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 1z71_1_A DATA FIRST_RESID 1 DATA SEQUENCE cGLRPLFEKK SLEIXIVEGS DAEIGMSPWQ VMLFRSPQEL LcGASLISDR DATA SEQUENCE WVLTAAHcLT ENDLLVRIGK HSRTRYRNIE KISMLEKIYI HPRYNWENLD DATA SEQUENCE RDIALMKLKK PVAFSDYIHP VcLPDRETLL QAGYKGRVTG WGNLKEXXXG DATA SEQUENCE QPSVLQVVNL PIVERPVcKD STRIRITDNM FcAYKKRGDA cEGDSGGPFV DATA SEQUENCE MKSNNRWYQM GIVSWGEXGc RDGKYGFYTH VFRLKKWIQK VIDQFG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.104 174.090 0.024 0.000 1.270 1 c CA 0.000 56.329 56.329 -0.001 0.000 1.963 1 c CB 0.000 42.455 42.510 -0.092 0.000 2.134 2 G N 0.947 109.778 108.800 0.051 0.000 2.166 2 G HA2 -0.207 3.708 3.960 -0.075 0.000 0.260 2 G HA3 -0.207 3.708 3.960 -0.075 0.000 0.260 2 G C -0.317 174.778 174.900 0.326 0.000 0.986 2 G CA 0.805 45.933 45.100 0.046 0.000 0.683 2 G HN 1.364 nan 8.290 nan 0.000 0.527 3 L N 0.625 122.023 121.223 0.292 0.000 2.294 3 L HA 0.482 4.777 4.340 -0.075 0.000 0.283 3 L C 0.781 177.637 176.870 -0.024 0.000 1.015 3 L CA -0.915 54.029 54.840 0.173 0.000 0.831 3 L CB 1.276 43.384 42.059 0.081 0.000 1.217 3 L HN 0.077 nan 8.230 nan 0.000 0.420 4 R N 3.824 124.386 120.500 0.103 0.000 2.298 4 R HA 0.171 4.466 4.340 -0.075 0.000 0.310 4 R C -1.624 174.593 176.300 -0.138 0.000 1.068 4 R CA -1.576 54.482 56.100 -0.070 0.000 0.957 4 R CB 0.738 31.066 30.300 0.047 0.000 1.003 4 R HN 0.298 nan 8.270 nan 0.000 0.454 5 P HA -0.188 nan 4.420 nan 0.000 0.216 5 P C 0.623 177.789 177.300 -0.224 0.000 1.153 5 P CA 1.392 64.349 63.100 -0.238 0.000 0.858 5 P CB 0.215 31.762 31.700 -0.255 0.000 0.789 6 L N -4.102 116.959 121.223 -0.269 0.000 2.591 6 L HA 0.110 4.405 4.340 -0.075 0.000 0.228 6 L C 1.167 177.554 176.870 -0.805 0.000 1.133 6 L CA 0.438 54.986 54.840 -0.487 0.000 0.880 6 L CB -0.219 41.506 42.059 -0.558 0.000 1.033 6 L HN -0.016 nan 8.230 nan 0.000 0.450 7 F N -0.988 118.912 119.950 -0.083 0.000 1.948 7 F HA 0.118 4.598 4.527 -0.079 0.000 0.221 7 F C 2.089 177.891 175.800 0.004 0.000 1.234 7 F CA -0.336 57.651 58.000 -0.023 0.000 1.301 7 F CB -0.153 38.853 39.000 0.011 0.000 1.848 7 F HN -0.310 nan 8.300 nan 0.000 0.260 8 E N 1.130 121.483 120.200 0.255 0.000 2.097 8 E HA -0.176 4.129 4.350 -0.075 0.000 0.196 8 E C 1.789 178.425 176.600 0.059 0.000 1.000 8 E CA 1.384 57.875 56.400 0.151 0.000 0.804 8 E CB -0.185 29.617 29.700 0.171 0.000 0.740 8 E HN 0.096 nan 8.360 nan 0.000 0.454 9 K N 0.403 120.810 120.400 0.011 0.000 2.209 9 K HA -0.090 4.185 4.320 -0.075 0.000 0.204 9 K C 1.167 177.747 176.600 -0.035 0.000 1.048 9 K CA 1.040 57.310 56.287 -0.028 0.000 0.940 9 K CB 0.037 32.492 32.500 -0.075 0.000 0.729 9 K HN 0.153 nan 8.250 nan 0.000 0.451 10 K N -0.074 120.298 120.400 -0.047 0.000 2.387 10 K HA 0.094 4.369 4.320 -0.075 0.000 0.203 10 K C 0.137 176.719 176.600 -0.029 0.000 1.030 10 K CA -0.036 56.216 56.287 -0.058 0.000 1.099 10 K CB 0.761 33.194 32.500 -0.112 0.000 0.863 10 K HN -0.116 nan 8.250 nan 0.000 0.529 11 S N 1.194 116.897 115.700 0.005 0.000 3.706 11 S HA -0.142 4.283 4.470 -0.075 0.000 0.363 11 S C -0.331 174.291 174.600 0.037 0.000 0.999 11 S CA 0.268 58.484 58.200 0.027 0.000 1.143 11 S CB -1.241 61.966 63.200 0.013 0.000 0.902 11 S HN 0.293 nan 8.310 nan 0.000 0.476 12 L N 1.215 122.476 121.223 0.062 0.000 2.362 12 L HA 0.642 4.937 4.340 -0.075 0.000 0.271 12 L C 0.634 177.668 176.870 0.273 0.000 1.002 12 L CA -0.893 54.002 54.840 0.093 0.000 0.818 12 L CB 1.785 43.824 42.059 -0.034 0.000 1.298 12 L HN 0.366 nan 8.230 nan 0.000 0.420 13 E N 1.849 122.206 120.200 0.262 0.000 2.664 13 E HA 0.863 5.168 4.350 -0.075 0.000 0.245 13 E C -0.586 176.188 176.600 0.290 0.000 1.016 13 E CA -0.589 55.968 56.400 0.262 0.000 0.963 13 E CB 1.965 31.742 29.700 0.128 0.000 1.360 13 E HN 0.433 nan 8.360 nan 0.000 0.472 17 V N 5.796 125.742 119.914 0.054 0.000 2.481 17 V HA 0.433 4.508 4.120 -0.075 0.000 0.286 17 V C 0.843 176.967 176.094 0.050 0.000 1.042 17 V CA -0.288 62.042 62.300 0.049 0.000 0.928 17 V CB 1.291 33.144 31.823 0.050 0.000 0.986 17 V HN 0.856 nan 8.190 nan 0.000 0.462 18 E N 1.692 121.915 120.200 0.039 0.000 2.586 18 E HA -0.185 4.120 4.350 -0.075 0.000 0.259 18 E C 0.550 177.173 176.600 0.038 0.000 1.107 18 E CA 1.006 57.428 56.400 0.036 0.000 0.754 18 E CB -1.155 28.570 29.700 0.042 0.000 1.335 18 E HN 1.002 nan 8.360 nan 0.000 0.411 19 G N -0.218 108.600 108.800 0.029 0.000 2.782 19 G HA2 0.711 4.626 3.960 -0.075 0.000 0.201 19 G HA3 0.711 4.626 3.960 -0.075 0.000 0.201 19 G C -0.062 174.843 174.900 0.008 0.000 1.374 19 G CA 0.393 45.505 45.100 0.020 0.000 1.039 19 G HN 0.397 nan 8.290 nan 0.000 0.576 20 S N -1.250 114.447 115.700 -0.006 0.000 2.638 20 S HA 0.480 4.906 4.470 -0.075 0.000 0.274 20 S C -1.751 172.838 174.600 -0.017 0.000 1.157 20 S CA -0.875 57.321 58.200 -0.005 0.000 0.826 20 S CB 1.981 65.180 63.200 -0.001 0.000 1.139 20 S HN 0.367 nan 8.310 nan 0.000 0.474 21 D N 1.623 122.022 120.400 -0.001 0.000 2.424 21 D HA 0.500 5.095 4.640 -0.075 0.000 0.244 21 D C 0.539 176.851 176.300 0.021 0.000 1.134 21 D CA 0.373 54.378 54.000 0.009 0.000 0.881 21 D CB 0.967 41.797 40.800 0.049 0.000 1.191 21 D HN 0.852 nan 8.370 nan 0.000 0.445 22 A N 2.794 125.629 122.820 0.024 0.000 2.332 22 A HA 0.221 4.496 4.320 -0.075 0.000 0.258 22 A C 0.495 178.142 177.584 0.105 0.000 1.087 22 A CA -0.410 51.635 52.037 0.013 0.000 0.802 22 A CB 0.375 19.345 19.000 -0.050 0.000 1.042 22 A HN 0.533 nan 8.150 nan 0.000 0.489 23 E N 0.506 120.718 120.200 0.020 0.000 2.349 23 E HA 0.257 4.562 4.350 -0.075 0.000 0.262 23 E C -0.315 176.291 176.600 0.010 0.000 1.088 23 E CA -0.697 55.731 56.400 0.047 0.000 0.899 23 E CB 0.596 30.366 29.700 0.117 0.000 1.044 23 E HN 0.457 nan 8.360 nan 0.000 0.420 24 I N 1.913 122.451 120.570 -0.054 0.000 2.668 24 I HA -0.033 4.092 4.170 -0.075 0.000 0.285 24 I C 1.504 177.683 176.117 0.103 0.000 1.168 24 I CA 1.035 62.280 61.300 -0.091 0.000 1.424 24 I CB -0.574 37.378 38.000 -0.079 0.000 1.377 24 I HN 0.919 nan 8.210 nan 0.000 0.560 25 G N 5.445 114.312 108.800 0.110 0.000 2.155 25 G HA2 -0.360 3.555 3.960 -0.075 0.000 0.257 25 G HA3 -0.360 3.555 3.960 -0.075 0.000 0.257 25 G C 1.010 175.940 174.900 0.050 0.000 0.983 25 G CA 0.681 45.828 45.100 0.079 0.000 0.676 25 G HN 0.634 nan 8.290 nan 0.000 0.528 26 M N -0.036 119.537 119.600 -0.046 0.000 2.175 26 M HA 0.119 4.555 4.480 -0.075 0.000 0.264 26 M C 0.839 176.750 176.300 -0.648 0.000 1.063 26 M CA 1.964 57.042 55.300 -0.371 0.000 1.119 26 M CB 0.215 32.610 32.600 -0.341 0.000 1.377 26 M HN 0.172 nan 8.290 nan 0.000 0.415 27 S N 0.915 116.233 115.700 -0.637 0.000 2.112 27 S HA 0.282 4.707 4.470 -0.075 0.000 0.151 27 S C -1.970 172.035 174.600 -0.992 0.000 1.723 27 S CA -1.040 56.539 58.200 -1.036 0.000 1.263 27 S CB 0.933 63.772 63.200 -0.602 0.000 1.194 27 S HN 0.309 nan 8.310 nan 0.000 0.419 28 P HA -0.051 nan 4.420 nan 0.000 0.228 28 P C 0.535 177.675 177.300 -0.268 0.000 1.151 28 P CA 0.744 63.549 63.100 -0.491 0.000 0.770 28 P CB -0.226 31.265 31.700 -0.349 0.000 0.786 29 W N -1.000 120.305 121.300 0.008 0.000 3.290 29 W HA 0.442 5.062 4.660 -0.066 0.000 0.287 29 W C 0.597 177.152 176.519 0.061 0.000 1.288 29 W CA -0.741 56.621 57.345 0.028 0.000 1.725 29 W CB -1.454 28.010 29.460 0.006 0.000 1.103 29 W HN -0.160 nan 8.180 nan 0.000 0.670 30 Q N 2.062 121.887 119.800 0.043 0.000 2.300 30 Q HA 0.297 4.592 4.340 -0.075 0.000 0.280 30 Q C -0.749 175.401 176.000 0.249 0.000 1.033 30 Q CA 0.323 56.199 55.803 0.122 0.000 0.903 30 Q CB 0.898 29.599 28.738 -0.062 0.000 1.195 30 Q HN 0.116 nan 8.270 nan 0.000 0.386 31 V N 5.567 125.664 119.914 0.304 0.000 2.656 31 V HA 0.442 4.517 4.120 -0.075 0.000 0.307 31 V C -0.473 175.858 176.094 0.394 0.000 1.051 31 V CA -0.841 61.645 62.300 0.310 0.000 0.893 31 V CB 1.906 33.873 31.823 0.240 0.000 0.999 31 V HN 0.920 nan 8.190 nan 0.000 0.426 32 M N 5.356 125.136 119.600 0.299 0.000 2.205 32 M HA 0.568 5.003 4.480 -0.075 0.000 0.344 32 M C -1.561 174.833 176.300 0.156 0.000 1.085 32 M CA -0.566 54.860 55.300 0.209 0.000 1.001 32 M CB 1.113 33.596 32.600 -0.196 0.000 1.626 32 M HN 0.534 nan 8.290 nan 0.000 0.442 33 L N 5.770 127.098 121.223 0.175 0.000 2.260 33 L HA 0.385 4.681 4.340 -0.075 0.000 0.289 33 L C -1.073 175.906 176.870 0.182 0.000 1.057 33 L CA -0.301 54.628 54.840 0.148 0.000 0.811 33 L CB 0.487 42.611 42.059 0.109 0.000 1.184 33 L HN 0.641 nan 8.230 nan 0.000 0.429 34 F N 4.358 124.302 119.950 -0.011 0.000 2.444 34 F HA 0.496 4.991 4.527 -0.054 0.000 0.342 34 F C 0.521 176.307 175.800 -0.022 0.000 1.121 34 F CA -0.706 57.276 58.000 -0.031 0.000 0.997 34 F CB 1.217 40.188 39.000 -0.048 0.000 1.130 34 F HN 0.431 nan 8.300 nan 0.000 0.454 35 R N 2.097 122.309 120.500 -0.481 0.000 2.611 35 R HA 0.458 4.753 4.340 -0.075 0.000 0.243 35 R C -0.434 175.565 176.300 -0.501 0.000 1.260 35 R CA -0.359 55.518 56.100 -0.371 0.000 1.095 35 R CB 0.278 30.405 30.300 -0.289 0.000 1.259 35 R HN 0.637 nan 8.270 nan 0.000 0.575 36 S N 2.400 118.020 115.700 -0.133 0.000 2.571 36 S HA 0.116 4.541 4.470 -0.075 0.000 0.297 36 S C -1.941 172.595 174.600 -0.107 0.000 1.234 36 S CA -0.798 57.338 58.200 -0.106 0.000 1.120 36 S CB 0.027 63.187 63.200 -0.067 0.000 0.923 36 S HN 0.471 nan 8.310 nan 0.000 0.504 37 P HA 0.182 nan 4.420 nan 0.000 0.281 37 P C -0.805 176.366 177.300 -0.215 0.000 1.249 37 P CA -0.692 62.335 63.100 -0.121 0.000 0.810 37 P CB 0.589 32.237 31.700 -0.086 0.000 1.008 38 Q N 1.741 121.412 119.800 -0.214 0.000 2.242 38 Q HA 0.070 4.365 4.340 -0.075 0.000 0.284 38 Q C 0.419 176.178 176.000 -0.402 0.000 1.130 38 Q CA 0.847 56.404 55.803 -0.411 0.000 0.940 38 Q CB 0.054 28.773 28.738 -0.032 0.000 1.146 38 Q HN 0.521 nan 8.270 nan 0.000 0.388 39 E N 1.627 121.403 120.200 -0.707 0.000 2.429 39 E HA 0.333 4.638 4.350 -0.075 0.000 0.280 39 E C -1.320 175.126 176.600 -0.258 0.000 1.068 39 E CA -0.972 55.247 56.400 -0.302 0.000 0.837 39 E CB 0.665 30.266 29.700 -0.166 0.000 1.357 39 E HN 0.365 nan 8.360 nan 0.000 0.455 40 L N 2.528 123.744 121.223 -0.012 0.000 2.418 40 L HA 0.079 4.374 4.340 -0.075 0.000 0.274 40 L C 0.234 177.120 176.870 0.027 0.000 1.135 40 L CA -0.302 54.580 54.840 0.070 0.000 0.870 40 L CB 0.613 42.732 42.059 0.100 0.000 1.154 40 L HN 0.649 nan 8.230 nan 0.000 0.462 41 L N 4.620 125.865 121.223 0.037 0.000 2.269 41 L HA 0.202 4.497 4.340 -0.075 0.000 0.200 41 L C 0.408 177.315 176.870 0.061 0.000 1.069 41 L CA 0.924 55.777 54.840 0.021 0.000 0.804 41 L CB 0.466 42.523 42.059 -0.003 0.000 0.987 41 L HN 0.724 nan 8.230 nan 0.000 0.468 42 c N -2.734 115.927 118.600 0.101 0.000 3.167 42 c HA 0.554 5.080 4.570 -0.075 0.000 0.348 42 c C 0.306 174.506 174.090 0.184 0.000 1.394 42 c CA -0.637 55.761 56.329 0.115 0.000 1.204 42 c CB 0.970 43.507 42.510 0.046 0.000 1.467 42 c HN 0.521 nan 8.230 nan 0.000 0.446 43 G N 0.011 108.923 108.800 0.186 0.000 2.521 43 G HA2 0.948 4.863 3.960 -0.075 0.000 0.323 43 G HA3 0.948 4.863 3.960 -0.075 0.000 0.323 43 G C -0.682 174.334 174.900 0.194 0.000 1.211 43 G CA 0.404 45.648 45.100 0.240 0.000 0.979 43 G HN 1.782 nan 8.290 nan 0.000 0.490 44 A N -0.812 122.139 122.820 0.219 0.000 2.467 44 A HA 0.864 5.139 4.320 -0.075 0.000 0.301 44 A C -0.469 177.253 177.584 0.230 0.000 1.126 44 A CA 0.172 52.331 52.037 0.203 0.000 0.632 44 A CB 0.943 20.056 19.000 0.188 0.000 1.331 44 A HN 2.152 nan 8.150 nan 0.000 0.482 45 S N -0.844 114.994 115.700 0.230 0.000 2.564 45 S HA 0.691 5.116 4.470 -0.075 0.000 0.274 45 S C -1.374 173.375 174.600 0.248 0.000 1.124 45 S CA -0.566 57.790 58.200 0.260 0.000 0.869 45 S CB 1.450 64.791 63.200 0.236 0.000 1.105 45 S HN 1.862 nan 8.310 nan 0.000 0.472 46 L N 2.927 124.316 121.223 0.276 0.000 2.260 46 L HA 0.567 4.862 4.340 -0.075 0.000 0.289 46 L C 0.455 177.448 176.870 0.204 0.000 1.057 46 L CA -0.467 54.523 54.840 0.249 0.000 0.811 46 L CB 0.486 42.696 42.059 0.253 0.000 1.184 46 L HN 0.857 nan 8.230 nan 0.000 0.429 47 I N 0.803 121.494 120.570 0.202 0.000 4.057 47 I HA 0.435 4.560 4.170 -0.075 0.000 0.334 47 I C 0.521 176.733 176.117 0.159 0.000 1.308 47 I CA 0.008 61.392 61.300 0.141 0.000 1.125 47 I CB 0.311 38.387 38.000 0.127 0.000 1.034 47 I HN 0.561 nan 8.210 nan 0.000 0.401 48 S N 0.996 116.845 115.700 0.250 0.000 2.655 48 S HA 0.112 4.537 4.470 -0.075 0.000 0.266 48 S C -0.273 174.561 174.600 0.390 0.000 1.149 48 S CA 0.030 58.416 58.200 0.309 0.000 0.818 48 S CB 1.072 64.471 63.200 0.332 0.000 1.130 48 S HN 0.460 nan 8.310 nan 0.000 0.476 49 D N 0.499 121.120 120.400 0.369 0.000 2.348 49 D HA -0.023 4.572 4.640 -0.075 0.000 0.216 49 D C 0.954 177.317 176.300 0.105 0.000 0.970 49 D CA 0.644 54.754 54.000 0.184 0.000 0.889 49 D CB 0.032 40.745 40.800 -0.145 0.000 0.912 49 D HN 0.443 nan 8.370 nan 0.000 0.524 50 R N -1.773 118.804 120.500 0.129 0.000 2.531 50 R HA 0.194 4.489 4.340 -0.075 0.000 0.316 50 R C -0.524 175.652 176.300 -0.208 0.000 0.955 50 R CA -0.358 55.706 56.100 -0.059 0.000 1.120 50 R CB 0.589 30.800 30.300 -0.147 0.000 1.361 50 R HN 0.036 nan 8.270 nan 0.000 0.534 51 W N 0.574 121.933 121.300 0.099 0.000 2.736 51 W HA 0.517 5.132 4.660 -0.075 0.000 0.335 51 W C -0.591 175.996 176.519 0.114 0.000 1.059 51 W CA -0.674 56.728 57.345 0.095 0.000 1.226 51 W CB 1.769 31.268 29.460 0.065 0.000 1.416 51 W HN -0.368 nan 8.180 nan 0.000 0.505 52 V N 4.460 124.591 119.914 0.361 0.000 2.588 52 V HA 0.434 4.509 4.120 -0.075 0.000 0.304 52 V C -0.933 175.336 176.094 0.291 0.000 1.042 52 V CA -1.057 61.409 62.300 0.276 0.000 0.877 52 V CB 1.580 33.523 31.823 0.200 0.000 0.996 52 V HN 0.371 nan 8.190 nan 0.000 0.425 53 L N 4.340 125.715 121.223 0.253 0.000 2.309 53 L HA 0.908 5.203 4.340 -0.075 0.000 0.282 53 L C -0.020 176.974 176.870 0.208 0.000 1.036 53 L CA 0.958 55.943 54.840 0.242 0.000 0.806 53 L CB 1.904 44.095 42.059 0.220 0.000 1.220 53 L HN 0.862 nan 8.230 nan 0.000 0.429 54 T N 2.714 117.383 114.554 0.191 0.000 2.645 54 T HA 0.789 5.094 4.350 -0.075 0.000 0.300 54 T C -1.462 173.293 174.700 0.092 0.000 1.210 54 T CA -0.061 62.119 62.100 0.133 0.000 1.034 54 T CB 1.062 69.990 68.868 0.101 0.000 1.537 54 T HN 0.883 nan 8.240 nan 0.000 0.492 55 A N 0.663 123.486 122.820 0.005 0.000 2.309 55 A HA 0.728 5.003 4.320 -0.075 0.000 0.298 55 A C 1.489 178.971 177.584 -0.169 0.000 1.165 55 A CA 0.265 52.267 52.037 -0.057 0.000 0.821 55 A CB 0.348 19.278 19.000 -0.116 0.000 1.102 55 A HN 1.218 nan 8.150 nan 0.000 0.500 56 A N 1.448 124.124 122.820 -0.240 0.000 1.940 56 A HA -0.201 4.074 4.320 -0.075 0.000 0.219 56 A C 1.823 179.173 177.584 -0.389 0.000 1.176 56 A CA 1.911 53.660 52.037 -0.480 0.000 0.631 56 A CB -1.075 17.221 19.000 -1.174 0.000 0.814 56 A HN 1.125 nan 8.150 nan 0.000 0.446 57 H N -1.769 117.180 119.070 -0.200 0.000 2.543 57 H HA -0.081 4.430 4.556 -0.074 0.000 0.286 57 H C 1.790 177.138 175.328 0.034 0.000 1.037 57 H CA 1.339 57.420 56.048 0.056 0.000 1.250 57 H CB -0.713 29.164 29.762 0.192 0.000 1.373 57 H HN 0.425 nan 8.280 nan 0.000 0.580 58 c N 1.128 119.494 118.600 -0.390 0.000 2.446 58 c HA 0.170 4.696 4.570 -0.075 0.000 0.279 58 c C 1.533 175.573 174.090 -0.084 0.000 1.366 58 c CA -0.038 56.147 56.329 -0.240 0.000 1.763 58 c CB -0.674 41.706 42.510 -0.217 0.000 1.929 58 c HN 0.354 nan 8.230 nan 0.000 0.509 59 L N 0.008 121.185 121.223 -0.078 0.000 2.331 59 L HA 0.456 4.751 4.340 -0.075 0.000 0.268 59 L C 0.611 177.458 176.870 -0.038 0.000 1.015 59 L CA -0.232 54.579 54.840 -0.048 0.000 0.807 59 L CB 1.145 43.177 42.059 -0.044 0.000 1.293 59 L HN 0.100 nan 8.230 nan 0.000 0.451 60 T N -3.619 110.908 114.554 -0.046 0.000 2.923 60 T HA 0.293 4.598 4.350 -0.075 0.000 0.281 60 T C 0.717 175.388 174.700 -0.049 0.000 0.995 60 T CA -0.702 61.367 62.100 -0.051 0.000 0.985 60 T CB 1.559 70.398 68.868 -0.049 0.000 1.114 60 T HN 0.497 nan 8.240 nan 0.000 0.548 61 E N 0.885 121.049 120.200 -0.059 0.000 2.048 61 E HA -0.181 4.125 4.350 -0.075 0.000 0.202 61 E C 1.787 178.364 176.600 -0.039 0.000 1.021 61 E CA 1.933 58.299 56.400 -0.056 0.000 0.825 61 E CB -0.604 29.053 29.700 -0.071 0.000 0.756 61 E HN 0.685 nan 8.360 nan 0.000 0.454 62 N N 0.487 119.164 118.700 -0.038 0.000 2.571 62 N HA -0.063 4.632 4.740 -0.075 0.000 0.189 62 N C 0.329 175.822 175.510 -0.028 0.000 1.154 62 N CA 0.660 53.692 53.050 -0.029 0.000 0.907 62 N CB 0.147 38.617 38.487 -0.029 0.000 0.977 62 N HN 0.139 nan 8.380 nan 0.000 0.449 63 D N -0.349 120.031 120.400 -0.034 0.000 2.289 63 D HA 0.108 4.703 4.640 -0.075 0.000 0.207 63 D C 0.302 176.578 176.300 -0.040 0.000 0.966 63 D CA 0.576 54.552 54.000 -0.041 0.000 0.868 63 D CB 0.497 41.270 40.800 -0.046 0.000 0.943 63 D HN 0.227 nan 8.370 nan 0.000 0.514 64 L N -0.225 120.986 121.223 -0.021 0.000 2.283 64 L HA 0.549 4.844 4.340 -0.075 0.000 0.259 64 L C -0.522 176.370 176.870 0.037 0.000 1.027 64 L CA -0.916 53.925 54.840 0.001 0.000 0.828 64 L CB 2.213 44.276 42.059 0.007 0.000 1.380 64 L HN -0.288 nan 8.230 nan 0.000 0.425 65 L N 0.517 121.794 121.223 0.089 0.000 2.393 65 L HA 0.622 4.917 4.340 -0.075 0.000 0.260 65 L C -1.149 175.792 176.870 0.119 0.000 1.002 65 L CA -0.908 53.996 54.840 0.107 0.000 0.818 65 L CB 2.765 44.918 42.059 0.157 0.000 1.369 65 L HN 0.177 nan 8.230 nan 0.000 0.412 66 V N 2.203 122.169 119.914 0.087 0.000 2.384 66 V HA 0.463 4.538 4.120 -0.075 0.000 0.287 66 V C -0.362 175.773 176.094 0.068 0.000 1.020 66 V CA -0.522 61.832 62.300 0.090 0.000 0.850 66 V CB 1.702 33.576 31.823 0.085 0.000 0.987 66 V HN 0.639 nan 8.190 nan 0.000 0.436 67 R N 5.943 126.475 120.500 0.052 0.000 2.288 67 R HA 0.650 4.945 4.340 -0.075 0.000 0.326 67 R C -1.004 175.329 176.300 0.055 0.000 0.959 67 R CA -0.389 55.712 56.100 0.002 0.000 0.834 67 R CB 1.522 31.745 30.300 -0.128 0.000 1.157 67 R HN 0.587 nan 8.270 nan 0.000 0.470 68 I N 0.652 121.269 120.570 0.080 0.000 2.525 68 I HA 0.402 4.528 4.170 -0.075 0.000 0.301 68 I C 1.094 177.280 176.117 0.115 0.000 0.992 68 I CA -0.550 60.827 61.300 0.129 0.000 1.162 68 I CB 1.942 40.031 38.000 0.148 0.000 1.332 68 I HN 0.881 nan 8.210 nan 0.000 0.458 69 G N 3.348 112.237 108.800 0.149 0.000 2.136 69 G HA2 -0.224 3.691 3.960 -0.075 0.000 0.242 69 G HA3 -0.224 3.691 3.960 -0.075 0.000 0.242 69 G C 0.103 175.069 174.900 0.109 0.000 0.989 69 G CA -0.265 44.922 45.100 0.145 0.000 0.682 69 G HN 0.621 nan 8.290 nan 0.000 0.522 70 K N -1.296 119.204 120.400 0.167 0.000 2.126 70 K HA 0.599 4.874 4.320 -0.075 0.000 0.257 70 K C 0.758 177.601 176.600 0.404 0.000 1.007 70 K CA -0.213 56.180 56.287 0.177 0.000 0.928 70 K CB 1.120 33.628 32.500 0.013 0.000 1.013 70 K HN 0.334 nan 8.250 nan 0.000 0.473 71 H N -0.536 118.663 119.070 0.215 0.000 1.955 71 H HA 0.117 4.614 4.556 -0.098 0.000 0.196 71 H C 0.096 175.626 175.328 0.336 0.000 0.891 71 H CA 0.225 56.421 56.048 0.246 0.000 1.001 71 H CB 0.225 30.024 29.762 0.063 0.000 1.195 71 H HN 0.465 nan 8.280 nan 0.000 0.384 72 S N 0.708 116.457 115.700 0.081 0.000 2.562 72 S HA 0.091 4.516 4.470 -0.075 0.000 0.281 72 S C 1.467 176.002 174.600 -0.108 0.000 1.333 72 S CA -0.079 58.107 58.200 -0.023 0.000 1.052 72 S CB 0.872 64.054 63.200 -0.030 0.000 0.884 72 S HN 0.548 nan 8.310 nan 0.000 0.506 73 R N 1.625 122.054 120.500 -0.119 0.000 2.052 73 R HA -0.052 4.243 4.340 -0.075 0.000 0.226 73 R C 2.106 178.217 176.300 -0.316 0.000 1.145 73 R CA 2.040 57.911 56.100 -0.383 0.000 0.952 73 R CB -0.888 29.372 30.300 -0.067 0.000 0.847 73 R HN 0.850 nan 8.270 nan 0.000 0.431 74 T N -1.158 113.309 114.554 -0.145 0.000 3.057 74 T HA 0.226 4.531 4.350 -0.075 0.000 0.254 74 T C 0.711 175.357 174.700 -0.090 0.000 1.094 74 T CA -0.320 61.724 62.100 -0.093 0.000 1.088 74 T CB 0.119 68.972 68.868 -0.026 0.000 0.934 74 T HN -0.034 nan 8.240 nan 0.000 0.497 75 R N 0.750 121.196 120.500 -0.091 0.000 2.500 75 R HA 0.478 4.773 4.340 -0.075 0.000 0.275 75 R C -0.254 176.006 176.300 -0.066 0.000 1.051 75 R CA -0.909 55.157 56.100 -0.056 0.000 1.088 75 R CB 0.369 30.644 30.300 -0.041 0.000 1.063 75 R HN 0.336 nan 8.270 nan 0.000 0.511 76 Y N 1.154 121.374 120.300 -0.134 0.000 2.488 76 Y HA 0.420 4.945 4.550 -0.042 0.000 0.385 76 Y C -0.026 175.808 175.900 -0.110 0.000 1.371 76 Y CA -0.642 57.371 58.100 -0.146 0.000 1.712 76 Y CB 0.739 39.126 38.460 -0.121 0.000 1.715 76 Y HN 0.551 nan 8.280 nan 0.000 0.607 77 R N 1.071 121.149 120.500 -0.703 0.000 2.633 77 R HA 0.209 4.504 4.340 -0.075 0.000 0.255 77 R C -1.053 175.089 176.300 -0.263 0.000 1.106 77 R CA -0.142 55.667 56.100 -0.484 0.000 0.959 77 R CB 0.506 30.715 30.300 -0.151 0.000 1.259 77 R HN 0.817 nan 8.270 nan 0.000 0.453 78 N N 1.872 120.470 118.700 -0.171 0.000 2.909 78 N HA -0.208 4.488 4.740 -0.075 0.000 0.242 78 N C 0.018 175.465 175.510 -0.105 0.000 0.975 78 N CA 2.067 55.062 53.050 -0.092 0.000 0.921 78 N CB -1.061 37.387 38.487 -0.065 0.000 1.112 78 N HN 0.651 nan 8.380 nan 0.000 0.581 79 I N -0.666 119.792 120.570 -0.185 0.000 3.746 79 I HA 0.036 4.161 4.170 -0.075 0.000 0.262 79 I C 0.885 176.928 176.117 -0.124 0.000 1.153 79 I CA -0.199 60.977 61.300 -0.207 0.000 1.395 79 I CB 0.149 37.904 38.000 -0.409 0.000 1.589 79 I HN 0.133 nan 8.210 nan 0.000 0.441 80 E N 3.159 123.248 120.200 -0.184 0.000 2.349 80 E HA 0.295 4.600 4.350 -0.075 0.000 0.262 80 E C -0.804 175.771 176.600 -0.041 0.000 1.088 80 E CA -0.499 55.840 56.400 -0.101 0.000 0.899 80 E CB 0.969 30.576 29.700 -0.155 0.000 1.044 80 E HN -0.082 nan 8.360 nan 0.000 0.420 81 K N 2.506 122.919 120.400 0.022 0.000 2.426 81 K HA 0.430 4.705 4.320 -0.075 0.000 0.254 81 K C -0.751 175.883 176.600 0.056 0.000 0.936 81 K CA -0.567 55.752 56.287 0.053 0.000 0.801 81 K CB 1.615 34.156 32.500 0.070 0.000 1.139 81 K HN 0.570 nan 8.250 nan 0.000 0.424 82 I N 1.805 122.414 120.570 0.064 0.000 2.336 82 I HA 0.263 4.388 4.170 -0.075 0.000 0.292 82 I C 0.032 176.174 176.117 0.042 0.000 0.991 82 I CA -0.365 60.965 61.300 0.049 0.000 1.227 82 I CB 1.517 39.545 38.000 0.046 0.000 1.366 82 I HN 0.339 nan 8.210 nan 0.000 0.466 83 S N 6.638 122.362 115.700 0.040 0.000 2.566 83 S HA 0.653 5.078 4.470 -0.075 0.000 0.298 83 S C -0.376 174.237 174.600 0.022 0.000 1.083 83 S CA -0.879 57.337 58.200 0.027 0.000 0.978 83 S CB 2.113 65.330 63.200 0.028 0.000 1.073 83 S HN 0.452 nan 8.310 nan 0.000 0.491 84 M N 2.065 121.668 119.600 0.005 0.000 2.444 84 M HA 0.468 4.904 4.480 -0.075 0.000 0.319 84 M C -0.935 175.353 176.300 -0.019 0.000 1.183 84 M CA -0.547 54.752 55.300 -0.002 0.000 1.032 84 M CB 0.608 33.203 32.600 -0.008 0.000 1.569 84 M HN 0.387 nan 8.290 nan 0.000 0.468 85 L N 1.107 122.315 121.223 -0.024 0.000 2.312 85 L HA 0.258 4.553 4.340 -0.075 0.000 0.281 85 L C 1.116 177.946 176.870 -0.068 0.000 1.070 85 L CA -0.127 54.685 54.840 -0.047 0.000 0.805 85 L CB 0.939 42.976 42.059 -0.038 0.000 1.174 85 L HN 0.846 nan 8.230 nan 0.000 0.434 86 E N 2.111 122.253 120.200 -0.096 0.000 2.099 86 E HA 0.001 4.307 4.350 -0.075 0.000 0.191 86 E C 0.050 176.575 176.600 -0.125 0.000 0.962 86 E CA 0.612 56.954 56.400 -0.098 0.000 0.826 86 E CB 0.661 30.297 29.700 -0.106 0.000 0.788 86 E HN 0.446 nan 8.360 nan 0.000 0.461 87 K N 0.059 120.356 120.400 -0.171 0.000 2.546 87 K HA 0.424 4.699 4.320 -0.075 0.000 0.264 87 K C -1.765 174.629 176.600 -0.343 0.000 0.937 87 K CA -0.408 55.699 56.287 -0.300 0.000 0.833 87 K CB 1.534 33.785 32.500 -0.415 0.000 1.378 87 K HN 0.032 nan 8.250 nan 0.000 0.432 88 I N 3.738 124.061 120.570 -0.413 0.000 2.460 88 I HA 0.412 4.537 4.170 -0.075 0.000 0.298 88 I C -0.959 174.899 176.117 -0.431 0.000 0.989 88 I CA -0.951 60.205 61.300 -0.240 0.000 1.173 88 I CB 1.235 39.168 38.000 -0.111 0.000 1.338 88 I HN 0.540 nan 8.210 nan 0.000 0.456 89 Y N 6.027 126.404 120.300 0.127 0.000 2.327 89 Y HA 0.522 5.027 4.550 -0.076 0.000 0.325 89 Y C -0.214 175.904 175.900 0.362 0.000 0.999 89 Y CA -0.553 57.669 58.100 0.202 0.000 1.195 89 Y CB 1.281 39.853 38.460 0.187 0.000 1.132 89 Y HN 0.287 nan 8.280 nan 0.000 0.455 90 I N 3.230 124.016 120.570 0.360 0.000 2.392 90 I HA 0.182 4.307 4.170 -0.075 0.000 0.295 90 I C 0.356 176.554 176.117 0.135 0.000 0.985 90 I CA -0.964 60.461 61.300 0.209 0.000 1.221 90 I CB 0.908 38.969 38.000 0.101 0.000 1.366 90 I HN 0.605 nan 8.210 nan 0.000 0.467 91 H N 8.474 127.312 119.070 -0.388 0.000 3.125 91 H HA 0.013 4.524 4.556 -0.075 0.000 0.310 91 H C -1.576 173.633 175.328 -0.198 0.000 0.980 91 H CA -0.911 54.658 56.048 -0.799 0.000 1.422 91 H CB 1.260 30.461 29.762 -0.936 0.000 1.432 91 H HN 0.386 nan 8.280 nan 0.000 0.577 92 P HA -0.133 nan 4.420 nan 0.000 0.219 92 P C 0.490 177.892 177.300 0.170 0.000 1.146 92 P CA 1.304 64.448 63.100 0.073 0.000 0.808 92 P CB 0.272 31.991 31.700 0.031 0.000 0.779 93 R N -1.442 119.255 120.500 0.328 0.000 2.552 93 R HA 0.124 4.419 4.340 -0.075 0.000 0.314 93 R C 0.286 176.644 176.300 0.097 0.000 1.041 93 R CA -0.695 55.513 56.100 0.181 0.000 1.076 93 R CB -0.462 29.923 30.300 0.142 0.000 1.290 93 R HN 0.177 nan 8.270 nan 0.000 0.563 94 Y N 2.126 122.450 120.300 0.041 0.000 2.632 94 Y HA -0.019 4.487 4.550 -0.074 0.000 0.329 94 Y C -0.044 175.857 175.900 0.002 0.000 1.174 94 Y CA -0.659 57.439 58.100 -0.003 0.000 1.469 94 Y CB 0.181 38.693 38.460 0.086 0.000 1.242 94 Y HN -0.096 nan 8.280 nan 0.000 0.540 95 N N 8.583 127.055 118.700 -0.380 0.000 2.801 95 N HA 0.050 4.745 4.740 -0.075 0.000 0.235 95 N C -0.508 174.582 175.510 -0.701 0.000 1.069 95 N CA -0.652 52.065 53.050 -0.556 0.000 0.946 95 N CB -0.151 38.134 38.487 -0.336 0.000 1.212 95 N HN 0.820 nan 8.380 nan 0.000 0.509 96 W N 3.666 124.429 121.300 -0.896 0.000 2.564 96 W HA 0.232 4.848 4.660 -0.074 0.000 0.447 96 W C 0.854 177.179 176.519 -0.323 0.000 0.701 96 W CA -0.642 56.326 57.345 -0.629 0.000 2.223 96 W CB -0.730 28.409 29.460 -0.535 0.000 0.990 96 W HN 0.521 nan 8.180 nan 0.000 0.698 97 E N 3.170 123.157 120.200 -0.354 0.000 2.239 97 E HA -0.363 3.942 4.350 -0.075 0.000 0.240 97 E C 1.041 177.445 176.600 -0.326 0.000 1.079 97 E CA 3.072 59.297 56.400 -0.291 0.000 0.991 97 E CB -0.207 29.331 29.700 -0.270 0.000 0.863 97 E HN 0.442 nan 8.360 nan 0.000 0.491 98 N N -0.934 117.556 118.700 -0.350 0.000 2.305 98 N HA 0.077 4.772 4.740 -0.075 0.000 0.248 98 N C 0.105 175.353 175.510 -0.437 0.000 1.290 98 N CA 0.117 52.879 53.050 -0.480 0.000 0.873 98 N CB -0.018 38.228 38.487 -0.401 0.000 1.261 98 N HN 0.354 nan 8.380 nan 0.000 0.504 99 L N -0.373 120.691 121.223 -0.265 0.000 3.843 99 L HA -0.253 4.043 4.340 -0.075 0.000 0.411 99 L C -0.479 176.447 176.870 0.093 0.000 1.205 99 L CA 0.707 55.535 54.840 -0.019 0.000 0.945 99 L CB -1.647 40.430 42.059 0.029 0.000 1.929 99 L HN 0.283 nan 8.230 nan 0.000 0.934 100 D N 1.392 121.779 120.400 -0.021 0.000 2.455 100 D HA 0.181 4.776 4.640 -0.075 0.000 0.241 100 D C 0.882 177.208 176.300 0.045 0.000 1.138 100 D CA 0.379 54.386 54.000 0.013 0.000 0.877 100 D CB 0.451 41.212 40.800 -0.065 0.000 1.187 100 D HN 0.201 nan 8.370 nan 0.000 0.451 101 R N 1.726 122.230 120.500 0.008 0.000 3.336 101 R HA -0.201 4.094 4.340 -0.075 0.000 0.260 101 R C -0.809 175.516 176.300 0.042 0.000 1.032 101 R CA 0.430 56.459 56.100 -0.119 0.000 0.693 101 R CB -1.699 28.341 30.300 -0.432 0.000 1.134 101 R HN 0.459 nan 8.270 nan 0.000 0.433 102 D N 1.436 121.925 120.400 0.149 0.000 2.551 102 D HA 0.330 4.926 4.640 -0.075 0.000 0.223 102 D C -0.165 176.154 176.300 0.032 0.000 1.144 102 D CA 0.152 54.242 54.000 0.150 0.000 1.025 102 D CB 0.089 41.069 40.800 0.300 0.000 1.085 102 D HN 0.394 nan 8.370 nan 0.000 0.506 103 I N 0.941 121.465 120.570 -0.075 0.000 2.827 103 I HA 0.683 4.808 4.170 -0.075 0.000 0.298 103 I C -1.775 174.350 176.117 0.014 0.000 1.235 103 I CA -0.627 60.683 61.300 0.018 0.000 1.021 103 I CB 1.803 39.860 38.000 0.095 0.000 1.259 103 I HN 0.260 nan 8.210 nan 0.000 0.427 104 A N 6.883 129.826 122.820 0.205 0.000 2.594 104 A HA 0.782 5.057 4.320 -0.075 0.000 0.295 104 A C -2.133 175.711 177.584 0.434 0.000 1.071 104 A CA -0.509 51.731 52.037 0.337 0.000 0.685 104 A CB 1.644 20.725 19.000 0.135 0.000 1.285 104 A HN 0.619 nan 8.150 nan 0.000 0.405 105 L N 1.222 122.767 121.223 0.535 0.000 2.342 105 L HA 0.733 5.028 4.340 -0.075 0.000 0.271 105 L C -0.488 176.677 176.870 0.491 0.000 1.008 105 L CA -0.447 54.685 54.840 0.488 0.000 0.818 105 L CB 2.041 44.346 42.059 0.410 0.000 1.296 105 L HN 0.766 nan 8.230 nan 0.000 0.427 106 M N 3.152 123.006 119.600 0.423 0.000 2.204 106 M HA 0.381 4.816 4.480 -0.075 0.000 0.293 106 M C -0.895 175.422 176.300 0.028 0.000 0.994 106 M CA -0.492 54.935 55.300 0.212 0.000 0.925 106 M CB 2.389 35.066 32.600 0.128 0.000 1.577 106 M HN 0.357 nan 8.290 nan 0.000 0.439 107 K N 4.161 124.416 120.400 -0.242 0.000 2.211 107 K HA 0.615 4.890 4.320 -0.075 0.000 0.275 107 K C -1.151 175.234 176.600 -0.358 0.000 1.024 107 K CA -0.459 55.391 56.287 -0.729 0.000 0.887 107 K CB 0.992 32.928 32.500 -0.940 0.000 1.084 107 K HN 0.723 nan 8.250 nan 0.000 0.463 108 L N 4.590 125.623 121.223 -0.317 0.000 2.418 108 L HA 0.186 4.481 4.340 -0.075 0.000 0.265 108 L C 1.497 178.278 176.870 -0.149 0.000 1.143 108 L CA -0.423 54.321 54.840 -0.160 0.000 0.809 108 L CB 0.809 42.812 42.059 -0.093 0.000 1.124 108 L HN 0.719 nan 8.230 nan 0.000 0.456 109 K N 0.705 121.050 120.400 -0.091 0.000 2.032 109 K HA -0.053 4.222 4.320 -0.075 0.000 0.209 109 K C 0.193 176.755 176.600 -0.064 0.000 1.048 109 K CA 1.328 57.573 56.287 -0.071 0.000 0.927 109 K CB 0.084 32.557 32.500 -0.045 0.000 0.712 109 K HN 0.353 nan 8.250 nan 0.000 0.441 110 K N 0.216 120.584 120.400 -0.054 0.000 2.426 110 K HA 0.362 4.638 4.320 -0.075 0.000 0.251 110 K C -2.787 173.783 176.600 -0.049 0.000 0.941 110 K CA -2.499 53.760 56.287 -0.047 0.000 0.808 110 K CB 1.669 34.150 32.500 -0.032 0.000 1.265 110 K HN -0.254 nan 8.250 nan 0.000 0.432 111 P HA 0.009 nan 4.420 nan 0.000 0.265 111 P C -0.558 176.704 177.300 -0.064 0.000 1.187 111 P CA -0.192 62.867 63.100 -0.068 0.000 0.766 111 P CB 0.450 32.097 31.700 -0.090 0.000 0.820 112 V N 2.609 122.490 119.914 -0.055 0.000 2.481 112 V HA 0.485 4.560 4.120 -0.075 0.000 0.286 112 V C 0.525 176.552 176.094 -0.111 0.000 1.042 112 V CA -0.756 61.536 62.300 -0.013 0.000 0.928 112 V CB 1.154 33.034 31.823 0.095 0.000 0.986 112 V HN 0.650 nan 8.190 nan 0.000 0.462 113 A N 4.976 127.761 122.820 -0.057 0.000 2.409 113 A HA 0.653 4.928 4.320 -0.075 0.000 0.262 113 A C -0.357 177.275 177.584 0.081 0.000 1.113 113 A CA -0.206 51.776 52.037 -0.092 0.000 0.790 113 A CB -0.144 18.843 19.000 -0.021 0.000 1.046 113 A HN 0.532 nan 8.150 nan 0.000 0.496 114 F N 1.620 121.603 119.950 0.056 0.000 2.406 114 F HA 0.515 4.995 4.527 -0.078 0.000 0.327 114 F C 1.315 177.162 175.800 0.080 0.000 1.153 114 F CA 0.064 58.111 58.000 0.079 0.000 1.218 114 F CB 0.942 39.993 39.000 0.085 0.000 1.215 114 F HN 0.787 nan 8.300 nan 0.000 0.570 115 S N -0.576 115.298 115.700 0.290 0.000 2.757 115 S HA 0.315 4.740 4.470 -0.075 0.000 0.285 115 S C 0.053 174.640 174.600 -0.021 0.000 1.196 115 S CA -0.735 57.540 58.200 0.125 0.000 0.856 115 S CB 1.098 64.382 63.200 0.140 0.000 1.212 115 S HN 0.328 nan 8.310 nan 0.000 0.516 116 D N 0.095 120.338 120.400 -0.262 0.000 2.218 116 D HA 0.041 4.636 4.640 -0.075 0.000 0.204 116 D C 0.819 176.739 176.300 -0.634 0.000 0.976 116 D CA 1.597 55.262 54.000 -0.558 0.000 0.853 116 D CB -0.299 39.955 40.800 -0.909 0.000 0.939 116 D HN 0.628 nan 8.370 nan 0.000 0.481 117 Y N -0.788 119.506 120.300 -0.009 0.000 2.467 117 Y HA 0.371 4.900 4.550 -0.036 0.000 0.250 117 Y C 0.622 176.522 175.900 0.001 0.000 1.155 117 Y CA -0.246 57.839 58.100 -0.026 0.000 1.249 117 Y CB 0.791 39.239 38.460 -0.020 0.000 1.146 117 Y HN -0.211 nan 8.280 nan 0.000 0.524 118 I N 0.521 121.177 120.570 0.144 0.000 2.468 118 I HA 0.349 4.474 4.170 -0.075 0.000 0.284 118 I C -1.274 174.923 176.117 0.134 0.000 1.038 118 I CA -0.518 60.884 61.300 0.170 0.000 1.083 118 I CB 1.536 39.686 38.000 0.249 0.000 1.223 118 I HN 0.072 nan 8.210 nan 0.000 0.443 119 H N 7.071 126.082 119.070 -0.097 0.000 3.086 119 H HA 0.396 4.906 4.556 -0.077 0.000 0.353 119 H C -2.916 172.368 175.328 -0.073 0.000 1.134 119 H CA -0.980 54.886 56.048 -0.303 0.000 1.248 119 H CB 3.168 32.834 29.762 -0.161 0.000 1.878 119 H HN 0.212 nan 8.280 nan 0.000 0.527 120 P HA 0.103 nan 4.420 nan 0.000 0.275 120 P C -0.582 176.759 177.300 0.068 0.000 1.228 120 P CA -0.250 62.790 63.100 -0.100 0.000 0.786 120 P CB 1.871 33.435 31.700 -0.227 0.000 0.927 121 V N 3.302 123.179 119.914 -0.061 0.000 2.863 121 V HA 0.259 4.334 4.120 -0.075 0.000 0.307 121 V C -0.026 175.877 176.094 -0.319 0.000 1.061 121 V CA -0.387 61.583 62.300 -0.550 0.000 1.024 121 V CB 1.257 32.434 31.823 -1.077 0.000 1.049 121 V HN 0.704 nan 8.190 nan 0.000 0.471 122 c N 4.935 123.290 118.600 -0.408 0.000 2.443 122 c HA 0.528 5.053 4.570 -0.075 0.000 0.369 122 c C 0.113 174.152 174.090 -0.085 0.000 1.241 122 c CA -0.871 55.274 56.329 -0.306 0.000 2.413 122 c CB 0.234 42.311 42.510 -0.722 0.000 2.451 122 c HN 0.722 nan 8.230 nan 0.000 0.595 123 L N 4.123 125.399 121.223 0.088 0.000 2.309 123 L HA 0.425 4.720 4.340 -0.075 0.000 0.282 123 L C -1.893 175.199 176.870 0.370 0.000 1.036 123 L CA -1.396 53.568 54.840 0.207 0.000 0.806 123 L CB 1.490 43.636 42.059 0.143 0.000 1.220 123 L HN 0.464 nan 8.230 nan 0.000 0.429 124 P HA 0.093 nan 4.420 nan 0.000 0.271 124 P C -1.486 175.888 177.300 0.123 0.000 1.218 124 P CA -0.348 62.828 63.100 0.126 0.000 0.780 124 P CB 0.937 32.664 31.700 0.045 0.000 0.901 125 D N 0.418 120.772 120.400 -0.077 0.000 2.440 125 D HA 0.257 4.852 4.640 -0.075 0.000 0.258 125 D C 1.483 177.509 176.300 -0.456 0.000 1.092 125 D CA -0.954 53.011 54.000 -0.058 0.000 1.016 125 D CB 0.905 41.676 40.800 -0.047 0.000 1.141 125 D HN 0.229 nan 8.370 nan 0.000 0.552 126 R N -0.316 119.894 120.500 -0.483 0.000 2.103 126 R HA -0.237 4.058 4.340 -0.075 0.000 0.242 126 R C 1.312 177.272 176.300 -0.567 0.000 1.142 126 R CA 1.713 57.294 56.100 -0.865 0.000 0.960 126 R CB -0.146 30.013 30.300 -0.236 0.000 0.858 126 R HN 0.509 nan 8.270 nan 0.000 0.439 127 E N 0.204 120.205 120.200 -0.332 0.000 2.051 127 E HA -0.058 4.247 4.350 -0.075 0.000 0.192 127 E C 0.300 176.721 176.600 -0.299 0.000 0.991 127 E CA 1.373 57.621 56.400 -0.253 0.000 0.799 127 E CB -0.309 29.288 29.700 -0.172 0.000 0.748 127 E HN 0.217 nan 8.360 nan 0.000 0.449 128 T N 1.767 116.103 114.554 -0.362 0.000 2.792 128 T HA 0.086 4.391 4.350 -0.075 0.000 0.286 128 T C 0.937 175.412 174.700 -0.376 0.000 0.970 128 T CA 0.656 62.501 62.100 -0.425 0.000 1.187 128 T CB -0.031 68.433 68.868 -0.674 0.000 0.915 128 T HN 0.235 nan 8.240 nan 0.000 0.529 129 L N 0.914 122.024 121.223 -0.188 0.000 2.143 129 L HA -0.131 4.164 4.340 -0.075 0.000 0.481 129 L C 0.618 177.340 176.870 -0.245 0.000 0.721 129 L CA 0.218 54.996 54.840 -0.103 0.000 3.051 129 L CB -1.055 40.957 42.059 -0.077 0.000 0.790 129 L HN 0.430 nan 8.230 nan 0.000 0.723 130 L N 2.953 123.978 121.223 -0.331 0.000 2.391 130 L HA 0.266 4.561 4.340 -0.075 0.000 0.249 130 L C 0.375 176.983 176.870 -0.437 0.000 1.308 130 L CA 1.313 55.898 54.840 -0.426 0.000 1.209 130 L CB -0.110 41.670 42.059 -0.465 0.000 1.401 130 L HN 0.114 nan 8.230 nan 0.000 0.416 131 Q N 1.628 121.106 119.800 -0.537 0.000 2.375 131 Q HA 0.681 4.976 4.340 -0.075 0.000 0.271 131 Q C -0.227 175.570 176.000 -0.338 0.000 1.074 131 Q CA -1.006 54.469 55.803 -0.546 0.000 0.808 131 Q CB 1.987 30.146 28.738 -0.964 0.000 1.327 131 Q HN 0.512 nan 8.270 nan 0.000 0.441 132 A N 0.687 123.380 122.820 -0.211 0.000 2.540 132 A HA 0.407 4.682 4.320 -0.075 0.000 0.239 132 A C 1.213 178.797 177.584 -0.001 0.000 1.061 132 A CA 1.258 53.231 52.037 -0.106 0.000 0.758 132 A CB -0.600 18.346 19.000 -0.091 0.000 0.991 132 A HN 1.062 nan 8.150 nan 0.000 0.502 133 G N 0.571 109.393 108.800 0.037 0.000 2.358 133 G HA2 -0.246 3.669 3.960 -0.075 0.000 0.224 133 G HA3 -0.246 3.669 3.960 -0.075 0.000 0.224 133 G C 0.161 175.164 174.900 0.171 0.000 1.073 133 G CA 0.379 45.541 45.100 0.104 0.000 0.635 133 G HN 0.845 nan 8.290 nan 0.000 0.509 134 Y N 2.649 122.908 120.300 -0.069 0.000 2.526 134 Y HA 0.483 4.988 4.550 -0.075 0.000 0.330 134 Y C 1.268 177.139 175.900 -0.047 0.000 1.156 134 Y CA -0.083 57.977 58.100 -0.066 0.000 1.419 134 Y CB 0.560 38.966 38.460 -0.090 0.000 1.250 134 Y HN 0.180 nan 8.280 nan 0.000 0.540 135 K N 2.067 122.492 120.400 0.041 0.000 2.118 135 K HA 0.632 4.908 4.320 -0.075 0.000 0.267 135 K C 0.381 176.957 176.600 -0.040 0.000 0.991 135 K CA -0.503 55.785 56.287 0.002 0.000 0.916 135 K CB 1.305 33.784 32.500 -0.036 0.000 1.041 135 K HN 0.850 nan 8.250 nan 0.000 0.455 136 G N 0.995 109.690 108.800 -0.174 0.000 3.013 136 G HA2 0.537 4.452 3.960 -0.075 0.000 0.278 136 G HA3 0.537 4.452 3.960 -0.075 0.000 0.278 136 G C -1.376 173.140 174.900 -0.640 0.000 1.353 136 G CA -0.639 44.067 45.100 -0.658 0.000 1.043 136 G HN 0.514 nan 8.290 nan 0.000 0.523 137 R N -0.549 119.551 120.500 -0.668 0.000 2.561 137 R HA 0.610 4.905 4.340 -0.075 0.000 0.297 137 R C -1.644 174.461 176.300 -0.326 0.000 0.969 137 R CA -0.425 55.475 56.100 -0.333 0.000 0.879 137 R CB 2.112 32.350 30.300 -0.103 0.000 1.178 137 R HN 0.331 nan 8.270 nan 0.000 0.445 138 V N 3.245 123.062 119.914 -0.162 0.000 2.555 138 V HA 0.539 4.615 4.120 -0.075 0.000 0.302 138 V C -0.217 175.866 176.094 -0.019 0.000 1.038 138 V CA -0.612 61.683 62.300 -0.007 0.000 0.887 138 V CB 1.920 33.833 31.823 0.150 0.000 0.991 138 V HN 0.996 nan 8.190 nan 0.000 0.434 139 T N 0.543 115.086 114.554 -0.018 0.000 2.906 139 T HA 0.963 5.268 4.350 -0.075 0.000 0.295 139 T C -0.194 174.420 174.700 -0.144 0.000 1.061 139 T CA -0.364 61.663 62.100 -0.122 0.000 1.000 139 T CB 2.171 70.925 68.868 -0.191 0.000 1.103 139 T HN 1.406 nan 8.240 nan 0.000 0.486 140 G N -0.311 108.321 108.800 -0.281 0.000 2.328 140 G HA2 0.411 4.327 3.960 -0.075 0.000 0.295 140 G HA3 0.411 4.327 3.960 -0.075 0.000 0.295 140 G C -1.264 173.458 174.900 -0.297 0.000 1.413 140 G CA -0.846 44.103 45.100 -0.251 0.000 0.817 140 G HN 0.668 nan 8.290 nan 0.000 0.546 141 W N 1.106 122.430 121.300 0.040 0.000 3.102 141 W HA 0.370 4.986 4.660 -0.074 0.000 0.401 141 W C 1.126 177.667 176.519 0.037 0.000 1.070 141 W CA -0.162 57.198 57.345 0.024 0.000 1.921 141 W CB 0.828 30.302 29.460 0.023 0.000 1.118 141 W HN 0.820 nan 8.180 nan 0.000 0.647 142 G N 1.525 110.446 108.800 0.203 0.000 2.683 142 G HA2 -0.026 3.889 3.960 -0.075 0.000 0.260 142 G HA3 -0.026 3.889 3.960 -0.075 0.000 0.260 142 G C 0.370 175.339 174.900 0.116 0.000 1.238 142 G CA -0.433 44.759 45.100 0.153 0.000 0.934 142 G HN -0.082 nan 8.290 nan 0.000 0.534 143 N N -0.695 118.063 118.700 0.097 0.000 2.395 143 N HA -0.006 4.689 4.740 -0.075 0.000 0.246 143 N C 1.373 176.921 175.510 0.064 0.000 1.246 143 N CA -0.105 52.991 53.050 0.076 0.000 0.879 143 N CB 1.095 39.621 38.487 0.066 0.000 1.098 143 N HN 0.335 nan 8.380 nan 0.000 0.444 144 L N 0.262 121.518 121.223 0.055 0.000 2.446 144 L HA 0.082 4.378 4.340 -0.075 0.000 0.219 144 L C 0.435 177.330 176.870 0.041 0.000 1.116 144 L CA 0.909 55.776 54.840 0.045 0.000 0.844 144 L CB -0.091 41.991 42.059 0.039 0.000 0.970 144 L HN 0.360 nan 8.230 nan 0.000 0.457 145 K N -0.247 120.177 120.400 0.041 0.000 2.512 145 K HA 0.311 4.586 4.320 -0.075 0.000 0.263 145 K C -0.756 175.867 176.600 0.039 0.000 0.966 145 K CA -0.780 55.529 56.287 0.037 0.000 0.851 145 K CB 2.415 34.933 32.500 0.031 0.000 1.395 145 K HN -0.160 nan 8.250 nan 0.000 0.440 151 Q N 1.772 121.601 119.800 0.048 0.000 2.274 151 Q HA 0.523 4.818 4.340 -0.075 0.000 0.260 151 Q C -2.562 173.476 176.000 0.063 0.000 0.974 151 Q CA -1.877 53.964 55.803 0.063 0.000 0.876 151 Q CB 2.726 31.503 28.738 0.064 0.000 1.297 151 Q HN 0.281 nan 8.270 nan 0.000 0.446 152 P HA 0.007 nan 4.420 nan 0.000 0.277 152 P C 0.019 177.367 177.300 0.080 0.000 1.240 152 P CA -0.117 63.027 63.100 0.073 0.000 0.798 152 P CB 1.709 33.455 31.700 0.076 0.000 0.979 153 S N 1.200 116.928 115.700 0.047 0.000 2.395 153 S HA 0.033 4.458 4.470 -0.075 0.000 0.225 153 S C 0.928 175.542 174.600 0.023 0.000 1.027 153 S CA 0.936 59.155 58.200 0.031 0.000 0.965 153 S CB -0.459 62.751 63.200 0.017 0.000 0.812 153 S HN 0.470 nan 8.310 nan 0.000 0.482 154 V N -0.871 119.036 119.914 -0.012 0.000 3.158 154 V HA 0.685 4.760 4.120 -0.075 0.000 0.311 154 V C -0.273 175.767 176.094 -0.090 0.000 1.181 154 V CA -1.486 60.730 62.300 -0.139 0.000 1.054 154 V CB 1.026 32.530 31.823 -0.532 0.000 1.085 154 V HN 0.252 nan 8.190 nan 0.000 0.446 155 L N 2.496 123.584 121.223 -0.226 0.000 2.615 155 L HA 0.231 4.526 4.340 -0.075 0.000 0.284 155 L C 0.222 176.892 176.870 -0.333 0.000 1.237 155 L CA 1.209 55.701 54.840 -0.580 0.000 0.905 155 L CB -0.185 41.514 42.059 -0.599 0.000 1.149 155 L HN 0.836 nan 8.230 nan 0.000 0.499 156 Q N 3.733 123.338 119.800 -0.325 0.000 2.226 156 Q HA 0.597 4.892 4.340 -0.075 0.000 0.256 156 Q C -1.041 174.859 176.000 -0.167 0.000 0.962 156 Q CA -0.490 55.212 55.803 -0.168 0.000 0.887 156 Q CB 2.275 30.957 28.738 -0.093 0.000 1.282 156 Q HN 0.572 nan 8.270 nan 0.000 0.449 157 V N 1.357 121.208 119.914 -0.104 0.000 2.841 157 V HA 0.776 4.851 4.120 -0.075 0.000 0.310 157 V C -1.568 174.500 176.094 -0.044 0.000 1.090 157 V CA -0.667 61.576 62.300 -0.095 0.000 0.930 157 V CB 2.342 34.094 31.823 -0.118 0.000 1.014 157 V HN 0.521 nan 8.190 nan 0.000 0.425 158 V N 6.160 126.056 119.914 -0.030 0.000 2.891 158 V HA 0.633 4.708 4.120 -0.075 0.000 0.304 158 V C -1.310 174.781 176.094 -0.005 0.000 1.171 158 V CA -0.671 61.636 62.300 0.011 0.000 0.943 158 V CB 2.594 34.447 31.823 0.051 0.000 1.037 158 V HN 0.991 nan 8.190 nan 0.000 0.427 159 N N 6.109 124.822 118.700 0.022 0.000 2.438 159 N HA 0.734 5.429 4.740 -0.075 0.000 0.282 159 N C -1.134 174.382 175.510 0.011 0.000 1.037 159 N CA -0.158 52.885 53.050 -0.011 0.000 0.942 159 N CB 1.875 40.373 38.487 0.019 0.000 1.136 159 N HN 0.611 nan 8.380 nan 0.000 0.481 160 L N 2.410 123.586 121.223 -0.079 0.000 2.422 160 L HA 0.542 4.837 4.340 -0.075 0.000 0.264 160 L C -2.448 174.343 176.870 -0.131 0.000 0.984 160 L CA -1.872 52.870 54.840 -0.163 0.000 0.819 160 L CB 3.193 45.242 42.059 -0.017 0.000 1.330 160 L HN 0.272 nan 8.230 nan 0.000 0.410 161 P HA 0.276 nan 4.420 nan 0.000 0.284 161 P C -0.520 176.757 177.300 -0.039 0.000 1.253 161 P CA -0.291 62.735 63.100 -0.124 0.000 0.800 161 P CB 1.320 32.906 31.700 -0.190 0.000 0.961 162 I N 2.062 122.637 120.570 0.009 0.000 2.634 162 I HA 0.082 4.207 4.170 -0.075 0.000 0.284 162 I C 0.632 176.687 176.117 -0.103 0.000 1.124 162 I CA -0.185 61.080 61.300 -0.057 0.000 1.417 162 I CB 0.671 38.574 38.000 -0.161 0.000 1.396 162 I HN 0.065 nan 8.210 nan 0.000 0.571 163 V N 5.263 125.083 119.914 -0.157 0.000 2.630 163 V HA 0.197 4.272 4.120 -0.075 0.000 0.305 163 V C -0.143 175.833 176.094 -0.197 0.000 1.046 163 V CA -0.892 61.270 62.300 -0.231 0.000 0.934 163 V CB 1.768 33.302 31.823 -0.481 0.000 1.003 163 V HN 0.643 nan 8.190 nan 0.000 0.451 164 E N 2.412 122.513 120.200 -0.165 0.000 2.452 164 E HA 0.089 4.394 4.350 -0.075 0.000 0.261 164 E C 1.103 177.639 176.600 -0.106 0.000 0.987 164 E CA 0.155 56.487 56.400 -0.114 0.000 0.926 164 E CB 0.306 29.956 29.700 -0.083 0.000 0.934 164 E HN 0.391 nan 8.360 nan 0.000 0.452 165 R N 3.458 123.924 120.500 -0.057 0.000 2.113 165 R HA -0.181 4.114 4.340 -0.075 0.000 0.244 165 R C -0.754 175.547 176.300 0.002 0.000 1.142 165 R CA 1.770 57.863 56.100 -0.011 0.000 0.953 165 R CB -1.317 28.994 30.300 0.019 0.000 0.860 165 R HN 0.489 nan 8.270 nan 0.000 0.438 166 P HA -0.128 nan 4.420 nan 0.000 0.215 166 P C 1.408 178.712 177.300 0.007 0.000 1.153 166 P CA 1.102 64.207 63.100 0.009 0.000 0.853 166 P CB 0.042 31.744 31.700 0.002 0.000 0.788 167 V N -0.713 119.177 119.914 -0.041 0.000 2.343 167 V HA -0.277 3.798 4.120 -0.075 0.000 0.247 167 V C 2.529 178.581 176.094 -0.069 0.000 1.051 167 V CA 1.962 64.222 62.300 -0.067 0.000 1.036 167 V CB -1.498 30.224 31.823 -0.169 0.000 0.654 167 V HN 0.210 nan 8.190 nan 0.000 0.451 168 c N -0.178 118.351 118.600 -0.119 0.000 2.413 168 c HA -0.180 4.345 4.570 -0.075 0.000 0.276 168 c C 2.773 177.019 174.090 0.260 0.000 1.236 168 c CA 1.045 57.374 56.329 -0.000 0.000 1.735 168 c CB -1.012 41.474 42.510 -0.040 0.000 2.031 168 c HN 0.527 nan 8.230 nan 0.000 0.474 169 K N 0.553 121.062 120.400 0.182 0.000 2.057 169 K HA -0.150 4.125 4.320 -0.075 0.000 0.207 169 K C 1.336 178.027 176.600 0.151 0.000 1.049 169 K CA 1.592 57.984 56.287 0.175 0.000 0.931 169 K CB -0.343 32.225 32.500 0.113 0.000 0.714 169 K HN 0.458 nan 8.250 nan 0.000 0.440 170 D N 0.038 120.512 120.400 0.123 0.000 2.371 170 D HA -0.071 4.524 4.640 -0.075 0.000 0.221 170 D C 1.609 177.999 176.300 0.150 0.000 0.986 170 D CA 0.776 54.844 54.000 0.112 0.000 0.899 170 D CB 0.091 40.942 40.800 0.086 0.000 0.902 170 D HN 0.191 nan 8.370 nan 0.000 0.530 171 S N -1.764 114.066 115.700 0.217 0.000 2.548 171 S HA 0.077 4.502 4.470 -0.075 0.000 0.215 171 S C 0.915 175.658 174.600 0.238 0.000 0.976 171 S CA -0.109 58.252 58.200 0.269 0.000 0.908 171 S CB 0.578 64.046 63.200 0.448 0.000 0.781 171 S HN 0.076 nan 8.310 nan 0.000 0.519 172 T N -0.230 114.451 114.554 0.212 0.000 2.816 172 T HA 0.497 4.802 4.350 -0.075 0.000 0.299 172 T C -0.052 174.705 174.700 0.095 0.000 1.230 172 T CA -0.774 61.426 62.100 0.167 0.000 1.007 172 T CB 1.680 70.684 68.868 0.226 0.000 1.289 172 T HN 0.085 nan 8.240 nan 0.000 0.508 173 R N 0.687 121.215 120.500 0.047 0.000 2.254 173 R HA 0.299 4.594 4.340 -0.075 0.000 0.195 173 R C 0.673 176.947 176.300 -0.043 0.000 0.957 173 R CA 0.041 56.143 56.100 0.003 0.000 1.024 173 R CB 0.145 30.437 30.300 -0.013 0.000 0.952 173 R HN 0.484 nan 8.270 nan 0.000 0.484 174 I N 2.187 122.708 120.570 -0.081 0.000 2.710 174 I HA -0.041 4.084 4.170 -0.075 0.000 0.286 174 I C 0.798 176.838 176.117 -0.128 0.000 1.181 174 I CA 0.270 61.445 61.300 -0.207 0.000 1.430 174 I CB 0.257 37.958 38.000 -0.498 0.000 1.367 174 I HN 0.073 nan 8.210 nan 0.000 0.577 175 R N 6.531 126.943 120.500 -0.147 0.000 2.351 175 R HA 0.310 4.605 4.340 -0.075 0.000 0.318 175 R C -0.471 175.806 176.300 -0.039 0.000 1.055 175 R CA -0.302 55.753 56.100 -0.076 0.000 0.968 175 R CB 0.202 30.449 30.300 -0.089 0.000 0.974 175 R HN 0.491 nan 8.270 nan 0.000 0.439 176 I N 3.556 124.155 120.570 0.047 0.000 2.532 176 I HA 0.177 4.302 4.170 -0.075 0.000 0.292 176 I C 0.905 177.087 176.117 0.107 0.000 1.014 176 I CA -0.274 61.107 61.300 0.136 0.000 1.340 176 I CB 1.726 39.866 38.000 0.233 0.000 1.422 176 I HN 0.680 nan 8.210 nan 0.000 0.528 177 T N -0.869 113.765 114.554 0.133 0.000 2.910 177 T HA 0.285 4.590 4.350 -0.075 0.000 0.287 177 T C 0.326 175.096 174.700 0.115 0.000 1.050 177 T CA -0.780 61.373 62.100 0.088 0.000 1.011 177 T CB 1.714 70.611 68.868 0.049 0.000 1.195 177 T HN 0.463 nan 8.240 nan 0.000 0.540 178 D N 0.566 121.009 120.400 0.071 0.000 2.371 178 D HA 0.001 4.596 4.640 -0.075 0.000 0.221 178 D C 0.778 177.118 176.300 0.068 0.000 0.986 178 D CA 0.436 54.477 54.000 0.069 0.000 0.899 178 D CB -0.079 40.729 40.800 0.013 0.000 0.902 178 D HN 0.453 nan 8.370 nan 0.000 0.530 179 N N 0.318 119.065 118.700 0.079 0.000 2.313 179 N HA 0.100 4.795 4.740 -0.075 0.000 0.207 179 N C 0.216 175.856 175.510 0.217 0.000 1.141 179 N CA 0.205 53.311 53.050 0.093 0.000 0.830 179 N CB 0.484 38.983 38.487 0.019 0.000 1.008 179 N HN 0.336 nan 8.380 nan 0.000 0.481 180 M N -0.365 119.396 119.600 0.268 0.000 2.569 180 M HA 0.557 4.992 4.480 -0.075 0.000 0.279 180 M C -1.320 175.163 176.300 0.305 0.000 1.253 180 M CA -1.178 54.272 55.300 0.250 0.000 0.867 180 M CB 2.409 35.179 32.600 0.283 0.000 1.727 180 M HN -0.104 nan 8.290 nan 0.000 0.467 181 F N -0.155 119.841 119.950 0.077 0.000 2.645 181 F HA 0.917 5.399 4.527 -0.075 0.000 0.310 181 F C -1.034 174.608 175.800 -0.263 0.000 1.102 181 F CA -1.343 56.604 58.000 -0.088 0.000 0.952 181 F CB 0.931 39.818 39.000 -0.188 0.000 1.326 181 F HN 1.021 nan 8.300 nan 0.000 0.456 182 c N 1.840 120.276 118.600 -0.273 0.000 2.562 182 c HA 1.035 5.561 4.570 -0.075 0.000 0.332 182 c C -0.475 173.493 174.090 -0.204 0.000 1.201 182 c CA -0.018 55.932 56.329 -0.631 0.000 1.803 182 c CB 0.771 42.404 42.510 -1.461 0.000 2.328 182 c HN 1.608 nan 8.230 nan 0.000 0.500 183 A N 1.270 124.046 122.820 -0.073 0.000 2.520 183 A HA 0.723 4.998 4.320 -0.075 0.000 0.298 183 A C -1.463 176.227 177.584 0.177 0.000 1.051 183 A CA -0.498 51.568 52.037 0.048 0.000 0.690 183 A CB 0.596 19.646 19.000 0.083 0.000 1.281 183 A HN 0.917 nan 8.150 nan 0.000 0.402 184 Y N 1.129 121.536 120.300 0.179 0.000 2.326 184 Y HA 0.246 4.751 4.550 -0.076 0.000 0.333 184 Y C 1.538 177.547 175.900 0.181 0.000 1.240 184 Y CA 0.209 58.404 58.100 0.159 0.000 1.365 184 Y CB 1.163 39.672 38.460 0.082 0.000 1.289 184 Y HN 0.746 nan 8.280 nan 0.000 0.548 185 K N 1.246 121.870 120.400 0.374 0.000 2.418 185 K HA 0.011 4.287 4.320 -0.075 0.000 0.195 185 K C 0.033 176.730 176.600 0.161 0.000 1.035 185 K CA 0.161 56.617 56.287 0.283 0.000 1.003 185 K CB 0.000 32.649 32.500 0.248 0.000 0.793 185 K HN 0.600 nan 8.250 nan 0.000 0.494 186 K N 1.333 121.526 120.400 -0.344 0.000 2.315 186 K HA -0.279 3.996 4.320 -0.075 0.000 0.278 186 K C 0.141 176.512 176.600 -0.382 0.000 1.367 186 K CA 1.284 57.265 56.287 -0.510 0.000 1.203 186 K CB -0.184 31.708 32.500 -1.014 0.000 0.726 186 K HN 0.353 nan 8.250 nan 0.000 0.477 187 R N -0.729 119.682 120.500 -0.149 0.000 2.929 187 R HA 0.805 5.100 4.340 -0.075 0.000 0.259 187 R C -0.435 175.995 176.300 0.217 0.000 1.141 187 R CA -0.755 55.416 56.100 0.119 0.000 0.991 187 R CB 1.674 32.005 30.300 0.052 0.000 1.287 187 R HN 0.941 nan 8.270 nan 0.000 0.450 188 G N 0.137 109.046 108.800 0.183 0.000 2.312 188 G HA2 0.324 4.239 3.960 -0.075 0.000 0.347 188 G HA3 0.324 4.239 3.960 -0.075 0.000 0.347 188 G C -2.126 172.859 174.900 0.140 0.000 1.564 188 G CA -0.144 45.049 45.100 0.155 0.000 0.981 188 G HN 0.775 nan 8.290 nan 0.000 0.678 189 D N -0.963 119.507 120.400 0.117 0.000 2.807 189 D HA 0.720 5.315 4.640 -0.075 0.000 0.279 189 D C 0.189 176.557 176.300 0.113 0.000 1.247 189 D CA 0.658 54.731 54.000 0.121 0.000 0.749 189 D CB 1.337 42.187 40.800 0.082 0.000 1.264 189 D HN 1.247 nan 8.370 nan 0.000 0.421 190 A N -0.037 122.855 122.820 0.121 0.000 2.246 190 A HA 0.807 5.082 4.320 -0.075 0.000 0.291 190 A C -0.168 177.463 177.584 0.078 0.000 1.103 190 A CA -0.151 51.949 52.037 0.105 0.000 0.844 190 A CB 0.867 19.934 19.000 0.112 0.000 1.136 190 A HN 0.719 nan 8.150 nan 0.000 0.500 191 c N -1.240 117.409 118.600 0.082 0.000 3.320 191 c HA 0.500 5.025 4.570 -0.075 0.000 0.335 191 c C -0.213 173.933 174.090 0.093 0.000 1.430 191 c CA -0.544 55.832 56.329 0.078 0.000 1.271 191 c CB 0.894 43.446 42.510 0.070 0.000 1.609 191 c HN 1.086 nan 8.230 nan 0.000 0.457 192 E N 0.530 120.785 120.200 0.091 0.000 2.966 192 E HA 0.280 4.585 4.350 -0.075 0.000 0.254 192 E C 1.109 177.777 176.600 0.113 0.000 0.923 192 E CA 1.834 58.295 56.400 0.102 0.000 0.960 192 E CB -0.171 29.578 29.700 0.083 0.000 0.901 192 E HN 1.501 nan 8.360 nan 0.000 0.525 193 G N 4.422 113.301 108.800 0.132 0.000 2.259 193 G HA2 -0.230 3.685 3.960 -0.075 0.000 0.217 193 G HA3 -0.230 3.685 3.960 -0.075 0.000 0.217 193 G C 0.667 175.668 174.900 0.169 0.000 1.001 193 G CA 0.215 45.403 45.100 0.147 0.000 0.627 193 G HN 0.644 nan 8.290 nan 0.000 0.501 194 D N 1.317 121.808 120.400 0.151 0.000 2.323 194 D HA 0.196 4.791 4.640 -0.075 0.000 0.209 194 D C 1.431 177.821 176.300 0.150 0.000 0.973 194 D CA 0.803 54.890 54.000 0.145 0.000 0.874 194 D CB 0.029 40.901 40.800 0.121 0.000 0.930 194 D HN 0.382 nan 8.370 nan 0.000 0.521 195 S N -0.426 115.370 115.700 0.161 0.000 2.561 195 S HA 0.240 4.665 4.470 -0.075 0.000 0.294 195 S C 1.624 176.273 174.600 0.083 0.000 1.294 195 S CA 0.854 59.151 58.200 0.162 0.000 1.055 195 S CB 0.753 64.085 63.200 0.221 0.000 0.819 195 S HN 0.481 nan 8.310 nan 0.000 0.503 196 G N 2.052 110.895 108.800 0.072 0.000 2.234 196 G HA2 -0.213 3.702 3.960 -0.075 0.000 0.260 196 G HA3 -0.213 3.702 3.960 -0.075 0.000 0.260 196 G C 0.464 175.452 174.900 0.146 0.000 0.987 196 G CA 0.078 45.222 45.100 0.074 0.000 0.625 196 G HN 1.164 nan 8.290 nan 0.000 0.532 197 G N 0.884 109.784 108.800 0.167 0.000 2.634 197 G HA2 0.556 4.471 3.960 -0.075 0.000 0.255 197 G HA3 0.556 4.471 3.960 -0.075 0.000 0.255 197 G C -1.897 173.139 174.900 0.226 0.000 1.205 197 G CA -0.098 45.112 45.100 0.184 0.000 0.884 197 G HN 0.399 nan 8.290 nan 0.000 0.549 198 P HA 0.306 nan 4.420 nan 0.000 0.286 198 P C -1.458 176.006 177.300 0.274 0.000 1.261 198 P CA -0.538 62.713 63.100 0.251 0.000 0.821 198 P CB 1.548 33.380 31.700 0.220 0.000 1.013 199 F N 4.594 124.631 119.950 0.146 0.000 2.347 199 F HA 0.394 4.877 4.527 -0.074 0.000 0.366 199 F C -0.519 175.342 175.800 0.102 0.000 1.107 199 F CA -0.666 57.372 58.000 0.062 0.000 1.058 199 F CB 0.810 39.759 39.000 -0.084 0.000 1.236 199 F HN 0.166 nan 8.300 nan 0.000 0.456 200 V N 4.099 123.964 119.914 -0.082 0.000 2.881 200 V HA 0.706 4.782 4.120 -0.075 0.000 0.316 200 V C -0.637 175.513 176.094 0.093 0.000 1.070 200 V CA -0.927 61.434 62.300 0.101 0.000 0.976 200 V CB 2.056 33.994 31.823 0.192 0.000 1.038 200 V HN 0.835 nan 8.190 nan 0.000 0.446 201 M N 2.390 122.121 119.600 0.217 0.000 2.446 201 M HA 0.520 4.955 4.480 -0.075 0.000 0.294 201 M C -0.919 175.328 176.300 -0.088 0.000 1.158 201 M CA -0.543 54.803 55.300 0.077 0.000 0.899 201 M CB 2.756 35.386 32.600 0.051 0.000 1.687 201 M HN 0.798 nan 8.290 nan 0.000 0.455 202 K N 1.410 121.491 120.400 -0.532 0.000 2.264 202 K HA 0.367 4.642 4.320 -0.075 0.000 0.277 202 K C 0.268 176.625 176.600 -0.405 0.000 1.067 202 K CA -0.145 55.598 56.287 -0.907 0.000 0.900 202 K CB 1.461 32.967 32.500 -1.658 0.000 1.124 202 K HN 0.754 nan 8.250 nan 0.000 0.469 203 S N 3.916 119.505 115.700 -0.185 0.000 2.159 203 S HA -0.198 4.227 4.470 -0.075 0.000 0.163 203 S C 0.816 175.337 174.600 -0.131 0.000 1.394 203 S CA 1.398 59.545 58.200 -0.088 0.000 2.434 203 S CB -0.433 62.805 63.200 0.063 0.000 0.341 203 S HN 1.037 nan 8.310 nan 0.000 0.348 204 N N 0.491 119.189 118.700 -0.003 0.000 2.300 204 N HA -0.367 4.328 4.740 -0.075 0.000 0.235 204 N C -0.244 175.263 175.510 -0.005 0.000 1.305 204 N CA 1.103 54.161 53.050 0.013 0.000 0.781 204 N CB -1.694 36.825 38.487 0.052 0.000 1.217 204 N HN 0.647 nan 8.380 nan 0.000 0.603 205 N N -0.951 117.721 118.700 -0.047 0.000 2.708 205 N HA -0.189 4.507 4.740 -0.075 0.000 0.249 205 N C -0.891 174.547 175.510 -0.120 0.000 1.097 205 N CA 1.357 54.346 53.050 -0.102 0.000 0.710 205 N CB -0.635 37.817 38.487 -0.059 0.000 1.032 205 N HN 0.579 nan 8.380 nan 0.000 0.551 206 R N -0.908 119.527 120.500 -0.107 0.000 2.664 206 R HA 0.426 4.722 4.340 -0.075 0.000 0.286 206 R C -0.553 175.586 176.300 -0.268 0.000 0.967 206 R CA -0.661 55.353 56.100 -0.145 0.000 0.933 206 R CB 0.854 31.037 30.300 -0.196 0.000 1.146 206 R HN 0.126 nan 8.270 nan 0.000 0.468 207 W N 1.823 122.983 121.300 -0.234 0.000 2.316 207 W HA 0.264 4.883 4.660 -0.068 0.000 0.311 207 W C -0.441 175.751 176.519 -0.545 0.000 1.217 207 W CA 0.135 57.313 57.345 -0.279 0.000 1.199 207 W CB 0.500 29.772 29.460 -0.312 0.000 1.202 207 W HN 0.394 nan 8.180 nan 0.000 0.528 208 Y N 1.277 121.570 120.300 -0.013 0.000 2.409 208 Y HA 0.213 4.719 4.550 -0.074 0.000 0.343 208 Y C 0.126 176.014 175.900 -0.020 0.000 0.973 208 Y CA -1.324 56.745 58.100 -0.053 0.000 1.064 208 Y CB 1.850 40.291 38.460 -0.032 0.000 1.207 208 Y HN 0.301 nan 8.280 nan 0.000 0.452 209 Q N 3.554 123.416 119.800 0.103 0.000 2.361 209 Q HA 0.207 4.502 4.340 -0.075 0.000 0.250 209 Q C 0.020 176.163 176.000 0.238 0.000 1.023 209 Q CA -0.377 55.506 55.803 0.133 0.000 0.915 209 Q CB 0.616 29.395 28.738 0.069 0.000 1.238 209 Q HN 0.760 nan 8.270 nan 0.000 0.451 210 M N 1.858 121.641 119.600 0.306 0.000 2.486 210 M HA 0.273 4.708 4.480 -0.075 0.000 0.264 210 M C 0.736 177.257 176.300 0.369 0.000 1.125 210 M CA 0.514 55.977 55.300 0.273 0.000 1.144 210 M CB 0.104 32.813 32.600 0.181 0.000 1.353 210 M HN 0.559 nan 8.290 nan 0.000 0.466 211 G N 0.215 109.287 108.800 0.453 0.000 2.725 211 G HA2 0.742 4.658 3.960 -0.075 0.000 0.288 211 G HA3 0.742 4.658 3.960 -0.075 0.000 0.288 211 G C -1.486 173.621 174.900 0.344 0.000 1.399 211 G CA -0.600 44.715 45.100 0.358 0.000 0.859 211 G HN 0.130 nan 8.290 nan 0.000 0.479 212 I N 0.629 121.370 120.570 0.285 0.000 2.466 212 I HA 0.240 4.365 4.170 -0.075 0.000 0.289 212 I C -0.023 176.244 176.117 0.249 0.000 1.026 212 I CA -1.034 60.429 61.300 0.273 0.000 1.078 212 I CB 2.354 40.476 38.000 0.203 0.000 1.249 212 I HN 0.146 nan 8.210 nan 0.000 0.429 213 V N 5.251 125.328 119.914 0.272 0.000 2.506 213 V HA -0.078 3.997 4.120 -0.075 0.000 0.296 213 V C 0.888 177.002 176.094 0.033 0.000 1.004 213 V CA 0.863 63.194 62.300 0.052 0.000 1.150 213 V CB 0.478 32.383 31.823 0.137 0.000 0.911 213 V HN 0.980 nan 8.190 nan 0.000 0.476 214 S N 5.519 121.142 115.700 -0.129 0.000 3.036 214 S HA 0.366 4.791 4.470 -0.075 0.000 0.194 214 S C 0.026 174.723 174.600 0.162 0.000 0.797 214 S CA -0.072 58.207 58.200 0.132 0.000 0.822 214 S CB 0.534 63.822 63.200 0.145 0.000 0.810 214 S HN 0.861 nan 8.310 nan 0.000 0.629 215 W N 0.303 121.548 121.300 -0.092 0.000 3.047 215 W HA 0.705 5.320 4.660 -0.075 0.000 0.341 215 W C -0.455 176.059 176.519 -0.008 0.000 1.225 215 W CA -0.677 56.614 57.345 -0.090 0.000 1.150 215 W CB 0.492 29.869 29.460 -0.137 0.000 1.470 215 W HN 0.608 nan 8.180 nan 0.000 0.578 216 G N 0.296 109.298 108.800 0.337 0.000 2.523 216 G HA2 0.468 4.383 3.960 -0.075 0.000 0.291 216 G HA3 0.468 4.383 3.960 -0.075 0.000 0.291 216 G C -1.967 173.098 174.900 0.276 0.000 1.450 216 G CA -0.856 44.391 45.100 0.245 0.000 0.790 216 G HN 0.515 nan 8.290 nan 0.000 0.496 220 c N 0.697 119.322 118.600 0.042 0.000 3.114 220 c HA 0.789 5.314 4.570 -0.075 0.000 0.215 220 c C 0.278 174.386 174.090 0.031 0.000 1.759 220 c CA -0.519 55.835 56.329 0.041 0.000 1.455 220 c CB -1.546 40.992 42.510 0.047 0.000 2.528 220 c HN 0.590 nan 8.230 nan 0.000 0.511 221 R N 0.231 120.718 120.500 -0.021 0.000 2.833 221 R HA 0.166 4.461 4.340 -0.075 0.000 0.259 221 R C -2.105 174.153 176.300 -0.069 0.000 1.047 221 R CA -0.731 55.353 56.100 -0.027 0.000 0.916 221 R CB 0.763 31.056 30.300 -0.011 0.000 1.259 221 R HN 0.164 nan 8.270 nan 0.000 0.482 222 D N 0.564 120.934 120.400 -0.049 0.000 2.455 222 D HA 0.241 4.836 4.640 -0.075 0.000 0.241 222 D C 1.408 177.655 176.300 -0.088 0.000 1.138 222 D CA 2.027 55.989 54.000 -0.063 0.000 0.877 222 D CB 0.975 41.762 40.800 -0.021 0.000 1.187 222 D HN 0.761 nan 8.370 nan 0.000 0.451 223 G N 1.444 110.155 108.800 -0.149 0.000 2.179 223 G HA2 -0.252 3.663 3.960 -0.075 0.000 0.260 223 G HA3 -0.252 3.663 3.960 -0.075 0.000 0.260 223 G C 0.432 175.205 174.900 -0.211 0.000 0.977 223 G CA 0.230 45.264 45.100 -0.110 0.000 0.641 223 G HN 0.421 nan 8.290 nan 0.000 0.533 224 K N -0.502 119.679 120.400 -0.365 0.000 2.221 224 K HA 0.779 5.054 4.320 -0.075 0.000 0.243 224 K C -0.853 175.375 176.600 -0.621 0.000 0.968 224 K CA -0.596 55.538 56.287 -0.255 0.000 0.846 224 K CB 1.572 34.037 32.500 -0.058 0.000 1.141 224 K HN 0.225 nan 8.250 nan 0.000 0.434 225 Y N -1.614 118.719 120.300 0.055 0.000 2.562 225 Y HA 0.400 4.905 4.550 -0.075 0.000 0.345 225 Y C 0.678 176.494 175.900 -0.139 0.000 1.045 225 Y CA -1.144 56.914 58.100 -0.070 0.000 1.028 225 Y CB 1.948 40.282 38.460 -0.211 0.000 1.297 225 Y HN 0.686 nan 8.280 nan 0.000 0.463 226 G N 1.054 109.841 108.800 -0.021 0.000 2.444 226 G HA2 0.477 4.392 3.960 -0.075 0.000 0.268 226 G HA3 0.477 4.392 3.960 -0.075 0.000 0.268 226 G C -1.512 173.055 174.900 -0.555 0.000 1.203 226 G CA -0.149 44.832 45.100 -0.200 0.000 0.835 226 G HN 0.319 nan 8.290 nan 0.000 0.543 227 F N 0.353 119.752 119.950 -0.918 0.000 2.469 227 F HA 0.531 5.013 4.527 -0.075 0.000 0.332 227 F C -0.492 174.649 175.800 -1.099 0.000 1.103 227 F CA -0.492 56.897 58.000 -1.019 0.000 0.979 227 F CB 2.047 40.036 39.000 -1.686 0.000 1.137 227 F HN 0.321 nan 8.300 nan 0.000 0.463 228 Y N 0.133 120.028 120.300 -0.675 0.000 2.446 228 Y HA 0.419 4.923 4.550 -0.076 0.000 0.345 228 Y C 0.273 175.878 175.900 -0.491 0.000 0.984 228 Y CA -1.426 56.274 58.100 -0.666 0.000 1.058 228 Y CB 1.564 39.317 38.460 -1.179 0.000 1.220 228 Y HN 0.416 nan 8.280 nan 0.000 0.455 229 T N 2.723 117.255 114.554 -0.037 0.000 2.888 229 T HA -0.051 4.254 4.350 -0.075 0.000 0.301 229 T C -0.141 174.666 174.700 0.179 0.000 1.001 229 T CA -0.064 62.095 62.100 0.099 0.000 1.147 229 T CB -0.191 68.766 68.868 0.147 0.000 0.931 229 T HN 0.464 nan 8.240 nan 0.000 0.541 230 H N 4.600 123.771 119.070 0.168 0.000 3.157 230 H HA 0.148 4.659 4.556 -0.075 0.000 0.260 230 H C 1.064 176.535 175.328 0.238 0.000 1.232 230 H CA -0.628 55.604 56.048 0.307 0.000 1.488 230 H CB -0.207 29.721 29.762 0.277 0.000 1.548 230 H HN 0.400 nan 8.280 nan 0.000 0.487 231 V N 5.949 126.129 119.914 0.443 0.000 2.282 231 V HA -0.322 3.753 4.120 -0.075 0.000 0.249 231 V C 2.251 178.568 176.094 0.372 0.000 1.057 231 V CA 2.097 64.614 62.300 0.362 0.000 1.032 231 V CB -0.948 31.061 31.823 0.309 0.000 0.645 231 V HN 0.621 nan 8.190 nan 0.000 0.447 232 F N 1.297 121.468 119.950 0.370 0.000 2.126 232 F HA -0.161 4.321 4.527 -0.076 0.000 0.299 232 F C 2.561 178.452 175.800 0.151 0.000 1.096 232 F CA 1.610 59.760 58.000 0.250 0.000 1.255 232 F CB -0.373 38.777 39.000 0.250 0.000 0.997 232 F HN -0.037 nan 8.300 nan 0.000 0.479 233 R N 0.441 120.822 120.500 -0.199 0.000 2.159 233 R HA -0.062 4.233 4.340 -0.075 0.000 0.237 233 R C 1.743 177.907 176.300 -0.227 0.000 1.131 233 R CA 1.220 57.071 56.100 -0.414 0.000 0.982 233 R CB -0.734 29.312 30.300 -0.422 0.000 0.868 233 R HN 0.394 nan 8.270 nan 0.000 0.453 234 L N -0.031 121.166 121.223 -0.044 0.000 2.769 234 L HA 0.187 4.482 4.340 -0.075 0.000 0.240 234 L C 1.986 178.960 176.870 0.174 0.000 1.163 234 L CA -0.109 54.799 54.840 0.112 0.000 0.962 234 L CB 0.083 42.254 42.059 0.187 0.000 1.258 234 L HN -0.026 nan 8.230 nan 0.000 0.513 235 K N 1.752 122.157 120.400 0.007 0.000 2.147 235 K HA -0.169 4.106 4.320 -0.075 0.000 0.205 235 K C 2.028 178.637 176.600 0.014 0.000 1.049 235 K CA 1.285 57.591 56.287 0.031 0.000 0.936 235 K CB 0.219 32.726 32.500 0.012 0.000 0.722 235 K HN 0.394 nan 8.250 nan 0.000 0.446 236 K N -0.665 119.729 120.400 -0.010 0.000 2.032 236 K HA -0.219 4.057 4.320 -0.075 0.000 0.209 236 K C 2.022 178.658 176.600 0.059 0.000 1.048 236 K CA 1.633 57.926 56.287 0.010 0.000 0.927 236 K CB -0.769 31.736 32.500 0.008 0.000 0.712 236 K HN 0.264 nan 8.250 nan 0.000 0.441 237 W N 2.436 123.722 121.300 -0.024 0.000 2.358 237 W HA -0.027 4.587 4.660 -0.076 0.000 0.303 237 W C 1.706 178.187 176.519 -0.062 0.000 1.208 237 W CA 1.162 58.485 57.345 -0.036 0.000 1.274 237 W CB -0.149 29.319 29.460 0.012 0.000 1.138 237 W HN -0.057 nan 8.180 nan 0.000 0.515 238 I N 0.746 121.225 120.570 -0.153 0.000 2.163 238 I HA -0.399 3.727 4.170 -0.075 0.000 0.243 238 I C 2.559 178.387 176.117 -0.481 0.000 1.085 238 I CA 1.900 62.938 61.300 -0.437 0.000 1.347 238 I CB -0.863 37.069 38.000 -0.113 0.000 1.044 238 I HN 0.118 nan 8.210 nan 0.000 0.408 239 Q N 0.635 120.268 119.800 -0.278 0.000 2.061 239 Q HA -0.280 4.016 4.340 -0.075 0.000 0.204 239 Q C 2.251 178.075 176.000 -0.293 0.000 0.984 239 Q CA 1.675 57.330 55.803 -0.246 0.000 0.846 239 Q CB -0.269 28.392 28.738 -0.129 0.000 0.902 239 Q HN 0.414 nan 8.270 nan 0.000 0.421 240 K N 0.552 120.782 120.400 -0.282 0.000 2.032 240 K HA -0.181 4.094 4.320 -0.075 0.000 0.209 240 K C 2.016 178.412 176.600 -0.340 0.000 1.048 240 K CA 1.493 57.626 56.287 -0.257 0.000 0.927 240 K CB -0.044 32.344 32.500 -0.187 0.000 0.712 240 K HN 0.021 nan 8.250 nan 0.000 0.441 241 V N 1.433 121.016 119.914 -0.552 0.000 2.343 241 V HA -0.257 3.818 4.120 -0.075 0.000 0.247 241 V C 2.275 178.060 176.094 -0.516 0.000 1.051 241 V CA 1.772 63.746 62.300 -0.543 0.000 1.036 241 V CB -0.331 30.895 31.823 -0.995 0.000 0.654 241 V HN 0.334 nan 8.190 nan 0.000 0.451 242 I N 1.470 121.600 120.570 -0.732 0.000 2.142 242 I HA -0.245 3.880 4.170 -0.075 0.000 0.240 242 I C 2.254 178.191 176.117 -0.300 0.000 1.078 242 I CA 2.192 63.036 61.300 -0.761 0.000 1.343 242 I CB -0.628 36.887 38.000 -0.808 0.000 1.046 242 I HN 0.528 nan 8.210 nan 0.000 0.405 243 D N -0.270 119.981 120.400 -0.248 0.000 2.348 243 D HA -0.223 4.372 4.640 -0.075 0.000 0.216 243 D C 1.915 178.128 176.300 -0.145 0.000 0.970 243 D CA 0.613 54.525 54.000 -0.146 0.000 0.889 243 D CB -0.254 40.469 40.800 -0.129 0.000 0.912 243 D HN 0.438 nan 8.370 nan 0.000 0.524 244 Q N -1.360 118.312 119.800 -0.214 0.000 2.324 244 Q HA 0.082 4.378 4.340 -0.075 0.000 0.207 244 Q C 0.910 176.652 176.000 -0.429 0.000 0.928 244 Q CA 0.470 56.060 55.803 -0.354 0.000 0.890 244 Q CB 0.107 28.539 28.738 -0.509 0.000 1.001 244 Q HN 0.350 nan 8.270 nan 0.000 0.517 245 F N -0.479 119.455 119.950 -0.027 0.000 2.514 245 F HA 0.327 4.809 4.527 -0.074 0.000 0.281 245 F C 1.392 177.325 175.800 0.221 0.000 1.060 245 F CA 0.218 58.280 58.000 0.104 0.000 1.397 245 F CB 0.059 39.122 39.000 0.105 0.000 1.129 245 F HN 0.048 nan 8.300 nan 0.000 0.620 246 G N 0.000 109.140 108.800 0.567 0.000 5.446 246 G HA2 0.000 3.915 3.960 -0.075 0.000 0.244 246 G HA3 0.000 3.915 3.960 -0.075 0.000 0.244 246 G CA 0.000 45.447 45.100 0.578 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925