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 2jb5_1_L DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQSITISc TGTSSDVGSN NYVSWYQQHP GKAPKLMIYG DATA SEQUENCE GSNRPSGVSN RFSGSKSGNT ASLTISGLQA EDEADYYcRS WDSNLSYSVF DATA SEQUENCE GGGTKLTVLG QPKAAPSVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADSSPVKA GVETTTPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.605 177.584 0.035 0.000 1.274 3 A CA 0.000 52.065 52.037 0.047 0.000 0.836 3 A CB 0.000 19.028 19.000 0.047 0.000 0.831 4 L N 1.708 122.948 121.223 0.028 0.000 2.322 4 L HA 0.634 4.974 4.340 0.000 0.000 0.281 4 L C -0.168 176.726 176.870 0.040 0.000 1.014 4 L CA -0.426 54.426 54.840 0.021 0.000 0.815 4 L CB 1.848 43.899 42.059 -0.014 0.000 1.247 4 L HN 0.823 nan 8.230 nan 0.000 0.421 5 T N -0.062 114.519 114.554 0.045 0.000 2.794 5 T HA 0.651 5.001 4.350 0.000 0.000 0.280 5 T C -0.559 174.184 174.700 0.072 0.000 0.987 5 T CA -0.828 61.305 62.100 0.056 0.000 0.993 5 T CB 1.689 70.586 68.868 0.049 0.000 0.939 5 T HN 0.668 nan 8.240 nan 0.000 0.449 6 Q N 1.473 121.323 119.800 0.083 0.000 2.421 6 Q HA 0.596 4.936 4.340 0.000 0.000 0.280 6 Q C -3.112 172.939 176.000 0.084 0.000 1.085 6 Q CA -2.615 53.253 55.803 0.108 0.000 0.807 6 Q CB 0.987 29.816 28.738 0.152 0.000 1.405 6 Q HN 0.334 nan 8.270 nan 0.000 0.419 7 P HA -0.038 nan 4.420 nan 0.000 0.265 7 P C -0.014 177.317 177.300 0.052 0.000 1.193 7 P CA 0.344 63.478 63.100 0.056 0.000 0.765 7 P CB 0.685 32.414 31.700 0.047 0.000 0.823 8 A N 2.775 125.621 122.820 0.042 0.000 1.978 8 A HA -0.024 4.296 4.320 0.000 0.000 0.220 8 A C 0.922 178.526 177.584 0.034 0.000 1.170 8 A CA 1.948 54.008 52.037 0.037 0.000 0.636 8 A CB -0.593 18.428 19.000 0.035 0.000 0.810 8 A HN 0.656 nan 8.150 nan 0.000 0.448 9 S N -2.898 112.822 115.700 0.034 0.000 2.588 9 S HA 0.620 5.090 4.470 0.000 0.000 0.269 9 S C -0.786 173.829 174.600 0.024 0.000 1.157 9 S CA -0.126 58.094 58.200 0.033 0.000 0.824 9 S CB 1.331 64.553 63.200 0.036 0.000 1.126 9 S HN 1.577 nan 8.310 nan 0.000 0.464 10 V N -1.943 117.983 119.914 0.020 0.000 3.206 10 V HA 1.010 5.130 4.120 0.000 0.000 0.305 10 V C -0.735 175.365 176.094 0.011 0.000 1.257 10 V CA -0.579 61.723 62.300 0.003 0.000 1.057 10 V CB 1.263 33.070 31.823 -0.028 0.000 1.075 10 V HN 1.161 nan 8.190 nan 0.000 0.443 11 S N -0.712 114.989 115.700 0.001 0.000 2.618 11 S HA 1.031 5.502 4.470 0.000 0.000 0.277 11 S C -0.200 174.396 174.600 -0.006 0.000 1.138 11 S CA -0.171 58.036 58.200 0.012 0.000 0.844 11 S CB 1.835 65.049 63.200 0.023 0.000 1.127 11 S HN 2.005 nan 8.310 nan 0.000 0.474 12 G N 0.443 109.243 108.800 0.001 0.000 2.442 12 G HA2 0.493 4.454 3.960 0.000 0.000 0.296 12 G HA3 0.493 4.454 3.960 0.000 0.000 0.296 12 G C -1.451 173.446 174.900 -0.006 0.000 1.564 12 G CA -0.566 44.525 45.100 -0.015 0.000 0.828 12 G HN 0.592 nan 8.290 nan 0.000 0.571 13 S N 1.462 117.154 115.700 -0.013 0.000 2.616 13 S HA 0.690 5.160 4.470 0.000 0.000 0.277 13 S C -2.226 172.363 174.600 -0.018 0.000 1.234 13 S CA -0.899 57.295 58.200 -0.010 0.000 1.028 13 S CB 1.637 64.831 63.200 -0.011 0.000 0.988 13 S HN 0.489 nan 8.310 nan 0.000 0.522 14 P HA 0.070 nan 4.420 nan 0.000 0.267 14 P C 1.107 178.391 177.300 -0.027 0.000 1.195 14 P CA 1.230 64.320 63.100 -0.017 0.000 0.773 14 P CB 0.100 31.793 31.700 -0.012 0.000 0.837 15 G N 0.011 108.790 108.800 -0.034 0.000 2.412 15 G HA2 -0.355 3.606 3.960 0.000 0.000 0.252 15 G HA3 -0.355 3.606 3.960 0.000 0.000 0.252 15 G C 0.535 175.405 174.900 -0.051 0.000 1.038 15 G CA 0.711 45.787 45.100 -0.039 0.000 0.628 15 G HN 0.744 nan 8.290 nan 0.000 0.531 16 Q N 0.974 120.744 119.800 -0.050 0.000 2.526 16 Q HA 0.540 4.880 4.340 0.000 0.000 0.207 16 Q C 0.341 176.291 176.000 -0.083 0.000 1.078 16 Q CA 0.482 56.250 55.803 -0.058 0.000 1.041 16 Q CB 0.577 29.286 28.738 -0.047 0.000 1.228 16 Q HN 1.015 nan 8.270 nan 0.000 0.603 17 S N 0.501 116.146 115.700 -0.091 0.000 2.566 17 S HA 0.606 5.076 4.470 0.000 0.000 0.273 17 S C -0.981 173.544 174.600 -0.124 0.000 1.157 17 S CA -0.866 57.258 58.200 -0.126 0.000 0.938 17 S CB 0.911 64.031 63.200 -0.134 0.000 1.087 17 S HN 0.594 nan 8.310 nan 0.000 0.474 18 I N -0.572 119.904 120.570 -0.156 0.000 3.206 18 I HA 0.955 5.125 4.170 0.000 0.000 0.313 18 I C -0.157 175.847 176.117 -0.187 0.000 1.103 18 I CA -0.890 60.322 61.300 -0.145 0.000 0.985 18 I CB 1.506 39.431 38.000 -0.124 0.000 1.240 18 I HN 0.845 nan 8.210 nan 0.000 0.464 19 T N 0.049 114.506 114.554 -0.163 0.000 2.893 19 T HA 0.798 5.148 4.350 0.000 0.000 0.293 19 T C -0.717 173.881 174.700 -0.169 0.000 1.027 19 T CA -0.521 61.462 62.100 -0.195 0.000 0.988 19 T CB 1.034 69.812 68.868 -0.149 0.000 1.043 19 T HN 0.600 nan 8.240 nan 0.000 0.461 20 I N 3.402 123.832 120.570 -0.233 0.000 2.354 20 I HA 0.428 4.598 4.170 0.000 0.000 0.292 20 I C 0.624 176.741 176.117 -0.001 0.000 0.989 20 I CA -0.865 60.364 61.300 -0.117 0.000 1.188 20 I CB 2.008 39.928 38.000 -0.133 0.000 1.342 20 I HN 0.910 nan 8.210 nan 0.000 0.457 21 S N 5.102 120.871 115.700 0.116 0.000 2.578 21 S HA 0.511 4.982 4.470 0.000 0.000 0.283 21 S C -0.620 174.162 174.600 0.303 0.000 1.195 21 S CA -0.663 57.653 58.200 0.193 0.000 1.050 21 S CB 1.766 65.030 63.200 0.106 0.000 1.012 21 S HN 0.764 nan 8.310 nan 0.000 0.511 22 c N 3.594 122.392 118.600 0.330 0.000 2.407 22 c HA 0.733 5.303 4.570 0.000 0.000 0.328 22 c C -0.147 174.018 174.090 0.125 0.000 1.137 22 c CA -0.115 56.336 56.329 0.204 0.000 1.390 22 c CB -0.199 42.360 42.510 0.083 0.000 1.989 22 c HN 1.042 nan 8.230 nan 0.000 0.432 23 T N 4.213 118.821 114.554 0.088 0.000 2.786 23 T HA 0.729 5.079 4.350 0.000 0.000 0.283 23 T C 0.463 175.190 174.700 0.045 0.000 0.992 23 T CA 0.552 62.692 62.100 0.066 0.000 0.954 23 T CB 0.926 69.832 68.868 0.063 0.000 0.934 23 T HN 1.056 nan 8.240 nan 0.000 0.440 24 G N 2.815 111.638 108.800 0.037 0.000 3.175 24 G HA2 0.723 4.684 3.960 0.000 0.000 0.153 24 G HA3 0.723 4.684 3.960 0.000 0.000 0.153 24 G C 0.216 175.134 174.900 0.029 0.000 1.216 24 G CA 0.056 45.173 45.100 0.029 0.000 0.943 24 G HN 0.971 nan 8.290 nan 0.000 0.611 25 T N -3.219 111.352 114.554 0.028 0.000 2.797 25 T HA 0.456 4.807 4.350 0.000 0.000 0.267 25 T C 1.570 176.285 174.700 0.025 0.000 0.986 25 T CA 0.884 62.999 62.100 0.025 0.000 0.999 25 T CB 1.068 69.948 68.868 0.020 0.000 1.508 25 T HN 0.876 nan 8.240 nan 0.000 0.595 26 S N -0.614 115.098 115.700 0.021 0.000 2.558 26 S HA 0.121 4.591 4.470 0.000 0.000 0.217 26 S C 1.598 176.211 174.600 0.023 0.000 0.975 26 S CA 0.118 58.330 58.200 0.020 0.000 0.912 26 S CB -0.444 62.764 63.200 0.015 0.000 0.776 26 S HN 0.542 nan 8.310 nan 0.000 0.526 27 S N 1.800 117.513 115.700 0.023 0.000 2.556 27 S HA 0.182 4.652 4.470 0.000 0.000 0.216 27 S C 0.483 175.112 174.600 0.048 0.000 0.970 27 S CA 0.421 58.635 58.200 0.024 0.000 0.912 27 S CB 0.013 63.215 63.200 0.003 0.000 0.790 27 S HN 0.923 nan 8.310 nan 0.000 0.504 28 D N -0.621 119.812 120.400 0.055 0.000 2.874 28 D HA 0.096 4.737 4.640 0.000 0.000 0.165 28 D C 1.424 177.764 176.300 0.068 0.000 1.410 28 D CA -0.277 53.770 54.000 0.079 0.000 1.561 28 D CB -0.358 40.488 40.800 0.076 0.000 1.417 28 D HN -0.045 nan 8.370 nan 0.000 0.196 29 V N 0.911 120.853 119.914 0.047 0.000 2.392 29 V HA -0.011 4.109 4.120 0.000 0.000 0.249 29 V C 2.351 178.468 176.094 0.037 0.000 1.059 29 V CA 2.193 64.517 62.300 0.040 0.000 1.051 29 V CB -1.033 30.809 31.823 0.031 0.000 0.658 29 V HN 0.591 nan 8.190 nan 0.000 0.455 30 G N -0.423 108.396 108.800 0.033 0.000 2.920 30 G HA2 -0.042 3.919 3.960 0.000 0.000 0.208 30 G HA3 -0.042 3.919 3.960 0.000 0.000 0.208 30 G C 1.367 176.278 174.900 0.018 0.000 1.159 30 G CA 0.813 45.928 45.100 0.024 0.000 0.784 30 G HN 0.655 nan 8.290 nan 0.000 0.535 31 S N -0.011 115.705 115.700 0.026 0.000 2.557 31 S HA 0.216 4.687 4.470 0.000 0.000 0.223 31 S C 0.574 175.174 174.600 0.000 0.000 0.969 31 S CA -0.032 58.181 58.200 0.022 0.000 0.927 31 S CB -0.178 63.048 63.200 0.044 0.000 0.806 31 S HN 0.644 nan 8.310 nan 0.000 0.489 32 N N 0.095 118.777 118.700 -0.029 0.000 3.439 32 N HA 0.031 4.771 4.740 0.000 0.000 0.285 32 N C -1.742 173.680 175.510 -0.147 0.000 1.386 32 N CA -0.704 52.266 53.050 -0.134 0.000 0.824 32 N CB -0.290 38.062 38.487 -0.225 0.000 1.632 32 N HN -0.019 nan 8.380 nan 0.000 0.421 33 N N -0.535 117.984 118.700 -0.302 0.000 2.321 33 N HA 0.148 4.889 4.740 0.000 0.000 0.242 33 N C -1.047 174.424 175.510 -0.065 0.000 1.141 33 N CA 0.108 53.062 53.050 -0.159 0.000 0.864 33 N CB -0.122 38.285 38.487 -0.133 0.000 1.100 33 N HN 0.358 nan 8.380 nan 0.000 0.510 34 Y N 1.143 121.508 120.300 0.109 0.000 2.736 34 Y HA 0.260 4.811 4.550 0.001 0.000 0.339 34 Y C 0.562 176.551 175.900 0.148 0.000 1.301 34 Y CA -1.308 56.887 58.100 0.158 0.000 1.676 34 Y CB -0.044 38.541 38.460 0.208 0.000 1.725 34 Y HN -0.179 nan 8.280 nan 0.000 0.466 35 V N 0.113 120.171 119.914 0.240 0.000 2.709 35 V HA 0.965 5.085 4.120 0.000 0.000 0.308 35 V C -0.567 175.588 176.094 0.101 0.000 1.062 35 V CA -0.580 61.781 62.300 0.102 0.000 0.901 35 V CB 1.915 33.767 31.823 0.047 0.000 1.003 35 V HN 0.372 nan 8.190 nan 0.000 0.425 36 S N 3.464 119.156 115.700 -0.013 0.000 2.661 36 S HA 0.890 5.361 4.470 0.000 0.000 0.285 36 S C -1.612 172.878 174.600 -0.184 0.000 1.138 36 S CA -0.770 57.457 58.200 0.045 0.000 0.855 36 S CB 1.772 65.067 63.200 0.158 0.000 1.136 36 S HN 0.949 nan 8.310 nan 0.000 0.484 37 W N 0.176 121.539 121.300 0.105 0.000 2.739 37 W HA 0.652 5.312 4.660 -0.000 0.000 0.331 37 W C -1.588 174.959 176.519 0.046 0.000 1.049 37 W CA -0.481 56.974 57.345 0.184 0.000 1.234 37 W CB 1.232 30.799 29.460 0.178 0.000 1.404 37 W HN 0.621 nan 8.180 nan 0.000 0.477 38 Y N 1.491 122.024 120.300 0.388 0.000 2.429 38 Y HA 0.376 4.926 4.550 0.000 0.000 0.342 38 Y C 0.107 176.076 175.900 0.116 0.000 1.004 38 Y CA -1.313 56.936 58.100 0.249 0.000 1.075 38 Y CB 2.027 40.645 38.460 0.263 0.000 1.214 38 Y HN 0.307 nan 8.280 nan 0.000 0.455 39 Q N 2.967 122.782 119.800 0.024 0.000 2.307 39 Q HA 0.348 4.688 4.340 0.000 0.000 0.262 39 Q C -1.347 174.527 176.000 -0.210 0.000 0.961 39 Q CA -0.787 54.770 55.803 -0.411 0.000 0.882 39 Q CB 1.345 29.825 28.738 -0.429 0.000 1.264 39 Q HN 0.783 nan 8.270 nan 0.000 0.446 40 Q N 3.870 123.500 119.800 -0.283 0.000 2.394 40 Q HA 0.232 4.572 4.340 0.000 0.000 0.261 40 Q C -1.300 174.606 176.000 -0.157 0.000 1.023 40 Q CA -0.612 55.136 55.803 -0.091 0.000 0.720 40 Q CB 0.905 29.698 28.738 0.092 0.000 1.241 40 Q HN 0.692 nan 8.270 nan 0.000 0.483 41 H N 3.868 122.912 119.070 -0.043 0.000 2.629 41 H HA 0.193 4.749 4.556 0.000 0.000 0.357 41 H C -2.027 173.289 175.328 -0.020 0.000 1.121 41 H CA -1.293 54.737 56.048 -0.030 0.000 1.406 41 H CB 0.849 30.596 29.762 -0.024 0.000 1.456 41 H HN 0.546 nan 8.280 nan 0.000 0.579 42 P HA -0.124 nan 4.420 nan 0.000 0.261 42 P C 0.683 178.001 177.300 0.032 0.000 1.165 42 P CA 0.920 64.046 63.100 0.044 0.000 0.759 42 P CB 0.199 31.904 31.700 0.008 0.000 0.772 43 G N 2.006 110.816 108.800 0.018 0.000 2.233 43 G HA2 -0.283 3.678 3.960 0.000 0.000 0.270 43 G HA3 -0.283 3.678 3.960 0.000 0.000 0.270 43 G C 0.107 175.012 174.900 0.008 0.000 1.011 43 G CA 0.588 45.691 45.100 0.006 0.000 0.762 43 G HN 0.648 nan 8.290 nan 0.000 0.511 44 K N -0.716 119.698 120.400 0.024 0.000 2.395 44 K HA 0.785 5.105 4.320 0.000 0.000 0.245 44 K C 0.329 176.939 176.600 0.017 0.000 1.017 44 K CA -0.373 55.928 56.287 0.025 0.000 0.852 44 K CB 1.803 34.335 32.500 0.053 0.000 1.311 44 K HN 0.408 nan 8.250 nan 0.000 0.452 45 A N 1.738 124.566 122.820 0.014 0.000 2.322 45 A HA 0.464 4.784 4.320 0.000 0.000 0.269 45 A C -2.381 175.227 177.584 0.039 0.000 1.094 45 A CA -1.314 50.725 52.037 0.003 0.000 0.807 45 A CB -0.247 18.753 19.000 0.001 0.000 1.047 45 A HN 0.362 nan 8.150 nan 0.000 0.487 46 P HA 0.141 nan 4.420 nan 0.000 0.266 46 P C -0.627 176.806 177.300 0.222 0.000 1.195 46 P CA 0.187 63.373 63.100 0.143 0.000 0.768 46 P CB 0.406 32.171 31.700 0.107 0.000 0.838 47 K N 3.134 123.650 120.400 0.193 0.000 2.274 47 K HA 0.352 4.673 4.320 0.000 0.000 0.262 47 K C -0.845 175.757 176.600 0.003 0.000 0.961 47 K CA -0.985 55.362 56.287 0.100 0.000 0.833 47 K CB 0.684 33.201 32.500 0.028 0.000 1.102 47 K HN 0.244 nan 8.250 nan 0.000 0.436 48 L N 5.664 126.813 121.223 -0.124 0.000 2.477 48 L HA 0.051 4.391 4.340 0.000 0.000 0.272 48 L C 0.522 177.269 176.870 -0.204 0.000 1.157 48 L CA 0.544 55.124 54.840 -0.433 0.000 0.889 48 L CB 0.607 42.488 42.059 -0.297 0.000 1.158 48 L HN 0.875 nan 8.230 nan 0.000 0.473 49 M N 4.758 124.254 119.600 -0.173 0.000 2.858 49 M HA 0.289 4.769 4.480 0.000 0.000 0.255 49 M C -0.023 176.293 176.300 0.026 0.000 1.336 49 M CA 0.635 55.872 55.300 -0.104 0.000 1.220 49 M CB -0.210 32.303 32.600 -0.145 0.000 1.252 49 M HN 0.399 nan 8.290 nan 0.000 0.538 50 I N 0.174 120.823 120.570 0.131 0.000 2.582 50 I HA 0.343 4.513 4.170 0.000 0.000 0.292 50 I C -0.993 175.248 176.117 0.207 0.000 1.066 50 I CA -1.031 60.369 61.300 0.167 0.000 1.053 50 I CB 2.115 40.278 38.000 0.273 0.000 1.241 50 I HN 0.236 nan 8.210 nan 0.000 0.421 51 Y N 2.925 123.289 120.300 0.107 0.000 2.605 51 Y HA 0.741 5.292 4.550 0.001 0.000 0.343 51 Y C 0.782 176.761 175.900 0.132 0.000 1.036 51 Y CA -1.533 56.628 58.100 0.102 0.000 1.065 51 Y CB 1.260 39.755 38.460 0.058 0.000 1.288 51 Y HN 0.785 nan 8.280 nan 0.000 0.481 52 G N 1.049 110.052 108.800 0.338 0.000 2.395 52 G HA2 0.113 4.073 3.960 0.000 0.000 0.300 52 G HA3 0.113 4.073 3.960 0.000 0.000 0.300 52 G C 1.053 176.002 174.900 0.081 0.000 0.998 52 G CA 1.207 46.450 45.100 0.239 0.000 1.046 52 G HN 2.372 nan 8.290 nan 0.000 0.513 53 G N -0.982 107.889 108.800 0.119 0.000 3.078 53 G HA2 -0.166 3.794 3.960 0.000 0.000 0.227 53 G HA3 -0.166 3.794 3.960 0.000 0.000 0.227 53 G C 1.592 176.544 174.900 0.088 0.000 1.306 53 G CA 1.985 47.153 45.100 0.114 0.000 0.841 53 G HN 2.394 nan 8.290 nan 0.000 0.530 54 S N -0.226 115.462 115.700 -0.018 0.000 2.744 54 S HA 0.288 4.759 4.470 0.000 0.000 0.265 54 S C 0.252 174.762 174.600 -0.150 0.000 1.065 54 S CA 0.428 58.599 58.200 -0.048 0.000 1.191 54 S CB 0.272 63.454 63.200 -0.031 0.000 1.150 54 S HN 0.601 nan 8.310 nan 0.000 0.646 55 N N 2.608 121.099 118.700 -0.349 0.000 2.530 55 N HA 0.310 5.050 4.740 0.000 0.000 0.273 55 N C -0.527 174.647 175.510 -0.561 0.000 1.173 55 N CA -0.008 52.711 53.050 -0.551 0.000 0.967 55 N CB 0.665 38.561 38.487 -0.986 0.000 1.109 55 N HN 0.377 nan 8.380 nan 0.000 0.453 56 R N 1.419 121.788 120.500 -0.219 0.000 2.532 56 R HA 0.438 4.778 4.340 0.000 0.000 0.295 56 R C -2.202 174.212 176.300 0.190 0.000 0.968 56 R CA -1.499 54.597 56.100 -0.006 0.000 0.916 56 R CB 0.944 31.266 30.300 0.037 0.000 1.124 56 R HN 0.325 nan 8.270 nan 0.000 0.463 57 P HA -0.022 nan 4.420 nan 0.000 0.272 57 P C -0.635 176.744 177.300 0.133 0.000 1.230 57 P CA -0.291 62.957 63.100 0.247 0.000 0.788 57 P CB 0.595 32.371 31.700 0.127 0.000 0.949 58 S N 0.563 116.322 115.700 0.098 0.000 2.481 58 S HA 0.409 4.879 4.470 0.000 0.000 0.282 58 S C 1.194 175.822 174.600 0.046 0.000 1.243 58 S CA 0.282 58.521 58.200 0.066 0.000 1.078 58 S CB -0.677 62.552 63.200 0.049 0.000 0.916 58 S HN 0.952 nan 8.310 nan 0.000 0.495 59 G N 1.824 110.652 108.800 0.046 0.000 2.284 59 G HA2 -0.212 3.748 3.960 0.000 0.000 0.201 59 G HA3 -0.212 3.748 3.960 0.000 0.000 0.201 59 G C -0.048 174.876 174.900 0.041 0.000 0.998 59 G CA -0.279 44.844 45.100 0.038 0.000 0.651 59 G HN 1.040 nan 8.290 nan 0.000 0.489 60 V N 2.163 122.101 119.914 0.040 0.000 2.555 60 V HA 0.565 4.685 4.120 0.000 0.000 0.286 60 V C 1.379 177.529 176.094 0.093 0.000 1.044 60 V CA 0.422 62.740 62.300 0.029 0.000 1.026 60 V CB 1.496 33.311 31.823 -0.014 0.000 0.981 60 V HN 0.641 nan 8.190 nan 0.000 0.480 61 S N 3.597 119.391 115.700 0.157 0.000 2.596 61 S HA -0.037 4.433 4.470 0.000 0.000 0.298 61 S C 1.320 176.072 174.600 0.253 0.000 1.255 61 S CA -0.117 58.215 58.200 0.220 0.000 1.083 61 S CB -0.315 63.068 63.200 0.305 0.000 0.837 61 S HN 0.989 nan 8.310 nan 0.000 0.499 62 N N 4.954 123.737 118.700 0.139 0.000 2.627 62 N HA -0.057 4.683 4.740 0.000 0.000 0.196 62 N C 1.126 176.677 175.510 0.068 0.000 1.268 62 N CA 0.496 53.606 53.050 0.100 0.000 0.904 62 N CB -0.117 38.401 38.487 0.052 0.000 1.016 62 N HN 0.604 nan 8.380 nan 0.000 0.448 63 R N -0.907 119.636 120.500 0.072 0.000 2.236 63 R HA 0.095 4.435 4.340 0.000 0.000 0.208 63 R C -0.360 175.795 176.300 -0.241 0.000 1.036 63 R CA 0.346 56.383 56.100 -0.106 0.000 1.001 63 R CB -0.077 30.114 30.300 -0.183 0.000 0.896 63 R HN 0.250 nan 8.270 nan 0.000 0.464 64 F N 0.839 120.768 119.950 -0.035 0.000 2.408 64 F HA 0.180 4.707 4.527 0.000 0.000 0.344 64 F C 0.577 176.331 175.800 -0.077 0.000 1.112 64 F CA -0.492 57.471 58.000 -0.063 0.000 1.096 64 F CB 1.551 40.542 39.000 -0.015 0.000 1.129 64 F HN -0.149 nan 8.300 nan 0.000 0.486 65 S N 1.600 117.306 115.700 0.011 0.000 2.549 65 S HA 0.902 5.373 4.470 0.000 0.000 0.280 65 S C -0.674 173.874 174.600 -0.087 0.000 1.109 65 S CA -0.875 57.307 58.200 -0.030 0.000 0.905 65 S CB 1.805 64.970 63.200 -0.058 0.000 1.081 65 S HN 0.905 nan 8.310 nan 0.000 0.477 66 G N 0.259 109.031 108.800 -0.047 0.000 2.530 66 G HA2 0.620 4.580 3.960 0.000 0.000 0.316 66 G HA3 0.620 4.580 3.960 0.000 0.000 0.316 66 G C -0.881 174.028 174.900 0.015 0.000 1.298 66 G CA -0.621 44.461 45.100 -0.030 0.000 0.948 66 G HN 0.928 nan 8.290 nan 0.000 0.486 67 S N 0.823 116.543 115.700 0.033 0.000 2.638 67 S HA 0.841 5.311 4.470 0.000 0.000 0.302 67 S C -0.726 173.935 174.600 0.103 0.000 1.096 67 S CA -0.779 57.447 58.200 0.044 0.000 0.953 67 S CB 2.007 65.212 63.200 0.008 0.000 1.107 67 S HN 0.714 nan 8.310 nan 0.000 0.503 68 K N 0.890 121.336 120.400 0.076 0.000 2.542 68 K HA 0.564 4.884 4.320 0.000 0.000 0.259 68 K C -1.983 174.648 176.600 0.052 0.000 0.932 68 K CA -0.423 55.915 56.287 0.086 0.000 0.820 68 K CB 1.781 34.332 32.500 0.084 0.000 1.345 68 K HN 0.640 nan 8.250 nan 0.000 0.432 69 S N 2.366 118.097 115.700 0.052 0.000 2.570 69 S HA 0.590 5.061 4.470 0.000 0.000 0.286 69 S C -0.012 174.609 174.600 0.035 0.000 1.143 69 S CA 0.457 58.678 58.200 0.035 0.000 0.921 69 S CB 0.912 64.129 63.200 0.029 0.000 1.108 69 S HN 1.221 nan 8.310 nan 0.000 0.456 70 G N 4.626 113.441 108.800 0.026 0.000 2.594 70 G HA2 -0.318 3.642 3.960 0.000 0.000 0.297 70 G HA3 -0.318 3.642 3.960 0.000 0.000 0.297 70 G C 0.311 175.230 174.900 0.030 0.000 1.273 70 G CA 0.577 45.692 45.100 0.025 0.000 0.974 70 G HN 0.922 nan 8.290 nan 0.000 0.552 71 N N 1.292 120.011 118.700 0.032 0.000 2.313 71 N HA 0.310 5.051 4.740 0.000 0.000 0.207 71 N C 0.382 175.920 175.510 0.047 0.000 1.141 71 N CA 0.699 53.771 53.050 0.036 0.000 0.830 71 N CB 0.220 38.725 38.487 0.030 0.000 1.008 71 N HN 0.846 nan 8.380 nan 0.000 0.481 72 T N -2.484 112.105 114.554 0.059 0.000 2.906 72 T HA 0.746 5.096 4.350 0.000 0.000 0.295 72 T C -0.923 173.846 174.700 0.117 0.000 1.061 72 T CA -0.826 61.324 62.100 0.083 0.000 1.000 72 T CB 2.450 71.366 68.868 0.080 0.000 1.103 72 T HN -0.048 nan 8.240 nan 0.000 0.486 73 A N 1.681 124.610 122.820 0.182 0.000 2.356 73 A HA 0.864 5.185 4.320 0.000 0.000 0.323 73 A C -0.287 177.542 177.584 0.407 0.000 1.119 73 A CA -0.857 51.353 52.037 0.289 0.000 0.790 73 A CB 1.588 20.783 19.000 0.325 0.000 1.273 73 A HN 0.946 nan 8.150 nan 0.000 0.452 74 S N 0.234 116.124 115.700 0.317 0.000 2.571 74 S HA 0.568 5.038 4.470 0.000 0.000 0.284 74 S C -1.204 173.243 174.600 -0.255 0.000 1.128 74 S CA -0.390 57.859 58.200 0.083 0.000 0.970 74 S CB 1.367 64.573 63.200 0.011 0.000 1.039 74 S HN 0.831 nan 8.310 nan 0.000 0.485 75 L N 3.061 123.833 121.223 -0.751 0.000 2.322 75 L HA 0.723 5.063 4.340 0.000 0.000 0.281 75 L C -0.674 175.873 176.870 -0.539 0.000 1.014 75 L CA 0.353 54.593 54.840 -1.000 0.000 0.815 75 L CB 1.567 42.506 42.059 -1.866 0.000 1.247 75 L HN 0.631 nan 8.230 nan 0.000 0.421 76 T N 6.457 120.789 114.554 -0.371 0.000 2.812 76 T HA 0.585 4.935 4.350 0.000 0.000 0.282 76 T C -0.315 174.187 174.700 -0.330 0.000 0.990 76 T CA -0.124 61.801 62.100 -0.292 0.000 0.960 76 T CB 0.819 69.565 68.868 -0.203 0.000 0.948 76 T HN 0.413 nan 8.240 nan 0.000 0.438 77 I N 3.654 123.990 120.570 -0.389 0.000 2.355 77 I HA 0.389 4.559 4.170 0.000 0.000 0.288 77 I C 0.499 176.390 176.117 -0.378 0.000 0.999 77 I CA -0.578 60.393 61.300 -0.549 0.000 1.163 77 I CB 1.350 38.977 38.000 -0.621 0.000 1.316 77 I HN 0.634 nan 8.210 nan 0.000 0.454 78 S N 3.350 118.844 115.700 -0.344 0.000 2.621 78 S HA 0.756 5.226 4.470 0.000 0.000 0.302 78 S C 0.687 175.174 174.600 -0.188 0.000 1.093 78 S CA -0.095 57.974 58.200 -0.217 0.000 1.017 78 S CB 1.834 64.939 63.200 -0.160 0.000 1.077 78 S HN 1.113 nan 8.310 nan 0.000 0.517 79 G N 0.269 108.994 108.800 -0.125 0.000 2.221 79 G HA2 -0.207 3.754 3.960 0.000 0.000 0.265 79 G HA3 -0.207 3.754 3.960 0.000 0.000 0.265 79 G C -0.075 174.772 174.900 -0.089 0.000 1.041 79 G CA -0.062 44.984 45.100 -0.090 0.000 0.807 79 G HN 1.047 nan 8.290 nan 0.000 0.502 80 L N 0.074 121.234 121.223 -0.106 0.000 2.795 80 L HA 0.079 4.419 4.340 0.000 0.000 0.290 80 L C 0.834 177.683 176.870 -0.036 0.000 1.206 80 L CA 1.117 55.905 54.840 -0.087 0.000 0.919 80 L CB -0.064 41.948 42.059 -0.078 0.000 1.227 80 L HN 0.600 nan 8.230 nan 0.000 0.483 81 Q N 3.203 122.999 119.800 -0.006 0.000 2.351 81 Q HA 0.589 4.929 4.340 0.000 0.000 0.273 81 Q C 0.905 176.941 176.000 0.060 0.000 1.077 81 Q CA -0.288 55.532 55.803 0.028 0.000 0.843 81 Q CB 1.336 30.101 28.738 0.045 0.000 1.367 81 Q HN 0.701 nan 8.270 nan 0.000 0.449 82 A N 1.232 124.088 122.820 0.060 0.000 1.908 82 A HA -0.271 4.050 4.320 0.000 0.000 0.218 82 A C 1.856 179.519 177.584 0.131 0.000 1.181 82 A CA 2.155 54.242 52.037 0.082 0.000 0.627 82 A CB -0.695 18.340 19.000 0.059 0.000 0.818 82 A HN 0.922 nan 8.150 nan 0.000 0.445 83 E N -0.051 120.229 120.200 0.134 0.000 2.118 83 E HA -0.271 4.079 4.350 0.000 0.000 0.195 83 E C 0.715 177.521 176.600 0.343 0.000 0.992 83 E CA 1.392 57.910 56.400 0.196 0.000 0.804 83 E CB -0.746 29.041 29.700 0.145 0.000 0.741 83 E HN 0.542 nan 8.360 nan 0.000 0.458 84 D N 1.558 122.129 120.400 0.285 0.000 2.357 84 D HA -0.141 4.499 4.640 0.000 0.000 0.216 84 D C 0.286 176.789 176.300 0.338 0.000 0.973 84 D CA 0.751 54.962 54.000 0.351 0.000 0.912 84 D CB -0.272 40.650 40.800 0.203 0.000 0.900 84 D HN 0.435 nan 8.370 nan 0.000 0.501 85 E N 0.222 120.584 120.200 0.269 0.000 2.328 85 E HA 0.305 4.655 4.350 0.000 0.000 0.265 85 E C -0.516 176.168 176.600 0.139 0.000 1.057 85 E CA -0.294 56.239 56.400 0.221 0.000 0.916 85 E CB 0.347 30.165 29.700 0.196 0.000 0.993 85 E HN 0.134 nan 8.360 nan 0.000 0.446 86 A N 4.374 127.260 122.820 0.110 0.000 2.415 86 A HA 0.234 4.554 4.320 0.000 0.000 0.294 86 A C -1.678 175.891 177.584 -0.025 0.000 1.019 86 A CA -0.983 50.990 52.037 -0.107 0.000 0.603 86 A CB 0.602 19.237 19.000 -0.609 0.000 1.382 86 A HN 0.600 nan 8.150 nan 0.000 0.483 87 D N 0.141 120.455 120.400 -0.144 0.000 2.256 87 D HA 0.582 5.222 4.640 0.000 0.000 0.250 87 D C -1.214 174.898 176.300 -0.313 0.000 1.093 87 D CA 1.008 54.925 54.000 -0.137 0.000 0.882 87 D CB 0.448 41.153 40.800 -0.157 0.000 1.185 87 D HN 0.342 nan 8.370 nan 0.000 0.437 88 Y N 1.140 121.316 120.300 -0.207 0.000 2.364 88 Y HA 0.440 4.990 4.550 0.000 0.000 0.340 88 Y C -0.724 175.083 175.900 -0.156 0.000 0.975 88 Y CA -0.810 57.279 58.100 -0.018 0.000 1.089 88 Y CB 1.041 39.605 38.460 0.173 0.000 1.192 88 Y HN 0.310 nan 8.280 nan 0.000 0.454 89 Y N 1.500 122.035 120.300 0.392 0.000 2.446 89 Y HA 0.583 5.133 4.550 0.000 0.000 0.345 89 Y C 0.015 176.011 175.900 0.161 0.000 0.984 89 Y CA -1.416 56.846 58.100 0.270 0.000 1.058 89 Y CB 1.488 40.081 38.460 0.221 0.000 1.220 89 Y HN 0.726 nan 8.280 nan 0.000 0.455 90 c N 1.958 120.554 118.600 -0.007 0.000 2.397 90 c HA 0.922 5.493 4.570 0.000 0.000 0.343 90 c C -0.356 173.564 174.090 -0.284 0.000 1.188 90 c CA -1.101 54.893 56.329 -0.559 0.000 1.992 90 c CB 1.359 43.230 42.510 -1.065 0.000 2.358 90 c HN 1.007 nan 8.230 nan 0.000 0.518 91 R N 1.331 121.611 120.500 -0.368 0.000 2.686 91 R HA 0.684 5.024 4.340 0.000 0.000 0.283 91 R C -1.014 175.068 176.300 -0.363 0.000 0.978 91 R CA 0.104 55.900 56.100 -0.507 0.000 0.897 91 R CB 2.065 32.004 30.300 -0.603 0.000 1.192 91 R HN 0.960 nan 8.270 nan 0.000 0.457 92 S N 2.818 118.258 115.700 -0.433 0.000 2.542 92 S HA 0.619 5.089 4.470 0.000 0.000 0.293 92 S C -1.838 172.571 174.600 -0.319 0.000 1.089 92 S CA -0.593 57.480 58.200 -0.213 0.000 0.961 92 S CB 0.812 63.947 63.200 -0.107 0.000 1.062 92 S HN 0.530 nan 8.310 nan 0.000 0.483 93 W N 3.107 124.410 121.300 0.004 0.000 2.656 93 W HA 0.324 4.984 4.660 -0.000 0.000 0.327 93 W C -0.399 176.211 176.519 0.151 0.000 1.041 93 W CA -0.640 56.711 57.345 0.010 0.000 1.229 93 W CB 1.153 30.567 29.460 -0.076 0.000 1.397 93 W HN 0.749 nan 8.180 nan 0.000 0.479 94 D N 0.695 121.365 120.400 0.450 0.000 2.362 94 D HA -0.009 4.632 4.640 0.000 0.000 0.238 94 D C 1.076 177.598 176.300 0.371 0.000 1.212 94 D CA -0.039 54.174 54.000 0.356 0.000 0.902 94 D CB 0.755 41.740 40.800 0.309 0.000 1.180 94 D HN 0.245 nan 8.370 nan 0.000 0.445 95 S N 0.467 116.341 115.700 0.289 0.000 2.402 95 S HA -0.215 4.255 4.470 0.000 0.000 0.233 95 S C 1.293 176.040 174.600 0.245 0.000 1.030 95 S CA 1.451 59.826 58.200 0.292 0.000 1.003 95 S CB -0.422 62.874 63.200 0.162 0.000 0.813 95 S HN 0.540 nan 8.310 nan 0.000 0.477 96 N N 0.447 119.251 118.700 0.172 0.000 2.424 96 N HA 0.259 4.999 4.740 0.000 0.000 0.178 96 N C 0.092 175.628 175.510 0.043 0.000 1.060 96 N CA 0.088 53.199 53.050 0.101 0.000 0.901 96 N CB -0.174 38.368 38.487 0.092 0.000 0.979 96 N HN 0.204 nan 8.380 nan 0.000 0.451 97 L N 0.139 121.404 121.223 0.069 0.000 3.598 97 L HA -0.228 4.113 4.340 0.000 0.000 0.422 97 L C 0.088 176.991 176.870 0.054 0.000 1.262 97 L CA 0.400 55.178 54.840 -0.102 0.000 0.889 97 L CB -2.399 39.391 42.059 -0.449 0.000 1.857 97 L HN 0.286 nan 8.230 nan 0.000 0.858 98 S N -1.811 114.052 115.700 0.272 0.000 2.733 98 S HA 0.290 4.760 4.470 0.000 0.000 0.247 98 S C -0.345 174.484 174.600 0.381 0.000 1.043 98 S CA -0.125 58.231 58.200 0.261 0.000 1.066 98 S CB 0.653 63.950 63.200 0.161 0.000 1.045 98 S HN 0.495 nan 8.310 nan 0.000 0.586 99 Y N 0.959 121.444 120.300 0.308 0.000 2.333 99 Y HA 0.633 5.183 4.550 0.000 0.000 0.319 99 Y C -1.212 174.604 175.900 -0.140 0.000 1.200 99 Y CA -0.628 57.523 58.100 0.085 0.000 1.084 99 Y CB 1.145 39.628 38.460 0.038 0.000 1.268 99 Y HN 0.105 nan 8.280 nan 0.000 0.422 100 S N 4.469 119.418 115.700 -1.251 0.000 2.607 100 S HA 0.905 5.375 4.470 0.000 0.000 0.303 100 S C -1.978 171.805 174.600 -1.362 0.000 1.086 100 S CA -0.443 56.794 58.200 -1.606 0.000 0.995 100 S CB 1.635 63.334 63.200 -2.502 0.000 1.084 100 S HN 1.028 nan 8.310 nan 0.000 0.507 101 V N 4.036 123.361 119.914 -0.981 0.000 2.777 101 V HA 0.620 4.741 4.120 0.000 0.000 0.306 101 V C -1.769 174.036 176.094 -0.482 0.000 1.112 101 V CA -0.668 61.289 62.300 -0.572 0.000 0.917 101 V CB 1.467 33.121 31.823 -0.282 0.000 1.018 101 V HN 0.887 nan 8.190 nan 0.000 0.426 102 F N 3.598 123.370 119.950 -0.297 0.000 2.380 102 F HA 0.800 5.328 4.527 0.001 0.000 0.321 102 F C 1.235 176.975 175.800 -0.100 0.000 1.103 102 F CA 0.559 58.428 58.000 -0.219 0.000 1.067 102 F CB 1.289 40.126 39.000 -0.271 0.000 1.265 102 F HN 0.631 nan 8.300 nan 0.000 0.517 103 G N -0.324 108.593 108.800 0.194 0.000 2.547 103 G HA2 0.399 4.360 3.960 0.000 0.000 0.291 103 G HA3 0.399 4.360 3.960 0.000 0.000 0.291 103 G C 0.909 175.957 174.900 0.247 0.000 1.211 103 G CA -0.325 44.866 45.100 0.152 0.000 0.950 103 G HN 0.895 nan 8.290 nan 0.000 0.504 104 G N -1.454 107.449 108.800 0.173 0.000 2.598 104 G HA2 0.453 4.413 3.960 0.000 0.000 0.215 104 G HA3 0.453 4.413 3.960 0.000 0.000 0.215 104 G C 0.999 176.029 174.900 0.216 0.000 1.131 104 G CA 0.991 46.197 45.100 0.176 0.000 0.785 104 G HN 1.986 nan 8.290 nan 0.000 0.539 105 G N -1.831 107.043 108.800 0.124 0.000 2.719 105 G HA2 0.143 4.104 3.960 0.000 0.000 0.686 105 G HA3 0.143 4.104 3.960 0.000 0.000 0.686 105 G C -0.577 174.239 174.900 -0.140 0.000 1.201 105 G CA -0.332 44.566 45.100 -0.337 0.000 0.768 105 G HN 0.619 nan 8.290 nan 0.000 0.629 106 T N 2.901 117.377 114.554 -0.131 0.000 2.881 106 T HA 0.468 4.818 4.350 0.000 0.000 0.291 106 T C 0.036 174.757 174.700 0.034 0.000 0.990 106 T CA -0.716 61.390 62.100 0.011 0.000 0.976 106 T CB 1.616 70.540 68.868 0.092 0.000 0.970 106 T HN 0.577 nan 8.240 nan 0.000 0.438 107 K N 4.256 124.676 120.400 0.033 0.000 2.262 107 K HA 0.270 4.590 4.320 0.000 0.000 0.288 107 K C -0.304 176.347 176.600 0.085 0.000 1.090 107 K CA -0.406 55.917 56.287 0.060 0.000 0.918 107 K CB -0.167 32.362 32.500 0.048 0.000 1.139 107 K HN 0.649 nan 8.250 nan 0.000 0.462 108 L N 3.686 124.991 121.223 0.136 0.000 2.350 108 L HA 0.366 4.706 4.340 0.000 0.000 0.275 108 L C -0.208 176.731 176.870 0.114 0.000 1.099 108 L CA -0.048 54.852 54.840 0.100 0.000 0.808 108 L CB 1.227 43.337 42.059 0.085 0.000 1.149 108 L HN 0.667 nan 8.230 nan 0.000 0.442 109 T N 3.116 117.724 114.554 0.089 0.000 3.011 109 T HA 0.412 4.763 4.350 0.000 0.000 0.303 109 T C -0.806 173.954 174.700 0.100 0.000 0.997 109 T CA -0.607 61.561 62.100 0.114 0.000 1.007 109 T CB 1.283 70.221 68.868 0.116 0.000 1.017 109 T HN 0.318 nan 8.240 nan 0.000 0.443 110 V N 6.483 126.468 119.914 0.117 0.000 2.408 110 V HA 0.342 4.462 4.120 0.000 0.000 0.267 110 V C 0.782 176.933 176.094 0.096 0.000 1.047 110 V CA -0.507 61.844 62.300 0.087 0.000 0.937 110 V CB 0.365 32.237 31.823 0.082 0.000 0.999 110 V HN 0.830 nan 8.190 nan 0.000 0.472 111 L N 3.587 124.849 121.223 0.064 0.000 2.479 111 L HA 0.534 4.874 4.340 0.000 0.000 0.248 111 L C 1.365 178.249 176.870 0.024 0.000 1.205 111 L CA 0.334 55.209 54.840 0.058 0.000 0.817 111 L CB 0.183 42.267 42.059 0.041 0.000 1.162 111 L HN 0.876 nan 8.230 nan 0.000 0.486 112 G N 1.060 109.866 108.800 0.010 0.000 2.333 112 G HA2 -0.276 3.684 3.960 0.000 0.000 0.296 112 G HA3 -0.276 3.684 3.960 0.000 0.000 0.296 112 G C -0.276 174.588 174.900 -0.060 0.000 1.059 112 G CA 0.040 45.128 45.100 -0.020 0.000 1.050 112 G HN 0.596 nan 8.290 nan 0.000 0.508 113 Q N 0.348 120.074 119.800 -0.123 0.000 2.333 113 Q HA 0.520 4.860 4.340 0.000 0.000 0.268 113 Q C -1.850 173.925 176.000 -0.375 0.000 1.007 113 Q CA -2.069 53.567 55.803 -0.278 0.000 0.810 113 Q CB 2.038 30.524 28.738 -0.420 0.000 1.264 113 Q HN 0.316 nan 8.270 nan 0.000 0.452 114 P HA -0.087 nan 4.420 nan 0.000 0.261 114 P C -1.057 176.133 177.300 -0.183 0.000 1.183 114 P CA 0.267 63.267 63.100 -0.166 0.000 0.761 114 P CB 0.537 32.179 31.700 -0.097 0.000 0.785 115 K N 2.476 122.848 120.400 -0.047 0.000 2.298 115 K HA 0.508 4.828 4.320 0.000 0.000 0.280 115 K C -0.614 176.080 176.600 0.157 0.000 1.032 115 K CA -0.476 55.872 56.287 0.102 0.000 0.958 115 K CB 0.430 33.005 32.500 0.124 0.000 0.978 115 K HN 0.568 nan 8.250 nan 0.000 0.472 116 A N 2.930 125.919 122.820 0.282 0.000 2.365 116 A HA 0.736 5.056 4.320 0.000 0.000 0.318 116 A C -1.055 176.723 177.584 0.323 0.000 1.091 116 A CA -0.819 51.366 52.037 0.247 0.000 0.763 116 A CB 1.594 20.721 19.000 0.213 0.000 1.248 116 A HN 0.842 nan 8.150 nan 0.000 0.442 117 A N 2.922 125.878 122.820 0.226 0.000 2.304 117 A HA 0.781 5.102 4.320 0.000 0.000 0.301 117 A C -2.366 175.285 177.584 0.113 0.000 1.132 117 A CA -1.708 50.449 52.037 0.201 0.000 0.819 117 A CB -0.129 18.959 19.000 0.147 0.000 1.094 117 A HN 0.639 nan 8.150 nan 0.000 0.492 118 P HA 0.044 nan 4.420 nan 0.000 0.266 118 P C -0.306 177.019 177.300 0.042 0.000 1.195 118 P CA 0.189 63.295 63.100 0.010 0.000 0.768 118 P CB 0.878 32.411 31.700 -0.277 0.000 0.838 119 S N 2.150 117.900 115.700 0.083 0.000 2.474 119 S HA 0.337 4.808 4.470 0.000 0.000 0.320 119 S C -0.139 174.473 174.600 0.020 0.000 1.067 119 S CA -0.641 57.584 58.200 0.042 0.000 1.127 119 S CB -0.280 62.951 63.200 0.051 0.000 0.971 119 S HN 0.157 nan 8.310 nan 0.000 0.472 120 V N 4.399 124.299 119.914 -0.023 0.000 2.785 120 V HA 0.611 4.731 4.120 0.000 0.000 0.300 120 V C 0.323 176.373 176.094 -0.074 0.000 1.062 120 V CA -0.391 61.876 62.300 -0.055 0.000 1.029 120 V CB 1.795 33.559 31.823 -0.098 0.000 1.024 120 V HN 0.808 nan 8.190 nan 0.000 0.477 121 T N 4.555 119.054 114.554 -0.093 0.000 3.237 121 T HA 0.445 4.795 4.350 0.000 0.000 0.319 121 T C -0.994 173.594 174.700 -0.187 0.000 1.037 121 T CA -0.310 61.694 62.100 -0.159 0.000 1.048 121 T CB 1.198 69.993 68.868 -0.123 0.000 1.081 121 T HN 0.512 nan 8.240 nan 0.000 0.455 122 L N 3.707 124.772 121.223 -0.263 0.000 2.333 122 L HA 0.725 5.065 4.340 0.000 0.000 0.280 122 L C -1.491 175.227 176.870 -0.253 0.000 1.004 122 L CA -0.878 53.862 54.840 -0.166 0.000 0.820 122 L CB 0.922 42.916 42.059 -0.107 0.000 1.247 122 L HN 0.577 nan 8.230 nan 0.000 0.416 123 F N 5.480 125.436 119.950 0.011 0.000 2.469 123 F HA 0.577 5.104 4.527 0.000 0.000 0.332 123 F C -1.907 173.885 175.800 -0.012 0.000 1.103 123 F CA -1.838 56.164 58.000 0.004 0.000 0.979 123 F CB 1.633 40.623 39.000 -0.017 0.000 1.137 123 F HN 0.318 nan 8.300 nan 0.000 0.463 124 P HA 0.294 nan 4.420 nan 0.000 0.281 124 P C -2.806 174.375 177.300 -0.199 0.000 1.264 124 P CA -2.109 60.977 63.100 -0.024 0.000 0.824 124 P CB 0.637 32.424 31.700 0.146 0.000 1.092 125 P HA -0.003 nan 4.420 nan 0.000 0.263 125 P C 0.420 177.551 177.300 -0.281 0.000 1.195 125 P CA 0.523 63.322 63.100 -0.501 0.000 0.762 125 P CB 0.012 31.210 31.700 -0.837 0.000 0.799 126 S N 1.660 117.275 115.700 -0.141 0.000 2.579 126 S HA 0.043 4.513 4.470 0.000 0.000 0.275 126 S C 1.560 176.143 174.600 -0.029 0.000 1.345 126 S CA 0.204 58.370 58.200 -0.056 0.000 1.031 126 S CB 0.429 63.600 63.200 -0.048 0.000 0.892 126 S HN 0.498 nan 8.310 nan 0.000 0.529 127 S N 1.142 116.856 115.700 0.023 0.000 2.353 127 S HA -0.255 4.215 4.470 0.000 0.000 0.222 127 S C 1.669 176.285 174.600 0.028 0.000 1.035 127 S CA 1.248 59.480 58.200 0.052 0.000 1.025 127 S CB -1.115 62.123 63.200 0.063 0.000 0.902 127 S HN 0.886 nan 8.310 nan 0.000 0.440 128 E N 1.350 121.557 120.200 0.012 0.000 2.065 128 E HA -0.296 4.054 4.350 0.000 0.000 0.201 128 E C 2.259 178.856 176.600 -0.006 0.000 1.016 128 E CA 1.724 58.126 56.400 0.003 0.000 0.818 128 E CB -0.286 29.410 29.700 -0.006 0.000 0.749 128 E HN 0.790 nan 8.360 nan 0.000 0.453 129 E N 0.093 120.280 120.200 -0.023 0.000 2.051 129 E HA -0.207 4.143 4.350 0.000 0.000 0.192 129 E C 2.350 178.937 176.600 -0.021 0.000 0.991 129 E CA 0.975 57.355 56.400 -0.034 0.000 0.799 129 E CB -0.099 29.563 29.700 -0.063 0.000 0.748 129 E HN 0.305 nan 8.360 nan 0.000 0.449 130 L N 0.631 121.847 121.223 -0.012 0.000 2.013 130 L HA -0.282 4.058 4.340 0.000 0.000 0.212 130 L C 2.744 179.638 176.870 0.040 0.000 1.073 130 L CA 1.732 56.589 54.840 0.029 0.000 0.753 130 L CB -0.466 41.646 42.059 0.088 0.000 0.890 130 L HN 0.230 nan 8.230 nan 0.000 0.432 131 Q N -0.397 119.425 119.800 0.036 0.000 2.181 131 Q HA -0.155 4.185 4.340 0.000 0.000 0.205 131 Q C 1.735 177.747 176.000 0.019 0.000 0.980 131 Q CA 1.348 57.170 55.803 0.032 0.000 0.862 131 Q CB -0.257 28.497 28.738 0.027 0.000 0.905 131 Q HN 0.552 nan 8.270 nan 0.000 0.429 132 A N 1.077 123.902 122.820 0.009 0.000 2.412 132 A HA 0.033 4.353 4.320 0.000 0.000 0.253 132 A C -0.157 177.428 177.584 0.000 0.000 1.334 132 A CA -0.255 51.782 52.037 0.001 0.000 0.929 132 A CB -0.227 18.768 19.000 -0.009 0.000 0.983 132 A HN 0.367 nan 8.150 nan 0.000 0.508 133 N N -0.350 118.357 118.700 0.012 0.000 2.681 133 N HA -0.152 4.588 4.740 0.000 0.000 0.250 133 N C -0.474 175.039 175.510 0.005 0.000 1.133 133 N CA 1.623 54.682 53.050 0.016 0.000 0.732 133 N CB -0.958 37.536 38.487 0.012 0.000 1.107 133 N HN 0.698 nan 8.380 nan 0.000 0.559 134 K N -0.110 120.285 120.400 -0.008 0.000 2.385 134 K HA 0.819 5.139 4.320 0.000 0.000 0.248 134 K C -0.584 175.984 176.600 -0.053 0.000 0.955 134 K CA -0.636 55.633 56.287 -0.031 0.000 0.816 134 K CB 2.705 35.179 32.500 -0.043 0.000 1.250 134 K HN 0.070 nan 8.250 nan 0.000 0.434 135 A N 1.206 123.974 122.820 -0.087 0.000 2.414 135 A HA 0.560 4.881 4.320 0.000 0.000 0.286 135 A C -1.065 176.392 177.584 -0.211 0.000 1.073 135 A CA -0.589 51.346 52.037 -0.170 0.000 0.727 135 A CB 1.181 20.100 19.000 -0.134 0.000 1.215 135 A HN 0.519 nan 8.150 nan 0.000 0.430 136 T N 3.084 117.498 114.554 -0.232 0.000 2.840 136 T HA 0.504 4.854 4.350 0.000 0.000 0.287 136 T C -0.793 173.789 174.700 -0.197 0.000 0.991 136 T CA -0.374 61.614 62.100 -0.187 0.000 0.964 136 T CB 0.891 69.711 68.868 -0.080 0.000 0.954 136 T HN 0.379 nan 8.240 nan 0.000 0.438 137 L N 3.731 124.815 121.223 -0.231 0.000 2.312 137 L HA 0.583 4.923 4.340 0.000 0.000 0.281 137 L C -0.360 176.516 176.870 0.010 0.000 1.070 137 L CA -0.388 54.386 54.840 -0.110 0.000 0.805 137 L CB 1.441 43.432 42.059 -0.114 0.000 1.174 137 L HN 0.465 nan 8.230 nan 0.000 0.434 138 V N 2.534 122.513 119.914 0.108 0.000 2.407 138 V HA 0.308 4.428 4.120 0.000 0.000 0.291 138 V C -0.440 175.713 176.094 0.098 0.000 1.018 138 V CA -0.662 61.620 62.300 -0.030 0.000 0.842 138 V CB 1.572 33.373 31.823 -0.036 0.000 0.996 138 V HN 0.844 nan 8.190 nan 0.000 0.426 139 c N 7.744 126.370 118.600 0.045 0.000 2.258 139 c HA 0.580 5.150 4.570 0.000 0.000 0.321 139 c C -0.380 173.680 174.090 -0.050 0.000 1.168 139 c CA -0.593 55.728 56.329 -0.014 0.000 1.531 139 c CB -0.671 41.743 42.510 -0.160 0.000 2.095 139 c HN 0.711 nan 8.230 nan 0.000 0.449 140 L N 7.745 128.967 121.223 -0.001 0.000 2.268 140 L HA 0.450 4.790 4.340 0.000 0.000 0.289 140 L C 0.305 177.199 176.870 0.039 0.000 1.064 140 L CA 0.038 54.897 54.840 0.031 0.000 0.824 140 L CB 0.435 42.547 42.059 0.088 0.000 1.202 140 L HN 0.583 nan 8.230 nan 0.000 0.433 141 I N 2.488 123.099 120.570 0.068 0.000 2.352 141 I HA 0.255 4.425 4.170 0.000 0.000 0.290 141 I C 0.537 176.774 176.117 0.200 0.000 1.036 141 I CA 0.245 61.616 61.300 0.119 0.000 1.336 141 I CB 0.929 39.013 38.000 0.139 0.000 1.407 141 I HN 0.565 nan 8.210 nan 0.000 0.497 142 S N 3.135 118.946 115.700 0.185 0.000 2.600 142 S HA 0.269 4.740 4.470 0.000 0.000 0.300 142 S C -0.861 173.820 174.600 0.136 0.000 1.087 142 S CA -0.849 57.429 58.200 0.130 0.000 0.965 142 S CB 1.528 64.769 63.200 0.070 0.000 1.089 142 S HN 0.899 nan 8.310 nan 0.000 0.496 143 D N 0.713 121.104 120.400 -0.016 0.000 3.350 143 D HA -0.206 4.434 4.640 0.000 0.000 0.192 143 D C -0.247 176.077 176.300 0.039 0.000 1.258 143 D CA 0.817 54.780 54.000 -0.062 0.000 0.762 143 D CB -1.618 39.176 40.800 -0.010 0.000 0.888 143 D HN 0.329 nan 8.370 nan 0.000 0.415 144 F N -1.366 118.619 119.950 0.058 0.000 2.661 144 F HA 0.857 5.385 4.527 0.000 0.000 0.347 144 F C -0.964 174.963 175.800 0.212 0.000 1.086 144 F CA -1.973 56.045 58.000 0.030 0.000 1.016 144 F CB 1.239 40.090 39.000 -0.248 0.000 1.368 144 F HN 0.066 nan 8.300 nan 0.000 0.505 145 Y N 1.534 122.085 120.300 0.419 0.000 2.357 145 Y HA 0.428 4.978 4.550 0.000 0.000 0.319 145 Y C -3.074 173.086 175.900 0.434 0.000 1.225 145 Y CA -2.569 55.761 58.100 0.384 0.000 1.095 145 Y CB 1.810 40.420 38.460 0.251 0.000 1.302 145 Y HN 0.517 nan 8.280 nan 0.000 0.429 146 P HA 0.234 nan 4.420 nan 0.000 0.289 146 P C 0.271 177.562 177.300 -0.015 0.000 1.299 146 P CA -0.012 63.064 63.100 -0.040 0.000 0.766 146 P CB 1.009 32.706 31.700 -0.006 0.000 1.226 147 G N -0.939 107.444 108.800 -0.694 0.000 3.414 147 G HA2 0.285 4.245 3.960 0.000 0.000 0.258 147 G HA3 0.285 4.245 3.960 0.000 0.000 0.258 147 G C 0.621 175.451 174.900 -0.117 0.000 1.348 147 G CA -0.114 44.634 45.100 -0.587 0.000 1.319 147 G HN 0.623 nan 8.290 nan 0.000 0.555 148 A N 0.691 123.533 122.820 0.036 0.000 3.245 148 A HA 0.566 4.886 4.320 0.000 0.000 0.282 148 A C 0.314 177.935 177.584 0.062 0.000 1.417 148 A CA -0.409 51.647 52.037 0.032 0.000 1.149 148 A CB -0.243 18.766 19.000 0.015 0.000 1.155 148 A HN 0.787 nan 8.150 nan 0.000 0.602 149 V N -1.328 118.550 119.914 -0.060 0.000 2.667 149 V HA 0.908 5.028 4.120 0.000 0.000 0.308 149 V C -0.152 175.889 176.094 -0.089 0.000 1.048 149 V CA -0.179 62.024 62.300 -0.162 0.000 0.928 149 V CB 1.584 33.074 31.823 -0.554 0.000 1.004 149 V HN 0.492 nan 8.190 nan 0.000 0.444 150 T N 2.857 117.363 114.554 -0.079 0.000 2.841 150 T HA 0.683 5.033 4.350 0.000 0.000 0.285 150 T C -0.848 173.817 174.700 -0.058 0.000 0.991 150 T CA -0.376 61.698 62.100 -0.043 0.000 0.966 150 T CB 1.307 70.159 68.868 -0.026 0.000 0.962 150 T HN 0.843 nan 8.240 nan 0.000 0.438 151 V N 3.693 123.591 119.914 -0.028 0.000 2.612 151 V HA 0.910 5.030 4.120 0.000 0.000 0.301 151 V C 0.258 176.351 176.094 -0.002 0.000 1.046 151 V CA -0.648 61.620 62.300 -0.054 0.000 0.946 151 V CB 1.426 33.242 31.823 -0.011 0.000 1.003 151 V HN 1.213 nan 8.190 nan 0.000 0.459 152 A N 3.751 126.528 122.820 -0.071 0.000 2.437 152 A HA 0.718 5.038 4.320 0.000 0.000 0.293 152 A C -1.721 175.850 177.584 -0.021 0.000 1.038 152 A CA -0.562 51.494 52.037 0.032 0.000 0.708 152 A CB 0.814 19.823 19.000 0.016 0.000 1.251 152 A HN 0.726 nan 8.150 nan 0.000 0.409 153 W N 1.880 123.194 121.300 0.024 0.000 2.512 153 W HA 0.666 5.327 4.660 0.000 0.000 0.335 153 W C 0.346 176.904 176.519 0.064 0.000 1.088 153 W CA -0.153 57.218 57.345 0.043 0.000 1.236 153 W CB 1.567 31.049 29.460 0.036 0.000 1.307 153 W HN 0.574 nan 8.180 nan 0.000 0.567 154 K N 1.628 122.216 120.400 0.314 0.000 2.395 154 K HA 0.842 5.163 4.320 0.000 0.000 0.247 154 K C -1.047 175.701 176.600 0.246 0.000 0.973 154 K CA -1.257 55.157 56.287 0.211 0.000 0.828 154 K CB 2.197 34.758 32.500 0.103 0.000 1.272 154 K HN 0.416 nan 8.250 nan 0.000 0.439 155 A N 2.031 124.892 122.820 0.070 0.000 2.323 155 A HA 0.435 4.756 4.320 0.000 0.000 0.305 155 A C -0.513 176.943 177.584 -0.214 0.000 1.275 155 A CA -0.301 51.574 52.037 -0.270 0.000 0.804 155 A CB 0.064 18.841 19.000 -0.370 0.000 1.152 155 A HN 0.918 nan 8.150 nan 0.000 0.487 156 D N 0.936 121.207 120.400 -0.216 0.000 2.527 156 D HA -0.299 4.341 4.640 0.000 0.000 0.160 156 D C 0.972 177.259 176.300 -0.021 0.000 1.646 156 D CA 3.525 57.482 54.000 -0.072 0.000 1.652 156 D CB -0.876 39.937 40.800 0.020 0.000 1.337 156 D HN 1.508 nan 8.370 nan 0.000 0.432 157 S N -3.928 111.769 115.700 -0.006 0.000 4.435 157 S HA 0.012 4.482 4.470 0.000 0.000 0.064 157 S C -0.156 174.459 174.600 0.025 0.000 0.851 157 S CA 0.219 58.425 58.200 0.011 0.000 1.082 157 S CB -1.086 62.118 63.200 0.008 0.000 0.589 157 S HN 0.760 nan 8.310 nan 0.000 0.782 158 S N 1.584 117.304 115.700 0.033 0.000 2.449 158 S HA 0.750 5.220 4.470 0.000 0.000 0.310 158 S C -3.176 171.465 174.600 0.068 0.000 1.096 158 S CA -1.522 56.707 58.200 0.048 0.000 1.095 158 S CB 0.983 64.217 63.200 0.056 0.000 1.007 158 S HN 0.023 nan 8.310 nan 0.000 0.474 159 P HA -0.032 nan 4.420 nan 0.000 0.235 159 P C 0.250 177.613 177.300 0.105 0.000 1.080 159 P CA 0.297 63.451 63.100 0.090 0.000 1.096 159 P CB 0.064 31.805 31.700 0.068 0.000 1.085 160 V N 4.036 124.036 119.914 0.144 0.000 3.299 160 V HA -0.001 4.119 4.120 0.000 0.000 0.369 160 V C 0.965 177.125 176.094 0.110 0.000 1.245 160 V CA -0.273 62.108 62.300 0.135 0.000 1.459 160 V CB -1.419 30.518 31.823 0.190 0.000 1.203 160 V HN 0.249 nan 8.190 nan 0.000 0.451 161 K N 2.765 123.226 120.400 0.102 0.000 2.527 161 K HA 0.364 4.684 4.320 0.000 0.000 0.278 161 K C 0.160 176.789 176.600 0.049 0.000 0.981 161 K CA 1.271 57.609 56.287 0.085 0.000 1.009 161 K CB -0.078 32.465 32.500 0.071 0.000 0.895 161 K HN 1.380 nan 8.250 nan 0.000 0.493 162 A N 2.783 125.622 122.820 0.032 0.000 2.429 162 A HA 0.316 4.636 4.320 0.000 0.000 0.684 162 A C 0.815 178.381 177.584 -0.029 0.000 0.143 162 A CA 0.770 52.809 52.037 0.004 0.000 0.046 162 A CB -1.799 17.209 19.000 0.013 0.000 3.961 162 A HN 1.933 nan 8.150 nan 0.000 0.546 163 G N -0.341 108.420 108.800 -0.065 0.000 2.227 163 G HA2 0.348 4.309 3.960 0.000 0.000 0.168 163 G HA3 0.348 4.309 3.960 0.000 0.000 0.168 163 G C 1.116 175.898 174.900 -0.198 0.000 1.006 163 G CA 0.915 45.949 45.100 -0.111 0.000 0.684 163 G HN 2.585 nan 8.290 nan 0.000 0.489 164 V N -2.327 117.479 119.914 -0.180 0.000 3.369 164 V HA 1.031 5.152 4.120 0.000 0.000 0.301 164 V C -0.170 175.869 176.094 -0.092 0.000 1.184 164 V CA -0.678 61.476 62.300 -0.243 0.000 1.013 164 V CB 1.972 33.672 31.823 -0.204 0.000 1.230 164 V HN 0.382 nan 8.190 nan 0.000 0.464 165 E N -0.660 119.533 120.200 -0.012 0.000 2.846 165 E HA 0.462 4.812 4.350 0.000 0.000 0.363 165 E C -1.101 175.599 176.600 0.167 0.000 0.933 165 E CA -0.043 56.391 56.400 0.056 0.000 0.766 165 E CB 1.336 31.046 29.700 0.017 0.000 1.404 165 E HN 1.035 nan 8.360 nan 0.000 0.408 166 T N 1.616 116.267 114.554 0.161 0.000 2.950 166 T HA 0.700 5.050 4.350 0.000 0.000 0.288 166 T C 0.246 175.040 174.700 0.157 0.000 1.035 166 T CA -0.598 61.621 62.100 0.198 0.000 1.028 166 T CB 1.425 70.402 68.868 0.181 0.000 1.109 166 T HN 0.501 nan 8.240 nan 0.000 0.514 167 T N -1.034 113.621 114.554 0.168 0.000 2.892 167 T HA 0.616 4.966 4.350 0.000 0.000 0.280 167 T C -0.184 174.588 174.700 0.120 0.000 1.004 167 T CA -0.726 61.456 62.100 0.137 0.000 0.950 167 T CB 0.679 69.640 68.868 0.155 0.000 1.309 167 T HN 0.448 nan 8.240 nan 0.000 0.592 168 T N 2.363 116.982 114.554 0.109 0.000 2.823 168 T HA 0.545 4.895 4.350 0.000 0.000 0.279 168 T C -2.618 172.166 174.700 0.140 0.000 0.998 168 T CA -0.963 61.201 62.100 0.107 0.000 0.994 168 T CB 1.014 69.932 68.868 0.083 0.000 0.960 168 T HN 0.470 nan 8.240 nan 0.000 0.448 169 P HA 0.072 nan 4.420 nan 0.000 0.261 169 P C -0.619 176.846 177.300 0.274 0.000 1.165 169 P CA 0.008 63.263 63.100 0.258 0.000 0.759 169 P CB 0.221 32.031 31.700 0.183 0.000 0.772 170 S N 1.903 117.725 115.700 0.203 0.000 2.530 170 S HA 0.378 4.848 4.470 0.000 0.000 0.322 170 S C -0.210 174.309 174.600 -0.135 0.000 1.085 170 S CA -1.115 57.127 58.200 0.071 0.000 1.096 170 S CB 0.973 64.191 63.200 0.029 0.000 0.988 170 S HN 0.169 nan 8.310 nan 0.000 0.466 171 K N 3.652 123.893 120.400 -0.266 0.000 2.255 171 K HA -0.004 4.316 4.320 0.000 0.000 0.269 171 K C 0.611 176.994 176.600 -0.363 0.000 1.158 171 K CA 0.563 56.486 56.287 -0.607 0.000 1.155 171 K CB -0.561 31.735 32.500 -0.340 0.000 0.889 171 K HN 0.739 nan 8.250 nan 0.000 0.440 172 Q N 1.243 120.807 119.800 -0.394 0.000 2.841 172 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 172 Q C 1.475 177.374 176.000 -0.168 0.000 1.135 172 Q CA 0.548 56.219 55.803 -0.221 0.000 1.167 172 Q CB 0.382 29.001 28.738 -0.199 0.000 1.288 172 Q HN 0.862 nan 8.270 nan 0.000 0.670 173 S N 0.549 116.180 115.700 -0.116 0.000 2.344 173 S HA -0.207 4.263 4.470 0.000 0.000 0.217 173 S C 0.993 175.538 174.600 -0.092 0.000 1.033 173 S CA 1.556 59.696 58.200 -0.099 0.000 1.017 173 S CB -0.772 62.382 63.200 -0.078 0.000 0.941 173 S HN 0.783 nan 8.310 nan 0.000 0.430 174 N N 2.135 120.791 118.700 -0.074 0.000 2.747 174 N HA 0.110 4.850 4.740 0.000 0.000 0.252 174 N C 0.114 175.606 175.510 -0.030 0.000 1.352 174 N CA 0.521 53.545 53.050 -0.043 0.000 0.960 174 N CB -1.178 37.293 38.487 -0.028 0.000 1.303 174 N HN 0.457 nan 8.380 nan 0.000 0.518 175 N N -1.198 117.470 118.700 -0.054 0.000 2.835 175 N HA -0.291 4.449 4.740 0.000 0.000 0.233 175 N C -0.462 174.987 175.510 -0.101 0.000 0.932 175 N CA 1.779 54.806 53.050 -0.039 0.000 1.080 175 N CB -0.597 37.961 38.487 0.118 0.000 1.072 175 N HN 0.630 nan 8.380 nan 0.000 0.616 176 K N -1.013 119.346 120.400 -0.069 0.000 2.233 176 K HA 0.277 4.597 4.320 0.000 0.000 0.239 176 K C -0.145 176.182 176.600 -0.455 0.000 1.064 176 K CA 0.026 56.276 56.287 -0.061 0.000 0.884 176 K CB 0.219 32.712 32.500 -0.013 0.000 1.166 176 K HN 0.040 nan 8.250 nan 0.000 0.512 177 Y N -1.177 118.739 120.300 -0.640 0.000 2.630 177 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 177 Y C -0.178 175.155 175.900 -0.946 0.000 1.051 177 Y CA -0.935 56.683 58.100 -0.802 0.000 1.121 177 Y CB 2.034 39.947 38.460 -0.911 0.000 1.299 177 Y HN 0.621 nan 8.280 nan 0.000 0.498 178 A N 0.382 123.009 122.820 -0.322 0.000 2.594 178 A HA 0.992 5.312 4.320 0.000 0.000 0.291 178 A C -1.705 175.960 177.584 0.135 0.000 1.105 178 A CA -0.250 51.744 52.037 -0.072 0.000 0.694 178 A CB 1.507 20.482 19.000 -0.042 0.000 1.291 178 A HN 1.302 nan 8.150 nan 0.000 0.410 179 A N 0.047 122.992 122.820 0.208 0.000 2.594 179 A HA 0.758 5.078 4.320 0.000 0.000 0.296 179 A C -0.375 177.303 177.584 0.156 0.000 1.056 179 A CA 0.005 52.161 52.037 0.200 0.000 0.693 179 A CB 0.768 19.921 19.000 0.254 0.000 1.278 179 A HN 1.325 nan 8.150 nan 0.000 0.408 180 S N -0.096 115.701 115.700 0.162 0.000 2.745 180 S HA 0.925 5.395 4.470 0.000 0.000 0.292 180 S C -0.034 174.653 174.600 0.145 0.000 1.127 180 S CA -0.271 58.003 58.200 0.122 0.000 1.007 180 S CB 1.512 64.873 63.200 0.269 0.000 1.165 180 S HN 1.606 nan 8.310 nan 0.000 0.544 181 S N 0.285 116.009 115.700 0.040 0.000 2.561 181 S HA 0.428 4.898 4.470 0.000 0.000 0.292 181 S C -2.280 172.415 174.600 0.160 0.000 1.107 181 S CA -0.539 57.821 58.200 0.268 0.000 0.969 181 S CB 0.027 63.460 63.200 0.390 0.000 1.150 181 S HN 0.549 nan 8.310 nan 0.000 0.451 182 Y N 3.395 123.767 120.300 0.120 0.000 2.341 182 Y HA 0.656 5.207 4.550 0.000 0.000 0.338 182 Y C -0.196 175.428 175.900 -0.460 0.000 0.965 182 Y CA -1.019 57.025 58.100 -0.094 0.000 1.108 182 Y CB 1.652 40.064 38.460 -0.080 0.000 1.180 182 Y HN 0.561 nan 8.280 nan 0.000 0.458 183 L N 3.253 124.019 121.223 -0.761 0.000 2.276 183 L HA 0.547 4.888 4.340 0.000 0.000 0.286 183 L C -0.557 175.996 176.870 -0.529 0.000 1.024 183 L CA 0.050 54.303 54.840 -0.978 0.000 0.826 183 L CB 0.790 41.803 42.059 -1.743 0.000 1.211 183 L HN 0.523 nan 8.230 nan 0.000 0.422 184 S N 6.244 121.737 115.700 -0.343 0.000 2.554 184 S HA 0.861 5.331 4.470 0.000 0.000 0.278 184 S C -0.581 173.884 174.600 -0.225 0.000 1.242 184 S CA -0.550 57.509 58.200 -0.234 0.000 1.051 184 S CB 0.995 64.102 63.200 -0.155 0.000 0.986 184 S HN 0.682 nan 8.310 nan 0.000 0.502 185 L N -0.338 120.776 121.223 -0.182 0.000 2.869 185 L HA 0.629 4.969 4.340 0.000 0.000 0.265 185 L C -0.413 176.429 176.870 -0.046 0.000 1.011 185 L CA -1.119 53.650 54.840 -0.118 0.000 0.913 185 L CB 1.495 43.452 42.059 -0.170 0.000 1.490 185 L HN 0.537 nan 8.230 nan 0.000 0.410 186 T N 0.601 115.168 114.554 0.021 0.000 2.916 186 T HA 0.319 4.669 4.350 0.000 0.000 0.303 186 T C -1.397 173.374 174.700 0.118 0.000 1.025 186 T CA -0.926 61.209 62.100 0.058 0.000 1.142 186 T CB 0.620 69.531 68.868 0.072 0.000 0.947 186 T HN 0.708 nan 8.240 nan 0.000 0.544 187 P HA -0.026 nan 4.420 nan 0.000 0.234 187 P C 0.525 177.953 177.300 0.213 0.000 1.162 187 P CA 0.733 63.937 63.100 0.173 0.000 0.759 187 P CB 0.329 32.095 31.700 0.111 0.000 0.813 188 E N -0.196 120.110 120.200 0.177 0.000 2.228 188 E HA -0.031 4.319 4.350 0.000 0.000 0.197 188 E C 2.044 178.761 176.600 0.195 0.000 0.909 188 E CA 0.398 56.889 56.400 0.151 0.000 0.911 188 E CB -0.688 29.073 29.700 0.102 0.000 0.887 188 E HN 0.315 nan 8.360 nan 0.000 0.481 189 Q N -0.149 119.790 119.800 0.232 0.000 2.364 189 Q HA -0.146 4.194 4.340 0.000 0.000 0.209 189 Q C 1.602 177.902 176.000 0.501 0.000 0.977 189 Q CA 1.064 57.064 55.803 0.328 0.000 0.885 189 Q CB -0.061 28.851 28.738 0.290 0.000 0.941 189 Q HN 0.228 nan 8.270 nan 0.000 0.464 190 W N 0.936 122.391 121.300 0.258 0.000 2.480 190 W HA 0.028 4.688 4.660 0.000 0.000 0.299 190 W C 1.465 178.146 176.519 0.271 0.000 1.187 190 W CA 1.217 58.769 57.345 0.346 0.000 1.347 190 W CB 0.050 29.615 29.460 0.175 0.000 1.121 190 W HN -0.065 nan 8.180 nan 0.000 0.533 191 K N 0.242 120.673 120.400 0.052 0.000 2.057 191 K HA -0.082 4.238 4.320 0.000 0.000 0.206 191 K C 1.351 177.891 176.600 -0.099 0.000 1.050 191 K CA 1.495 57.677 56.287 -0.175 0.000 0.935 191 K CB -0.739 31.737 32.500 -0.041 0.000 0.715 191 K HN 0.074 nan 8.250 nan 0.000 0.439 192 S N 1.626 117.335 115.700 0.014 0.000 4.183 192 S HA 0.120 4.590 4.470 0.000 0.000 0.195 192 S C -0.516 174.056 174.600 -0.047 0.000 1.421 192 S CA -0.495 57.689 58.200 -0.026 0.000 0.920 192 S CB -0.357 62.838 63.200 -0.008 0.000 1.525 192 S HN 0.199 nan 8.310 nan 0.000 0.447 193 H N -0.295 118.706 119.070 -0.115 0.000 2.988 193 H HA 0.180 4.736 4.556 0.000 0.000 0.284 193 H C 0.382 175.577 175.328 -0.222 0.000 1.284 193 H CA -0.594 55.350 56.048 -0.174 0.000 1.431 193 H CB 1.338 30.953 29.762 -0.245 0.000 1.954 193 H HN 0.358 nan 8.280 nan 0.000 0.509 194 R N 1.817 122.292 120.500 -0.042 0.000 2.127 194 R HA -0.007 4.333 4.340 0.000 0.000 0.219 194 R C 0.125 176.361 176.300 -0.108 0.000 1.133 194 R CA 2.014 58.065 56.100 -0.083 0.000 0.890 194 R CB -0.269 29.999 30.300 -0.054 0.000 0.804 194 R HN 0.572 nan 8.270 nan 0.000 0.443 195 S N -1.915 113.724 115.700 -0.102 0.000 2.546 195 S HA 0.511 4.981 4.470 0.000 0.000 0.274 195 S C -1.278 173.282 174.600 -0.066 0.000 1.121 195 S CA -0.979 57.204 58.200 -0.029 0.000 0.887 195 S CB 1.346 64.562 63.200 0.027 0.000 1.094 195 S HN 0.188 nan 8.310 nan 0.000 0.474 196 Y N 1.278 121.680 120.300 0.171 0.000 2.457 196 Y HA 0.726 5.276 4.550 0.000 0.000 0.333 196 Y C 0.824 176.820 175.900 0.160 0.000 1.119 196 Y CA -0.106 58.106 58.100 0.187 0.000 1.143 196 Y CB 2.230 40.865 38.460 0.292 0.000 1.230 196 Y HN 1.038 nan 8.280 nan 0.000 0.469 197 S N -0.127 115.758 115.700 0.308 0.000 2.595 197 S HA 0.532 5.002 4.470 0.000 0.000 0.281 197 S C -1.552 173.000 174.600 -0.081 0.000 1.117 197 S CA -0.957 57.302 58.200 0.099 0.000 0.873 197 S CB 1.468 64.688 63.200 0.034 0.000 1.108 197 S HN 0.788 nan 8.310 nan 0.000 0.477 198 c N 2.949 121.347 118.600 -0.336 0.000 2.362 198 c HA 0.459 5.029 4.570 0.000 0.000 0.309 198 c C -0.351 173.466 174.090 -0.456 0.000 1.110 198 c CA -0.287 55.590 56.329 -0.754 0.000 1.485 198 c CB -0.642 41.255 42.510 -1.022 0.000 1.949 198 c HN 0.848 nan 8.230 nan 0.000 0.419 199 Q N 3.490 123.079 119.800 -0.352 0.000 2.293 199 Q HA 0.287 4.627 4.340 0.000 0.000 0.263 199 Q C -0.514 175.355 176.000 -0.219 0.000 1.002 199 Q CA 0.219 55.895 55.803 -0.213 0.000 0.910 199 Q CB 1.755 30.418 28.738 -0.126 0.000 1.185 199 Q HN 0.671 nan 8.270 nan 0.000 0.401 200 V N 3.386 123.193 119.914 -0.180 0.000 2.250 200 V HA 0.123 4.243 4.120 0.000 0.000 0.268 200 V C 0.357 176.379 176.094 -0.121 0.000 1.043 200 V CA -0.487 61.713 62.300 -0.168 0.000 0.814 200 V CB 1.366 33.077 31.823 -0.186 0.000 1.072 200 V HN 0.696 nan 8.190 nan 0.000 0.451 201 T N 2.753 117.251 114.554 -0.094 0.000 2.889 201 T HA 0.559 4.909 4.350 0.000 0.000 0.291 201 T C -0.626 174.057 174.700 -0.028 0.000 0.995 201 T CA -0.113 61.953 62.100 -0.057 0.000 1.092 201 T CB 0.509 69.347 68.868 -0.050 0.000 0.954 201 T HN 0.924 nan 8.240 nan 0.000 0.506 202 H N 3.258 122.242 119.070 -0.144 0.000 3.289 202 H HA 0.324 4.880 4.556 0.000 0.000 0.330 202 H C 0.157 175.429 175.328 -0.094 0.000 1.187 202 H CA -0.144 55.805 56.048 -0.165 0.000 1.601 202 H CB 0.125 29.714 29.762 -0.288 0.000 1.997 202 H HN 0.875 nan 8.280 nan 0.000 0.489 203 E N 1.884 121.858 120.200 -0.378 0.000 3.045 203 E HA -0.238 4.112 4.350 0.000 0.000 0.350 203 E C 1.295 177.789 176.600 -0.177 0.000 1.445 203 E CA 1.442 57.643 56.400 -0.332 0.000 1.442 203 E CB -1.549 27.839 29.700 -0.520 0.000 1.762 203 E HN 0.657 nan 8.360 nan 0.000 0.524 204 G N 0.544 109.258 108.800 -0.144 0.000 2.404 204 G HA2 -0.003 3.957 3.960 0.000 0.000 0.213 204 G HA3 -0.003 3.957 3.960 0.000 0.000 0.213 204 G C 0.641 175.511 174.900 -0.051 0.000 1.189 204 G CA 0.949 46.005 45.100 -0.074 0.000 0.796 204 G HN 0.263 nan 8.290 nan 0.000 0.532 205 S N 0.001 115.682 115.700 -0.033 0.000 2.573 205 S HA 0.447 4.917 4.470 0.000 0.000 0.277 205 S C -0.209 174.388 174.600 -0.005 0.000 1.346 205 S CA 0.253 58.454 58.200 0.002 0.000 1.034 205 S CB 1.079 64.310 63.200 0.052 0.000 0.879 205 S HN 0.201 nan 8.310 nan 0.000 0.528 206 T N 2.369 116.915 114.554 -0.014 0.000 3.176 206 T HA 0.301 4.651 4.350 0.000 0.000 0.337 206 T C -0.625 174.052 174.700 -0.039 0.000 0.957 206 T CA -0.467 61.614 62.100 -0.031 0.000 1.092 206 T CB 0.553 69.399 68.868 -0.036 0.000 1.018 206 T HN 0.324 nan 8.240 nan 0.000 0.473 207 V N 2.957 122.840 119.914 -0.051 0.000 2.567 207 V HA 0.661 4.781 4.120 0.000 0.000 0.289 207 V C 0.248 176.289 176.094 -0.088 0.000 1.049 207 V CA -0.617 61.648 62.300 -0.059 0.000 0.969 207 V CB 1.709 33.498 31.823 -0.057 0.000 0.995 207 V HN 0.835 nan 8.190 nan 0.000 0.471 208 E N 3.329 123.478 120.200 -0.084 0.000 2.304 208 E HA 0.429 4.779 4.350 0.000 0.000 0.277 208 E C -1.593 174.950 176.600 -0.095 0.000 0.898 208 E CA -0.849 55.487 56.400 -0.107 0.000 0.764 208 E CB 1.852 31.498 29.700 -0.089 0.000 1.216 208 E HN 0.572 nan 8.360 nan 0.000 0.419 209 K N 2.626 122.953 120.400 -0.122 0.000 2.292 209 K HA 0.359 4.680 4.320 0.000 0.000 0.257 209 K C -0.454 176.103 176.600 -0.072 0.000 0.940 209 K CA -0.688 55.542 56.287 -0.095 0.000 0.811 209 K CB 2.015 34.445 32.500 -0.117 0.000 1.120 209 K HN 0.716 nan 8.250 nan 0.000 0.428 210 T N -1.503 113.036 114.554 -0.025 0.000 2.918 210 T HA 0.659 5.009 4.350 0.000 0.000 0.286 210 T C -0.505 174.233 174.700 0.063 0.000 1.026 210 T CA -0.772 61.346 62.100 0.029 0.000 1.031 210 T CB 1.685 70.571 68.868 0.030 0.000 1.046 210 T HN 0.292 nan 8.240 nan 0.000 0.479 211 V N 0.385 120.385 119.914 0.144 0.000 3.087 211 V HA 0.912 5.032 4.120 0.000 0.000 0.306 211 V C -1.326 174.934 176.094 0.276 0.000 1.187 211 V CA -0.327 62.087 62.300 0.189 0.000 0.999 211 V CB 1.795 33.743 31.823 0.208 0.000 1.049 211 V HN 1.608 nan 8.190 nan 0.000 0.431 212 A N 5.151 128.122 122.820 0.251 0.000 2.587 212 A HA 0.901 5.221 4.320 0.000 0.000 0.293 212 A C -2.316 175.317 177.584 0.081 0.000 1.087 212 A CA -0.766 51.367 52.037 0.160 0.000 0.692 212 A CB 1.704 20.720 19.000 0.025 0.000 1.291 212 A HN 0.685 nan 8.150 nan 0.000 0.407 213 P HA 0.168 nan 4.420 nan 0.000 0.225 213 P C 0.709 177.876 177.300 -0.222 0.000 1.148 213 P CA 2.295 64.966 63.100 -0.716 0.000 0.779 213 P CB 0.114 31.059 31.700 -1.259 0.000 0.780 214 T N 0.000 114.473 114.554 -0.136 0.000 3.816 214 T HA 0.000 4.350 4.350 0.000 0.000 0.228 214 T CA 0.000 nan 62.100 nan 0.000 1.349 214 T CB 0.000 nan 68.868 nan 0.000 0.612 214 T HN 0.000 nan 8.240 nan 0.000 0.658