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 2wub_1_C DATA FIRST_RESID 16 DATA SEQUENCE IIGGSSSLPG SHPWLAAIYI GXXDSFcAGS LVHTcWVVSA AHcFPRDSVS DATA SEQUENCE VVLGQHFFNR TTDVTQTFGI EKYIPYTLYS VFNSDHDLVL IRLKKcATRS DATA SEQUENCE QFVQPICLPE PGSTFPAGHK cQIAGWGHXX XXXXXXSSSL REALVPLVAD DATA SEQUENCE HKcSEVYGAD ISPNMLcAYF DCSDAcQGDS GGPLAcEKNG VAYLYGIISW DATA SEQUENCE GXXXcRLHKP GVYTRVANYV DWINDRIRP 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 0.000 176.139 176.117 0.037 0.000 1.063 16 I CA 0.000 61.314 61.300 0.024 0.000 1.566 16 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 17 I N 3.464 124.064 120.570 0.049 0.000 2.421 17 I HA 0.722 4.892 4.170 0.000 0.000 0.291 17 I C 0.991 177.135 176.117 0.044 0.000 1.089 17 I CA 0.512 61.841 61.300 0.048 0.000 1.354 17 I CB 0.291 38.322 38.000 0.052 0.000 1.413 17 I HN 0.804 nan 8.210 nan 0.000 0.513 18 G N 3.696 112.516 108.800 0.034 0.000 2.418 18 G HA2 0.326 4.286 3.960 0.000 0.000 0.206 18 G HA3 0.326 4.286 3.960 0.000 0.000 0.206 18 G C 0.140 175.058 174.900 0.031 0.000 1.202 18 G CA -0.095 45.022 45.100 0.028 0.000 1.061 18 G HN 1.945 nan 8.290 nan 0.000 0.563 19 G N -1.299 107.521 108.800 0.033 0.000 2.740 19 G HA2 0.332 4.292 3.960 0.000 0.000 0.250 19 G HA3 0.332 4.292 3.960 0.000 0.000 0.250 19 G C 0.811 175.731 174.900 0.032 0.000 1.358 19 G CA 1.547 46.670 45.100 0.040 0.000 0.897 19 G HN 2.593 nan 8.290 nan 0.000 0.567 20 S N -1.501 114.223 115.700 0.039 0.000 2.590 20 S HA 0.807 5.277 4.470 0.000 0.000 0.282 20 S C 0.720 175.346 174.600 0.044 0.000 1.136 20 S CA 0.628 58.852 58.200 0.040 0.000 1.030 20 S CB 1.466 64.693 63.200 0.045 0.000 1.195 20 S HN 1.999 nan 8.310 nan 0.000 0.506 21 S N -0.598 115.136 115.700 0.056 0.000 2.707 21 S HA 0.651 5.121 4.470 0.000 0.000 0.276 21 S C -0.270 174.384 174.600 0.091 0.000 1.179 21 S CA -0.526 57.715 58.200 0.069 0.000 0.992 21 S CB 1.030 64.283 63.200 0.088 0.000 1.030 21 S HN 0.853 nan 8.310 nan 0.000 0.554 22 S N 0.676 116.447 115.700 0.119 0.000 2.600 22 S HA 0.744 5.214 4.470 0.000 0.000 0.300 22 S C -1.239 173.536 174.600 0.292 0.000 1.087 22 S CA -0.828 57.478 58.200 0.176 0.000 0.965 22 S CB 0.489 63.786 63.200 0.162 0.000 1.089 22 S HN 0.637 nan 8.310 nan 0.000 0.496 23 L N 2.586 123.935 121.223 0.210 0.000 2.330 23 L HA 0.550 4.890 4.340 0.000 0.000 0.271 23 L C -2.432 174.493 176.870 0.091 0.000 1.013 23 L CA -2.725 52.192 54.840 0.128 0.000 0.816 23 L CB 1.767 43.842 42.059 0.027 0.000 1.287 23 L HN 0.463 nan 8.230 nan 0.000 0.435 24 P HA 0.089 nan 4.420 nan 0.000 0.263 24 P C 0.659 178.085 177.300 0.208 0.000 1.195 24 P CA 0.763 63.907 63.100 0.072 0.000 0.762 24 P CB 0.697 32.338 31.700 -0.098 0.000 0.799 25 G N 2.431 111.335 108.800 0.173 0.000 2.194 25 G HA2 -0.292 3.668 3.960 0.000 0.000 0.236 25 G HA3 -0.292 3.668 3.960 0.000 0.000 0.236 25 G C 1.477 176.187 174.900 -0.317 0.000 0.987 25 G CA 0.373 45.396 45.100 -0.129 0.000 0.635 25 G HN 0.440 nan 8.290 nan 0.000 0.520 26 S N 0.148 115.650 115.700 -0.330 0.000 2.423 26 S HA 0.048 4.518 4.470 0.000 0.000 0.231 26 S C 0.840 174.756 174.600 -1.140 0.000 1.014 26 S CA 1.202 59.003 58.200 -0.665 0.000 0.965 26 S CB -0.183 62.602 63.200 -0.693 0.000 0.785 26 S HN 0.734 nan 8.310 nan 0.000 0.495 27 H N -0.523 118.291 119.070 -0.427 0.000 2.514 27 H HA 0.206 4.762 4.556 0.000 0.000 0.226 27 H C -2.318 172.521 175.328 -0.816 0.000 1.421 27 H CA -1.409 54.151 56.048 -0.814 0.000 1.394 27 H CB 0.498 30.076 29.762 -0.308 0.000 1.701 27 H HN 0.239 nan 8.280 nan 0.000 0.515 28 P HA -0.136 nan 4.420 nan 0.000 0.225 28 P C 0.995 178.213 177.300 -0.136 0.000 1.148 28 P CA 0.963 63.852 63.100 -0.352 0.000 0.779 28 P CB -0.039 31.476 31.700 -0.307 0.000 0.780 29 W N -0.782 120.593 121.300 0.126 0.000 2.737 29 W HA 0.294 4.954 4.660 0.000 0.000 0.262 29 W C 0.619 177.218 176.519 0.133 0.000 1.282 29 W CA -0.643 56.767 57.345 0.109 0.000 1.386 29 W CB -1.712 27.796 29.460 0.081 0.000 1.099 29 W HN -0.246 nan 8.180 nan 0.000 0.621 30 L N 2.484 123.894 121.223 0.311 0.000 2.499 30 L HA 0.429 4.769 4.340 0.000 0.000 0.273 30 L C 0.074 177.130 176.870 0.309 0.000 1.195 30 L CA -0.684 54.352 54.840 0.327 0.000 0.882 30 L CB 0.172 42.360 42.059 0.215 0.000 1.133 30 L HN 0.154 nan 8.230 nan 0.000 0.483 31 A N 4.773 127.769 122.820 0.294 0.000 2.365 31 A HA 0.879 5.199 4.320 0.000 0.000 0.318 31 A C -0.692 177.033 177.584 0.235 0.000 1.091 31 A CA -0.211 51.974 52.037 0.247 0.000 0.763 31 A CB 1.259 20.356 19.000 0.162 0.000 1.248 31 A HN 1.098 nan 8.150 nan 0.000 0.442 32 A N 2.348 125.275 122.820 0.179 0.000 2.249 32 A HA 0.663 4.983 4.320 0.000 0.000 0.314 32 A C -0.495 176.975 177.584 -0.189 0.000 1.290 32 A CA -0.295 51.757 52.037 0.024 0.000 0.893 32 A CB -0.175 18.806 19.000 -0.031 0.000 1.165 32 A HN 0.703 nan 8.150 nan 0.000 0.530 33 I N 2.977 123.226 120.570 -0.535 0.000 2.328 33 I HA 0.202 4.372 4.170 0.000 0.000 0.287 33 I C -1.199 174.608 176.117 -0.518 0.000 1.012 33 I CA -0.376 60.687 61.300 -0.394 0.000 1.195 33 I CB 0.759 38.593 38.000 -0.277 0.000 1.350 33 I HN 0.582 nan 8.210 nan 0.000 0.464 34 Y N 6.889 127.227 120.300 0.063 0.000 2.594 34 Y HA 0.401 4.951 4.550 0.000 0.000 0.342 34 Y C 0.325 176.239 175.900 0.023 0.000 1.010 34 Y CA -0.528 57.646 58.100 0.124 0.000 1.270 34 Y CB 0.407 38.913 38.460 0.077 0.000 1.125 34 Y HN 0.442 nan 8.280 nan 0.000 0.513 35 I N 3.878 124.467 120.570 0.032 0.000 2.317 35 I HA 0.436 4.606 4.170 0.000 0.000 0.286 35 I C 0.877 176.994 176.117 0.001 0.000 1.119 35 I CA -0.162 61.101 61.300 -0.062 0.000 1.228 35 I CB -0.293 37.507 38.000 -0.332 0.000 1.476 35 I HN 0.793 nan 8.210 nan 0.000 0.514 40 S N -0.603 115.160 115.700 0.104 0.000 2.623 40 S HA 0.745 5.215 4.470 0.000 0.000 0.278 40 S C -1.022 173.709 174.600 0.220 0.000 1.148 40 S CA -0.228 58.040 58.200 0.114 0.000 1.028 40 S CB 1.078 64.287 63.200 0.014 0.000 1.145 40 S HN 0.105 nan 8.310 nan 0.000 0.523 41 F N -0.170 119.764 119.950 -0.026 0.000 2.672 41 F HA 0.571 5.098 4.527 -0.000 0.000 0.311 41 F C -1.021 174.725 175.800 -0.091 0.000 1.113 41 F CA -0.643 57.324 58.000 -0.055 0.000 0.996 41 F CB 0.701 39.752 39.000 0.085 0.000 1.286 41 F HN 0.650 nan 8.300 nan 0.000 0.441 42 c N 2.495 120.454 118.600 -1.069 0.000 3.323 42 c HA 0.993 5.563 4.570 0.000 0.000 0.324 42 c C -0.362 173.200 174.090 -0.880 0.000 1.428 42 c CA -0.266 55.625 56.329 -0.730 0.000 1.368 42 c CB 1.475 43.700 42.510 -0.475 0.000 1.731 42 c HN 1.110 nan 8.230 nan 0.000 0.455 43 A N 0.238 122.837 122.820 -0.368 0.000 2.346 43 A HA 1.022 5.342 4.320 0.000 0.000 0.313 43 A C -0.204 177.353 177.584 -0.045 0.000 1.140 43 A CA 0.176 52.127 52.037 -0.143 0.000 0.826 43 A CB 1.302 20.339 19.000 0.060 0.000 1.332 43 A HN 1.588 nan 8.150 nan 0.000 0.457 44 G N -1.081 107.749 108.800 0.050 0.000 2.687 44 G HA2 0.584 4.544 3.960 0.000 0.000 0.291 44 G HA3 0.584 4.544 3.960 0.000 0.000 0.291 44 G C -1.275 173.709 174.900 0.139 0.000 1.420 44 G CA -0.310 44.836 45.100 0.077 0.000 0.796 44 G HN 1.040 nan 8.290 nan 0.000 0.485 45 S N -0.447 115.334 115.700 0.134 0.000 2.647 45 S HA 0.439 4.909 4.470 0.000 0.000 0.300 45 S C -0.809 173.888 174.600 0.162 0.000 1.129 45 S CA -0.454 57.849 58.200 0.173 0.000 1.029 45 S CB 1.683 64.947 63.200 0.106 0.000 1.007 45 S HN 0.680 nan 8.310 nan 0.000 0.484 46 L N 4.808 126.154 121.223 0.206 0.000 2.418 46 L HA 0.302 4.642 4.340 0.000 0.000 0.274 46 L C 0.807 177.776 176.870 0.166 0.000 1.135 46 L CA 0.379 55.323 54.840 0.174 0.000 0.870 46 L CB 0.753 42.914 42.059 0.169 0.000 1.154 46 L HN 0.649 nan 8.230 nan 0.000 0.462 47 V N 1.752 121.767 119.914 0.169 0.000 3.528 47 V HA 0.401 4.521 4.120 0.000 0.000 0.294 47 V C 0.242 176.466 176.094 0.218 0.000 1.404 47 V CA 0.041 62.426 62.300 0.142 0.000 1.065 47 V CB -0.605 31.277 31.823 0.097 0.000 0.904 47 V HN 0.893 nan 8.190 nan 0.000 0.435 48 H N -0.874 118.272 119.070 0.125 0.000 3.003 48 H HA 0.220 4.776 4.556 0.000 0.000 0.327 48 H C 0.681 176.060 175.328 0.084 0.000 1.353 48 H CA 0.480 56.609 56.048 0.135 0.000 1.142 48 H CB 1.979 31.896 29.762 0.258 0.000 1.864 48 H HN -0.057 nan 8.280 nan 0.000 0.529 49 T N 0.451 114.869 114.554 -0.228 0.000 2.849 49 T HA -0.086 4.264 4.350 0.000 0.000 0.270 49 T C 1.140 175.832 174.700 -0.013 0.000 1.066 49 T CA 2.032 64.062 62.100 -0.117 0.000 1.130 49 T CB -0.431 68.315 68.868 -0.202 0.000 0.864 49 T HN 0.500 nan 8.240 nan 0.000 0.481 50 c N -0.030 118.739 118.600 0.282 0.000 3.255 50 c HA 0.498 5.068 4.570 0.000 0.000 0.282 50 c C -0.423 173.403 174.090 -0.441 0.000 1.441 50 c CA -1.471 54.782 56.329 -0.128 0.000 1.785 50 c CB -1.099 41.299 42.510 -0.187 0.000 2.583 50 c HN 0.600 nan 8.230 nan 0.000 0.615 51 W N 0.147 121.472 121.300 0.042 0.000 2.785 51 W HA 0.654 5.314 4.660 -0.000 0.000 0.333 51 W C -0.775 175.731 176.519 -0.021 0.000 1.062 51 W CA -0.569 56.750 57.345 -0.044 0.000 1.233 51 W CB 1.274 30.668 29.460 -0.110 0.000 1.413 51 W HN -0.298 nan 8.180 nan 0.000 0.489 52 V N 3.515 123.571 119.914 0.235 0.000 2.656 52 V HA 0.488 4.608 4.120 0.000 0.000 0.307 52 V C -0.628 175.555 176.094 0.149 0.000 1.051 52 V CA -1.142 61.248 62.300 0.150 0.000 0.893 52 V CB 1.733 33.600 31.823 0.074 0.000 0.999 52 V HN 0.260 nan 8.190 nan 0.000 0.426 53 V N 3.417 123.400 119.914 0.114 0.000 2.394 53 V HA 0.717 4.837 4.120 0.000 0.000 0.282 53 V C 0.231 176.360 176.094 0.058 0.000 1.031 53 V CA 0.261 62.609 62.300 0.081 0.000 0.881 53 V CB 1.492 33.355 31.823 0.066 0.000 0.982 53 V HN 0.994 nan 8.190 nan 0.000 0.451 54 S N 3.353 119.074 115.700 0.035 0.000 2.903 54 S HA 0.880 5.350 4.470 0.000 0.000 0.314 54 S C -0.471 174.108 174.600 -0.035 0.000 1.177 54 S CA 0.045 58.255 58.200 0.017 0.000 0.859 54 S CB 1.754 64.995 63.200 0.069 0.000 1.265 54 S HN 1.059 nan 8.310 nan 0.000 0.584 55 A N 0.572 123.331 122.820 -0.101 0.000 2.327 55 A HA 0.719 5.039 4.320 0.000 0.000 0.283 55 A C 1.089 178.525 177.584 -0.248 0.000 1.127 55 A CA 0.160 52.069 52.037 -0.213 0.000 0.810 55 A CB 0.351 19.128 19.000 -0.371 0.000 1.066 55 A HN 1.302 nan 8.150 nan 0.000 0.492 56 A N 1.082 123.701 122.820 -0.335 0.000 2.067 56 A HA -0.097 4.223 4.320 0.000 0.000 0.219 56 A C 1.665 179.042 177.584 -0.344 0.000 1.158 56 A CA 1.540 53.283 52.037 -0.489 0.000 0.661 56 A CB -0.887 17.373 19.000 -1.233 0.000 0.801 56 A HN 1.047 nan 8.150 nan 0.000 0.452 57 H N -2.576 116.394 119.070 -0.167 0.000 2.547 57 H HA 0.005 4.561 4.556 0.001 0.000 0.272 57 H C 1.382 176.696 175.328 -0.023 0.000 0.989 57 H CA 1.107 57.167 56.048 0.020 0.000 1.214 57 H CB -0.559 29.247 29.762 0.074 0.000 1.389 57 H HN 0.391 nan 8.280 nan 0.000 0.577 58 c N 0.816 119.203 118.600 -0.355 0.000 2.576 58 c HA 0.221 4.791 4.570 0.000 0.000 0.267 58 c C 0.233 173.880 174.090 -0.739 0.000 1.364 58 c CA -0.059 55.976 56.329 -0.490 0.000 1.723 58 c CB -1.651 40.470 42.510 -0.648 0.000 1.778 58 c HN 0.317 nan 8.230 nan 0.000 0.572 59 F N -0.116 119.731 119.950 -0.170 0.000 2.603 59 F HA 0.476 5.003 4.527 0.000 0.000 0.317 59 F C -2.228 173.578 175.800 0.010 0.000 1.066 59 F CA -2.309 55.578 58.000 -0.188 0.000 0.941 59 F CB -0.107 38.659 39.000 -0.389 0.000 1.291 59 F HN -0.257 nan 8.300 nan 0.000 0.472 60 P HA 0.271 nan 4.420 nan 0.000 0.267 60 P C 0.486 177.896 177.300 0.183 0.000 1.209 60 P CA -0.196 62.998 63.100 0.156 0.000 0.763 60 P CB 0.775 32.535 31.700 0.099 0.000 0.816 61 R N 1.638 122.276 120.500 0.230 0.000 2.154 61 R HA -0.199 4.141 4.340 0.000 0.000 0.248 61 R C 0.857 177.241 176.300 0.140 0.000 1.155 61 R CA 1.841 58.078 56.100 0.227 0.000 0.979 61 R CB -0.322 30.089 30.300 0.184 0.000 0.869 61 R HN 0.591 nan 8.270 nan 0.000 0.452 62 D N -0.700 119.763 120.400 0.104 0.000 2.265 62 D HA -0.121 4.519 4.640 0.000 0.000 0.208 62 D C 1.487 177.829 176.300 0.070 0.000 0.977 62 D CA 1.501 55.545 54.000 0.073 0.000 0.871 62 D CB 0.028 40.861 40.800 0.056 0.000 0.925 62 D HN 0.263 nan 8.370 nan 0.000 0.485 63 S N -0.655 115.094 115.700 0.081 0.000 2.556 63 S HA 0.159 4.629 4.470 0.000 0.000 0.216 63 S C 0.435 175.086 174.600 0.086 0.000 0.970 63 S CA -0.527 57.715 58.200 0.071 0.000 0.912 63 S CB 0.200 63.437 63.200 0.062 0.000 0.790 63 S HN -0.067 nan 8.310 nan 0.000 0.504 64 V N 2.012 121.990 119.914 0.106 0.000 2.370 64 V HA 0.654 4.774 4.120 0.000 0.000 0.279 64 V C -0.066 176.111 176.094 0.138 0.000 1.029 64 V CA -0.471 61.905 62.300 0.127 0.000 0.870 64 V CB 1.246 33.166 31.823 0.163 0.000 0.984 64 V HN 0.372 nan 8.190 nan 0.000 0.451 65 S N 4.097 119.902 115.700 0.174 0.000 2.561 65 S HA 0.726 5.196 4.470 0.000 0.000 0.303 65 S C -0.931 173.819 174.600 0.250 0.000 1.110 65 S CA -0.463 57.855 58.200 0.197 0.000 1.034 65 S CB 1.585 64.890 63.200 0.174 0.000 1.010 65 S HN 0.462 nan 8.310 nan 0.000 0.482 66 V N 5.580 125.633 119.914 0.233 0.000 2.384 66 V HA 0.529 4.649 4.120 0.000 0.000 0.287 66 V C -0.525 175.752 176.094 0.305 0.000 1.020 66 V CA -0.615 61.820 62.300 0.225 0.000 0.850 66 V CB 1.550 33.468 31.823 0.159 0.000 0.987 66 V HN 0.727 nan 8.190 nan 0.000 0.436 67 V N 6.705 126.787 119.914 0.280 0.000 2.384 67 V HA 0.507 4.627 4.120 0.000 0.000 0.287 67 V C -0.104 176.139 176.094 0.249 0.000 1.020 67 V CA -0.489 61.973 62.300 0.269 0.000 0.850 67 V CB 1.587 33.550 31.823 0.234 0.000 0.987 67 V HN 0.633 nan 8.190 nan 0.000 0.436 68 L N 3.262 124.654 121.223 0.281 0.000 2.344 68 L HA 0.733 5.073 4.340 0.000 0.000 0.272 68 L C 1.226 178.223 176.870 0.211 0.000 1.035 68 L CA -0.304 54.685 54.840 0.249 0.000 0.807 68 L CB 1.414 43.626 42.059 0.256 0.000 1.237 68 L HN 0.896 nan 8.230 nan 0.000 0.442 69 G N 1.349 110.274 108.800 0.210 0.000 2.295 69 G HA2 -0.284 3.676 3.960 0.000 0.000 0.287 69 G HA3 -0.284 3.676 3.960 0.000 0.000 0.287 69 G C -0.149 174.835 174.900 0.139 0.000 1.055 69 G CA 0.233 45.447 45.100 0.190 0.000 0.922 69 G HN 0.666 nan 8.290 nan 0.000 0.503 70 Q N -1.291 118.637 119.800 0.213 0.000 2.256 70 Q HA 0.640 4.980 4.340 0.000 0.000 0.257 70 Q C 0.793 176.994 176.000 0.335 0.000 0.936 70 Q CA -0.813 55.099 55.803 0.181 0.000 0.903 70 Q CB 1.006 29.819 28.738 0.124 0.000 1.263 70 Q HN 0.523 nan 8.270 nan 0.000 0.440 71 H N 2.527 121.593 119.070 -0.007 0.000 2.594 71 H HA 0.295 4.851 4.556 0.000 0.000 0.274 71 H C -0.779 174.664 175.328 0.192 0.000 0.982 71 H CA 0.336 56.372 56.048 -0.021 0.000 1.228 71 H CB 0.538 29.994 29.762 -0.511 0.000 1.447 71 H HN 0.455 nan 8.280 nan 0.000 0.485 72 F N 0.202 120.343 119.950 0.317 0.000 2.422 72 F HA 0.225 4.752 4.527 -0.000 0.000 0.333 72 F C -0.247 175.575 175.800 0.038 0.000 1.095 72 F CA -1.587 56.544 58.000 0.218 0.000 1.038 72 F CB 0.326 39.415 39.000 0.149 0.000 1.156 72 F HN -0.056 nan 8.300 nan 0.000 0.483 73 F N 3.750 123.694 119.950 -0.010 0.000 2.543 73 F HA 0.159 4.686 4.527 0.000 0.000 0.375 73 F C 1.170 176.871 175.800 -0.165 0.000 1.075 73 F CA 0.103 57.887 58.000 -0.359 0.000 1.225 73 F CB 0.029 38.826 39.000 -0.337 0.000 1.099 73 F HN 0.650 nan 8.300 nan 0.000 0.561 74 N N 2.922 121.133 118.700 -0.816 0.000 2.741 74 N HA -0.238 4.502 4.740 0.000 0.000 0.250 74 N C -1.192 174.151 175.510 -0.279 0.000 1.115 74 N CA 0.593 53.256 53.050 -0.644 0.000 0.724 74 N CB -0.646 37.455 38.487 -0.642 0.000 1.090 74 N HN 0.552 nan 8.380 nan 0.000 0.558 75 R N 0.182 120.602 120.500 -0.133 0.000 2.476 75 R HA 0.374 4.714 4.340 0.000 0.000 0.305 75 R C -0.201 176.109 176.300 0.017 0.000 0.965 75 R CA -0.449 55.659 56.100 0.013 0.000 0.867 75 R CB 1.489 31.930 30.300 0.235 0.000 1.176 75 R HN 0.270 nan 8.270 nan 0.000 0.447 76 T N 0.684 115.227 114.554 -0.017 0.000 2.837 76 T HA 0.484 4.834 4.350 0.000 0.000 0.285 76 T C 0.517 175.218 174.700 0.002 0.000 0.984 76 T CA -0.155 61.929 62.100 -0.026 0.000 1.049 76 T CB 1.085 69.914 68.868 -0.065 0.000 0.947 76 T HN 0.703 nan 8.240 nan 0.000 0.472 77 T N 0.913 115.456 114.554 -0.018 0.000 2.678 77 T HA 0.409 4.759 4.350 0.000 0.000 0.260 77 T C 0.680 175.351 174.700 -0.049 0.000 0.932 77 T CA -0.059 62.025 62.100 -0.027 0.000 1.043 77 T CB 0.962 69.790 68.868 -0.067 0.000 1.413 77 T HN 0.613 nan 8.240 nan 0.000 0.568 78 D N 0.269 120.632 120.400 -0.062 0.000 2.349 78 D HA -0.010 4.630 4.640 0.000 0.000 0.215 78 D C 1.695 177.961 176.300 -0.055 0.000 1.016 78 D CA 0.790 54.759 54.000 -0.052 0.000 0.870 78 D CB -0.115 40.661 40.800 -0.041 0.000 0.917 78 D HN 0.474 nan 8.370 nan 0.000 0.524 79 V N -2.022 117.834 119.914 -0.096 0.000 3.556 79 V HA 0.196 4.316 4.120 0.000 0.000 0.287 79 V C 0.889 176.968 176.094 -0.026 0.000 1.422 79 V CA 0.195 62.449 62.300 -0.076 0.000 1.038 79 V CB -0.397 31.282 31.823 -0.240 0.000 0.850 79 V HN 0.155 nan 8.190 nan 0.000 0.437 80 T N 0.242 114.774 114.554 -0.037 0.000 2.907 80 T HA 0.516 4.867 4.350 0.000 0.000 0.298 80 T C -0.266 174.447 174.700 0.021 0.000 1.017 80 T CA -0.174 61.933 62.100 0.012 0.000 1.118 80 T CB 1.177 70.043 68.868 -0.004 0.000 0.948 80 T HN 0.577 nan 8.240 nan 0.000 0.531 81 Q N 2.076 121.928 119.800 0.087 0.000 2.413 81 Q HA 0.321 4.661 4.340 0.000 0.000 0.258 81 Q C -0.654 175.351 176.000 0.008 0.000 1.037 81 Q CA -0.541 55.285 55.803 0.037 0.000 0.764 81 Q CB 1.654 30.563 28.738 0.285 0.000 1.217 81 Q HN 0.681 nan 8.270 nan 0.000 0.490 82 T N 3.070 117.497 114.554 -0.211 0.000 2.817 82 T HA 0.501 4.851 4.350 0.000 0.000 0.293 82 T C -0.673 173.786 174.700 -0.401 0.000 0.964 82 T CA 0.136 62.158 62.100 -0.130 0.000 1.085 82 T CB 0.207 69.012 68.868 -0.105 0.000 0.921 82 T HN 0.219 nan 8.240 nan 0.000 0.502 83 F N 0.488 120.459 119.950 0.034 0.000 2.620 83 F HA 0.678 5.205 4.527 0.000 0.000 0.320 83 F C 0.744 176.558 175.800 0.024 0.000 1.069 83 F CA -1.132 56.879 58.000 0.020 0.000 0.953 83 F CB 1.695 40.702 39.000 0.011 0.000 1.322 83 F HN 0.629 nan 8.300 nan 0.000 0.479 84 G N 0.706 109.633 108.800 0.211 0.000 2.417 84 G HA2 0.640 4.601 3.960 0.000 0.000 0.334 84 G HA3 0.640 4.601 3.960 0.000 0.000 0.334 84 G C -0.972 173.995 174.900 0.112 0.000 1.150 84 G CA -0.836 44.340 45.100 0.127 0.000 0.923 84 G HN 0.784 nan 8.290 nan 0.000 0.485 85 I N -1.358 119.263 120.570 0.085 0.000 2.577 85 I HA 0.529 4.699 4.170 0.000 0.000 0.300 85 I C 0.441 176.567 176.117 0.015 0.000 0.990 85 I CA -0.793 60.531 61.300 0.040 0.000 1.283 85 I CB 1.922 39.963 38.000 0.069 0.000 1.411 85 I HN 0.321 nan 8.210 nan 0.000 0.515 86 E N 3.134 123.304 120.200 -0.051 0.000 2.276 86 E HA 0.085 4.435 4.350 0.000 0.000 0.193 86 E C -0.428 176.141 176.600 -0.050 0.000 0.983 86 E CA 0.620 56.982 56.400 -0.062 0.000 0.861 86 E CB 0.278 29.901 29.700 -0.127 0.000 0.817 86 E HN 0.805 nan 8.360 nan 0.000 0.485 87 K N -0.907 119.466 120.400 -0.045 0.000 2.960 87 K HA 0.157 4.477 4.320 0.000 0.000 0.296 87 K C -1.571 175.030 176.600 0.002 0.000 1.092 87 K CA -0.911 55.352 56.287 -0.041 0.000 0.847 87 K CB 0.089 32.532 32.500 -0.096 0.000 1.458 87 K HN -0.080 nan 8.250 nan 0.000 0.359 88 Y N -0.235 119.981 120.300 -0.140 0.000 2.361 88 Y HA 0.703 5.253 4.550 -0.000 0.000 0.337 88 Y C -0.909 174.906 175.900 -0.141 0.000 0.965 88 Y CA -1.339 56.609 58.100 -0.254 0.000 1.091 88 Y CB 1.268 39.352 38.460 -0.626 0.000 1.182 88 Y HN 0.493 nan 8.280 nan 0.000 0.450 89 I N 6.152 126.732 120.570 0.018 0.000 2.371 89 I HA 0.396 4.566 4.170 0.000 0.000 0.282 89 I C -2.492 173.713 176.117 0.147 0.000 1.031 89 I CA -2.159 59.176 61.300 0.057 0.000 1.180 89 I CB 1.381 39.439 38.000 0.096 0.000 1.336 89 I HN 0.402 nan 8.210 nan 0.000 0.467 90 P HA -0.003 nan 4.420 nan 0.000 0.274 90 P C -0.831 176.542 177.300 0.122 0.000 1.256 90 P CA -0.281 62.865 63.100 0.077 0.000 0.795 90 P CB 0.410 32.154 31.700 0.073 0.000 1.038 91 Y N 0.539 120.725 120.300 -0.190 0.000 2.526 91 Y HA -0.036 4.514 4.550 -0.000 0.000 0.330 91 Y C 1.588 177.282 175.900 -0.343 0.000 1.156 91 Y CA 0.716 58.425 58.100 -0.653 0.000 1.419 91 Y CB -0.348 37.664 38.460 -0.747 0.000 1.250 91 Y HN 0.376 nan 8.280 nan 0.000 0.540 92 T N 5.420 119.294 114.554 -1.134 0.000 2.751 92 T HA -0.234 4.116 4.350 0.000 0.000 0.268 92 T C 1.417 175.816 174.700 -0.502 0.000 1.045 92 T CA 2.136 63.839 62.100 -0.662 0.000 1.142 92 T CB -0.212 68.281 68.868 -0.626 0.000 0.851 92 T HN 0.678 nan 8.240 nan 0.000 0.474 93 L N -0.864 119.963 121.223 -0.660 0.000 2.808 93 L HA 0.340 4.680 4.340 0.000 0.000 0.246 93 L C 0.323 177.246 176.870 0.088 0.000 1.153 93 L CA -0.587 54.124 54.840 -0.215 0.000 0.956 93 L CB -0.153 41.800 42.059 -0.177 0.000 1.270 93 L HN 0.203 nan 8.230 nan 0.000 0.528 94 Y N 1.978 122.291 120.300 0.022 0.000 2.717 94 Y HA 0.035 4.586 4.550 0.000 0.000 0.330 94 Y C 0.584 176.510 175.900 0.042 0.000 1.217 94 Y CA 0.017 58.199 58.100 0.137 0.000 1.506 94 Y CB 0.695 39.200 38.460 0.077 0.000 1.268 94 Y HN -0.029 nan 8.280 nan 0.000 0.561 95 S N 5.792 121.050 115.700 -0.737 0.000 2.449 95 S HA 0.288 4.758 4.470 0.000 0.000 0.310 95 S C 0.442 174.502 174.600 -0.899 0.000 1.096 95 S CA -0.485 57.340 58.200 -0.625 0.000 1.095 95 S CB 1.288 64.293 63.200 -0.326 0.000 1.007 95 S HN 0.869 nan 8.310 nan 0.000 0.474 96 V N 6.202 125.711 119.914 -0.675 0.000 2.515 96 V HA 0.076 4.196 4.120 0.000 0.000 0.250 96 V C 0.896 176.859 176.094 -0.218 0.000 1.058 96 V CA 1.595 63.639 62.300 -0.427 0.000 1.064 96 V CB -0.624 30.980 31.823 -0.366 0.000 0.675 96 V HN 0.917 nan 8.190 nan 0.000 0.461 97 F N 1.018 120.877 119.950 -0.151 0.000 2.696 97 F HA 0.363 4.891 4.527 0.001 0.000 0.296 97 F C 0.542 176.251 175.800 -0.151 0.000 1.181 97 F CA -0.275 57.654 58.000 -0.118 0.000 1.411 97 F CB -0.049 38.900 39.000 -0.085 0.000 1.014 97 F HN 0.313 nan 8.300 nan 0.000 0.512 98 N N -0.631 118.018 118.700 -0.085 0.000 2.635 98 N HA 0.050 4.790 4.740 0.000 0.000 0.260 98 N C 0.538 175.912 175.510 -0.227 0.000 1.078 98 N CA 0.413 53.373 53.050 -0.151 0.000 1.012 98 N CB 1.251 39.651 38.487 -0.144 0.000 1.677 98 N HN 0.028 nan 8.380 nan 0.000 0.514 99 S N 0.978 116.559 115.700 -0.198 0.000 2.474 99 S HA -0.345 4.125 4.470 0.000 0.000 0.267 99 S C 0.263 174.862 174.600 -0.003 0.000 1.360 99 S CA 1.970 60.015 58.200 -0.258 0.000 1.530 99 S CB -1.502 61.195 63.200 -0.839 0.000 2.034 99 S HN 0.777 nan 8.310 nan 0.000 0.755 100 D N 0.992 121.368 120.400 -0.040 0.000 2.177 100 D HA 0.498 5.138 4.640 0.000 0.000 0.247 100 D C 0.459 176.801 176.300 0.069 0.000 1.063 100 D CA -0.091 53.857 54.000 -0.086 0.000 0.867 100 D CB 0.287 40.920 40.800 -0.277 0.000 1.168 100 D HN 0.327 nan 8.370 nan 0.000 0.445 101 H N 1.274 120.432 119.070 0.148 0.000 2.899 101 H HA -0.190 4.366 4.556 0.001 0.000 0.282 101 H C -0.517 174.818 175.328 0.011 0.000 1.198 101 H CA 0.782 56.844 56.048 0.023 0.000 1.140 101 H CB -1.698 28.201 29.762 0.229 0.000 1.317 101 H HN 0.460 nan 8.280 nan 0.000 0.375 102 D N 0.895 121.377 120.400 0.137 0.000 2.541 102 D HA 0.328 4.968 4.640 0.000 0.000 0.231 102 D C 0.081 176.291 176.300 -0.150 0.000 1.163 102 D CA -0.066 53.951 54.000 0.029 0.000 1.077 102 D CB -0.469 40.442 40.800 0.185 0.000 1.110 102 D HN 0.332 nan 8.370 nan 0.000 0.499 103 L N 2.995 124.054 121.223 -0.273 0.000 2.505 103 L HA 0.582 4.922 4.340 0.000 0.000 0.266 103 L C -1.995 174.789 176.870 -0.143 0.000 0.954 103 L CA -0.756 53.942 54.840 -0.236 0.000 0.852 103 L CB 2.073 43.879 42.059 -0.422 0.000 1.282 103 L HN -0.070 nan 8.230 nan 0.000 0.403 104 V N 5.840 125.717 119.914 -0.062 0.000 2.876 104 V HA 0.628 4.748 4.120 0.000 0.000 0.312 104 V C -1.364 174.757 176.094 0.044 0.000 1.085 104 V CA -0.549 61.743 62.300 -0.014 0.000 0.945 104 V CB 2.282 34.025 31.823 -0.134 0.000 1.017 104 V HN 0.805 nan 8.190 nan 0.000 0.428 105 L N 6.726 128.011 121.223 0.103 0.000 2.294 105 L HA 0.584 4.924 4.340 0.000 0.000 0.283 105 L C -0.515 176.489 176.870 0.224 0.000 1.015 105 L CA -0.280 54.652 54.840 0.153 0.000 0.831 105 L CB 1.452 43.535 42.059 0.040 0.000 1.217 105 L HN 0.544 nan 8.230 nan 0.000 0.420 106 I N 4.176 124.852 120.570 0.176 0.000 2.353 106 I HA 0.388 4.558 4.170 0.000 0.000 0.293 106 I C 0.169 176.229 176.117 -0.096 0.000 0.992 106 I CA -0.485 60.835 61.300 0.033 0.000 1.268 106 I CB 1.364 39.335 38.000 -0.048 0.000 1.387 106 I HN 0.531 nan 8.210 nan 0.000 0.478 107 R N 7.156 127.419 120.500 -0.396 0.000 2.295 107 R HA 0.549 4.889 4.340 0.000 0.000 0.324 107 R C -0.952 175.050 176.300 -0.497 0.000 0.968 107 R CA -0.644 54.877 56.100 -0.965 0.000 0.837 107 R CB 0.942 30.527 30.300 -1.191 0.000 1.133 107 R HN 0.626 nan 8.270 nan 0.000 0.450 108 L N 3.238 124.178 121.223 -0.471 0.000 2.466 108 L HA 0.341 4.681 4.340 0.000 0.000 0.257 108 L C 0.536 177.299 176.870 -0.178 0.000 1.189 108 L CA -0.440 54.241 54.840 -0.265 0.000 0.813 108 L CB 0.469 42.295 42.059 -0.387 0.000 1.118 108 L HN 0.427 nan 8.230 nan 0.000 0.471 109 K N 1.273 121.672 120.400 -0.002 0.000 2.249 109 K HA 0.222 4.542 4.320 0.000 0.000 0.280 109 K C -0.484 176.178 176.600 0.102 0.000 1.033 109 K CA -0.508 55.802 56.287 0.039 0.000 0.946 109 K CB 0.906 33.453 32.500 0.078 0.000 1.005 109 K HN 0.379 nan 8.250 nan 0.000 0.469 110 K N 1.596 122.023 120.400 0.044 0.000 2.412 110 K HA 0.025 4.345 4.320 0.000 0.000 0.281 110 K C -0.206 176.454 176.600 0.100 0.000 1.027 110 K CA -0.263 56.065 56.287 0.069 0.000 0.989 110 K CB 0.530 33.047 32.500 0.028 0.000 0.935 110 K HN 0.695 nan 8.250 nan 0.000 0.475 111 c N 1.227 119.856 118.600 0.048 0.000 3.385 111 c HA 0.340 4.910 4.570 0.000 0.000 0.102 111 c C 0.238 174.420 174.090 0.153 0.000 2.646 111 c CA -0.513 55.873 56.329 0.096 0.000 0.920 111 c CB -0.305 42.092 42.510 -0.188 0.000 1.721 111 c HN 0.841 nan 8.230 nan 0.000 0.604 112 A N 1.972 124.702 122.820 -0.149 0.000 2.462 112 A HA 0.495 4.815 4.320 0.000 0.000 0.243 112 A C 0.252 177.887 177.584 0.086 0.000 1.076 112 A CA 0.875 52.914 52.037 0.004 0.000 0.773 112 A CB -0.298 18.615 19.000 -0.145 0.000 1.010 112 A HN 0.841 nan 8.150 nan 0.000 0.493 113 T N 0.874 115.516 114.554 0.147 0.000 2.855 113 T HA 0.585 4.935 4.350 0.000 0.000 0.281 113 T C -0.048 174.701 174.700 0.081 0.000 1.007 113 T CA -0.880 61.277 62.100 0.094 0.000 1.009 113 T CB 1.018 69.945 68.868 0.097 0.000 0.983 113 T HN 0.651 nan 8.240 nan 0.000 0.455 114 R N 1.642 122.173 120.500 0.051 0.000 2.537 114 R HA 0.494 4.834 4.340 0.000 0.000 0.280 114 R C 0.447 176.773 176.300 0.044 0.000 1.058 114 R CA -0.077 56.048 56.100 0.042 0.000 1.057 114 R CB 0.605 30.918 30.300 0.021 0.000 0.973 114 R HN 0.957 nan 8.270 nan 0.000 0.438 115 S N 0.114 115.837 115.700 0.037 0.000 2.727 115 S HA 0.012 4.482 4.470 0.000 0.000 0.278 115 S C 0.400 174.960 174.600 -0.065 0.000 1.186 115 S CA -0.919 57.299 58.200 0.030 0.000 0.836 115 S CB 1.612 64.882 63.200 0.118 0.000 1.186 115 S HN 0.718 nan 8.310 nan 0.000 0.499 116 Q N -0.752 118.944 119.800 -0.173 0.000 2.436 116 Q HA 0.120 4.460 4.340 0.000 0.000 0.209 116 Q C 0.000 175.531 176.000 -0.781 0.000 0.965 116 Q CA 1.337 56.838 55.803 -0.505 0.000 0.910 116 Q CB -0.221 28.099 28.738 -0.695 0.000 0.980 116 Q HN 0.742 nan 8.270 nan 0.000 0.491 117 F N -1.296 118.626 119.950 -0.046 0.000 2.746 117 F HA 0.269 4.796 4.527 -0.000 0.000 0.320 117 F C -0.336 175.445 175.800 -0.033 0.000 1.097 117 F CA -0.350 57.617 58.000 -0.055 0.000 1.195 117 F CB 1.549 40.529 39.000 -0.033 0.000 1.056 117 F HN -0.243 nan 8.300 nan 0.000 0.562 118 V N 2.113 122.088 119.914 0.102 0.000 2.439 118 V HA 0.438 4.558 4.120 0.000 0.000 0.277 118 V C -0.887 175.246 176.094 0.066 0.000 1.008 118 V CA -0.433 61.928 62.300 0.101 0.000 0.846 118 V CB 1.178 33.089 31.823 0.145 0.000 1.031 118 V HN -0.035 nan 8.190 nan 0.000 0.441 119 Q N 5.345 125.186 119.800 0.068 0.000 2.331 119 Q HA 0.497 4.837 4.340 0.000 0.000 0.272 119 Q C -2.873 173.274 176.000 0.245 0.000 1.062 119 Q CA -1.940 53.933 55.803 0.117 0.000 0.806 119 Q CB 3.676 32.469 28.738 0.091 0.000 1.312 119 Q HN 0.344 nan 8.270 nan 0.000 0.431 120 P HA 0.254 nan 4.420 nan 0.000 0.281 120 P C -0.198 177.221 177.300 0.199 0.000 1.252 120 P CA -0.331 62.889 63.100 0.201 0.000 0.778 120 P CB 1.143 32.907 31.700 0.107 0.000 0.895 121 I N 3.381 124.037 120.570 0.144 0.000 2.823 121 I HA 0.114 4.284 4.170 0.000 0.000 0.290 121 I C 0.121 176.115 176.117 -0.205 0.000 1.091 121 I CA -0.318 60.865 61.300 -0.195 0.000 1.365 121 I CB 0.736 38.373 38.000 -0.605 0.000 1.427 121 I HN 0.362 nan 8.210 nan 0.000 0.583 122 C N 6.423 125.502 119.300 -0.369 0.000 2.539 122 C HA 0.357 4.817 4.460 0.000 0.000 0.392 122 C C 0.234 175.100 174.990 -0.207 0.000 1.269 122 C CA -0.672 58.128 59.018 -0.363 0.000 2.250 122 C CB -0.001 27.261 27.740 -0.797 0.000 2.584 122 C HN 0.505 nan 8.230 nan 0.000 0.589 123 L N 5.718 126.914 121.223 -0.045 0.000 2.312 123 L HA 0.361 4.701 4.340 0.000 0.000 0.281 123 L C -1.542 175.479 176.870 0.251 0.000 1.070 123 L CA -1.147 53.741 54.840 0.080 0.000 0.805 123 L CB 1.004 43.096 42.059 0.055 0.000 1.174 123 L HN 0.515 nan 8.230 nan 0.000 0.434 124 P HA 0.074 nan 4.420 nan 0.000 0.273 124 P C -0.835 176.577 177.300 0.187 0.000 1.250 124 P CA -0.450 62.855 63.100 0.342 0.000 0.793 124 P CB 0.813 32.706 31.700 0.322 0.000 1.011 125 E N 0.544 120.810 120.200 0.110 0.000 2.313 125 E HA 0.301 4.652 4.350 0.000 0.000 0.272 125 E C -2.099 174.525 176.600 0.041 0.000 1.038 125 E CA -2.080 54.355 56.400 0.059 0.000 0.863 125 E CB -0.287 29.420 29.700 0.012 0.000 1.060 125 E HN 0.279 nan 8.360 nan 0.000 0.402 126 P HA -0.067 nan 4.420 nan 0.000 0.260 126 P C 0.771 178.070 177.300 -0.002 0.000 1.172 126 P CA 1.315 64.422 63.100 0.012 0.000 0.760 126 P CB 0.300 32.005 31.700 0.009 0.000 0.773 127 G N 2.529 111.322 108.800 -0.011 0.000 2.412 127 G HA2 -0.322 3.638 3.960 0.000 0.000 0.252 127 G HA3 -0.322 3.638 3.960 0.000 0.000 0.252 127 G C 0.562 175.465 174.900 0.005 0.000 1.038 127 G CA 0.577 45.669 45.100 -0.013 0.000 0.628 127 G HN 0.830 nan 8.290 nan 0.000 0.531 128 S N 0.481 116.184 115.700 0.004 0.000 2.566 128 S HA 0.522 4.992 4.470 0.000 0.000 0.280 128 S C 0.289 174.935 174.600 0.076 0.000 1.343 128 S CA 1.269 59.459 58.200 -0.017 0.000 1.036 128 S CB 1.342 64.496 63.200 -0.075 0.000 0.866 128 S HN 1.972 nan 8.310 nan 0.000 0.526 129 T N -0.822 113.742 114.554 0.016 0.000 2.816 129 T HA 0.685 5.035 4.350 0.000 0.000 0.299 129 T C -1.107 173.497 174.700 -0.160 0.000 1.230 129 T CA -0.847 61.349 62.100 0.161 0.000 1.007 129 T CB 0.600 69.581 68.868 0.189 0.000 1.289 129 T HN 0.480 nan 8.240 nan 0.000 0.508 130 F N 2.150 121.858 119.950 -0.404 0.000 2.450 130 F HA 0.591 5.118 4.527 -0.000 0.000 0.332 130 F C -1.736 173.902 175.800 -0.271 0.000 1.093 130 F CA -2.164 55.525 58.000 -0.519 0.000 1.003 130 F CB 1.173 39.597 39.000 -0.959 0.000 1.151 130 F HN 0.448 nan 8.300 nan 0.000 0.474 131 P HA 0.090 nan 4.420 nan 0.000 0.265 131 P C -0.806 176.537 177.300 0.072 0.000 1.187 131 P CA -0.239 62.883 63.100 0.036 0.000 0.766 131 P CB 0.545 32.276 31.700 0.053 0.000 0.820 132 A N 2.413 125.267 122.820 0.057 0.000 2.531 132 A HA 0.405 4.725 4.320 0.000 0.000 0.236 132 A C 1.548 179.167 177.584 0.058 0.000 1.062 132 A CA 0.746 52.813 52.037 0.051 0.000 0.760 132 A CB -1.122 17.902 19.000 0.041 0.000 0.995 132 A HN 0.966 nan 8.150 nan 0.000 0.501 133 G N 0.564 109.391 108.800 0.046 0.000 2.241 133 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 133 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 133 G C 0.323 175.245 174.900 0.035 0.000 0.998 133 G CA 0.708 45.828 45.100 0.033 0.000 0.621 133 G HN 1.564 nan 8.290 nan 0.000 0.519 134 H N 1.881 120.931 119.070 -0.034 0.000 3.064 134 H HA 0.409 4.965 4.556 -0.000 0.000 0.329 134 H C 0.714 175.992 175.328 -0.084 0.000 1.020 134 H CA 0.806 56.829 56.048 -0.042 0.000 1.402 134 H CB 0.422 30.164 29.762 -0.034 0.000 1.379 134 H HN 0.289 nan 8.280 nan 0.000 0.594 135 K N 5.646 125.893 120.400 -0.254 0.000 2.292 135 K HA 0.196 4.517 4.320 0.000 0.000 0.290 135 K C -0.681 175.894 176.600 -0.042 0.000 1.083 135 K CA -0.417 55.796 56.287 -0.124 0.000 0.918 135 K CB 0.340 32.766 32.500 -0.124 0.000 1.089 135 K HN 0.409 nan 8.250 nan 0.000 0.473 136 c N 1.941 120.518 118.600 -0.038 0.000 2.349 136 c HA 0.376 4.946 4.570 0.000 0.000 0.361 136 c C 0.216 174.279 174.090 -0.046 0.000 1.189 136 c CA -0.729 55.561 56.329 -0.064 0.000 2.155 136 c CB 1.156 43.564 42.510 -0.171 0.000 2.336 136 c HN 0.740 nan 8.230 nan 0.000 0.540 137 Q N 1.005 120.799 119.800 -0.010 0.000 2.387 137 Q HA 0.850 5.191 4.340 0.000 0.000 0.273 137 Q C -1.342 174.675 176.000 0.029 0.000 1.089 137 Q CA -0.497 55.331 55.803 0.042 0.000 0.824 137 Q CB 1.587 30.409 28.738 0.140 0.000 1.367 137 Q HN 0.799 nan 8.270 nan 0.000 0.443 138 I N -0.799 119.779 120.570 0.013 0.000 2.686 138 I HA 0.949 5.119 4.170 0.000 0.000 0.295 138 I C -1.422 174.625 176.117 -0.116 0.000 1.114 138 I CA -0.987 60.309 61.300 -0.008 0.000 1.038 138 I CB 2.194 40.232 38.000 0.063 0.000 1.238 138 I HN 0.616 nan 8.210 nan 0.000 0.420 139 A N 3.502 126.189 122.820 -0.221 0.000 2.469 139 A HA 1.070 5.390 4.320 0.000 0.000 0.299 139 A C -0.301 177.099 177.584 -0.307 0.000 1.098 139 A CA -0.310 51.490 52.037 -0.396 0.000 0.737 139 A CB 1.752 20.221 19.000 -0.886 0.000 1.312 139 A HN 1.575 nan 8.150 nan 0.000 0.414 140 G N -0.952 107.600 108.800 -0.413 0.000 2.340 140 G HA2 0.396 4.356 3.960 0.000 0.000 0.298 140 G HA3 0.396 4.356 3.960 0.000 0.000 0.298 140 G C -0.854 173.848 174.900 -0.330 0.000 1.498 140 G CA -0.667 44.233 45.100 -0.332 0.000 0.847 140 G HN 0.749 nan 8.290 nan 0.000 0.594 141 W N 1.607 122.979 121.300 0.119 0.000 3.213 141 W HA 0.380 5.040 4.660 -0.000 0.000 0.430 141 W C 1.129 177.632 176.519 -0.028 0.000 0.975 141 W CA -0.209 57.154 57.345 0.030 0.000 2.015 141 W CB 0.535 30.002 29.460 0.010 0.000 1.047 141 W HN 0.814 nan 8.180 nan 0.000 0.797 142 G N 0.123 109.017 108.800 0.157 0.000 2.631 142 G HA2 0.031 3.991 3.960 0.000 0.000 0.271 142 G HA3 0.031 3.991 3.960 0.000 0.000 0.271 142 G C -0.060 174.912 174.900 0.121 0.000 1.302 142 G CA -0.370 44.779 45.100 0.083 0.000 1.002 142 G HN 0.286 nan 8.290 nan 0.000 0.519 153 S N 1.752 117.543 115.700 0.152 0.000 2.431 153 S HA 0.349 4.820 4.470 0.000 0.000 0.210 153 S C 0.902 175.755 174.600 0.421 0.000 1.013 153 S CA 1.078 59.425 58.200 0.245 0.000 0.920 153 S CB -0.316 62.974 63.200 0.149 0.000 0.882 153 S HN 0.924 nan 8.310 nan 0.000 0.567 154 S N 1.386 117.282 115.700 0.326 0.000 2.592 154 S HA 0.371 4.841 4.470 0.000 0.000 0.271 154 S C -0.335 174.314 174.600 0.083 0.000 1.326 154 S CA -0.636 57.741 58.200 0.294 0.000 1.024 154 S CB 0.348 63.705 63.200 0.262 0.000 0.921 154 S HN 0.489 nan 8.310 nan 0.000 0.527 155 L N 6.086 127.143 121.223 -0.276 0.000 2.597 155 L HA 0.226 4.566 4.340 0.000 0.000 0.271 155 L C 0.615 177.266 176.870 -0.364 0.000 1.157 155 L CA 0.788 55.268 54.840 -0.600 0.000 0.928 155 L CB -0.242 41.442 42.059 -0.625 0.000 1.216 155 L HN 0.615 nan 8.230 nan 0.000 0.481 156 R N 4.107 124.386 120.500 -0.368 0.000 2.546 156 R HA 0.558 4.898 4.340 0.000 0.000 0.266 156 R C -0.347 175.842 176.300 -0.186 0.000 1.086 156 R CA -0.424 55.570 56.100 -0.176 0.000 1.160 156 R CB 1.168 31.401 30.300 -0.113 0.000 1.138 156 R HN 0.888 nan 8.270 nan 0.000 0.567 157 E N -1.086 119.067 120.200 -0.077 0.000 2.429 157 E HA 0.729 5.079 4.350 0.000 0.000 0.280 157 E C -1.870 174.734 176.600 0.007 0.000 1.068 157 E CA -1.183 55.184 56.400 -0.055 0.000 0.837 157 E CB 1.577 31.305 29.700 0.046 0.000 1.357 157 E HN 0.622 nan 8.360 nan 0.000 0.455 158 A N 0.491 123.327 122.820 0.027 0.000 2.522 158 A HA 0.572 4.892 4.320 0.000 0.000 0.291 158 A C -2.011 175.614 177.584 0.068 0.000 1.039 158 A CA -0.897 51.175 52.037 0.059 0.000 0.643 158 A CB 0.906 19.946 19.000 0.066 0.000 1.310 158 A HN 0.461 nan 8.150 nan 0.000 0.436 159 L N 0.831 122.107 121.223 0.089 0.000 2.329 159 L HA 0.763 5.103 4.340 0.000 0.000 0.279 159 L C -0.542 176.370 176.870 0.071 0.000 1.014 159 L CA -1.103 53.780 54.840 0.071 0.000 0.814 159 L CB 1.939 44.043 42.059 0.075 0.000 1.257 159 L HN 0.856 nan 8.230 nan 0.000 0.424 160 V N 1.167 121.056 119.914 -0.041 0.000 2.638 160 V HA 0.672 4.792 4.120 0.000 0.000 0.306 160 V C -2.700 173.255 176.094 -0.232 0.000 1.052 160 V CA -1.967 60.215 62.300 -0.196 0.000 0.885 160 V CB 1.699 33.410 31.823 -0.188 0.000 0.999 160 V HN 0.513 nan 8.190 nan 0.000 0.424 161 P HA 0.447 nan 4.420 nan 0.000 0.282 161 P C -0.477 176.719 177.300 -0.174 0.000 1.249 161 P CA -0.455 62.529 63.100 -0.192 0.000 0.806 161 P CB 1.710 33.314 31.700 -0.160 0.000 0.984 162 L N 1.906 123.077 121.223 -0.087 0.000 2.417 162 L HA 0.323 4.663 4.340 0.000 0.000 0.268 162 L C 0.483 177.344 176.870 -0.016 0.000 1.158 162 L CA -0.679 54.127 54.840 -0.056 0.000 0.819 162 L CB 0.589 42.641 42.059 -0.012 0.000 1.112 162 L HN 0.139 nan 8.230 nan 0.000 0.458 163 V N 1.257 121.172 119.914 0.002 0.000 2.667 163 V HA 0.519 4.639 4.120 0.000 0.000 0.308 163 V C 0.356 176.455 176.094 0.009 0.000 1.048 163 V CA -0.975 61.354 62.300 0.048 0.000 0.928 163 V CB 1.687 33.575 31.823 0.108 0.000 1.004 163 V HN 0.880 nan 8.190 nan 0.000 0.444 164 A N 2.016 124.831 122.820 -0.009 0.000 2.488 164 A HA 0.190 4.510 4.320 0.000 0.000 0.249 164 A C 1.136 178.572 177.584 -0.246 0.000 1.083 164 A CA -0.210 51.743 52.037 -0.141 0.000 0.768 164 A CB -0.142 18.819 19.000 -0.065 0.000 1.017 164 A HN 0.940 nan 8.150 nan 0.000 0.496 165 D N 1.607 121.750 120.400 -0.427 0.000 2.149 165 D HA -0.214 4.426 4.640 0.000 0.000 0.194 165 D C 1.115 177.288 176.300 -0.213 0.000 1.001 165 D CA 2.120 55.945 54.000 -0.291 0.000 0.849 165 D CB -0.348 40.294 40.800 -0.263 0.000 0.939 165 D HN 0.820 nan 8.370 nan 0.000 0.449 166 H N 0.694 119.802 119.070 0.062 0.000 2.543 166 H HA 0.018 4.574 4.556 -0.000 0.000 0.286 166 H C 1.217 176.582 175.328 0.063 0.000 1.037 166 H CA 0.721 56.802 56.048 0.055 0.000 1.250 166 H CB 0.070 29.855 29.762 0.038 0.000 1.373 166 H HN 0.189 nan 8.280 nan 0.000 0.580 167 K N -0.207 120.241 120.400 0.079 0.000 2.402 167 K HA 0.133 4.453 4.320 0.000 0.000 0.204 167 K C 1.639 178.330 176.600 0.151 0.000 1.056 167 K CA 0.013 56.361 56.287 0.101 0.000 1.069 167 K CB 0.010 32.552 32.500 0.070 0.000 0.888 167 K HN 0.208 nan 8.250 nan 0.000 0.546 168 c N 0.848 119.523 118.600 0.126 0.000 2.525 168 c HA 0.216 4.786 4.570 0.000 0.000 0.291 168 c C 1.000 175.211 174.090 0.201 0.000 1.351 168 c CA 0.091 56.525 56.329 0.174 0.000 1.771 168 c CB -0.139 42.436 42.510 0.109 0.000 2.177 168 c HN 0.227 nan 8.230 nan 0.000 0.510 169 S N 2.942 118.733 115.700 0.151 0.000 3.812 169 S HA 0.093 4.563 4.470 0.000 0.000 0.195 169 S C 0.985 175.669 174.600 0.141 0.000 1.460 169 S CA 0.188 58.482 58.200 0.156 0.000 1.052 169 S CB -0.501 62.775 63.200 0.126 0.000 1.385 169 S HN 0.781 nan 8.310 nan 0.000 0.490 170 E N -0.275 119.956 120.200 0.051 0.000 2.913 170 E HA -0.320 4.030 4.350 0.000 0.000 0.263 170 E C 0.318 176.958 176.600 0.066 0.000 1.216 170 E CA 1.748 58.175 56.400 0.045 0.000 0.691 170 E CB -1.678 28.060 29.700 0.064 0.000 1.336 170 E HN 0.531 nan 8.360 nan 0.000 0.444 171 V N -1.783 118.153 119.914 0.037 0.000 3.938 171 V HA 0.121 4.241 4.120 0.000 0.000 0.193 171 V C 0.883 176.789 176.094 -0.312 0.000 1.148 171 V CA 0.834 63.082 62.300 -0.086 0.000 1.354 171 V CB -0.220 31.640 31.823 0.062 0.000 1.627 171 V HN 0.177 nan 8.190 nan 0.000 0.512 172 Y N 0.808 121.177 120.300 0.114 0.000 2.779 172 Y HA 0.593 5.143 4.550 -0.000 0.000 0.251 172 Y C 1.386 177.375 175.900 0.149 0.000 1.145 172 Y CA -0.066 58.115 58.100 0.135 0.000 1.201 172 Y CB 0.515 39.035 38.460 0.101 0.000 1.281 172 Y HN 0.475 nan 8.280 nan 0.000 0.563 173 G N 1.954 110.885 108.800 0.219 0.000 2.698 173 G HA2 -0.381 3.579 3.960 0.000 0.000 0.337 173 G HA3 -0.381 3.579 3.960 0.000 0.000 0.337 173 G C 1.245 176.244 174.900 0.165 0.000 1.286 173 G CA 0.992 46.190 45.100 0.163 0.000 1.000 173 G HN 0.711 nan 8.290 nan 0.000 0.547 174 A N -0.548 122.355 122.820 0.137 0.000 2.423 174 A HA 0.455 4.775 4.320 0.000 0.000 0.246 174 A C 1.465 179.121 177.584 0.119 0.000 1.278 174 A CA 1.258 53.362 52.037 0.111 0.000 0.903 174 A CB 0.116 19.159 19.000 0.072 0.000 0.997 174 A HN 0.452 nan 8.150 nan 0.000 0.510 175 D N 0.172 120.682 120.400 0.184 0.000 2.363 175 D HA 0.031 4.671 4.640 0.000 0.000 0.226 175 D C 0.245 176.699 176.300 0.257 0.000 1.020 175 D CA 0.594 54.700 54.000 0.178 0.000 0.892 175 D CB 0.293 41.255 40.800 0.271 0.000 0.900 175 D HN 0.265 nan 8.370 nan 0.000 0.531 176 I N 1.857 122.571 120.570 0.239 0.000 2.307 176 I HA 0.079 4.249 4.170 0.000 0.000 0.289 176 I C 0.869 177.055 176.117 0.115 0.000 1.021 176 I CA -0.410 61.011 61.300 0.200 0.000 1.224 176 I CB 0.969 39.067 38.000 0.162 0.000 1.376 176 I HN -0.181 nan 8.210 nan 0.000 0.470 177 S N 8.563 124.316 115.700 0.088 0.000 2.730 177 S HA 0.532 5.003 4.470 0.000 0.000 0.284 177 S C -1.600 173.019 174.600 0.031 0.000 1.153 177 S CA -1.110 57.113 58.200 0.038 0.000 0.995 177 S CB 1.402 64.597 63.200 -0.008 0.000 1.058 177 S HN 0.506 nan 8.310 nan 0.000 0.552 178 P HA -0.020 nan 4.420 nan 0.000 0.231 178 P C -0.076 177.209 177.300 -0.026 0.000 1.158 178 P CA 0.709 63.805 63.100 -0.006 0.000 0.763 178 P CB -0.230 31.461 31.700 -0.016 0.000 0.805 179 N N -0.421 118.277 118.700 -0.003 0.000 2.295 179 N HA 0.210 4.950 4.740 0.000 0.000 0.221 179 N C 0.656 176.214 175.510 0.080 0.000 1.129 179 N CA 0.307 53.377 53.050 0.032 0.000 0.836 179 N CB 0.251 38.814 38.487 0.125 0.000 1.040 179 N HN 0.324 nan 8.380 nan 0.000 0.494 180 M N 0.291 119.918 119.600 0.045 0.000 2.744 180 M HA 0.579 5.059 4.480 0.000 0.000 0.283 180 M C -1.548 174.753 176.300 0.003 0.000 1.275 180 M CA -1.074 54.255 55.300 0.049 0.000 0.796 180 M CB 2.725 35.379 32.600 0.090 0.000 1.739 180 M HN -0.061 nan 8.290 nan 0.000 0.454 181 L N -1.652 119.567 121.223 -0.007 0.000 2.781 181 L HA 0.552 4.892 4.340 0.000 0.000 0.256 181 L C -1.594 175.283 176.870 0.011 0.000 0.930 181 L CA -0.845 53.989 54.840 -0.010 0.000 0.967 181 L CB 0.611 42.651 42.059 -0.032 0.000 1.551 181 L HN 0.721 nan 8.230 nan 0.000 0.445 182 c N 2.081 120.686 118.600 0.008 0.000 2.500 182 c HA 0.959 5.529 4.570 0.000 0.000 0.367 182 c C 0.889 174.974 174.090 -0.009 0.000 1.283 182 c CA 0.554 56.897 56.329 0.023 0.000 2.456 182 c CB 0.956 43.493 42.510 0.046 0.000 2.457 182 c HN 1.255 nan 8.230 nan 0.000 0.632 183 A N 1.478 124.285 122.820 -0.022 0.000 2.601 183 A HA 0.539 4.859 4.320 0.000 0.000 0.292 183 A C -1.046 176.439 177.584 -0.165 0.000 1.284 183 A CA -0.483 51.453 52.037 -0.167 0.000 0.893 183 A CB -0.463 18.265 19.000 -0.454 0.000 1.440 183 A HN 0.740 nan 8.150 nan 0.000 0.510 184 Y N -0.677 119.547 120.300 -0.125 0.000 2.518 184 Y HA 0.711 5.261 4.550 -0.000 0.000 0.332 184 Y C 0.478 176.210 175.900 -0.280 0.000 1.276 184 Y CA -1.026 57.050 58.100 -0.041 0.000 1.418 184 Y CB 0.631 39.110 38.460 0.033 0.000 1.527 184 Y HN 0.425 nan 8.280 nan 0.000 0.549 185 F N 0.802 120.803 119.950 0.085 0.000 2.879 185 F HA 0.277 4.803 4.527 -0.001 0.000 0.354 185 F C -1.127 174.618 175.800 -0.092 0.000 1.291 185 F CA -1.028 56.912 58.000 -0.100 0.000 1.238 185 F CB 0.188 39.004 39.000 -0.307 0.000 1.005 185 F HN 0.384 nan 8.300 nan 0.000 0.508 186 D N -1.359 119.110 120.400 0.115 0.000 2.484 186 D HA 0.126 4.766 4.640 0.000 0.000 0.223 186 D C -0.329 175.991 176.300 0.034 0.000 1.350 186 D CA -0.612 53.430 54.000 0.070 0.000 0.940 186 D CB -0.696 40.135 40.800 0.053 0.000 1.525 186 D HN 0.061 nan 8.370 nan 0.000 0.504 187 C N 1.089 120.412 119.300 0.039 0.000 0.169 187 C HA 0.013 4.473 4.460 0.000 0.000 0.021 187 C C 1.147 176.139 174.990 0.004 0.000 0.173 187 C CA 0.283 59.315 59.018 0.023 0.000 0.503 187 C CB -1.357 26.388 27.740 0.009 0.000 3.212 187 C HN 1.005 nan 8.230 nan 0.000 1.118 188 S N 0.973 116.683 115.700 0.017 0.000 2.701 188 S HA 0.426 4.896 4.470 0.000 0.000 0.317 188 S C -0.271 174.433 174.600 0.174 0.000 1.149 188 S CA 0.126 58.379 58.200 0.088 0.000 1.052 188 S CB 0.953 64.196 63.200 0.072 0.000 1.257 188 S HN 0.816 nan 8.310 nan 0.000 0.532 189 D N 3.066 123.538 120.400 0.122 0.000 2.350 189 D HA 0.746 5.386 4.640 0.000 0.000 0.272 189 D C -0.333 176.013 176.300 0.076 0.000 1.204 189 D CA -0.154 53.910 54.000 0.105 0.000 1.124 189 D CB 0.839 41.679 40.800 0.068 0.000 1.189 189 D HN 0.762 nan 8.370 nan 0.000 0.556 190 A N -0.326 122.523 122.820 0.048 0.000 2.579 190 A HA 0.440 4.760 4.320 0.000 0.000 0.288 190 A C -0.284 177.306 177.584 0.010 0.000 1.079 190 A CA -0.797 51.259 52.037 0.032 0.000 0.889 190 A CB -0.287 18.734 19.000 0.035 0.000 1.439 190 A HN 0.558 nan 8.150 nan 0.000 0.399 191 c N 1.423 120.039 118.600 0.027 0.000 2.876 191 c HA 0.380 4.950 4.570 0.000 0.000 0.276 191 c C 1.412 175.487 174.090 -0.025 0.000 1.582 191 c CA -0.140 56.201 56.329 0.019 0.000 2.061 191 c CB 0.083 42.636 42.510 0.071 0.000 2.044 191 c HN 0.884 nan 8.230 nan 0.000 0.647 192 Q N 0.421 120.178 119.800 -0.071 0.000 2.492 192 Q HA 0.405 4.745 4.340 0.000 0.000 0.238 192 Q C 0.743 176.644 176.000 -0.165 0.000 1.045 192 Q CA 0.508 56.242 55.803 -0.115 0.000 0.934 192 Q CB 0.097 28.746 28.738 -0.148 0.000 1.276 192 Q HN 1.256 nan 8.270 nan 0.000 0.521 193 G N 1.133 109.893 108.800 -0.066 0.000 2.259 193 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 193 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 193 G C 0.304 175.299 174.900 0.159 0.000 1.001 193 G CA 0.228 45.359 45.100 0.051 0.000 0.627 193 G HN 0.714 nan 8.290 nan 0.000 0.501 194 D N 0.818 121.261 120.400 0.072 0.000 2.389 194 D HA 0.200 4.840 4.640 0.000 0.000 0.206 194 D C 0.986 177.302 176.300 0.028 0.000 1.055 194 D CA 0.421 54.464 54.000 0.070 0.000 0.856 194 D CB 0.399 41.220 40.800 0.036 0.000 0.957 194 D HN 0.291 nan 8.370 nan 0.000 0.509 195 S N 0.075 115.787 115.700 0.020 0.000 2.642 195 S HA 0.209 4.679 4.470 0.000 0.000 0.308 195 S C 1.462 176.039 174.600 -0.039 0.000 1.255 195 S CA 1.028 59.253 58.200 0.041 0.000 1.057 195 S CB 0.517 63.821 63.200 0.173 0.000 0.785 195 S HN 0.527 nan 8.310 nan 0.000 0.500 196 G N 2.520 111.300 108.800 -0.034 0.000 2.143 196 G HA2 -0.163 3.797 3.960 0.000 0.000 0.249 196 G HA3 -0.163 3.797 3.960 0.000 0.000 0.249 196 G C 0.283 175.184 174.900 0.001 0.000 0.981 196 G CA -0.197 44.867 45.100 -0.061 0.000 0.665 196 G HN 1.116 nan 8.290 nan 0.000 0.528 197 G N 0.482 109.300 108.800 0.031 0.000 2.420 197 G HA2 0.693 4.653 3.960 0.000 0.000 0.284 197 G HA3 0.693 4.653 3.960 0.000 0.000 0.284 197 G C -1.592 173.371 174.900 0.106 0.000 1.177 197 G CA -0.678 44.465 45.100 0.071 0.000 0.841 197 G HN 0.247 nan 8.290 nan 0.000 0.527 198 P HA 0.117 nan 4.420 nan 0.000 0.272 198 P C -0.636 176.719 177.300 0.091 0.000 1.230 198 P CA -0.420 62.735 63.100 0.092 0.000 0.788 198 P CB 1.675 33.423 31.700 0.079 0.000 0.949 199 L N 1.712 122.958 121.223 0.039 0.000 2.502 199 L HA 0.505 4.845 4.340 0.000 0.000 0.247 199 L C -0.240 176.586 176.870 -0.073 0.000 1.180 199 L CA -0.780 54.030 54.840 -0.049 0.000 0.956 199 L CB -0.186 41.767 42.059 -0.176 0.000 1.282 199 L HN 0.350 nan 8.230 nan 0.000 0.470 200 A N 2.714 125.499 122.820 -0.058 0.000 2.451 200 A HA 0.488 4.808 4.320 0.000 0.000 0.266 200 A C -0.134 177.371 177.584 -0.132 0.000 1.119 200 A CA -0.130 51.840 52.037 -0.110 0.000 0.786 200 A CB -0.348 18.613 19.000 -0.066 0.000 1.061 200 A HN 0.695 nan 8.150 nan 0.000 0.503 201 c N 2.434 120.873 118.600 -0.269 0.000 2.379 201 c HA 0.606 5.176 4.570 0.000 0.000 0.323 201 c C 0.441 174.394 174.090 -0.229 0.000 1.262 201 c CA -0.651 55.412 56.329 -0.443 0.000 1.581 201 c CB 0.671 42.399 42.510 -1.304 0.000 2.221 201 c HN 0.961 nan 8.230 nan 0.000 0.497 202 E N 2.322 122.560 120.200 0.062 0.000 2.283 202 E HA 0.470 4.821 4.350 0.000 0.000 0.271 202 E C -0.635 176.195 176.600 0.383 0.000 1.031 202 E CA -0.389 56.151 56.400 0.232 0.000 0.868 202 E CB 0.790 30.606 29.700 0.194 0.000 1.094 202 E HN 0.596 nan 8.360 nan 0.000 0.401 203 K N 3.048 123.660 120.400 0.352 0.000 2.606 203 K HA 0.125 4.445 4.320 0.000 0.000 0.259 203 K C -1.340 175.379 176.600 0.198 0.000 1.001 203 K CA -0.411 56.033 56.287 0.261 0.000 0.881 203 K CB 0.513 33.090 32.500 0.129 0.000 1.288 203 K HN 0.731 nan 8.250 nan 0.000 0.452 204 N N 2.307 121.088 118.700 0.134 0.000 2.776 204 N HA -0.191 4.549 4.740 0.000 0.000 0.250 204 N C 0.582 176.159 175.510 0.111 0.000 1.112 204 N CA 1.886 54.997 53.050 0.101 0.000 0.733 204 N CB -1.395 37.145 38.487 0.089 0.000 1.097 204 N HN 1.073 nan 8.380 nan 0.000 0.558 205 G N -3.139 105.736 108.800 0.125 0.000 2.179 205 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 205 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 205 G C 0.065 175.043 174.900 0.130 0.000 0.977 205 G CA 0.437 45.604 45.100 0.111 0.000 0.641 205 G HN 0.641 nan 8.290 nan 0.000 0.533 206 V N 0.407 120.424 119.914 0.172 0.000 2.713 206 V HA 0.857 4.977 4.120 0.000 0.000 0.307 206 V C 0.633 176.829 176.094 0.169 0.000 1.052 206 V CA -0.358 62.028 62.300 0.143 0.000 0.967 206 V CB 1.763 33.680 31.823 0.157 0.000 1.019 206 V HN 1.218 nan 8.190 nan 0.000 0.459 207 A N 2.871 125.663 122.820 -0.047 0.000 2.304 207 A HA 0.845 5.165 4.320 0.000 0.000 0.323 207 A C -1.451 175.901 177.584 -0.387 0.000 1.195 207 A CA -0.375 51.573 52.037 -0.148 0.000 0.826 207 A CB 0.581 19.368 19.000 -0.356 0.000 1.184 207 A HN 0.694 nan 8.150 nan 0.000 0.496 208 Y N 1.004 121.172 120.300 -0.219 0.000 2.409 208 Y HA 0.444 4.995 4.550 0.000 0.000 0.343 208 Y C -0.020 175.768 175.900 -0.187 0.000 0.973 208 Y CA -1.002 57.007 58.100 -0.152 0.000 1.064 208 Y CB 2.010 40.497 38.460 0.045 0.000 1.207 208 Y HN 0.576 nan 8.280 nan 0.000 0.452 209 L N 3.869 125.075 121.223 -0.028 0.000 2.415 209 L HA 0.101 4.442 4.340 0.000 0.000 0.269 209 L C 0.227 177.151 176.870 0.090 0.000 1.244 209 L CA 0.418 55.239 54.840 -0.032 0.000 1.113 209 L CB -0.914 41.114 42.059 -0.050 0.000 1.352 209 L HN 0.759 nan 8.230 nan 0.000 0.433 210 Y N 3.380 123.632 120.300 -0.080 0.000 2.286 210 Y HA 0.340 4.890 4.550 0.000 0.000 0.293 210 Y C 1.239 177.117 175.900 -0.037 0.000 1.124 210 Y CA 0.547 58.602 58.100 -0.075 0.000 1.178 210 Y CB 0.279 38.594 38.460 -0.243 0.000 1.010 210 Y HN 0.502 nan 8.280 nan 0.000 0.536 211 G N -0.714 108.066 108.800 -0.035 0.000 2.694 211 G HA2 0.562 4.522 3.960 0.000 0.000 0.290 211 G HA3 0.562 4.522 3.960 0.000 0.000 0.290 211 G C -1.871 173.095 174.900 0.109 0.000 1.386 211 G CA -0.796 44.293 45.100 -0.017 0.000 0.872 211 G HN -0.022 nan 8.290 nan 0.000 0.475 212 I N 0.627 121.297 120.570 0.167 0.000 2.498 212 I HA 0.311 4.481 4.170 0.000 0.000 0.290 212 I C -0.203 175.996 176.117 0.137 0.000 1.032 212 I CA -0.750 60.638 61.300 0.145 0.000 1.073 212 I CB 2.367 40.402 38.000 0.059 0.000 1.251 212 I HN 0.268 nan 8.210 nan 0.000 0.426 213 I N 5.294 125.906 120.570 0.070 0.000 2.680 213 I HA -0.020 4.150 4.170 0.000 0.000 0.286 213 I C 0.906 176.974 176.117 -0.083 0.000 1.144 213 I CA 0.643 61.814 61.300 -0.215 0.000 1.370 213 I CB 0.202 38.123 38.000 -0.132 0.000 1.420 213 I HN 0.690 nan 8.210 nan 0.000 0.540 214 S N 6.692 122.317 115.700 -0.125 0.000 2.755 214 S HA 0.295 4.765 4.470 0.000 0.000 0.165 214 S C 0.238 174.896 174.600 0.097 0.000 0.723 214 S CA -0.134 58.152 58.200 0.143 0.000 0.867 214 S CB 0.286 63.662 63.200 0.294 0.000 0.740 214 S HN 0.770 nan 8.310 nan 0.000 0.568 215 W N 0.763 121.919 121.300 -0.241 0.000 3.583 215 W HA 0.686 5.346 4.660 -0.001 0.000 0.376 215 W C 0.344 176.721 176.519 -0.237 0.000 1.282 215 W CA -0.345 56.858 57.345 -0.237 0.000 0.959 215 W CB -0.545 28.781 29.460 -0.224 0.000 1.968 215 W HN 0.839 nan 8.180 nan 0.000 0.640 221 R N -0.094 120.431 120.500 0.041 0.000 3.467 221 R HA 0.712 5.052 4.340 0.000 0.000 0.202 221 R C -1.126 175.202 176.300 0.046 0.000 1.167 221 R CA -0.803 55.324 56.100 0.045 0.000 0.808 221 R CB 0.235 30.564 30.300 0.049 0.000 1.357 221 R HN 0.299 nan 8.270 nan 0.000 0.429 222 L N 1.552 122.812 121.223 0.062 0.000 2.399 222 L HA 0.233 4.573 4.340 0.000 0.000 0.266 222 L C 0.465 177.424 176.870 0.147 0.000 1.114 222 L CA 0.341 55.236 54.840 0.091 0.000 0.804 222 L CB 0.541 42.659 42.059 0.098 0.000 1.146 222 L HN 0.571 nan 8.230 nan 0.000 0.451 223 H N 1.975 121.078 119.070 0.055 0.000 2.921 223 H HA -0.143 4.415 4.556 0.002 0.000 0.281 223 H C -0.951 174.364 175.328 -0.022 0.000 1.165 223 H CA 1.052 57.160 56.048 0.099 0.000 1.151 223 H CB -0.358 29.456 29.762 0.086 0.000 1.311 223 H HN 0.410 nan 8.280 nan 0.000 0.361 224 K N 0.632 120.970 120.400 -0.104 0.000 2.615 224 K HA 0.317 4.637 4.320 0.000 0.000 0.249 224 K C -2.358 174.054 176.600 -0.314 0.000 0.977 224 K CA -1.302 54.816 56.287 -0.282 0.000 0.833 224 K CB 2.819 35.223 32.500 -0.160 0.000 1.208 224 K HN 0.059 nan 8.250 nan 0.000 0.443 225 P HA 0.205 nan 4.420 nan 0.000 0.297 225 P C 0.107 177.355 177.300 -0.088 0.000 1.303 225 P CA -0.326 62.575 63.100 -0.332 0.000 0.753 225 P CB 0.727 32.130 31.700 -0.495 0.000 1.281 226 G N -1.211 107.577 108.800 -0.021 0.000 2.412 226 G HA2 0.499 4.459 3.960 0.000 0.000 0.318 226 G HA3 0.499 4.459 3.960 0.000 0.000 0.318 226 G C -0.916 173.894 174.900 -0.149 0.000 1.146 226 G CA -0.538 44.519 45.100 -0.072 0.000 0.882 226 G HN 0.293 nan 8.290 nan 0.000 0.501 227 V N 1.568 121.117 119.914 -0.609 0.000 2.370 227 V HA 0.451 4.571 4.120 0.000 0.000 0.283 227 V C -1.030 174.743 176.094 -0.535 0.000 1.023 227 V CA -0.660 61.225 62.300 -0.691 0.000 0.857 227 V CB 0.429 31.251 31.823 -1.668 0.000 0.985 227 V HN 0.592 nan 8.190 nan 0.000 0.443 228 Y N 0.869 121.031 120.300 -0.230 0.000 2.536 228 Y HA 0.514 5.064 4.550 0.000 0.000 0.347 228 Y C 0.805 176.668 175.900 -0.062 0.000 1.000 228 Y CA -1.207 56.827 58.100 -0.109 0.000 1.051 228 Y CB 1.564 39.968 38.460 -0.092 0.000 1.259 228 Y HN 0.520 nan 8.280 nan 0.000 0.468 229 T N 2.370 117.002 114.554 0.129 0.000 2.853 229 T HA 0.090 4.440 4.350 0.000 0.000 0.298 229 T C 0.535 175.266 174.700 0.050 0.000 0.978 229 T CA -0.462 61.698 62.100 0.100 0.000 1.152 229 T CB 0.014 68.922 68.868 0.065 0.000 0.914 229 T HN 0.449 nan 8.240 nan 0.000 0.539 230 R N 3.998 124.523 120.500 0.041 0.000 3.641 230 R HA 0.111 4.452 4.340 0.000 0.000 0.189 230 R C 1.130 177.420 176.300 -0.017 0.000 1.706 230 R CA -0.251 55.793 56.100 -0.094 0.000 1.311 230 R CB -0.828 29.412 30.300 -0.101 0.000 1.330 230 R HN 0.568 nan 8.270 nan 0.000 0.727 231 V N 2.703 122.602 119.914 -0.024 0.000 2.428 231 V HA -0.393 3.727 4.120 0.000 0.000 0.255 231 V C 2.404 178.541 176.094 0.072 0.000 1.080 231 V CA 2.228 64.575 62.300 0.077 0.000 1.083 231 V CB -0.792 31.045 31.823 0.023 0.000 0.665 231 V HN 0.826 nan 8.190 nan 0.000 0.461 232 A N 0.424 123.213 122.820 -0.051 0.000 1.940 232 A HA -0.256 4.064 4.320 0.000 0.000 0.219 232 A C 1.956 179.502 177.584 -0.064 0.000 1.176 232 A CA 2.140 54.165 52.037 -0.021 0.000 0.631 232 A CB -0.743 18.241 19.000 -0.027 0.000 0.814 232 A HN 0.597 nan 8.150 nan 0.000 0.446 233 N N -1.471 117.115 118.700 -0.190 0.000 2.513 233 N HA -0.117 4.623 4.740 0.000 0.000 0.187 233 N C 0.399 175.569 175.510 -0.568 0.000 1.056 233 N CA 1.229 54.021 53.050 -0.431 0.000 0.907 233 N CB -0.359 37.712 38.487 -0.693 0.000 0.954 233 N HN 0.726 nan 8.380 nan 0.000 0.445 234 Y N -1.859 118.413 120.300 -0.047 0.000 2.527 234 Y HA 0.276 4.825 4.550 -0.000 0.000 0.247 234 Y C 1.797 177.770 175.900 0.123 0.000 1.138 234 Y CA -0.361 57.745 58.100 0.009 0.000 1.228 234 Y CB 0.054 38.472 38.460 -0.070 0.000 1.252 234 Y HN -0.231 nan 8.280 nan 0.000 0.531 235 V N 0.567 120.590 119.914 0.182 0.000 2.222 235 V HA -0.398 3.722 4.120 0.000 0.000 0.252 235 V C 1.984 178.149 176.094 0.119 0.000 1.060 235 V CA 2.438 64.816 62.300 0.129 0.000 1.027 235 V CB -0.431 31.441 31.823 0.082 0.000 0.644 235 V HN 0.370 nan 8.190 nan 0.000 0.448 236 D N -1.427 119.038 120.400 0.108 0.000 2.177 236 D HA -0.283 4.357 4.640 0.000 0.000 0.189 236 D C 1.686 178.059 176.300 0.122 0.000 1.002 236 D CA 2.187 56.243 54.000 0.092 0.000 0.845 236 D CB -0.433 40.423 40.800 0.093 0.000 0.960 236 D HN 0.673 nan 8.370 nan 0.000 0.447 237 W N 1.728 123.053 121.300 0.041 0.000 2.318 237 W HA -0.202 4.459 4.660 0.001 0.000 0.313 237 W C 2.338 178.843 176.519 -0.022 0.000 1.221 237 W CA 1.501 58.878 57.345 0.055 0.000 1.266 237 W CB -0.578 29.005 29.460 0.206 0.000 1.150 237 W HN -0.051 nan 8.180 nan 0.000 0.496 238 I N 0.761 121.375 120.570 0.073 0.000 2.163 238 I HA -0.409 3.761 4.170 0.000 0.000 0.243 238 I C 2.275 178.171 176.117 -0.370 0.000 1.085 238 I CA 1.756 62.921 61.300 -0.226 0.000 1.347 238 I CB -0.937 37.059 38.000 -0.007 0.000 1.044 238 I HN 0.084 nan 8.210 nan 0.000 0.408 239 N N 0.780 119.360 118.700 -0.199 0.000 2.120 239 N HA -0.238 4.502 4.740 0.000 0.000 0.188 239 N C 1.525 176.876 175.510 -0.264 0.000 1.024 239 N CA 1.806 54.735 53.050 -0.202 0.000 0.852 239 N CB -0.521 37.911 38.487 -0.090 0.000 1.003 239 N HN 0.427 nan 8.380 nan 0.000 0.424 240 D N 0.592 120.840 120.400 -0.253 0.000 2.149 240 D HA -0.111 4.529 4.640 0.000 0.000 0.198 240 D C 1.925 177.992 176.300 -0.387 0.000 0.990 240 D CA 0.867 54.711 54.000 -0.259 0.000 0.839 240 D CB 0.260 40.938 40.800 -0.203 0.000 0.948 240 D HN -0.022 nan 8.370 nan 0.000 0.460 241 R N -0.147 119.982 120.500 -0.617 0.000 2.092 241 R HA -0.015 4.325 4.340 0.000 0.000 0.231 241 R C 2.280 178.183 176.300 -0.661 0.000 1.119 241 R CA 0.845 56.509 56.100 -0.727 0.000 0.970 241 R CB -0.411 29.244 30.300 -1.075 0.000 0.864 241 R HN 0.445 nan 8.270 nan 0.000 0.440 242 I N 0.818 120.969 120.570 -0.698 0.000 2.731 242 I HA -0.049 4.121 4.170 0.000 0.000 0.260 242 I C 0.579 176.534 176.117 -0.269 0.000 1.138 242 I CA 0.005 60.952 61.300 -0.590 0.000 1.461 242 I CB -0.175 37.384 38.000 -0.734 0.000 1.128 242 I HN 0.073 nan 8.210 nan 0.000 0.438 243 R N 0.832 121.194 120.500 -0.230 0.000 2.727 243 R HA -0.191 4.149 4.340 0.000 0.000 0.224 243 R C -2.533 173.732 176.300 -0.059 0.000 0.789 243 R CA 0.465 56.491 56.100 -0.123 0.000 0.532 243 R CB -2.946 27.286 30.300 -0.113 0.000 1.130 243 R HN 0.369 nan 8.270 nan 0.000 0.511 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 nan 63.100 nan 0.000 0.800 244 P CB 0.000 nan 31.700 nan 0.000 0.726