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 1bd9_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVDLSKWSGP LSLQEVDEQP QHPLHVTYAG AAVDELGKVL TPTQVKNRPT DATA SEQUENCE SISWDGLDSG KLYTLVLTDP DAPSRKDPKY REWHHFLVVN MKGNDISSGT DATA SEQUENCE VLSDYVGSGP PKGTGLHRYV WLVYEQDRPL KCDEPILSNR SGDHRGKFKV DATA SEQUENCE ASFRKKYELR APVAGTCYQA EWDDYVPKLY EQLSG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.348 177.300 0.081 0.000 1.155 2 P CA 0.000 63.215 63.100 0.192 0.000 0.800 2 P CB 0.000 31.844 31.700 0.240 0.000 0.726 3 V N -0.997 118.930 119.914 0.022 0.000 3.178 3 V HA 0.298 4.419 4.120 0.001 0.000 0.306 3 V C 0.190 176.332 176.094 0.081 0.000 1.107 3 V CA 0.139 62.481 62.300 0.069 0.000 1.195 3 V CB 0.720 32.599 31.823 0.093 0.000 0.993 3 V HN 0.680 nan 8.190 nan 0.000 0.493 4 D N 2.065 122.524 120.400 0.097 0.000 2.428 4 D HA 0.304 4.944 4.640 0.001 0.000 0.221 4 D C 0.752 177.129 176.300 0.128 0.000 1.123 4 D CA -0.220 53.838 54.000 0.096 0.000 0.869 4 D CB 0.776 41.625 40.800 0.083 0.000 1.032 4 D HN 0.605 nan 8.370 nan 0.000 0.506 5 L N 2.575 123.871 121.223 0.122 0.000 2.551 5 L HA -0.077 4.263 4.340 0.001 0.000 0.228 5 L C 2.151 179.117 176.870 0.160 0.000 1.153 5 L CA 0.537 55.474 54.840 0.163 0.000 0.851 5 L CB -0.394 41.697 42.059 0.055 0.000 0.959 5 L HN 0.398 nan 8.230 nan 0.000 0.451 6 S N -0.462 115.305 115.700 0.111 0.000 2.442 6 S HA -0.166 4.304 4.470 0.001 0.000 0.236 6 S C 1.685 176.360 174.600 0.124 0.000 1.007 6 S CA 0.719 58.978 58.200 0.098 0.000 0.965 6 S CB -0.189 63.052 63.200 0.067 0.000 0.773 6 S HN 0.432 nan 8.310 nan 0.000 0.504 7 K N -0.034 120.450 120.400 0.140 0.000 2.444 7 K HA 0.103 4.424 4.320 0.001 0.000 0.193 7 K C 1.443 178.135 176.600 0.153 0.000 1.024 7 K CA -0.116 56.242 56.287 0.119 0.000 1.077 7 K CB -0.141 32.411 32.500 0.087 0.000 0.833 7 K HN 0.503 nan 8.250 nan 0.000 0.517 8 W N 1.663 122.974 121.300 0.019 0.000 2.302 8 W HA -0.229 4.431 4.660 0.000 0.000 0.320 8 W C 0.660 177.189 176.519 0.017 0.000 1.241 8 W CA 1.661 59.018 57.345 0.019 0.000 1.264 8 W CB -0.028 29.441 29.460 0.014 0.000 1.154 8 W HN -0.076 nan 8.180 nan 0.000 0.483 9 S N 0.131 115.971 115.700 0.234 0.000 2.685 9 S HA 0.227 4.697 4.470 0.001 0.000 0.240 9 S C 0.730 175.363 174.600 0.054 0.000 0.967 9 S CA 0.101 58.373 58.200 0.119 0.000 1.009 9 S CB 0.010 63.303 63.200 0.154 0.000 0.776 9 S HN 0.290 nan 8.310 nan 0.000 0.467 10 G N 2.983 111.803 108.800 0.034 0.000 2.624 10 G HA2 0.214 4.175 3.960 0.001 0.000 0.217 10 G HA3 0.214 4.175 3.960 0.001 0.000 0.217 10 G C -1.225 173.668 174.900 -0.012 0.000 1.506 10 G CA -0.607 44.503 45.100 0.017 0.000 1.072 10 G HN 0.171 nan 8.290 nan 0.000 0.568 11 P HA -0.083 nan 4.420 nan 0.000 0.218 11 P C 1.994 179.262 177.300 -0.053 0.000 1.148 11 P CA 0.991 64.075 63.100 -0.026 0.000 0.822 11 P CB 0.026 31.717 31.700 -0.016 0.000 0.784 12 L N -0.680 120.498 121.223 -0.075 0.000 2.265 12 L HA -0.077 4.264 4.340 0.001 0.000 0.215 12 L C 0.868 177.636 176.870 -0.170 0.000 1.117 12 L CA 0.801 55.564 54.840 -0.128 0.000 0.782 12 L CB -1.114 40.843 42.059 -0.169 0.000 0.914 12 L HN -0.065 nan 8.230 nan 0.000 0.441 13 S N -0.169 115.446 115.700 -0.143 0.000 3.631 13 S HA -0.178 4.292 4.470 0.001 0.000 0.366 13 S C 1.031 175.514 174.600 -0.195 0.000 0.993 13 S CA 0.184 58.311 58.200 -0.122 0.000 1.167 13 S CB -1.634 61.517 63.200 -0.081 0.000 0.909 13 S HN 0.359 nan 8.310 nan 0.000 0.478 14 L N 0.638 121.621 121.223 -0.400 0.000 2.551 14 L HA -0.123 4.218 4.340 0.001 0.000 0.228 14 L C 2.720 179.466 176.870 -0.208 0.000 1.153 14 L CA 1.079 55.534 54.840 -0.641 0.000 0.851 14 L CB -0.351 40.668 42.059 -1.735 0.000 0.959 14 L HN 0.593 nan 8.230 nan 0.000 0.451 15 Q N 0.553 120.374 119.800 0.034 0.000 2.437 15 Q HA -0.211 4.130 4.340 0.001 0.000 0.210 15 Q C 1.183 177.251 176.000 0.113 0.000 0.972 15 Q CA 1.237 57.165 55.803 0.208 0.000 0.903 15 Q CB -0.330 28.520 28.738 0.186 0.000 0.967 15 Q HN 0.570 nan 8.270 nan 0.000 0.486 16 E N 0.356 120.577 120.200 0.036 0.000 2.268 16 E HA -0.068 4.282 4.350 0.001 0.000 0.195 16 E C 1.743 178.378 176.600 0.059 0.000 0.995 16 E CA 1.120 57.536 56.400 0.027 0.000 0.836 16 E CB 0.296 29.988 29.700 -0.015 0.000 0.763 16 E HN 0.226 nan 8.360 nan 0.000 0.491 17 V N 0.041 120.009 119.914 0.090 0.000 2.490 17 V HA 0.050 4.171 4.120 0.001 0.000 0.238 17 V C 0.563 176.787 176.094 0.218 0.000 1.056 17 V CA 0.705 63.090 62.300 0.142 0.000 1.075 17 V CB 0.318 32.217 31.823 0.127 0.000 0.746 17 V HN 0.111 nan 8.190 nan 0.000 0.479 18 D N -1.710 118.881 120.400 0.319 0.000 2.639 18 D HA 0.278 4.918 4.640 0.001 0.000 0.271 18 D C -1.023 175.494 176.300 0.363 0.000 1.254 18 D CA -0.591 53.597 54.000 0.315 0.000 0.810 18 D CB 1.626 42.631 40.800 0.341 0.000 1.351 18 D HN 0.236 nan 8.370 nan 0.000 0.427 19 E N 0.332 120.646 120.200 0.189 0.000 2.418 19 E HA 0.035 4.385 4.350 0.001 0.000 0.261 19 E C 0.056 176.514 176.600 -0.237 0.000 1.070 19 E CA 0.035 56.473 56.400 0.063 0.000 0.931 19 E CB 0.518 30.225 29.700 0.012 0.000 0.954 19 E HN 0.212 nan 8.360 nan 0.000 0.439 20 Q N 2.506 122.014 119.800 -0.486 0.000 2.286 20 Q HA 0.019 4.359 4.340 0.001 0.000 0.290 20 Q C -2.194 173.336 176.000 -0.784 0.000 1.049 20 Q CA -1.218 53.898 55.803 -1.144 0.000 0.923 20 Q CB 0.416 28.826 28.738 -0.547 0.000 1.183 20 Q HN 0.144 nan 8.270 nan 0.000 0.383 21 P HA 0.006 nan 4.420 nan 0.000 0.274 21 P C -0.356 176.695 177.300 -0.417 0.000 1.246 21 P CA -0.075 62.682 63.100 -0.571 0.000 0.795 21 P CB 0.632 31.991 31.700 -0.568 0.000 1.006 22 Q N -0.372 119.214 119.800 -0.358 0.000 2.119 22 Q HA -0.103 4.237 4.340 0.001 0.000 0.201 22 Q C 0.218 175.862 176.000 -0.593 0.000 0.972 22 Q CA 1.337 56.854 55.803 -0.476 0.000 0.847 22 Q CB -0.142 28.251 28.738 -0.576 0.000 0.903 22 Q HN 0.567 nan 8.270 nan 0.000 0.433 23 H N -0.850 118.167 119.070 -0.087 0.000 2.768 23 H HA 0.320 4.876 4.556 0.001 0.000 0.371 23 H C -2.538 172.757 175.328 -0.055 0.000 1.151 23 H CA -2.625 53.410 56.048 -0.020 0.000 1.165 23 H CB 1.479 31.298 29.762 0.094 0.000 1.722 23 H HN -0.081 nan 8.280 nan 0.000 0.543 24 P HA 0.015 nan 4.420 nan 0.000 0.271 24 P C -0.166 177.094 177.300 -0.067 0.000 1.216 24 P CA -0.442 62.649 63.100 -0.014 0.000 0.771 24 P CB 0.815 32.480 31.700 -0.058 0.000 0.864 25 L N 4.893 126.071 121.223 -0.074 0.000 2.275 25 L HA 0.345 4.685 4.340 0.001 0.000 0.288 25 L C -0.323 176.441 176.870 -0.176 0.000 1.046 25 L CA -0.482 54.333 54.840 -0.041 0.000 0.805 25 L CB 0.160 42.207 42.059 -0.020 0.000 1.193 25 L HN 0.331 nan 8.230 nan 0.000 0.426 26 H N 3.517 122.627 119.070 0.066 0.000 2.620 26 H HA 0.603 5.160 4.556 0.000 0.000 0.313 26 H C -0.771 174.504 175.328 -0.088 0.000 1.075 26 H CA -0.222 55.830 56.048 0.006 0.000 1.397 26 H CB 1.250 31.009 29.762 -0.005 0.000 1.446 26 H HN 0.421 nan 8.280 nan 0.000 0.493 27 V N 3.932 123.820 119.914 -0.042 0.000 2.525 27 V HA 0.325 4.445 4.120 0.001 0.000 0.299 27 V C -0.244 175.710 176.094 -0.233 0.000 1.034 27 V CA -0.703 61.439 62.300 -0.264 0.000 0.863 27 V CB 2.011 33.588 31.823 -0.410 0.000 0.999 27 V HN 0.837 nan 8.190 nan 0.000 0.423 28 T N 4.335 118.678 114.554 -0.352 0.000 2.841 28 T HA 0.735 5.085 4.350 0.001 0.000 0.283 28 T C -1.083 173.350 174.700 -0.444 0.000 1.000 28 T CA -0.358 61.591 62.100 -0.252 0.000 0.977 28 T CB 1.345 70.128 68.868 -0.142 0.000 0.979 28 T HN 0.418 nan 8.240 nan 0.000 0.446 29 Y N 0.075 120.312 120.300 -0.105 0.000 2.631 29 Y HA 0.589 5.140 4.550 0.001 0.000 0.328 29 Y C 1.648 177.484 175.900 -0.107 0.000 1.118 29 Y CA -1.143 56.884 58.100 -0.122 0.000 1.206 29 Y CB 0.663 39.039 38.460 -0.139 0.000 1.337 29 Y HN 0.708 nan 8.280 nan 0.000 0.515 30 A N 0.681 123.533 122.820 0.054 0.000 1.903 30 A HA -0.097 4.224 4.320 0.001 0.000 0.219 30 A C 1.666 179.245 177.584 -0.009 0.000 1.191 30 A CA 2.221 54.253 52.037 -0.009 0.000 0.638 30 A CB -1.249 17.731 19.000 -0.033 0.000 0.823 30 A HN 0.966 nan 8.150 nan 0.000 0.451 31 G N -2.059 106.737 108.800 -0.005 0.000 4.432 31 G HA2 0.610 4.571 3.960 0.001 0.000 0.294 31 G HA3 0.610 4.571 3.960 0.001 0.000 0.294 31 G C -0.266 174.626 174.900 -0.014 0.000 1.141 31 G CA 0.859 45.947 45.100 -0.020 0.000 0.895 31 G HN 1.151 nan 8.290 nan 0.000 0.548 32 A N -0.690 122.150 122.820 0.033 0.000 2.608 32 A HA 0.950 5.270 4.320 0.001 0.000 0.292 32 A C -1.248 176.410 177.584 0.122 0.000 1.066 32 A CA -0.096 51.967 52.037 0.043 0.000 0.676 32 A CB 1.213 20.190 19.000 -0.040 0.000 1.277 32 A HN 1.579 nan 8.150 nan 0.000 0.413 33 A N 0.045 122.927 122.820 0.103 0.000 2.455 33 A HA 0.647 4.967 4.320 0.001 0.000 0.300 33 A C -0.988 176.673 177.584 0.129 0.000 1.040 33 A CA -0.392 51.711 52.037 0.110 0.000 0.697 33 A CB 1.425 20.464 19.000 0.065 0.000 1.265 33 A HN 1.582 nan 8.150 nan 0.000 0.407 34 V N 3.322 123.329 119.914 0.155 0.000 2.223 34 V HA 0.146 4.266 4.120 0.001 0.000 0.249 34 V C 0.068 176.248 176.094 0.142 0.000 1.233 34 V CA 0.318 62.728 62.300 0.183 0.000 1.131 34 V CB -0.302 31.682 31.823 0.270 0.000 1.298 34 V HN 0.885 nan 8.190 nan 0.000 0.498 35 D N 1.705 122.179 120.400 0.123 0.000 2.427 35 D HA 0.137 4.777 4.640 0.001 0.000 0.224 35 D C 0.296 176.658 176.300 0.103 0.000 1.157 35 D CA -0.135 53.934 54.000 0.115 0.000 0.828 35 D CB 0.596 41.458 40.800 0.103 0.000 0.974 35 D HN 0.616 nan 8.370 nan 0.000 0.498 36 E N 0.111 120.378 120.200 0.111 0.000 2.321 36 E HA 0.323 4.673 4.350 0.001 0.000 0.281 36 E C -1.539 175.133 176.600 0.121 0.000 0.910 36 E CA -0.972 55.490 56.400 0.103 0.000 0.770 36 E CB 1.561 31.314 29.700 0.088 0.000 1.225 36 E HN 0.014 nan 8.360 nan 0.000 0.417 37 L N 4.816 126.108 121.223 0.114 0.000 2.534 37 L HA 0.364 4.704 4.340 0.001 0.000 0.271 37 L C 1.165 178.089 176.870 0.090 0.000 1.178 37 L CA 2.174 57.086 54.840 0.120 0.000 0.907 37 L CB 0.262 42.396 42.059 0.124 0.000 1.164 37 L HN 0.867 nan 8.230 nan 0.000 0.482 38 G N 2.860 111.718 108.800 0.097 0.000 2.159 38 G HA2 -0.346 3.614 3.960 0.001 0.000 0.256 38 G HA3 -0.346 3.614 3.960 0.001 0.000 0.256 38 G C 0.544 175.516 174.900 0.121 0.000 0.977 38 G CA 0.363 45.509 45.100 0.076 0.000 0.652 38 G HN 0.848 nan 8.290 nan 0.000 0.531 39 K N 0.518 121.009 120.400 0.152 0.000 2.550 39 K HA 0.270 4.590 4.320 0.001 0.000 0.280 39 K C 0.668 177.371 176.600 0.171 0.000 0.987 39 K CA -0.013 56.361 56.287 0.144 0.000 1.048 39 K CB 0.324 32.911 32.500 0.146 0.000 0.879 39 K HN 0.089 nan 8.250 nan 0.000 0.491 40 V N 6.748 126.736 119.914 0.123 0.000 2.488 40 V HA 0.231 4.351 4.120 0.001 0.000 0.277 40 V C 0.351 176.498 176.094 0.089 0.000 1.046 40 V CA -0.232 62.142 62.300 0.124 0.000 0.986 40 V CB 0.462 32.338 31.823 0.088 0.000 0.989 40 V HN 0.627 nan 8.190 nan 0.000 0.475 41 L N 3.857 125.134 121.223 0.089 0.000 2.283 41 L HA 0.694 5.034 4.340 0.001 0.000 0.259 41 L C 0.343 177.180 176.870 -0.054 0.000 1.027 41 L CA -0.720 54.095 54.840 -0.042 0.000 0.828 41 L CB 2.737 44.665 42.059 -0.218 0.000 1.380 41 L HN 0.689 nan 8.230 nan 0.000 0.425 42 T N -3.579 110.899 114.554 -0.127 0.000 2.934 42 T HA 0.365 4.715 4.350 0.001 0.000 0.283 42 T C -2.215 172.372 174.700 -0.189 0.000 1.005 42 T CA -1.905 60.124 62.100 -0.118 0.000 1.041 42 T CB 1.810 70.609 68.868 -0.115 0.000 1.042 42 T HN 0.261 nan 8.240 nan 0.000 0.505 43 P HA -0.090 nan 4.420 nan 0.000 0.216 43 P C 1.606 178.775 177.300 -0.219 0.000 1.150 43 P CA 1.232 64.239 63.100 -0.155 0.000 0.843 43 P CB -0.241 31.410 31.700 -0.083 0.000 0.787 44 T N -0.591 113.830 114.554 -0.221 0.000 2.720 44 T HA -0.212 4.138 4.350 0.001 0.000 0.268 44 T C 1.819 176.301 174.700 -0.362 0.000 1.037 44 T CA 1.359 63.259 62.100 -0.333 0.000 1.144 44 T CB -0.729 68.014 68.868 -0.208 0.000 0.864 44 T HN 0.317 nan 8.240 nan 0.000 0.444 45 Q N 0.438 120.049 119.800 -0.314 0.000 2.170 45 Q HA -0.041 4.299 4.340 0.001 0.000 0.203 45 Q C 2.045 177.749 176.000 -0.492 0.000 0.976 45 Q CA 1.134 56.732 55.803 -0.342 0.000 0.858 45 Q CB -0.085 28.460 28.738 -0.322 0.000 0.907 45 Q HN 0.581 nan 8.270 nan 0.000 0.433 46 V N -1.843 117.731 119.914 -0.567 0.000 3.121 46 V HA 0.130 4.250 4.120 0.001 0.000 0.344 46 V C 1.391 177.358 176.094 -0.211 0.000 1.390 46 V CA -0.148 61.775 62.300 -0.627 0.000 1.177 46 V CB -0.183 31.124 31.823 -0.860 0.000 1.163 46 V HN 0.214 nan 8.190 nan 0.000 0.484 47 K N 0.456 120.671 120.400 -0.308 0.000 2.280 47 K HA -0.016 4.305 4.320 0.001 0.000 0.202 47 K C 0.359 176.955 176.600 -0.007 0.000 1.047 47 K CA 1.118 57.230 56.287 -0.292 0.000 0.942 47 K CB -0.106 31.847 32.500 -0.912 0.000 0.739 47 K HN 0.574 nan 8.250 nan 0.000 0.457 48 N N 1.092 119.759 118.700 -0.055 0.000 2.362 48 N HA 0.218 4.958 4.740 0.001 0.000 0.299 48 N C -0.811 174.426 175.510 -0.454 0.000 1.170 48 N CA -0.694 52.256 53.050 -0.167 0.000 0.825 48 N CB 1.612 40.011 38.487 -0.146 0.000 1.299 48 N HN 0.021 nan 8.380 nan 0.000 0.502 49 R N 0.865 120.799 120.500 -0.944 0.000 2.758 49 R HA 0.064 4.404 4.340 0.001 0.000 0.263 49 R C -1.931 174.129 176.300 -0.400 0.000 1.010 49 R CA -0.588 54.894 56.100 -1.030 0.000 1.114 49 R CB -0.371 29.512 30.300 -0.696 0.000 0.985 49 R HN 0.358 nan 8.270 nan 0.000 0.439 50 P HA -0.043 nan 4.420 nan 0.000 0.269 50 P C 0.467 177.563 177.300 -0.340 0.000 1.209 50 P CA 0.145 62.891 63.100 -0.589 0.000 0.776 50 P CB 0.583 31.803 31.700 -0.801 0.000 0.876 51 T N -2.085 112.296 114.554 -0.288 0.000 3.067 51 T HA 0.133 4.483 4.350 0.001 0.000 0.261 51 T C 0.656 175.258 174.700 -0.163 0.000 1.110 51 T CA 0.495 62.489 62.100 -0.177 0.000 1.113 51 T CB -0.329 68.462 68.868 -0.128 0.000 0.917 51 T HN 0.664 nan 8.240 nan 0.000 0.499 52 S N 0.664 116.236 115.700 -0.214 0.000 2.565 52 S HA 0.620 5.090 4.470 0.001 0.000 0.274 52 S C -1.376 173.101 174.600 -0.204 0.000 1.144 52 S CA -1.230 56.869 58.200 -0.168 0.000 0.849 52 S CB 1.162 64.286 63.200 -0.127 0.000 1.103 52 S HN 0.813 nan 8.310 nan 0.000 0.455 53 I N -0.397 120.093 120.570 -0.134 0.000 2.802 53 I HA 0.947 5.118 4.170 0.001 0.000 0.298 53 I C -0.762 175.365 176.117 0.018 0.000 1.176 53 I CA -0.755 60.496 61.300 -0.082 0.000 1.025 53 I CB 2.159 40.101 38.000 -0.098 0.000 1.243 53 I HN 1.064 nan 8.210 nan 0.000 0.424 54 S N 2.697 118.472 115.700 0.125 0.000 2.587 54 S HA 0.841 5.311 4.470 0.001 0.000 0.269 54 S C -1.754 173.038 174.600 0.319 0.000 1.154 54 S CA -0.757 57.464 58.200 0.035 0.000 0.824 54 S CB 1.342 64.477 63.200 -0.108 0.000 1.118 54 S HN 1.268 nan 8.310 nan 0.000 0.462 55 W N -0.137 121.152 121.300 -0.019 0.000 3.248 55 W HA 0.667 5.327 4.660 0.000 0.000 0.311 55 W C -1.802 174.648 176.519 -0.115 0.000 1.258 55 W CA -0.733 56.606 57.345 -0.011 0.000 1.191 55 W CB 0.081 29.498 29.460 -0.071 0.000 1.389 55 W HN 0.493 nan 8.180 nan 0.000 0.561 56 D N 1.223 121.599 120.400 -0.040 0.000 2.424 56 D HA 0.383 5.023 4.640 0.001 0.000 0.244 56 D C 1.281 177.319 176.300 -0.436 0.000 1.134 56 D CA 1.898 55.735 54.000 -0.271 0.000 0.881 56 D CB 1.201 41.855 40.800 -0.244 0.000 1.191 56 D HN 1.139 nan 8.370 nan 0.000 0.445 57 G N 1.051 109.671 108.800 -0.300 0.000 2.179 57 G HA2 -0.286 3.675 3.960 0.001 0.000 0.260 57 G HA3 -0.286 3.675 3.960 0.001 0.000 0.260 57 G C 0.376 175.197 174.900 -0.131 0.000 0.977 57 G CA 0.307 45.309 45.100 -0.163 0.000 0.641 57 G HN 0.570 nan 8.290 nan 0.000 0.533 58 L N 1.123 122.051 121.223 -0.492 0.000 2.640 58 L HA 0.534 4.874 4.340 0.001 0.000 0.280 58 L C -0.170 176.557 176.870 -0.237 0.000 1.229 58 L CA 0.071 54.462 54.840 -0.749 0.000 0.919 58 L CB 0.738 41.911 42.059 -1.476 0.000 1.168 58 L HN 0.169 nan 8.230 nan 0.000 0.496 59 D N 2.427 122.878 120.400 0.085 0.000 2.381 59 D HA 0.209 4.849 4.640 0.001 0.000 0.235 59 D C 0.941 177.329 176.300 0.146 0.000 1.068 59 D CA 0.325 54.395 54.000 0.117 0.000 0.832 59 D CB 1.778 42.683 40.800 0.176 0.000 1.101 59 D HN 0.782 nan 8.370 nan 0.000 0.515 60 S N 1.791 117.510 115.700 0.031 0.000 2.469 60 S HA -0.057 4.414 4.470 0.001 0.000 0.238 60 S C 1.685 176.324 174.600 0.064 0.000 0.998 60 S CA 0.843 59.062 58.200 0.032 0.000 0.957 60 S CB -0.012 63.177 63.200 -0.018 0.000 0.764 60 S HN 0.456 nan 8.310 nan 0.000 0.514 61 G N 0.432 109.268 108.800 0.060 0.000 3.042 61 G HA2 0.270 4.230 3.960 0.001 0.000 0.212 61 G HA3 0.270 4.230 3.960 0.001 0.000 0.212 61 G C 0.346 175.268 174.900 0.037 0.000 1.166 61 G CA -0.478 44.647 45.100 0.042 0.000 0.767 61 G HN 0.431 nan 8.290 nan 0.000 0.546 62 K N -0.416 120.021 120.400 0.062 0.000 2.210 62 K HA 0.684 5.004 4.320 0.001 0.000 0.236 62 K C -0.723 175.799 176.600 -0.131 0.000 1.016 62 K CA -0.663 55.576 56.287 -0.080 0.000 0.913 62 K CB 1.729 34.097 32.500 -0.219 0.000 1.141 62 K HN -0.047 nan 8.250 nan 0.000 0.462 63 L N 1.737 122.792 121.223 -0.279 0.000 2.334 63 L HA 0.501 4.842 4.340 0.001 0.000 0.276 63 L C -1.154 175.515 176.870 -0.335 0.000 1.014 63 L CA -0.834 53.914 54.840 -0.153 0.000 0.815 63 L CB 0.738 42.765 42.059 -0.053 0.000 1.268 63 L HN 0.530 nan 8.230 nan 0.000 0.428 64 Y N -0.218 120.166 120.300 0.140 0.000 2.581 64 Y HA 0.478 5.028 4.550 0.001 0.000 0.345 64 Y C 0.034 176.012 175.900 0.129 0.000 1.036 64 Y CA -0.831 57.359 58.100 0.150 0.000 1.042 64 Y CB 2.463 41.035 38.460 0.188 0.000 1.289 64 Y HN 0.343 nan 8.280 nan 0.000 0.471 65 T N 3.084 117.835 114.554 0.328 0.000 2.823 65 T HA 0.580 4.930 4.350 0.001 0.000 0.279 65 T C -1.592 173.279 174.700 0.284 0.000 0.998 65 T CA -0.495 61.771 62.100 0.276 0.000 0.994 65 T CB 0.972 70.025 68.868 0.309 0.000 0.960 65 T HN 0.421 nan 8.240 nan 0.000 0.448 66 L N 4.758 126.095 121.223 0.191 0.000 2.381 66 L HA 0.827 5.168 4.340 0.001 0.000 0.274 66 L C -1.413 175.574 176.870 0.196 0.000 0.988 66 L CA -0.471 54.484 54.840 0.193 0.000 0.824 66 L CB 1.518 43.672 42.059 0.159 0.000 1.263 66 L HN 0.454 nan 8.230 nan 0.000 0.410 67 V N 5.165 125.272 119.914 0.321 0.000 2.841 67 V HA 0.582 4.703 4.120 0.001 0.000 0.310 67 V C -1.166 175.067 176.094 0.232 0.000 1.090 67 V CA -0.650 61.798 62.300 0.247 0.000 0.930 67 V CB 1.937 33.934 31.823 0.289 0.000 1.014 67 V HN 0.675 nan 8.190 nan 0.000 0.425 68 L N 3.224 124.464 121.223 0.027 0.000 2.376 68 L HA 0.888 5.229 4.340 0.001 0.000 0.275 68 L C -0.415 176.436 176.870 -0.032 0.000 0.987 68 L CA 0.443 55.099 54.840 -0.306 0.000 0.828 68 L CB 1.770 43.357 42.059 -0.786 0.000 1.249 68 L HN 0.848 nan 8.230 nan 0.000 0.409 69 T N 2.438 117.001 114.554 0.015 0.000 2.916 69 T HA 0.430 4.780 4.350 0.001 0.000 0.305 69 T C -1.885 172.883 174.700 0.113 0.000 1.119 69 T CA -0.487 61.718 62.100 0.175 0.000 1.008 69 T CB 1.299 70.305 68.868 0.231 0.000 1.129 69 T HN 0.639 nan 8.240 nan 0.000 0.480 70 D N 3.844 124.379 120.400 0.225 0.000 2.460 70 D HA 0.399 5.039 4.640 0.001 0.000 0.232 70 D C -1.458 174.888 176.300 0.077 0.000 1.079 70 D CA -2.350 51.657 54.000 0.012 0.000 0.864 70 D CB 1.969 42.848 40.800 0.132 0.000 1.048 70 D HN 0.221 nan 8.370 nan 0.000 0.523 71 P HA 0.024 nan 4.420 nan 0.000 0.233 71 P C -0.285 176.979 177.300 -0.059 0.000 1.167 71 P CA 0.365 63.466 63.100 0.002 0.000 0.770 71 P CB 0.552 32.229 31.700 -0.039 0.000 0.837 72 D N 0.573 120.874 120.400 -0.165 0.000 3.071 72 D HA 0.325 4.965 4.640 0.001 0.000 0.259 72 D C 0.192 176.266 176.300 -0.377 0.000 1.331 72 D CA -0.062 53.746 54.000 -0.321 0.000 0.861 72 D CB 0.186 40.687 40.800 -0.499 0.000 1.059 72 D HN 0.105 nan 8.370 nan 0.000 0.486 73 A N 1.754 124.542 122.820 -0.054 0.000 2.304 73 A HA 0.499 4.819 4.320 0.001 0.000 0.323 73 A C -1.683 175.901 177.584 0.000 0.000 1.195 73 A CA -1.319 50.785 52.037 0.111 0.000 0.826 73 A CB 1.635 20.860 19.000 0.376 0.000 1.184 73 A HN -0.084 nan 8.150 nan 0.000 0.496 74 P HA 0.011 nan 4.420 nan 0.000 0.241 74 P C 0.202 177.459 177.300 -0.073 0.000 1.191 74 P CA 0.920 64.046 63.100 0.044 0.000 0.771 74 P CB 0.255 31.963 31.700 0.014 0.000 0.929 75 S N -2.083 113.475 115.700 -0.237 0.000 2.570 75 S HA 0.412 4.882 4.470 0.001 0.000 0.270 75 S C 0.747 175.156 174.600 -0.319 0.000 1.149 75 S CA -0.884 57.116 58.200 -0.334 0.000 0.837 75 S CB 2.055 65.166 63.200 -0.149 0.000 1.124 75 S HN -0.180 nan 8.310 nan 0.000 0.465 76 R N 0.950 121.260 120.500 -0.317 0.000 2.120 76 R HA 0.004 4.344 4.340 0.001 0.000 0.234 76 R C 2.059 178.274 176.300 -0.142 0.000 1.123 76 R CA 1.636 57.608 56.100 -0.214 0.000 0.975 76 R CB -0.241 29.955 30.300 -0.173 0.000 0.866 76 R HN 0.762 nan 8.270 nan 0.000 0.446 77 K N -0.354 119.973 120.400 -0.122 0.000 2.217 77 K HA -0.129 4.191 4.320 0.001 0.000 0.202 77 K C -0.315 176.228 176.600 -0.094 0.000 1.051 77 K CA 1.368 57.601 56.287 -0.090 0.000 0.952 77 K CB 0.267 32.724 32.500 -0.071 0.000 0.736 77 K HN 0.008 nan 8.250 nan 0.000 0.453 78 D N 0.413 120.742 120.400 -0.118 0.000 2.468 78 D HA 0.134 4.774 4.640 0.001 0.000 0.272 78 D C -2.552 173.650 176.300 -0.163 0.000 1.221 78 D CA -2.067 51.858 54.000 -0.124 0.000 0.860 78 D CB 1.398 42.127 40.800 -0.120 0.000 1.190 78 D HN -0.002 nan 8.370 nan 0.000 0.509 79 P HA 0.101 nan 4.420 nan 0.000 0.218 79 P C 0.508 177.735 177.300 -0.122 0.000 1.793 79 P CA -0.188 62.833 63.100 -0.133 0.000 0.941 79 P CB -0.250 31.393 31.700 -0.095 0.000 1.919 80 K N -0.561 119.699 120.400 -0.233 0.000 2.362 80 K HA -0.111 4.210 4.320 0.001 0.000 0.200 80 K C 0.195 176.748 176.600 -0.077 0.000 1.046 80 K CA 1.083 57.245 56.287 -0.210 0.000 0.952 80 K CB -0.430 31.881 32.500 -0.315 0.000 0.753 80 K HN 0.147 nan 8.250 nan 0.000 0.466 81 Y N 1.587 121.943 120.300 0.094 0.000 2.555 81 Y HA 0.272 4.822 4.550 0.001 0.000 0.259 81 Y C 0.281 176.282 175.900 0.169 0.000 1.179 81 Y CA -1.516 56.676 58.100 0.154 0.000 1.230 81 Y CB -0.292 38.318 38.460 0.251 0.000 1.146 81 Y HN -0.005 nan 8.280 nan 0.000 0.526 82 R N 2.355 122.982 120.500 0.211 0.000 2.504 82 R HA -0.000 4.340 4.340 0.001 0.000 0.291 82 R C -0.577 175.834 176.300 0.186 0.000 0.974 82 R CA 0.443 56.646 56.100 0.172 0.000 1.077 82 R CB 0.297 30.643 30.300 0.077 0.000 0.926 82 R HN 0.321 nan 8.270 nan 0.000 0.407 83 E N 3.550 123.887 120.200 0.230 0.000 2.214 83 E HA 0.094 4.444 4.350 0.001 0.000 0.274 83 E C -1.401 175.432 176.600 0.389 0.000 0.977 83 E CA -0.604 55.969 56.400 0.289 0.000 0.827 83 E CB 1.158 31.044 29.700 0.310 0.000 1.130 83 E HN 0.559 nan 8.360 nan 0.000 0.394 84 W N 5.264 126.691 121.300 0.212 0.000 2.308 84 W HA 0.103 4.764 4.660 0.001 0.000 0.311 84 W C -0.257 176.333 176.519 0.119 0.000 1.088 84 W CA -0.569 56.872 57.345 0.160 0.000 1.309 84 W CB 0.560 30.101 29.460 0.135 0.000 1.229 84 W HN 0.527 nan 8.180 nan 0.000 0.427 85 H N 3.808 122.788 119.070 -0.149 0.000 2.620 85 H HA 0.197 4.754 4.556 0.000 0.000 0.313 85 H C 0.167 175.325 175.328 -0.284 0.000 1.075 85 H CA 0.101 55.983 56.048 -0.277 0.000 1.397 85 H CB 0.802 29.976 29.762 -0.981 0.000 1.446 85 H HN 0.628 nan 8.280 nan 0.000 0.493 86 H N 2.825 121.850 119.070 -0.076 0.000 2.486 86 H HA 0.050 4.607 4.556 0.001 0.000 0.287 86 H C -0.467 174.801 175.328 -0.099 0.000 1.010 86 H CA 0.559 56.564 56.048 -0.071 0.000 1.324 86 H CB 0.662 30.379 29.762 -0.076 0.000 1.446 86 H HN 0.378 nan 8.280 nan 0.000 0.537 87 F N 0.911 120.787 119.950 -0.123 0.000 2.604 87 F HA 0.386 4.914 4.527 0.001 0.000 0.316 87 F C -1.860 173.938 175.800 -0.002 0.000 1.136 87 F CA -1.414 56.575 58.000 -0.018 0.000 0.989 87 F CB 1.569 40.681 39.000 0.186 0.000 1.258 87 F HN -0.175 nan 8.300 nan 0.000 0.451 88 L N 6.758 127.881 121.223 -0.165 0.000 2.482 88 L HA 0.816 5.156 4.340 0.001 0.000 0.269 88 L C -1.947 174.737 176.870 -0.311 0.000 0.967 88 L CA -0.452 54.242 54.840 -0.243 0.000 0.851 88 L CB 1.737 43.655 42.059 -0.234 0.000 1.242 88 L HN 0.320 nan 8.230 nan 0.000 0.404 89 V N 5.432 125.169 119.914 -0.295 0.000 2.638 89 V HA 0.774 4.894 4.120 0.001 0.000 0.306 89 V C -0.409 175.656 176.094 -0.049 0.000 1.052 89 V CA -0.470 61.694 62.300 -0.227 0.000 0.885 89 V CB 2.077 33.687 31.823 -0.355 0.000 0.999 89 V HN 0.649 nan 8.190 nan 0.000 0.424 90 V N 1.473 121.383 119.914 -0.008 0.000 3.046 90 V HA 0.733 4.853 4.120 0.001 0.000 0.316 90 V C 0.180 176.298 176.094 0.040 0.000 1.104 90 V CA -0.952 61.371 62.300 0.039 0.000 1.006 90 V CB 1.892 33.726 31.823 0.017 0.000 1.058 90 V HN 0.818 nan 8.190 nan 0.000 0.440 91 N N 0.016 118.747 118.700 0.052 0.000 2.735 91 N HA -0.194 4.547 4.740 0.001 0.000 0.248 91 N C -0.388 175.172 175.510 0.082 0.000 1.083 91 N CA 1.447 54.527 53.050 0.050 0.000 0.703 91 N CB -1.122 37.380 38.487 0.024 0.000 1.005 91 N HN 1.013 nan 8.380 nan 0.000 0.550 92 M N 0.532 120.213 119.600 0.135 0.000 2.162 92 M HA 0.099 4.580 4.480 0.001 0.000 0.356 92 M C 0.013 176.448 176.300 0.226 0.000 1.303 92 M CA -0.056 55.348 55.300 0.173 0.000 1.116 92 M CB 0.439 33.172 32.600 0.222 0.000 1.632 92 M HN -0.065 nan 8.290 nan 0.000 0.469 93 K N 4.633 125.133 120.400 0.167 0.000 2.315 93 K HA 0.389 4.709 4.320 0.001 0.000 0.291 93 K C 0.712 177.436 176.600 0.208 0.000 1.074 93 K CA 0.793 57.178 56.287 0.163 0.000 0.936 93 K CB 0.082 32.637 32.500 0.093 0.000 1.049 93 K HN 0.941 nan 8.250 nan 0.000 0.471 94 G N 3.378 112.387 108.800 0.347 0.000 2.583 94 G HA2 -0.411 3.549 3.960 0.001 0.000 0.292 94 G HA3 -0.411 3.549 3.960 0.001 0.000 0.292 94 G C 0.287 175.280 174.900 0.154 0.000 1.203 94 G CA 0.439 45.686 45.100 0.245 0.000 0.987 94 G HN 0.767 nan 8.290 nan 0.000 0.554 95 N N 1.263 119.933 118.700 -0.051 0.000 2.238 95 N HA 0.193 4.933 4.740 0.001 0.000 0.222 95 N C -0.026 175.504 175.510 0.033 0.000 1.133 95 N CA 0.821 53.869 53.050 -0.003 0.000 0.854 95 N CB 0.535 38.881 38.487 -0.236 0.000 1.041 95 N HN 0.501 nan 8.380 nan 0.000 0.510 96 D N 1.180 121.608 120.400 0.047 0.000 2.402 96 D HA 0.192 4.832 4.640 0.001 0.000 0.235 96 D C 1.252 177.599 176.300 0.077 0.000 1.226 96 D CA -0.376 53.649 54.000 0.042 0.000 0.918 96 D CB 0.235 41.055 40.800 0.032 0.000 1.043 96 D HN 0.129 nan 8.370 nan 0.000 0.506 97 I N 1.912 122.530 120.570 0.081 0.000 2.208 97 I HA -0.316 3.854 4.170 0.001 0.000 0.245 97 I C 2.285 178.473 176.117 0.117 0.000 1.097 97 I CA 1.247 62.620 61.300 0.121 0.000 1.363 97 I CB -0.247 37.845 38.000 0.154 0.000 1.051 97 I HN 0.391 nan 8.210 nan 0.000 0.413 98 S N 0.007 115.760 115.700 0.087 0.000 2.474 98 S HA -0.131 4.340 4.470 0.001 0.000 0.235 98 S C 1.961 176.602 174.600 0.068 0.000 0.997 98 S CA 1.008 59.255 58.200 0.078 0.000 0.949 98 S CB -0.601 62.629 63.200 0.051 0.000 0.766 98 S HN 0.573 nan 8.310 nan 0.000 0.517 99 S N 0.880 116.619 115.700 0.065 0.000 2.496 99 S HA 0.309 4.779 4.470 0.001 0.000 0.224 99 S C 1.124 175.762 174.600 0.064 0.000 0.996 99 S CA 0.029 58.264 58.200 0.059 0.000 0.927 99 S CB -0.794 62.442 63.200 0.061 0.000 0.774 99 S HN 0.660 nan 8.310 nan 0.000 0.524 100 G N 0.528 109.371 108.800 0.072 0.000 2.599 100 G HA2 0.454 4.414 3.960 0.001 0.000 0.264 100 G HA3 0.454 4.414 3.960 0.001 0.000 0.264 100 G C -0.790 174.136 174.900 0.043 0.000 1.200 100 G CA -0.489 44.647 45.100 0.060 0.000 0.896 100 G HN 0.241 nan 8.290 nan 0.000 0.536 101 T N 0.909 115.480 114.554 0.027 0.000 2.762 101 T HA 0.306 4.656 4.350 0.001 0.000 0.303 101 T C 0.351 175.051 174.700 0.002 0.000 0.977 101 T CA -0.214 61.898 62.100 0.020 0.000 0.961 101 T CB 0.894 69.771 68.868 0.015 0.000 0.944 101 T HN 0.274 nan 8.240 nan 0.000 0.481 102 V N 6.521 126.447 119.914 0.019 0.000 2.439 102 V HA 0.115 4.235 4.120 0.001 0.000 0.271 102 V C 1.313 177.414 176.094 0.013 0.000 1.040 102 V CA 0.153 62.459 62.300 0.010 0.000 1.002 102 V CB 0.254 32.140 31.823 0.105 0.000 1.000 102 V HN 0.857 nan 8.190 nan 0.000 0.477 103 L N 3.043 124.254 121.223 -0.020 0.000 2.253 103 L HA 0.190 4.530 4.340 0.001 0.000 0.205 103 L C 0.727 177.605 176.870 0.013 0.000 1.078 103 L CA 0.682 55.525 54.840 0.004 0.000 0.805 103 L CB 0.087 42.148 42.059 0.004 0.000 0.963 103 L HN 0.601 nan 8.230 nan 0.000 0.459 104 S N -0.181 115.519 115.700 -0.000 0.000 2.789 104 S HA 0.227 4.698 4.470 0.001 0.000 0.286 104 S C -0.799 173.882 174.600 0.134 0.000 1.153 104 S CA -0.802 57.395 58.200 -0.006 0.000 1.084 104 S CB 1.844 64.961 63.200 -0.138 0.000 1.036 104 S HN 0.040 nan 8.310 nan 0.000 0.484 105 D N 1.315 121.804 120.400 0.150 0.000 2.400 105 D HA -0.004 4.637 4.640 0.001 0.000 0.238 105 D C -0.312 176.153 176.300 0.276 0.000 1.157 105 D CA 0.071 54.239 54.000 0.281 0.000 0.889 105 D CB 0.324 41.222 40.800 0.163 0.000 1.199 105 D HN 0.494 nan 8.370 nan 0.000 0.436 106 Y N 2.146 122.491 120.300 0.075 0.000 2.650 106 Y HA 0.252 4.803 4.550 0.000 0.000 0.331 106 Y C -0.552 175.312 175.900 -0.061 0.000 1.165 106 Y CA 0.176 58.132 58.100 -0.240 0.000 1.473 106 Y CB 0.336 38.395 38.460 -0.670 0.000 1.224 106 Y HN 0.020 nan 8.280 nan 0.000 0.533 107 V N 7.382 126.968 119.914 -0.546 0.000 2.487 107 V HA 0.488 4.608 4.120 0.001 0.000 0.298 107 V C 0.658 176.466 176.094 -0.477 0.000 1.028 107 V CA -0.439 61.680 62.300 -0.301 0.000 0.860 107 V CB 1.247 33.032 31.823 -0.063 0.000 0.991 107 V HN 1.032 nan 8.190 nan 0.000 0.427 108 G N 2.885 111.536 108.800 -0.249 0.000 2.570 108 G HA2 0.300 4.261 3.960 0.001 0.000 0.276 108 G HA3 0.300 4.261 3.960 0.001 0.000 0.276 108 G C 0.154 174.997 174.900 -0.094 0.000 1.346 108 G CA -0.367 44.641 45.100 -0.153 0.000 1.034 108 G HN 0.641 nan 8.290 nan 0.000 0.512 109 S N -0.886 114.646 115.700 -0.281 0.000 2.516 109 S HA 0.421 4.891 4.470 0.001 0.000 0.282 109 S C 0.759 175.258 174.600 -0.169 0.000 1.286 109 S CA 0.319 58.239 58.200 -0.467 0.000 1.066 109 S CB 1.055 63.766 63.200 -0.816 0.000 0.884 109 S HN 0.959 nan 8.310 nan 0.000 0.491 110 G N 4.400 113.151 108.800 -0.081 0.000 5.001 110 G HA2 0.351 4.312 3.960 0.001 0.000 0.304 110 G HA3 0.351 4.312 3.960 0.001 0.000 0.304 110 G C -2.917 172.027 174.900 0.073 0.000 1.400 110 G CA -1.138 43.920 45.100 -0.071 0.000 1.029 110 G HN 0.434 nan 8.290 nan 0.000 0.584 111 P HA 0.226 nan 4.420 nan 0.000 0.271 111 P C -2.828 174.550 177.300 0.130 0.000 1.233 111 P CA -1.371 61.571 63.100 -0.263 0.000 0.764 111 P CB 1.433 32.828 31.700 -0.509 0.000 0.825 112 P HA 0.097 nan 4.420 nan 0.000 0.269 112 P C 0.167 177.527 177.300 0.099 0.000 1.209 112 P CA -0.059 63.119 63.100 0.131 0.000 0.776 112 P CB 0.404 32.122 31.700 0.029 0.000 0.876 113 K N 2.063 122.377 120.400 -0.144 0.000 2.511 113 K HA 0.140 4.460 4.320 0.001 0.000 0.280 113 K C 1.242 177.703 176.600 -0.231 0.000 1.008 113 K CA 1.345 57.329 56.287 -0.504 0.000 1.050 113 K CB -0.729 31.170 32.500 -1.002 0.000 0.889 113 K HN 0.772 nan 8.250 nan 0.000 0.484 114 G N 2.244 110.954 108.800 -0.151 0.000 2.179 114 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 114 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 114 G C 0.582 175.474 174.900 -0.013 0.000 0.977 114 G CA 0.750 45.799 45.100 -0.085 0.000 0.641 114 G HN 0.769 nan 8.290 nan 0.000 0.533 115 T N -1.028 113.556 114.554 0.050 0.000 3.122 115 T HA 0.522 4.872 4.350 0.001 0.000 0.250 115 T C 1.944 176.720 174.700 0.127 0.000 1.067 115 T CA 1.191 63.349 62.100 0.096 0.000 0.966 115 T CB 0.375 69.365 68.868 0.204 0.000 1.002 115 T HN 2.321 nan 8.240 nan 0.000 0.542 116 G N 1.771 110.641 108.800 0.117 0.000 2.645 116 G HA2 -0.194 3.766 3.960 0.001 0.000 0.246 116 G HA3 -0.194 3.766 3.960 0.001 0.000 0.246 116 G C -0.507 174.514 174.900 0.202 0.000 1.322 116 G CA -0.411 44.759 45.100 0.118 0.000 0.898 116 G HN 0.664 nan 8.290 nan 0.000 0.573 117 L N 1.210 122.526 121.223 0.154 0.000 2.380 117 L HA 0.393 4.733 4.340 0.001 0.000 0.273 117 L C 0.973 177.966 176.870 0.204 0.000 1.138 117 L CA -0.298 54.648 54.840 0.177 0.000 0.832 117 L CB 0.543 42.663 42.059 0.102 0.000 1.124 117 L HN 0.570 nan 8.230 nan 0.000 0.454 118 H N 2.833 121.888 119.070 -0.025 0.000 2.529 118 H HA 0.428 4.984 4.556 0.001 0.000 0.348 118 H C -0.617 174.493 175.328 -0.364 0.000 1.152 118 H CA -1.133 54.775 56.048 -0.234 0.000 1.202 118 H CB 1.706 31.214 29.762 -0.423 0.000 1.562 118 H HN 0.471 nan 8.280 nan 0.000 0.515 119 R N 1.996 122.301 120.500 -0.324 0.000 2.265 119 R HA 0.188 4.529 4.340 0.001 0.000 0.314 119 R C -1.176 174.745 176.300 -0.632 0.000 1.053 119 R CA -0.302 55.589 56.100 -0.347 0.000 0.931 119 R CB 0.531 30.676 30.300 -0.259 0.000 1.024 119 R HN 0.471 nan 8.270 nan 0.000 0.457 120 Y N 1.766 121.785 120.300 -0.469 0.000 2.356 120 Y HA 0.280 4.831 4.550 0.000 0.000 0.334 120 Y C -0.140 175.466 175.900 -0.491 0.000 0.958 120 Y CA -0.833 56.871 58.100 -0.660 0.000 1.196 120 Y CB 1.526 39.190 38.460 -1.327 0.000 1.137 120 Y HN 0.215 nan 8.280 nan 0.000 0.485 121 V N 3.372 123.174 119.914 -0.187 0.000 2.370 121 V HA 0.252 4.372 4.120 0.001 0.000 0.283 121 V C -0.757 175.370 176.094 0.054 0.000 1.023 121 V CA -1.213 61.072 62.300 -0.024 0.000 0.857 121 V CB 0.697 32.526 31.823 0.009 0.000 0.985 121 V HN 0.700 nan 8.190 nan 0.000 0.443 122 W N 5.347 126.778 121.300 0.219 0.000 2.433 122 W HA 0.758 5.419 4.660 0.000 0.000 0.315 122 W C -0.503 176.119 176.519 0.171 0.000 1.087 122 W CA -0.378 57.104 57.345 0.228 0.000 1.205 122 W CB 1.400 31.002 29.460 0.237 0.000 1.288 122 W HN 0.357 nan 8.180 nan 0.000 0.504 123 L N 3.962 125.422 121.223 0.395 0.000 2.422 123 L HA 0.679 5.019 4.340 0.001 0.000 0.264 123 L C -0.795 176.041 176.870 -0.056 0.000 0.984 123 L CA -1.223 53.677 54.840 0.100 0.000 0.819 123 L CB 1.910 44.035 42.059 0.111 0.000 1.330 123 L HN -0.014 nan 8.230 nan 0.000 0.410 124 V N 1.975 121.658 119.914 -0.386 0.000 2.531 124 V HA 0.494 4.614 4.120 0.001 0.000 0.301 124 V C -1.241 174.538 176.094 -0.525 0.000 1.034 124 V CA -0.687 61.362 62.300 -0.418 0.000 0.865 124 V CB 1.738 33.086 31.823 -0.791 0.000 0.995 124 V HN 0.431 nan 8.190 nan 0.000 0.424 125 Y N 1.438 121.763 120.300 0.042 0.000 2.393 125 Y HA 0.497 5.047 4.550 0.001 0.000 0.341 125 Y C 0.326 176.342 175.900 0.194 0.000 0.988 125 Y CA -0.771 57.387 58.100 0.097 0.000 1.078 125 Y CB 1.678 40.206 38.460 0.114 0.000 1.203 125 Y HN 0.626 nan 8.280 nan 0.000 0.453 126 E N 2.946 123.328 120.200 0.303 0.000 2.229 126 E HA 0.205 4.555 4.350 0.001 0.000 0.283 126 E C -1.057 175.568 176.600 0.041 0.000 1.030 126 E CA -0.420 56.066 56.400 0.143 0.000 0.836 126 E CB 0.704 30.495 29.700 0.151 0.000 1.068 126 E HN 0.646 nan 8.360 nan 0.000 0.401 127 Q N 2.829 122.579 119.800 -0.083 0.000 2.205 127 Q HA 0.167 4.508 4.340 0.001 0.000 0.249 127 Q C -0.256 175.708 176.000 -0.059 0.000 0.948 127 Q CA -0.783 54.998 55.803 -0.037 0.000 0.895 127 Q CB 1.279 29.996 28.738 -0.035 0.000 1.249 127 Q HN 0.530 nan 8.270 nan 0.000 0.458 128 D N 0.374 120.759 120.400 -0.024 0.000 2.327 128 D HA 0.035 4.675 4.640 0.001 0.000 0.205 128 D C 0.258 176.544 176.300 -0.023 0.000 0.989 128 D CA 0.734 54.722 54.000 -0.021 0.000 0.873 128 D CB 0.562 41.359 40.800 -0.005 0.000 0.955 128 D HN 0.480 nan 8.370 nan 0.000 0.515 129 R N -0.926 119.561 120.500 -0.022 0.000 2.752 129 R HA 0.423 4.763 4.340 0.001 0.000 0.277 129 R C -3.192 173.098 176.300 -0.016 0.000 1.024 129 R CA -1.366 54.723 56.100 -0.017 0.000 0.866 129 R CB -0.028 30.268 30.300 -0.007 0.000 1.278 129 R HN -0.336 nan 8.270 nan 0.000 0.473 130 P HA 0.099 nan 4.420 nan 0.000 0.266 130 P C -0.581 176.710 177.300 -0.015 0.000 1.195 130 P CA 0.018 63.112 63.100 -0.011 0.000 0.768 130 P CB 0.402 32.100 31.700 -0.004 0.000 0.838 131 L N 3.234 124.435 121.223 -0.038 0.000 2.343 131 L HA 0.388 4.729 4.340 0.001 0.000 0.275 131 L C 0.943 177.774 176.870 -0.065 0.000 1.056 131 L CA -0.424 54.370 54.840 -0.077 0.000 0.804 131 L CB 0.857 42.787 42.059 -0.216 0.000 1.203 131 L HN 0.213 nan 8.230 nan 0.000 0.440 132 K N 2.110 122.490 120.400 -0.033 0.000 2.499 132 K HA 0.348 4.668 4.320 0.001 0.000 0.215 132 K C -1.253 175.365 176.600 0.030 0.000 1.041 132 K CA -0.472 55.818 56.287 0.004 0.000 1.031 132 K CB 0.909 33.431 32.500 0.035 0.000 1.479 132 K HN 0.561 nan 8.250 nan 0.000 0.518 133 C N 1.853 121.124 119.300 -0.047 0.000 2.463 133 C HA 0.117 4.577 4.460 0.001 0.000 0.380 133 C C 1.473 176.529 174.990 0.109 0.000 1.264 133 C CA -0.647 58.372 59.018 0.001 0.000 2.161 133 C CB 0.283 27.941 27.740 -0.138 0.000 2.515 133 C HN 0.773 nan 8.230 nan 0.000 0.565 134 D N 0.010 120.521 120.400 0.185 0.000 2.349 134 D HA 0.016 4.657 4.640 0.001 0.000 0.214 134 D C 0.044 176.409 176.300 0.108 0.000 1.063 134 D CA 0.023 54.091 54.000 0.114 0.000 0.847 134 D CB -0.223 40.629 40.800 0.088 0.000 0.933 134 D HN 0.506 nan 8.370 nan 0.000 0.513 135 E N 2.133 122.429 120.200 0.160 0.000 2.417 135 E HA 0.232 4.582 4.350 0.001 0.000 0.261 135 E C -2.167 174.476 176.600 0.072 0.000 1.000 135 E CA -1.223 55.261 56.400 0.139 0.000 0.919 135 E CB 0.340 30.178 29.700 0.230 0.000 0.955 135 E HN 0.164 nan 8.360 nan 0.000 0.455 136 P HA -0.021 nan 4.420 nan 0.000 0.267 136 P C -0.459 176.848 177.300 0.011 0.000 1.200 136 P CA -0.075 63.022 63.100 -0.006 0.000 0.772 136 P CB 0.467 32.126 31.700 -0.069 0.000 0.855 137 I N 3.224 123.803 120.570 0.016 0.000 2.496 137 I HA 0.103 4.274 4.170 0.001 0.000 0.285 137 I C 0.446 176.576 176.117 0.021 0.000 1.080 137 I CA 0.224 61.539 61.300 0.025 0.000 1.404 137 I CB -0.516 37.501 38.000 0.028 0.000 1.403 137 I HN 0.202 nan 8.210 nan 0.000 0.539 138 L N 5.932 127.166 121.223 0.018 0.000 2.322 138 L HA 0.375 4.715 4.340 0.001 0.000 0.281 138 L C 0.673 177.545 176.870 0.003 0.000 1.014 138 L CA -0.501 54.341 54.840 0.002 0.000 0.815 138 L CB 1.849 43.881 42.059 -0.045 0.000 1.247 138 L HN 0.702 nan 8.230 nan 0.000 0.421 139 S N 0.663 116.368 115.700 0.008 0.000 2.681 139 S HA 0.197 4.668 4.470 0.001 0.000 0.270 139 S C 0.475 175.076 174.600 0.002 0.000 1.209 139 S CA -0.618 57.594 58.200 0.020 0.000 0.988 139 S CB 1.100 64.315 63.200 0.025 0.000 1.006 139 S HN 0.744 nan 8.310 nan 0.000 0.558 140 N N -0.392 118.321 118.700 0.021 0.000 2.279 140 N HA 0.135 4.875 4.740 0.001 0.000 0.226 140 N C 0.219 175.737 175.510 0.013 0.000 1.126 140 N CA -0.384 52.674 53.050 0.013 0.000 0.846 140 N CB -0.280 38.231 38.487 0.040 0.000 1.050 140 N HN 0.636 nan 8.380 nan 0.000 0.502 141 R N -0.598 119.909 120.500 0.012 0.000 2.613 141 R HA 0.273 4.613 4.340 0.001 0.000 0.361 141 R C -0.635 175.671 176.300 0.010 0.000 1.072 141 R CA -0.197 55.910 56.100 0.012 0.000 1.089 141 R CB 0.419 30.729 30.300 0.018 0.000 1.343 141 R HN 0.175 nan 8.270 nan 0.000 0.571 142 S N -1.944 113.760 115.700 0.006 0.000 2.542 142 S HA 0.335 4.805 4.470 0.001 0.000 0.276 142 S C 0.347 174.952 174.600 0.010 0.000 1.148 142 S CA -0.605 57.599 58.200 0.008 0.000 0.886 142 S CB 1.544 64.745 63.200 0.001 0.000 1.109 142 S HN 0.213 nan 8.310 nan 0.000 0.458 143 G N 1.630 110.462 108.800 0.053 0.000 2.985 143 G HA2 0.163 4.123 3.960 0.001 0.000 0.209 143 G HA3 0.163 4.123 3.960 0.001 0.000 0.209 143 G C -0.229 174.631 174.900 -0.068 0.000 1.165 143 G CA -0.173 45.000 45.100 0.121 0.000 0.776 143 G HN 0.698 nan 8.290 nan 0.000 0.541 144 D N 0.401 120.733 120.400 -0.113 0.000 2.443 144 D HA 0.223 4.863 4.640 0.001 0.000 0.239 144 D C 0.658 176.818 176.300 -0.233 0.000 1.136 144 D CA 0.227 54.076 54.000 -0.252 0.000 0.879 144 D CB 0.228 40.867 40.800 -0.268 0.000 1.195 144 D HN 0.484 nan 8.370 nan 0.000 0.443 145 H N -0.453 118.548 119.070 -0.115 0.000 3.047 145 H HA -0.182 4.374 4.556 0.001 0.000 0.263 145 H C 1.267 176.515 175.328 -0.134 0.000 1.168 145 H CA 0.770 56.767 56.048 -0.085 0.000 1.152 145 H CB -0.443 29.303 29.762 -0.028 0.000 1.278 145 H HN 0.256 nan 8.280 nan 0.000 0.339 146 R N 0.368 120.661 120.500 -0.345 0.000 2.112 146 R HA 0.145 4.485 4.340 0.001 0.000 0.216 146 R C 1.671 177.602 176.300 -0.614 0.000 1.080 146 R CA 0.954 56.570 56.100 -0.806 0.000 0.996 146 R CB 0.091 29.262 30.300 -1.882 0.000 0.902 146 R HN 0.281 nan 8.270 nan 0.000 0.449 147 G N 0.817 109.331 108.800 -0.477 0.000 2.599 147 G HA2 0.135 4.095 3.960 0.001 0.000 0.264 147 G HA3 0.135 4.095 3.960 0.001 0.000 0.264 147 G C -0.177 174.783 174.900 0.099 0.000 1.200 147 G CA -0.389 44.670 45.100 -0.069 0.000 0.896 147 G HN 0.092 nan 8.290 nan 0.000 0.536 148 K N -1.288 119.231 120.400 0.197 0.000 3.069 148 K HA -0.224 4.096 4.320 0.001 0.000 0.267 148 K C -0.154 176.534 176.600 0.145 0.000 1.082 148 K CA 0.566 56.951 56.287 0.164 0.000 0.782 148 K CB -1.440 31.135 32.500 0.124 0.000 1.230 148 K HN 0.366 nan 8.250 nan 0.000 0.488 149 F N 1.497 121.450 119.950 0.005 0.000 2.380 149 F HA 0.319 4.846 4.527 0.000 0.000 0.325 149 F C 0.523 176.314 175.800 -0.014 0.000 1.136 149 F CA -0.116 57.834 58.000 -0.084 0.000 1.171 149 F CB 0.859 39.724 39.000 -0.226 0.000 1.230 149 F HN -0.055 nan 8.300 nan 0.000 0.554 150 K N 5.160 125.197 120.400 -0.604 0.000 2.656 150 K HA 0.273 4.594 4.320 0.001 0.000 0.241 150 K C 0.051 176.417 176.600 -0.390 0.000 0.967 150 K CA -0.401 55.723 56.287 -0.272 0.000 0.946 150 K CB 1.658 34.056 32.500 -0.170 0.000 1.164 150 K HN 0.671 nan 8.250 nan 0.000 0.459 151 V N 3.737 123.620 119.914 -0.051 0.000 2.392 151 V HA -0.247 3.873 4.120 0.001 0.000 0.249 151 V C 1.888 178.035 176.094 0.088 0.000 1.059 151 V CA 2.761 65.139 62.300 0.129 0.000 1.051 151 V CB -0.201 31.864 31.823 0.404 0.000 0.658 151 V HN 0.860 nan 8.190 nan 0.000 0.455 152 A N 0.130 122.994 122.820 0.073 0.000 1.908 152 A HA -0.217 4.103 4.320 0.001 0.000 0.218 152 A C 2.578 180.146 177.584 -0.027 0.000 1.181 152 A CA 2.629 54.698 52.037 0.053 0.000 0.627 152 A CB -0.930 18.108 19.000 0.064 0.000 0.818 152 A HN 0.868 nan 8.150 nan 0.000 0.445 153 S N -1.389 114.267 115.700 -0.073 0.000 2.387 153 S HA -0.117 4.354 4.470 0.001 0.000 0.226 153 S C 1.859 176.380 174.600 -0.133 0.000 1.026 153 S CA 1.201 59.333 58.200 -0.113 0.000 0.972 153 S CB -0.723 62.400 63.200 -0.128 0.000 0.814 153 S HN 0.561 nan 8.310 nan 0.000 0.477 154 F N 4.391 124.180 119.950 -0.269 0.000 2.075 154 F HA -0.122 4.405 4.527 0.000 0.000 0.297 154 F C 2.483 178.243 175.800 -0.066 0.000 1.113 154 F CA 2.035 59.930 58.000 -0.175 0.000 1.218 154 F CB -0.428 38.451 39.000 -0.201 0.000 0.984 154 F HN 0.288 nan 8.300 nan 0.000 0.472 155 R N 0.627 121.106 120.500 -0.036 0.000 2.092 155 R HA -0.082 4.258 4.340 0.001 0.000 0.231 155 R C 1.898 178.060 176.300 -0.230 0.000 1.119 155 R CA 1.817 57.766 56.100 -0.252 0.000 0.970 155 R CB -0.959 28.946 30.300 -0.659 0.000 0.864 155 R HN 0.224 nan 8.270 nan 0.000 0.440 156 K N 0.786 121.078 120.400 -0.179 0.000 2.097 156 K HA -0.086 4.234 4.320 0.001 0.000 0.205 156 K C 2.008 178.473 176.600 -0.224 0.000 1.050 156 K CA 1.422 57.616 56.287 -0.155 0.000 0.938 156 K CB -0.122 32.313 32.500 -0.109 0.000 0.718 156 K HN 0.267 nan 8.250 nan 0.000 0.442 157 K N 0.517 120.720 120.400 -0.328 0.000 2.063 157 K HA -0.183 4.137 4.320 0.001 0.000 0.208 157 K C 0.966 177.177 176.600 -0.649 0.000 1.048 157 K CA 1.543 57.530 56.287 -0.500 0.000 0.928 157 K CB -0.070 32.046 32.500 -0.640 0.000 0.713 157 K HN 0.133 nan 8.250 nan 0.000 0.442 158 Y N 1.488 121.566 120.300 -0.371 0.000 2.470 158 Y HA 0.121 4.671 4.550 0.000 0.000 0.302 158 Y C -0.284 175.499 175.900 -0.195 0.000 1.194 158 Y CA 0.284 58.203 58.100 -0.302 0.000 1.271 158 Y CB -0.026 38.192 38.460 -0.403 0.000 1.092 158 Y HN 0.203 nan 8.280 nan 0.000 0.513 159 E N -0.164 119.971 120.200 -0.108 0.000 2.476 159 E HA -0.239 4.111 4.350 0.001 0.000 0.251 159 E C -0.724 175.858 176.600 -0.030 0.000 1.130 159 E CA 0.118 56.478 56.400 -0.065 0.000 0.736 159 E CB -1.750 27.921 29.700 -0.048 0.000 1.298 159 E HN 0.448 nan 8.360 nan 0.000 0.400 160 L N 0.367 121.563 121.223 -0.045 0.000 2.357 160 L HA 0.449 4.790 4.340 0.001 0.000 0.273 160 L C 1.238 178.127 176.870 0.032 0.000 1.080 160 L CA -0.594 54.243 54.840 -0.005 0.000 0.803 160 L CB 0.960 42.976 42.059 -0.073 0.000 1.174 160 L HN 0.040 nan 8.230 nan 0.000 0.443 161 R N 0.796 121.357 120.500 0.100 0.000 2.517 161 R HA 0.568 4.909 4.340 0.001 0.000 0.250 161 R C -0.015 176.404 176.300 0.197 0.000 1.213 161 R CA -0.648 55.516 56.100 0.107 0.000 1.146 161 R CB 0.422 30.771 30.300 0.081 0.000 1.279 161 R HN 0.731 nan 8.270 nan 0.000 0.597 162 A N 1.811 124.708 122.820 0.129 0.000 2.492 162 A HA 0.187 4.507 4.320 0.001 0.000 0.236 162 A C -2.038 175.594 177.584 0.080 0.000 1.078 162 A CA -0.965 51.147 52.037 0.125 0.000 0.773 162 A CB -0.601 18.410 19.000 0.018 0.000 1.023 162 A HN 0.363 nan 8.150 nan 0.000 0.504 163 P HA 0.059 nan 4.420 nan 0.000 0.264 163 P C 1.030 178.160 177.300 -0.284 0.000 1.183 163 P CA 0.381 63.226 63.100 -0.425 0.000 0.763 163 P CB 0.223 31.591 31.700 -0.553 0.000 0.807 164 V N 0.594 120.350 119.914 -0.263 0.000 2.788 164 V HA 0.342 4.462 4.120 0.001 0.000 0.251 164 V C 0.759 176.717 176.094 -0.226 0.000 1.068 164 V CA 1.277 63.495 62.300 -0.137 0.000 1.090 164 V CB -1.092 30.748 31.823 0.029 0.000 0.710 164 V HN 0.628 nan 8.190 nan 0.000 0.467 165 A N -1.304 121.254 122.820 -0.436 0.000 2.594 165 A HA 0.919 5.239 4.320 0.001 0.000 0.295 165 A C -0.292 177.098 177.584 -0.322 0.000 1.071 165 A CA -0.010 51.796 52.037 -0.385 0.000 0.685 165 A CB 1.434 20.078 19.000 -0.593 0.000 1.285 165 A HN 1.329 nan 8.150 nan 0.000 0.405 166 G N -1.065 107.642 108.800 -0.154 0.000 2.466 166 G HA2 0.734 4.694 3.960 0.001 0.000 0.291 166 G HA3 0.734 4.694 3.960 0.001 0.000 0.291 166 G C -0.901 174.149 174.900 0.251 0.000 1.460 166 G CA 0.515 45.649 45.100 0.056 0.000 0.791 166 G HN 1.539 nan 8.290 nan 0.000 0.505 167 T N -2.264 112.560 114.554 0.449 0.000 2.661 167 T HA 0.626 4.976 4.350 0.001 0.000 0.305 167 T C -1.823 173.119 174.700 0.403 0.000 1.441 167 T CA 0.270 62.631 62.100 0.435 0.000 0.999 167 T CB 1.242 70.286 68.868 0.293 0.000 1.650 167 T HN 1.899 nan 8.240 nan 0.000 0.489 168 C N 2.508 121.982 119.300 0.290 0.000 2.985 168 C HA 0.892 5.352 4.460 0.001 0.000 0.332 168 C C -1.865 173.279 174.990 0.257 0.000 1.164 168 C CA -0.694 58.425 59.018 0.168 0.000 1.347 168 C CB -0.087 27.608 27.740 -0.074 0.000 1.764 168 C HN 0.899 nan 8.230 nan 0.000 0.489 169 Y N 2.700 123.137 120.300 0.228 0.000 2.524 169 Y HA 0.812 5.362 4.550 0.000 0.000 0.344 169 Y C -0.477 175.545 175.900 0.203 0.000 1.012 169 Y CA -0.877 57.342 58.100 0.198 0.000 1.068 169 Y CB 0.946 39.533 38.460 0.212 0.000 1.249 169 Y HN 0.728 nan 8.280 nan 0.000 0.468 170 Q N 1.600 121.567 119.800 0.277 0.000 2.301 170 Q HA 0.878 5.218 4.340 0.001 0.000 0.267 170 Q C -1.356 174.845 176.000 0.336 0.000 1.035 170 Q CA -1.390 54.546 55.803 0.221 0.000 0.856 170 Q CB 2.430 31.242 28.738 0.124 0.000 1.337 170 Q HN 0.970 nan 8.270 nan 0.000 0.450 171 A N 1.485 124.511 122.820 0.344 0.000 2.589 171 A HA 0.561 4.881 4.320 0.001 0.000 0.296 171 A C -1.510 176.196 177.584 0.204 0.000 1.062 171 A CA -0.793 51.394 52.037 0.249 0.000 0.686 171 A CB 1.579 20.689 19.000 0.182 0.000 1.282 171 A HN 0.787 nan 8.150 nan 0.000 0.404 172 E N 0.447 120.728 120.200 0.136 0.000 2.378 172 E HA 0.543 4.894 4.350 0.001 0.000 0.265 172 E C -0.521 176.175 176.600 0.160 0.000 0.932 172 E CA -0.937 55.552 56.400 0.149 0.000 0.795 172 E CB 1.065 30.862 29.700 0.161 0.000 1.296 172 E HN 0.744 nan 8.360 nan 0.000 0.438 173 W N 2.734 124.033 121.300 -0.002 0.000 2.293 173 W HA 0.059 4.719 4.660 0.001 0.000 0.342 173 W C -0.502 176.023 176.519 0.010 0.000 1.274 173 W CA 1.037 58.380 57.345 -0.002 0.000 1.290 173 W CB 0.565 30.021 29.460 -0.006 0.000 1.176 173 W HN 0.741 nan 8.180 nan 0.000 0.570 174 D N 2.234 122.171 120.400 -0.773 0.000 2.744 174 D HA 0.087 4.727 4.640 0.001 0.000 0.304 174 D C 0.303 175.629 176.300 -1.623 0.000 1.179 174 D CA -0.239 53.244 54.000 -0.861 0.000 1.024 174 D CB 0.345 40.941 40.800 -0.341 0.000 1.453 174 D HN 0.405 nan 8.370 nan 0.000 0.529 175 D N -1.293 118.592 120.400 -0.857 0.000 2.363 175 D HA -0.131 4.509 4.640 0.001 0.000 0.226 175 D C 1.094 177.199 176.300 -0.326 0.000 1.020 175 D CA 0.257 53.912 54.000 -0.575 0.000 0.892 175 D CB -0.509 40.178 40.800 -0.188 0.000 0.900 175 D HN 0.421 nan 8.370 nan 0.000 0.531 176 Y N 0.957 121.010 120.300 -0.412 0.000 2.365 176 Y HA 0.048 4.598 4.550 0.000 0.000 0.293 176 Y C 1.982 177.736 175.900 -0.245 0.000 1.119 176 Y CA 0.446 58.389 58.100 -0.262 0.000 1.203 176 Y CB -0.059 38.267 38.460 -0.223 0.000 1.026 176 Y HN -0.119 nan 8.280 nan 0.000 0.549 177 V N 2.107 121.707 119.914 -0.523 0.000 2.282 177 V HA -0.280 3.840 4.120 0.001 0.000 0.249 177 V C -0.283 175.716 176.094 -0.158 0.000 1.057 177 V CA 2.487 64.551 62.300 -0.393 0.000 1.032 177 V CB -1.974 29.637 31.823 -0.353 0.000 0.645 177 V HN 0.301 nan 8.190 nan 0.000 0.447 178 P HA -0.168 nan 4.420 nan 0.000 0.216 178 P C 1.699 178.978 177.300 -0.035 0.000 1.153 178 P CA 1.431 64.574 63.100 0.072 0.000 0.858 178 P CB -0.093 31.669 31.700 0.104 0.000 0.789 179 K N -0.686 119.591 120.400 -0.206 0.000 2.103 179 K HA -0.014 4.306 4.320 0.001 0.000 0.204 179 K C 2.076 178.487 176.600 -0.315 0.000 1.052 179 K CA 0.634 56.784 56.287 -0.227 0.000 0.945 179 K CB -1.055 31.306 32.500 -0.233 0.000 0.722 179 K HN 0.217 nan 8.250 nan 0.000 0.443 180 L N 0.055 120.923 121.223 -0.592 0.000 2.042 180 L HA -0.231 4.109 4.340 0.001 0.000 0.210 180 L C 2.012 178.672 176.870 -0.350 0.000 1.076 180 L CA 1.606 56.139 54.840 -0.512 0.000 0.749 180 L CB -0.274 41.405 42.059 -0.633 0.000 0.893 180 L HN 0.171 nan 8.230 nan 0.000 0.432 181 Y N 0.217 120.413 120.300 -0.173 0.000 2.421 181 Y HA -0.203 4.347 4.550 0.001 0.000 0.292 181 Y C 2.543 178.407 175.900 -0.060 0.000 1.136 181 Y CA 1.151 59.196 58.100 -0.093 0.000 1.255 181 Y CB -0.090 38.331 38.460 -0.065 0.000 0.991 181 Y HN 0.287 nan 8.280 nan 0.000 0.552 182 E N -0.208 120.015 120.200 0.038 0.000 2.107 182 E HA -0.259 4.092 4.350 0.001 0.000 0.191 182 E C 2.089 178.686 176.600 -0.006 0.000 0.982 182 E CA 0.982 57.392 56.400 0.017 0.000 0.809 182 E CB -0.118 29.582 29.700 0.001 0.000 0.756 182 E HN 0.540 nan 8.360 nan 0.000 0.459 183 Q N 0.866 120.641 119.800 -0.043 0.000 2.124 183 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 183 Q C 1.913 177.898 176.000 -0.023 0.000 0.977 183 Q CA 0.954 56.739 55.803 -0.030 0.000 0.850 183 Q CB 0.042 28.759 28.738 -0.036 0.000 0.901 183 Q HN 0.286 nan 8.270 nan 0.000 0.429 184 L N 1.233 122.428 121.223 -0.047 0.000 2.610 184 L HA 0.009 4.349 4.340 0.001 0.000 0.232 184 L C 1.929 178.816 176.870 0.028 0.000 1.149 184 L CA 0.505 55.336 54.840 -0.016 0.000 0.872 184 L CB -0.129 41.895 42.059 -0.058 0.000 0.992 184 L HN 0.231 nan 8.230 nan 0.000 0.447 185 S N -1.008 114.711 115.700 0.031 0.000 2.660 185 S HA 0.084 4.554 4.470 0.001 0.000 0.223 185 S C 1.070 175.686 174.600 0.025 0.000 0.963 185 S CA -0.023 58.200 58.200 0.038 0.000 0.932 185 S CB -0.391 62.833 63.200 0.039 0.000 0.775 185 S HN 0.303 nan 8.310 nan 0.000 0.531 186 G N 0.000 108.812 108.800 0.019 0.000 5.446 186 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 186 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 186 G CA 0.000 45.110 45.100 0.016 0.000 0.502 186 G HN 0.000 nan 8.290 nan 0.000 0.925