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 3biv_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.146 176.117 0.049 0.000 1.063 16 I CA 0.000 61.330 61.300 0.051 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 V N 6.159 126.108 119.914 0.058 0.000 2.465 17 V HA 0.432 4.513 4.120 -0.065 0.000 0.279 17 V C 0.890 177.016 176.094 0.053 0.000 1.045 17 V CA -0.203 62.127 62.300 0.051 0.000 0.938 17 V CB 1.131 32.984 31.823 0.050 0.000 0.986 17 V HN 0.846 nan 8.190 nan 0.000 0.467 18 E N 1.710 121.935 120.200 0.042 0.000 2.694 18 E HA -0.170 4.141 4.350 -0.065 0.000 0.272 18 E C 0.541 177.168 176.600 0.045 0.000 1.040 18 E CA 1.010 57.433 56.400 0.039 0.000 0.809 18 E CB -1.274 28.453 29.700 0.044 0.000 1.389 18 E HN 0.998 nan 8.360 nan 0.000 0.413 19 G N -0.074 108.749 108.800 0.038 0.000 2.736 19 G HA2 0.685 4.606 3.960 -0.065 0.000 0.229 19 G HA3 0.685 4.606 3.960 -0.065 0.000 0.229 19 G C -0.019 174.892 174.900 0.018 0.000 1.380 19 G CA 0.408 45.528 45.100 0.033 0.000 1.040 19 G HN 0.392 nan 8.290 nan 0.000 0.568 20 S N -1.368 114.336 115.700 0.006 0.000 2.651 20 S HA 0.470 4.901 4.470 -0.065 0.000 0.279 20 S C -1.589 173.007 174.600 -0.008 0.000 1.148 20 S CA -0.722 57.480 58.200 0.004 0.000 0.837 20 S CB 1.840 65.045 63.200 0.009 0.000 1.138 20 S HN 0.338 nan 8.310 nan 0.000 0.478 21 D N 1.946 122.348 120.400 0.004 0.000 2.488 21 D HA 0.483 5.084 4.640 -0.065 0.000 0.238 21 D C 0.608 176.921 176.300 0.022 0.000 1.138 21 D CA 0.604 54.611 54.000 0.012 0.000 0.873 21 D CB 0.822 41.651 40.800 0.049 0.000 1.183 21 D HN 0.851 nan 8.370 nan 0.000 0.458 22 A N 2.819 125.653 122.820 0.024 0.000 2.366 22 A HA 0.184 4.464 4.320 -0.065 0.000 0.249 22 A C 0.540 178.168 177.584 0.074 0.000 1.084 22 A CA -0.345 51.702 52.037 0.017 0.000 0.794 22 A CB 0.268 19.244 19.000 -0.040 0.000 1.034 22 A HN 0.560 nan 8.150 nan 0.000 0.491 23 E N 0.308 120.498 120.200 -0.017 0.000 2.374 23 E HA 0.226 4.537 4.350 -0.065 0.000 0.260 23 E C -0.268 176.263 176.600 -0.115 0.000 1.101 23 E CA -0.596 55.771 56.400 -0.054 0.000 0.907 23 E CB 0.477 30.139 29.700 -0.064 0.000 1.014 23 E HN 0.449 nan 8.360 nan 0.000 0.427 24 I N 2.023 122.483 120.570 -0.183 0.000 2.668 24 I HA -0.017 4.114 4.170 -0.065 0.000 0.285 24 I C 1.526 177.586 176.117 -0.094 0.000 1.168 24 I CA 1.017 62.201 61.300 -0.194 0.000 1.424 24 I CB -0.562 37.352 38.000 -0.143 0.000 1.377 24 I HN 0.897 nan 8.210 nan 0.000 0.560 25 G N 5.435 114.202 108.800 -0.055 0.000 2.162 25 G HA2 -0.364 3.557 3.960 -0.065 0.000 0.260 25 G HA3 -0.364 3.557 3.960 -0.065 0.000 0.260 25 G C 1.016 175.751 174.900 -0.276 0.000 0.976 25 G CA 0.635 45.655 45.100 -0.133 0.000 0.655 25 G HN 0.605 nan 8.290 nan 0.000 0.533 26 M N 0.125 119.564 119.600 -0.270 0.000 2.229 26 M HA 0.185 4.626 4.480 -0.065 0.000 0.264 26 M C 1.483 177.404 176.300 -0.631 0.000 1.063 26 M CA 2.038 57.125 55.300 -0.355 0.000 1.114 26 M CB 0.212 32.664 32.600 -0.246 0.000 1.387 26 M HN 0.437 nan 8.290 nan 0.000 0.420 27 S N 0.226 115.512 115.700 -0.690 0.000 2.359 27 S HA 0.344 4.775 4.470 -0.065 0.000 0.148 27 S C -2.140 171.834 174.600 -1.045 0.000 1.610 27 S CA -1.236 56.304 58.200 -1.100 0.000 1.274 27 S CB 0.562 63.380 63.200 -0.637 0.000 1.380 27 S HN 0.211 nan 8.310 nan 0.000 0.380 28 P HA 0.106 nan 4.420 nan 0.000 0.245 28 P C 0.647 177.792 177.300 -0.259 0.000 1.212 28 P CA 0.130 62.935 63.100 -0.492 0.000 0.774 28 P CB -0.410 31.070 31.700 -0.366 0.000 0.999 29 W N -0.938 120.349 121.300 -0.022 0.000 3.290 29 W HA 0.397 5.023 4.660 -0.057 0.000 0.287 29 W C 0.577 177.120 176.519 0.039 0.000 1.288 29 W CA -0.619 56.725 57.345 -0.001 0.000 1.725 29 W CB -1.382 28.067 29.460 -0.018 0.000 1.103 29 W HN -0.151 nan 8.180 nan 0.000 0.670 30 Q N 2.102 121.913 119.800 0.018 0.000 2.289 30 Q HA 0.281 4.582 4.340 -0.065 0.000 0.273 30 Q C -0.702 175.435 176.000 0.227 0.000 1.029 30 Q CA 0.234 56.101 55.803 0.105 0.000 0.896 30 Q CB 0.886 29.582 28.738 -0.070 0.000 1.182 30 Q HN 0.114 nan 8.270 nan 0.000 0.385 31 V N 5.626 125.705 119.914 0.275 0.000 2.628 31 V HA 0.416 4.497 4.120 -0.065 0.000 0.306 31 V C -0.287 176.037 176.094 0.383 0.000 1.045 31 V CA -0.850 61.625 62.300 0.291 0.000 0.905 31 V CB 1.807 33.767 31.823 0.228 0.000 0.997 31 V HN 0.918 nan 8.190 nan 0.000 0.436 32 M N 4.809 124.605 119.600 0.327 0.000 2.129 32 M HA 0.537 4.978 4.480 -0.065 0.000 0.348 32 M C -1.416 174.995 176.300 0.186 0.000 1.116 32 M CA -0.727 54.726 55.300 0.256 0.000 1.022 32 M CB 1.080 33.633 32.600 -0.077 0.000 1.599 32 M HN 0.572 nan 8.290 nan 0.000 0.449 33 L N 6.104 127.441 121.223 0.191 0.000 2.313 33 L HA 0.396 4.697 4.340 -0.065 0.000 0.282 33 L C -1.396 175.586 176.870 0.185 0.000 1.092 33 L CA 0.478 55.413 54.840 0.158 0.000 0.831 33 L CB 0.608 42.734 42.059 0.112 0.000 1.159 33 L HN 0.659 nan 8.230 nan 0.000 0.442 34 F N 4.986 124.938 119.950 0.004 0.000 2.493 34 F HA 0.535 5.034 4.527 -0.046 0.000 0.329 34 F C 0.335 176.125 175.800 -0.016 0.000 1.126 34 F CA -0.700 57.289 58.000 -0.019 0.000 0.937 34 F CB 0.952 39.927 39.000 -0.041 0.000 1.146 34 F HN 0.513 nan 8.300 nan 0.000 0.442 35 R N 2.966 123.100 120.500 -0.609 0.000 2.745 35 R HA 0.600 4.901 4.340 -0.065 0.000 0.251 35 R C -0.137 175.872 176.300 -0.484 0.000 1.257 35 R CA 0.118 55.967 56.100 -0.419 0.000 1.102 35 R CB 0.107 30.210 30.300 -0.329 0.000 1.151 35 R HN 0.851 nan 8.270 nan 0.000 0.571 36 S N 2.101 117.737 115.700 -0.107 0.000 2.443 36 S HA 0.242 4.673 4.470 -0.065 0.000 0.284 36 S C -1.843 172.702 174.600 -0.092 0.000 1.206 36 S CA -1.306 56.842 58.200 -0.086 0.000 1.074 36 S CB -0.225 62.946 63.200 -0.050 0.000 0.963 36 S HN 0.366 nan 8.310 nan 0.000 0.501 37 P HA 0.285 nan 4.420 nan 0.000 0.279 37 P C -0.926 176.254 177.300 -0.201 0.000 1.252 37 P CA -0.594 62.441 63.100 -0.108 0.000 0.811 37 P CB 0.505 32.158 31.700 -0.079 0.000 1.035 38 Q N 1.458 121.150 119.800 -0.180 0.000 2.325 38 Q HA 0.116 4.417 4.340 -0.065 0.000 0.256 38 Q C 0.387 176.149 176.000 -0.397 0.000 1.142 38 Q CA 0.350 55.942 55.803 -0.353 0.000 0.902 38 Q CB 0.048 28.845 28.738 0.098 0.000 1.350 38 Q HN 0.500 nan 8.270 nan 0.000 0.449 39 E N 1.713 121.483 120.200 -0.716 0.000 2.416 39 E HA 0.409 4.720 4.350 -0.065 0.000 0.273 39 E C -1.217 175.157 176.600 -0.377 0.000 0.935 39 E CA -1.153 55.033 56.400 -0.356 0.000 0.784 39 E CB 1.099 30.683 29.700 -0.193 0.000 1.301 39 E HN 0.282 nan 8.360 nan 0.000 0.454 40 L N 2.093 123.285 121.223 -0.051 0.000 2.462 40 L HA 0.143 4.444 4.340 -0.065 0.000 0.272 40 L C 0.068 176.940 176.870 0.002 0.000 1.166 40 L CA 0.128 55.000 54.840 0.054 0.000 0.880 40 L CB 0.647 42.770 42.059 0.106 0.000 1.142 40 L HN 0.859 nan 8.230 nan 0.000 0.473 41 L N 4.334 125.567 121.223 0.018 0.000 2.269 41 L HA 0.307 4.608 4.340 -0.065 0.000 0.200 41 L C 0.189 177.096 176.870 0.061 0.000 1.069 41 L CA 0.683 55.530 54.840 0.011 0.000 0.804 41 L CB 0.437 42.488 42.059 -0.013 0.000 0.987 41 L HN 0.788 nan 8.230 nan 0.000 0.468 42 c N -2.659 116.001 118.600 0.100 0.000 3.216 42 c HA 0.570 5.101 4.570 -0.065 0.000 0.346 42 c C 0.251 174.450 174.090 0.182 0.000 1.384 42 c CA -0.859 55.540 56.329 0.117 0.000 1.208 42 c CB 0.666 43.206 42.510 0.050 0.000 1.483 42 c HN 0.446 nan 8.230 nan 0.000 0.453 43 G N 0.135 109.045 108.800 0.184 0.000 2.522 43 G HA2 0.875 4.796 3.960 -0.065 0.000 0.304 43 G HA3 0.875 4.796 3.960 -0.065 0.000 0.304 43 G C -0.548 174.462 174.900 0.183 0.000 1.210 43 G CA 0.495 45.728 45.100 0.222 0.000 0.960 43 G HN 1.807 nan 8.290 nan 0.000 0.497 44 A N -0.965 121.977 122.820 0.204 0.000 2.483 44 A HA 0.812 5.093 4.320 -0.065 0.000 0.294 44 A C -0.436 177.280 177.584 0.220 0.000 1.077 44 A CA 0.179 52.333 52.037 0.194 0.000 0.633 44 A CB 0.858 19.966 19.000 0.181 0.000 1.318 44 A HN 2.177 nan 8.150 nan 0.000 0.455 45 S N -0.656 115.177 115.700 0.221 0.000 2.564 45 S HA 0.693 5.124 4.470 -0.065 0.000 0.274 45 S C -1.259 173.481 174.600 0.233 0.000 1.124 45 S CA -0.584 57.765 58.200 0.249 0.000 0.869 45 S CB 1.444 64.784 63.200 0.234 0.000 1.105 45 S HN 1.943 nan 8.310 nan 0.000 0.472 46 L N 3.027 124.403 121.223 0.255 0.000 2.281 46 L HA 0.575 4.876 4.340 -0.065 0.000 0.285 46 L C 0.415 177.389 176.870 0.173 0.000 1.074 46 L CA -0.299 54.672 54.840 0.219 0.000 0.817 46 L CB 0.475 42.659 42.059 0.209 0.000 1.168 46 L HN 0.856 nan 8.230 nan 0.000 0.434 47 I N 1.225 121.901 120.570 0.177 0.000 4.154 47 I HA 0.439 4.570 4.170 -0.065 0.000 0.334 47 I C 0.295 176.496 176.117 0.140 0.000 1.371 47 I CA 0.237 61.608 61.300 0.119 0.000 1.110 47 I CB 0.039 38.107 38.000 0.113 0.000 1.085 47 I HN 0.595 nan 8.210 nan 0.000 0.398 48 S N 0.468 116.304 115.700 0.227 0.000 2.694 48 S HA 0.200 4.631 4.470 -0.065 0.000 0.273 48 S C -0.322 174.507 174.600 0.381 0.000 1.180 48 S CA 0.046 58.418 58.200 0.287 0.000 0.864 48 S CB 0.800 64.178 63.200 0.297 0.000 1.198 48 S HN 0.232 nan 8.310 nan 0.000 0.499 49 D N -0.307 120.316 120.400 0.372 0.000 2.355 49 D HA 0.127 4.728 4.640 -0.065 0.000 0.218 49 D C 1.083 177.468 176.300 0.141 0.000 1.004 49 D CA 0.349 54.507 54.000 0.264 0.000 0.880 49 D CB -0.170 40.564 40.800 -0.110 0.000 0.911 49 D HN 0.511 nan 8.370 nan 0.000 0.528 50 R N -1.766 118.818 120.500 0.141 0.000 2.541 50 R HA 0.214 4.515 4.340 -0.065 0.000 0.332 50 R C -0.892 175.306 176.300 -0.169 0.000 0.951 50 R CA -0.407 55.665 56.100 -0.047 0.000 1.136 50 R CB 0.656 30.859 30.300 -0.162 0.000 1.449 50 R HN 0.033 nan 8.270 nan 0.000 0.531 51 W N 0.343 121.700 121.300 0.096 0.000 2.656 51 W HA 0.483 5.104 4.660 -0.065 0.000 0.327 51 W C -0.647 175.936 176.519 0.106 0.000 1.041 51 W CA -0.659 56.738 57.345 0.087 0.000 1.229 51 W CB 1.785 31.277 29.460 0.054 0.000 1.397 51 W HN -0.358 nan 8.180 nan 0.000 0.479 52 V N 4.823 124.948 119.914 0.352 0.000 2.495 52 V HA 0.439 4.520 4.120 -0.065 0.000 0.298 52 V C -0.809 175.456 176.094 0.285 0.000 1.031 52 V CA -1.056 61.406 62.300 0.270 0.000 0.871 52 V CB 1.519 33.463 31.823 0.201 0.000 0.988 52 V HN 0.354 nan 8.190 nan 0.000 0.432 53 L N 4.506 125.876 121.223 0.245 0.000 2.309 53 L HA 0.876 5.177 4.340 -0.065 0.000 0.282 53 L C 0.002 176.995 176.870 0.204 0.000 1.036 53 L CA 0.978 55.959 54.840 0.236 0.000 0.806 53 L CB 1.844 44.031 42.059 0.213 0.000 1.220 53 L HN 0.866 nan 8.230 nan 0.000 0.429 54 T N 2.780 117.445 114.554 0.186 0.000 2.618 54 T HA 0.815 5.126 4.350 -0.065 0.000 0.293 54 T C -1.400 173.349 174.700 0.082 0.000 1.093 54 T CA -0.045 62.131 62.100 0.127 0.000 1.061 54 T CB 1.043 69.971 68.868 0.099 0.000 1.498 54 T HN 0.867 nan 8.240 nan 0.000 0.494 55 A N 0.544 123.357 122.820 -0.012 0.000 2.309 55 A HA 0.736 5.017 4.320 -0.065 0.000 0.298 55 A C 1.469 178.937 177.584 -0.193 0.000 1.165 55 A CA 0.234 52.219 52.037 -0.087 0.000 0.821 55 A CB 0.401 19.314 19.000 -0.146 0.000 1.102 55 A HN 1.209 nan 8.150 nan 0.000 0.500 56 A N 1.442 124.105 122.820 -0.262 0.000 1.940 56 A HA -0.198 4.083 4.320 -0.065 0.000 0.219 56 A C 1.810 179.166 177.584 -0.380 0.000 1.176 56 A CA 1.913 53.676 52.037 -0.458 0.000 0.631 56 A CB -1.081 17.297 19.000 -1.038 0.000 0.814 56 A HN 1.118 nan 8.150 nan 0.000 0.446 57 H N -1.696 117.240 119.070 -0.224 0.000 2.543 57 H HA -0.087 4.430 4.556 -0.065 0.000 0.286 57 H C 1.761 177.104 175.328 0.024 0.000 1.037 57 H CA 1.348 57.416 56.048 0.033 0.000 1.250 57 H CB -0.813 29.045 29.762 0.161 0.000 1.373 57 H HN 0.429 nan 8.280 nan 0.000 0.580 58 c N 1.175 119.558 118.600 -0.361 0.000 2.432 58 c HA 0.174 4.705 4.570 -0.065 0.000 0.282 58 c C 1.482 175.531 174.090 -0.069 0.000 1.388 58 c CA -0.006 56.201 56.329 -0.205 0.000 1.777 58 c CB -0.838 41.556 42.510 -0.193 0.000 1.882 58 c HN 0.358 nan 8.230 nan 0.000 0.520 59 L N -0.187 120.999 121.223 -0.062 0.000 2.304 59 L HA 0.474 4.775 4.340 -0.065 0.000 0.268 59 L C 0.613 177.471 176.870 -0.019 0.000 1.010 59 L CA -0.171 54.650 54.840 -0.031 0.000 0.813 59 L CB 1.490 43.535 42.059 -0.024 0.000 1.315 59 L HN 0.089 nan 8.230 nan 0.000 0.445 60 T N -3.406 111.126 114.554 -0.038 0.000 2.922 60 T HA 0.272 4.583 4.350 -0.065 0.000 0.281 60 T C 0.771 175.448 174.700 -0.039 0.000 1.005 60 T CA -0.532 61.542 62.100 -0.043 0.000 0.982 60 T CB 1.476 70.316 68.868 -0.046 0.000 1.158 60 T HN 0.545 nan 8.240 nan 0.000 0.566 61 E N 1.079 121.250 120.200 -0.049 0.000 2.086 61 E HA -0.194 4.117 4.350 -0.065 0.000 0.200 61 E C 1.949 178.531 176.600 -0.030 0.000 1.012 61 E CA 1.894 58.267 56.400 -0.044 0.000 0.812 61 E CB -0.275 29.389 29.700 -0.060 0.000 0.743 61 E HN 0.757 nan 8.360 nan 0.000 0.453 62 N N 0.467 119.149 118.700 -0.031 0.000 2.461 62 N HA -0.108 4.593 4.740 -0.065 0.000 0.188 62 N C 0.143 175.640 175.510 -0.022 0.000 1.134 62 N CA 0.635 53.670 53.050 -0.024 0.000 0.878 62 N CB 0.151 38.623 38.487 -0.026 0.000 0.972 62 N HN 0.005 nan 8.380 nan 0.000 0.456 63 D N 0.695 121.079 120.400 -0.027 0.000 2.347 63 D HA 0.099 4.700 4.640 -0.065 0.000 0.215 63 D C 0.823 177.106 176.300 -0.029 0.000 0.976 63 D CA 0.489 54.469 54.000 -0.032 0.000 0.884 63 D CB 0.351 41.128 40.800 -0.039 0.000 0.915 63 D HN 0.539 nan 8.370 nan 0.000 0.526 64 L N -3.478 117.740 121.223 -0.009 0.000 2.503 64 L HA 0.595 4.896 4.340 -0.065 0.000 0.248 64 L C -1.318 175.581 176.870 0.047 0.000 1.126 64 L CA -1.196 53.652 54.840 0.013 0.000 0.929 64 L CB 1.720 43.785 42.059 0.011 0.000 1.544 64 L HN -0.362 nan 8.230 nan 0.000 0.404 65 L N 1.249 122.530 121.223 0.097 0.000 2.434 65 L HA 0.732 5.033 4.340 -0.065 0.000 0.260 65 L C -0.777 176.167 176.870 0.123 0.000 0.983 65 L CA -1.190 53.715 54.840 0.108 0.000 0.820 65 L CB 2.377 44.519 42.059 0.138 0.000 1.361 65 L HN 0.598 nan 8.230 nan 0.000 0.410 66 V N -0.180 119.789 119.914 0.092 0.000 2.394 66 V HA 0.603 4.684 4.120 -0.065 0.000 0.282 66 V C -0.327 175.816 176.094 0.080 0.000 1.031 66 V CA -0.616 61.745 62.300 0.101 0.000 0.881 66 V CB 1.238 33.121 31.823 0.100 0.000 0.982 66 V HN 0.750 nan 8.190 nan 0.000 0.451 67 R N 5.156 125.698 120.500 0.070 0.000 2.310 67 R HA 0.747 5.048 4.340 -0.065 0.000 0.324 67 R C -0.951 175.389 176.300 0.067 0.000 0.955 67 R CA -0.451 55.661 56.100 0.020 0.000 0.830 67 R CB 1.845 32.086 30.300 -0.097 0.000 1.154 67 R HN 0.777 nan 8.270 nan 0.000 0.458 68 I N 0.601 121.221 120.570 0.083 0.000 2.603 68 I HA 0.439 4.569 4.170 -0.065 0.000 0.300 68 I C 1.029 177.213 176.117 0.112 0.000 1.017 68 I CA -0.540 60.836 61.300 0.126 0.000 1.098 68 I CB 2.103 40.188 38.000 0.140 0.000 1.279 68 I HN 0.871 nan 8.210 nan 0.000 0.437 69 G N 3.101 111.985 108.800 0.139 0.000 2.141 69 G HA2 -0.207 3.714 3.960 -0.065 0.000 0.242 69 G HA3 -0.207 3.714 3.960 -0.065 0.000 0.242 69 G C 0.119 175.075 174.900 0.094 0.000 0.982 69 G CA -0.382 44.795 45.100 0.129 0.000 0.662 69 G HN 0.569 nan 8.290 nan 0.000 0.527 70 K N -1.012 119.483 120.400 0.160 0.000 2.154 70 K HA 0.551 4.832 4.320 -0.065 0.000 0.264 70 K C 0.735 177.579 176.600 0.407 0.000 1.008 70 K CA -0.141 56.246 56.287 0.166 0.000 0.937 70 K CB 1.288 33.776 32.500 -0.019 0.000 1.002 70 K HN 0.362 nan 8.250 nan 0.000 0.469 71 H N -0.306 118.884 119.070 0.200 0.000 2.067 71 H HA 0.105 4.610 4.556 -0.086 0.000 0.220 71 H C 0.168 175.693 175.328 0.330 0.000 0.883 71 H CA 0.229 56.429 56.048 0.254 0.000 1.042 71 H CB 0.403 30.199 29.762 0.056 0.000 1.305 71 H HN 0.477 nan 8.280 nan 0.000 0.430 72 S N 0.684 116.424 115.700 0.066 0.000 2.564 72 S HA 0.099 4.529 4.470 -0.065 0.000 0.278 72 S C 1.457 175.956 174.600 -0.167 0.000 1.333 72 S CA -0.155 58.019 58.200 -0.042 0.000 1.048 72 S CB 0.825 64.001 63.200 -0.039 0.000 0.900 72 S HN 0.536 nan 8.310 nan 0.000 0.505 73 R N 1.670 122.060 120.500 -0.183 0.000 2.064 73 R HA -0.084 4.217 4.340 -0.065 0.000 0.228 73 R C 2.212 178.306 176.300 -0.344 0.000 1.144 73 R CA 2.310 58.139 56.100 -0.451 0.000 0.932 73 R CB -0.941 29.290 30.300 -0.114 0.000 0.833 73 R HN 0.860 nan 8.270 nan 0.000 0.429 74 T N -1.422 113.033 114.554 -0.166 0.000 3.054 74 T HA 0.120 4.431 4.350 -0.065 0.000 0.259 74 T C 1.174 175.811 174.700 -0.105 0.000 1.092 74 T CA -0.193 61.842 62.100 -0.107 0.000 1.121 74 T CB 0.015 68.859 68.868 -0.040 0.000 0.912 74 T HN 0.002 nan 8.240 nan 0.000 0.489 75 R N 0.438 120.875 120.500 -0.105 0.000 2.531 75 R HA 0.298 4.599 4.340 -0.065 0.000 0.273 75 R C -0.012 176.244 176.300 -0.073 0.000 1.070 75 R CA -0.494 55.564 56.100 -0.070 0.000 1.112 75 R CB 0.484 30.744 30.300 -0.066 0.000 1.049 75 R HN 0.376 nan 8.270 nan 0.000 0.508 76 Y N 2.430 122.643 120.300 -0.145 0.000 2.786 76 Y HA 0.329 4.852 4.550 -0.045 0.000 0.466 76 Y C -0.312 175.516 175.900 -0.121 0.000 1.433 76 Y CA -0.321 57.686 58.100 -0.155 0.000 1.983 76 Y CB 0.488 38.869 38.460 -0.132 0.000 1.771 76 Y HN 0.585 nan 8.280 nan 0.000 0.667 77 R N 0.817 120.886 120.500 -0.719 0.000 2.536 77 R HA 0.219 4.520 4.340 -0.065 0.000 0.269 77 R C -1.163 174.964 176.300 -0.288 0.000 1.113 77 R CA -0.195 55.577 56.100 -0.547 0.000 0.948 77 R CB 0.520 30.672 30.300 -0.247 0.000 1.237 77 R HN 0.829 nan 8.270 nan 0.000 0.441 78 N N 2.241 120.822 118.700 -0.197 0.000 2.878 78 N HA -0.199 4.502 4.740 -0.065 0.000 0.247 78 N C -0.077 175.367 175.510 -0.110 0.000 1.021 78 N CA 1.880 54.870 53.050 -0.100 0.000 0.873 78 N CB -1.097 37.349 38.487 -0.068 0.000 1.128 78 N HN 0.651 nan 8.380 nan 0.000 0.571 79 I N -0.546 119.911 120.570 -0.188 0.000 3.685 79 I HA 0.023 4.154 4.170 -0.065 0.000 0.258 79 I C 0.908 176.953 176.117 -0.120 0.000 1.135 79 I CA -0.217 60.960 61.300 -0.205 0.000 1.436 79 I CB 0.071 37.829 38.000 -0.403 0.000 1.670 79 I HN 0.125 nan 8.210 nan 0.000 0.424 80 E N 3.372 123.469 120.200 -0.172 0.000 2.392 80 E HA 0.207 4.518 4.350 -0.065 0.000 0.259 80 E C -0.809 175.785 176.600 -0.011 0.000 1.108 80 E CA -0.306 56.048 56.400 -0.076 0.000 0.916 80 E CB 0.750 30.384 29.700 -0.110 0.000 0.989 80 E HN -0.030 nan 8.360 nan 0.000 0.432 81 K N 2.116 122.542 120.400 0.044 0.000 2.345 81 K HA 0.456 4.737 4.320 -0.065 0.000 0.255 81 K C -0.660 175.980 176.600 0.068 0.000 0.934 81 K CA -0.644 55.684 56.287 0.068 0.000 0.801 81 K CB 1.724 34.272 32.500 0.080 0.000 1.137 81 K HN 0.554 nan 8.250 nan 0.000 0.424 82 I N 1.956 122.568 120.570 0.070 0.000 2.339 82 I HA 0.240 4.371 4.170 -0.065 0.000 0.290 82 I C -0.070 176.071 176.117 0.040 0.000 0.994 82 I CA -0.401 60.927 61.300 0.048 0.000 1.191 82 I CB 1.625 39.643 38.000 0.031 0.000 1.343 82 I HN 0.358 nan 8.210 nan 0.000 0.458 83 S N 6.652 122.378 115.700 0.043 0.000 2.607 83 S HA 0.656 5.087 4.470 -0.065 0.000 0.303 83 S C -0.322 174.294 174.600 0.026 0.000 1.086 83 S CA -0.868 57.352 58.200 0.032 0.000 0.995 83 S CB 2.153 65.374 63.200 0.035 0.000 1.084 83 S HN 0.457 nan 8.310 nan 0.000 0.507 84 M N 1.955 121.561 119.600 0.010 0.000 2.367 84 M HA 0.428 4.869 4.480 -0.065 0.000 0.339 84 M C -0.873 175.419 176.300 -0.013 0.000 1.177 84 M CA -0.522 54.779 55.300 0.001 0.000 1.068 84 M CB 0.709 33.305 32.600 -0.007 0.000 1.602 84 M HN 0.352 nan 8.290 nan 0.000 0.457 85 L N 1.873 123.088 121.223 -0.014 0.000 2.319 85 L HA 0.154 4.455 4.340 -0.065 0.000 0.280 85 L C 1.238 178.076 176.870 -0.053 0.000 1.099 85 L CA 0.115 54.936 54.840 -0.032 0.000 0.828 85 L CB 0.710 42.757 42.059 -0.021 0.000 1.150 85 L HN 0.882 nan 8.230 nan 0.000 0.442 86 E N 2.845 122.998 120.200 -0.079 0.000 2.075 86 E HA -0.022 4.289 4.350 -0.065 0.000 0.190 86 E C 0.132 176.670 176.600 -0.104 0.000 0.969 86 E CA 0.625 56.974 56.400 -0.085 0.000 0.815 86 E CB 0.673 30.315 29.700 -0.097 0.000 0.776 86 E HN 0.484 nan 8.360 nan 0.000 0.457 87 K N -0.011 120.317 120.400 -0.121 0.000 2.546 87 K HA 0.417 4.698 4.320 -0.065 0.000 0.264 87 K C -1.728 174.756 176.600 -0.194 0.000 0.937 87 K CA -0.418 55.736 56.287 -0.222 0.000 0.833 87 K CB 1.598 33.885 32.500 -0.354 0.000 1.378 87 K HN 0.004 nan 8.250 nan 0.000 0.432 88 I N 3.802 124.196 120.570 -0.293 0.000 2.412 88 I HA 0.394 4.525 4.170 -0.065 0.000 0.296 88 I C -1.031 174.901 176.117 -0.309 0.000 0.987 88 I CA -0.879 60.343 61.300 -0.129 0.000 1.180 88 I CB 1.059 39.025 38.000 -0.057 0.000 1.340 88 I HN 0.535 nan 8.210 nan 0.000 0.455 89 Y N 6.120 126.523 120.300 0.171 0.000 2.327 89 Y HA 0.521 5.032 4.550 -0.066 0.000 0.325 89 Y C -0.176 175.953 175.900 0.382 0.000 0.999 89 Y CA -0.714 57.533 58.100 0.245 0.000 1.195 89 Y CB 0.995 39.610 38.460 0.259 0.000 1.132 89 Y HN 0.282 nan 8.280 nan 0.000 0.455 90 I N 3.100 123.901 120.570 0.386 0.000 2.428 90 I HA 0.182 4.313 4.170 -0.065 0.000 0.296 90 I C 0.533 176.775 176.117 0.208 0.000 0.985 90 I CA -0.980 60.477 61.300 0.261 0.000 1.260 90 I CB 0.848 38.935 38.000 0.146 0.000 1.389 90 I HN 0.606 nan 8.210 nan 0.000 0.484 91 H N 8.108 127.006 119.070 -0.287 0.000 3.125 91 H HA 0.010 4.526 4.556 -0.065 0.000 0.310 91 H C -1.647 173.596 175.328 -0.142 0.000 0.980 91 H CA -0.807 54.837 56.048 -0.673 0.000 1.422 91 H CB 1.234 30.502 29.762 -0.825 0.000 1.432 91 H HN 0.360 nan 8.280 nan 0.000 0.577 92 P HA -0.035 nan 4.420 nan 0.000 0.229 92 P C 0.544 177.966 177.300 0.204 0.000 1.160 92 P CA 0.968 64.129 63.100 0.102 0.000 0.777 92 P CB 0.339 32.069 31.700 0.049 0.000 0.814 93 R N -1.391 119.359 120.500 0.416 0.000 2.552 93 R HA 0.131 4.432 4.340 -0.065 0.000 0.314 93 R C 0.160 176.514 176.300 0.091 0.000 1.041 93 R CA -0.769 55.448 56.100 0.196 0.000 1.076 93 R CB -0.407 29.976 30.300 0.138 0.000 1.290 93 R HN 0.091 nan 8.270 nan 0.000 0.563 94 Y N 2.153 122.476 120.300 0.038 0.000 2.881 94 Y HA -0.128 4.383 4.550 -0.064 0.000 0.335 94 Y C -0.106 175.786 175.900 -0.015 0.000 1.263 94 Y CA -0.213 57.879 58.100 -0.014 0.000 1.572 94 Y CB 0.083 38.600 38.460 0.096 0.000 1.237 94 Y HN -0.049 nan 8.280 nan 0.000 0.568 95 N N 8.526 127.043 118.700 -0.305 0.000 2.816 95 N HA 0.071 4.772 4.740 -0.065 0.000 0.236 95 N C -0.532 174.624 175.510 -0.590 0.000 1.076 95 N CA -0.723 52.030 53.050 -0.495 0.000 0.902 95 N CB -0.166 38.141 38.487 -0.301 0.000 1.149 95 N HN 0.766 nan 8.380 nan 0.000 0.506 96 W N 3.352 124.141 121.300 -0.852 0.000 2.564 96 W HA 0.241 4.862 4.660 -0.064 0.000 0.447 96 W C 0.695 177.021 176.519 -0.321 0.000 0.701 96 W CA -0.639 56.343 57.345 -0.605 0.000 2.223 96 W CB -0.800 28.318 29.460 -0.570 0.000 0.990 96 W HN 0.490 nan 8.180 nan 0.000 0.698 97 E N 2.739 122.740 120.200 -0.331 0.000 2.831 97 E HA -0.389 3.922 4.350 -0.065 0.000 0.227 97 E C 1.354 177.780 176.600 -0.291 0.000 0.895 97 E CA 3.362 59.600 56.400 -0.270 0.000 1.313 97 E CB -0.367 29.178 29.700 -0.258 0.000 1.338 97 E HN 0.457 nan 8.360 nan 0.000 0.485 98 N N -0.585 117.933 118.700 -0.305 0.000 2.194 98 N HA 0.095 4.796 4.740 -0.065 0.000 0.231 98 N C 0.165 175.455 175.510 -0.366 0.000 1.247 98 N CA 0.357 53.164 53.050 -0.405 0.000 0.884 98 N CB 0.245 38.530 38.487 -0.337 0.000 1.146 98 N HN 0.451 nan 8.380 nan 0.000 0.516 99 L N -0.849 120.247 121.223 -0.211 0.000 4.291 99 L HA -0.232 4.069 4.340 -0.065 0.000 0.413 99 L C -0.487 176.443 176.870 0.100 0.000 1.162 99 L CA 0.634 55.482 54.840 0.013 0.000 0.961 99 L CB -1.907 40.157 42.059 0.009 0.000 2.095 99 L HN 0.205 nan 8.230 nan 0.000 0.838 100 D N 1.459 121.856 120.400 -0.006 0.000 2.506 100 D HA 0.113 4.714 4.640 -0.065 0.000 0.234 100 D C 0.965 177.288 176.300 0.038 0.000 1.143 100 D CA 0.637 54.645 54.000 0.013 0.000 0.871 100 D CB 0.393 41.157 40.800 -0.060 0.000 1.190 100 D HN 0.197 nan 8.370 nan 0.000 0.459 101 R N 1.449 121.940 120.500 -0.014 0.000 3.336 101 R HA -0.212 4.089 4.340 -0.065 0.000 0.260 101 R C -0.710 175.590 176.300 -0.001 0.000 1.032 101 R CA 0.503 56.515 56.100 -0.146 0.000 0.693 101 R CB -1.529 28.460 30.300 -0.517 0.000 1.134 101 R HN 0.423 nan 8.270 nan 0.000 0.433 102 D N 1.344 121.813 120.400 0.115 0.000 2.545 102 D HA 0.292 4.893 4.640 -0.065 0.000 0.227 102 D C -0.193 176.109 176.300 0.002 0.000 1.150 102 D CA 0.246 54.307 54.000 0.102 0.000 1.046 102 D CB 0.081 41.034 40.800 0.254 0.000 1.098 102 D HN 0.382 nan 8.370 nan 0.000 0.502 103 I N 0.947 121.456 120.570 -0.102 0.000 2.827 103 I HA 0.679 4.810 4.170 -0.065 0.000 0.298 103 I C -1.807 174.314 176.117 0.006 0.000 1.235 103 I CA -0.549 60.753 61.300 0.003 0.000 1.021 103 I CB 1.796 39.839 38.000 0.071 0.000 1.259 103 I HN 0.246 nan 8.210 nan 0.000 0.427 104 A N 6.712 129.642 122.820 0.183 0.000 2.606 104 A HA 0.822 5.103 4.320 -0.065 0.000 0.293 104 A C -2.147 175.691 177.584 0.424 0.000 1.082 104 A CA -0.540 51.689 52.037 0.320 0.000 0.685 104 A CB 1.581 20.672 19.000 0.152 0.000 1.284 104 A HN 0.624 nan 8.150 nan 0.000 0.408 105 L N 0.850 122.388 121.223 0.525 0.000 2.342 105 L HA 0.760 5.061 4.340 -0.065 0.000 0.271 105 L C -0.490 176.683 176.870 0.504 0.000 1.008 105 L CA -0.419 54.708 54.840 0.479 0.000 0.818 105 L CB 2.084 44.377 42.059 0.389 0.000 1.296 105 L HN 0.777 nan 8.230 nan 0.000 0.427 106 M N 2.758 122.622 119.600 0.440 0.000 2.327 106 M HA 0.416 4.857 4.480 -0.065 0.000 0.298 106 M C -0.885 175.468 176.300 0.088 0.000 1.065 106 M CA -0.505 54.955 55.300 0.267 0.000 0.916 106 M CB 2.531 35.225 32.600 0.157 0.000 1.630 106 M HN 0.346 nan 8.290 nan 0.000 0.442 107 K N 3.722 124.027 120.400 -0.158 0.000 2.183 107 K HA 0.629 4.910 4.320 -0.065 0.000 0.274 107 K C -1.288 175.118 176.600 -0.323 0.000 1.009 107 K CA -0.457 55.437 56.287 -0.656 0.000 0.888 107 K CB 1.021 32.999 32.500 -0.870 0.000 1.078 107 K HN 0.733 nan 8.250 nan 0.000 0.459 108 L N 4.134 125.170 121.223 -0.311 0.000 2.399 108 L HA 0.208 4.509 4.340 -0.065 0.000 0.266 108 L C 1.522 178.306 176.870 -0.144 0.000 1.114 108 L CA -0.368 54.380 54.840 -0.152 0.000 0.804 108 L CB 0.904 42.911 42.059 -0.086 0.000 1.146 108 L HN 0.749 nan 8.230 nan 0.000 0.451 109 K N 0.836 121.185 120.400 -0.085 0.000 2.026 109 K HA -0.043 4.238 4.320 -0.065 0.000 0.208 109 K C 0.036 176.600 176.600 -0.059 0.000 1.048 109 K CA 1.489 57.736 56.287 -0.067 0.000 0.929 109 K CB 0.250 32.725 32.500 -0.042 0.000 0.713 109 K HN 0.459 nan 8.250 nan 0.000 0.439 110 K N 0.121 120.492 120.400 -0.049 0.000 2.395 110 K HA 0.328 4.609 4.320 -0.065 0.000 0.247 110 K C -2.719 173.857 176.600 -0.040 0.000 0.973 110 K CA -2.326 53.936 56.287 -0.040 0.000 0.828 110 K CB 1.857 34.342 32.500 -0.025 0.000 1.272 110 K HN -0.131 nan 8.250 nan 0.000 0.439 111 P HA 0.018 nan 4.420 nan 0.000 0.272 111 P C -0.646 176.636 177.300 -0.030 0.000 1.223 111 P CA -0.391 62.683 63.100 -0.044 0.000 0.784 111 P CB 0.830 32.488 31.700 -0.070 0.000 0.923 112 V N 1.887 121.803 119.914 0.003 0.000 2.617 112 V HA 0.546 4.627 4.120 -0.065 0.000 0.298 112 V C 0.022 176.102 176.094 -0.024 0.000 1.048 112 V CA -0.762 61.564 62.300 0.043 0.000 0.964 112 V CB 1.155 33.058 31.823 0.135 0.000 1.004 112 V HN 0.768 nan 8.190 nan 0.000 0.466 113 A N 6.140 128.963 122.820 0.005 0.000 2.366 113 A HA 0.625 4.906 4.320 -0.065 0.000 0.272 113 A C -0.422 177.256 177.584 0.156 0.000 1.135 113 A CA -0.298 51.718 52.037 -0.034 0.000 0.804 113 A CB -0.082 18.920 19.000 0.004 0.000 1.064 113 A HN 0.639 nan 8.150 nan 0.000 0.499 114 F N 1.580 121.563 119.950 0.056 0.000 2.406 114 F HA 0.527 5.013 4.527 -0.068 0.000 0.327 114 F C 1.296 177.144 175.800 0.081 0.000 1.153 114 F CA -0.050 57.998 58.000 0.080 0.000 1.218 114 F CB 0.953 40.007 39.000 0.090 0.000 1.215 114 F HN 0.777 nan 8.300 nan 0.000 0.570 115 S N -0.355 115.518 115.700 0.289 0.000 2.757 115 S HA 0.323 4.754 4.470 -0.065 0.000 0.285 115 S C 0.040 174.626 174.600 -0.023 0.000 1.196 115 S CA -0.714 57.562 58.200 0.127 0.000 0.856 115 S CB 1.134 64.428 63.200 0.156 0.000 1.212 115 S HN 0.328 nan 8.310 nan 0.000 0.516 116 D N -0.137 120.103 120.400 -0.267 0.000 2.263 116 D HA 0.080 4.681 4.640 -0.065 0.000 0.208 116 D C 0.654 176.566 176.300 -0.646 0.000 0.971 116 D CA 1.484 55.138 54.000 -0.576 0.000 0.867 116 D CB -0.239 39.988 40.800 -0.955 0.000 0.929 116 D HN 0.586 nan 8.370 nan 0.000 0.492 117 Y N -0.888 119.399 120.300 -0.022 0.000 2.445 117 Y HA 0.378 4.908 4.550 -0.033 0.000 0.247 117 Y C 0.569 176.452 175.900 -0.029 0.000 1.129 117 Y CA -0.250 57.821 58.100 -0.048 0.000 1.251 117 Y CB 0.897 39.339 38.460 -0.031 0.000 1.176 117 Y HN -0.200 nan 8.280 nan 0.000 0.522 118 I N 0.417 121.063 120.570 0.127 0.000 2.468 118 I HA 0.366 4.497 4.170 -0.065 0.000 0.284 118 I C -1.302 174.865 176.117 0.083 0.000 1.038 118 I CA -0.501 60.880 61.300 0.134 0.000 1.083 118 I CB 1.609 39.737 38.000 0.214 0.000 1.223 118 I HN 0.037 nan 8.210 nan 0.000 0.443 119 H N 6.967 125.943 119.070 -0.157 0.000 3.112 119 H HA 0.412 4.928 4.556 -0.067 0.000 0.347 119 H C -2.951 172.294 175.328 -0.139 0.000 1.188 119 H CA -0.955 54.873 56.048 -0.367 0.000 1.240 119 H CB 3.149 32.800 29.762 -0.185 0.000 1.920 119 H HN 0.209 nan 8.280 nan 0.000 0.535 120 P HA 0.142 nan 4.420 nan 0.000 0.281 120 P C -0.588 176.725 177.300 0.022 0.000 1.249 120 P CA -0.371 62.652 63.100 -0.129 0.000 0.810 120 P CB 1.828 33.381 31.700 -0.246 0.000 1.008 121 V N 2.646 122.493 119.914 -0.111 0.000 3.036 121 V HA 0.227 4.308 4.120 -0.065 0.000 0.308 121 V C -0.034 175.846 176.094 -0.356 0.000 1.070 121 V CA -0.321 61.618 62.300 -0.601 0.000 1.056 121 V CB 1.162 32.338 31.823 -1.079 0.000 1.084 121 V HN 0.689 nan 8.190 nan 0.000 0.471 122 C N 4.657 123.688 119.300 -0.448 0.000 2.398 122 C HA 0.526 4.947 4.460 -0.065 0.000 0.364 122 C C 0.102 175.025 174.990 -0.112 0.000 1.219 122 C CA -0.838 57.972 59.018 -0.347 0.000 2.312 122 C CB 0.238 27.495 27.740 -0.805 0.000 2.428 122 C HN 0.708 nan 8.230 nan 0.000 0.564 123 L N 4.251 125.511 121.223 0.063 0.000 2.322 123 L HA 0.438 4.739 4.340 -0.065 0.000 0.279 123 L C -1.941 175.145 176.870 0.361 0.000 1.036 123 L CA -1.419 53.540 54.840 0.199 0.000 0.807 123 L CB 1.232 43.378 42.059 0.146 0.000 1.226 123 L HN 0.447 nan 8.230 nan 0.000 0.433 124 P HA 0.111 nan 4.420 nan 0.000 0.275 124 P C -1.470 175.925 177.300 0.159 0.000 1.228 124 P CA -0.375 62.809 63.100 0.139 0.000 0.786 124 P CB 0.973 32.694 31.700 0.035 0.000 0.927 125 D N 0.887 121.262 120.400 -0.042 0.000 2.487 125 D HA 0.202 4.803 4.640 -0.065 0.000 0.262 125 D C 1.356 177.303 176.300 -0.587 0.000 1.130 125 D CA -0.870 53.102 54.000 -0.046 0.000 1.038 125 D CB 0.633 41.436 40.800 0.005 0.000 1.142 125 D HN 0.243 nan 8.370 nan 0.000 0.575 126 R N -0.400 119.744 120.500 -0.594 0.000 2.103 126 R HA -0.229 4.072 4.340 -0.065 0.000 0.242 126 R C 1.806 177.789 176.300 -0.528 0.000 1.142 126 R CA 1.902 57.503 56.100 -0.831 0.000 0.960 126 R CB -0.200 29.986 30.300 -0.190 0.000 0.858 126 R HN 0.692 nan 8.270 nan 0.000 0.439 127 E N 0.303 120.310 120.200 -0.322 0.000 2.107 127 E HA -0.082 4.229 4.350 -0.065 0.000 0.191 127 E C -0.353 176.070 176.600 -0.294 0.000 0.982 127 E CA 1.154 57.407 56.400 -0.245 0.000 0.809 127 E CB -0.046 29.556 29.700 -0.163 0.000 0.756 127 E HN 0.299 nan 8.360 nan 0.000 0.459 128 T N 2.320 116.648 114.554 -0.376 0.000 2.793 128 T HA 0.151 4.462 4.350 -0.065 0.000 0.289 128 T C 1.010 175.477 174.700 -0.389 0.000 0.956 128 T CA 0.498 62.332 62.100 -0.444 0.000 1.177 128 T CB 0.647 69.108 68.868 -0.678 0.000 0.897 128 T HN 0.340 nan 8.240 nan 0.000 0.533 129 L N 0.752 121.891 121.223 -0.140 0.000 2.462 129 L HA -0.151 4.149 4.340 -0.065 0.000 0.463 129 L C 0.707 177.469 176.870 -0.180 0.000 0.716 129 L CA 0.495 55.317 54.840 -0.029 0.000 2.997 129 L CB -0.981 41.055 42.059 -0.038 0.000 0.811 129 L HN 0.557 nan 8.230 nan 0.000 0.710 130 L N 2.787 123.841 121.223 -0.281 0.000 2.382 130 L HA 0.151 4.452 4.340 -0.065 0.000 0.259 130 L C 0.262 176.897 176.870 -0.392 0.000 1.291 130 L CA 0.731 55.353 54.840 -0.363 0.000 1.176 130 L CB 0.044 41.877 42.059 -0.377 0.000 1.373 130 L HN 0.231 nan 8.230 nan 0.000 0.426 131 Q N 1.659 121.161 119.800 -0.497 0.000 2.347 131 Q HA 0.503 4.804 4.340 -0.065 0.000 0.271 131 Q C -0.281 175.509 176.000 -0.350 0.000 1.064 131 Q CA -0.835 54.632 55.803 -0.559 0.000 0.800 131 Q CB 2.747 30.834 28.738 -1.086 0.000 1.304 131 Q HN 0.561 nan 8.270 nan 0.000 0.438 132 A N 0.938 123.624 122.820 -0.223 0.000 2.584 132 A HA 0.346 4.627 4.320 -0.065 0.000 0.239 132 A C 1.272 178.837 177.584 -0.033 0.000 1.043 132 A CA 1.403 53.368 52.037 -0.119 0.000 0.756 132 A CB -0.671 18.270 19.000 -0.098 0.000 0.963 132 A HN 1.107 nan 8.150 nan 0.000 0.511 133 G N 0.936 109.746 108.800 0.017 0.000 2.299 133 G HA2 -0.252 3.669 3.960 -0.065 0.000 0.237 133 G HA3 -0.252 3.669 3.960 -0.065 0.000 0.237 133 G C 0.165 175.177 174.900 0.186 0.000 1.027 133 G CA 0.436 45.590 45.100 0.090 0.000 0.619 133 G HN 0.846 nan 8.290 nan 0.000 0.513 134 Y N 2.207 122.469 120.300 -0.063 0.000 2.511 134 Y HA 0.485 4.996 4.550 -0.065 0.000 0.332 134 Y C 1.235 177.108 175.900 -0.045 0.000 1.177 134 Y CA -0.369 57.694 58.100 -0.062 0.000 1.422 134 Y CB 0.569 38.980 38.460 -0.083 0.000 1.271 134 Y HN 0.163 nan 8.280 nan 0.000 0.550 135 K N 2.056 122.483 120.400 0.045 0.000 2.130 135 K HA 0.606 4.887 4.320 -0.065 0.000 0.268 135 K C 0.416 176.980 176.600 -0.060 0.000 0.983 135 K CA -0.509 55.778 56.287 -0.000 0.000 0.893 135 K CB 1.314 33.796 32.500 -0.031 0.000 1.066 135 K HN 0.842 nan 8.250 nan 0.000 0.450 136 G N 1.214 109.884 108.800 -0.216 0.000 2.820 136 G HA2 0.518 4.439 3.960 -0.065 0.000 0.291 136 G HA3 0.518 4.439 3.960 -0.065 0.000 0.291 136 G C -1.239 173.287 174.900 -0.624 0.000 1.323 136 G CA -0.620 44.064 45.100 -0.693 0.000 1.055 136 G HN 0.514 nan 8.290 nan 0.000 0.520 137 R N -0.677 119.455 120.500 -0.615 0.000 2.532 137 R HA 0.586 4.887 4.340 -0.065 0.000 0.297 137 R C -1.636 174.526 176.300 -0.231 0.000 0.984 137 R CA -0.405 55.538 56.100 -0.263 0.000 0.884 137 R CB 2.065 32.340 30.300 -0.042 0.000 1.182 137 R HN 0.334 nan 8.270 nan 0.000 0.442 138 V N 2.967 122.835 119.914 -0.077 0.000 2.628 138 V HA 0.575 4.656 4.120 -0.065 0.000 0.306 138 V C -0.240 175.870 176.094 0.026 0.000 1.045 138 V CA -0.664 61.673 62.300 0.062 0.000 0.905 138 V CB 1.988 33.951 31.823 0.233 0.000 0.997 138 V HN 0.985 nan 8.190 nan 0.000 0.436 139 T N 0.269 114.831 114.554 0.014 0.000 2.909 139 T HA 0.947 5.258 4.350 -0.065 0.000 0.299 139 T C -0.238 174.378 174.700 -0.139 0.000 1.073 139 T CA -0.357 61.683 62.100 -0.101 0.000 0.999 139 T CB 2.108 70.876 68.868 -0.167 0.000 1.098 139 T HN 1.419 nan 8.240 nan 0.000 0.477 140 G N -0.127 108.512 108.800 -0.269 0.000 2.368 140 G HA2 0.427 4.348 3.960 -0.065 0.000 0.293 140 G HA3 0.427 4.348 3.960 -0.065 0.000 0.293 140 G C -1.141 173.566 174.900 -0.320 0.000 1.467 140 G CA -0.856 44.090 45.100 -0.258 0.000 0.804 140 G HN 0.668 nan 8.290 nan 0.000 0.535 141 W N 1.149 122.473 121.300 0.039 0.000 3.223 141 W HA 0.359 4.984 4.660 -0.058 0.000 0.389 141 W C 1.106 177.647 176.519 0.037 0.000 1.118 141 W CA -0.121 57.238 57.345 0.024 0.000 1.902 141 W CB 0.676 30.149 29.460 0.022 0.000 1.094 141 W HN 0.779 nan 8.180 nan 0.000 0.666 142 G N 1.389 110.306 108.800 0.195 0.000 2.653 142 G HA2 -0.002 3.919 3.960 -0.065 0.000 0.265 142 G HA3 -0.002 3.919 3.960 -0.065 0.000 0.265 142 G C 0.227 175.195 174.900 0.113 0.000 1.237 142 G CA -0.512 44.678 45.100 0.150 0.000 0.946 142 G HN -0.086 nan 8.290 nan 0.000 0.522 143 N N -0.775 117.982 118.700 0.094 0.000 2.232 143 N HA -0.048 4.653 4.740 -0.065 0.000 0.251 143 N C 1.324 176.872 175.510 0.064 0.000 1.242 143 N CA 0.066 53.160 53.050 0.074 0.000 0.837 143 N CB 0.789 39.315 38.487 0.065 0.000 1.079 143 N HN 0.353 nan 8.380 nan 0.000 0.461 144 L N 0.507 121.763 121.223 0.055 0.000 2.446 144 L HA 0.102 4.403 4.340 -0.065 0.000 0.219 144 L C 0.640 177.535 176.870 0.041 0.000 1.116 144 L CA 0.861 55.728 54.840 0.045 0.000 0.844 144 L CB -0.013 42.070 42.059 0.040 0.000 0.970 144 L HN 0.330 nan 8.230 nan 0.000 0.457 145 K N -0.590 119.834 120.400 0.041 0.000 2.482 145 K HA 0.159 4.440 4.320 -0.065 0.000 0.257 145 K C 0.211 176.834 176.600 0.038 0.000 0.969 145 K CA -0.448 55.860 56.287 0.036 0.000 0.842 145 K CB 2.608 35.126 32.500 0.030 0.000 1.359 145 K HN -0.220 nan 8.250 nan 0.000 0.441 146 E N 0.941 121.162 120.200 0.035 0.000 2.058 146 E HA -0.122 4.189 4.350 -0.065 0.000 0.194 146 E C 0.163 176.783 176.600 0.033 0.000 0.997 146 E CA 1.696 58.117 56.400 0.035 0.000 0.801 146 E CB 0.298 30.017 29.700 0.031 0.000 0.746 146 E HN 0.662 nan 8.360 nan 0.000 0.450 151 Q N 1.195 121.025 119.800 0.049 0.000 2.301 151 Q HA 0.578 4.879 4.340 -0.065 0.000 0.267 151 Q C -2.721 173.319 176.000 0.067 0.000 1.035 151 Q CA -1.836 54.007 55.803 0.067 0.000 0.856 151 Q CB 2.586 31.366 28.738 0.071 0.000 1.337 151 Q HN 0.406 nan 8.270 nan 0.000 0.450 152 P HA 0.060 nan 4.420 nan 0.000 0.281 152 P C 0.276 177.625 177.300 0.083 0.000 1.249 152 P CA -0.270 62.878 63.100 0.079 0.000 0.810 152 P CB 1.414 33.167 31.700 0.088 0.000 1.008 153 S N 1.097 116.826 115.700 0.049 0.000 2.414 153 S HA 0.048 4.479 4.470 -0.065 0.000 0.227 153 S C 0.834 175.447 174.600 0.023 0.000 1.022 153 S CA 0.849 59.068 58.200 0.032 0.000 0.958 153 S CB -0.503 62.707 63.200 0.018 0.000 0.797 153 S HN 0.459 nan 8.310 nan 0.000 0.493 154 V N -1.180 118.734 119.914 0.000 0.000 3.167 154 V HA 0.681 4.762 4.120 -0.065 0.000 0.310 154 V C -0.314 175.738 176.094 -0.071 0.000 1.207 154 V CA -1.506 60.721 62.300 -0.122 0.000 1.059 154 V CB 1.021 32.536 31.823 -0.515 0.000 1.079 154 V HN 0.219 nan 8.190 nan 0.000 0.446 155 L N 2.510 123.606 121.223 -0.211 0.000 2.615 155 L HA 0.234 4.535 4.340 -0.065 0.000 0.284 155 L C 0.212 176.884 176.870 -0.330 0.000 1.237 155 L CA 1.251 55.743 54.840 -0.581 0.000 0.905 155 L CB -0.145 41.561 42.059 -0.589 0.000 1.149 155 L HN 0.838 nan 8.230 nan 0.000 0.499 156 Q N 3.748 123.351 119.800 -0.329 0.000 2.257 156 Q HA 0.590 4.891 4.340 -0.065 0.000 0.262 156 Q C -1.058 174.852 176.000 -0.150 0.000 0.997 156 Q CA -0.536 55.170 55.803 -0.162 0.000 0.873 156 Q CB 2.312 30.996 28.738 -0.090 0.000 1.312 156 Q HN 0.565 nan 8.270 nan 0.000 0.450 157 V N 1.282 121.146 119.914 -0.083 0.000 2.876 157 V HA 0.742 4.823 4.120 -0.065 0.000 0.312 157 V C -1.505 174.581 176.094 -0.013 0.000 1.085 157 V CA -0.695 61.566 62.300 -0.064 0.000 0.945 157 V CB 2.338 34.117 31.823 -0.075 0.000 1.017 157 V HN 0.520 nan 8.190 nan 0.000 0.428 158 V N 5.981 125.898 119.914 0.006 0.000 2.777 158 V HA 0.626 4.707 4.120 -0.065 0.000 0.306 158 V C -1.038 175.079 176.094 0.039 0.000 1.112 158 V CA -0.702 61.626 62.300 0.046 0.000 0.917 158 V CB 2.502 34.374 31.823 0.082 0.000 1.018 158 V HN 0.993 nan 8.190 nan 0.000 0.426 159 N N 6.157 124.893 118.700 0.060 0.000 2.455 159 N HA 0.671 5.372 4.740 -0.065 0.000 0.280 159 N C -1.068 174.474 175.510 0.053 0.000 1.055 159 N CA -0.077 52.993 53.050 0.033 0.000 0.961 159 N CB 1.576 40.096 38.487 0.055 0.000 1.121 159 N HN 0.592 nan 8.380 nan 0.000 0.476 160 L N 3.090 124.296 121.223 -0.028 0.000 2.408 160 L HA 0.540 4.841 4.340 -0.065 0.000 0.268 160 L C -2.375 174.440 176.870 -0.092 0.000 0.986 160 L CA -1.893 52.888 54.840 -0.099 0.000 0.820 160 L CB 3.050 45.148 42.059 0.063 0.000 1.303 160 L HN 0.271 nan 8.230 nan 0.000 0.411 161 P HA 0.263 nan 4.420 nan 0.000 0.284 161 P C -0.421 176.864 177.300 -0.024 0.000 1.253 161 P CA -0.298 62.740 63.100 -0.104 0.000 0.800 161 P CB 1.344 32.934 31.700 -0.183 0.000 0.961 162 I N 1.934 122.519 120.570 0.025 0.000 2.692 162 I HA 0.067 4.198 4.170 -0.065 0.000 0.284 162 I C 0.645 176.702 176.117 -0.101 0.000 1.159 162 I CA -0.079 61.196 61.300 -0.042 0.000 1.423 162 I CB 0.603 38.529 38.000 -0.125 0.000 1.380 162 I HN 0.064 nan 8.210 nan 0.000 0.580 163 V N 5.265 125.082 119.914 -0.161 0.000 2.630 163 V HA 0.185 4.265 4.120 -0.065 0.000 0.305 163 V C -0.175 175.800 176.094 -0.198 0.000 1.046 163 V CA -0.869 61.285 62.300 -0.243 0.000 0.934 163 V CB 1.794 33.306 31.823 -0.519 0.000 1.003 163 V HN 0.663 nan 8.190 nan 0.000 0.451 164 E N 2.214 122.316 120.200 -0.163 0.000 2.502 164 E HA 0.011 4.322 4.350 -0.065 0.000 0.261 164 E C 1.040 177.577 176.600 -0.106 0.000 0.974 164 E CA 0.201 56.534 56.400 -0.112 0.000 0.936 164 E CB 0.343 29.995 29.700 -0.080 0.000 0.926 164 E HN 0.475 nan 8.360 nan 0.000 0.459 165 R N 4.044 124.512 120.500 -0.054 0.000 2.113 165 R HA -0.169 4.132 4.340 -0.065 0.000 0.244 165 R C -0.807 175.495 176.300 0.003 0.000 1.142 165 R CA 1.889 57.984 56.100 -0.008 0.000 0.953 165 R CB -0.889 29.423 30.300 0.020 0.000 0.860 165 R HN 0.499 nan 8.270 nan 0.000 0.438 166 P HA -0.119 nan 4.420 nan 0.000 0.216 166 P C 1.174 178.481 177.300 0.012 0.000 1.153 166 P CA 1.057 64.165 63.100 0.013 0.000 0.848 166 P CB 0.047 31.751 31.700 0.007 0.000 0.787 167 V N -0.457 119.438 119.914 -0.033 0.000 2.343 167 V HA -0.290 3.791 4.120 -0.065 0.000 0.247 167 V C 2.559 178.624 176.094 -0.049 0.000 1.051 167 V CA 1.991 64.264 62.300 -0.046 0.000 1.036 167 V CB -1.582 30.160 31.823 -0.133 0.000 0.654 167 V HN 0.204 nan 8.190 nan 0.000 0.451 168 c N -0.076 118.453 118.600 -0.120 0.000 2.393 168 c HA -0.209 4.322 4.570 -0.065 0.000 0.276 168 c C 2.771 177.007 174.090 0.243 0.000 1.215 168 c CA 1.236 57.562 56.329 -0.006 0.000 1.743 168 c CB -1.051 41.424 42.510 -0.058 0.000 2.044 168 c HN 0.536 nan 8.230 nan 0.000 0.464 169 K N 0.505 121.011 120.400 0.176 0.000 2.063 169 K HA -0.151 4.130 4.320 -0.065 0.000 0.208 169 K C 1.353 178.046 176.600 0.155 0.000 1.048 169 K CA 1.636 58.028 56.287 0.176 0.000 0.928 169 K CB -0.320 32.248 32.500 0.113 0.000 0.713 169 K HN 0.449 nan 8.250 nan 0.000 0.442 170 D N 0.015 120.491 120.400 0.127 0.000 2.378 170 D HA -0.068 4.533 4.640 -0.065 0.000 0.227 170 D C 1.539 177.931 176.300 0.153 0.000 1.012 170 D CA 0.763 54.833 54.000 0.116 0.000 0.905 170 D CB 0.094 40.949 40.800 0.091 0.000 0.895 170 D HN 0.192 nan 8.370 nan 0.000 0.532 171 S N -1.734 114.098 115.700 0.220 0.000 2.548 171 S HA 0.079 4.510 4.470 -0.065 0.000 0.215 171 S C 0.857 175.594 174.600 0.230 0.000 0.976 171 S CA -0.203 58.155 58.200 0.262 0.000 0.908 171 S CB 0.585 64.047 63.200 0.437 0.000 0.781 171 S HN 0.044 nan 8.310 nan 0.000 0.519 172 T N 0.179 114.857 114.554 0.207 0.000 2.894 172 T HA 0.468 4.779 4.350 -0.065 0.000 0.309 172 T C 0.062 174.825 174.700 0.105 0.000 1.208 172 T CA -0.804 61.401 62.100 0.174 0.000 1.016 172 T CB 1.590 70.597 68.868 0.231 0.000 1.192 172 T HN 0.147 nan 8.240 nan 0.000 0.491 173 R N 1.637 122.175 120.500 0.063 0.000 2.240 173 R HA 0.241 4.542 4.340 -0.065 0.000 0.203 173 R C 0.825 177.115 176.300 -0.017 0.000 1.011 173 R CA 0.123 56.235 56.100 0.020 0.000 1.007 173 R CB 0.068 30.370 30.300 0.004 0.000 0.911 173 R HN 0.470 nan 8.270 nan 0.000 0.468 174 I N 1.848 122.397 120.570 -0.035 0.000 2.754 174 I HA -0.011 4.120 4.170 -0.065 0.000 0.285 174 I C 0.878 176.951 176.117 -0.074 0.000 1.166 174 I CA -0.030 61.192 61.300 -0.130 0.000 1.417 174 I CB 0.370 38.181 38.000 -0.316 0.000 1.382 174 I HN 0.034 nan 8.210 nan 0.000 0.588 175 R N 5.606 126.043 120.500 -0.105 0.000 2.291 175 R HA 0.222 4.523 4.340 -0.065 0.000 0.333 175 R C -0.634 175.648 176.300 -0.030 0.000 1.082 175 R CA -0.654 55.413 56.100 -0.056 0.000 0.948 175 R CB 0.208 30.466 30.300 -0.071 0.000 1.009 175 R HN 0.329 nan 8.270 nan 0.000 0.460 176 I N 4.145 124.742 120.570 0.044 0.000 2.529 176 I HA 0.087 4.218 4.170 -0.065 0.000 0.284 176 I C 1.128 177.305 176.117 0.101 0.000 1.082 176 I CA 0.053 61.427 61.300 0.123 0.000 1.406 176 I CB 0.873 39.001 38.000 0.213 0.000 1.405 176 I HN 0.641 nan 8.210 nan 0.000 0.548 177 T N 0.276 114.901 114.554 0.119 0.000 2.940 177 T HA 0.359 4.670 4.350 -0.065 0.000 0.288 177 T C 0.628 175.391 174.700 0.105 0.000 1.045 177 T CA -0.663 61.484 62.100 0.078 0.000 1.018 177 T CB 1.672 70.563 68.868 0.038 0.000 1.151 177 T HN 0.427 nan 8.240 nan 0.000 0.529 178 D N 0.552 120.987 120.400 0.058 0.000 2.311 178 D HA -0.060 4.541 4.640 -0.065 0.000 0.212 178 D C 1.082 177.397 176.300 0.025 0.000 0.972 178 D CA 0.850 54.871 54.000 0.035 0.000 0.887 178 D CB -0.133 40.657 40.800 -0.016 0.000 0.915 178 D HN 0.482 nan 8.370 nan 0.000 0.497 179 N N -0.197 118.537 118.700 0.057 0.000 2.314 179 N HA 0.089 4.790 4.740 -0.065 0.000 0.200 179 N C 0.117 175.760 175.510 0.222 0.000 1.135 179 N CA 0.197 53.300 53.050 0.087 0.000 0.835 179 N CB 0.506 39.009 38.487 0.027 0.000 0.989 179 N HN 0.289 nan 8.380 nan 0.000 0.478 180 M N 0.109 119.868 119.600 0.264 0.000 2.572 180 M HA 0.493 4.934 4.480 -0.065 0.000 0.299 180 M C -1.078 175.424 176.300 0.336 0.000 1.205 180 M CA -1.070 54.395 55.300 0.274 0.000 0.876 180 M CB 2.464 35.263 32.600 0.331 0.000 1.728 180 M HN -0.071 nan 8.290 nan 0.000 0.458 181 F N -0.137 119.892 119.950 0.132 0.000 2.643 181 F HA 0.913 5.401 4.527 -0.066 0.000 0.314 181 F C -0.959 174.703 175.800 -0.231 0.000 1.096 181 F CA -1.460 56.517 58.000 -0.038 0.000 0.953 181 F CB 0.879 39.801 39.000 -0.131 0.000 1.345 181 F HN 0.851 nan 8.300 nan 0.000 0.468 182 c N 1.528 119.990 118.600 -0.231 0.000 2.667 182 c HA 1.024 5.555 4.570 -0.065 0.000 0.323 182 c C -0.558 173.410 174.090 -0.203 0.000 1.214 182 c CA -0.112 55.872 56.329 -0.576 0.000 1.721 182 c CB 0.775 42.520 42.510 -1.275 0.000 2.275 182 c HN 1.531 nan 8.230 nan 0.000 0.491 183 A N 1.415 124.179 122.820 -0.094 0.000 2.486 183 A HA 0.737 5.018 4.320 -0.065 0.000 0.300 183 A C -1.501 176.183 177.584 0.167 0.000 1.048 183 A CA -0.449 51.605 52.037 0.029 0.000 0.696 183 A CB 0.648 19.669 19.000 0.036 0.000 1.278 183 A HN 0.896 nan 8.150 nan 0.000 0.405 184 Y N 1.215 121.628 120.300 0.189 0.000 2.336 184 Y HA 0.239 4.749 4.550 -0.066 0.000 0.331 184 Y C 1.484 177.483 175.900 0.165 0.000 1.211 184 Y CA 0.287 58.483 58.100 0.160 0.000 1.346 184 Y CB 1.089 39.601 38.460 0.086 0.000 1.271 184 Y HN 0.730 nan 8.280 nan 0.000 0.538 185 K N 1.448 122.063 120.400 0.357 0.000 2.459 185 K HA 0.014 4.295 4.320 -0.065 0.000 0.193 185 K C 0.067 176.755 176.600 0.147 0.000 1.030 185 K CA 0.064 56.502 56.287 0.252 0.000 1.026 185 K CB -0.091 32.559 32.500 0.250 0.000 0.809 185 K HN 0.599 nan 8.250 nan 0.000 0.504 186 K N 1.134 121.324 120.400 -0.350 0.000 2.432 186 K HA -0.251 4.029 4.320 -0.065 0.000 0.280 186 K C -0.071 176.307 176.600 -0.369 0.000 1.323 186 K CA 1.152 57.127 56.287 -0.521 0.000 1.130 186 K CB -0.083 31.819 32.500 -0.997 0.000 0.830 186 K HN 0.158 nan 8.250 nan 0.000 0.684 187 R N -0.430 119.969 120.500 -0.169 0.000 2.905 187 R HA 0.762 5.063 4.340 -0.065 0.000 0.260 187 R C -0.509 175.895 176.300 0.173 0.000 1.086 187 R CA -0.614 55.517 56.100 0.052 0.000 0.978 187 R CB 2.376 32.684 30.300 0.014 0.000 1.215 187 R HN 0.881 nan 8.270 nan 0.000 0.480 188 G N 1.180 110.077 108.800 0.162 0.000 2.435 188 G HA2 0.194 4.115 3.960 -0.065 0.000 0.603 188 G HA3 0.194 4.115 3.960 -0.065 0.000 0.603 188 G C -2.007 172.986 174.900 0.156 0.000 1.496 188 G CA -0.710 44.484 45.100 0.158 0.000 0.896 188 G HN 0.563 nan 8.290 nan 0.000 0.657 189 D N -0.339 120.136 120.400 0.125 0.000 2.653 189 D HA 0.768 5.369 4.640 -0.065 0.000 0.258 189 D C 0.468 176.840 176.300 0.120 0.000 1.252 189 D CA 0.656 54.732 54.000 0.126 0.000 0.777 189 D CB 1.753 42.603 40.800 0.083 0.000 1.339 189 D HN 1.158 nan 8.370 nan 0.000 0.422 190 A N 0.206 123.106 122.820 0.133 0.000 2.292 190 A HA 0.687 4.968 4.320 -0.065 0.000 0.265 190 A C 0.141 177.767 177.584 0.069 0.000 1.133 190 A CA -0.019 52.081 52.037 0.105 0.000 0.807 190 A CB 0.426 19.492 19.000 0.110 0.000 1.102 190 A HN 0.725 nan 8.150 nan 0.000 0.502 191 c N -1.668 116.976 118.600 0.073 0.000 3.272 191 c HA 0.457 4.988 4.570 -0.065 0.000 0.363 191 c C -0.228 173.914 174.090 0.087 0.000 1.514 191 c CA -0.577 55.794 56.329 0.070 0.000 1.185 191 c CB 0.489 43.039 42.510 0.066 0.000 1.716 191 c HN 1.020 nan 8.230 nan 0.000 0.440 192 E N 0.260 120.511 120.200 0.085 0.000 2.900 192 E HA 0.265 4.576 4.350 -0.065 0.000 0.259 192 E C 1.164 177.829 176.600 0.109 0.000 0.918 192 E CA 1.840 58.298 56.400 0.097 0.000 0.960 192 E CB -0.013 29.733 29.700 0.078 0.000 0.908 192 E HN 1.466 nan 8.360 nan 0.000 0.511 193 G N 4.491 113.368 108.800 0.129 0.000 2.268 193 G HA2 -0.265 3.656 3.960 -0.065 0.000 0.240 193 G HA3 -0.265 3.656 3.960 -0.065 0.000 0.240 193 G C 0.659 175.656 174.900 0.162 0.000 1.010 193 G CA 0.294 45.480 45.100 0.143 0.000 0.618 193 G HN 0.660 nan 8.290 nan 0.000 0.516 194 D N 1.191 121.677 120.400 0.144 0.000 2.347 194 D HA 0.183 4.784 4.640 -0.065 0.000 0.213 194 D C 1.370 177.759 176.300 0.149 0.000 0.985 194 D CA 0.762 54.845 54.000 0.138 0.000 0.879 194 D CB 0.004 40.873 40.800 0.115 0.000 0.919 194 D HN 0.373 nan 8.370 nan 0.000 0.526 195 S N -0.300 115.499 115.700 0.165 0.000 2.642 195 S HA 0.204 4.635 4.470 -0.065 0.000 0.308 195 S C 1.596 176.255 174.600 0.099 0.000 1.255 195 S CA 0.949 59.257 58.200 0.181 0.000 1.057 195 S CB 0.591 63.947 63.200 0.259 0.000 0.785 195 S HN 0.513 nan 8.310 nan 0.000 0.500 196 G N 2.365 111.217 108.800 0.085 0.000 2.241 196 G HA2 -0.191 3.730 3.960 -0.065 0.000 0.244 196 G HA3 -0.191 3.730 3.960 -0.065 0.000 0.244 196 G C 0.425 175.411 174.900 0.145 0.000 0.998 196 G CA 0.031 45.173 45.100 0.071 0.000 0.621 196 G HN 1.138 nan 8.290 nan 0.000 0.519 197 G N 0.695 109.596 108.800 0.169 0.000 2.580 197 G HA2 0.652 4.573 3.960 -0.065 0.000 0.278 197 G HA3 0.652 4.573 3.960 -0.065 0.000 0.278 197 G C -2.286 172.754 174.900 0.233 0.000 1.212 197 G CA -0.393 44.820 45.100 0.187 0.000 0.939 197 G HN 0.353 nan 8.290 nan 0.000 0.513 198 P HA 0.309 nan 4.420 nan 0.000 0.292 198 P C -1.431 176.056 177.300 0.311 0.000 1.283 198 P CA -0.610 62.651 63.100 0.269 0.000 0.835 198 P CB 1.571 33.417 31.700 0.245 0.000 1.017 199 F N 4.859 124.912 119.950 0.171 0.000 2.361 199 F HA 0.402 4.890 4.527 -0.065 0.000 0.364 199 F C -0.553 175.318 175.800 0.119 0.000 1.120 199 F CA -0.686 57.370 58.000 0.092 0.000 1.102 199 F CB 0.604 39.552 39.000 -0.086 0.000 1.183 199 F HN 0.161 nan 8.300 nan 0.000 0.476 200 V N 4.690 124.576 119.914 -0.047 0.000 2.815 200 V HA 0.716 4.797 4.120 -0.065 0.000 0.314 200 V C -0.632 175.520 176.094 0.096 0.000 1.064 200 V CA -0.974 61.396 62.300 0.115 0.000 0.952 200 V CB 1.983 33.938 31.823 0.219 0.000 1.020 200 V HN 0.829 nan 8.190 nan 0.000 0.439 201 M N 2.676 122.393 119.600 0.195 0.000 2.518 201 M HA 0.554 4.995 4.480 -0.065 0.000 0.300 201 M C -0.811 175.441 176.300 -0.081 0.000 1.175 201 M CA -0.597 54.742 55.300 0.066 0.000 0.890 201 M CB 2.698 35.309 32.600 0.017 0.000 1.710 201 M HN 0.769 nan 8.290 nan 0.000 0.453 202 K N 1.208 121.306 120.400 -0.503 0.000 2.281 202 K HA 0.360 4.641 4.320 -0.065 0.000 0.272 202 K C 0.217 176.573 176.600 -0.407 0.000 1.048 202 K CA -0.176 55.588 56.287 -0.870 0.000 0.898 202 K CB 1.470 32.991 32.500 -1.631 0.000 1.128 202 K HN 0.757 nan 8.250 nan 0.000 0.460 203 S N 3.809 119.397 115.700 -0.188 0.000 2.159 203 S HA -0.169 4.262 4.470 -0.065 0.000 0.163 203 S C 0.933 175.443 174.600 -0.149 0.000 1.394 203 S CA 1.460 59.594 58.200 -0.111 0.000 2.434 203 S CB -0.256 62.950 63.200 0.010 0.000 0.341 203 S HN 1.039 nan 8.310 nan 0.000 0.348 204 N N 2.052 120.741 118.700 -0.017 0.000 2.231 204 N HA -0.333 4.368 4.740 -0.065 0.000 0.232 204 N C -0.117 175.385 175.510 -0.013 0.000 1.357 204 N CA 1.823 54.874 53.050 0.002 0.000 0.795 204 N CB -2.406 36.107 38.487 0.043 0.000 1.266 204 N HN 0.697 nan 8.380 nan 0.000 0.616 205 N N -2.045 116.621 118.700 -0.056 0.000 2.741 205 N HA -0.213 4.488 4.740 -0.065 0.000 0.250 205 N C -0.803 174.626 175.510 -0.135 0.000 1.115 205 N CA 1.167 54.147 53.050 -0.117 0.000 0.724 205 N CB -1.052 37.389 38.487 -0.076 0.000 1.090 205 N HN 0.672 nan 8.380 nan 0.000 0.558 206 R N -0.708 119.730 120.500 -0.104 0.000 2.540 206 R HA 0.335 4.636 4.340 -0.065 0.000 0.287 206 R C -0.268 175.871 176.300 -0.268 0.000 0.980 206 R CA -0.499 55.511 56.100 -0.151 0.000 0.966 206 R CB 0.719 30.893 30.300 -0.210 0.000 1.106 206 R HN 0.065 nan 8.270 nan 0.000 0.480 207 W N 2.303 123.458 121.300 -0.241 0.000 2.322 207 W HA 0.233 4.858 4.660 -0.059 0.000 0.307 207 W C -0.484 175.696 176.519 -0.567 0.000 1.220 207 W CA 0.057 57.231 57.345 -0.284 0.000 1.210 207 W CB 0.444 29.711 29.460 -0.322 0.000 1.223 207 W HN 0.412 nan 8.180 nan 0.000 0.511 208 Y N 1.484 121.771 120.300 -0.022 0.000 2.377 208 Y HA 0.212 4.724 4.550 -0.064 0.000 0.339 208 Y C 0.307 176.189 175.900 -0.029 0.000 1.011 208 Y CA -1.260 56.803 58.100 -0.060 0.000 1.093 208 Y CB 1.592 40.026 38.460 -0.044 0.000 1.201 208 Y HN 0.300 nan 8.280 nan 0.000 0.455 209 Q N 3.496 123.346 119.800 0.083 0.000 2.361 209 Q HA 0.181 4.482 4.340 -0.065 0.000 0.250 209 Q C 0.062 176.195 176.000 0.222 0.000 1.023 209 Q CA -0.334 55.543 55.803 0.124 0.000 0.915 209 Q CB 0.560 29.337 28.738 0.066 0.000 1.238 209 Q HN 0.767 nan 8.270 nan 0.000 0.451 210 M N 1.850 121.619 119.600 0.282 0.000 2.501 210 M HA 0.272 4.713 4.480 -0.065 0.000 0.261 210 M C 0.694 177.198 176.300 0.340 0.000 1.129 210 M CA 0.459 55.901 55.300 0.237 0.000 1.126 210 M CB 0.258 32.941 32.600 0.138 0.000 1.359 210 M HN 0.549 nan 8.290 nan 0.000 0.471 211 G N 0.368 109.436 108.800 0.447 0.000 2.672 211 G HA2 0.734 4.655 3.960 -0.065 0.000 0.292 211 G HA3 0.734 4.655 3.960 -0.065 0.000 0.292 211 G C -1.461 173.654 174.900 0.358 0.000 1.375 211 G CA -0.581 44.763 45.100 0.407 0.000 0.890 211 G HN 0.125 nan 8.290 nan 0.000 0.476 212 I N 0.520 121.270 120.570 0.301 0.000 2.465 212 I HA 0.280 4.411 4.170 -0.065 0.000 0.291 212 I C -0.014 176.266 176.117 0.273 0.000 1.014 212 I CA -1.129 60.342 61.300 0.285 0.000 1.093 212 I CB 2.401 40.528 38.000 0.211 0.000 1.267 212 I HN 0.124 nan 8.210 nan 0.000 0.431 213 V N 4.887 124.960 119.914 0.265 0.000 2.493 213 V HA -0.018 4.062 4.120 -0.065 0.000 0.292 213 V C 0.856 176.987 176.094 0.062 0.000 1.016 213 V CA 0.787 63.121 62.300 0.058 0.000 1.097 213 V CB 0.795 32.695 31.823 0.128 0.000 0.947 213 V HN 0.986 nan 8.190 nan 0.000 0.479 214 S N 5.249 120.907 115.700 -0.069 0.000 2.979 214 S HA 0.314 4.745 4.470 -0.065 0.000 0.243 214 S C -0.024 174.711 174.600 0.224 0.000 1.036 214 S CA -0.060 58.258 58.200 0.198 0.000 0.846 214 S CB 0.532 63.863 63.200 0.219 0.000 0.806 214 S HN 0.861 nan 8.310 nan 0.000 0.568 215 W N -0.016 121.230 121.300 -0.089 0.000 3.005 215 W HA 0.665 5.286 4.660 -0.066 0.000 0.343 215 W C -0.572 175.936 176.519 -0.018 0.000 1.243 215 W CA -0.623 56.669 57.345 -0.088 0.000 1.186 215 W CB 0.383 29.770 29.460 -0.122 0.000 1.453 215 W HN 0.463 nan 8.180 nan 0.000 0.575 216 G N 0.288 109.231 108.800 0.239 0.000 2.576 216 G HA2 0.498 4.419 3.960 -0.065 0.000 0.290 216 G HA3 0.498 4.419 3.960 -0.065 0.000 0.290 216 G C -1.913 173.149 174.900 0.269 0.000 1.442 216 G CA -0.856 44.321 45.100 0.129 0.000 0.792 216 G HN 0.488 nan 8.290 nan 0.000 0.491 220 c N 0.768 119.391 118.600 0.038 0.000 3.359 220 c HA 0.803 5.334 4.570 -0.065 0.000 0.194 220 c C 0.152 174.258 174.090 0.027 0.000 1.659 220 c CA -0.600 55.751 56.329 0.036 0.000 1.338 220 c CB -1.463 41.074 42.510 0.043 0.000 2.109 220 c HN 0.591 nan 8.230 nan 0.000 0.518 221 R N 0.388 120.877 120.500 -0.019 0.000 3.513 221 R HA 0.104 4.405 4.340 -0.065 0.000 0.243 221 R C -2.100 174.161 176.300 -0.066 0.000 1.033 221 R CA -0.653 55.431 56.100 -0.026 0.000 1.083 221 R CB 0.768 31.061 30.300 -0.013 0.000 1.246 221 R HN 0.221 nan 8.270 nan 0.000 0.526 222 D N 0.804 121.176 120.400 -0.047 0.000 2.533 222 D HA 0.161 4.762 4.640 -0.065 0.000 0.236 222 D C 1.420 177.667 176.300 -0.089 0.000 1.137 222 D CA 2.372 56.335 54.000 -0.062 0.000 0.867 222 D CB 0.662 41.447 40.800 -0.024 0.000 1.170 222 D HN 0.767 nan 8.370 nan 0.000 0.474 223 G N 1.702 110.406 108.800 -0.159 0.000 2.162 223 G HA2 -0.268 3.653 3.960 -0.065 0.000 0.260 223 G HA3 -0.268 3.653 3.960 -0.065 0.000 0.260 223 G C 0.322 175.066 174.900 -0.261 0.000 0.976 223 G CA 0.249 45.250 45.100 -0.164 0.000 0.655 223 G HN 0.410 nan 8.290 nan 0.000 0.533 224 K N -0.539 119.648 120.400 -0.354 0.000 2.156 224 K HA 0.759 5.040 4.320 -0.065 0.000 0.250 224 K C -0.567 175.701 176.600 -0.554 0.000 0.955 224 K CA -0.661 55.476 56.287 -0.250 0.000 0.855 224 K CB 1.398 33.862 32.500 -0.059 0.000 1.101 224 K HN 0.217 nan 8.250 nan 0.000 0.434 225 Y N -1.385 118.926 120.300 0.018 0.000 2.602 225 Y HA 0.478 4.988 4.550 -0.065 0.000 0.342 225 Y C 0.924 176.710 175.900 -0.190 0.000 1.029 225 Y CA -1.068 56.967 58.100 -0.108 0.000 1.080 225 Y CB 1.779 40.093 38.460 -0.242 0.000 1.284 225 Y HN 0.677 nan 8.280 nan 0.000 0.485 226 G N 0.665 109.437 108.800 -0.047 0.000 2.395 226 G HA2 0.477 4.398 3.960 -0.065 0.000 0.283 226 G HA3 0.477 4.398 3.960 -0.065 0.000 0.283 226 G C -1.579 172.958 174.900 -0.604 0.000 1.178 226 G CA -0.195 44.759 45.100 -0.243 0.000 0.837 226 G HN 0.325 nan 8.290 nan 0.000 0.518 227 F N 0.394 119.799 119.950 -0.908 0.000 2.443 227 F HA 0.544 5.032 4.527 -0.066 0.000 0.335 227 F C -0.470 174.697 175.800 -1.055 0.000 1.104 227 F CA -0.347 57.069 58.000 -0.973 0.000 1.013 227 F CB 2.059 40.083 39.000 -1.626 0.000 1.136 227 F HN 0.325 nan 8.300 nan 0.000 0.470 228 Y N 0.198 120.131 120.300 -0.611 0.000 2.462 228 Y HA 0.394 4.904 4.550 -0.066 0.000 0.346 228 Y C 0.185 175.818 175.900 -0.446 0.000 0.976 228 Y CA -1.364 56.359 58.100 -0.629 0.000 1.044 228 Y CB 1.711 39.425 38.460 -1.245 0.000 1.230 228 Y HN 0.416 nan 8.280 nan 0.000 0.455 229 T N 2.565 117.126 114.554 0.011 0.000 2.888 229 T HA -0.053 4.258 4.350 -0.065 0.000 0.301 229 T C -0.148 174.679 174.700 0.211 0.000 1.001 229 T CA -0.059 62.117 62.100 0.126 0.000 1.147 229 T CB -0.103 68.863 68.868 0.163 0.000 0.931 229 T HN 0.471 nan 8.240 nan 0.000 0.541 230 H N 4.287 123.482 119.070 0.208 0.000 3.109 230 H HA 0.172 4.689 4.556 -0.065 0.000 0.266 230 H C 1.006 176.487 175.328 0.256 0.000 1.334 230 H CA -0.585 55.666 56.048 0.339 0.000 1.456 230 H CB -0.184 29.764 29.762 0.309 0.000 1.587 230 H HN 0.399 nan 8.280 nan 0.000 0.500 231 V N 5.673 125.831 119.914 0.407 0.000 2.287 231 V HA -0.295 3.786 4.120 -0.065 0.000 0.248 231 V C 2.211 178.523 176.094 0.363 0.000 1.053 231 V CA 1.947 64.450 62.300 0.339 0.000 1.027 231 V CB -0.887 31.111 31.823 0.291 0.000 0.646 231 V HN 0.600 nan 8.190 nan 0.000 0.447 232 F N 0.876 121.027 119.950 0.335 0.000 2.216 232 F HA -0.096 4.391 4.527 -0.066 0.000 0.300 232 F C 2.476 178.405 175.800 0.216 0.000 1.085 232 F CA 1.427 59.581 58.000 0.256 0.000 1.326 232 F CB -0.267 38.868 39.000 0.226 0.000 1.027 232 F HN -0.074 nan 8.300 nan 0.000 0.497 233 R N 0.279 120.814 120.500 0.059 0.000 2.189 233 R HA 0.021 4.322 4.340 -0.065 0.000 0.223 233 R C 1.441 177.650 176.300 -0.152 0.000 1.092 233 R CA 0.826 56.780 56.100 -0.244 0.000 0.989 233 R CB -0.472 29.647 30.300 -0.301 0.000 0.876 233 R HN 0.369 nan 8.270 nan 0.000 0.457 234 L N 0.090 121.312 121.223 -0.002 0.000 2.818 234 L HA 0.137 4.438 4.340 -0.065 0.000 0.243 234 L C 1.725 178.690 176.870 0.158 0.000 1.185 234 L CA -0.113 54.796 54.840 0.114 0.000 0.988 234 L CB 0.320 42.487 42.059 0.180 0.000 1.292 234 L HN -0.151 nan 8.230 nan 0.000 0.519 235 K N 0.870 121.249 120.400 -0.036 0.000 2.097 235 K HA -0.114 4.167 4.320 -0.065 0.000 0.205 235 K C 1.933 178.530 176.600 -0.004 0.000 1.050 235 K CA 1.401 57.678 56.287 -0.017 0.000 0.938 235 K CB 0.153 32.581 32.500 -0.121 0.000 0.718 235 K HN 0.066 nan 8.250 nan 0.000 0.442 236 K N -0.816 119.567 120.400 -0.029 0.000 2.044 236 K HA -0.226 4.055 4.320 -0.065 0.000 0.210 236 K C 1.963 178.595 176.600 0.053 0.000 1.049 236 K CA 1.947 58.236 56.287 0.003 0.000 0.927 236 K CB -0.448 32.058 32.500 0.010 0.000 0.713 236 K HN 0.337 nan 8.250 nan 0.000 0.443 237 W N 1.701 122.986 121.300 -0.026 0.000 2.363 237 W HA -0.139 4.481 4.660 -0.066 0.000 0.296 237 W C 1.580 178.065 176.519 -0.056 0.000 1.212 237 W CA 1.245 58.574 57.345 -0.026 0.000 1.260 237 W CB -0.214 29.272 29.460 0.043 0.000 1.131 237 W HN -0.033 nan 8.180 nan 0.000 0.530 238 I N 0.420 120.941 120.570 -0.081 0.000 2.226 238 I HA -0.352 3.779 4.170 -0.065 0.000 0.245 238 I C 2.681 178.514 176.117 -0.473 0.000 1.100 238 I CA 1.272 62.337 61.300 -0.391 0.000 1.374 238 I CB -0.690 37.257 38.000 -0.088 0.000 1.057 238 I HN 0.035 nan 8.210 nan 0.000 0.413 239 Q N 0.831 120.462 119.800 -0.282 0.000 2.046 239 Q HA -0.240 4.061 4.340 -0.065 0.000 0.200 239 Q C 2.157 177.970 176.000 -0.313 0.000 0.975 239 Q CA 1.654 57.302 55.803 -0.258 0.000 0.836 239 Q CB -0.291 28.363 28.738 -0.140 0.000 0.896 239 Q HN 0.484 nan 8.270 nan 0.000 0.428 240 K N 0.002 120.222 120.400 -0.300 0.000 2.026 240 K HA -0.107 4.174 4.320 -0.065 0.000 0.208 240 K C 2.013 178.377 176.600 -0.394 0.000 1.048 240 K CA 1.393 57.508 56.287 -0.285 0.000 0.929 240 K CB -0.117 32.263 32.500 -0.200 0.000 0.713 240 K HN -0.028 nan 8.250 nan 0.000 0.439 241 V N 1.218 120.772 119.914 -0.600 0.000 2.343 241 V HA -0.230 3.851 4.120 -0.065 0.000 0.247 241 V C 2.269 178.029 176.094 -0.557 0.000 1.051 241 V CA 1.385 63.336 62.300 -0.581 0.000 1.036 241 V CB -0.377 30.872 31.823 -0.956 0.000 0.654 241 V HN 0.342 nan 8.190 nan 0.000 0.451 242 I N 0.015 120.149 120.570 -0.726 0.000 2.353 242 I HA -0.129 4.002 4.170 -0.065 0.000 0.248 242 I C 2.133 178.045 176.117 -0.341 0.000 1.119 242 I CA 1.127 61.966 61.300 -0.769 0.000 1.417 242 I CB -1.099 36.371 38.000 -0.884 0.000 1.078 242 I HN 0.311 nan 8.210 nan 0.000 0.421 243 D N -0.121 120.097 120.400 -0.304 0.000 2.144 243 D HA -0.199 4.402 4.640 -0.065 0.000 0.200 243 D C 2.115 178.286 176.300 -0.216 0.000 0.978 243 D CA 0.867 54.744 54.000 -0.204 0.000 0.833 243 D CB -0.038 40.651 40.800 -0.185 0.000 0.961 243 D HN 0.441 nan 8.370 nan 0.000 0.470 244 Q N -1.214 118.386 119.800 -0.334 0.000 2.020 244 Q HA -0.071 4.230 4.340 -0.065 0.000 0.198 244 Q C 0.131 175.796 176.000 -0.558 0.000 0.974 244 Q CA 0.893 56.358 55.803 -0.563 0.000 0.829 244 Q CB 0.228 28.433 28.738 -0.888 0.000 0.894 244 Q HN 0.071 nan 8.270 nan 0.000 0.433 245 F N 0.000 119.939 119.950 -0.018 0.000 2.286 245 F HA 0.000 4.488 4.527 -0.065 0.000 0.279 245 F CA 0.000 58.072 58.000 0.121 0.000 1.383 245 F CB 0.000 39.078 39.000 0.129 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574