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 3fo1_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLLESGPG LVAPSQSLSI TcTVSGFSLT NYGVDWVRQP PGKGLEWVGV DATA SEQUENCE IWSGGSTNYN SALMSRLSIS KDNSKSQVFL KMNSLQTDDT AVYYcAKHWG DATA SEQUENCE GYYIPYGMDH WGQGTTVTVS SASTKGPSVF PLAPXXXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.263 176.300 -0.061 0.000 2.045 1 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 1 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 2 V N 2.082 121.900 119.914 -0.160 0.000 2.521 2 V HA 0.199 4.306 4.120 -0.022 0.000 0.286 2 V C 0.222 176.210 176.094 -0.177 0.000 1.034 2 V CA 0.466 62.629 62.300 -0.228 0.000 1.045 2 V CB 0.528 31.903 31.823 -0.745 0.000 0.974 2 V HN 0.383 nan 8.190 nan 0.000 0.480 3 Q N 4.165 123.953 119.800 -0.020 0.000 2.345 3 Q HA 0.721 5.048 4.340 -0.022 0.000 0.275 3 Q C -1.754 174.280 176.000 0.058 0.000 1.063 3 Q CA -0.743 55.066 55.803 0.010 0.000 0.819 3 Q CB 2.747 31.484 28.738 -0.002 0.000 1.356 3 Q HN 0.578 nan 8.270 nan 0.000 0.418 4 L N 2.182 123.438 121.223 0.055 0.000 2.410 4 L HA 0.612 4.939 4.340 -0.022 0.000 0.270 4 L C -1.562 175.321 176.870 0.021 0.000 0.983 4 L CA -0.471 54.386 54.840 0.029 0.000 0.822 4 L CB 1.846 43.913 42.059 0.014 0.000 1.285 4 L HN 0.424 nan 8.230 nan 0.000 0.409 5 L N 2.540 123.762 121.223 -0.003 0.000 2.409 5 L HA 0.605 4.932 4.340 -0.022 0.000 0.272 5 L C -0.745 176.136 176.870 0.019 0.000 0.980 5 L CA -0.321 54.528 54.840 0.016 0.000 0.826 5 L CB 1.899 43.966 42.059 0.013 0.000 1.268 5 L HN 0.503 nan 8.230 nan 0.000 0.407 6 E N 1.898 122.127 120.200 0.048 0.000 2.283 6 E HA 0.605 4.942 4.350 -0.022 0.000 0.278 6 E C -0.764 175.884 176.600 0.081 0.000 1.027 6 E CA -0.172 56.290 56.400 0.104 0.000 0.843 6 E CB 1.153 30.947 29.700 0.157 0.000 1.062 6 E HN 0.523 nan 8.360 nan 0.000 0.401 7 S N 0.830 116.586 115.700 0.093 0.000 2.659 7 S HA 0.815 5.272 4.470 -0.022 0.000 0.312 7 S C -0.046 174.576 174.600 0.037 0.000 1.114 7 S CA -0.941 57.289 58.200 0.050 0.000 1.063 7 S CB 1.510 64.736 63.200 0.043 0.000 0.996 7 S HN 0.545 nan 8.310 nan 0.000 0.478 8 G N 1.667 110.466 108.800 -0.001 0.000 2.714 8 G HA2 0.751 4.698 3.960 -0.022 0.000 0.292 8 G HA3 0.751 4.698 3.960 -0.022 0.000 0.292 8 G C -2.218 172.647 174.900 -0.058 0.000 1.308 8 G CA -1.608 43.467 45.100 -0.041 0.000 0.964 8 G HN 0.531 nan 8.290 nan 0.000 0.484 9 P HA 0.179 nan 4.420 nan 0.000 0.261 9 P C 1.336 178.586 177.300 -0.082 0.000 1.268 9 P CA 0.964 64.020 63.100 -0.073 0.000 0.833 9 P CB 0.743 32.400 31.700 -0.073 0.000 1.231 10 G N 0.788 109.533 108.800 -0.091 0.000 3.639 10 G HA2 -0.308 3.639 3.960 -0.022 0.000 0.224 10 G HA3 -0.308 3.639 3.960 -0.022 0.000 0.224 10 G C -0.250 174.589 174.900 -0.102 0.000 1.339 10 G CA 0.410 45.446 45.100 -0.106 0.000 0.933 10 G HN 0.540 nan 8.290 nan 0.000 0.568 11 L N 1.091 122.266 121.223 -0.079 0.000 2.406 11 L HA 0.768 5.095 4.340 -0.022 0.000 0.270 11 L C -0.388 176.471 176.870 -0.018 0.000 0.982 11 L CA -0.880 53.933 54.840 -0.045 0.000 0.843 11 L CB 2.169 44.212 42.059 -0.027 0.000 1.225 11 L HN 0.314 nan 8.230 nan 0.000 0.412 12 V N 4.307 124.215 119.914 -0.010 0.000 2.513 12 V HA 0.827 4.934 4.120 -0.022 0.000 0.299 12 V C 0.561 176.668 176.094 0.022 0.000 1.035 12 V CA -0.488 61.806 62.300 -0.011 0.000 0.889 12 V CB 1.496 33.293 31.823 -0.044 0.000 0.988 12 V HN 0.928 nan 8.190 nan 0.000 0.440 13 A N 6.435 129.267 122.820 0.020 0.000 2.351 13 A HA 0.692 4.999 4.320 -0.022 0.000 0.257 13 A C -2.448 175.147 177.584 0.019 0.000 1.087 13 A CA -1.383 50.672 52.037 0.031 0.000 0.798 13 A CB -0.096 18.919 19.000 0.025 0.000 1.033 13 A HN 0.667 nan 8.150 nan 0.000 0.488 14 P HA 0.069 nan 4.420 nan 0.000 0.266 14 P C 0.712 178.015 177.300 0.006 0.000 1.195 14 P CA 1.586 64.697 63.100 0.018 0.000 0.768 14 P CB 0.817 32.530 31.700 0.022 0.000 0.838 15 S N -0.369 115.331 115.700 -0.000 0.000 2.524 15 S HA -0.249 4.208 4.470 -0.022 0.000 0.254 15 S C 0.304 174.894 174.600 -0.017 0.000 1.258 15 S CA 1.018 59.213 58.200 -0.008 0.000 1.448 15 S CB -2.182 61.014 63.200 -0.006 0.000 1.806 15 S HN 0.592 nan 8.310 nan 0.000 0.630 16 Q N 1.522 121.311 119.800 -0.019 0.000 2.166 16 Q HA 0.697 5.024 4.340 -0.022 0.000 0.226 16 Q C 0.184 176.157 176.000 -0.046 0.000 0.989 16 Q CA -0.197 55.588 55.803 -0.030 0.000 0.966 16 Q CB 1.290 30.013 28.738 -0.024 0.000 1.173 16 Q HN 0.673 nan 8.270 nan 0.000 0.509 17 S N 0.021 115.686 115.700 -0.059 0.000 2.608 17 S HA 0.601 5.058 4.470 -0.022 0.000 0.291 17 S C -0.861 173.677 174.600 -0.104 0.000 1.146 17 S CA -0.847 57.303 58.200 -0.083 0.000 1.043 17 S CB 1.054 64.204 63.200 -0.085 0.000 1.037 17 S HN 0.418 nan 8.310 nan 0.000 0.520 18 L N 1.638 122.776 121.223 -0.142 0.000 2.322 18 L HA 0.732 5.059 4.340 -0.022 0.000 0.279 18 L C -0.761 175.989 176.870 -0.200 0.000 1.036 18 L CA 0.066 54.792 54.840 -0.190 0.000 0.807 18 L CB 1.811 43.705 42.059 -0.275 0.000 1.226 18 L HN 0.869 nan 8.230 nan 0.000 0.433 19 S N 5.694 121.284 115.700 -0.184 0.000 2.776 19 S HA 0.643 5.100 4.470 -0.022 0.000 0.284 19 S C -0.713 173.804 174.600 -0.138 0.000 1.160 19 S CA -0.378 57.726 58.200 -0.159 0.000 1.051 19 S CB 0.768 63.900 63.200 -0.113 0.000 1.037 19 S HN 0.466 nan 8.310 nan 0.000 0.485 20 I N 2.265 122.731 120.570 -0.174 0.000 2.433 20 I HA 0.435 4.592 4.170 -0.022 0.000 0.292 20 I C -0.124 176.047 176.117 0.091 0.000 1.001 20 I CA -0.415 60.831 61.300 -0.091 0.000 1.119 20 I CB 2.133 40.000 38.000 -0.222 0.000 1.289 20 I HN 0.380 nan 8.210 nan 0.000 0.438 21 T N 4.455 119.127 114.554 0.197 0.000 2.771 21 T HA 0.203 4.540 4.350 -0.022 0.000 0.281 21 T C -0.688 174.147 174.700 0.225 0.000 0.982 21 T CA -0.313 61.943 62.100 0.260 0.000 0.978 21 T CB 1.102 70.131 68.868 0.268 0.000 0.930 21 T HN 0.612 nan 8.240 nan 0.000 0.447 22 c N 4.703 123.425 118.600 0.204 0.000 2.325 22 c HA 0.596 5.153 4.570 -0.022 0.000 0.347 22 c C 0.564 174.604 174.090 -0.084 0.000 1.263 22 c CA -0.208 56.136 56.329 0.025 0.000 1.806 22 c CB -1.208 41.198 42.510 -0.173 0.000 2.405 22 c HN 0.914 nan 8.230 nan 0.000 0.537 23 T N 5.398 119.915 114.554 -0.062 0.000 2.795 23 T HA 0.563 4.900 4.350 -0.022 0.000 0.282 23 T C -0.371 174.265 174.700 -0.107 0.000 0.980 23 T CA -0.347 61.699 62.100 -0.091 0.000 1.012 23 T CB 1.415 70.253 68.868 -0.050 0.000 0.936 23 T HN 0.560 nan 8.240 nan 0.000 0.457 24 V N 2.051 121.862 119.914 -0.172 0.000 2.864 24 V HA 0.840 4.947 4.120 -0.022 0.000 0.314 24 V C -0.224 175.693 176.094 -0.295 0.000 1.073 24 V CA -0.536 61.621 62.300 -0.238 0.000 0.956 24 V CB 2.350 33.938 31.823 -0.392 0.000 1.023 24 V HN 0.911 nan 8.190 nan 0.000 0.435 25 S N 1.119 116.661 115.700 -0.262 0.000 2.550 25 S HA 0.662 5.119 4.470 -0.022 0.000 0.270 25 S C 0.422 174.950 174.600 -0.120 0.000 1.145 25 S CA 0.542 58.619 58.200 -0.204 0.000 0.852 25 S CB 1.613 64.752 63.200 -0.101 0.000 1.119 25 S HN 2.043 nan 8.310 nan 0.000 0.465 26 G N 1.497 110.243 108.800 -0.090 0.000 2.179 26 G HA2 -0.176 3.771 3.960 -0.022 0.000 0.260 26 G HA3 -0.176 3.771 3.960 -0.022 0.000 0.260 26 G C -0.144 174.843 174.900 0.144 0.000 0.977 26 G CA 0.905 46.018 45.100 0.021 0.000 0.641 26 G HN 1.683 nan 8.290 nan 0.000 0.533 27 F N -1.553 118.339 119.950 -0.096 0.000 2.741 27 F HA 0.833 5.347 4.527 -0.022 0.000 0.313 27 F C -0.493 175.308 175.800 0.003 0.000 1.153 27 F CA -1.243 56.721 58.000 -0.060 0.000 0.931 27 F CB 1.070 39.935 39.000 -0.225 0.000 1.335 27 F HN 0.329 nan 8.300 nan 0.000 0.460 28 S N 1.222 117.043 115.700 0.201 0.000 2.437 28 S HA 0.498 4.955 4.470 -0.022 0.000 0.305 28 S C 0.655 175.379 174.600 0.206 0.000 1.109 28 S CA -0.765 57.476 58.200 0.068 0.000 1.099 28 S CB 0.793 64.052 63.200 0.097 0.000 1.004 28 S HN 0.796 nan 8.310 nan 0.000 0.475 29 L N 3.818 125.050 121.223 0.015 0.000 2.265 29 L HA -0.069 4.258 4.340 -0.022 0.000 0.215 29 L C 2.768 179.698 176.870 0.101 0.000 1.117 29 L CA 1.516 56.406 54.840 0.083 0.000 0.782 29 L CB -0.843 41.196 42.059 -0.032 0.000 0.914 29 L HN 0.865 nan 8.230 nan 0.000 0.441 30 T N -4.060 110.537 114.554 0.072 0.000 2.962 30 T HA -0.084 4.253 4.350 -0.022 0.000 0.270 30 T C 1.495 176.221 174.700 0.043 0.000 1.088 30 T CA 1.074 63.205 62.100 0.052 0.000 1.127 30 T CB -0.151 68.736 68.868 0.031 0.000 0.883 30 T HN 0.279 nan 8.240 nan 0.000 0.493 31 N N -0.342 118.402 118.700 0.073 0.000 2.250 31 N HA 0.209 4.936 4.740 -0.022 0.000 0.190 31 N C -0.908 174.431 175.510 -0.284 0.000 1.116 31 N CA 0.113 53.108 53.050 -0.093 0.000 0.881 31 N CB 0.538 38.966 38.487 -0.098 0.000 1.006 31 N HN 0.477 nan 8.380 nan 0.000 0.491 32 Y N -0.259 120.109 120.300 0.112 0.000 2.512 32 Y HA 0.581 5.118 4.550 -0.021 0.000 0.348 32 Y C 0.798 176.698 175.900 -0.000 0.000 0.990 32 Y CA -1.291 56.856 58.100 0.078 0.000 1.033 32 Y CB 1.617 40.121 38.460 0.072 0.000 1.259 32 Y HN -0.188 nan 8.280 nan 0.000 0.461 33 G N 0.939 109.764 108.800 0.042 0.000 2.476 33 G HA2 0.522 4.469 3.960 -0.022 0.000 0.269 33 G HA3 0.522 4.469 3.960 -0.022 0.000 0.269 33 G C -1.337 173.085 174.900 -0.797 0.000 1.195 33 G CA -0.399 44.419 45.100 -0.471 0.000 0.843 33 G HN 0.422 nan 8.290 nan 0.000 0.545 34 V N 1.835 121.329 119.914 -0.699 0.000 2.656 34 V HA 0.353 4.460 4.120 -0.022 0.000 0.307 34 V C -0.774 175.013 176.094 -0.511 0.000 1.051 34 V CA -0.903 61.065 62.300 -0.554 0.000 0.893 34 V CB 2.041 33.654 31.823 -0.350 0.000 0.999 34 V HN 0.733 nan 8.190 nan 0.000 0.426 35 D N 1.811 121.981 120.400 -0.383 0.000 2.332 35 D HA 0.404 5.031 4.640 -0.022 0.000 0.252 35 D C -1.113 174.993 176.300 -0.324 0.000 1.050 35 D CA -0.129 53.772 54.000 -0.165 0.000 0.970 35 D CB 2.098 42.943 40.800 0.074 0.000 1.141 35 D HN 0.440 nan 8.370 nan 0.000 0.485 36 W N 0.355 121.539 121.300 -0.193 0.000 2.632 36 W HA 0.493 5.138 4.660 -0.025 0.000 0.328 36 W C -0.633 175.790 176.519 -0.160 0.000 1.044 36 W CA -0.543 56.723 57.345 -0.131 0.000 1.225 36 W CB 1.565 30.972 29.460 -0.089 0.000 1.396 36 W HN -0.075 nan 8.180 nan 0.000 0.499 37 V N 3.802 123.862 119.914 0.243 0.000 2.841 37 V HA 0.648 4.755 4.120 -0.022 0.000 0.310 37 V C -0.361 175.920 176.094 0.312 0.000 1.090 37 V CA -1.301 61.148 62.300 0.247 0.000 0.930 37 V CB 2.070 34.088 31.823 0.325 0.000 1.014 37 V HN 0.604 nan 8.190 nan 0.000 0.425 38 R N 2.766 123.352 120.500 0.143 0.000 2.836 38 R HA 0.828 5.155 4.340 -0.022 0.000 0.269 38 R C -1.317 174.998 176.300 0.025 0.000 1.010 38 R CA -0.948 55.109 56.100 -0.072 0.000 0.930 38 R CB 2.389 32.303 30.300 -0.644 0.000 1.218 38 R HN 0.630 nan 8.270 nan 0.000 0.473 39 Q N 1.963 121.751 119.800 -0.020 0.000 2.444 39 Q HA 0.370 4.697 4.340 -0.022 0.000 0.251 39 Q C -2.545 173.454 176.000 -0.002 0.000 0.939 39 Q CA -2.153 53.685 55.803 0.057 0.000 0.740 39 Q CB 2.282 31.136 28.738 0.193 0.000 1.308 39 Q HN 0.452 nan 8.270 nan 0.000 0.461 40 P HA 0.096 nan 4.420 nan 0.000 0.266 40 P C -2.520 174.806 177.300 0.044 0.000 1.195 40 P CA -1.004 62.107 63.100 0.019 0.000 0.768 40 P CB -0.158 31.559 31.700 0.030 0.000 0.838 41 P HA -0.051 nan 4.420 nan 0.000 0.260 41 P C 1.173 178.511 177.300 0.064 0.000 1.172 41 P CA 1.755 64.895 63.100 0.066 0.000 0.760 41 P CB -0.299 31.452 31.700 0.085 0.000 0.773 42 G N 1.388 110.225 108.800 0.062 0.000 2.212 42 G HA2 -0.273 3.674 3.960 -0.022 0.000 0.266 42 G HA3 -0.273 3.674 3.960 -0.022 0.000 0.266 42 G C 0.411 175.340 174.900 0.048 0.000 0.978 42 G CA 0.501 45.634 45.100 0.055 0.000 0.632 42 G HN 0.508 nan 8.290 nan 0.000 0.537 43 K N 0.326 120.756 120.400 0.050 0.000 2.288 43 K HA 0.724 5.031 4.320 -0.022 0.000 0.234 43 K C 1.127 177.755 176.600 0.048 0.000 1.037 43 K CA 0.162 56.477 56.287 0.046 0.000 0.914 43 K CB 0.374 32.902 32.500 0.046 0.000 1.197 43 K HN 0.403 nan 8.250 nan 0.000 0.471 44 G N 0.019 108.847 108.800 0.048 0.000 2.599 44 G HA2 0.336 4.283 3.960 -0.022 0.000 0.264 44 G HA3 0.336 4.283 3.960 -0.022 0.000 0.264 44 G C -0.599 174.342 174.900 0.068 0.000 1.200 44 G CA -0.628 44.503 45.100 0.051 0.000 0.896 44 G HN 0.366 nan 8.290 nan 0.000 0.536 45 L N 0.394 121.663 121.223 0.076 0.000 2.367 45 L HA 0.252 4.579 4.340 -0.022 0.000 0.275 45 L C 0.192 177.147 176.870 0.142 0.000 1.129 45 L CA 0.128 55.037 54.840 0.115 0.000 0.839 45 L CB 0.806 42.931 42.059 0.111 0.000 1.133 45 L HN 0.519 nan 8.230 nan 0.000 0.453 46 E N 2.721 123.012 120.200 0.151 0.000 2.155 46 E HA 0.103 4.440 4.350 -0.022 0.000 0.264 46 E C -1.231 175.506 176.600 0.228 0.000 0.886 46 E CA -0.692 55.812 56.400 0.173 0.000 0.752 46 E CB 1.398 31.162 29.700 0.107 0.000 1.133 46 E HN 0.382 nan 8.360 nan 0.000 0.414 47 W N 4.850 126.223 121.300 0.123 0.000 2.397 47 W HA 0.026 4.675 4.660 -0.018 0.000 0.327 47 W C 0.013 176.622 176.519 0.151 0.000 1.421 47 W CA 0.212 57.639 57.345 0.137 0.000 1.288 47 W CB 0.479 30.010 29.460 0.119 0.000 1.312 47 W HN 0.377 nan 8.180 nan 0.000 0.559 48 V N 5.913 125.521 119.914 -0.510 0.000 2.581 48 V HA 0.458 4.565 4.120 -0.022 0.000 0.240 48 V C 1.222 176.852 176.094 -0.773 0.000 1.054 48 V CA 1.305 63.355 62.300 -0.417 0.000 1.076 48 V CB -0.578 31.178 31.823 -0.112 0.000 0.748 48 V HN 0.795 nan 8.190 nan 0.000 0.474 49 G N -1.189 106.962 108.800 -1.082 0.000 2.427 49 G HA2 0.494 4.441 3.960 -0.022 0.000 0.306 49 G HA3 0.494 4.441 3.960 -0.022 0.000 0.306 49 G C -2.081 172.599 174.900 -0.367 0.000 1.280 49 G CA 0.378 44.915 45.100 -0.938 0.000 0.837 49 G HN 0.376 nan 8.290 nan 0.000 0.482 50 V N -0.614 119.283 119.914 -0.028 0.000 3.087 50 V HA 0.843 4.950 4.120 -0.022 0.000 0.306 50 V C -1.637 174.366 176.094 -0.153 0.000 1.187 50 V CA -0.880 61.382 62.300 -0.064 0.000 0.999 50 V CB 1.973 33.733 31.823 -0.106 0.000 1.049 50 V HN 1.159 nan 8.190 nan 0.000 0.431 51 I N 4.847 125.275 120.570 -0.237 0.000 2.468 51 I HA 0.511 4.668 4.170 -0.022 0.000 0.284 51 I C -0.828 175.164 176.117 -0.209 0.000 1.038 51 I CA -0.377 60.847 61.300 -0.127 0.000 1.083 51 I CB 0.939 38.958 38.000 0.032 0.000 1.223 51 I HN 0.825 nan 8.210 nan 0.000 0.443 52 W N 4.846 126.164 121.300 0.029 0.000 2.079 52 W HA 0.153 4.801 4.660 -0.020 0.000 0.354 52 W C 1.888 178.410 176.519 0.006 0.000 1.302 52 W CA 0.148 57.509 57.345 0.026 0.000 1.281 52 W CB 0.456 29.940 29.460 0.041 0.000 1.165 52 W HN 0.623 nan 8.180 nan 0.000 0.603 53 S N 0.208 116.064 115.700 0.260 0.000 2.374 53 S HA -0.196 4.261 4.470 -0.022 0.000 0.227 53 S C 1.859 176.525 174.600 0.110 0.000 1.037 53 S CA 1.311 59.590 58.200 0.131 0.000 1.024 53 S CB -1.220 62.026 63.200 0.076 0.000 0.861 53 S HN 0.766 nan 8.310 nan 0.000 0.456 54 G N 0.376 109.250 108.800 0.123 0.000 2.598 54 G HA2 0.375 4.322 3.960 -0.022 0.000 0.215 54 G HA3 0.375 4.322 3.960 -0.022 0.000 0.215 54 G C 1.063 176.018 174.900 0.091 0.000 1.131 54 G CA 0.335 45.482 45.100 0.079 0.000 0.785 54 G HN 1.328 nan 8.290 nan 0.000 0.539 55 G N -0.688 108.191 108.800 0.133 0.000 2.231 55 G HA2 -0.167 3.780 3.960 -0.022 0.000 0.206 55 G HA3 -0.167 3.780 3.960 -0.022 0.000 0.206 55 G C 0.712 175.698 174.900 0.144 0.000 0.996 55 G CA 0.633 45.805 45.100 0.120 0.000 0.645 55 G HN 1.399 nan 8.290 nan 0.000 0.498 56 S N 0.360 116.169 115.700 0.181 0.000 2.600 56 S HA 0.694 5.151 4.470 -0.022 0.000 0.265 56 S C 0.275 175.059 174.600 0.306 0.000 1.325 56 S CA 1.061 59.377 58.200 0.193 0.000 1.002 56 S CB 1.679 64.955 63.200 0.127 0.000 0.921 56 S HN 1.780 nan 8.310 nan 0.000 0.554 57 T N -0.778 113.889 114.554 0.187 0.000 2.896 57 T HA 0.710 5.047 4.350 -0.022 0.000 0.297 57 T C -1.244 173.395 174.700 -0.101 0.000 1.108 57 T CA -1.016 61.106 62.100 0.036 0.000 1.004 57 T CB 1.187 69.964 68.868 -0.152 0.000 1.159 57 T HN 0.734 nan 8.240 nan 0.000 0.499 58 N N -0.451 118.142 118.700 -0.178 0.000 2.416 58 N HA 0.715 5.442 4.740 -0.022 0.000 0.276 58 N C -2.015 173.347 175.510 -0.248 0.000 1.261 58 N CA -0.754 52.200 53.050 -0.161 0.000 0.790 58 N CB 1.653 40.342 38.487 0.336 0.000 1.554 58 N HN 0.642 nan 8.380 nan 0.000 0.481 59 Y N -0.548 119.909 120.300 0.263 0.000 2.524 59 Y HA 0.402 4.939 4.550 -0.021 0.000 0.347 59 Y C 0.121 176.147 175.900 0.211 0.000 1.005 59 Y CA -1.165 56.983 58.100 0.080 0.000 1.025 59 Y CB 1.010 39.498 38.460 0.045 0.000 1.275 59 Y HN 0.464 nan 8.280 nan 0.000 0.460 60 N N 1.103 119.952 118.700 0.248 0.000 2.138 60 N HA -0.125 4.602 4.740 -0.022 0.000 0.271 60 N C 0.759 176.413 175.510 0.240 0.000 1.272 60 N CA 0.950 54.164 53.050 0.274 0.000 0.819 60 N CB 0.867 39.414 38.487 0.099 0.000 1.052 60 N HN 0.808 nan 8.380 nan 0.000 0.479 61 S N 3.538 119.377 115.700 0.231 0.000 2.359 61 S HA -0.170 4.287 4.470 -0.022 0.000 0.224 61 S C 1.842 176.512 174.600 0.116 0.000 1.035 61 S CA 1.477 59.775 58.200 0.163 0.000 1.018 61 S CB -0.229 63.056 63.200 0.143 0.000 0.876 61 S HN 0.791 nan 8.310 nan 0.000 0.448 62 A N 0.478 123.363 122.820 0.108 0.000 2.015 62 A HA 0.125 4.432 4.320 -0.022 0.000 0.219 62 A C 1.876 179.491 177.584 0.052 0.000 1.163 62 A CA 0.988 53.071 52.037 0.076 0.000 0.646 62 A CB -0.321 18.725 19.000 0.076 0.000 0.806 62 A HN 0.486 nan 8.150 nan 0.000 0.448 63 L N -1.089 120.161 121.223 0.045 0.000 2.701 63 L HA 0.111 4.438 4.340 -0.022 0.000 0.238 63 L C 2.416 179.259 176.870 -0.046 0.000 1.106 63 L CA 0.607 55.446 54.840 -0.002 0.000 0.898 63 L CB -0.263 41.786 42.059 -0.016 0.000 1.188 63 L HN 0.593 nan 8.230 nan 0.000 0.508 64 M N -0.497 119.104 119.600 0.002 0.000 2.267 64 M HA -0.144 4.323 4.480 -0.022 0.000 0.263 64 M C 2.104 178.362 176.300 -0.070 0.000 1.063 64 M CA 2.243 57.530 55.300 -0.022 0.000 1.090 64 M CB -0.714 31.987 32.600 0.168 0.000 1.392 64 M HN 0.199 nan 8.290 nan 0.000 0.422 65 S N 0.320 116.002 115.700 -0.030 0.000 2.561 65 S HA 0.051 4.508 4.470 -0.022 0.000 0.225 65 S C 1.681 176.241 174.600 -0.067 0.000 0.977 65 S CA 0.211 58.393 58.200 -0.030 0.000 0.926 65 S CB -0.258 62.941 63.200 -0.003 0.000 0.769 65 S HN 0.740 nan 8.310 nan 0.000 0.533 66 R N -0.438 120.001 120.500 -0.102 0.000 2.509 66 R HA 0.471 4.798 4.340 -0.022 0.000 0.297 66 R C -0.353 175.834 176.300 -0.188 0.000 0.951 66 R CA -0.176 55.855 56.100 -0.116 0.000 1.103 66 R CB 0.409 30.660 30.300 -0.081 0.000 1.283 66 R HN 0.329 nan 8.270 nan 0.000 0.534 67 L N 1.749 122.792 121.223 -0.301 0.000 2.322 67 L HA 0.405 4.732 4.340 -0.022 0.000 0.279 67 L C -0.375 176.128 176.870 -0.612 0.000 1.036 67 L CA -0.519 54.041 54.840 -0.467 0.000 0.807 67 L CB 1.856 43.533 42.059 -0.637 0.000 1.226 67 L HN 0.054 nan 8.230 nan 0.000 0.433 68 S N 3.586 119.030 115.700 -0.426 0.000 2.603 68 S HA 0.592 5.049 4.470 -0.022 0.000 0.274 68 S C -0.974 173.592 174.600 -0.055 0.000 1.168 68 S CA -0.771 57.286 58.200 -0.238 0.000 0.963 68 S CB 1.194 64.341 63.200 -0.089 0.000 1.078 68 S HN 0.418 nan 8.310 nan 0.000 0.477 69 I N 3.580 124.260 120.570 0.184 0.000 2.339 69 I HA 0.561 4.718 4.170 -0.022 0.000 0.290 69 I C 0.321 176.567 176.117 0.215 0.000 0.994 69 I CA -0.248 61.164 61.300 0.187 0.000 1.191 69 I CB 1.827 39.994 38.000 0.279 0.000 1.343 69 I HN 0.923 nan 8.210 nan 0.000 0.458 70 S N 5.977 121.812 115.700 0.225 0.000 2.704 70 S HA 0.860 5.317 4.470 -0.022 0.000 0.296 70 S C -0.861 173.903 174.600 0.273 0.000 1.138 70 S CA -0.863 57.484 58.200 0.245 0.000 0.875 70 S CB 2.642 65.988 63.200 0.243 0.000 1.151 70 S HN 0.695 nan 8.310 nan 0.000 0.500 71 K N -0.588 119.950 120.400 0.231 0.000 2.548 71 K HA 0.588 4.895 4.320 -0.022 0.000 0.282 71 K C -2.272 174.427 176.600 0.165 0.000 1.006 71 K CA -0.773 55.567 56.287 0.089 0.000 0.892 71 K CB 1.657 34.151 32.500 -0.011 0.000 1.499 71 K HN 0.473 nan 8.250 nan 0.000 0.433 72 D N 0.857 121.307 120.400 0.084 0.000 2.375 72 D HA 0.231 4.858 4.640 -0.022 0.000 0.259 72 D C -0.344 175.967 176.300 0.018 0.000 1.235 72 D CA -0.375 53.695 54.000 0.117 0.000 0.924 72 D CB 0.906 41.843 40.800 0.228 0.000 1.143 72 D HN 0.569 nan 8.370 nan 0.000 0.529 73 N N 0.734 119.442 118.700 0.013 0.000 2.149 73 N HA -0.185 4.542 4.740 -0.022 0.000 0.188 73 N C 1.832 177.326 175.510 -0.026 0.000 1.019 73 N CA 1.371 54.412 53.050 -0.015 0.000 0.857 73 N CB -0.003 38.487 38.487 0.005 0.000 0.997 73 N HN 0.499 nan 8.380 nan 0.000 0.426 74 S N 0.167 115.864 115.700 -0.004 0.000 2.406 74 S HA 0.016 4.473 4.470 -0.022 0.000 0.228 74 S C 1.523 176.111 174.600 -0.019 0.000 1.020 74 S CA 0.735 58.930 58.200 -0.008 0.000 0.965 74 S CB -0.055 63.150 63.200 0.007 0.000 0.798 74 S HN 0.220 nan 8.310 nan 0.000 0.488 75 K N 0.866 121.259 120.400 -0.011 0.000 2.404 75 K HA 0.311 4.618 4.320 -0.022 0.000 0.194 75 K C -0.082 176.479 176.600 -0.065 0.000 1.023 75 K CA 0.298 56.576 56.287 -0.015 0.000 1.094 75 K CB 0.189 32.711 32.500 0.036 0.000 0.841 75 K HN 0.257 nan 8.250 nan 0.000 0.523 76 S N 1.637 117.273 115.700 -0.106 0.000 3.706 76 S HA -0.167 4.290 4.470 -0.022 0.000 0.363 76 S C -0.692 173.788 174.600 -0.200 0.000 0.999 76 S CA 0.693 58.784 58.200 -0.183 0.000 1.143 76 S CB -1.022 62.049 63.200 -0.216 0.000 0.902 76 S HN 0.439 nan 8.310 nan 0.000 0.476 77 Q N -0.369 119.299 119.800 -0.219 0.000 2.331 77 Q HA 0.684 5.011 4.340 -0.022 0.000 0.272 77 Q C -0.853 174.791 176.000 -0.594 0.000 1.062 77 Q CA -0.750 54.829 55.803 -0.374 0.000 0.806 77 Q CB 2.483 31.024 28.738 -0.328 0.000 1.312 77 Q HN 0.228 nan 8.270 nan 0.000 0.431 78 V N 2.721 122.270 119.914 -0.609 0.000 2.680 78 V HA 0.583 4.690 4.120 -0.022 0.000 0.309 78 V C -1.183 174.625 176.094 -0.476 0.000 1.052 78 V CA -0.670 61.341 62.300 -0.482 0.000 0.908 78 V CB 1.339 33.115 31.823 -0.078 0.000 1.001 78 V HN 0.563 nan 8.190 nan 0.000 0.431 79 F N 4.108 124.182 119.950 0.206 0.000 2.495 79 F HA 0.698 5.210 4.527 -0.026 0.000 0.327 79 F C -0.191 175.575 175.800 -0.056 0.000 1.103 79 F CA -0.785 57.266 58.000 0.084 0.000 0.949 79 F CB 1.692 40.699 39.000 0.011 0.000 1.142 79 F HN 0.297 nan 8.300 nan 0.000 0.457 80 L N 4.078 125.163 121.223 -0.230 0.000 2.341 80 L HA 0.634 4.961 4.340 -0.022 0.000 0.278 80 L C -1.246 175.410 176.870 -0.357 0.000 1.005 80 L CA -0.413 54.077 54.840 -0.582 0.000 0.818 80 L CB 1.254 42.452 42.059 -1.436 0.000 1.259 80 L HN 0.630 nan 8.230 nan 0.000 0.418 81 K N 6.483 126.718 120.400 -0.275 0.000 2.371 81 K HA 0.605 4.912 4.320 -0.022 0.000 0.251 81 K C -1.354 175.103 176.600 -0.239 0.000 0.934 81 K CA -0.754 55.398 56.287 -0.225 0.000 0.798 81 K CB 2.938 35.348 32.500 -0.151 0.000 1.204 81 K HN 0.644 nan 8.250 nan 0.000 0.427 82 M N 2.330 121.800 119.600 -0.216 0.000 2.371 82 M HA 0.351 4.818 4.480 -0.022 0.000 0.287 82 M C -1.828 174.389 176.300 -0.138 0.000 1.149 82 M CA -0.584 54.606 55.300 -0.184 0.000 0.929 82 M CB 1.936 34.423 32.600 -0.187 0.000 1.683 82 M HN 0.524 nan 8.290 nan 0.000 0.470 83 N N 1.159 119.793 118.700 -0.110 0.000 2.485 83 N HA 0.503 5.230 4.740 -0.022 0.000 0.280 83 N C -0.846 174.627 175.510 -0.061 0.000 1.205 83 N CA -0.334 52.667 53.050 -0.082 0.000 0.959 83 N CB 1.546 39.990 38.487 -0.071 0.000 1.206 83 N HN 0.821 nan 8.380 nan 0.000 0.545 84 S N -0.343 115.329 115.700 -0.046 0.000 3.608 84 S HA -0.165 4.292 4.470 -0.022 0.000 0.382 84 S C -0.008 174.579 174.600 -0.023 0.000 0.945 84 S CA 0.090 58.272 58.200 -0.030 0.000 1.256 84 S CB -1.616 61.569 63.200 -0.025 0.000 0.913 84 S HN 0.351 nan 8.310 nan 0.000 0.518 85 L N 1.222 122.431 121.223 -0.024 0.000 2.426 85 L HA 0.250 4.577 4.340 -0.022 0.000 0.271 85 L C 0.963 177.838 176.870 0.007 0.000 1.169 85 L CA 0.107 54.940 54.840 -0.012 0.000 0.836 85 L CB 0.433 42.479 42.059 -0.021 0.000 1.112 85 L HN 0.461 nan 8.230 nan 0.000 0.465 86 Q N 0.814 120.627 119.800 0.021 0.000 2.306 86 Q HA 0.316 4.643 4.340 -0.022 0.000 0.269 86 Q C 0.846 176.873 176.000 0.046 0.000 1.053 86 Q CA -0.790 55.031 55.803 0.030 0.000 0.879 86 Q CB 1.461 30.216 28.738 0.029 0.000 1.344 86 Q HN 0.557 nan 8.270 nan 0.000 0.464 87 T N 0.208 114.791 114.554 0.049 0.000 2.635 87 T HA -0.220 4.117 4.350 -0.022 0.000 0.267 87 T C 0.899 175.641 174.700 0.070 0.000 1.040 87 T CA 1.926 64.064 62.100 0.064 0.000 1.156 87 T CB -0.352 68.550 68.868 0.056 0.000 0.863 87 T HN 0.658 nan 8.240 nan 0.000 0.430 88 D N 0.993 121.429 120.400 0.059 0.000 2.360 88 D HA -0.151 4.476 4.640 -0.022 0.000 0.192 88 D C 1.603 177.947 176.300 0.073 0.000 1.025 88 D CA 1.262 55.297 54.000 0.060 0.000 0.903 88 D CB -0.254 40.576 40.800 0.049 0.000 0.900 88 D HN 0.390 nan 8.370 nan 0.000 0.452 89 D N -0.678 119.775 120.400 0.087 0.000 2.355 89 D HA -0.019 4.608 4.640 -0.022 0.000 0.218 89 D C 0.083 176.498 176.300 0.191 0.000 1.004 89 D CA 0.330 54.411 54.000 0.136 0.000 0.880 89 D CB -0.165 40.708 40.800 0.121 0.000 0.911 89 D HN 0.147 nan 8.370 nan 0.000 0.528 90 T N 1.566 116.203 114.554 0.139 0.000 2.831 90 T HA 0.367 4.704 4.350 -0.022 0.000 0.291 90 T C 0.285 175.062 174.700 0.128 0.000 0.981 90 T CA 0.149 62.335 62.100 0.144 0.000 1.174 90 T CB 0.686 69.625 68.868 0.118 0.000 0.929 90 T HN 0.177 nan 8.240 nan 0.000 0.532 91 A N 3.106 126.025 122.820 0.166 0.000 2.522 91 A HA 0.575 4.882 4.320 -0.022 0.000 0.291 91 A C -1.147 176.484 177.584 0.078 0.000 1.039 91 A CA -0.849 51.208 52.037 0.033 0.000 0.643 91 A CB 0.795 19.660 19.000 -0.224 0.000 1.310 91 A HN 0.561 nan 8.150 nan 0.000 0.436 92 V N 1.126 121.003 119.914 -0.062 0.000 2.432 92 V HA 0.445 4.552 4.120 -0.022 0.000 0.275 92 V C -1.159 174.787 176.094 -0.246 0.000 1.043 92 V CA 0.001 62.230 62.300 -0.118 0.000 0.925 92 V CB 0.507 32.199 31.823 -0.218 0.000 0.985 92 V HN 0.640 nan 8.190 nan 0.000 0.466 93 Y N 4.619 124.820 120.300 -0.165 0.000 2.331 93 Y HA 0.594 5.133 4.550 -0.017 0.000 0.338 93 Y C -0.301 175.609 175.900 0.017 0.000 0.976 93 Y CA -0.678 57.443 58.100 0.035 0.000 1.137 93 Y CB 1.156 39.687 38.460 0.119 0.000 1.172 93 Y HN 0.541 nan 8.280 nan 0.000 0.478 94 Y N 1.760 122.276 120.300 0.360 0.000 2.409 94 Y HA 0.552 5.092 4.550 -0.017 0.000 0.339 94 Y C 0.233 176.100 175.900 -0.054 0.000 1.033 94 Y CA -1.418 56.812 58.100 0.217 0.000 1.094 94 Y CB 1.134 39.795 38.460 0.335 0.000 1.210 94 Y HN 0.631 nan 8.280 nan 0.000 0.456 95 c N 0.652 119.081 118.600 -0.284 0.000 2.366 95 c HA 0.997 5.554 4.570 -0.022 0.000 0.345 95 c C 0.032 173.822 174.090 -0.501 0.000 1.209 95 c CA -0.901 54.962 56.329 -0.777 0.000 2.050 95 c CB 0.136 41.903 42.510 -1.238 0.000 2.359 95 c HN 0.991 nan 8.230 nan 0.000 0.527 96 A N 2.442 124.876 122.820 -0.644 0.000 2.422 96 A HA 0.708 5.015 4.320 -0.022 0.000 0.302 96 A C -0.579 176.710 177.584 -0.491 0.000 1.041 96 A CA -0.564 51.022 52.037 -0.753 0.000 0.708 96 A CB 0.931 19.002 19.000 -1.548 0.000 1.257 96 A HN 1.039 nan 8.150 nan 0.000 0.414 97 K N 2.403 122.577 120.400 -0.376 0.000 2.270 97 K HA 0.256 4.563 4.320 -0.022 0.000 0.276 97 K C -0.629 175.911 176.600 -0.099 0.000 1.023 97 K CA -0.239 55.857 56.287 -0.319 0.000 0.955 97 K CB 0.253 32.386 32.500 -0.611 0.000 0.975 97 K HN 0.897 nan 8.250 nan 0.000 0.471 98 H N 2.189 121.190 119.070 -0.115 0.000 2.764 98 H HA 0.010 4.554 4.556 -0.021 0.000 0.341 98 H C -1.137 174.297 175.328 0.177 0.000 1.072 98 H CA -0.455 55.609 56.048 0.026 0.000 1.444 98 H CB 0.655 30.443 29.762 0.043 0.000 1.458 98 H HN 0.592 nan 8.280 nan 0.000 0.572 99 W N 3.067 124.421 121.300 0.090 0.000 2.839 99 W HA 0.418 5.065 4.660 -0.022 0.000 0.334 99 W C -0.400 176.114 176.519 -0.009 0.000 1.064 99 W CA 0.396 57.786 57.345 0.075 0.000 1.236 99 W CB 1.212 30.697 29.460 0.041 0.000 1.405 99 W HN 0.990 nan 8.180 nan 0.000 0.478 100 G N 2.716 110.831 108.800 -1.140 0.000 2.795 100 G HA2 0.441 4.388 3.960 -0.022 0.000 0.664 100 G HA3 0.441 4.388 3.960 -0.022 0.000 0.664 100 G C 0.224 174.335 174.900 -1.315 0.000 1.381 100 G CA 0.057 44.228 45.100 -1.548 0.000 0.853 100 G HN 2.397 nan 8.290 nan 0.000 0.545 101 G N -1.377 106.282 108.800 -1.901 0.000 2.828 101 G HA2 0.172 4.119 3.960 -0.022 0.000 0.463 101 G HA3 0.172 4.119 3.960 -0.022 0.000 0.463 101 G C 0.249 174.866 174.900 -0.473 0.000 1.394 101 G CA 0.904 45.290 45.100 -1.189 0.000 0.862 101 G HN 2.223 nan 8.290 nan 0.000 0.540 102 Y N 0.016 120.034 120.300 -0.469 0.000 2.610 102 Y HA 0.362 4.899 4.550 -0.021 0.000 0.234 102 Y C 2.840 178.598 175.900 -0.237 0.000 1.050 102 Y CA 2.224 60.111 58.100 -0.356 0.000 1.381 102 Y CB -0.513 37.701 38.460 -0.411 0.000 1.187 102 Y HN 0.719 nan 8.280 nan 0.000 0.495 103 Y N -0.727 119.517 120.300 -0.094 0.000 2.478 103 Y HA 0.471 5.008 4.550 -0.022 0.000 0.261 103 Y C -0.292 175.549 175.900 -0.099 0.000 1.127 103 Y CA -0.726 57.245 58.100 -0.214 0.000 1.288 103 Y CB -0.321 37.984 38.460 -0.258 0.000 1.084 103 Y HN -0.117 nan 8.280 nan 0.000 0.530 104 I N 4.316 124.900 120.570 0.023 0.000 2.418 104 I HA 0.360 4.517 4.170 -0.022 0.000 0.287 104 I C -2.508 173.604 176.117 -0.009 0.000 1.008 104 I CA -2.608 58.765 61.300 0.123 0.000 1.104 104 I CB 1.942 40.028 38.000 0.142 0.000 1.264 104 I HN -0.168 nan 8.210 nan 0.000 0.438 105 P HA 0.013 nan 4.420 nan 0.000 0.271 105 P C -0.080 177.228 177.300 0.013 0.000 1.216 105 P CA -0.024 62.972 63.100 -0.173 0.000 0.776 105 P CB 0.626 32.082 31.700 -0.408 0.000 0.881 106 Y N 1.478 121.737 120.300 -0.069 0.000 2.352 106 Y HA 0.152 4.689 4.550 -0.022 0.000 0.292 106 Y C 1.924 177.913 175.900 0.149 0.000 1.136 106 Y CA 0.986 59.104 58.100 0.029 0.000 1.227 106 Y CB -0.730 37.739 38.460 0.014 0.000 0.991 106 Y HN 0.583 nan 8.280 nan 0.000 0.545 107 G N -1.324 107.683 108.800 0.345 0.000 2.340 107 G HA2 0.438 4.385 3.960 -0.022 0.000 0.299 107 G HA3 0.438 4.385 3.960 -0.022 0.000 0.299 107 G C -1.527 173.509 174.900 0.227 0.000 1.291 107 G CA -1.117 44.143 45.100 0.266 0.000 0.841 107 G HN -0.104 nan 8.290 nan 0.000 0.500 108 M N 2.077 121.791 119.600 0.190 0.000 2.072 108 M HA 0.295 4.762 4.480 -0.022 0.000 0.331 108 M C 0.280 176.671 176.300 0.150 0.000 1.004 108 M CA -0.785 54.572 55.300 0.095 0.000 0.952 108 M CB 1.838 34.358 32.600 -0.135 0.000 1.511 108 M HN 0.681 nan 8.290 nan 0.000 0.422 109 D N 0.504 120.934 120.400 0.051 0.000 2.240 109 D HA -0.017 4.610 4.640 -0.022 0.000 0.206 109 D C 0.209 176.356 176.300 -0.255 0.000 0.963 109 D CA 1.170 55.085 54.000 -0.141 0.000 0.863 109 D CB 0.289 40.895 40.800 -0.323 0.000 0.973 109 D HN 0.491 nan 8.370 nan 0.000 0.501 110 H N -1.204 117.858 119.070 -0.013 0.000 2.637 110 H HA 0.353 4.896 4.556 -0.022 0.000 0.363 110 H C -1.038 174.306 175.328 0.027 0.000 1.131 110 H CA -0.704 55.374 56.048 0.049 0.000 1.183 110 H CB 1.310 31.021 29.762 -0.085 0.000 1.637 110 H HN 0.005 nan 8.280 nan 0.000 0.531 111 W N 0.426 121.746 121.300 0.032 0.000 2.864 111 W HA 0.487 5.132 4.660 -0.024 0.000 0.343 111 W C 0.588 177.138 176.519 0.053 0.000 1.109 111 W CA -0.681 56.670 57.345 0.009 0.000 1.192 111 W CB 1.318 30.750 29.460 -0.047 0.000 1.426 111 W HN 0.689 nan 8.180 nan 0.000 0.529 112 G N 0.426 109.388 108.800 0.271 0.000 2.599 112 G HA2 0.126 4.073 3.960 -0.022 0.000 0.264 112 G HA3 0.126 4.073 3.960 -0.022 0.000 0.264 112 G C 0.314 175.406 174.900 0.320 0.000 1.200 112 G CA -0.388 44.841 45.100 0.216 0.000 0.896 112 G HN 0.629 nan 8.290 nan 0.000 0.536 113 Q N -0.504 119.420 119.800 0.207 0.000 2.291 113 Q HA 0.157 4.484 4.340 -0.022 0.000 0.205 113 Q C 1.326 177.438 176.000 0.187 0.000 0.970 113 Q CA 0.901 56.819 55.803 0.191 0.000 0.876 113 Q CB -0.101 28.695 28.738 0.097 0.000 0.935 113 Q HN 1.062 nan 8.270 nan 0.000 0.455 114 G N -0.038 108.819 108.800 0.094 0.000 2.692 114 G HA2 -0.185 3.762 3.960 -0.022 0.000 0.686 114 G HA3 -0.185 3.762 3.960 -0.022 0.000 0.686 114 G C -0.753 174.083 174.900 -0.107 0.000 1.243 114 G CA -0.253 44.693 45.100 -0.256 0.000 0.782 114 G HN 0.075 nan 8.290 nan 0.000 0.625 115 T N 0.580 115.093 114.554 -0.067 0.000 2.876 115 T HA 0.759 5.096 4.350 -0.022 0.000 0.289 115 T C 0.241 174.948 174.700 0.013 0.000 1.014 115 T CA 0.347 62.443 62.100 -0.008 0.000 0.986 115 T CB 1.323 70.212 68.868 0.035 0.000 1.021 115 T HN 0.967 nan 8.240 nan 0.000 0.458 116 T N 3.447 117.994 114.554 -0.012 0.000 2.767 116 T HA 0.582 4.919 4.350 -0.022 0.000 0.284 116 T C -0.574 174.126 174.700 0.001 0.000 0.973 116 T CA -0.496 61.606 62.100 0.003 0.000 0.996 116 T CB 1.061 69.905 68.868 -0.039 0.000 0.927 116 T HN 0.417 nan 8.240 nan 0.000 0.456 117 V N 3.982 123.934 119.914 0.063 0.000 2.444 117 V HA 0.434 4.541 4.120 -0.022 0.000 0.294 117 V C 0.090 176.212 176.094 0.047 0.000 1.022 117 V CA -0.762 61.552 62.300 0.024 0.000 0.850 117 V CB 1.865 33.678 31.823 -0.017 0.000 0.992 117 V HN 0.979 nan 8.190 nan 0.000 0.426 118 T N 4.383 118.935 114.554 -0.003 0.000 2.771 118 T HA 0.481 4.818 4.350 -0.022 0.000 0.281 118 T C -0.194 174.546 174.700 0.068 0.000 0.982 118 T CA -0.397 61.724 62.100 0.036 0.000 0.978 118 T CB 1.564 70.411 68.868 -0.035 0.000 0.930 118 T HN 0.322 nan 8.240 nan 0.000 0.447 119 V N 3.616 123.589 119.914 0.100 0.000 2.368 119 V HA 0.687 4.794 4.120 -0.022 0.000 0.266 119 V C 0.262 176.434 176.094 0.131 0.000 1.045 119 V CA -0.239 62.115 62.300 0.090 0.000 0.899 119 V CB 0.650 32.514 31.823 0.070 0.000 1.006 119 V HN 0.973 nan 8.190 nan 0.000 0.470 120 S N 2.934 118.719 115.700 0.143 0.000 2.558 120 S HA 0.315 4.772 4.470 -0.022 0.000 0.277 120 S C 0.635 175.317 174.600 0.136 0.000 1.143 120 S CA 0.093 58.401 58.200 0.179 0.000 0.865 120 S CB 2.000 65.430 63.200 0.382 0.000 1.102 120 S HN 0.911 nan 8.310 nan 0.000 0.454 121 S N 2.231 117.980 115.700 0.082 0.000 2.558 121 S HA 0.473 4.930 4.470 -0.022 0.000 0.217 121 S C 0.942 175.573 174.600 0.052 0.000 0.975 121 S CA 0.283 58.515 58.200 0.053 0.000 0.912 121 S CB -0.231 62.981 63.200 0.019 0.000 0.776 121 S HN 1.206 nan 8.310 nan 0.000 0.526 122 A N 2.138 124.990 122.820 0.053 0.000 2.346 122 A HA 0.645 4.952 4.320 -0.022 0.000 0.252 122 A C 0.574 178.256 177.584 0.164 0.000 1.089 122 A CA -0.294 51.748 52.037 0.007 0.000 0.797 122 A CB 0.232 19.058 19.000 -0.290 0.000 1.047 122 A HN 0.594 nan 8.150 nan 0.000 0.494 123 S N -0.273 115.513 115.700 0.142 0.000 2.651 123 S HA 0.533 4.990 4.470 -0.022 0.000 0.291 123 S C 0.191 174.968 174.600 0.296 0.000 1.141 123 S CA -0.535 57.776 58.200 0.184 0.000 1.027 123 S CB 1.002 64.265 63.200 0.106 0.000 1.043 123 S HN 0.706 nan 8.310 nan 0.000 0.530 124 T N 1.910 116.607 114.554 0.239 0.000 2.946 124 T HA 0.248 4.585 4.350 -0.022 0.000 0.311 124 T C -0.149 174.697 174.700 0.243 0.000 1.063 124 T CA 0.499 62.748 62.100 0.247 0.000 1.139 124 T CB -0.077 68.879 68.868 0.147 0.000 0.994 124 T HN 0.572 nan 8.240 nan 0.000 0.547 125 K N 1.364 121.943 120.400 0.298 0.000 2.553 125 K HA 0.531 4.838 4.320 -0.022 0.000 0.250 125 K C 0.017 176.708 176.600 0.151 0.000 0.953 125 K CA -0.389 56.022 56.287 0.207 0.000 0.800 125 K CB 1.575 34.186 32.500 0.184 0.000 1.243 125 K HN 0.683 nan 8.250 nan 0.000 0.435 126 G N 3.414 112.272 108.800 0.098 0.000 2.569 126 G HA2 0.351 4.298 3.960 -0.022 0.000 0.249 126 G HA3 0.351 4.298 3.960 -0.022 0.000 0.249 126 G C -2.313 172.545 174.900 -0.071 0.000 1.216 126 G CA -0.993 44.098 45.100 -0.015 0.000 0.845 126 G HN 0.457 nan 8.290 nan 0.000 0.568 127 P HA 0.248 nan 4.420 nan 0.000 0.284 127 P C -0.430 176.795 177.300 -0.125 0.000 1.253 127 P CA -0.393 62.654 63.100 -0.087 0.000 0.800 127 P CB 1.513 33.096 31.700 -0.195 0.000 0.961 128 S N 1.097 116.709 115.700 -0.147 0.000 2.523 128 S HA 0.339 4.796 4.470 -0.022 0.000 0.275 128 S C 0.155 174.385 174.600 -0.617 0.000 1.281 128 S CA -0.524 57.449 58.200 -0.379 0.000 1.050 128 S CB 0.462 63.454 63.200 -0.345 0.000 0.937 128 S HN 0.237 nan 8.310 nan 0.000 0.492 129 V N 4.360 123.855 119.914 -0.698 0.000 2.409 129 V HA 0.546 4.653 4.120 -0.022 0.000 0.291 129 V C -1.032 174.710 176.094 -0.586 0.000 1.020 129 V CA -0.650 61.333 62.300 -0.527 0.000 0.848 129 V CB 0.466 32.128 31.823 -0.267 0.000 0.990 129 V HN 0.727 nan 8.190 nan 0.000 0.430 130 F N 5.578 125.542 119.950 0.024 0.000 2.532 130 F HA 0.673 5.189 4.527 -0.018 0.000 0.321 130 F C -2.210 173.618 175.800 0.048 0.000 1.089 130 F CA -2.980 55.039 58.000 0.033 0.000 0.926 130 F CB 1.921 40.943 39.000 0.037 0.000 1.168 130 F HN 0.276 nan 8.300 nan 0.000 0.459 131 P HA 0.207 nan 4.420 nan 0.000 0.275 131 P C -0.894 176.512 177.300 0.178 0.000 1.228 131 P CA -0.120 63.091 63.100 0.184 0.000 0.786 131 P CB 1.149 32.941 31.700 0.154 0.000 0.927 132 L N 2.120 123.451 121.223 0.181 0.000 2.297 132 L HA 0.453 4.780 4.340 -0.022 0.000 0.277 132 L C 0.741 177.680 176.870 0.115 0.000 1.040 132 L CA -0.853 54.071 54.840 0.141 0.000 0.867 132 L CB 0.871 43.022 42.059 0.153 0.000 1.244 132 L HN 0.367 nan 8.230 nan 0.000 0.433 133 A N 5.767 128.640 122.820 0.087 0.000 2.409 133 A HA 0.604 4.911 4.320 -0.022 0.000 0.262 133 A C -1.793 175.817 177.584 0.043 0.000 1.113 133 A CA -0.962 51.117 52.037 0.071 0.000 0.790 133 A CB -0.294 18.743 19.000 0.063 0.000 1.046 133 A HN 0.480 nan 8.150 nan 0.000 0.496 143 T N 0.633 115.177 114.554 -0.017 0.000 2.921 143 T HA 0.726 5.063 4.350 -0.022 0.000 0.297 143 T C -0.736 173.942 174.700 -0.037 0.000 1.013 143 T CA 0.168 62.251 62.100 -0.030 0.000 0.990 143 T CB 1.922 70.774 68.868 -0.026 0.000 1.023 143 T HN 0.959 nan 8.240 nan 0.000 0.447 144 A N 2.149 124.931 122.820 -0.063 0.000 2.359 144 A HA 0.881 5.188 4.320 -0.022 0.000 0.303 144 A C -0.297 177.216 177.584 -0.119 0.000 1.066 144 A CA -0.796 51.197 52.037 -0.074 0.000 0.730 144 A CB 1.111 20.069 19.000 -0.070 0.000 1.211 144 A HN 1.047 nan 8.150 nan 0.000 0.439 145 A N 2.055 124.822 122.820 -0.089 0.000 2.301 145 A HA 0.737 5.044 4.320 -0.022 0.000 0.298 145 A C -0.299 177.221 177.584 -0.107 0.000 1.185 145 A CA -0.240 51.736 52.037 -0.101 0.000 0.830 145 A CB -0.056 18.923 19.000 -0.035 0.000 1.112 145 A HN 1.921 nan 8.150 nan 0.000 0.508 146 L N 0.127 121.246 121.223 -0.174 0.000 2.359 146 L HA 1.090 5.417 4.340 -0.022 0.000 0.256 146 L C 0.027 176.862 176.870 -0.059 0.000 1.026 146 L CA -0.118 54.658 54.840 -0.106 0.000 0.828 146 L CB 1.525 43.486 42.059 -0.163 0.000 1.406 146 L HN 1.098 nan 8.230 nan 0.000 0.413 147 G N -1.286 107.626 108.800 0.187 0.000 2.554 147 G HA2 0.583 4.530 3.960 -0.022 0.000 0.306 147 G HA3 0.583 4.530 3.960 -0.022 0.000 0.306 147 G C -1.991 173.206 174.900 0.495 0.000 1.320 147 G CA -0.465 44.902 45.100 0.446 0.000 0.800 147 G HN 0.819 nan 8.290 nan 0.000 0.481 148 c N -0.478 118.367 118.600 0.407 0.000 2.498 148 c HA 0.712 5.269 4.570 -0.022 0.000 0.316 148 c C -0.408 173.794 174.090 0.186 0.000 1.209 148 c CA -0.566 55.879 56.329 0.194 0.000 1.518 148 c CB 0.842 43.345 42.510 -0.013 0.000 2.147 148 c HN 0.748 nan 8.230 nan 0.000 0.483 149 L N 4.039 125.372 121.223 0.185 0.000 2.264 149 L HA 0.672 4.999 4.340 -0.022 0.000 0.289 149 L C -0.588 176.373 176.870 0.151 0.000 1.044 149 L CA 0.263 55.225 54.840 0.204 0.000 0.807 149 L CB 1.001 43.222 42.059 0.269 0.000 1.192 149 L HN 0.528 nan 8.230 nan 0.000 0.425 150 V N 6.124 126.120 119.914 0.136 0.000 2.326 150 V HA 0.476 4.583 4.120 -0.022 0.000 0.281 150 V C -0.062 176.165 176.094 0.221 0.000 1.015 150 V CA -0.658 61.689 62.300 0.078 0.000 0.823 150 V CB 1.065 32.887 31.823 -0.001 0.000 1.009 150 V HN 0.743 nan 8.190 nan 0.000 0.436 151 K N 2.769 123.279 120.400 0.184 0.000 2.375 151 K HA 0.482 4.789 4.320 -0.022 0.000 0.249 151 K C -0.951 175.774 176.600 0.208 0.000 0.942 151 K CA -0.584 55.843 56.287 0.233 0.000 0.806 151 K CB 1.398 34.063 32.500 0.276 0.000 1.227 151 K HN 0.591 nan 8.250 nan 0.000 0.430 152 D N 2.092 122.578 120.400 0.143 0.000 2.848 152 D HA -0.218 4.409 4.640 -0.022 0.000 0.245 152 D C -1.430 174.943 176.300 0.122 0.000 1.122 152 D CA 1.239 55.289 54.000 0.082 0.000 0.769 152 D CB -1.337 39.516 40.800 0.088 0.000 1.025 152 D HN 0.487 nan 8.370 nan 0.000 0.423 153 Y N -1.371 118.965 120.300 0.059 0.000 2.477 153 Y HA 0.763 5.299 4.550 -0.024 0.000 0.347 153 Y C -1.321 174.730 175.900 0.251 0.000 0.981 153 Y CA -1.717 56.369 58.100 -0.023 0.000 1.033 153 Y CB 1.579 39.830 38.460 -0.347 0.000 1.245 153 Y HN -0.041 nan 8.280 nan 0.000 0.455 154 F N 5.818 125.881 119.950 0.190 0.000 2.581 154 F HA 0.770 5.286 4.527 -0.019 0.000 0.311 154 F C -2.897 173.123 175.800 0.368 0.000 1.113 154 F CA -2.483 55.683 58.000 0.275 0.000 0.935 154 F CB 2.651 41.755 39.000 0.173 0.000 1.232 154 F HN 0.431 nan 8.300 nan 0.000 0.445 155 P HA 0.205 nan 4.420 nan 0.000 0.306 155 P C -0.933 176.293 177.300 -0.123 0.000 1.309 155 P CA -0.278 62.345 63.100 -0.794 0.000 0.759 155 P CB 1.018 32.192 31.700 -0.877 0.000 1.314 156 E N 0.149 120.149 120.200 -0.333 0.000 2.392 156 E HA 0.205 4.542 4.350 -0.022 0.000 0.259 156 E C -1.791 174.742 176.600 -0.111 0.000 1.108 156 E CA -0.950 55.341 56.400 -0.181 0.000 0.916 156 E CB -0.370 29.137 29.700 -0.321 0.000 0.989 156 E HN 0.422 nan 8.360 nan 0.000 0.432 157 P HA 0.252 nan 4.420 nan 0.000 0.286 157 P C -0.766 176.521 177.300 -0.023 0.000 1.292 157 P CA -0.571 62.511 63.100 -0.030 0.000 0.842 157 P CB 1.033 32.705 31.700 -0.048 0.000 1.207 158 V N -3.760 116.089 119.914 -0.107 0.000 2.815 158 V HA 0.775 4.882 4.120 -0.022 0.000 0.314 158 V C -0.022 176.004 176.094 -0.113 0.000 1.064 158 V CA -0.619 61.569 62.300 -0.187 0.000 0.952 158 V CB 1.224 32.771 31.823 -0.461 0.000 1.020 158 V HN 0.693 nan 8.190 nan 0.000 0.439 159 T N 1.893 116.386 114.554 -0.102 0.000 2.888 159 T HA 0.751 5.088 4.350 -0.022 0.000 0.284 159 T C -0.972 173.672 174.700 -0.092 0.000 1.017 159 T CA -0.351 61.705 62.100 -0.073 0.000 1.022 159 T CB 1.444 70.277 68.868 -0.057 0.000 1.013 159 T HN 0.862 nan 8.240 nan 0.000 0.465 160 V N 4.175 124.047 119.914 -0.071 0.000 2.686 160 V HA 0.778 4.885 4.120 -0.022 0.000 0.306 160 V C -0.263 175.781 176.094 -0.083 0.000 1.065 160 V CA -0.775 61.457 62.300 -0.113 0.000 0.894 160 V CB 1.873 33.645 31.823 -0.085 0.000 1.004 160 V HN 1.151 nan 8.190 nan 0.000 0.424 161 S N 2.614 118.214 115.700 -0.165 0.000 2.618 161 S HA 0.823 5.280 4.470 -0.022 0.000 0.277 161 S C -1.980 172.504 174.600 -0.194 0.000 1.138 161 S CA -0.807 57.358 58.200 -0.058 0.000 0.844 161 S CB 1.923 65.116 63.200 -0.012 0.000 1.127 161 S HN 0.524 nan 8.310 nan 0.000 0.474 162 W N 1.120 122.432 121.300 0.021 0.000 2.600 162 W HA 0.563 5.213 4.660 -0.017 0.000 0.325 162 W C -0.291 176.257 176.519 0.049 0.000 1.034 162 W CA -0.173 57.200 57.345 0.047 0.000 1.226 162 W CB 1.000 30.496 29.460 0.061 0.000 1.379 162 W HN 0.855 nan 8.180 nan 0.000 0.466 163 N N 2.188 121.035 118.700 0.245 0.000 2.696 163 N HA -0.236 4.491 4.740 -0.022 0.000 0.256 163 N C 0.320 175.881 175.510 0.085 0.000 1.031 163 N CA 1.516 54.655 53.050 0.149 0.000 0.730 163 N CB -1.714 36.871 38.487 0.163 0.000 0.894 163 N HN 0.564 nan 8.380 nan 0.000 0.544 164 S N -2.797 112.930 115.700 0.045 0.000 3.257 164 S HA -0.206 4.251 4.470 -0.022 0.000 0.300 164 S C 1.384 176.003 174.600 0.031 0.000 1.275 164 S CA 2.084 60.295 58.200 0.020 0.000 1.023 164 S CB -1.423 61.784 63.200 0.012 0.000 1.180 164 S HN 1.811 nan 8.310 nan 0.000 0.660 165 G N -0.684 108.154 108.800 0.063 0.000 2.179 165 G HA2 -0.046 3.901 3.960 -0.022 0.000 0.220 165 G HA3 -0.046 3.901 3.960 -0.022 0.000 0.220 165 G C 0.831 175.771 174.900 0.066 0.000 0.990 165 G CA 0.924 46.062 45.100 0.064 0.000 0.646 165 G HN 1.539 nan 8.290 nan 0.000 0.517 166 A N -0.565 122.297 122.820 0.071 0.000 1.898 166 A HA 0.455 4.762 4.320 -0.022 0.000 0.216 166 A C 1.374 179.001 177.584 0.072 0.000 1.181 166 A CA 1.692 53.764 52.037 0.058 0.000 0.620 166 A CB -0.086 18.943 19.000 0.049 0.000 0.819 166 A HN 1.243 nan 8.150 nan 0.000 0.442 167 L N 0.562 121.856 121.223 0.118 0.000 2.312 167 L HA 0.341 4.668 4.340 -0.022 0.000 0.287 167 L C 0.951 177.880 176.870 0.097 0.000 1.091 167 L CA 0.522 55.432 54.840 0.116 0.000 0.846 167 L CB 0.665 42.834 42.059 0.185 0.000 1.219 167 L HN 0.209 nan 8.230 nan 0.000 0.439 168 T N 0.816 115.393 114.554 0.039 0.000 3.046 168 T HA 0.155 4.492 4.350 -0.022 0.000 0.242 168 T C 0.773 175.447 174.700 -0.044 0.000 1.018 168 T CA 0.270 62.378 62.100 0.013 0.000 1.131 168 T CB 0.253 69.125 68.868 0.008 0.000 0.904 168 T HN 0.594 nan 8.240 nan 0.000 0.459 169 S N 0.406 116.072 115.700 -0.056 0.000 2.585 169 S HA 0.435 4.892 4.470 -0.022 0.000 0.273 169 S C 1.362 175.870 174.600 -0.153 0.000 1.339 169 S CA 0.201 58.346 58.200 -0.092 0.000 1.028 169 S CB 0.624 63.785 63.200 -0.065 0.000 0.906 169 S HN 0.717 nan 8.310 nan 0.000 0.528 170 G N 0.663 109.345 108.800 -0.196 0.000 2.203 170 G HA2 -0.228 3.719 3.960 -0.022 0.000 0.263 170 G HA3 -0.228 3.719 3.960 -0.022 0.000 0.263 170 G C 0.012 174.697 174.900 -0.359 0.000 1.012 170 G CA 0.212 45.156 45.100 -0.260 0.000 0.749 170 G HN 0.648 nan 8.290 nan 0.000 0.512 171 V N 1.448 121.147 119.914 -0.358 0.000 2.481 171 V HA 0.574 4.681 4.120 -0.022 0.000 0.286 171 V C 0.054 175.889 176.094 -0.432 0.000 1.042 171 V CA -0.727 61.389 62.300 -0.306 0.000 0.928 171 V CB 1.623 33.376 31.823 -0.117 0.000 0.986 171 V HN 0.368 nan 8.190 nan 0.000 0.462 172 H N 2.054 121.053 119.070 -0.117 0.000 3.078 172 H HA 0.358 4.900 4.556 -0.022 0.000 0.319 172 H C -0.522 174.663 175.328 -0.238 0.000 0.995 172 H CA -0.436 55.462 56.048 -0.251 0.000 1.417 172 H CB 1.805 31.332 29.762 -0.391 0.000 1.598 172 H HN 0.558 nan 8.280 nan 0.000 0.515 173 T N 4.903 119.428 114.554 -0.048 0.000 2.743 173 T HA 0.281 4.618 4.350 -0.022 0.000 0.292 173 T C 0.464 175.139 174.700 -0.041 0.000 0.972 173 T CA -0.440 61.681 62.100 0.035 0.000 0.967 173 T CB 0.130 69.050 68.868 0.087 0.000 0.926 173 T HN 0.167 nan 8.240 nan 0.000 0.459 174 F N 3.732 123.760 119.950 0.130 0.000 2.418 174 F HA 0.329 4.842 4.527 -0.023 0.000 0.341 174 F C -1.522 174.339 175.800 0.102 0.000 1.120 174 F CA -2.211 55.850 58.000 0.101 0.000 1.232 174 F CB 0.092 39.146 39.000 0.090 0.000 1.175 174 F HN 0.349 nan 8.300 nan 0.000 0.569 175 P HA -0.004 nan 4.420 nan 0.000 0.263 175 P C -0.842 176.600 177.300 0.237 0.000 1.168 175 P CA 0.043 63.271 63.100 0.213 0.000 0.759 175 P CB 0.283 32.093 31.700 0.185 0.000 0.782 176 A N 3.252 126.207 122.820 0.225 0.000 2.351 176 A HA 0.436 4.743 4.320 -0.022 0.000 0.257 176 A C -0.178 177.561 177.584 0.259 0.000 1.087 176 A CA -0.200 51.998 52.037 0.268 0.000 0.798 176 A CB 0.346 19.531 19.000 0.308 0.000 1.033 176 A HN 0.376 nan 8.150 nan 0.000 0.488 177 V N 2.107 122.155 119.914 0.223 0.000 2.628 177 V HA 0.362 4.469 4.120 -0.022 0.000 0.306 177 V C -0.359 175.763 176.094 0.047 0.000 1.045 177 V CA -0.648 61.734 62.300 0.136 0.000 0.905 177 V CB 1.563 33.423 31.823 0.061 0.000 0.997 177 V HN 0.822 nan 8.190 nan 0.000 0.436 178 L N 4.088 125.248 121.223 -0.106 0.000 2.290 178 L HA 0.418 4.745 4.340 -0.022 0.000 0.284 178 L C 0.202 176.939 176.870 -0.221 0.000 1.078 178 L CA 0.627 55.221 54.840 -0.410 0.000 0.815 178 L CB 0.976 42.743 42.059 -0.488 0.000 1.162 178 L HN 0.716 nan 8.230 nan 0.000 0.435 179 Q N 1.748 121.413 119.800 -0.225 0.000 2.221 179 Q HA 0.236 4.563 4.340 -0.022 0.000 0.242 179 Q C 1.298 177.215 176.000 -0.139 0.000 0.940 179 Q CA 0.235 55.955 55.803 -0.138 0.000 0.896 179 Q CB 1.307 29.982 28.738 -0.105 0.000 1.226 179 Q HN 0.843 nan 8.270 nan 0.000 0.463 180 S N -0.206 115.436 115.700 -0.097 0.000 2.420 180 S HA -0.237 4.220 4.470 -0.022 0.000 0.237 180 S C 1.819 176.359 174.600 -0.100 0.000 1.023 180 S CA 1.554 59.702 58.200 -0.088 0.000 0.991 180 S CB -0.510 62.653 63.200 -0.062 0.000 0.792 180 S HN 0.720 nan 8.310 nan 0.000 0.488 181 S N 1.130 116.769 115.700 -0.100 0.000 2.500 181 S HA 0.233 4.690 4.470 -0.022 0.000 0.239 181 S C 1.741 176.250 174.600 -0.152 0.000 0.989 181 S CA 0.855 58.993 58.200 -0.103 0.000 0.951 181 S CB -1.200 61.952 63.200 -0.080 0.000 0.759 181 S HN 1.658 nan 8.310 nan 0.000 0.523 182 G N 0.302 108.982 108.800 -0.200 0.000 2.143 182 G HA2 -0.219 3.728 3.960 -0.022 0.000 0.249 182 G HA3 -0.219 3.728 3.960 -0.022 0.000 0.249 182 G C -0.124 174.576 174.900 -0.333 0.000 0.981 182 G CA 0.450 45.377 45.100 -0.289 0.000 0.665 182 G HN 0.583 nan 8.290 nan 0.000 0.528 183 L N -0.729 120.348 121.223 -0.243 0.000 2.330 183 L HA 0.711 5.038 4.340 -0.022 0.000 0.271 183 L C 0.400 177.097 176.870 -0.287 0.000 1.013 183 L CA -1.550 53.193 54.840 -0.162 0.000 0.816 183 L CB 1.127 43.145 42.059 -0.069 0.000 1.287 183 L HN 0.055 nan 8.230 nan 0.000 0.435 184 Y N 0.185 120.282 120.300 -0.338 0.000 2.354 184 Y HA 0.498 5.035 4.550 -0.022 0.000 0.322 184 Y C 0.514 176.134 175.900 -0.465 0.000 1.253 184 Y CA 0.006 57.799 58.100 -0.512 0.000 1.272 184 Y CB 1.890 39.805 38.460 -0.908 0.000 1.255 184 Y HN 0.473 nan 8.280 nan 0.000 0.500 185 S N 2.007 117.711 115.700 0.008 0.000 2.543 185 S HA 0.728 5.185 4.470 -0.022 0.000 0.273 185 S C -1.894 172.850 174.600 0.240 0.000 1.152 185 S CA -0.681 57.621 58.200 0.169 0.000 0.910 185 S CB 0.450 63.717 63.200 0.111 0.000 1.105 185 S HN 0.572 nan 8.310 nan 0.000 0.465 186 L N 1.508 122.912 121.223 0.302 0.000 2.397 186 L HA 1.039 5.366 4.340 -0.022 0.000 0.251 186 L C -0.615 176.395 176.870 0.233 0.000 1.064 186 L CA -0.689 54.309 54.840 0.263 0.000 0.859 186 L CB 1.345 43.582 42.059 0.296 0.000 1.468 186 L HN 0.606 nan 8.230 nan 0.000 0.411 187 S N -0.772 115.087 115.700 0.265 0.000 2.548 187 S HA 0.861 5.318 4.470 -0.022 0.000 0.286 187 S C -0.695 174.149 174.600 0.406 0.000 1.098 187 S CA -0.419 57.950 58.200 0.283 0.000 0.930 187 S CB 1.482 64.811 63.200 0.216 0.000 1.070 187 S HN 1.069 nan 8.310 nan 0.000 0.480 188 S N 1.025 116.943 115.700 0.364 0.000 2.502 188 S HA 0.767 5.224 4.470 -0.022 0.000 0.304 188 S C -0.575 174.320 174.600 0.492 0.000 1.097 188 S CA -0.461 57.985 58.200 0.410 0.000 1.045 188 S CB 0.697 64.114 63.200 0.363 0.000 1.019 188 S HN 1.664 nan 8.310 nan 0.000 0.481 189 V N 2.259 122.393 119.914 0.365 0.000 3.001 189 V HA 0.996 5.103 4.120 -0.022 0.000 0.314 189 V C -0.765 175.261 176.094 -0.113 0.000 1.099 189 V CA -0.728 61.679 62.300 0.178 0.000 0.989 189 V CB 1.483 33.438 31.823 0.220 0.000 1.040 189 V HN 0.776 nan 8.190 nan 0.000 0.434 190 V N 1.800 121.482 119.914 -0.387 0.000 2.808 190 V HA 0.695 4.802 4.120 -0.022 0.000 0.308 190 V C -0.236 175.615 176.094 -0.406 0.000 1.099 190 V CA 0.201 62.169 62.300 -0.553 0.000 0.920 190 V CB 2.497 33.664 31.823 -1.093 0.000 1.014 190 V HN 1.199 nan 8.190 nan 0.000 0.425 191 T N 6.203 120.583 114.554 -0.289 0.000 2.799 191 T HA 0.708 5.045 4.350 -0.022 0.000 0.286 191 T C -0.392 174.173 174.700 -0.226 0.000 0.973 191 T CA -0.115 61.858 62.100 -0.212 0.000 1.035 191 T CB 1.215 70.014 68.868 -0.115 0.000 0.932 191 T HN 1.168 nan 8.240 nan 0.000 0.469 192 V N 1.499 121.284 119.914 -0.215 0.000 3.130 192 V HA 0.779 4.886 4.120 -0.022 0.000 0.310 192 V C -3.086 172.960 176.094 -0.079 0.000 1.158 192 V CA -3.340 58.858 62.300 -0.169 0.000 1.029 192 V CB 1.645 33.281 31.823 -0.312 0.000 1.057 192 V HN 0.475 nan 8.190 nan 0.000 0.436 193 P HA 0.303 nan 4.420 nan 0.000 0.271 193 P C 0.761 178.072 177.300 0.018 0.000 1.226 193 P CA 0.284 63.387 63.100 0.005 0.000 0.765 193 P CB 1.124 32.840 31.700 0.026 0.000 0.835 194 S N 2.098 117.801 115.700 0.005 0.000 2.387 194 S HA -0.165 4.292 4.470 -0.022 0.000 0.230 194 S C 1.790 176.408 174.600 0.031 0.000 1.035 194 S CA 1.992 60.200 58.200 0.013 0.000 1.014 194 S CB -0.719 62.484 63.200 0.004 0.000 0.836 194 S HN 0.635 nan 8.310 nan 0.000 0.466 195 S N 1.759 117.476 115.700 0.028 0.000 2.442 195 S HA -0.117 4.340 4.470 -0.022 0.000 0.236 195 S C 1.961 176.588 174.600 0.045 0.000 1.007 195 S CA 1.132 59.350 58.200 0.030 0.000 0.965 195 S CB -0.606 62.606 63.200 0.021 0.000 0.773 195 S HN 0.680 nan 8.310 nan 0.000 0.504 196 S N 1.772 117.514 115.700 0.071 0.000 2.436 196 S HA 0.083 4.540 4.470 -0.022 0.000 0.228 196 S C 1.652 176.327 174.600 0.126 0.000 1.014 196 S CA 0.286 58.545 58.200 0.098 0.000 0.950 196 S CB -0.610 62.688 63.200 0.164 0.000 0.784 196 S HN 0.286 nan 8.310 nan 0.000 0.504 197 L N 2.264 123.575 121.223 0.147 0.000 2.189 197 L HA 0.066 4.393 4.340 -0.022 0.000 0.214 197 L C 2.644 179.574 176.870 0.099 0.000 1.097 197 L CA 1.662 56.599 54.840 0.162 0.000 0.764 197 L CB -1.378 40.744 42.059 0.105 0.000 0.900 197 L HN 0.553 nan 8.230 nan 0.000 0.436 198 G N -2.181 106.656 108.800 0.061 0.000 2.453 198 G HA2 -0.136 3.811 3.960 -0.022 0.000 0.215 198 G HA3 -0.136 3.811 3.960 -0.022 0.000 0.215 198 G C 1.622 176.534 174.900 0.020 0.000 1.147 198 G CA 1.011 46.133 45.100 0.038 0.000 0.802 198 G HN 0.459 nan 8.290 nan 0.000 0.535 199 T N -2.657 111.904 114.554 0.010 0.000 3.034 199 T HA 0.214 4.551 4.350 -0.022 0.000 0.248 199 T C 1.046 175.715 174.700 -0.052 0.000 1.040 199 T CA 0.251 62.343 62.100 -0.014 0.000 1.107 199 T CB 0.166 69.028 68.868 -0.011 0.000 0.932 199 T HN 0.173 nan 8.240 nan 0.000 0.474 200 Q N 2.790 122.539 119.800 -0.085 0.000 2.241 200 Q HA 0.504 4.831 4.340 -0.022 0.000 0.254 200 Q C -0.271 175.514 176.000 -0.358 0.000 0.917 200 Q CA -0.369 55.288 55.803 -0.244 0.000 0.919 200 Q CB 1.566 30.124 28.738 -0.299 0.000 1.237 200 Q HN 0.422 nan 8.270 nan 0.000 0.434 201 T N 1.993 116.322 114.554 -0.375 0.000 2.907 201 T HA 0.577 4.914 4.350 -0.022 0.000 0.284 201 T C -1.194 173.251 174.700 -0.425 0.000 1.004 201 T CA -0.300 61.639 62.100 -0.268 0.000 1.063 201 T CB 0.466 69.276 68.868 -0.096 0.000 0.992 201 T HN 0.470 nan 8.240 nan 0.000 0.483 202 Y N 2.625 122.996 120.300 0.119 0.000 2.327 202 Y HA 0.594 5.131 4.550 -0.023 0.000 0.325 202 Y C -0.232 175.821 175.900 0.255 0.000 0.999 202 Y CA -1.210 57.018 58.100 0.213 0.000 1.195 202 Y CB 1.371 39.949 38.460 0.197 0.000 1.132 202 Y HN 0.629 nan 8.280 nan 0.000 0.455 203 I N 3.855 124.643 120.570 0.364 0.000 2.436 203 I HA 0.385 4.542 4.170 -0.022 0.000 0.289 203 I C -0.467 175.634 176.117 -0.027 0.000 1.010 203 I CA -0.857 60.531 61.300 0.148 0.000 1.098 203 I CB 1.207 39.240 38.000 0.055 0.000 1.266 203 I HN 0.687 nan 8.210 nan 0.000 0.434 204 c N 3.340 121.683 118.600 -0.428 0.000 2.369 204 c HA 0.553 5.110 4.570 -0.022 0.000 0.358 204 c C -0.104 173.705 174.090 -0.468 0.000 1.274 204 c CA -0.835 54.934 56.329 -0.935 0.000 1.935 204 c CB -0.684 40.909 42.510 -1.529 0.000 2.431 204 c HN 0.800 nan 8.230 nan 0.000 0.545 205 N N 2.485 120.952 118.700 -0.389 0.000 2.457 205 N HA 0.527 5.254 4.740 -0.022 0.000 0.250 205 N C -0.841 174.532 175.510 -0.229 0.000 0.982 205 N CA -0.446 52.466 53.050 -0.229 0.000 0.941 205 N CB 1.535 39.937 38.487 -0.143 0.000 1.120 205 N HN 0.646 nan 8.380 nan 0.000 0.505 206 V N 2.078 121.872 119.914 -0.200 0.000 2.427 206 V HA 0.420 4.527 4.120 -0.022 0.000 0.286 206 V C -0.204 175.812 176.094 -0.130 0.000 1.034 206 V CA -0.708 61.485 62.300 -0.178 0.000 0.893 206 V CB 1.375 33.083 31.823 -0.192 0.000 0.982 206 V HN 0.675 nan 8.190 nan 0.000 0.452 207 N N 2.080 120.712 118.700 -0.114 0.000 2.410 207 N HA 0.280 5.007 4.740 -0.022 0.000 0.287 207 N C -1.060 174.416 175.510 -0.057 0.000 1.044 207 N CA -0.492 52.511 53.050 -0.078 0.000 0.881 207 N CB 1.218 39.661 38.487 -0.073 0.000 1.405 207 N HN 0.819 nan 8.380 nan 0.000 0.490 208 H N 3.244 122.222 119.070 -0.154 0.000 2.697 208 H HA 0.198 4.748 4.556 -0.011 0.000 0.270 208 H C 0.221 175.489 175.328 -0.100 0.000 1.188 208 H CA -0.358 55.594 56.048 -0.161 0.000 1.322 208 H CB 1.058 30.714 29.762 -0.177 0.000 1.405 208 H HN 0.497 nan 8.280 nan 0.000 0.502 209 K N 4.104 124.324 120.400 -0.300 0.000 2.148 209 K HA 0.009 4.316 4.320 -0.022 0.000 0.204 209 K C -1.115 175.305 176.600 -0.300 0.000 1.050 209 K CA 0.924 57.069 56.287 -0.238 0.000 0.942 209 K CB -0.444 31.955 32.500 -0.168 0.000 0.724 209 K HN 0.464 nan 8.250 nan 0.000 0.446 210 P HA -0.124 nan 4.420 nan 0.000 0.216 210 P C 0.628 177.804 177.300 -0.206 0.000 1.150 210 P CA 1.460 64.339 63.100 -0.369 0.000 0.837 210 P CB 0.059 31.482 31.700 -0.461 0.000 0.786 211 S N -2.685 112.909 115.700 -0.178 0.000 2.577 211 S HA 0.138 4.595 4.470 -0.022 0.000 0.219 211 S C 0.775 175.389 174.600 0.024 0.000 0.962 211 S CA -0.114 58.126 58.200 0.067 0.000 0.921 211 S CB -1.293 62.077 63.200 0.283 0.000 0.789 211 S HN 0.002 nan 8.310 nan 0.000 0.497 212 N N 1.707 120.381 118.700 -0.044 0.000 2.696 212 N HA -0.158 4.569 4.740 -0.022 0.000 0.249 212 N C -0.423 175.084 175.510 -0.006 0.000 1.090 212 N CA 1.266 54.295 53.050 -0.034 0.000 0.716 212 N CB -1.480 36.992 38.487 -0.026 0.000 1.020 212 N HN 0.819 nan 8.380 nan 0.000 0.548 213 T N -2.043 112.527 114.554 0.026 0.000 2.867 213 T HA 0.630 4.967 4.350 -0.022 0.000 0.282 213 T C -0.139 174.558 174.700 -0.005 0.000 1.000 213 T CA -0.719 61.394 62.100 0.023 0.000 1.042 213 T CB 2.286 71.182 68.868 0.048 0.000 0.973 213 T HN 0.133 nan 8.240 nan 0.000 0.465 214 K N 1.645 122.028 120.400 -0.028 0.000 2.507 214 K HA 0.639 4.946 4.320 -0.022 0.000 0.251 214 K C -1.655 174.908 176.600 -0.062 0.000 0.943 214 K CA -0.906 55.351 56.287 -0.050 0.000 0.794 214 K CB 2.754 35.226 32.500 -0.046 0.000 1.188 214 K HN 0.419 nan 8.250 nan 0.000 0.428 215 V N 2.463 122.325 119.914 -0.087 0.000 2.577 215 V HA 0.259 4.366 4.120 -0.022 0.000 0.303 215 V C -1.255 174.771 176.094 -0.113 0.000 1.042 215 V CA -0.854 61.387 62.300 -0.098 0.000 0.872 215 V CB 1.970 33.720 31.823 -0.122 0.000 0.998 215 V HN 0.697 nan 8.190 nan 0.000 0.423 216 D N 3.811 124.155 120.400 -0.093 0.000 2.441 216 D HA 0.456 5.083 4.640 -0.022 0.000 0.231 216 D C -0.321 175.930 176.300 -0.081 0.000 1.073 216 D CA -0.428 53.513 54.000 -0.097 0.000 0.850 216 D CB 1.844 42.605 40.800 -0.066 0.000 1.062 216 D HN 0.303 nan 8.370 nan 0.000 0.524 217 K N 1.387 121.724 120.400 -0.104 0.000 2.244 217 K HA 0.310 4.617 4.320 -0.022 0.000 0.260 217 K C -0.504 176.088 176.600 -0.013 0.000 0.951 217 K CA -0.705 55.547 56.287 -0.058 0.000 0.826 217 K CB 1.311 33.769 32.500 -0.070 0.000 1.108 217 K HN 0.024 nan 8.250 nan 0.000 0.433 218 K N 3.351 123.772 120.400 0.035 0.000 2.227 218 K HA 0.296 4.603 4.320 -0.022 0.000 0.280 218 K C -1.087 175.589 176.600 0.126 0.000 1.041 218 K CA -0.679 55.660 56.287 0.087 0.000 0.905 218 K CB 0.864 33.406 32.500 0.070 0.000 1.068 218 K HN 0.358 nan 8.250 nan 0.000 0.470 219 V N 4.979 125.015 119.914 0.203 0.000 2.318 219 V HA 0.229 4.336 4.120 -0.022 0.000 0.271 219 V C -0.250 175.962 176.094 0.197 0.000 1.030 219 V CA -0.590 61.842 62.300 0.220 0.000 0.844 219 V CB 0.756 32.775 31.823 0.326 0.000 1.015 219 V HN 0.803 nan 8.190 nan 0.000 0.460 220 E N 5.000 125.285 120.200 0.141 0.000 2.235 220 E HA 0.537 4.874 4.350 -0.022 0.000 0.265 220 E C -2.356 174.300 176.600 0.093 0.000 0.940 220 E CA -1.838 54.632 56.400 0.117 0.000 0.819 220 E CB 1.500 31.254 29.700 0.090 0.000 1.206 220 E HN 0.465 nan 8.360 nan 0.000 0.409 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.136 63.100 0.060 0.000 0.800 221 P CB 0.000 31.733 31.700 0.054 0.000 0.726