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 3c1k_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 0.000 174.075 174.090 -0.025 0.000 1.270 1 c CA 0.000 56.263 56.329 -0.110 0.000 1.963 1 c CB 0.000 42.417 42.510 -0.156 0.000 2.134 2 G N 1.264 110.087 108.800 0.039 0.000 2.189 2 G HA2 -0.214 3.701 3.960 -0.075 0.000 0.267 2 G HA3 -0.214 3.701 3.960 -0.075 0.000 0.267 2 G C -0.253 174.854 174.900 0.345 0.000 0.975 2 G CA 0.734 45.892 45.100 0.096 0.000 0.644 2 G HN 1.378 nan 8.290 nan 0.000 0.537 3 L N 1.141 122.571 121.223 0.345 0.000 2.277 3 L HA 0.462 4.757 4.340 -0.075 0.000 0.284 3 L C 0.853 177.801 176.870 0.130 0.000 1.028 3 L CA -0.849 54.139 54.840 0.247 0.000 0.835 3 L CB 1.127 43.275 42.059 0.148 0.000 1.215 3 L HN 0.082 nan 8.230 nan 0.000 0.425 4 R N 4.074 124.689 120.500 0.192 0.000 2.316 4 R HA 0.133 4.428 4.340 -0.075 0.000 0.314 4 R C -1.564 174.691 176.300 -0.075 0.000 1.069 4 R CA -1.553 54.571 56.100 0.040 0.000 0.959 4 R CB 0.662 31.048 30.300 0.143 0.000 0.987 4 R HN 0.311 nan 8.270 nan 0.000 0.446 5 P HA -0.204 nan 4.420 nan 0.000 0.216 5 P C 0.625 177.803 177.300 -0.203 0.000 1.154 5 P CA 1.421 64.378 63.100 -0.237 0.000 0.865 5 P CB 0.205 31.735 31.700 -0.284 0.000 0.789 6 L N -4.153 116.933 121.223 -0.229 0.000 2.591 6 L HA 0.103 4.398 4.340 -0.075 0.000 0.228 6 L C 1.229 177.669 176.870 -0.717 0.000 1.133 6 L CA 0.425 55.005 54.840 -0.434 0.000 0.880 6 L CB -0.241 41.515 42.059 -0.505 0.000 1.033 6 L HN -0.017 nan 8.230 nan 0.000 0.450 7 F N -0.800 119.113 119.950 -0.061 0.000 1.996 7 F HA 0.116 4.595 4.527 -0.079 0.000 0.222 7 F C 2.124 177.937 175.800 0.022 0.000 1.203 7 F CA -0.289 57.708 58.000 -0.005 0.000 1.296 7 F CB -0.146 38.871 39.000 0.029 0.000 1.782 7 F HN -0.301 nan 8.300 nan 0.000 0.334 8 E N 1.107 121.474 120.200 0.278 0.000 2.097 8 E HA -0.192 4.113 4.350 -0.075 0.000 0.196 8 E C 1.644 178.292 176.600 0.080 0.000 1.000 8 E CA 1.569 58.073 56.400 0.173 0.000 0.804 8 E CB -0.258 29.555 29.700 0.189 0.000 0.740 8 E HN 0.259 nan 8.360 nan 0.000 0.454 9 K N 0.064 120.487 120.400 0.039 0.000 2.442 9 K HA -0.045 4.229 4.320 -0.075 0.000 0.198 9 K C 1.289 177.873 176.600 -0.026 0.000 1.042 9 K CA 0.796 57.077 56.287 -0.009 0.000 0.958 9 K CB 0.125 32.593 32.500 -0.053 0.000 0.766 9 K HN 0.019 nan 8.250 nan 0.000 0.474 10 K N -0.440 119.940 120.400 -0.033 0.000 2.402 10 K HA 0.088 4.363 4.320 -0.075 0.000 0.204 10 K C 0.088 176.677 176.600 -0.019 0.000 1.056 10 K CA 0.027 56.284 56.287 -0.050 0.000 1.069 10 K CB 1.051 33.488 32.500 -0.106 0.000 0.888 10 K HN -0.104 nan 8.250 nan 0.000 0.546 11 S N 1.090 116.800 115.700 0.017 0.000 3.812 11 S HA -0.122 4.303 4.470 -0.075 0.000 0.341 11 S C -0.433 174.198 174.600 0.052 0.000 1.057 11 S CA 0.175 58.398 58.200 0.039 0.000 1.015 11 S CB -1.370 61.842 63.200 0.020 0.000 0.893 11 S HN 0.245 nan 8.310 nan 0.000 0.476 12 L N 1.460 122.733 121.223 0.083 0.000 2.341 12 L HA 0.601 4.896 4.340 -0.075 0.000 0.278 12 L C 0.780 177.827 176.870 0.294 0.000 1.005 12 L CA -0.786 54.125 54.840 0.119 0.000 0.818 12 L CB 1.488 43.550 42.059 0.004 0.000 1.259 12 L HN 0.298 nan 8.230 nan 0.000 0.418 13 E N 1.873 122.213 120.200 0.234 0.000 3.188 13 E HA 0.624 4.929 4.350 -0.075 0.000 0.262 13 E C -0.191 176.561 176.600 0.252 0.000 1.341 13 E CA -0.362 56.171 56.400 0.222 0.000 1.140 13 E CB 1.209 30.981 29.700 0.120 0.000 1.306 13 E HN 0.442 nan 8.360 nan 0.000 0.694 17 V N 5.878 125.822 119.914 0.050 0.000 2.427 17 V HA 0.466 4.541 4.120 -0.075 0.000 0.286 17 V C 0.699 176.822 176.094 0.047 0.000 1.034 17 V CA -0.253 62.074 62.300 0.045 0.000 0.893 17 V CB 1.438 33.288 31.823 0.045 0.000 0.982 17 V HN 0.867 nan 8.190 nan 0.000 0.452 18 E N 1.449 121.670 120.200 0.035 0.000 2.791 18 E HA -0.177 4.128 4.350 -0.075 0.000 0.271 18 E C 0.518 177.138 176.600 0.033 0.000 1.044 18 E CA 1.056 57.474 56.400 0.031 0.000 0.814 18 E CB -1.308 28.412 29.700 0.035 0.000 1.400 18 E HN 0.975 nan 8.360 nan 0.000 0.423 19 G N -0.083 108.733 108.800 0.028 0.000 2.671 19 G HA2 0.679 4.594 3.960 -0.075 0.000 0.275 19 G HA3 0.679 4.594 3.960 -0.075 0.000 0.275 19 G C 0.028 174.932 174.900 0.007 0.000 1.368 19 G CA 0.321 45.433 45.100 0.019 0.000 1.044 19 G HN 0.290 nan 8.290 nan 0.000 0.543 20 S N -1.274 114.424 115.700 -0.004 0.000 2.704 20 S HA 0.539 4.964 4.470 -0.075 0.000 0.296 20 S C -1.367 173.223 174.600 -0.018 0.000 1.138 20 S CA -0.843 57.354 58.200 -0.005 0.000 0.875 20 S CB 1.979 65.179 63.200 0.000 0.000 1.151 20 S HN 0.356 nan 8.310 nan 0.000 0.500 21 D N 1.530 121.927 120.400 -0.004 0.000 2.424 21 D HA 0.535 5.130 4.640 -0.075 0.000 0.244 21 D C 0.453 176.756 176.300 0.005 0.000 1.134 21 D CA 0.309 54.308 54.000 -0.002 0.000 0.881 21 D CB 0.988 41.810 40.800 0.037 0.000 1.191 21 D HN 0.836 nan 8.370 nan 0.000 0.445 22 A N 2.619 125.433 122.820 -0.010 0.000 2.332 22 A HA 0.253 4.528 4.320 -0.075 0.000 0.258 22 A C 0.471 178.141 177.584 0.144 0.000 1.087 22 A CA -0.387 51.655 52.037 0.008 0.000 0.802 22 A CB 0.383 19.343 19.000 -0.067 0.000 1.042 22 A HN 0.546 nan 8.150 nan 0.000 0.489 23 E N 0.338 120.587 120.200 0.081 0.000 2.314 23 E HA 0.321 4.625 4.350 -0.075 0.000 0.262 23 E C -0.380 176.288 176.600 0.113 0.000 1.093 23 E CA -0.717 55.749 56.400 0.110 0.000 0.908 23 E CB 0.775 30.564 29.700 0.147 0.000 1.091 23 E HN 0.466 nan 8.360 nan 0.000 0.425 24 I N 1.508 122.097 120.570 0.031 0.000 2.588 24 I HA 0.021 4.146 4.170 -0.075 0.000 0.283 24 I C 1.516 177.732 176.117 0.166 0.000 1.119 24 I CA 0.884 62.181 61.300 -0.004 0.000 1.419 24 I CB -0.044 37.906 38.000 -0.083 0.000 1.394 24 I HN 0.941 nan 8.210 nan 0.000 0.562 25 G N 5.206 114.115 108.800 0.182 0.000 2.189 25 G HA2 -0.366 3.549 3.960 -0.075 0.000 0.267 25 G HA3 -0.366 3.549 3.960 -0.075 0.000 0.267 25 G C 1.060 176.015 174.900 0.091 0.000 0.975 25 G CA 0.735 45.916 45.100 0.136 0.000 0.644 25 G HN 0.630 nan 8.290 nan 0.000 0.537 26 M N 0.277 119.888 119.600 0.018 0.000 2.159 26 M HA 0.050 4.485 4.480 -0.075 0.000 0.263 26 M C 0.705 176.635 176.300 -0.615 0.000 1.063 26 M CA 2.124 57.221 55.300 -0.338 0.000 1.110 26 M CB 0.086 32.497 32.600 -0.315 0.000 1.374 26 M HN 0.232 nan 8.290 nan 0.000 0.411 27 S N 0.886 116.205 115.700 -0.634 0.000 2.112 27 S HA 0.293 4.717 4.470 -0.075 0.000 0.151 27 S C -1.998 171.940 174.600 -1.103 0.000 1.723 27 S CA -1.027 56.502 58.200 -1.118 0.000 1.263 27 S CB 0.940 63.753 63.200 -0.645 0.000 1.194 27 S HN 0.315 nan 8.310 nan 0.000 0.419 28 P HA -0.016 nan 4.420 nan 0.000 0.239 28 P C 0.317 177.447 177.300 -0.283 0.000 1.184 28 P CA 0.505 63.304 63.100 -0.502 0.000 0.760 28 P CB -0.292 31.221 31.700 -0.311 0.000 0.884 29 W N -1.311 119.995 121.300 0.011 0.000 3.107 29 W HA 0.420 5.040 4.660 -0.067 0.000 0.293 29 W C 0.625 177.177 176.519 0.056 0.000 1.239 29 W CA -0.568 56.789 57.345 0.021 0.000 1.653 29 W CB -1.349 28.106 29.460 -0.008 0.000 1.068 29 W HN -0.189 nan 8.180 nan 0.000 0.615 30 Q N 2.420 122.243 119.800 0.038 0.000 2.274 30 Q HA 0.283 4.578 4.340 -0.075 0.000 0.280 30 Q C -0.694 175.443 176.000 0.227 0.000 1.047 30 Q CA 0.371 56.247 55.803 0.121 0.000 0.907 30 Q CB 0.809 29.490 28.738 -0.094 0.000 1.171 30 Q HN 0.117 nan 8.270 nan 0.000 0.381 31 V N 5.526 125.611 119.914 0.286 0.000 2.864 31 V HA 0.498 4.572 4.120 -0.075 0.000 0.314 31 V C -0.355 175.969 176.094 0.384 0.000 1.073 31 V CA -0.929 61.550 62.300 0.299 0.000 0.956 31 V CB 1.989 33.953 31.823 0.234 0.000 1.023 31 V HN 0.945 nan 8.190 nan 0.000 0.435 32 M N 4.353 124.129 119.600 0.293 0.000 2.294 32 M HA 0.577 5.012 4.480 -0.075 0.000 0.335 32 M C -1.742 174.660 176.300 0.171 0.000 1.079 32 M CA -0.573 54.863 55.300 0.226 0.000 0.982 32 M CB 1.335 33.876 32.600 -0.100 0.000 1.651 32 M HN 0.529 nan 8.290 nan 0.000 0.437 33 L N 5.358 126.689 121.223 0.180 0.000 2.265 33 L HA 0.457 4.751 4.340 -0.075 0.000 0.288 33 L C -1.301 175.680 176.870 0.184 0.000 1.058 33 L CA -0.350 54.581 54.840 0.153 0.000 0.809 33 L CB 1.012 43.135 42.059 0.107 0.000 1.179 33 L HN 0.657 nan 8.230 nan 0.000 0.429 34 F N 4.430 124.379 119.950 -0.002 0.000 2.477 34 F HA 0.474 4.968 4.527 -0.055 0.000 0.335 34 F C 0.350 176.140 175.800 -0.016 0.000 1.130 34 F CA -0.609 57.379 58.000 -0.020 0.000 0.948 34 F CB 1.235 40.214 39.000 -0.036 0.000 1.154 34 F HN 0.408 nan 8.300 nan 0.000 0.439 35 R N 1.886 122.054 120.500 -0.554 0.000 2.650 35 R HA 0.421 4.716 4.340 -0.075 0.000 0.232 35 R C -0.245 175.728 176.300 -0.545 0.000 1.247 35 R CA -0.456 55.398 56.100 -0.411 0.000 1.061 35 R CB 0.494 30.603 30.300 -0.318 0.000 1.279 35 R HN 0.663 nan 8.270 nan 0.000 0.549 36 S N 2.637 118.263 115.700 -0.123 0.000 2.507 36 S HA 0.086 4.511 4.470 -0.075 0.000 0.299 36 S C -1.824 172.718 174.600 -0.097 0.000 1.214 36 S CA -0.948 57.196 58.200 -0.094 0.000 1.137 36 S CB 0.182 63.347 63.200 -0.057 0.000 1.009 36 S HN 0.385 nan 8.310 nan 0.000 0.512 37 P HA 0.130 nan 4.420 nan 0.000 0.274 37 P C -0.762 176.413 177.300 -0.209 0.000 1.256 37 P CA -0.614 62.419 63.100 -0.112 0.000 0.795 37 P CB 0.544 32.194 31.700 -0.084 0.000 1.038 38 Q N 1.349 121.036 119.800 -0.189 0.000 2.324 38 Q HA 0.141 4.436 4.340 -0.075 0.000 0.257 38 Q C 0.289 176.052 176.000 -0.395 0.000 1.080 38 Q CA 0.493 56.081 55.803 -0.358 0.000 0.907 38 Q CB 0.312 29.107 28.738 0.095 0.000 1.274 38 Q HN 0.556 nan 8.270 nan 0.000 0.434 39 E N 1.035 120.793 120.200 -0.736 0.000 2.412 39 E HA 0.395 4.700 4.350 -0.075 0.000 0.279 39 E C -1.316 175.098 176.600 -0.310 0.000 0.984 39 E CA -1.071 55.128 56.400 -0.336 0.000 0.788 39 E CB 0.981 30.572 29.700 -0.181 0.000 1.277 39 E HN 0.249 nan 8.360 nan 0.000 0.455 40 L N 2.703 123.909 121.223 -0.028 0.000 2.410 40 L HA 0.202 4.497 4.340 -0.075 0.000 0.273 40 L C -0.279 176.602 176.870 0.018 0.000 1.144 40 L CA 0.170 55.048 54.840 0.062 0.000 0.863 40 L CB 0.291 42.408 42.059 0.097 0.000 1.140 40 L HN 0.819 nan 8.230 nan 0.000 0.463 41 L N 3.722 124.961 121.223 0.027 0.000 2.276 41 L HA 0.233 4.528 4.340 -0.075 0.000 0.194 41 L C 0.435 177.339 176.870 0.056 0.000 1.099 41 L CA 0.285 55.136 54.840 0.018 0.000 0.800 41 L CB 0.015 42.072 42.059 -0.003 0.000 0.994 41 L HN 0.619 nan 8.230 nan 0.000 0.475 42 c N -1.925 116.728 118.600 0.088 0.000 3.314 42 c HA 0.630 5.154 4.570 -0.075 0.000 0.344 42 c C 0.383 174.580 174.090 0.179 0.000 1.461 42 c CA -0.940 55.453 56.329 0.106 0.000 1.249 42 c CB 1.007 43.538 42.510 0.035 0.000 1.632 42 c HN 0.476 nan 8.230 nan 0.000 0.452 43 G N -0.186 108.725 108.800 0.186 0.000 2.531 43 G HA2 0.872 4.787 3.960 -0.075 0.000 0.313 43 G HA3 0.872 4.787 3.960 -0.075 0.000 0.313 43 G C -0.622 174.394 174.900 0.193 0.000 1.238 43 G CA 0.429 45.672 45.100 0.238 0.000 0.994 43 G HN 1.678 nan 8.290 nan 0.000 0.493 44 A N -1.211 121.737 122.820 0.214 0.000 2.438 44 A HA 0.830 5.105 4.320 -0.075 0.000 0.301 44 A C -0.506 177.214 177.584 0.226 0.000 1.101 44 A CA 0.245 52.402 52.037 0.200 0.000 0.621 44 A CB 0.843 19.957 19.000 0.189 0.000 1.350 44 A HN 2.232 nan 8.150 nan 0.000 0.496 45 S N -0.793 115.043 115.700 0.227 0.000 2.541 45 S HA 0.673 5.098 4.470 -0.075 0.000 0.271 45 S C -1.429 173.315 174.600 0.239 0.000 1.133 45 S CA -0.517 57.834 58.200 0.251 0.000 0.876 45 S CB 1.368 64.704 63.200 0.227 0.000 1.105 45 S HN 1.860 nan 8.310 nan 0.000 0.470 46 L N 3.476 124.853 121.223 0.257 0.000 2.265 46 L HA 0.573 4.868 4.340 -0.075 0.000 0.288 46 L C 0.691 177.666 176.870 0.175 0.000 1.058 46 L CA -0.437 54.538 54.840 0.225 0.000 0.809 46 L CB 0.734 42.922 42.059 0.216 0.000 1.179 46 L HN 0.867 nan 8.230 nan 0.000 0.429 47 I N 0.920 121.598 120.570 0.180 0.000 4.070 47 I HA 0.386 4.511 4.170 -0.075 0.000 0.328 47 I C 0.385 176.576 176.117 0.123 0.000 1.298 47 I CA 0.252 61.623 61.300 0.120 0.000 1.173 47 I CB 0.090 38.162 38.000 0.119 0.000 1.051 47 I HN 0.603 nan 8.210 nan 0.000 0.409 48 S N 0.684 116.511 115.700 0.212 0.000 2.683 48 S HA 0.161 4.586 4.470 -0.075 0.000 0.269 48 S C -0.133 174.702 174.600 0.391 0.000 1.165 48 S CA 0.003 58.368 58.200 0.276 0.000 0.840 48 S CB 0.919 64.305 63.200 0.309 0.000 1.169 48 S HN 0.263 nan 8.310 nan 0.000 0.490 49 D N -0.072 120.613 120.400 0.475 0.000 2.348 49 D HA 0.021 4.615 4.640 -0.075 0.000 0.216 49 D C 1.217 177.619 176.300 0.170 0.000 0.970 49 D CA 0.703 54.913 54.000 0.350 0.000 0.889 49 D CB -0.169 40.651 40.800 0.034 0.000 0.912 49 D HN 0.467 nan 8.370 nan 0.000 0.524 50 R N -1.847 118.747 120.500 0.156 0.000 2.487 50 R HA 0.258 4.553 4.340 -0.075 0.000 0.272 50 R C -0.923 175.238 176.300 -0.232 0.000 0.928 50 R CA -0.232 55.830 56.100 -0.063 0.000 1.077 50 R CB 0.405 30.624 30.300 -0.135 0.000 1.265 50 R HN 0.013 nan 8.270 nan 0.000 0.537 51 W N -0.348 121.026 121.300 0.125 0.000 2.736 51 W HA 0.607 5.222 4.660 -0.075 0.000 0.335 51 W C -0.993 175.604 176.519 0.130 0.000 1.059 51 W CA -0.797 56.620 57.345 0.121 0.000 1.226 51 W CB 1.947 31.467 29.460 0.101 0.000 1.416 51 W HN -0.404 nan 8.180 nan 0.000 0.505 52 V N 4.129 124.281 119.914 0.396 0.000 2.709 52 V HA 0.449 4.523 4.120 -0.075 0.000 0.308 52 V C -1.048 175.230 176.094 0.307 0.000 1.062 52 V CA -1.053 61.424 62.300 0.294 0.000 0.901 52 V CB 1.685 33.637 31.823 0.215 0.000 1.003 52 V HN 0.369 nan 8.190 nan 0.000 0.425 53 L N 3.964 125.343 121.223 0.261 0.000 2.317 53 L HA 0.910 5.205 4.340 -0.075 0.000 0.281 53 L C -0.044 176.955 176.870 0.215 0.000 1.024 53 L CA 0.864 55.854 54.840 0.249 0.000 0.810 53 L CB 1.930 44.124 42.059 0.225 0.000 1.240 53 L HN 0.867 nan 8.230 nan 0.000 0.427 54 T N 2.750 117.424 114.554 0.200 0.000 2.671 54 T HA 0.787 5.092 4.350 -0.075 0.000 0.300 54 T C -1.411 173.354 174.700 0.109 0.000 1.238 54 T CA -0.089 62.098 62.100 0.145 0.000 1.020 54 T CB 1.210 70.146 68.868 0.113 0.000 1.503 54 T HN 0.859 nan 8.240 nan 0.000 0.497 55 A N 0.864 123.706 122.820 0.037 0.000 2.328 55 A HA 0.686 4.961 4.320 -0.075 0.000 0.284 55 A C 1.476 178.995 177.584 -0.109 0.000 1.160 55 A CA 0.259 52.295 52.037 -0.003 0.000 0.818 55 A CB 0.179 19.164 19.000 -0.025 0.000 1.087 55 A HN 1.200 nan 8.150 nan 0.000 0.504 56 A N 1.735 124.455 122.820 -0.168 0.000 2.024 56 A HA -0.171 4.103 4.320 -0.075 0.000 0.220 56 A C 1.771 179.171 177.584 -0.307 0.000 1.164 56 A CA 1.753 53.568 52.037 -0.371 0.000 0.643 56 A CB -0.951 17.524 19.000 -0.876 0.000 0.806 56 A HN 1.095 nan 8.150 nan 0.000 0.451 57 H N -1.845 117.127 119.070 -0.164 0.000 2.545 57 H HA -0.073 4.439 4.556 -0.075 0.000 0.282 57 H C 1.761 177.113 175.328 0.040 0.000 1.020 57 H CA 1.342 57.422 56.048 0.054 0.000 1.243 57 H CB -0.793 29.072 29.762 0.171 0.000 1.377 57 H HN 0.427 nan 8.280 nan 0.000 0.581 58 c N 1.163 119.588 118.600 -0.291 0.000 2.446 58 c HA 0.166 4.691 4.570 -0.075 0.000 0.279 58 c C 1.596 175.646 174.090 -0.066 0.000 1.366 58 c CA -0.041 56.172 56.329 -0.193 0.000 1.763 58 c CB -0.659 41.742 42.510 -0.182 0.000 1.929 58 c HN 0.349 nan 8.230 nan 0.000 0.509 59 L N 0.065 121.257 121.223 -0.052 0.000 2.331 59 L HA 0.480 4.775 4.340 -0.075 0.000 0.268 59 L C 0.608 177.468 176.870 -0.017 0.000 1.015 59 L CA -0.153 54.670 54.840 -0.028 0.000 0.807 59 L CB 1.132 43.178 42.059 -0.021 0.000 1.293 59 L HN 0.129 nan 8.230 nan 0.000 0.451 60 T N -3.784 110.748 114.554 -0.037 0.000 2.938 60 T HA 0.315 4.620 4.350 -0.075 0.000 0.285 60 T C 0.719 175.395 174.700 -0.041 0.000 1.028 60 T CA -0.652 61.424 62.100 -0.040 0.000 1.005 60 T CB 1.731 70.574 68.868 -0.042 0.000 1.157 60 T HN 0.547 nan 8.240 nan 0.000 0.550 61 E N 1.054 121.224 120.200 -0.051 0.000 2.082 61 E HA -0.236 4.069 4.350 -0.075 0.000 0.215 61 E C 1.632 178.211 176.600 -0.035 0.000 1.048 61 E CA 2.356 58.726 56.400 -0.050 0.000 0.869 61 E CB -0.697 28.963 29.700 -0.066 0.000 0.773 61 E HN 0.757 nan 8.360 nan 0.000 0.466 62 N N 0.401 119.081 118.700 -0.035 0.000 2.626 62 N HA -0.054 4.640 4.740 -0.075 0.000 0.193 62 N C -0.005 175.490 175.510 -0.025 0.000 1.213 62 N CA 0.752 53.786 53.050 -0.027 0.000 0.914 62 N CB 0.173 38.644 38.487 -0.027 0.000 0.994 62 N HN 0.205 nan 8.380 nan 0.000 0.447 63 D N -0.749 119.633 120.400 -0.029 0.000 2.366 63 D HA 0.170 4.764 4.640 -0.075 0.000 0.205 63 D C 0.144 176.422 176.300 -0.035 0.000 1.022 63 D CA 0.425 54.403 54.000 -0.036 0.000 0.868 63 D CB 0.558 41.333 40.800 -0.042 0.000 0.953 63 D HN 0.188 nan 8.370 nan 0.000 0.514 64 L N -0.862 120.352 121.223 -0.015 0.000 2.277 64 L HA 0.613 4.907 4.340 -0.075 0.000 0.254 64 L C -0.849 176.051 176.870 0.049 0.000 1.044 64 L CA -1.143 53.701 54.840 0.008 0.000 0.842 64 L CB 1.775 43.839 42.059 0.009 0.000 1.422 64 L HN -0.302 nan 8.230 nan 0.000 0.422 65 L N 0.444 121.731 121.223 0.106 0.000 2.393 65 L HA 0.650 4.945 4.340 -0.075 0.000 0.260 65 L C -1.139 175.813 176.870 0.137 0.000 1.002 65 L CA -0.937 53.979 54.840 0.127 0.000 0.818 65 L CB 2.769 44.938 42.059 0.184 0.000 1.369 65 L HN 0.216 nan 8.230 nan 0.000 0.412 66 V N 2.232 122.205 119.914 0.099 0.000 2.398 66 V HA 0.467 4.542 4.120 -0.075 0.000 0.286 66 V C -0.254 175.888 176.094 0.080 0.000 1.026 66 V CA -0.556 61.804 62.300 0.101 0.000 0.868 66 V CB 1.524 33.401 31.823 0.090 0.000 0.982 66 V HN 0.640 nan 8.190 nan 0.000 0.443 67 R N 5.724 126.266 120.500 0.070 0.000 2.320 67 R HA 0.637 4.932 4.340 -0.075 0.000 0.319 67 R C -1.049 175.289 176.300 0.064 0.000 0.969 67 R CA -0.380 55.730 56.100 0.018 0.000 0.857 67 R CB 1.471 31.713 30.300 -0.097 0.000 1.160 67 R HN 0.614 nan 8.270 nan 0.000 0.491 68 I N 0.627 121.247 120.570 0.083 0.000 2.460 68 I HA 0.451 4.575 4.170 -0.075 0.000 0.298 68 I C 1.057 177.241 176.117 0.111 0.000 0.989 68 I CA -0.512 60.864 61.300 0.127 0.000 1.173 68 I CB 1.944 40.032 38.000 0.146 0.000 1.338 68 I HN 0.883 nan 8.210 nan 0.000 0.456 69 G N 3.737 112.623 108.800 0.143 0.000 2.163 69 G HA2 -0.195 3.720 3.960 -0.075 0.000 0.213 69 G HA3 -0.195 3.720 3.960 -0.075 0.000 0.213 69 G C 0.094 175.059 174.900 0.108 0.000 0.991 69 G CA -0.545 44.639 45.100 0.139 0.000 0.653 69 G HN 0.597 nan 8.290 nan 0.000 0.518 70 K N -0.816 119.678 120.400 0.157 0.000 2.202 70 K HA 0.570 4.845 4.320 -0.075 0.000 0.264 70 K C 0.717 177.554 176.600 0.395 0.000 1.010 70 K CA -0.108 56.287 56.287 0.181 0.000 0.940 70 K CB 1.165 33.673 32.500 0.014 0.000 0.983 70 K HN 0.336 nan 8.250 nan 0.000 0.475 71 H N -0.347 118.845 119.070 0.204 0.000 2.348 71 H HA 0.136 4.635 4.556 -0.095 0.000 0.233 71 H C 0.033 175.561 175.328 0.332 0.000 0.889 71 H CA 0.209 56.396 56.048 0.231 0.000 1.034 71 H CB 0.717 30.508 29.762 0.048 0.000 1.393 71 H HN 0.453 nan 8.280 nan 0.000 0.422 72 S N 0.655 116.439 115.700 0.140 0.000 2.545 72 S HA 0.181 4.605 4.470 -0.075 0.000 0.275 72 S C 1.340 175.830 174.600 -0.185 0.000 1.299 72 S CA -0.438 57.774 58.200 0.021 0.000 1.048 72 S CB 0.975 64.171 63.200 -0.007 0.000 0.938 72 S HN 0.536 nan 8.310 nan 0.000 0.496 73 R N 2.166 122.534 120.500 -0.220 0.000 2.061 73 R HA -0.083 4.212 4.340 -0.075 0.000 0.230 73 R C 1.970 178.053 176.300 -0.363 0.000 1.140 73 R CA 2.351 58.128 56.100 -0.540 0.000 0.940 73 R CB -0.841 29.359 30.300 -0.166 0.000 0.839 73 R HN 0.813 nan 8.270 nan 0.000 0.429 74 T N -1.078 113.374 114.554 -0.170 0.000 3.051 74 T HA 0.214 4.519 4.350 -0.075 0.000 0.255 74 T C 0.670 175.312 174.700 -0.097 0.000 1.085 74 T CA -0.326 61.710 62.100 -0.106 0.000 1.109 74 T CB 0.077 68.924 68.868 -0.035 0.000 0.921 74 T HN -0.007 nan 8.240 nan 0.000 0.488 75 R N 1.131 121.576 120.500 -0.093 0.000 2.490 75 R HA 0.439 4.734 4.340 -0.075 0.000 0.278 75 R C -0.185 176.070 176.300 -0.075 0.000 1.069 75 R CA -0.836 55.228 56.100 -0.060 0.000 1.080 75 R CB 0.195 30.467 30.300 -0.046 0.000 1.030 75 R HN 0.390 nan 8.270 nan 0.000 0.491 76 Y N 1.450 121.671 120.300 -0.132 0.000 2.576 76 Y HA 0.434 4.956 4.550 -0.046 0.000 0.406 76 Y C -0.048 175.787 175.900 -0.109 0.000 1.381 76 Y CA -0.665 57.348 58.100 -0.145 0.000 1.763 76 Y CB 0.819 39.203 38.460 -0.127 0.000 1.736 76 Y HN 0.542 nan 8.280 nan 0.000 0.634 77 R N 1.049 121.149 120.500 -0.666 0.000 2.563 77 R HA 0.214 4.509 4.340 -0.075 0.000 0.262 77 R C -0.788 175.372 176.300 -0.233 0.000 1.128 77 R CA 0.265 56.105 56.100 -0.434 0.000 0.969 77 R CB 0.402 30.653 30.300 -0.080 0.000 1.251 77 R HN 0.989 nan 8.270 nan 0.000 0.442 78 N N 1.787 120.395 118.700 -0.153 0.000 2.961 78 N HA -0.264 4.431 4.740 -0.075 0.000 0.223 78 N C 0.579 176.039 175.510 -0.083 0.000 0.866 78 N CA 1.504 54.509 53.050 -0.076 0.000 1.030 78 N CB -0.793 37.666 38.487 -0.046 0.000 1.037 78 N HN 0.515 nan 8.380 nan 0.000 0.608 79 I N 0.731 121.201 120.570 -0.168 0.000 2.899 79 I HA -0.003 4.122 4.170 -0.075 0.000 0.257 79 I C 1.252 177.309 176.117 -0.100 0.000 1.115 79 I CA 0.187 61.388 61.300 -0.165 0.000 1.451 79 I CB 0.098 37.893 38.000 -0.341 0.000 1.251 79 I HN 0.207 nan 8.210 nan 0.000 0.456 80 E N 2.300 122.396 120.200 -0.173 0.000 2.345 80 E HA 0.291 4.596 4.350 -0.075 0.000 0.259 80 E C -0.741 175.835 176.600 -0.040 0.000 1.117 80 E CA -0.575 55.765 56.400 -0.100 0.000 0.913 80 E CB 0.916 30.518 29.700 -0.163 0.000 1.057 80 E HN -0.089 nan 8.360 nan 0.000 0.432 81 K N 1.558 121.969 120.400 0.018 0.000 2.427 81 K HA 0.465 4.740 4.320 -0.075 0.000 0.252 81 K C -0.806 175.827 176.600 0.054 0.000 0.931 81 K CA -0.624 55.693 56.287 0.050 0.000 0.793 81 K CB 1.926 34.465 32.500 0.066 0.000 1.211 81 K HN 0.567 nan 8.250 nan 0.000 0.426 82 I N 1.673 122.281 120.570 0.062 0.000 2.378 82 I HA 0.273 4.398 4.170 -0.075 0.000 0.291 82 I C -0.147 175.995 176.117 0.043 0.000 0.992 82 I CA -0.465 60.865 61.300 0.050 0.000 1.154 82 I CB 1.878 39.908 38.000 0.050 0.000 1.315 82 I HN 0.368 nan 8.210 nan 0.000 0.448 83 S N 6.490 122.216 115.700 0.044 0.000 2.600 83 S HA 0.673 5.097 4.470 -0.075 0.000 0.300 83 S C -0.462 174.154 174.600 0.026 0.000 1.087 83 S CA -0.818 57.400 58.200 0.030 0.000 0.965 83 S CB 2.320 65.538 63.200 0.030 0.000 1.089 83 S HN 0.468 nan 8.310 nan 0.000 0.496 84 M N 1.925 121.530 119.600 0.007 0.000 2.537 84 M HA 0.509 4.944 4.480 -0.075 0.000 0.324 84 M C -1.242 175.045 176.300 -0.022 0.000 1.187 84 M CA -0.612 54.687 55.300 -0.001 0.000 0.993 84 M CB 1.162 33.757 32.600 -0.008 0.000 1.666 84 M HN 0.424 nan 8.290 nan 0.000 0.461 85 L N 1.002 122.208 121.223 -0.029 0.000 2.343 85 L HA 0.322 4.617 4.340 -0.075 0.000 0.275 85 L C 1.018 177.842 176.870 -0.076 0.000 1.056 85 L CA -0.116 54.690 54.840 -0.056 0.000 0.804 85 L CB 1.223 43.255 42.059 -0.046 0.000 1.203 85 L HN 0.806 nan 8.230 nan 0.000 0.440 86 E N 1.210 121.345 120.200 -0.108 0.000 2.201 86 E HA 0.048 4.353 4.350 -0.075 0.000 0.193 86 E C -0.152 176.362 176.600 -0.142 0.000 0.957 86 E CA 0.466 56.801 56.400 -0.110 0.000 0.858 86 E CB 0.704 30.335 29.700 -0.114 0.000 0.816 86 E HN 0.421 nan 8.360 nan 0.000 0.475 87 K N 0.095 120.380 120.400 -0.191 0.000 2.572 87 K HA 0.398 4.673 4.320 -0.075 0.000 0.263 87 K C -1.852 174.541 176.600 -0.346 0.000 0.932 87 K CA -0.313 55.783 56.287 -0.318 0.000 0.838 87 K CB 1.388 33.621 32.500 -0.446 0.000 1.366 87 K HN -0.011 nan 8.250 nan 0.000 0.425 88 I N 3.909 124.256 120.570 -0.373 0.000 2.412 88 I HA 0.400 4.525 4.170 -0.075 0.000 0.296 88 I C -0.887 175.026 176.117 -0.339 0.000 0.987 88 I CA -0.926 60.253 61.300 -0.202 0.000 1.180 88 I CB 1.228 39.179 38.000 -0.081 0.000 1.340 88 I HN 0.550 nan 8.210 nan 0.000 0.455 89 Y N 6.144 126.563 120.300 0.199 0.000 2.332 89 Y HA 0.514 5.019 4.550 -0.076 0.000 0.326 89 Y C -0.127 176.019 175.900 0.409 0.000 0.978 89 Y CA -0.588 57.678 58.100 0.277 0.000 1.205 89 Y CB 1.440 40.078 38.460 0.296 0.000 1.131 89 Y HN 0.295 nan 8.280 nan 0.000 0.462 90 I N 3.417 124.249 120.570 0.437 0.000 2.359 90 I HA 0.160 4.284 4.170 -0.075 0.000 0.294 90 I C 0.343 176.620 176.117 0.267 0.000 0.987 90 I CA -0.926 60.552 61.300 0.297 0.000 1.225 90 I CB 0.906 39.009 38.000 0.172 0.000 1.366 90 I HN 0.607 nan 8.210 nan 0.000 0.466 91 H N 8.874 127.813 119.070 -0.218 0.000 3.125 91 H HA 0.002 4.512 4.556 -0.076 0.000 0.310 91 H C -1.544 173.710 175.328 -0.123 0.000 0.980 91 H CA -0.733 54.928 56.048 -0.646 0.000 1.422 91 H CB 1.213 30.426 29.762 -0.914 0.000 1.432 91 H HN 0.398 nan 8.280 nan 0.000 0.577 92 P HA -0.130 nan 4.420 nan 0.000 0.221 92 P C 0.408 177.791 177.300 0.138 0.000 1.145 92 P CA 1.267 64.393 63.100 0.043 0.000 0.795 92 P CB 0.244 31.945 31.700 0.001 0.000 0.775 93 R N -1.297 119.389 120.500 0.309 0.000 2.633 93 R HA 0.141 4.436 4.340 -0.075 0.000 0.348 93 R C 0.120 176.518 176.300 0.164 0.000 1.100 93 R CA -0.745 55.490 56.100 0.226 0.000 1.068 93 R CB -0.367 30.044 30.300 0.184 0.000 1.351 93 R HN 0.138 nan 8.270 nan 0.000 0.575 94 Y N 1.810 122.163 120.300 0.090 0.000 2.632 94 Y HA 0.014 4.520 4.550 -0.074 0.000 0.329 94 Y C -0.059 175.840 175.900 -0.001 0.000 1.174 94 Y CA -0.840 57.271 58.100 0.018 0.000 1.469 94 Y CB 0.221 38.751 38.460 0.115 0.000 1.242 94 Y HN -0.074 nan 8.280 nan 0.000 0.540 95 N N 8.453 126.997 118.700 -0.260 0.000 2.949 95 N HA 0.053 4.748 4.740 -0.075 0.000 0.243 95 N C -0.460 174.685 175.510 -0.608 0.000 1.113 95 N CA -0.686 52.080 53.050 -0.472 0.000 0.980 95 N CB -0.268 38.049 38.487 -0.284 0.000 1.256 95 N HN 0.761 nan 8.380 nan 0.000 0.508 96 W N 3.360 124.138 121.300 -0.871 0.000 2.423 96 W HA 0.209 4.824 4.660 -0.075 0.000 0.447 96 W C 0.849 177.169 176.519 -0.331 0.000 0.711 96 W CA -0.645 56.314 57.345 -0.644 0.000 2.283 96 W CB -0.757 28.328 29.460 -0.625 0.000 0.914 96 W HN 0.510 nan 8.180 nan 0.000 0.641 97 E N 3.147 123.156 120.200 -0.319 0.000 2.351 97 E HA -0.371 3.934 4.350 -0.075 0.000 0.249 97 E C 1.108 177.530 176.600 -0.296 0.000 1.062 97 E CA 3.160 59.400 56.400 -0.268 0.000 1.066 97 E CB -0.257 29.290 29.700 -0.255 0.000 0.955 97 E HN 0.451 nan 8.360 nan 0.000 0.504 98 N N -0.860 117.651 118.700 -0.315 0.000 2.240 98 N HA 0.079 4.774 4.740 -0.075 0.000 0.240 98 N C 0.086 175.343 175.510 -0.422 0.000 1.277 98 N CA 0.179 52.969 53.050 -0.434 0.000 0.873 98 N CB 0.115 38.387 38.487 -0.358 0.000 1.222 98 N HN 0.381 nan 8.380 nan 0.000 0.507 99 L N -0.164 120.909 121.223 -0.251 0.000 3.717 99 L HA -0.232 4.063 4.340 -0.075 0.000 0.411 99 L C -0.626 176.284 176.870 0.067 0.000 1.233 99 L CA 0.563 55.383 54.840 -0.033 0.000 0.917 99 L CB -1.675 40.348 42.059 -0.060 0.000 1.902 99 L HN 0.253 nan 8.230 nan 0.000 0.894 100 D N 1.151 121.541 120.400 -0.017 0.000 2.389 100 D HA 0.285 4.880 4.640 -0.075 0.000 0.247 100 D C 0.884 177.202 176.300 0.031 0.000 1.128 100 D CA 0.289 54.289 54.000 0.001 0.000 0.884 100 D CB 0.475 41.236 40.800 -0.066 0.000 1.194 100 D HN 0.200 nan 8.370 nan 0.000 0.441 101 R N 1.662 122.149 120.500 -0.022 0.000 3.332 101 R HA -0.205 4.090 4.340 -0.075 0.000 0.263 101 R C -0.836 175.454 176.300 -0.017 0.000 1.053 101 R CA 0.444 56.444 56.100 -0.167 0.000 0.705 101 R CB -1.627 28.360 30.300 -0.521 0.000 1.166 101 R HN 0.436 nan 8.270 nan 0.000 0.427 102 D N 1.333 121.792 120.400 0.098 0.000 2.508 102 D HA 0.373 4.967 4.640 -0.075 0.000 0.224 102 D C -0.222 176.094 176.300 0.025 0.000 1.171 102 D CA 0.151 54.209 54.000 0.097 0.000 1.006 102 D CB 0.175 41.126 40.800 0.251 0.000 1.073 102 D HN 0.373 nan 8.370 nan 0.000 0.513 103 I N 1.149 121.676 120.570 -0.072 0.000 2.841 103 I HA 0.681 4.806 4.170 -0.075 0.000 0.298 103 I C -1.883 174.267 176.117 0.055 0.000 1.304 103 I CA -0.566 60.758 61.300 0.039 0.000 1.019 103 I CB 1.779 39.835 38.000 0.093 0.000 1.282 103 I HN 0.289 nan 8.210 nan 0.000 0.432 104 A N 6.645 129.605 122.820 0.234 0.000 2.589 104 A HA 0.794 5.068 4.320 -0.075 0.000 0.296 104 A C -2.207 175.640 177.584 0.438 0.000 1.062 104 A CA -0.485 51.766 52.037 0.357 0.000 0.686 104 A CB 1.575 20.677 19.000 0.171 0.000 1.282 104 A HN 0.607 nan 8.150 nan 0.000 0.404 105 L N 1.381 122.927 121.223 0.538 0.000 2.346 105 L HA 0.711 5.006 4.340 -0.075 0.000 0.274 105 L C -0.492 176.693 176.870 0.526 0.000 1.007 105 L CA -0.366 54.779 54.840 0.507 0.000 0.818 105 L CB 2.050 44.367 42.059 0.429 0.000 1.284 105 L HN 0.774 nan 8.230 nan 0.000 0.424 106 M N 3.061 122.938 119.600 0.461 0.000 2.259 106 M HA 0.366 4.801 4.480 -0.075 0.000 0.304 106 M C -0.849 175.484 176.300 0.055 0.000 1.019 106 M CA -0.703 54.741 55.300 0.240 0.000 0.922 106 M CB 2.216 34.902 32.600 0.143 0.000 1.600 106 M HN 0.229 nan 8.290 nan 0.000 0.433 107 K N 4.197 124.457 120.400 -0.233 0.000 2.267 107 K HA 0.528 4.802 4.320 -0.075 0.000 0.282 107 K C -1.210 175.171 176.600 -0.365 0.000 1.078 107 K CA -0.193 55.664 56.287 -0.716 0.000 0.903 107 K CB 0.470 32.544 32.500 -0.710 0.000 1.111 107 K HN 0.683 nan 8.250 nan 0.000 0.475 108 L N 4.852 125.882 121.223 -0.322 0.000 2.439 108 L HA 0.160 4.455 4.340 -0.075 0.000 0.269 108 L C 1.436 178.212 176.870 -0.156 0.000 1.179 108 L CA -0.285 54.459 54.840 -0.162 0.000 0.828 108 L CB 0.647 42.650 42.059 -0.093 0.000 1.106 108 L HN 0.740 nan 8.230 nan 0.000 0.467 109 K N 0.875 121.217 120.400 -0.096 0.000 2.097 109 K HA -0.042 4.233 4.320 -0.075 0.000 0.206 109 K C 0.147 176.708 176.600 -0.066 0.000 1.049 109 K CA 1.271 57.512 56.287 -0.077 0.000 0.933 109 K CB 0.128 32.598 32.500 -0.050 0.000 0.717 109 K HN 0.366 nan 8.250 nan 0.000 0.442 110 K N 0.037 120.403 120.400 -0.057 0.000 2.527 110 K HA 0.339 4.613 4.320 -0.075 0.000 0.260 110 K C -2.873 173.702 176.600 -0.042 0.000 0.937 110 K CA -2.266 53.994 56.287 -0.044 0.000 0.826 110 K CB 1.885 34.368 32.500 -0.030 0.000 1.359 110 K HN -0.271 nan 8.250 nan 0.000 0.434 111 P HA 0.022 nan 4.420 nan 0.000 0.266 111 P C -0.275 176.999 177.300 -0.044 0.000 1.195 111 P CA -0.459 62.616 63.100 -0.042 0.000 0.768 111 P CB 0.441 32.105 31.700 -0.059 0.000 0.838 112 V N -0.244 119.657 119.914 -0.022 0.000 2.837 112 V HA 0.813 4.888 4.120 -0.075 0.000 0.310 112 V C 0.046 176.063 176.094 -0.128 0.000 1.059 112 V CA -1.227 61.069 62.300 -0.005 0.000 1.004 112 V CB 1.049 32.930 31.823 0.096 0.000 1.045 112 V HN 0.599 nan 8.190 nan 0.000 0.465 113 A N 2.262 125.022 122.820 -0.101 0.000 2.312 113 A HA 0.830 5.105 4.320 -0.075 0.000 0.326 113 A C -0.488 177.070 177.584 -0.043 0.000 1.172 113 A CA -0.483 51.424 52.037 -0.216 0.000 0.821 113 A CB 0.316 19.255 19.000 -0.102 0.000 1.166 113 A HN 0.645 nan 8.150 nan 0.000 0.493 114 F N 1.216 121.213 119.950 0.077 0.000 2.399 114 F HA 0.587 5.066 4.527 -0.079 0.000 0.313 114 F C 1.347 177.192 175.800 0.075 0.000 1.202 114 F CA -0.013 58.050 58.000 0.105 0.000 1.192 114 F CB 0.745 39.844 39.000 0.165 0.000 1.256 114 F HN 0.802 nan 8.300 nan 0.000 0.558 115 S N -1.307 114.552 115.700 0.264 0.000 2.755 115 S HA 0.272 4.697 4.470 -0.075 0.000 0.286 115 S C 0.012 174.569 174.600 -0.071 0.000 1.207 115 S CA -0.719 57.529 58.200 0.081 0.000 0.892 115 S CB 0.961 64.216 63.200 0.091 0.000 1.240 115 S HN 0.360 nan 8.310 nan 0.000 0.525 116 D N 0.156 120.360 120.400 -0.327 0.000 2.218 116 D HA 0.034 4.629 4.640 -0.075 0.000 0.204 116 D C 0.829 176.713 176.300 -0.694 0.000 0.976 116 D CA 1.557 55.184 54.000 -0.621 0.000 0.853 116 D CB -0.264 39.940 40.800 -0.993 0.000 0.939 116 D HN 0.620 nan 8.370 nan 0.000 0.481 117 Y N -0.626 119.671 120.300 -0.006 0.000 2.467 117 Y HA 0.360 4.887 4.550 -0.038 0.000 0.250 117 Y C 0.747 176.652 175.900 0.007 0.000 1.155 117 Y CA -0.240 57.849 58.100 -0.018 0.000 1.249 117 Y CB 0.904 39.357 38.460 -0.012 0.000 1.146 117 Y HN -0.225 nan 8.280 nan 0.000 0.524 118 I N 0.683 121.336 120.570 0.139 0.000 2.468 118 I HA 0.347 4.472 4.170 -0.075 0.000 0.284 118 I C -1.290 174.947 176.117 0.200 0.000 1.038 118 I CA -0.528 60.883 61.300 0.185 0.000 1.083 118 I CB 1.474 39.628 38.000 0.258 0.000 1.223 118 I HN 0.063 nan 8.210 nan 0.000 0.443 119 H N 7.285 126.315 119.070 -0.067 0.000 3.086 119 H HA 0.416 4.926 4.556 -0.077 0.000 0.353 119 H C -2.949 172.308 175.328 -0.118 0.000 1.134 119 H CA -1.014 54.876 56.048 -0.262 0.000 1.248 119 H CB 3.121 32.809 29.762 -0.122 0.000 1.878 119 H HN 0.211 nan 8.280 nan 0.000 0.527 120 P HA 0.127 nan 4.420 nan 0.000 0.277 120 P C -0.560 176.719 177.300 -0.035 0.000 1.240 120 P CA -0.337 62.634 63.100 -0.215 0.000 0.798 120 P CB 1.903 33.400 31.700 -0.337 0.000 0.979 121 V N 2.977 122.872 119.914 -0.031 0.000 2.743 121 V HA 0.196 4.271 4.120 -0.075 0.000 0.301 121 V C 0.002 175.934 176.094 -0.270 0.000 1.057 121 V CA -0.381 61.687 62.300 -0.387 0.000 1.006 121 V CB 1.058 32.371 31.823 -0.850 0.000 1.024 121 V HN 0.700 nan 8.190 nan 0.000 0.473 122 c N 5.891 124.278 118.600 -0.356 0.000 2.539 122 c HA 0.456 4.981 4.570 -0.075 0.000 0.392 122 c C 0.230 174.284 174.090 -0.060 0.000 1.269 122 c CA -0.823 55.340 56.329 -0.278 0.000 2.250 122 c CB -0.151 41.940 42.510 -0.699 0.000 2.584 122 c HN 0.712 nan 8.230 nan 0.000 0.589 123 L N 5.172 126.447 121.223 0.088 0.000 2.307 123 L HA 0.409 4.704 4.340 -0.075 0.000 0.282 123 L C -1.744 175.317 176.870 0.318 0.000 1.051 123 L CA -1.337 53.613 54.840 0.183 0.000 0.804 123 L CB 1.225 43.366 42.059 0.136 0.000 1.197 123 L HN 0.478 nan 8.230 nan 0.000 0.431 124 P HA 0.096 nan 4.420 nan 0.000 0.272 124 P C -1.507 175.795 177.300 0.003 0.000 1.223 124 P CA -0.403 62.730 63.100 0.056 0.000 0.784 124 P CB 0.830 32.495 31.700 -0.060 0.000 0.923 125 D N -0.507 119.768 120.400 -0.207 0.000 2.385 125 D HA 0.281 4.875 4.640 -0.075 0.000 0.254 125 D C 1.385 177.315 176.300 -0.618 0.000 1.053 125 D CA -0.979 52.888 54.000 -0.223 0.000 0.992 125 D CB 1.122 41.837 40.800 -0.142 0.000 1.145 125 D HN 0.210 nan 8.370 nan 0.000 0.523 126 R N -0.243 119.857 120.500 -0.667 0.000 2.105 126 R HA -0.214 4.081 4.340 -0.075 0.000 0.239 126 R C 1.130 177.114 176.300 -0.528 0.000 1.135 126 R CA 1.634 57.189 56.100 -0.908 0.000 0.967 126 R CB -0.029 30.090 30.300 -0.303 0.000 0.861 126 R HN 0.543 nan 8.270 nan 0.000 0.442 127 E N -0.193 119.804 120.200 -0.338 0.000 2.047 127 E HA -0.044 4.261 4.350 -0.075 0.000 0.191 127 E C 0.366 176.799 176.600 -0.278 0.000 0.987 127 E CA 1.162 57.416 56.400 -0.244 0.000 0.799 127 E CB -0.209 29.389 29.700 -0.170 0.000 0.752 127 E HN 0.133 nan 8.360 nan 0.000 0.449 128 T N 1.780 116.119 114.554 -0.359 0.000 2.793 128 T HA 0.162 4.466 4.350 -0.075 0.000 0.289 128 T C 0.945 175.430 174.700 -0.359 0.000 0.956 128 T CA 0.487 62.341 62.100 -0.411 0.000 1.177 128 T CB 0.155 68.602 68.868 -0.702 0.000 0.897 128 T HN 0.225 nan 8.240 nan 0.000 0.533 129 L N 1.062 122.245 121.223 -0.066 0.000 2.099 129 L HA -0.129 4.166 4.340 -0.075 0.000 0.484 129 L C 0.698 177.546 176.870 -0.037 0.000 0.718 129 L CA 0.181 55.047 54.840 0.044 0.000 3.119 129 L CB -1.028 41.010 42.059 -0.034 0.000 0.745 129 L HN 0.437 nan 8.230 nan 0.000 0.741 130 L N 3.269 124.384 121.223 -0.181 0.000 2.436 130 L HA 0.174 4.469 4.340 -0.075 0.000 0.244 130 L C 0.456 177.133 176.870 -0.323 0.000 1.396 130 L CA 1.339 56.006 54.840 -0.289 0.000 1.217 130 L CB -0.364 41.484 42.059 -0.353 0.000 1.420 130 L HN 0.115 nan 8.230 nan 0.000 0.434 131 Q N 1.796 121.334 119.800 -0.435 0.000 2.375 131 Q HA 0.631 4.926 4.340 -0.075 0.000 0.271 131 Q C -0.154 175.570 176.000 -0.460 0.000 1.074 131 Q CA -0.937 54.534 55.803 -0.554 0.000 0.808 131 Q CB 1.866 30.050 28.738 -0.923 0.000 1.327 131 Q HN 0.463 nan 8.270 nan 0.000 0.441 132 A N 0.716 123.357 122.820 -0.300 0.000 2.565 132 A HA 0.383 4.658 4.320 -0.075 0.000 0.237 132 A C 1.228 178.734 177.584 -0.129 0.000 1.053 132 A CA 1.300 53.228 52.037 -0.183 0.000 0.755 132 A CB -0.593 18.323 19.000 -0.140 0.000 0.980 132 A HN 1.091 nan 8.150 nan 0.000 0.506 133 G N 0.582 109.365 108.800 -0.029 0.000 2.284 133 G HA2 -0.215 3.700 3.960 -0.075 0.000 0.230 133 G HA3 -0.215 3.700 3.960 -0.075 0.000 0.230 133 G C 0.090 175.128 174.900 0.229 0.000 1.021 133 G CA 0.305 45.455 45.100 0.082 0.000 0.619 133 G HN 0.786 nan 8.290 nan 0.000 0.510 134 Y N 2.095 122.360 120.300 -0.057 0.000 2.359 134 Y HA 0.570 5.075 4.550 -0.076 0.000 0.330 134 Y C 1.149 177.031 175.900 -0.030 0.000 1.143 134 Y CA -0.876 57.193 58.100 -0.051 0.000 1.318 134 Y CB 0.661 39.078 38.460 -0.071 0.000 1.234 134 Y HN 0.135 nan 8.280 nan 0.000 0.522 135 K N 1.529 121.982 120.400 0.089 0.000 2.118 135 K HA 0.670 4.944 4.320 -0.075 0.000 0.267 135 K C 0.322 176.922 176.600 -0.001 0.000 0.991 135 K CA -0.541 55.772 56.287 0.043 0.000 0.916 135 K CB 1.372 33.878 32.500 0.010 0.000 1.041 135 K HN 0.863 nan 8.250 nan 0.000 0.455 136 G N 0.836 109.590 108.800 -0.078 0.000 3.042 136 G HA2 0.575 4.489 3.960 -0.075 0.000 0.278 136 G HA3 0.575 4.489 3.960 -0.075 0.000 0.278 136 G C -1.467 173.119 174.900 -0.524 0.000 1.371 136 G CA -0.650 44.128 45.100 -0.535 0.000 1.009 136 G HN 0.519 nan 8.290 nan 0.000 0.523 137 R N -0.650 119.444 120.500 -0.676 0.000 2.574 137 R HA 0.630 4.925 4.340 -0.075 0.000 0.288 137 R C -1.684 174.436 176.300 -0.300 0.000 1.004 137 R CA -0.437 55.477 56.100 -0.310 0.000 0.895 137 R CB 2.206 32.442 30.300 -0.106 0.000 1.191 137 R HN 0.380 nan 8.270 nan 0.000 0.444 138 V N 2.570 122.422 119.914 -0.103 0.000 2.769 138 V HA 0.626 4.701 4.120 -0.075 0.000 0.312 138 V C -0.294 175.799 176.094 -0.002 0.000 1.061 138 V CA -0.670 61.650 62.300 0.033 0.000 0.931 138 V CB 1.990 33.932 31.823 0.198 0.000 1.010 138 V HN 1.007 nan 8.190 nan 0.000 0.433 139 T N -0.172 114.377 114.554 -0.008 0.000 2.900 139 T HA 0.951 5.256 4.350 -0.075 0.000 0.303 139 T C -0.289 174.321 174.700 -0.150 0.000 1.142 139 T CA -0.295 61.735 62.100 -0.116 0.000 1.007 139 T CB 2.099 70.854 68.868 -0.187 0.000 1.156 139 T HN 1.606 nan 8.240 nan 0.000 0.490 140 G N -0.252 108.373 108.800 -0.291 0.000 2.325 140 G HA2 0.395 4.310 3.960 -0.075 0.000 0.297 140 G HA3 0.395 4.310 3.960 -0.075 0.000 0.297 140 G C -1.288 173.431 174.900 -0.301 0.000 1.448 140 G CA -0.872 44.055 45.100 -0.289 0.000 0.838 140 G HN 0.686 nan 8.290 nan 0.000 0.579 141 W N 1.321 122.638 121.300 0.027 0.000 3.151 141 W HA 0.411 5.029 4.660 -0.071 0.000 0.424 141 W C 0.972 177.510 176.519 0.031 0.000 1.012 141 W CA -0.158 57.197 57.345 0.015 0.000 2.018 141 W CB 0.812 30.280 29.460 0.014 0.000 1.087 141 W HN 0.791 nan 8.180 nan 0.000 0.740 142 G N 1.232 110.151 108.800 0.198 0.000 2.588 142 G HA2 0.067 3.982 3.960 -0.075 0.000 0.281 142 G HA3 0.067 3.982 3.960 -0.075 0.000 0.281 142 G C 0.264 175.231 174.900 0.113 0.000 1.236 142 G CA -0.607 44.584 45.100 0.151 0.000 0.969 142 G HN -0.101 nan 8.290 nan 0.000 0.504 143 N N -0.519 118.237 118.700 0.094 0.000 2.294 143 N HA -0.043 4.652 4.740 -0.075 0.000 0.248 143 N C 1.242 176.790 175.510 0.062 0.000 1.242 143 N CA 0.061 53.155 53.050 0.074 0.000 0.848 143 N CB 0.970 39.496 38.487 0.065 0.000 1.084 143 N HN 0.333 nan 8.380 nan 0.000 0.457 144 L N 0.566 121.821 121.223 0.053 0.000 2.558 144 L HA 0.139 4.434 4.340 -0.075 0.000 0.225 144 L C 0.576 177.469 176.870 0.038 0.000 1.128 144 L CA 0.762 55.628 54.840 0.043 0.000 0.868 144 L CB -0.023 42.060 42.059 0.039 0.000 1.006 144 L HN 0.354 nan 8.230 nan 0.000 0.454 145 K N -0.235 120.188 120.400 0.039 0.000 2.532 145 K HA 0.259 4.533 4.320 -0.075 0.000 0.265 145 K C -0.697 175.925 176.600 0.037 0.000 0.948 145 K CA -0.672 55.636 56.287 0.034 0.000 0.842 145 K CB 2.810 35.328 32.500 0.029 0.000 1.392 145 K HN -0.143 nan 8.250 nan 0.000 0.436 151 Q N 1.792 121.625 119.800 0.054 0.000 2.226 151 Q HA 0.646 4.941 4.340 -0.075 0.000 0.256 151 Q C -2.039 174.005 176.000 0.075 0.000 0.962 151 Q CA -1.626 54.221 55.803 0.074 0.000 0.887 151 Q CB 2.008 30.795 28.738 0.082 0.000 1.282 151 Q HN 0.495 nan 8.270 nan 0.000 0.449 152 P HA -0.011 nan 4.420 nan 0.000 0.274 152 P C -0.037 177.320 177.300 0.094 0.000 1.246 152 P CA -0.127 63.023 63.100 0.083 0.000 0.795 152 P CB 1.467 33.214 31.700 0.079 0.000 1.006 153 S N 0.472 116.212 115.700 0.066 0.000 2.357 153 S HA 0.011 4.436 4.470 -0.075 0.000 0.221 153 S C 0.991 175.634 174.600 0.071 0.000 1.031 153 S CA 1.153 59.386 58.200 0.057 0.000 0.982 153 S CB -0.511 62.714 63.200 0.043 0.000 0.853 153 S HN 0.469 nan 8.310 nan 0.000 0.458 154 V N -1.002 118.940 119.914 0.047 0.000 3.155 154 V HA 0.671 4.746 4.120 -0.075 0.000 0.313 154 V C -0.244 175.820 176.094 -0.050 0.000 1.162 154 V CA -1.466 60.816 62.300 -0.029 0.000 1.048 154 V CB 0.991 32.611 31.823 -0.338 0.000 1.092 154 V HN 0.275 nan 8.190 nan 0.000 0.447 155 L N 2.454 123.534 121.223 -0.239 0.000 2.640 155 L HA 0.206 4.501 4.340 -0.075 0.000 0.280 155 L C 0.246 176.902 176.870 -0.356 0.000 1.229 155 L CA 1.216 55.695 54.840 -0.601 0.000 0.919 155 L CB -0.187 41.471 42.059 -0.668 0.000 1.168 155 L HN 0.809 nan 8.230 nan 0.000 0.496 156 Q N 3.894 123.502 119.800 -0.320 0.000 2.226 156 Q HA 0.621 4.916 4.340 -0.075 0.000 0.256 156 Q C -0.952 174.947 176.000 -0.167 0.000 0.962 156 Q CA -0.488 55.213 55.803 -0.170 0.000 0.887 156 Q CB 2.273 30.955 28.738 -0.094 0.000 1.282 156 Q HN 0.572 nan 8.270 nan 0.000 0.449 157 V N 0.828 120.681 119.914 -0.102 0.000 2.971 157 V HA 0.782 4.857 4.120 -0.075 0.000 0.309 157 V C -1.631 174.444 176.094 -0.033 0.000 1.130 157 V CA -0.658 61.590 62.300 -0.086 0.000 0.964 157 V CB 2.401 34.159 31.823 -0.108 0.000 1.029 157 V HN 0.520 nan 8.190 nan 0.000 0.427 158 V N 5.517 125.425 119.914 -0.010 0.000 2.891 158 V HA 0.649 4.724 4.120 -0.075 0.000 0.304 158 V C -1.395 174.720 176.094 0.036 0.000 1.171 158 V CA -0.660 61.661 62.300 0.035 0.000 0.943 158 V CB 2.661 34.528 31.823 0.072 0.000 1.037 158 V HN 0.998 nan 8.190 nan 0.000 0.427 159 N N 6.024 124.764 118.700 0.066 0.000 2.425 159 N HA 0.683 5.378 4.740 -0.075 0.000 0.268 159 N C -1.087 174.486 175.510 0.104 0.000 0.991 159 N CA -0.126 52.956 53.050 0.054 0.000 0.931 159 N CB 1.692 40.217 38.487 0.064 0.000 1.130 159 N HN 0.587 nan 8.380 nan 0.000 0.493 160 L N 2.871 124.115 121.223 0.035 0.000 2.370 160 L HA 0.625 4.920 4.340 -0.075 0.000 0.266 160 L C -2.322 174.500 176.870 -0.080 0.000 1.002 160 L CA -1.974 52.829 54.840 -0.061 0.000 0.818 160 L CB 2.995 45.084 42.059 0.049 0.000 1.325 160 L HN 0.255 nan 8.230 nan 0.000 0.418 161 P HA 0.294 nan 4.420 nan 0.000 0.286 161 P C -0.625 176.635 177.300 -0.066 0.000 1.261 161 P CA -0.368 62.653 63.100 -0.131 0.000 0.821 161 P CB 1.339 32.913 31.700 -0.209 0.000 1.013 162 I N 2.024 122.591 120.570 -0.005 0.000 2.588 162 I HA 0.086 4.211 4.170 -0.075 0.000 0.283 162 I C 0.519 176.564 176.117 -0.119 0.000 1.119 162 I CA -0.252 61.012 61.300 -0.060 0.000 1.419 162 I CB 0.721 38.654 38.000 -0.112 0.000 1.394 162 I HN 0.042 nan 8.210 nan 0.000 0.562 163 V N 5.474 125.283 119.914 -0.174 0.000 2.612 163 V HA 0.175 4.249 4.120 -0.075 0.000 0.301 163 V C -0.151 175.820 176.094 -0.204 0.000 1.046 163 V CA -0.945 61.205 62.300 -0.250 0.000 0.946 163 V CB 1.616 33.132 31.823 -0.512 0.000 1.003 163 V HN 0.650 nan 8.190 nan 0.000 0.459 164 E N 3.019 123.115 120.200 -0.174 0.000 2.558 164 E HA 0.035 4.339 4.350 -0.075 0.000 0.255 164 E C 1.111 177.648 176.600 -0.104 0.000 0.968 164 E CA 0.135 56.464 56.400 -0.119 0.000 0.939 164 E CB 0.209 29.854 29.700 -0.092 0.000 0.921 164 E HN 0.395 nan 8.360 nan 0.000 0.477 165 R N 3.897 124.365 120.500 -0.053 0.000 2.119 165 R HA -0.191 4.104 4.340 -0.075 0.000 0.246 165 R C -0.778 175.526 176.300 0.005 0.000 1.146 165 R CA 1.679 57.776 56.100 -0.005 0.000 0.962 165 R CB -1.360 28.955 30.300 0.026 0.000 0.863 165 R HN 0.487 nan 8.270 nan 0.000 0.442 166 P HA -0.128 nan 4.420 nan 0.000 0.215 166 P C 1.505 178.811 177.300 0.010 0.000 1.157 166 P CA 1.127 64.232 63.100 0.008 0.000 0.868 166 P CB -0.005 31.694 31.700 -0.001 0.000 0.788 167 V N -0.719 119.174 119.914 -0.035 0.000 2.343 167 V HA -0.284 3.790 4.120 -0.075 0.000 0.247 167 V C 2.535 178.595 176.094 -0.057 0.000 1.051 167 V CA 1.962 64.228 62.300 -0.056 0.000 1.036 167 V CB -1.570 30.162 31.823 -0.152 0.000 0.654 167 V HN 0.213 nan 8.190 nan 0.000 0.451 168 c N -0.577 117.965 118.600 -0.097 0.000 2.432 168 c HA -0.120 4.405 4.570 -0.075 0.000 0.277 168 c C 2.822 177.068 174.090 0.260 0.000 1.249 168 c CA 0.626 56.972 56.329 0.028 0.000 1.725 168 c CB -0.912 41.602 42.510 0.005 0.000 2.028 168 c HN 0.452 nan 8.230 nan 0.000 0.477 169 K N 0.889 121.394 120.400 0.176 0.000 2.032 169 K HA -0.133 4.142 4.320 -0.075 0.000 0.209 169 K C 1.274 177.959 176.600 0.140 0.000 1.048 169 K CA 1.581 57.963 56.287 0.158 0.000 0.927 169 K CB -0.702 31.857 32.500 0.099 0.000 0.712 169 K HN 0.461 nan 8.250 nan 0.000 0.441 170 D N -0.101 120.372 120.400 0.121 0.000 2.378 170 D HA -0.055 4.540 4.640 -0.075 0.000 0.227 170 D C 1.403 177.792 176.300 0.148 0.000 1.012 170 D CA 0.555 54.623 54.000 0.112 0.000 0.905 170 D CB 0.122 40.975 40.800 0.088 0.000 0.895 170 D HN 0.216 nan 8.370 nan 0.000 0.532 171 S N -1.981 113.849 115.700 0.216 0.000 2.524 171 S HA 0.111 4.536 4.470 -0.075 0.000 0.215 171 S C 0.879 175.610 174.600 0.218 0.000 0.986 171 S CA -0.287 58.065 58.200 0.252 0.000 0.911 171 S CB 0.762 64.215 63.200 0.421 0.000 0.805 171 S HN 0.063 nan 8.310 nan 0.000 0.501 172 T N 0.184 114.853 114.554 0.192 0.000 2.841 172 T HA 0.487 4.792 4.350 -0.075 0.000 0.296 172 T C -0.174 174.573 174.700 0.078 0.000 1.166 172 T CA -0.804 61.385 62.100 0.148 0.000 1.007 172 T CB 1.636 70.617 68.868 0.187 0.000 1.253 172 T HN 0.099 nan 8.240 nan 0.000 0.511 173 R N 0.884 121.406 120.500 0.035 0.000 2.312 173 R HA 0.284 4.579 4.340 -0.075 0.000 0.205 173 R C 0.497 176.768 176.300 -0.047 0.000 0.904 173 R CA -0.109 55.989 56.100 -0.003 0.000 1.052 173 R CB 0.165 30.456 30.300 -0.015 0.000 1.014 173 R HN 0.484 nan 8.270 nan 0.000 0.503 174 I N 1.922 122.446 120.570 -0.077 0.000 2.634 174 I HA 0.037 4.162 4.170 -0.075 0.000 0.284 174 I C 0.860 176.902 176.117 -0.125 0.000 1.124 174 I CA -0.111 61.081 61.300 -0.180 0.000 1.417 174 I CB 0.418 38.185 38.000 -0.388 0.000 1.396 174 I HN -0.031 nan 8.210 nan 0.000 0.571 175 R N 6.154 126.569 120.500 -0.142 0.000 2.291 175 R HA 0.307 4.602 4.340 -0.075 0.000 0.333 175 R C -0.632 175.628 176.300 -0.067 0.000 1.082 175 R CA -0.372 55.676 56.100 -0.086 0.000 0.948 175 R CB -0.010 30.235 30.300 -0.092 0.000 1.009 175 R HN 0.488 nan 8.270 nan 0.000 0.460 176 I N 4.561 125.131 120.570 -0.000 0.000 2.416 176 I HA 0.046 4.170 4.170 -0.075 0.000 0.288 176 I C 1.116 177.277 176.117 0.074 0.000 1.051 176 I CA 0.036 61.378 61.300 0.071 0.000 1.375 176 I CB 1.523 39.619 38.000 0.159 0.000 1.407 176 I HN 0.655 nan 8.210 nan 0.000 0.516 177 T N 0.424 115.028 114.554 0.084 0.000 2.897 177 T HA 0.237 4.542 4.350 -0.075 0.000 0.278 177 T C 0.654 175.411 174.700 0.096 0.000 0.981 177 T CA -0.771 61.365 62.100 0.060 0.000 0.973 177 T CB 1.347 70.231 68.868 0.028 0.000 1.092 177 T HN 0.486 nan 8.240 nan 0.000 0.543 178 D N 0.360 120.794 120.400 0.056 0.000 2.363 178 D HA -0.013 4.581 4.640 -0.075 0.000 0.220 178 D C 0.723 177.056 176.300 0.055 0.000 0.994 178 D CA 0.396 54.428 54.000 0.053 0.000 0.890 178 D CB -0.026 40.773 40.800 -0.002 0.000 0.906 178 D HN 0.439 nan 8.370 nan 0.000 0.530 179 N N 0.325 119.068 118.700 0.071 0.000 2.362 179 N HA 0.104 4.799 4.740 -0.075 0.000 0.211 179 N C 0.137 175.798 175.510 0.251 0.000 1.170 179 N CA 0.296 53.409 53.050 0.105 0.000 0.828 179 N CB 0.493 39.003 38.487 0.039 0.000 1.034 179 N HN 0.285 nan 8.380 nan 0.000 0.475 180 M N -0.206 119.579 119.600 0.310 0.000 2.622 180 M HA 0.464 4.899 4.480 -0.075 0.000 0.276 180 M C -1.394 175.142 176.300 0.395 0.000 1.265 180 M CA -1.018 54.478 55.300 0.326 0.000 0.850 180 M CB 2.640 35.444 32.600 0.339 0.000 1.720 180 M HN -0.034 nan 8.290 nan 0.000 0.465 181 F N -0.227 119.804 119.950 0.135 0.000 2.668 181 F HA 0.883 5.364 4.527 -0.076 0.000 0.309 181 F C -1.168 174.515 175.800 -0.194 0.000 1.117 181 F CA -1.389 56.591 58.000 -0.033 0.000 0.951 181 F CB 0.878 39.791 39.000 -0.146 0.000 1.323 181 F HN 0.862 nan 8.300 nan 0.000 0.451 182 c N 1.946 120.375 118.600 -0.284 0.000 2.667 182 c HA 1.028 5.553 4.570 -0.075 0.000 0.323 182 c C -0.597 173.310 174.090 -0.305 0.000 1.214 182 c CA -0.006 55.914 56.329 -0.681 0.000 1.721 182 c CB 0.784 42.492 42.510 -1.337 0.000 2.275 182 c HN 1.619 nan 8.230 nan 0.000 0.491 183 A N 1.718 124.419 122.820 -0.198 0.000 2.488 183 A HA 0.727 5.002 4.320 -0.075 0.000 0.298 183 A C -1.505 176.124 177.584 0.075 0.000 1.044 183 A CA -0.459 51.538 52.037 -0.067 0.000 0.693 183 A CB 0.655 19.608 19.000 -0.078 0.000 1.272 183 A HN 0.917 nan 8.150 nan 0.000 0.402 184 Y N 1.775 122.192 120.300 0.195 0.000 2.309 184 Y HA 0.220 4.725 4.550 -0.076 0.000 0.327 184 Y C 1.571 177.591 175.900 0.201 0.000 1.172 184 Y CA -0.261 57.937 58.100 0.163 0.000 1.280 184 Y CB 1.069 39.582 38.460 0.089 0.000 1.234 184 Y HN 0.653 nan 8.280 nan 0.000 0.512 185 K N 1.668 122.282 120.400 0.357 0.000 2.288 185 K HA -0.049 4.226 4.320 -0.075 0.000 0.201 185 K C 0.294 176.999 176.600 0.175 0.000 1.048 185 K CA 0.503 56.958 56.287 0.280 0.000 0.956 185 K CB -0.197 32.429 32.500 0.212 0.000 0.746 185 K HN 0.709 nan 8.250 nan 0.000 0.461 186 K N 0.946 121.154 120.400 -0.321 0.000 2.355 186 K HA -0.272 4.003 4.320 -0.075 0.000 0.431 186 K C 0.475 176.780 176.600 -0.491 0.000 1.858 186 K CA 1.424 57.387 56.287 -0.540 0.000 1.425 186 K CB -0.038 31.851 32.500 -1.019 0.000 1.203 186 K HN 0.389 nan 8.250 nan 0.000 0.676 187 R N -0.807 119.521 120.500 -0.287 0.000 2.929 187 R HA 0.799 5.094 4.340 -0.075 0.000 0.259 187 R C -0.422 175.966 176.300 0.147 0.000 1.141 187 R CA -0.782 55.335 56.100 0.028 0.000 0.991 187 R CB 1.616 31.927 30.300 0.020 0.000 1.287 187 R HN 0.890 nan 8.270 nan 0.000 0.450 188 G N 0.091 108.992 108.800 0.169 0.000 2.317 188 G HA2 0.322 4.237 3.960 -0.075 0.000 0.445 188 G HA3 0.322 4.237 3.960 -0.075 0.000 0.445 188 G C -2.101 172.889 174.900 0.149 0.000 1.486 188 G CA -0.087 45.105 45.100 0.153 0.000 0.991 188 G HN 0.805 nan 8.290 nan 0.000 0.660 189 D N -1.088 119.382 120.400 0.116 0.000 2.764 189 D HA 0.744 5.339 4.640 -0.075 0.000 0.293 189 D C 0.142 176.503 176.300 0.101 0.000 1.287 189 D CA 0.675 54.741 54.000 0.110 0.000 0.768 189 D CB 1.192 42.032 40.800 0.067 0.000 1.288 189 D HN 1.302 nan 8.370 nan 0.000 0.426 190 A N -0.248 122.632 122.820 0.099 0.000 2.242 190 A HA 0.844 5.118 4.320 -0.075 0.000 0.304 190 A C -0.224 177.395 177.584 0.058 0.000 1.100 190 A CA -0.150 51.940 52.037 0.087 0.000 0.860 190 A CB 0.948 20.005 19.000 0.095 0.000 1.168 190 A HN 0.729 nan 8.150 nan 0.000 0.503 191 c N -1.384 117.256 118.600 0.066 0.000 3.272 191 c HA 0.499 5.024 4.570 -0.075 0.000 0.363 191 c C -0.219 173.924 174.090 0.088 0.000 1.514 191 c CA -0.509 55.861 56.329 0.067 0.000 1.185 191 c CB 0.746 43.293 42.510 0.062 0.000 1.716 191 c HN 1.098 nan 8.230 nan 0.000 0.440 192 E N 0.299 120.553 120.200 0.090 0.000 2.534 192 E HA 0.323 4.628 4.350 -0.075 0.000 0.264 192 E C 1.141 177.807 176.600 0.110 0.000 0.981 192 E CA 1.824 58.286 56.400 0.104 0.000 0.948 192 E CB 0.113 29.866 29.700 0.088 0.000 0.934 192 E HN 1.530 nan 8.360 nan 0.000 0.459 193 G N 4.365 113.239 108.800 0.122 0.000 2.358 193 G HA2 -0.293 3.622 3.960 -0.075 0.000 0.224 193 G HA3 -0.293 3.622 3.960 -0.075 0.000 0.224 193 G C 0.767 175.760 174.900 0.156 0.000 1.073 193 G CA 0.337 45.519 45.100 0.137 0.000 0.635 193 G HN 0.671 nan 8.290 nan 0.000 0.509 194 D N 1.514 121.996 120.400 0.137 0.000 2.269 194 D HA 0.157 4.751 4.640 -0.075 0.000 0.208 194 D C 1.562 177.942 176.300 0.133 0.000 0.963 194 D CA 0.985 55.062 54.000 0.129 0.000 0.864 194 D CB -0.183 40.681 40.800 0.106 0.000 0.936 194 D HN 0.431 nan 8.370 nan 0.000 0.505 195 S N -0.624 115.159 115.700 0.139 0.000 2.561 195 S HA 0.252 4.676 4.470 -0.075 0.000 0.294 195 S C 1.600 176.245 174.600 0.074 0.000 1.294 195 S CA 0.855 59.139 58.200 0.139 0.000 1.055 195 S CB 0.799 64.103 63.200 0.173 0.000 0.819 195 S HN 0.489 nan 8.310 nan 0.000 0.503 196 G N 1.822 110.670 108.800 0.079 0.000 2.225 196 G HA2 -0.188 3.727 3.960 -0.075 0.000 0.254 196 G HA3 -0.188 3.727 3.960 -0.075 0.000 0.254 196 G C 0.427 175.414 174.900 0.146 0.000 0.988 196 G CA 0.028 45.176 45.100 0.080 0.000 0.625 196 G HN 1.136 nan 8.290 nan 0.000 0.527 197 G N 0.643 109.541 108.800 0.164 0.000 2.621 197 G HA2 0.634 4.549 3.960 -0.075 0.000 0.271 197 G HA3 0.634 4.549 3.960 -0.075 0.000 0.271 197 G C -2.150 172.884 174.900 0.223 0.000 1.236 197 G CA -0.296 44.913 45.100 0.183 0.000 0.958 197 G HN 0.378 nan 8.290 nan 0.000 0.512 198 P HA 0.355 nan 4.420 nan 0.000 0.290 198 P C -1.600 175.857 177.300 0.261 0.000 1.275 198 P CA -0.580 62.661 63.100 0.235 0.000 0.841 198 P CB 1.780 33.585 31.700 0.175 0.000 1.042 199 F N 4.253 124.282 119.950 0.132 0.000 2.427 199 F HA 0.442 4.924 4.527 -0.075 0.000 0.348 199 F C -0.666 175.177 175.800 0.072 0.000 1.125 199 F CA -0.599 57.435 58.000 0.058 0.000 0.989 199 F CB 0.993 39.943 39.000 -0.084 0.000 1.165 199 F HN 0.197 nan 8.300 nan 0.000 0.442 200 V N 4.179 123.951 119.914 -0.236 0.000 3.046 200 V HA 0.721 4.796 4.120 -0.075 0.000 0.316 200 V C -0.784 175.274 176.094 -0.060 0.000 1.104 200 V CA -0.959 61.314 62.300 -0.045 0.000 1.006 200 V CB 2.119 33.959 31.823 0.029 0.000 1.058 200 V HN 0.877 nan 8.190 nan 0.000 0.440 201 M N 2.101 121.757 119.600 0.093 0.000 2.550 201 M HA 0.541 4.976 4.480 -0.075 0.000 0.292 201 M C -0.968 175.253 176.300 -0.132 0.000 1.221 201 M CA -0.570 54.729 55.300 -0.002 0.000 0.873 201 M CB 2.849 35.433 32.600 -0.026 0.000 1.727 201 M HN 0.804 nan 8.290 nan 0.000 0.459 202 K N 1.038 121.125 120.400 -0.521 0.000 2.240 202 K HA 0.403 4.677 4.320 -0.075 0.000 0.271 202 K C 0.103 176.450 176.600 -0.422 0.000 1.018 202 K CA -0.167 55.592 56.287 -0.881 0.000 0.874 202 K CB 1.684 33.258 32.500 -1.542 0.000 1.098 202 K HN 0.744 nan 8.250 nan 0.000 0.458 203 S N 3.609 119.172 115.700 -0.229 0.000 2.154 203 S HA -0.152 4.273 4.470 -0.075 0.000 0.154 203 S C 0.827 175.331 174.600 -0.159 0.000 1.392 203 S CA 1.225 59.349 58.200 -0.126 0.000 2.418 203 S CB -0.426 62.792 63.200 0.030 0.000 0.325 203 S HN 1.026 nan 8.310 nan 0.000 0.348 204 N N 0.540 119.232 118.700 -0.013 0.000 2.231 204 N HA -0.374 4.321 4.740 -0.075 0.000 0.232 204 N C -0.252 175.249 175.510 -0.014 0.000 1.357 204 N CA 1.191 54.243 53.050 0.004 0.000 0.795 204 N CB -1.657 36.856 38.487 0.044 0.000 1.266 204 N HN 0.649 nan 8.380 nan 0.000 0.616 205 N N -1.185 117.480 118.700 -0.057 0.000 2.714 205 N HA -0.188 4.507 4.740 -0.075 0.000 0.250 205 N C -0.787 174.641 175.510 -0.136 0.000 1.117 205 N CA 1.428 54.412 53.050 -0.110 0.000 0.719 205 N CB -0.715 37.736 38.487 -0.061 0.000 1.081 205 N HN 0.581 nan 8.380 nan 0.000 0.557 206 R N -1.013 119.410 120.500 -0.128 0.000 2.643 206 R HA 0.469 4.764 4.340 -0.075 0.000 0.272 206 R C -0.496 175.622 176.300 -0.303 0.000 0.995 206 R CA -0.578 55.422 56.100 -0.167 0.000 1.032 206 R CB 0.754 30.903 30.300 -0.252 0.000 1.126 206 R HN 0.109 nan 8.270 nan 0.000 0.505 207 W N 1.271 122.424 121.300 -0.245 0.000 2.390 207 W HA 0.325 4.944 4.660 -0.069 0.000 0.312 207 W C -0.606 175.598 176.519 -0.526 0.000 1.123 207 W CA -0.083 57.092 57.345 -0.283 0.000 1.202 207 W CB 0.629 29.904 29.460 -0.307 0.000 1.251 207 W HN 0.384 nan 8.180 nan 0.000 0.511 208 Y N 1.134 121.397 120.300 -0.063 0.000 2.429 208 Y HA 0.243 4.748 4.550 -0.074 0.000 0.342 208 Y C 0.162 176.007 175.900 -0.091 0.000 1.004 208 Y CA -1.318 56.722 58.100 -0.100 0.000 1.075 208 Y CB 1.917 40.332 38.460 -0.075 0.000 1.214 208 Y HN 0.292 nan 8.280 nan 0.000 0.455 209 Q N 3.405 123.238 119.800 0.055 0.000 2.377 209 Q HA 0.199 4.494 4.340 -0.075 0.000 0.249 209 Q C 0.070 176.180 176.000 0.183 0.000 1.005 209 Q CA -0.428 55.418 55.803 0.073 0.000 0.912 209 Q CB 0.621 29.371 28.738 0.019 0.000 1.223 209 Q HN 0.773 nan 8.270 nan 0.000 0.459 210 M N 1.795 121.536 119.600 0.235 0.000 2.334 210 M HA 0.227 4.662 4.480 -0.075 0.000 0.266 210 M C 0.811 177.296 176.300 0.308 0.000 1.082 210 M CA 0.643 56.064 55.300 0.202 0.000 1.141 210 M CB -0.174 32.502 32.600 0.127 0.000 1.380 210 M HN 0.564 nan 8.290 nan 0.000 0.440 211 G N 0.081 109.163 108.800 0.470 0.000 2.694 211 G HA2 0.709 4.624 3.960 -0.075 0.000 0.290 211 G HA3 0.709 4.624 3.960 -0.075 0.000 0.290 211 G C -1.428 173.707 174.900 0.392 0.000 1.386 211 G CA -0.632 44.745 45.100 0.462 0.000 0.872 211 G HN 0.131 nan 8.290 nan 0.000 0.475 212 I N 0.977 121.747 120.570 0.333 0.000 2.418 212 I HA 0.236 4.361 4.170 -0.075 0.000 0.287 212 I C 0.052 176.332 176.117 0.271 0.000 1.008 212 I CA -1.007 60.467 61.300 0.290 0.000 1.104 212 I CB 2.154 40.288 38.000 0.224 0.000 1.264 212 I HN 0.105 nan 8.210 nan 0.000 0.438 213 V N 5.496 125.579 119.914 0.282 0.000 2.509 213 V HA -0.064 4.011 4.120 -0.075 0.000 0.297 213 V C 0.888 176.999 176.094 0.028 0.000 1.014 213 V CA 0.769 63.107 62.300 0.063 0.000 1.127 213 V CB 0.686 32.598 31.823 0.148 0.000 0.925 213 V HN 0.964 nan 8.190 nan 0.000 0.480 214 S N 5.026 120.635 115.700 -0.152 0.000 2.998 214 S HA 0.366 4.791 4.470 -0.075 0.000 0.208 214 S C -0.046 174.641 174.600 0.145 0.000 0.876 214 S CA 0.003 58.271 58.200 0.112 0.000 0.836 214 S CB 0.521 63.806 63.200 0.143 0.000 0.817 214 S HN 0.886 nan 8.310 nan 0.000 0.631 215 W N 0.022 121.253 121.300 -0.116 0.000 3.025 215 W HA 0.661 5.276 4.660 -0.076 0.000 0.343 215 W C -0.661 175.847 176.519 -0.019 0.000 1.246 215 W CA -0.676 56.608 57.345 -0.102 0.000 1.178 215 W CB 0.413 29.780 29.460 -0.156 0.000 1.463 215 W HN 0.530 nan 8.180 nan 0.000 0.578 216 G N 0.481 109.397 108.800 0.195 0.000 2.623 216 G HA2 0.498 4.413 3.960 -0.075 0.000 0.290 216 G HA3 0.498 4.413 3.960 -0.075 0.000 0.290 216 G C -1.896 173.164 174.900 0.266 0.000 1.437 216 G CA -0.855 44.294 45.100 0.082 0.000 0.798 216 G HN 0.498 nan 8.290 nan 0.000 0.488 220 c N 0.625 119.244 118.600 0.031 0.000 3.181 220 c HA 0.777 5.302 4.570 -0.075 0.000 0.216 220 c C 0.017 174.117 174.090 0.017 0.000 1.834 220 c CA -0.604 55.741 56.329 0.027 0.000 1.208 220 c CB -1.176 41.356 42.510 0.037 0.000 2.103 220 c HN 0.636 nan 8.230 nan 0.000 0.579 221 R N 0.174 120.655 120.500 -0.032 0.000 3.681 221 R HA 0.127 4.422 4.340 -0.075 0.000 0.252 221 R C -2.175 174.074 176.300 -0.084 0.000 1.000 221 R CA -0.611 55.465 56.100 -0.039 0.000 1.056 221 R CB 0.828 31.113 30.300 -0.025 0.000 1.243 221 R HN 0.235 nan 8.270 nan 0.000 0.549 222 D N 0.181 120.543 120.400 -0.064 0.000 2.414 222 D HA 0.335 4.930 4.640 -0.075 0.000 0.242 222 D C 1.311 177.544 176.300 -0.113 0.000 1.129 222 D CA 1.939 55.889 54.000 -0.083 0.000 0.885 222 D CB 0.789 41.568 40.800 -0.035 0.000 1.198 222 D HN 0.736 nan 8.370 nan 0.000 0.437 223 G N 1.008 109.700 108.800 -0.181 0.000 2.179 223 G HA2 -0.253 3.662 3.960 -0.075 0.000 0.260 223 G HA3 -0.253 3.662 3.960 -0.075 0.000 0.260 223 G C 0.325 175.058 174.900 -0.278 0.000 0.977 223 G CA 0.172 45.179 45.100 -0.155 0.000 0.641 223 G HN 0.383 nan 8.290 nan 0.000 0.533 224 K N -0.828 119.298 120.400 -0.455 0.000 2.295 224 K HA 0.817 5.092 4.320 -0.075 0.000 0.239 224 K C -0.793 175.357 176.600 -0.749 0.000 0.991 224 K CA -0.625 55.449 56.287 -0.355 0.000 0.845 224 K CB 1.701 34.140 32.500 -0.103 0.000 1.197 224 K HN 0.211 nan 8.250 nan 0.000 0.441 225 Y N -1.799 118.497 120.300 -0.007 0.000 2.625 225 Y HA 0.426 4.930 4.550 -0.076 0.000 0.338 225 Y C 0.554 176.286 175.900 -0.279 0.000 1.123 225 Y CA -1.218 56.792 58.100 -0.150 0.000 1.046 225 Y CB 1.826 40.124 38.460 -0.269 0.000 1.299 225 Y HN 0.672 nan 8.280 nan 0.000 0.464 226 G N 0.611 109.315 108.800 -0.159 0.000 2.420 226 G HA2 0.533 4.448 3.960 -0.075 0.000 0.284 226 G HA3 0.533 4.448 3.960 -0.075 0.000 0.284 226 G C -1.642 172.771 174.900 -0.813 0.000 1.177 226 G CA -0.229 44.646 45.100 -0.375 0.000 0.841 226 G HN 0.304 nan 8.290 nan 0.000 0.527 227 F N 0.275 119.618 119.950 -1.011 0.000 2.469 227 F HA 0.547 5.029 4.527 -0.076 0.000 0.332 227 F C -0.506 174.608 175.800 -1.144 0.000 1.103 227 F CA -0.451 56.924 58.000 -1.042 0.000 0.979 227 F CB 2.098 40.193 39.000 -1.509 0.000 1.137 227 F HN 0.317 nan 8.300 nan 0.000 0.463 228 Y N 0.032 119.946 120.300 -0.643 0.000 2.499 228 Y HA 0.421 4.925 4.550 -0.077 0.000 0.347 228 Y C 0.204 175.900 175.900 -0.340 0.000 0.987 228 Y CA -1.367 56.366 58.100 -0.611 0.000 1.044 228 Y CB 1.723 39.428 38.460 -1.258 0.000 1.245 228 Y HN 0.397 nan 8.280 nan 0.000 0.461 229 T N 2.670 117.261 114.554 0.063 0.000 2.834 229 T HA -0.029 4.276 4.350 -0.075 0.000 0.298 229 T C -0.233 174.635 174.700 0.281 0.000 0.966 229 T CA -0.104 62.102 62.100 0.177 0.000 1.141 229 T CB -0.229 68.751 68.868 0.186 0.000 0.905 229 T HN 0.446 nan 8.240 nan 0.000 0.535 230 H N 4.540 123.762 119.070 0.254 0.000 3.089 230 H HA 0.141 4.652 4.556 -0.075 0.000 0.262 230 H C 1.010 176.484 175.328 0.244 0.000 1.160 230 H CA -0.429 55.823 56.048 0.339 0.000 1.482 230 H CB 0.086 30.011 29.762 0.271 0.000 1.511 230 H HN 0.386 nan 8.280 nan 0.000 0.483 231 V N 6.263 126.420 119.914 0.406 0.000 2.295 231 V HA -0.285 3.790 4.120 -0.075 0.000 0.246 231 V C 2.234 178.547 176.094 0.366 0.000 1.049 231 V CA 1.815 64.321 62.300 0.343 0.000 1.024 231 V CB -0.877 31.117 31.823 0.286 0.000 0.648 231 V HN 0.608 nan 8.190 nan 0.000 0.447 232 F N 1.478 121.628 119.950 0.333 0.000 2.126 232 F HA -0.183 4.298 4.527 -0.076 0.000 0.299 232 F C 2.564 178.467 175.800 0.172 0.000 1.096 232 F CA 1.640 59.782 58.000 0.237 0.000 1.255 232 F CB -0.414 38.715 39.000 0.215 0.000 0.997 232 F HN -0.016 nan 8.300 nan 0.000 0.479 233 R N 0.313 120.738 120.500 -0.126 0.000 2.200 233 R HA -0.087 4.208 4.340 -0.075 0.000 0.234 233 R C 1.716 177.897 176.300 -0.199 0.000 1.127 233 R CA 1.193 57.082 56.100 -0.352 0.000 0.989 233 R CB -0.784 29.308 30.300 -0.346 0.000 0.869 233 R HN 0.385 nan 8.270 nan 0.000 0.459 234 L N -0.225 120.980 121.223 -0.029 0.000 2.857 234 L HA 0.188 4.483 4.340 -0.075 0.000 0.249 234 L C 1.947 178.915 176.870 0.163 0.000 1.172 234 L CA -0.077 54.818 54.840 0.092 0.000 0.980 234 L CB 0.196 42.344 42.059 0.149 0.000 1.299 234 L HN -0.075 nan 8.230 nan 0.000 0.535 235 K N 1.490 121.906 120.400 0.027 0.000 2.147 235 K HA -0.201 4.074 4.320 -0.075 0.000 0.205 235 K C 2.390 179.015 176.600 0.042 0.000 1.049 235 K CA 1.620 57.945 56.287 0.063 0.000 0.936 235 K CB 0.141 32.687 32.500 0.076 0.000 0.722 235 K HN 0.313 nan 8.250 nan 0.000 0.446 236 K N 0.065 120.474 120.400 0.015 0.000 2.211 236 K HA -0.175 4.099 4.320 -0.075 0.000 0.203 236 K C 1.409 178.046 176.600 0.061 0.000 1.050 236 K CA 1.386 57.683 56.287 0.017 0.000 0.945 236 K CB -1.039 31.462 32.500 0.001 0.000 0.732 236 K HN 0.546 nan 8.250 nan 0.000 0.451 237 W N 0.521 121.809 121.300 -0.019 0.000 2.443 237 W HA 0.062 4.676 4.660 -0.077 0.000 0.296 237 W C 1.608 178.100 176.519 -0.045 0.000 1.202 237 W CA 1.033 58.369 57.345 -0.014 0.000 1.312 237 W CB 0.016 29.526 29.460 0.082 0.000 1.120 237 W HN 0.186 nan 8.180 nan 0.000 0.536 238 I N 0.995 121.519 120.570 -0.077 0.000 2.118 238 I HA -0.433 3.692 4.170 -0.075 0.000 0.241 238 I C 2.594 178.447 176.117 -0.440 0.000 1.070 238 I CA 2.083 63.180 61.300 -0.337 0.000 1.327 238 I CB -0.830 37.146 38.000 -0.041 0.000 1.034 238 I HN 0.108 nan 8.210 nan 0.000 0.405 239 Q N 0.483 120.130 119.800 -0.255 0.000 2.045 239 Q HA -0.302 3.992 4.340 -0.075 0.000 0.206 239 Q C 2.270 178.076 176.000 -0.322 0.000 0.991 239 Q CA 1.918 57.575 55.803 -0.244 0.000 0.851 239 Q CB -0.302 28.359 28.738 -0.128 0.000 0.911 239 Q HN 0.394 nan 8.270 nan 0.000 0.418 240 K N 0.441 120.652 120.400 -0.314 0.000 2.020 240 K HA -0.209 4.065 4.320 -0.075 0.000 0.212 240 K C 2.020 178.324 176.600 -0.493 0.000 1.050 240 K CA 1.732 57.817 56.287 -0.337 0.000 0.929 240 K CB -0.121 32.224 32.500 -0.258 0.000 0.714 240 K HN 0.045 nan 8.250 nan 0.000 0.443 241 V N 1.421 120.936 119.914 -0.664 0.000 2.295 241 V HA -0.255 3.819 4.120 -0.075 0.000 0.246 241 V C 2.315 178.040 176.094 -0.614 0.000 1.049 241 V CA 1.792 63.683 62.300 -0.680 0.000 1.024 241 V CB -0.312 30.940 31.823 -0.953 0.000 0.648 241 V HN 0.343 nan 8.190 nan 0.000 0.447 242 I N 1.328 121.464 120.570 -0.724 0.000 2.142 242 I HA -0.276 3.849 4.170 -0.075 0.000 0.240 242 I C 2.378 178.278 176.117 -0.362 0.000 1.078 242 I CA 2.333 63.187 61.300 -0.743 0.000 1.343 242 I CB -0.532 36.982 38.000 -0.810 0.000 1.046 242 I HN 0.576 nan 8.210 nan 0.000 0.405 243 D N -0.109 120.096 120.400 -0.326 0.000 2.183 243 D HA -0.278 4.317 4.640 -0.075 0.000 0.203 243 D C 2.059 178.207 176.300 -0.252 0.000 0.969 243 D CA 0.847 54.717 54.000 -0.218 0.000 0.842 243 D CB -0.407 40.284 40.800 -0.182 0.000 0.957 243 D HN 0.374 nan 8.370 nan 0.000 0.484 244 Q N -0.932 118.597 119.800 -0.451 0.000 2.311 244 Q HA 0.022 4.316 4.340 -0.075 0.000 0.203 244 Q C 0.295 175.873 176.000 -0.704 0.000 0.954 244 Q CA 0.662 56.071 55.803 -0.657 0.000 0.885 244 Q CB 0.033 28.177 28.738 -0.991 0.000 0.963 244 Q HN 0.440 nan 8.270 nan 0.000 0.471 245 F N -0.137 119.787 119.950 -0.043 0.000 2.805 245 F HA 0.405 4.887 4.527 -0.075 0.000 0.317 245 F C 0.744 176.703 175.800 0.265 0.000 1.146 245 F CA -0.249 57.814 58.000 0.105 0.000 1.265 245 F CB 1.026 40.087 39.000 0.102 0.000 0.992 245 F HN 0.138 nan 8.300 nan 0.000 0.511 246 G N 0.000 108.966 108.800 0.276 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 45.282 45.100 0.304 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925