62.300 -0.536 0.000 1.026 63 V CB -0.661 30.607 31.823 -0.925 0.000 0.840 63 V HN 0.251 nan 8.190 nan 0.000 0.437 64 K N 1.539 121.810 120.400 -0.214 0.000 2.489 64 K HA 0.389 4.626 4.320 -0.138 0.000 0.278 64 K C 1.361 177.817 176.600 -0.240 0.000 1.000 64 K CA 1.475 57.606 56.287 -0.259 0.000 1.012 64 K CB 0.220 32.669 32.500 -0.085 0.000 0.903 64 K HN 0.905 nan 8.250 nan 0.000 0.485 65 G N 3.112 111.737 108.800 -0.291 0.000 2.205 65 G HA2 -0.318 3.559 3.960 -0.138 0.000 0.261 65 G HA3 -0.318 3.559 3.960 -0.138 0.000 0.261 65 G C 0.933 175.757 174.900 -0.128 0.000 0.980 65 G CA 0.650 45.645 45.100 -0.175 0.000 0.632 65 G HN 0.706 nan 8.290 nan 0.000 0.533 66 R N -1.706 118.715 120.500 -0.132 0.000 2.350 66 R HA 0.458 4.715 4.340 -0.138 0.000 0.199 66 R C 0.021 176.500 176.300 0.298 0.000 0.876 66 R CA 0.031 56.148 56.100 0.028 0.000 1.062 66 R CB 0.376 30.660 30.300 -0.027 0.000 1.263 66 R HN 0.168 nan 8.270 nan 0.000 0.641 67 F N 0.348 120.192 119.950 -0.177 0.000 2.458 67 F HA 0.464 4.907 4.527 -0.140 0.000 0.330 67 F C -0.097 175.614 175.800 -0.148 0.000 1.082 67 F CA -0.995 56.928 58.000 -0.127 0.000 0.995 67 F CB 2.066 41.033 39.000 -0.055 0.000 1.170 67 F HN -0.271 nan 8.300 nan 0.000 0.478 68 T N 4.013 118.655 114.554 0.147 0.000 2.840 68 T HA 0.478 4.745 4.350 -0.138 0.000 0.287 68 T C -0.483 174.387 174.700 0.283 0.000 0.991 68 T CA -0.400 61.829 62.100 0.216 0.000 0.964 68 T CB 1.406 70.331 68.868 0.096 0.000 0.954 68 T HN 0.463 nan 8.240 nan 0.000 0.438 69 I N 3.803 124.633 120.570 0.433 0.000 2.385 69 I HA 0.623 4.710 4.170 -0.138 0.000 0.294 69 I C 0.042 176.328 176.117 0.281 0.000 0.988 69 I CA 0.017 61.505 61.300 0.312 0.000 1.265 69 I CB 0.768 38.919 38.000 0.251 0.000 1.388 69 I HN 0.822 nan 8.210 nan 0.000 0.480 70 S N 7.299 123.192 115.700 0.321 0.000 2.671 70 S HA 0.752 5.139 4.470 -0.138 0.000 0.277 70 S C -0.979 173.840 174.600 0.366 0.000 1.165 70 S CA -1.018 57.353 58.200 0.285 0.000 0.822 70 S CB 2.252 65.586 63.200 0.224 0.000 1.150 70 S HN 0.837 nan 8.310 nan 0.000 0.479 71 R N 0.129 120.807 120.500 0.297 0.000 2.668 71 R HA 0.559 4.816 4.340 -0.138 0.000 0.272 71 R C -2.164 174.304 176.300 0.279 0.000 1.019 71 R CA -0.654 55.651 56.100 0.342 0.000 0.894 71 R CB 1.679 32.164 30.300 0.308 0.000 1.228 71 R HN 0.680 nan 8.270 nan 0.000 0.460 72 D N 1.880 122.474 120.400 0.324 0.000 2.441 72 D HA 0.182 4.739 4.640 -0.138 0.000 0.231 72 D C -0.433 175.949 176.300 0.137 0.000 1.073 72 D CA -0.408 53.714 54.000 0.203 0.000 0.850 72 D CB 1.154 42.098 40.800 0.239 0.000 1.062 72 D HN 0.689 nan 8.370 nan 0.000 0.524 73 N N 0.877 119.643 118.700 0.110 0.000 2.494 73 N HA -0.121 4.536 4.740 -0.138 0.000 0.182 73 N C 1.762 177.326 175.510 0.089 0.000 1.076 73 N CA 0.540 53.687 53.050 0.161 0.000 0.908 73 N CB 0.397 38.928 38.487 0.074 0.000 0.967 73 N HN 0.328 nan 8.380 nan 0.000 0.449 74 S N 0.682 116.407 115.700 0.042 0.000 2.404 74 S HA -0.128 4.259 4.470 -0.138 0.000 0.223 74 S C 1.714 176.309 174.600 -0.008 0.000 1.040 74 S CA 0.291 58.502 58.200 0.018 0.000 0.957 74 S CB -0.266 62.941 63.200 0.011 0.000 0.826 74 S HN 0.427 nan 8.310 nan 0.000 0.491 75 Q N 0.723 120.517 119.800 -0.010 0.000 2.319 75 Q HA 0.420 4.677 4.340 -0.138 0.000 0.202 75 Q C -0.227 175.785 176.000 0.020 0.000 0.896 75 Q CA 0.306 56.115 55.803 0.010 0.000 0.942 75 Q CB -0.033 28.682 28.738 -0.039 0.000 1.083 75 Q HN 0.268 nan 8.270 nan 0.000 0.510 76 S N 0.068 115.652 115.700 -0.193 0.000 3.783 76 S HA -0.140 4.247 4.470 -0.138 0.000 0.360 76 S C -0.724 173.333 174.600 -0.905 0.000 1.006 76 S CA 0.302 58.037 58.200 -0.776 0.000 1.115 76 S CB -1.569 61.249 63.200 -0.637 0.000 0.893 76 S HN 0.480 nan 8.310 nan 0.000 0.475 77 F N 0.313 119.829 119.950 -0.723 0.000 2.458 77 F HA 0.754 5.199 4.527 -0.136 0.000 0.330 77 F C 0.108 175.648 175.800 -0.433 0.000 1.082 77 F CA -1.072 56.578 58.000 -0.584 0.000 0.995 77 F CB 1.339 40.025 39.000 -0.524 0.000 1.170 77 F HN 0.228 nan 8.300 nan 0.000 0.478 78 L N 3.709 124.764 121.223 -0.280 0.000 2.329 78 L HA 0.587 4.844 4.340 -0.138 0.000 0.279 78 L C -1.771 175.088 176.870 -0.018 0.000 1.014 78 L CA -0.494 54.355 54.840 0.014 0.000 0.814 78 L CB 0.926 43.009 42.059 0.040 0.000 1.257 78 L HN 0.476 nan 8.230 nan 0.000 0.424 79 Y N 4.363 124.951 120.300 0.479 0.000 2.598 79 Y HA 0.741 5.209 4.550 -0.137 0.000 0.340 79 Y C -0.937 175.157 175.900 0.322 0.000 1.038 79 Y CA -0.870 57.469 58.100 0.397 0.000 1.100 79 Y CB 2.031 40.611 38.460 0.200 0.000 1.281 79 Y HN 0.518 nan 8.280 nan 0.000 0.488 80 L N 2.436 123.696 121.223 0.061 0.000 2.504 80 L HA 0.453 4.710 4.340 -0.138 0.000 0.265 80 L C -1.075 175.592 176.870 -0.338 0.000 0.975 80 L CA -0.457 54.173 54.840 -0.351 0.000 0.864 80 L CB 1.384 42.697 42.059 -1.244 0.000 1.212 80 L HN 0.679 nan 8.230 nan 0.000 0.416 81 Q N 4.060 123.742 119.800 -0.197 0.000 2.260 81 Q HA 0.855 5.112 4.340 -0.138 0.000 0.242 81 Q C -1.733 174.038 176.000 -0.382 0.000 0.932 81 Q CA 0.041 55.702 55.803 -0.236 0.000 0.891 81 Q CB 1.341 30.006 28.738 -0.122 0.000 1.222 81 Q HN 0.733 nan 8.270 nan 0.000 0.453 82 L N 2.431 123.691 121.223 0.062 0.000 2.700 82 L HA 0.505 4.762 4.340 -0.138 0.000 0.255 82 L C -0.992 175.926 176.870 0.081 0.000 0.933 82 L CA -0.628 54.266 54.840 0.090 0.000 0.920 82 L CB 2.160 44.242 42.059 0.037 0.000 1.472 82 L HN 0.699 nan 8.230 nan 0.000 0.426 83 R N 0.741 121.303 120.500 0.103 0.000 2.832 83 R HA 0.659 4.916 4.340 -0.138 0.000 0.271 83 R C 0.715 177.072 176.300 0.095 0.000 0.996 83 R CA -0.292 55.857 56.100 0.083 0.000 0.977 83 R CB 1.743 32.085 30.300 0.069 0.000 1.168 83 R HN 0.765 nan 8.270 nan 0.000 0.482 84 A N 1.287 124.157 122.820 0.083 0.000 1.958 84 A HA -0.241 3.996 4.320 -0.138 0.000 0.221 84 A C 1.476 179.120 177.584 0.101 0.000 1.178 84 A CA 1.860 53.953 52.037 0.093 0.000 0.642 84 A CB -0.379 18.668 19.000 0.079 0.000 0.816 84 A HN 0.771 nan 8.150 nan 0.000 0.453 85 E N 0.385 120.639 120.200 0.090 0.000 2.418 85 E HA -0.067 4.200 4.350 -0.138 0.000 0.197 85 E C 0.866 177.536 176.600 0.117 0.000 1.026 85 E CA 0.883 57.335 56.400 0.087 0.000 0.862 85 E CB -0.092 29.645 29.700 0.062 0.000 0.799 85 E HN 0.594 nan 8.360 nan 0.000 0.518 86 D N -0.089 120.408 120.400 0.161 0.000 2.355 86 D HA 0.018 4.575 4.640 -0.138 0.000 0.218 86 D C -0.128 176.344 176.300 0.286 0.000 1.004 86 D CA 0.263 54.422 54.000 0.265 0.000 0.880 86 D CB 0.122 41.123 40.800 0.335 0.000 0.911 86 D HN -0.055 nan 8.370 nan 0.000 0.528 87 S N 0.756 116.571 115.700 0.192 0.000 2.509 87 S HA 0.427 4.814 4.470 -0.138 0.000 0.287 87 S C 0.325 175.025 174.600 0.167 0.000 1.248 87 S CA -0.252 58.055 58.200 0.177 0.000 1.089 87 S CB 0.870 64.152 63.200 0.137 0.000 0.900 87 S HN 0.361 nan 8.310 nan 0.000 0.496 88 A N 3.371 126.317 122.820 0.210 0.000 2.490 88 A HA 0.637 4.874 4.320 -0.138 0.000 0.292 88 A C -0.562 177.099 177.584 0.128 0.000 1.047 88 A CA -0.944 51.150 52.037 0.095 0.000 0.632 88 A CB 0.511 19.460 19.000 -0.085 0.000 1.323 88 A HN 0.477 nan 8.150 nan 0.000 0.448 89 T N 1.345 115.894 114.554 -0.008 0.000 2.817 89 T HA 0.555 4.822 4.350 -0.138 0.000 0.293 89 T C -1.266 173.318 174.700 -0.194 0.000 0.964 89 T CA 0.699 62.752 62.100 -0.079 0.000 1.085 89 T CB -0.148 68.587 68.868 -0.222 0.000 0.921 89 T HN 0.318 nan 8.240 nan 0.000 0.502 90 Y N 2.319 122.518 120.300 -0.168 0.000 2.331 90 Y HA 0.458 4.925 4.550 -0.139 0.000 0.338 90 Y C -0.431 175.507 175.900 0.064 0.000 0.992 90 Y CA -1.142 56.972 58.100 0.024 0.000 1.121 90 Y CB 0.840 39.342 38.460 0.069 0.000 1.184 90 Y HN 0.565 nan 8.280 nan 0.000 0.469 91 Y N 2.048 122.624 120.300 0.461 0.000 2.352 91 Y HA 0.480 4.949 4.550 -0.136 0.000 0.339 91 Y C 0.302 176.264 175.900 0.102 0.000 0.992 91 Y CA -1.416 56.876 58.100 0.321 0.000 1.100 91 Y CB 1.165 39.859 38.460 0.391 0.000 1.192 91 Y HN 0.727 nan 8.280 nan 0.000 0.458 92 c N 1.271 119.800 118.600 -0.118 0.000 2.370 92 c HA 0.994 5.481 4.570 -0.138 0.000 0.354 92 c C 0.017 173.857 174.090 -0.415 0.000 1.218 92 c CA -0.611 55.310 56.329 -0.680 0.000 2.154 92 c CB -0.025 41.819 42.510 -1.112 0.000 2.391 92 c HN 1.018 nan 8.230 nan 0.000 0.540 93 A N 3.250 125.758 122.820 -0.520 0.000 2.488 93 A HA 0.732 4.969 4.320 -0.138 0.000 0.298 93 A C -0.514 176.838 177.584 -0.387 0.000 1.044 93 A CA -0.623 51.052 52.037 -0.604 0.000 0.693 93 A CB 0.919 19.183 19.000 -1.225 0.000 1.272 93 A HN 1.040 nan 8.150 nan 0.000 0.402 94 R N 1.785 122.101 120.500 -0.307 0.000 2.401 94 R HA 0.214 4.471 4.340 -0.138 0.000 0.299 94 R C -0.621 175.571 176.300 -0.181 0.000 1.064 94 R CA -0.066 55.875 56.100 -0.265 0.000 1.000 94 R CB 0.396 30.416 30.300 -0.466 0.000 0.973 94 R HN 0.866 nan 8.270 nan 0.000 0.438 95 D N 3.061 123.415 120.400 -0.077 0.000 2.511 95 D HA 0.193 4.750 4.640 -0.138 0.000 0.283 95 D C 0.340 176.628 176.300 -0.019 0.000 1.198 95 D CA -0.524 53.446 54.000 -0.049 0.000 1.097 95 D CB 0.597 41.400 40.800 0.004 0.000 1.160 95 D HN 0.537 nan 8.370 nan 0.000 0.589 96 I N -0.700 119.736 120.570 -0.225 0.000 2.662 96 I HA 0.339 4.426 4.170 -0.138 0.000 0.291 96 I C -0.112 175.785 176.117 -0.367 0.000 1.046 96 I CA -0.566 60.541 61.300 -0.321 0.000 1.361 96 I CB 0.686 38.356 38.000 -0.550 0.000 1.429 96 I HN 0.040 nan 8.210 nan 0.000 0.558 97 N N 6.032 124.532 118.700 -0.334 0.000 2.706 97 N HA 0.394 5.051 4.740 -0.138 0.000 0.240 97 N C -1.941 173.378 175.510 -0.318 0.000 1.039 97 N CA -2.655 50.133 53.050 -0.437 0.000 0.888 97 N CB 1.060 39.078 38.487 -0.782 0.000 1.128 97 N HN 0.408 nan 8.380 nan 0.000 0.512 98 P HA 0.054 nan 4.420 nan 0.000 0.226 98 P C 0.996 178.209 177.300 -0.144 0.000 1.153 98 P CA 0.621 63.588 63.100 -0.222 0.000 0.777 98 P CB 0.197 31.766 31.700 -0.218 0.000 0.794 99 G N -0.357 108.361 108.800 -0.137 0.000 2.985 99 G HA2 0.103 3.980 3.960 -0.138 0.000 0.209 99 G HA3 0.103 3.980 3.960 -0.138 0.000 0.209 99 G C 0.521 175.358 174.900 -0.105 0.000 1.165 99 G CA -0.138 44.901 45.100 -0.102 0.000 0.776 99 G HN 0.213 nan 8.290 nan 0.000 0.541 100 L N 2.177 123.428 121.223 0.046 0.000 2.288 100 L HA 0.261 4.518 4.340 -0.138 0.000 0.283 100 L C 0.523 177.471 176.870 0.130 0.000 1.072 100 L CA -0.649 54.196 54.840 0.008 0.000 0.862 100 L CB 1.318 43.344 42.059 -0.055 0.000 1.245 100 L HN 0.134 nan 8.230 nan 0.000 0.432 101 D N 1.105 121.519 120.400 0.024 0.000 2.346 101 D HA -0.067 4.490 4.640 -0.138 0.000 0.206 101 D C -0.057 176.125 176.300 -0.197 0.000 1.001 101 D CA 0.600 54.574 54.000 -0.042 0.000 0.871 101 D CB 0.194 40.947 40.800 -0.077 0.000 0.943 101 D HN 0.245 nan 8.370 nan 0.000 0.518 102 Y N -1.163 119.146 120.300 0.016 0.000 2.442 102 Y HA 0.457 4.916 4.550 -0.151 0.000 0.344 102 Y C -1.085 174.853 175.900 0.064 0.000 0.976 102 Y CA -1.169 56.962 58.100 0.051 0.000 1.040 102 Y CB 1.631 40.011 38.460 -0.132 0.000 1.228 102 Y HN -0.241 nan 8.280 nan 0.000 0.451 103 W N 1.261 122.576 121.300 0.024 0.000 2.819 103 W HA 0.680 5.254 4.660 -0.145 0.000 0.337 103 W C 0.312 176.860 176.519 0.048 0.000 1.077 103 W CA -1.281 56.063 57.345 -0.002 0.000 1.226 103 W CB 1.559 30.960 29.460 -0.098 0.000 1.419 103 W HN 0.687 nan 8.180 nan 0.000 0.502 104 G N 0.962 109.929 108.800 0.278 0.000 2.611 104 G HA2 0.108 3.985 3.960 -0.138 0.000 0.273 104 G HA3 0.108 3.985 3.960 -0.138 0.000 0.273 104 G C 0.414 175.513 174.900 0.332 0.000 1.305 104 G CA -0.254 44.981 45.100 0.226 0.000 1.010 104 G HN 0.456 nan 8.290 nan 0.000 0.509 105 Q N -0.385 119.557 119.800 0.238 0.000 2.432 105 Q HA 0.184 4.441 4.340 -0.138 0.000 0.205 105 Q C 1.243 177.400 176.000 0.262 0.000 0.945 105 Q CA 0.859 56.807 55.803 0.241 0.000 0.924 105 Q CB 0.228 29.044 28.738 0.130 0.000 1.016 105 Q HN 1.119 nan 8.270 nan 0.000 0.503 106 G N 0.764 109.687 108.800 0.205 0.000 2.719 106 G HA2 -0.185 3.692 3.960 -0.138 0.000 0.686 106 G HA3 -0.185 3.692 3.960 -0.138 0.000 0.686 106 G C -0.730 174.157 174.900 -0.021 0.000 1.201 106 G CA -0.080 44.983 45.100 -0.062 0.000 0.768 106 G HN 0.095 nan 8.290 nan 0.000 0.629 107 T N -0.087 114.468 114.554 0.002 0.000 2.841 107 T HA 0.700 4.967 4.350 -0.138 0.000 0.283 107 T C 0.398 175.110 174.700 0.021 0.000 1.000 107 T CA 0.594 62.707 62.100 0.021 0.000 0.977 107 T CB 1.449 70.347 68.868 0.050 0.000 0.979 107 T HN 1.682 nan 8.240 nan 0.000 0.446 108 S N 3.199 118.895 115.700 -0.006 0.000 2.554 108 S HA 0.686 5.073 4.470 -0.138 0.000 0.278 108 S C -0.684 173.916 174.600 0.000 0.000 1.242 108 S CA -0.497 57.709 58.200 0.010 0.000 1.051 108 S CB 0.478 63.662 63.200 -0.027 0.000 0.986 108 S HN 0.598 nan 8.310 nan 0.000 0.502 109 V N 4.305 124.252 119.914 0.055 0.000 2.588 109 V HA 0.524 4.561 4.120 -0.138 0.000 0.304 109 V C -0.283 175.836 176.094 0.042 0.000 1.042 109 V CA -0.626 61.676 62.300 0.002 0.000 0.877 109 V CB 2.214 33.991 31.823 -0.076 0.000 0.996 109 V HN 0.966 nan 8.190 nan 0.000 0.425 110 T N 3.915 118.471 114.554 0.004 0.000 2.812 110 T HA 0.503 4.770 4.350 -0.138 0.000 0.282 110 T C -0.531 174.211 174.700 0.069 0.000 0.990 110 T CA -0.361 61.762 62.100 0.038 0.000 0.960 110 T CB 1.573 70.421 68.868 -0.035 0.000 0.948 110 T HN 0.333 nan 8.240 nan 0.000 0.438 111 V N 3.481 123.459 119.914 0.106 0.000 2.311 111 V HA 0.744 4.781 4.120 -0.138 0.000 0.275 111 V C 0.095 176.272 176.094 0.139 0.000 1.022 111 V CA -0.348 62.013 62.300 0.102 0.000 0.830 111 V CB 0.760 32.638 31.823 0.092 0.000 1.012 111 V HN 0.918 nan 8.190 nan 0.000 0.452 112 S N 4.218 120.012 115.700 0.158 0.000 2.552 112 S HA 0.479 4.866 4.470 -0.138 0.000 0.272 112 S C 0.348 175.027 174.600 0.133 0.000 1.150 112 S CA -0.740 57.566 58.200 0.177 0.000 0.849 112 S CB 1.945 65.349 63.200 0.340 0.000 1.113 112 S HN 0.539 nan 8.310 nan 0.000 0.458 113 R N 1.155 121.694 120.500 0.066 0.000 2.240 113 R HA 0.276 4.533 4.340 -0.138 0.000 0.203 113 R C 1.111 177.413 176.300 0.003 0.000 1.011 113 R CA 0.779 56.898 56.100 0.032 0.000 1.007 113 R CB -0.898 29.405 30.300 0.005 0.000 0.911 113 R HN 0.704 nan 8.270 nan 0.000 0.468 114 A N 2.102 124.885 122.820 -0.062 0.000 2.448 114 A HA 0.043 4.280 4.320 -0.138 0.000 0.239 114 A C 0.484 178.042 177.584 -0.043 0.000 1.080 114 A CA -0.137 51.766 52.037 -0.223 0.000 0.779 114 A CB 0.275 18.824 19.000 -0.751 0.000 1.026 114 A HN 0.074 nan 8.150 nan 0.000 0.499 115 K N 1.133 121.506 120.400 -0.045 0.000 2.144 115 K HA 0.241 4.478 4.320 -0.138 0.000 0.270 115 K C -0.506 176.234 176.600 0.234 0.000 1.005 115 K CA -0.163 56.175 56.287 0.084 0.000 0.932 115 K CB 0.498 33.022 32.500 0.039 0.000 1.021 115 K HN 0.640 nan 8.250 nan 0.000 0.462 116 T N 2.864 117.568 114.554 0.250 0.000 2.902 116 T HA 0.102 4.369 4.350 -0.138 0.000 0.301 116 T C -0.542 174.309 174.700 0.251 0.000 1.012 116 T CA 0.305 62.583 62.100 0.295 0.000 1.151 116 T CB 0.446 69.427 68.868 0.189 0.000 0.946 116 T HN 0.559 nan 8.240 nan 0.000 0.542 117 T N 6.013 120.756 114.554 0.315 0.000 3.011 117 T HA 0.406 4.673 4.350 -0.138 0.000 0.303 117 T C -2.661 172.163 174.700 0.207 0.000 0.997 117 T CA -1.135 61.097 62.100 0.220 0.000 1.007 117 T CB 1.969 70.945 68.868 0.181 0.000 1.017 117 T HN 0.318 nan 8.240 nan 0.000 0.443 118 P HA 0.310 nan 4.420 nan 0.000 0.272 118 P C -2.734 174.562 177.300 -0.008 0.000 1.230 118 P CA -1.516 61.642 63.100 0.096 0.000 0.788 118 P CB -0.188 31.568 31.700 0.092 0.000 0.949 119 P HA 0.164 nan 4.420 nan 0.000 0.279 119 P C -0.563 176.679 177.300 -0.097 0.000 1.252 119 P CA -0.228 62.836 63.100 -0.060 0.000 0.811 119 P CB 0.586 32.172 31.700 -0.188 0.000 1.035 120 S N 0.201 115.817 115.700 -0.139 0.000 2.508 120 S HA 0.408 4.795 4.470 -0.138 0.000 0.284 120 S C -0.128 174.145 174.600 -0.544 0.000 1.192 120 S CA -0.612 57.377 58.200 -0.352 0.000 1.070 120 S CB 0.767 63.723 63.200 -0.407 0.000 1.004 120 S HN 0.197 nan 8.310 nan 0.000 0.493 121 V N 4.399 123.990 119.914 -0.539 0.000 2.378 121 V HA 0.419 4.456 4.120 -0.138 0.000 0.288 121 V C -1.393 174.483 176.094 -0.363 0.000 1.016 121 V CA -0.629 61.441 62.300 -0.383 0.000 0.840 121 V CB 0.238 31.938 31.823 -0.204 0.000 0.994 121 V HN 0.780 nan 8.190 nan 0.000 0.431 122 Y N 6.079 126.397 120.300 0.031 0.000 2.429 122 Y HA 0.616 5.083 4.550 -0.138 0.000 0.342 122 Y C -2.196 173.737 175.900 0.056 0.000 1.004 122 Y CA -3.299 54.826 58.100 0.041 0.000 1.075 122 Y CB 1.775 40.261 38.460 0.044 0.000 1.214 122 Y HN 0.404 nan 8.280 nan 0.000 0.455 123 P HA 0.272 nan 4.420 nan 0.000 0.278 123 P C -0.984 176.415 177.300 0.165 0.000 1.238 123 P CA -0.243 62.966 63.100 0.181 0.000 0.794 123 P CB 1.387 33.187 31.700 0.167 0.000 0.955 124 L N 1.839 123.151 121.223 0.149 0.000 2.337 124 L HA 0.621 4.878 4.340 -0.138 0.000 0.269 124 L C 0.236 177.132 176.870 0.044 0.000 1.018 124 L CA -0.602 54.297 54.840 0.098 0.000 0.876 124 L CB 1.181 43.301 42.059 0.100 0.000 1.236 124 L HN 0.377 nan 8.230 nan 0.000 0.436 125 A N 4.000 126.856 122.820 0.059 0.000 2.355 125 A HA 0.937 5.174 4.320 -0.138 0.000 0.324 125 A C -2.489 175.133 177.584 0.063 0.000 1.117 125 A CA -1.451 50.617 52.037 0.052 0.000 0.785 125 A CB 0.778 19.887 19.000 0.182 0.000 1.254 125 A HN 0.419 nan 8.150 nan 0.000 0.453 126 P HA 0.236 nan 4.420 nan 0.000 0.268 126 P C 1.102 178.454 177.300 0.087 0.000 1.205 126 P CA 0.313 63.452 63.100 0.065 0.000 0.771 126 P CB 0.811 32.559 31.700 0.080 0.000 0.858 127 G N 0.354 109.189 108.800 0.059 0.000 2.403 127 G HA2 0.107 3.984 3.960 -0.138 0.000 0.216 127 G HA3 0.107 3.984 3.960 -0.138 0.000 0.216 127 G C 0.451 175.385 174.900 0.057 0.000 1.154 127 G CA 1.057 46.190 45.100 0.054 0.000 0.784 127 G HN 0.776 nan 8.290 nan 0.000 0.538 133 S N 0.875 116.591 115.700 0.025 0.000 4.157 133 S HA -0.273 4.114 4.470 -0.138 0.000 0.521 133 S C -0.017 174.596 174.600 0.021 0.000 1.858 133 S CA 1.492 59.705 58.200 0.020 0.000 4.242 133 S CB -0.697 62.511 63.200 0.013 0.000 0.300 133 S HN 0.718 nan 8.310 nan 0.000 0.454 134 M N 1.429 121.037 119.600 0.014 0.000 2.478 134 M HA 0.749 5.146 4.480 -0.138 0.000 0.327 134 M C -0.086 176.216 176.300 0.004 0.000 1.187 134 M CA -0.363 54.939 55.300 0.003 0.000 1.022 134 M CB 1.168 33.761 32.600 -0.012 0.000 1.629 134 M HN 0.504 nan 8.290 nan 0.000 0.461 135 V N 1.139 121.044 119.914 -0.015 0.000 2.789 135 V HA 0.662 4.699 4.120 -0.138 0.000 0.311 135 V C -0.890 175.124 176.094 -0.134 0.000 1.073 135 V CA -0.201 62.074 62.300 -0.041 0.000 0.921 135 V CB 2.441 34.275 31.823 0.018 0.000 1.009 135 V HN 0.951 nan 8.190 nan 0.000 0.426 136 T N 7.792 122.259 114.554 -0.145 0.000 2.771 136 T HA 0.672 4.939 4.350 -0.138 0.000 0.281 136 T C -0.394 174.150 174.700 -0.260 0.000 0.982 136 T CA -0.158 61.830 62.100 -0.186 0.000 0.978 136 T CB 0.957 69.771 68.868 -0.091 0.000 0.930 136 T HN 0.552 nan 8.240 nan 0.000 0.447 137 L N 1.603 122.605 121.223 -0.368 0.000 2.260 137 L HA 0.999 5.256 4.340 -0.138 0.000 0.265 137 L C 0.634 177.367 176.870 -0.227 0.000 1.015 137 L CA -1.040 53.576 54.840 -0.374 0.000 0.826 137 L CB 1.996 43.697 42.059 -0.596 0.000 1.373 137 L HN 0.808 nan 8.230 nan 0.000 0.450 138 G N -1.058 107.741 108.800 -0.001 0.000 2.559 138 G HA2 0.528 4.405 3.960 -0.138 0.000 0.291 138 G HA3 0.528 4.405 3.960 -0.138 0.000 0.291 138 G C -2.290 172.871 174.900 0.435 0.000 1.424 138 G CA -0.348 44.911 45.100 0.264 0.000 0.786 138 G HN 0.585 nan 8.290 nan 0.000 0.485 139 c N -0.436 118.425 118.600 0.435 0.000 2.563 139 c HA 0.763 5.250 4.570 -0.138 0.000 0.314 139 c C -0.582 173.619 174.090 0.184 0.000 1.199 139 c CA -0.581 55.883 56.329 0.225 0.000 1.564 139 c CB 1.066 43.593 42.510 0.028 0.000 2.173 139 c HN 0.799 nan 8.230 nan 0.000 0.485 140 L N 4.165 125.484 121.223 0.160 0.000 2.305 140 L HA 0.736 4.993 4.340 -0.138 0.000 0.284 140 L C -0.732 176.197 176.870 0.098 0.000 1.013 140 L CA 0.103 55.041 54.840 0.164 0.000 0.819 140 L CB 1.319 43.514 42.059 0.226 0.000 1.227 140 L HN 0.497 nan 8.230 nan 0.000 0.417 141 V N 5.530 125.505 119.914 0.101 0.000 2.293 141 V HA 0.472 4.509 4.120 -0.138 0.000 0.275 141 V C -0.058 176.141 176.094 0.177 0.000 1.021 141 V CA -0.653 61.685 62.300 0.064 0.000 0.815 141 V CB 0.832 32.677 31.823 0.037 0.000 1.025 141 V HN 0.753 nan 8.190 nan 0.000 0.448 142 K N 3.111 123.574 120.400 0.106 0.000 2.270 142 K HA 0.647 4.884 4.320 -0.138 0.000 0.255 142 K C 0.618 177.293 176.600 0.125 0.000 0.936 142 K CA 0.119 56.490 56.287 0.140 0.000 0.809 142 K CB 1.671 34.278 32.500 0.178 0.000 1.131 142 K HN 0.931 nan 8.250 nan 0.000 0.427 143 G N 3.453 112.300 108.800 0.079 0.000 2.291 143 G HA2 -0.257 3.620 3.960 -0.138 0.000 0.271 143 G HA3 -0.257 3.620 3.960 -0.138 0.000 0.271 143 G C -0.879 174.071 174.900 0.084 0.000 1.099 143 G CA 0.703 45.829 45.100 0.044 0.000 0.919 143 G HN 0.646 nan 8.290 nan 0.000 0.496 144 Y N -1.998 118.330 120.300 0.046 0.000 2.549 144 Y HA 0.888 5.355 4.550 -0.139 0.000 0.339 144 Y C -0.550 175.497 175.900 0.245 0.000 1.053 144 Y CA -2.954 55.132 58.100 -0.024 0.000 1.105 144 Y CB 1.626 39.857 38.460 -0.382 0.000 1.258 144 Y HN 0.406 nan 8.280 nan 0.000 0.478 145 F N 3.663 123.770 119.950 0.261 0.000 2.650 145 F HA 0.657 5.102 4.527 -0.138 0.000 0.310 145 F C -2.967 173.087 175.800 0.424 0.000 1.112 145 F CA -2.158 56.048 58.000 0.344 0.000 0.986 145 F CB 2.529 41.651 39.000 0.202 0.000 1.285 145 F HN 0.453 nan 8.300 nan 0.000 0.440 146 P HA 0.237 nan 4.420 nan 0.000 0.301 146 P C -0.932 176.279 177.300 -0.148 0.000 1.309 146 P CA -0.300 62.283 63.100 -0.861 0.000 0.782 146 P CB 1.140 32.291 31.700 -0.914 0.000 1.282 147 E N 0.225 120.169 120.200 -0.426 0.000 2.422 147 E HA 0.149 4.416 4.350 -0.138 0.000 0.260 147 E C -1.745 174.771 176.600 -0.139 0.000 1.108 147 E CA -0.699 55.541 56.400 -0.267 0.000 0.943 147 E CB -0.359 29.065 29.700 -0.460 0.000 0.961 147 E HN 0.431 nan 8.360 nan 0.000 0.443 148 P HA 0.324 nan 4.420 nan 0.000 0.292 148 P C -0.877 176.385 177.300 -0.064 0.000 1.304 148 P CA -0.566 62.493 63.100 -0.070 0.000 0.848 148 P CB 1.269 32.929 31.700 -0.068 0.000 1.260 149 V N -3.692 116.140 119.914 -0.136 0.000 3.040 149 V HA 0.880 4.917 4.120 -0.138 0.000 0.312 149 V C -0.437 175.582 176.094 -0.124 0.000 1.115 149 V CA -0.742 61.440 62.300 -0.197 0.000 0.998 149 V CB 1.282 32.820 31.823 -0.474 0.000 1.042 149 V HN 0.800 nan 8.190 nan 0.000 0.433 150 T N -0.038 114.447 114.554 -0.115 0.000 2.885 150 T HA 0.853 5.120 4.350 -0.138 0.000 0.285 150 T C -0.742 173.893 174.700 -0.109 0.000 1.019 150 T CA -0.730 61.319 62.100 -0.085 0.000 1.010 150 T CB 1.628 70.455 68.868 -0.067 0.000 1.022 150 T HN 1.032 nan 8.240 nan 0.000 0.466 151 V N 2.657 122.514 119.914 -0.095 0.000 2.709 151 V HA 0.830 4.867 4.120 -0.138 0.000 0.308 151 V C 0.253 176.264 176.094 -0.138 0.000 1.062 151 V CA -0.616 61.592 62.300 -0.154 0.000 0.901 151 V CB 1.932 33.679 31.823 -0.126 0.000 1.003 151 V HN 1.372 nan 8.190 nan 0.000 0.425 152 T N -0.094 114.321 114.554 -0.232 0.000 2.865 152 T HA 0.746 5.013 4.350 -0.138 0.000 0.294 152 T C -1.698 172.822 174.700 -0.299 0.000 1.119 152 T CA -0.729 61.292 62.100 -0.132 0.000 1.007 152 T CB 1.998 70.834 68.868 -0.054 0.000 1.225 152 T HN 0.453 nan 8.240 nan 0.000 0.515 153 W N 0.597 121.884 121.300 -0.020 0.000 2.600 153 W HA 0.577 5.153 4.660 -0.139 0.000 0.325 153 W C 0.271 176.785 176.519 -0.008 0.000 1.034 153 W CA -0.437 56.898 57.345 -0.016 0.000 1.226 153 W CB 0.850 30.293 29.460 -0.027 0.000 1.379 153 W HN 0.991 nan 8.180 nan 0.000 0.466 154 N N 2.823 121.647 118.700 0.205 0.000 2.705 154 N HA -0.264 4.393 4.740 -0.138 0.000 0.255 154 N C 0.109 175.664 175.510 0.075 0.000 1.008 154 N CA 0.873 53.999 53.050 0.128 0.000 0.742 154 N CB -0.772 37.800 38.487 0.142 0.000 0.906 154 N HN 0.562 nan 8.380 nan 0.000 0.541 155 S N -2.134 113.587 115.700 0.035 0.000 3.587 155 S HA -0.219 4.168 4.470 -0.138 0.000 0.337 155 S C 1.410 176.026 174.600 0.026 0.000 1.119 155 S CA 1.667 59.875 58.200 0.013 0.000 0.976 155 S CB -1.507 61.701 63.200 0.012 0.000 0.922 155 S HN 1.222 nan 8.310 nan 0.000 0.503 156 G N -0.323 108.506 108.800 0.049 0.000 2.234 156 G HA2 -0.351 3.526 3.960 -0.138 0.000 0.235 156 G HA3 -0.351 3.526 3.960 -0.138 0.000 0.235 156 G C 0.981 175.914 174.900 0.055 0.000 0.997 156 G CA 0.871 46.001 45.100 0.051 0.000 0.623 156 G HN 1.666 nan 8.290 nan 0.000 0.514 157 S N -0.329 115.405 115.700 0.057 0.000 2.474 157 S HA 0.279 4.666 4.470 -0.138 0.000 0.235 157 S C 1.070 175.702 174.600 0.053 0.000 0.997 157 S CA 0.830 59.059 58.200 0.048 0.000 0.949 157 S CB 0.008 63.235 63.200 0.045 0.000 0.766 157 S HN 0.589 nan 8.310 nan 0.000 0.517 158 L N 2.572 123.845 121.223 0.084 0.000 2.264 158 L HA 0.382 4.639 4.340 -0.138 0.000 0.287 158 L C 0.814 177.722 176.870 0.063 0.000 1.039 158 L CA -0.325 54.553 54.840 0.063 0.000 0.829 158 L CB 1.442 43.551 42.059 0.083 0.000 1.211 158 L HN 0.370 nan 8.230 nan 0.000 0.427 159 S N -0.988 114.719 115.700 0.012 0.000 2.830 159 S HA 0.130 4.517 4.470 -0.138 0.000 0.249 159 S C 0.710 175.276 174.600 -0.056 0.000 1.084 159 S CA -0.372 57.828 58.200 0.000 0.000 0.852 159 S CB 0.258 63.460 63.200 0.004 0.000 0.802 159 S HN 0.444 nan 8.310 nan 0.000 0.481 160 S N 1.521 117.183 115.700 -0.064 0.000 2.568 160 S HA 0.499 4.886 4.470 -0.138 0.000 0.282 160 S C 1.314 175.825 174.600 -0.149 0.000 1.338 160 S CA 0.187 58.330 58.200 -0.095 0.000 1.045 160 S CB 0.248 63.407 63.200 -0.068 0.000 0.873 160 S HN 1.430 nan 8.310 nan 0.000 0.516 161 G N 0.432 109.111 108.800 -0.202 0.000 2.148 161 G HA2 -0.229 3.648 3.960 -0.138 0.000 0.254 161 G HA3 -0.229 3.648 3.960 -0.138 0.000 0.254 161 G C -0.019 174.655 174.900 -0.376 0.000 0.981 161 G CA 0.098 45.044 45.100 -0.258 0.000 0.670 161 G HN 0.736 nan 8.290 nan 0.000 0.528 162 V N 1.905 121.584 119.914 -0.392 0.000 2.532 162 V HA 0.640 4.677 4.120 -0.138 0.000 0.295 162 V C -0.024 175.750 176.094 -0.533 0.000 1.041 162 V CA -0.841 61.241 62.300 -0.363 0.000 0.926 162 V CB 1.676 33.420 31.823 -0.131 0.000 0.992 162 V HN 0.353 nan 8.190 nan 0.000 0.457 163 H N 1.900 120.892 119.070 -0.130 0.000 2.823 163 H HA 0.410 4.883 4.556 -0.139 0.000 0.332 163 H C -0.647 174.502 175.328 -0.299 0.000 0.980 163 H CA -0.430 55.439 56.048 -0.299 0.000 1.286 163 H CB 2.035 31.508 29.762 -0.482 0.000 1.541 163 H HN 0.529 nan 8.280 nan 0.000 0.521 164 T N 4.940 119.406 114.554 -0.146 0.000 2.756 164 T HA 0.314 4.581 4.350 -0.138 0.000 0.290 164 T C 0.207 174.833 174.700 -0.123 0.000 0.985 164 T CA -0.516 61.569 62.100 -0.025 0.000 0.955 164 T CB 0.073 68.979 68.868 0.063 0.000 0.930 164 T HN 0.183 nan 8.240 nan 0.000 0.451 165 F N 3.753 123.777 119.950 0.124 0.000 2.399 165 F HA 0.379 4.823 4.527 -0.138 0.000 0.342 165 F C -1.703 174.155 175.800 0.095 0.000 1.106 165 F CA -2.513 55.545 58.000 0.097 0.000 1.196 165 F CB 0.105 39.155 39.000 0.084 0.000 1.163 165 F HN 0.322 nan 8.300 nan 0.000 0.547 166 P HA 0.051 nan 4.420 nan 0.000 0.264 166 P C -0.678 176.747 177.300 0.209 0.000 1.183 166 P CA -0.111 63.098 63.100 0.182 0.000 0.763 166 P CB 0.346 32.137 31.700 0.152 0.000 0.807 167 A N 3.261 126.202 122.820 0.201 0.000 2.507 167 A HA 0.275 4.512 4.320 -0.138 0.000 0.235 167 A C -0.051 177.683 177.584 0.250 0.000 1.070 167 A CA 0.134 52.318 52.037 0.244 0.000 0.768 167 A CB 0.021 19.173 19.000 0.255 0.000 1.011 167 A HN 0.393 nan 8.150 nan 0.000 0.502 168 V N 2.736 122.778 119.914 0.214 0.000 2.540 168 V HA 0.386 4.423 4.120 -0.138 0.000 0.302 168 V C -0.386 175.725 176.094 0.028 0.000 1.035 168 V CA -0.566 61.811 62.300 0.129 0.000 0.873 168 V CB 1.489 33.352 31.823 0.067 0.000 0.992 168 V HN 0.834 nan 8.190 nan 0.000 0.428 169 L N 4.357 125.521 121.223 -0.098 0.000 2.312 169 L HA 0.730 4.987 4.340 -0.138 0.000 0.281 169 L C -0.408 176.334 176.870 -0.212 0.000 1.070 169 L CA 0.345 54.960 54.840 -0.375 0.000 0.805 169 L CB 1.382 43.134 42.059 -0.511 0.000 1.174 169 L HN 0.824 nan 8.230 nan 0.000 0.434 170 Q N 2.901 122.570 119.800 -0.220 0.000 2.371 170 Q HA 0.423 4.680 4.340 -0.138 0.000 0.244 170 Q C -0.516 175.400 176.000 -0.139 0.000 0.882 170 Q CA 0.052 55.773 55.803 -0.137 0.000 0.866 170 Q CB 1.440 30.126 28.738 -0.087 0.000 1.399 170 Q HN 0.686 nan 8.270 nan 0.000 0.432 171 S N 4.172 119.795 115.700 -0.129 0.000 3.783 171 S HA -0.149 4.238 4.470 -0.138 0.000 0.360 171 S C -0.228 174.271 174.600 -0.169 0.000 1.006 171 S CA 1.001 59.128 58.200 -0.123 0.000 1.115 171 S CB -1.204 61.943 63.200 -0.088 0.000 0.893 171 S HN 0.947 nan 8.310 nan 0.000 0.475 172 D N -1.397 118.865 120.400 -0.231 0.000 3.028 172 D HA -0.185 4.372 4.640 -0.138 0.000 0.207 172 D C -0.227 175.885 176.300 -0.313 0.000 1.100 172 D CA 1.679 55.467 54.000 -0.353 0.000 0.995 172 D CB -0.954 39.629 40.800 -0.363 0.000 1.108 172 D HN 0.676 nan 8.370 nan 0.000 0.421 173 L N 0.197 121.286 121.223 -0.224 0.000 2.410 173 L HA 0.426 4.683 4.340 -0.138 0.000 0.270 173 L C -0.181 176.538 176.870 -0.253 0.000 0.983 173 L CA -0.982 53.777 54.840 -0.134 0.000 0.822 173 L CB 1.531 43.543 42.059 -0.077 0.000 1.285 173 L HN -0.199 nan 8.230 nan 0.000 0.409 174 Y N 0.791 120.906 120.300 -0.308 0.000 2.307 174 Y HA 0.480 4.947 4.550 -0.138 0.000 0.324 174 Y C 0.558 176.155 175.900 -0.505 0.000 1.238 174 Y CA -0.049 57.756 58.100 -0.492 0.000 1.280 174 Y CB 1.857 39.783 38.460 -0.890 0.000 1.248 174 Y HN 0.392 nan 8.280 nan 0.000 0.508 175 T N 4.393 118.919 114.554 -0.046 0.000 2.916 175 T HA 0.629 4.896 4.350 -0.138 0.000 0.298 175 T C -1.532 173.276 174.700 0.180 0.000 1.031 175 T CA -0.681 61.465 62.100 0.076 0.000 0.993 175 T CB 1.153 70.059 68.868 0.064 0.000 1.045 175 T HN 0.461 nan 8.240 nan 0.000 0.454 176 L N 0.560 121.939 121.223 0.261 0.000 2.409 176 L HA 1.024 5.281 4.340 -0.138 0.000 0.255 176 L C -0.522 176.479 176.870 0.218 0.000 1.027 176 L CA -0.960 54.027 54.840 0.245 0.000 0.834 176 L CB 1.626 43.852 42.059 0.280 0.000 1.426 176 L HN 0.649 nan 8.230 nan 0.000 0.411 177 S N -0.121 115.729 115.700 0.249 0.000 2.634 177 S HA 0.916 5.303 4.470 -0.138 0.000 0.296 177 S C -0.596 174.257 174.600 0.422 0.000 1.104 177 S CA -0.475 57.885 58.200 0.267 0.000 0.920 177 S CB 1.507 64.809 63.200 0.169 0.000 1.111 177 S HN 1.120 nan 8.310 nan 0.000 0.493 178 S N 0.667 116.610 115.700 0.405 0.000 2.547 178 S HA 0.755 5.142 4.470 -0.138 0.000 0.281 178 S C -0.842 174.051 174.600 0.487 0.000 1.118 178 S CA -0.501 57.980 58.200 0.468 0.000 0.947 178 S CB 1.222 64.688 63.200 0.443 0.000 1.053 178 S HN 1.292 nan 8.310 nan 0.000 0.482 179 S N 2.661 118.584 115.700 0.371 0.000 2.532 179 S HA 0.852 5.239 4.470 -0.138 0.000 0.301 179 S C -0.866 173.614 174.600 -0.201 0.000 1.083 179 S CA -0.723 57.558 58.200 0.134 0.000 1.025 179 S CB 1.583 64.921 63.200 0.230 0.000 1.056 179 S HN 0.971 nan 8.310 nan 0.000 0.494 180 V N 1.858 121.439 119.914 -0.555 0.000 2.760 180 V HA 0.733 4.770 4.120 -0.138 0.000 0.309 180 V C -1.097 174.702 176.094 -0.491 0.000 1.077 180 V CA -0.134 61.720 62.300 -0.744 0.000 0.910 180 V CB 2.277 33.200 31.823 -1.501 0.000 1.008 180 V HN 1.136 nan 8.190 nan 0.000 0.424 181 T N 6.220 120.570 114.554 -0.339 0.000 2.786 181 T HA 0.676 4.943 4.350 -0.138 0.000 0.283 181 T C -0.542 174.046 174.700 -0.187 0.000 0.992 181 T CA -0.301 61.665 62.100 -0.223 0.000 0.954 181 T CB 1.271 70.062 68.868 -0.128 0.000 0.934 181 T HN 1.105 nan 8.240 nan 0.000 0.440 182 V N 1.429 121.248 119.914 -0.158 0.000 3.102 182 V HA 0.827 4.864 4.120 -0.138 0.000 0.312 182 V C -3.144 172.931 176.094 -0.031 0.000 1.135 182 V CA -3.482 58.764 62.300 -0.090 0.000 1.022 182 V CB 1.853 33.627 31.823 -0.082 0.000 1.056 182 V HN 0.439 nan 8.190 nan 0.000 0.436 183 P HA 0.222 nan 4.420 nan 0.000 0.267 183 P C 0.871 178.212 177.300 0.069 0.000 1.205 183 P CA 0.274 63.389 63.100 0.026 0.000 0.765 183 P CB 0.926 32.640 31.700 0.024 0.000 0.828 184 S N 1.075 116.822 115.700 0.078 0.000 2.469 184 S HA -0.166 4.221 4.470 -0.138 0.000 0.238 184 S C 1.637 176.305 174.600 0.113 0.000 0.998 184 S CA 1.354 59.632 58.200 0.130 0.000 0.957 184 S CB -1.089 62.177 63.200 0.110 0.000 0.764 184 S HN 0.559 nan 8.310 nan 0.000 0.514 185 S N 1.916 117.660 115.700 0.073 0.000 2.453 185 S HA -0.077 4.310 4.470 -0.138 0.000 0.231 185 S C 1.781 176.415 174.600 0.058 0.000 1.005 185 S CA 1.035 59.265 58.200 0.050 0.000 0.949 185 S CB -0.989 62.231 63.200 0.033 0.000 0.774 185 S HN 0.773 nan 8.310 nan 0.000 0.510 186 T N -3.994 110.614 114.554 0.091 0.000 3.069 186 T HA 0.273 4.540 4.350 -0.138 0.000 0.252 186 T C -0.390 174.424 174.700 0.191 0.000 1.053 186 T CA -0.662 61.500 62.100 0.104 0.000 0.964 186 T CB -0.369 68.551 68.868 0.087 0.000 1.005 186 T HN 0.566 nan 8.240 nan 0.000 0.532 187 W N 2.495 123.795 121.300 -0.001 0.000 3.042 187 W HA 0.542 5.119 4.660 -0.138 0.000 0.337 187 W C -2.691 173.832 176.519 0.007 0.000 1.086 187 W CA -2.164 55.184 57.345 0.005 0.000 1.236 187 W CB 2.276 31.736 29.460 -0.001 0.000 1.381 187 W HN -0.208 nan 8.180 nan 0.000 0.472 188 P HA 0.041 nan 4.420 nan 0.000 0.266 188 P C 0.938 178.005 177.300 -0.389 0.000 1.381 188 P CA 0.486 62.929 63.100 -1.095 0.000 0.940 188 P CB 0.459 31.412 31.700 -1.245 0.000 1.435 189 S N -0.919 114.668 115.700 -0.188 0.000 2.382 189 S HA -0.073 4.314 4.470 -0.138 0.000 0.228 189 S C 0.903 175.484 174.600 -0.031 0.000 1.027 189 S CA 0.719 58.866 58.200 -0.089 0.000 0.991 189 S CB -0.580 62.592 63.200 -0.046 0.000 0.823 189 S HN 0.171 nan 8.310 nan 0.000 0.469 190 E N 2.120 122.334 120.200 0.023 0.000 2.222 190 E HA 0.367 4.634 4.350 -0.138 0.000 0.272 190 E C -0.292 176.391 176.600 0.138 0.000 0.982 190 E CA -0.404 56.040 56.400 0.073 0.000 0.842 190 E CB 1.338 31.095 29.700 0.094 0.000 1.144 190 E HN 0.444 nan 8.360 nan 0.000 0.397 191 T N -1.818 112.819 114.554 0.139 0.000 2.897 191 T HA 0.394 4.661 4.350 -0.138 0.000 0.294 191 T C 0.148 175.004 174.700 0.260 0.000 1.004 191 T CA -0.699 61.519 62.100 0.195 0.000 1.106 191 T CB 0.605 69.554 68.868 0.135 0.000 0.949 191 T HN 0.126 nan 8.240 nan 0.000 0.520 192 V N 3.526 123.651 119.914 0.351 0.000 2.444 192 V HA 0.576 4.613 4.120 -0.138 0.000 0.294 192 V C -0.008 176.287 176.094 0.336 0.000 1.022 192 V CA -0.656 61.829 62.300 0.309 0.000 0.850 192 V CB 1.866 33.797 31.823 0.180 0.000 0.992 192 V HN 1.183 nan 8.190 nan 0.000 0.426 193 T N 3.439 118.186 114.554 0.321 0.000 2.881 193 T HA 0.379 4.646 4.350 -0.138 0.000 0.290 193 T C -0.314 174.371 174.700 -0.025 0.000 1.000 193 T CA -0.462 61.737 62.100 0.166 0.000 0.978 193 T CB 1.342 70.259 68.868 0.082 0.000 0.997 193 T HN 0.949 nan 8.240 nan 0.000 0.443 194 c N 3.428 121.784 118.600 -0.407 0.000 2.350 194 c HA 0.683 5.170 4.570 -0.138 0.000 0.348 194 c C -0.056 173.738 174.090 -0.492 0.000 1.260 194 c CA -1.101 54.645 56.329 -0.971 0.000 1.966 194 c CB -0.390 41.207 42.510 -1.521 0.000 2.380 194 c HN 0.778 nan 8.230 nan 0.000 0.535 195 N N 3.158 121.591 118.700 -0.444 0.000 2.469 195 N HA 0.461 5.118 4.740 -0.138 0.000 0.253 195 N C -1.083 174.277 175.510 -0.249 0.000 0.970 195 N CA -0.236 52.659 53.050 -0.257 0.000 0.940 195 N CB 1.908 40.294 38.487 -0.169 0.000 1.128 195 N HN 0.649 nan 8.380 nan 0.000 0.503 196 V N 1.083 120.874 119.914 -0.205 0.000 2.448 196 V HA 0.710 4.747 4.120 -0.138 0.000 0.295 196 V C -0.018 175.995 176.094 -0.135 0.000 1.025 196 V CA -0.830 61.359 62.300 -0.183 0.000 0.859 196 V CB 1.340 33.047 31.823 -0.192 0.000 0.988 196 V HN 0.759 nan 8.190 nan 0.000 0.431 197 A N 3.044 125.791 122.820 -0.122 0.000 2.365 197 A HA 0.787 5.024 4.320 -0.138 0.000 0.318 197 A C -1.020 176.523 177.584 -0.068 0.000 1.091 197 A CA -0.515 51.470 52.037 -0.086 0.000 0.763 197 A CB 1.065 20.018 19.000 -0.079 0.000 1.248 197 A HN 1.012 nan 8.150 nan 0.000 0.442 198 H N 3.256 122.225 119.070 -0.168 0.000 2.675 198 H HA 0.450 4.923 4.556 -0.138 0.000 0.258 198 H C -2.484 172.774 175.328 -0.116 0.000 1.271 198 H CA -1.994 53.941 56.048 -0.189 0.000 1.462 198 H CB 1.390 31.023 29.762 -0.216 0.000 1.467 198 H HN 0.306 nan 8.280 nan 0.000 0.501 199 P HA -0.175 nan 4.420 nan 0.000 0.216 199 P C 1.314 178.422 177.300 -0.319 0.000 1.150 199 P CA 1.957 64.912 63.100 -0.242 0.000 0.843 199 P CB 0.195 31.789 31.700 -0.177 0.000 0.787 200 A N -0.118 122.373 122.820 -0.547 0.000 2.024 200 A HA -0.154 4.083 4.320 -0.138 0.000 0.220 200 A C 2.037 179.464 177.584 -0.261 0.000 1.164 200 A CA 2.191 53.988 52.037 -0.399 0.000 0.643 200 A CB -1.224 17.530 19.000 -0.409 0.000 0.806 200 A HN 0.369 nan 8.150 nan 0.000 0.451 201 S N -2.503 113.022 115.700 -0.293 0.000 2.593 201 S HA 0.312 4.699 4.470 -0.138 0.000 0.236 201 S C 0.531 175.112 174.600 -0.031 0.000 0.991 201 S CA 0.697 58.877 58.200 -0.033 0.000 0.963 201 S CB -0.208 63.100 63.200 0.180 0.000 0.865 201 S HN 0.689 nan 8.310 nan 0.000 0.488 202 S N 1.037 116.684 115.700 -0.088 0.000 3.419 202 S HA -0.156 4.231 4.470 -0.138 0.000 0.350 202 S C 0.329 174.912 174.600 -0.029 0.000 1.128 202 S CA 1.163 59.328 58.200 -0.058 0.000 0.999 202 S CB -2.386 60.790 63.200 -0.040 0.000 0.923 202 S HN 0.784 nan 8.310 nan 0.000 0.522 203 T N 2.683 117.234 114.554 -0.005 0.000 2.851 203 T HA 0.353 4.620 4.350 -0.138 0.000 0.298 203 T C 0.274 174.961 174.700 -0.021 0.000 0.977 203 T CA 0.093 62.198 62.100 0.008 0.000 1.126 203 T CB 0.624 69.522 68.868 0.049 0.000 0.916 203 T HN 0.245 nan 8.240 nan 0.000 0.529 204 K N 2.348 122.728 120.400 -0.032 0.000 2.471 204 K HA 0.665 4.902 4.320 -0.138 0.000 0.252 204 K C -1.445 175.124 176.600 -0.053 0.000 0.938 204 K CA -0.788 55.470 56.287 -0.048 0.000 0.796 204 K CB 2.434 34.909 32.500 -0.042 0.000 1.161 204 K HN 0.272 nan 8.250 nan 0.000 0.425 205 V N 2.229 122.099 119.914 -0.073 0.000 2.760 205 V HA 0.315 4.352 4.120 -0.138 0.000 0.309 205 V C -1.188 174.851 176.094 -0.091 0.000 1.077 205 V CA -0.943 61.311 62.300 -0.077 0.000 0.910 205 V CB 2.267 34.033 31.823 -0.095 0.000 1.008 205 V HN 0.722 nan 8.190 nan 0.000 0.424 206 D N 3.339 123.697 120.400 -0.069 0.000 2.408 206 D HA 0.479 5.036 4.640 -0.138 0.000 0.243 206 D C -0.608 175.661 176.300 -0.051 0.000 1.075 206 D CA -0.565 53.393 54.000 -0.071 0.000 0.832 206 D CB 2.486 43.261 40.800 -0.042 0.000 1.162 206 D HN 0.376 nan 8.370 nan 0.000 0.515 207 K N 1.956 122.316 120.400 -0.067 0.000 2.507 207 K HA 0.191 4.428 4.320 -0.138 0.000 0.253 207 K C -0.582 176.037 176.600 0.032 0.000 0.969 207 K CA -0.700 55.577 56.287 -0.017 0.000 0.908 207 K CB 1.017 33.499 32.500 -0.029 0.000 1.127 207 K HN 0.115 nan 8.250 nan 0.000 0.437 208 K N 5.090 125.536 120.400 0.077 0.000 2.350 208 K HA 0.168 4.405 4.320 -0.138 0.000 0.279 208 K C -0.298 176.418 176.600 0.194 0.000 1.027 208 K CA -0.412 55.959 56.287 0.140 0.000 0.969 208 K CB 0.478 33.054 32.500 0.126 0.000 0.954 208 K HN 0.547 nan 8.250 nan 0.000 0.474 209 I N 6.448 127.185 120.570 0.278 0.000 2.291 209 I HA 0.081 4.168 4.170 -0.138 0.000 0.292 209 I C 0.148 176.578 176.117 0.521 0.000 1.064 209 I CA -0.422 61.073 61.300 0.325 0.000 1.269 209 I CB 0.310 38.440 38.000 0.216 0.000 1.418 209 I HN 0.351 nan 8.210 nan 0.000 0.485 210 V N 8.240 128.387 119.914 0.388 0.000 2.581 210 V HA 0.664 4.701 4.120 -0.138 0.000 0.303 210 V C -2.377 173.917 176.094 0.332 0.000 1.041 210 V CA -2.020 60.471 62.300 0.318 0.000 0.907 210 V CB 1.883 33.794 31.823 0.146 0.000 0.994 210 V HN 0.483 nan 8.190 nan 0.000 0.442 211 P HA 0.495 nan 4.420 nan 0.000 0.265 211 P C -0.474 176.904 177.300 0.130 0.000 1.187 211 P CA 0.262 63.449 63.100 0.144 0.000 0.766 211 P CB 0.424 32.020 31.700 -0.174 0.000 0.820 212 R N 0.000 120.592 120.500 0.154 0.000 2.786 212 R HA 0.000 4.257 4.340 -0.138 0.000 0.208 212 R CA 0.000 56.161 56.100 0.102 0.000 0.921 212 R CB 0.000 30.348 30.300 0.080 0.000 0.687 212 R HN 0.000 nan 8.270 nan 0.000 0.535