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 1zgi_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 0.000 174.093 174.090 0.006 0.000 1.270 1 c CA 0.000 56.284 56.329 -0.075 0.000 1.963 1 c CB 0.000 42.427 42.510 -0.139 0.000 2.134 2 G N 0.786 109.613 108.800 0.045 0.000 2.196 2 G HA2 -0.218 3.702 3.960 -0.067 0.000 0.268 2 G HA3 -0.218 3.702 3.960 -0.067 0.000 0.268 2 G C -0.263 174.857 174.900 0.366 0.000 0.975 2 G CA 0.854 46.019 45.100 0.108 0.000 0.648 2 G HN 1.351 nan 8.290 nan 0.000 0.538 3 L N 0.753 122.183 121.223 0.345 0.000 2.276 3 L HA 0.476 4.776 4.340 -0.067 0.000 0.286 3 L C 0.805 177.709 176.870 0.058 0.000 1.024 3 L CA -0.893 54.081 54.840 0.224 0.000 0.826 3 L CB 1.265 43.394 42.059 0.117 0.000 1.211 3 L HN 0.077 nan 8.230 nan 0.000 0.422 4 R N 4.053 124.642 120.500 0.148 0.000 2.298 4 R HA 0.165 4.465 4.340 -0.067 0.000 0.310 4 R C -1.628 174.617 176.300 -0.091 0.000 1.068 4 R CA -1.589 54.512 56.100 0.002 0.000 0.957 4 R CB 0.779 31.155 30.300 0.127 0.000 1.003 4 R HN 0.312 nan 8.270 nan 0.000 0.454 5 P HA -0.200 nan 4.420 nan 0.000 0.216 5 P C 0.603 177.777 177.300 -0.210 0.000 1.157 5 P CA 1.455 64.418 63.100 -0.229 0.000 0.880 5 P CB 0.206 31.747 31.700 -0.264 0.000 0.791 6 L N -4.042 117.031 121.223 -0.251 0.000 2.612 6 L HA 0.117 4.417 4.340 -0.067 0.000 0.230 6 L C 1.122 177.510 176.870 -0.804 0.000 1.140 6 L CA 0.359 54.911 54.840 -0.479 0.000 0.896 6 L CB -0.279 41.442 42.059 -0.562 0.000 1.065 6 L HN -0.016 nan 8.230 nan 0.000 0.447 7 F N -0.947 118.962 119.950 -0.068 0.000 1.948 7 F HA 0.125 4.610 4.527 -0.071 0.000 0.221 7 F C 2.114 177.923 175.800 0.016 0.000 1.234 7 F CA -0.305 57.689 58.000 -0.010 0.000 1.301 7 F CB -0.151 38.865 39.000 0.026 0.000 1.848 7 F HN -0.297 nan 8.300 nan 0.000 0.260 8 E N 1.243 121.604 120.200 0.269 0.000 2.049 8 E HA -0.207 4.104 4.350 -0.067 0.000 0.198 8 E C 1.747 178.388 176.600 0.067 0.000 1.007 8 E CA 1.784 58.282 56.400 0.163 0.000 0.809 8 E CB -0.269 29.541 29.700 0.184 0.000 0.749 8 E HN 0.231 nan 8.360 nan 0.000 0.450 9 K N 0.173 120.587 120.400 0.023 0.000 2.281 9 K HA -0.134 4.146 4.320 -0.067 0.000 0.203 9 K C 1.280 177.861 176.600 -0.032 0.000 1.046 9 K CA 1.077 57.351 56.287 -0.021 0.000 0.938 9 K CB 0.004 32.465 32.500 -0.066 0.000 0.737 9 K HN 0.030 nan 8.250 nan 0.000 0.458 10 K N -0.181 120.194 120.400 -0.042 0.000 2.387 10 K HA 0.089 4.369 4.320 -0.067 0.000 0.203 10 K C 0.137 176.721 176.600 -0.027 0.000 1.030 10 K CA -0.006 56.248 56.287 -0.056 0.000 1.099 10 K CB 0.977 33.409 32.500 -0.113 0.000 0.863 10 K HN -0.082 nan 8.250 nan 0.000 0.529 11 S N 1.097 116.802 115.700 0.009 0.000 3.641 11 S HA -0.151 4.279 4.470 -0.067 0.000 0.346 11 S C -0.195 174.430 174.600 0.041 0.000 1.074 11 S CA 0.317 58.535 58.200 0.030 0.000 1.026 11 S CB -1.274 61.934 63.200 0.014 0.000 0.908 11 S HN 0.280 nan 8.310 nan 0.000 0.479 12 L N 1.320 122.578 121.223 0.059 0.000 2.334 12 L HA 0.657 4.957 4.340 -0.067 0.000 0.273 12 L C 0.568 177.605 176.870 0.278 0.000 1.013 12 L CA -0.647 54.245 54.840 0.087 0.000 0.816 12 L CB 1.592 43.620 42.059 -0.053 0.000 1.278 12 L HN 0.563 nan 8.230 nan 0.000 0.431 13 E N 2.650 123.019 120.200 0.282 0.000 2.639 13 E HA 0.819 5.129 4.350 -0.067 0.000 0.219 13 E C -0.652 176.133 176.600 0.307 0.000 0.800 13 E CA -0.676 55.905 56.400 0.303 0.000 1.002 13 E CB 1.579 31.371 29.700 0.152 0.000 1.621 13 E HN 0.344 nan 8.360 nan 0.000 0.396 17 V N 5.697 125.645 119.914 0.055 0.000 2.427 17 V HA 0.470 4.550 4.120 -0.067 0.000 0.286 17 V C 0.703 176.826 176.094 0.049 0.000 1.034 17 V CA -0.307 62.023 62.300 0.049 0.000 0.893 17 V CB 1.404 33.257 31.823 0.050 0.000 0.982 17 V HN 0.861 nan 8.190 nan 0.000 0.452 18 E N 1.519 121.741 120.200 0.036 0.000 2.637 18 E HA -0.177 4.133 4.350 -0.067 0.000 0.265 18 E C 0.517 177.136 176.600 0.032 0.000 1.073 18 E CA 1.027 57.445 56.400 0.029 0.000 0.778 18 E CB -1.228 28.489 29.700 0.028 0.000 1.362 18 E HN 0.984 nan 8.360 nan 0.000 0.413 19 G N -0.064 108.753 108.800 0.029 0.000 2.583 19 G HA2 0.671 4.591 3.960 -0.067 0.000 0.280 19 G HA3 0.671 4.591 3.960 -0.067 0.000 0.280 19 G C -0.006 174.899 174.900 0.010 0.000 1.376 19 G CA 0.318 45.432 45.100 0.022 0.000 1.043 19 G HN 0.305 nan 8.290 nan 0.000 0.538 20 S N -1.281 114.419 115.700 -0.001 0.000 2.667 20 S HA 0.484 4.914 4.470 -0.067 0.000 0.292 20 S C -1.149 173.443 174.600 -0.012 0.000 1.126 20 S CA -0.858 57.341 58.200 -0.001 0.000 0.881 20 S CB 2.135 65.336 63.200 0.003 0.000 1.132 20 S HN 0.449 nan 8.310 nan 0.000 0.492 21 D N 1.491 121.891 120.400 0.000 0.000 2.424 21 D HA 0.421 5.021 4.640 -0.067 0.000 0.244 21 D C 0.372 176.679 176.300 0.012 0.000 1.134 21 D CA 0.386 54.389 54.000 0.004 0.000 0.881 21 D CB 1.250 42.072 40.800 0.037 0.000 1.191 21 D HN 0.803 nan 8.370 nan 0.000 0.445 22 A N 3.040 125.863 122.820 0.004 0.000 2.340 22 A HA 0.189 4.469 4.320 -0.067 0.000 0.268 22 A C 0.465 178.131 177.584 0.137 0.000 1.100 22 A CA -0.421 51.623 52.037 0.012 0.000 0.803 22 A CB 0.517 19.484 19.000 -0.055 0.000 1.043 22 A HN 0.510 nan 8.150 nan 0.000 0.488 23 E N 0.963 121.204 120.200 0.067 0.000 2.371 23 E HA 0.235 4.545 4.350 -0.067 0.000 0.257 23 E C -0.201 176.455 176.600 0.093 0.000 1.134 23 E CA -0.623 55.840 56.400 0.106 0.000 0.919 23 E CB 0.567 30.363 29.700 0.159 0.000 1.025 23 E HN 0.483 nan 8.360 nan 0.000 0.438 24 I N 1.557 122.134 120.570 0.011 0.000 2.648 24 I HA -0.012 4.118 4.170 -0.067 0.000 0.284 24 I C 1.536 177.739 176.117 0.143 0.000 1.153 24 I CA 0.928 62.201 61.300 -0.046 0.000 1.426 24 I CB -0.289 37.660 38.000 -0.085 0.000 1.381 24 I HN 0.931 nan 8.210 nan 0.000 0.571 25 G N 5.165 114.055 108.800 0.151 0.000 2.168 25 G HA2 -0.358 3.562 3.960 -0.067 0.000 0.263 25 G HA3 -0.358 3.562 3.960 -0.067 0.000 0.263 25 G C 1.005 175.957 174.900 0.088 0.000 0.977 25 G CA 0.731 45.903 45.100 0.119 0.000 0.659 25 G HN 0.644 nan 8.290 nan 0.000 0.533 26 M N 0.023 119.603 119.600 -0.034 0.000 2.229 26 M HA 0.116 4.556 4.480 -0.067 0.000 0.264 26 M C 0.784 176.682 176.300 -0.670 0.000 1.063 26 M CA 1.963 57.026 55.300 -0.394 0.000 1.114 26 M CB 0.210 32.601 32.600 -0.349 0.000 1.387 26 M HN 0.184 nan 8.290 nan 0.000 0.420 27 S N 0.852 116.158 115.700 -0.658 0.000 2.204 27 S HA 0.279 4.709 4.470 -0.067 0.000 0.147 27 S C -1.986 171.993 174.600 -1.035 0.000 1.711 27 S CA -1.008 56.505 58.200 -1.145 0.000 1.274 27 S CB 0.893 63.665 63.200 -0.713 0.000 1.257 27 S HN 0.299 nan 8.310 nan 0.000 0.404 28 P HA -0.051 nan 4.420 nan 0.000 0.231 28 P C 0.521 177.676 177.300 -0.242 0.000 1.158 28 P CA 0.714 63.566 63.100 -0.415 0.000 0.763 28 P CB -0.257 31.300 31.700 -0.238 0.000 0.805 29 W N -1.012 120.289 121.300 0.002 0.000 3.211 29 W HA 0.422 5.048 4.660 -0.058 0.000 0.292 29 W C 0.585 177.131 176.519 0.046 0.000 1.268 29 W CA -0.672 56.681 57.345 0.013 0.000 1.702 29 W CB -1.417 28.032 29.460 -0.017 0.000 1.092 29 W HN -0.179 nan 8.180 nan 0.000 0.643 30 Q N 2.405 122.193 119.800 -0.019 0.000 2.274 30 Q HA 0.293 4.593 4.340 -0.067 0.000 0.280 30 Q C -0.708 175.421 176.000 0.216 0.000 1.047 30 Q CA 0.307 56.161 55.803 0.086 0.000 0.907 30 Q CB 0.853 29.515 28.738 -0.125 0.000 1.171 30 Q HN 0.130 nan 8.270 nan 0.000 0.381 31 V N 5.527 125.606 119.914 0.275 0.000 2.769 31 V HA 0.485 4.565 4.120 -0.067 0.000 0.312 31 V C -0.361 175.973 176.094 0.400 0.000 1.061 31 V CA -0.917 61.564 62.300 0.302 0.000 0.931 31 V CB 1.920 33.885 31.823 0.238 0.000 1.010 31 V HN 0.945 nan 8.190 nan 0.000 0.433 32 M N 4.449 124.248 119.600 0.331 0.000 2.167 32 M HA 0.551 4.991 4.480 -0.067 0.000 0.333 32 M C -1.600 174.818 176.300 0.198 0.000 1.030 32 M CA -0.556 54.912 55.300 0.281 0.000 0.963 32 M CB 1.194 33.764 32.600 -0.051 0.000 1.589 32 M HN 0.559 nan 8.290 nan 0.000 0.431 33 L N 5.541 126.886 121.223 0.203 0.000 2.278 33 L HA 0.399 4.699 4.340 -0.067 0.000 0.287 33 L C -1.310 175.675 176.870 0.192 0.000 1.072 33 L CA -0.226 54.711 54.840 0.162 0.000 0.819 33 L CB 0.701 42.827 42.059 0.112 0.000 1.176 33 L HN 0.662 nan 8.230 nan 0.000 0.435 34 F N 4.653 124.606 119.950 0.005 0.000 2.482 34 F HA 0.481 4.979 4.527 -0.049 0.000 0.331 34 F C 0.390 176.183 175.800 -0.012 0.000 1.115 34 F CA -0.572 57.418 58.000 -0.016 0.000 0.955 34 F CB 1.276 40.256 39.000 -0.034 0.000 1.136 34 F HN 0.403 nan 8.300 nan 0.000 0.452 35 R N 1.769 121.973 120.500 -0.492 0.000 2.519 35 R HA 0.421 4.721 4.340 -0.067 0.000 0.244 35 R C -0.256 175.834 176.300 -0.349 0.000 1.241 35 R CA -0.521 55.383 56.100 -0.326 0.000 1.120 35 R CB 0.696 30.820 30.300 -0.293 0.000 1.333 35 R HN 0.691 nan 8.270 nan 0.000 0.587 36 S N 2.786 118.447 115.700 -0.065 0.000 2.887 36 S HA 0.036 4.466 4.470 -0.067 0.000 0.337 36 S C -1.788 172.768 174.600 -0.074 0.000 1.209 36 S CA -0.753 57.412 58.200 -0.058 0.000 1.186 36 S CB -0.229 62.949 63.200 -0.036 0.000 0.925 36 S HN 0.397 nan 8.310 nan 0.000 0.522 37 P HA 0.190 nan 4.420 nan 0.000 0.278 37 P C -0.823 176.377 177.300 -0.167 0.000 1.266 37 P CA -0.756 62.289 63.100 -0.091 0.000 0.807 37 P CB 0.612 32.267 31.700 -0.074 0.000 1.094 38 Q N 1.037 120.752 119.800 -0.142 0.000 2.324 38 Q HA 0.174 4.474 4.340 -0.067 0.000 0.257 38 Q C 0.220 175.967 176.000 -0.421 0.000 1.080 38 Q CA 0.330 55.969 55.803 -0.274 0.000 0.907 38 Q CB 0.256 29.056 28.738 0.104 0.000 1.274 38 Q HN 0.494 nan 8.270 nan 0.000 0.434 39 E N 1.300 120.985 120.200 -0.858 0.000 2.423 39 E HA 0.372 4.682 4.350 -0.067 0.000 0.280 39 E C -1.444 174.804 176.600 -0.587 0.000 1.030 39 E CA -1.089 54.996 56.400 -0.524 0.000 0.812 39 E CB 0.851 30.401 29.700 -0.251 0.000 1.313 39 E HN 0.277 nan 8.360 nan 0.000 0.456 40 L N 2.478 123.595 121.223 -0.177 0.000 2.361 40 L HA 0.224 4.524 4.340 -0.067 0.000 0.278 40 L C -0.271 176.584 176.870 -0.025 0.000 1.113 40 L CA 0.135 54.968 54.840 -0.011 0.000 0.849 40 L CB 0.269 42.378 42.059 0.082 0.000 1.155 40 L HN 0.814 nan 8.230 nan 0.000 0.452 41 L N 3.785 125.003 121.223 -0.009 0.000 2.185 41 L HA 0.214 4.514 4.340 -0.067 0.000 0.198 41 L C 0.406 177.305 176.870 0.049 0.000 1.079 41 L CA 0.362 55.201 54.840 -0.002 0.000 0.780 41 L CB 0.025 42.073 42.059 -0.018 0.000 0.955 41 L HN 0.634 nan 8.230 nan 0.000 0.462 42 c N -2.130 116.522 118.600 0.088 0.000 3.284 42 c HA 0.600 5.130 4.570 -0.067 0.000 0.348 42 c C 0.356 174.557 174.090 0.185 0.000 1.448 42 c CA -1.045 55.350 56.329 0.110 0.000 1.223 42 c CB 0.852 43.384 42.510 0.037 0.000 1.588 42 c HN 0.447 nan 8.230 nan 0.000 0.451 43 G N -0.134 108.776 108.800 0.183 0.000 2.522 43 G HA2 0.846 4.766 3.960 -0.067 0.000 0.304 43 G HA3 0.846 4.766 3.960 -0.067 0.000 0.304 43 G C -0.633 174.378 174.900 0.186 0.000 1.210 43 G CA 0.451 45.685 45.100 0.224 0.000 0.960 43 G HN 1.697 nan 8.290 nan 0.000 0.497 44 A N -0.960 121.983 122.820 0.206 0.000 2.483 44 A HA 0.820 5.100 4.320 -0.067 0.000 0.294 44 A C -0.453 177.264 177.584 0.221 0.000 1.077 44 A CA 0.165 52.318 52.037 0.194 0.000 0.633 44 A CB 0.923 20.034 19.000 0.185 0.000 1.318 44 A HN 2.153 nan 8.150 nan 0.000 0.455 45 S N -0.641 115.191 115.700 0.220 0.000 2.546 45 S HA 0.686 5.116 4.470 -0.067 0.000 0.274 45 S C -1.297 173.444 174.600 0.235 0.000 1.121 45 S CA -0.567 57.783 58.200 0.250 0.000 0.887 45 S CB 1.447 64.779 63.200 0.219 0.000 1.094 45 S HN 1.901 nan 8.310 nan 0.000 0.474 46 L N 3.277 124.657 121.223 0.262 0.000 2.260 46 L HA 0.572 4.872 4.340 -0.067 0.000 0.289 46 L C 0.429 177.407 176.870 0.180 0.000 1.057 46 L CA -0.401 54.577 54.840 0.231 0.000 0.811 46 L CB 0.511 42.709 42.059 0.232 0.000 1.184 46 L HN 0.855 nan 8.230 nan 0.000 0.429 47 I N 1.420 122.098 120.570 0.180 0.000 4.082 47 I HA 0.441 4.571 4.170 -0.067 0.000 0.337 47 I C 0.238 176.437 176.117 0.137 0.000 1.352 47 I CA 0.186 61.556 61.300 0.116 0.000 1.097 47 I CB -0.008 38.056 38.000 0.107 0.000 1.048 47 I HN 0.596 nan 8.210 nan 0.000 0.393 48 S N 0.242 116.077 115.700 0.225 0.000 2.656 48 S HA 0.169 4.599 4.470 -0.067 0.000 0.265 48 S C -0.248 174.583 174.600 0.384 0.000 1.132 48 S CA -0.027 58.351 58.200 0.296 0.000 0.819 48 S CB 0.877 64.287 63.200 0.351 0.000 1.119 48 S HN 0.260 nan 8.310 nan 0.000 0.476 49 D N -0.027 120.618 120.400 0.409 0.000 2.348 49 D HA 0.063 4.663 4.640 -0.067 0.000 0.216 49 D C 1.288 177.655 176.300 0.111 0.000 0.970 49 D CA 0.729 54.879 54.000 0.251 0.000 0.889 49 D CB -0.040 40.707 40.800 -0.088 0.000 0.912 49 D HN 0.403 nan 8.370 nan 0.000 0.524 50 R N -1.732 118.827 120.500 0.097 0.000 2.487 50 R HA 0.285 4.585 4.340 -0.067 0.000 0.272 50 R C -1.122 174.992 176.300 -0.310 0.000 0.928 50 R CA -0.249 55.768 56.100 -0.137 0.000 1.077 50 R CB 0.323 30.481 30.300 -0.237 0.000 1.265 50 R HN 0.088 nan 8.270 nan 0.000 0.537 51 W N -0.333 121.029 121.300 0.103 0.000 2.666 51 W HA 0.611 5.232 4.660 -0.066 0.000 0.334 51 W C -0.861 175.724 176.519 0.111 0.000 1.051 51 W CA -0.829 56.574 57.345 0.096 0.000 1.224 51 W CB 1.835 31.336 29.460 0.068 0.000 1.405 51 W HN -0.405 nan 8.180 nan 0.000 0.513 52 V N 4.292 124.424 119.914 0.364 0.000 2.656 52 V HA 0.458 4.538 4.120 -0.067 0.000 0.307 52 V C -1.007 175.256 176.094 0.281 0.000 1.051 52 V CA -1.065 61.398 62.300 0.273 0.000 0.893 52 V CB 1.639 33.583 31.823 0.203 0.000 0.999 52 V HN 0.363 nan 8.190 nan 0.000 0.426 53 L N 4.245 125.611 121.223 0.237 0.000 2.329 53 L HA 0.907 5.207 4.340 -0.067 0.000 0.279 53 L C -0.101 176.883 176.870 0.191 0.000 1.014 53 L CA 0.846 55.818 54.840 0.220 0.000 0.814 53 L CB 1.915 44.093 42.059 0.198 0.000 1.257 53 L HN 0.861 nan 8.230 nan 0.000 0.424 54 T N 2.796 117.454 114.554 0.172 0.000 2.671 54 T HA 0.789 5.099 4.350 -0.067 0.000 0.300 54 T C -1.403 173.347 174.700 0.082 0.000 1.238 54 T CA -0.063 62.111 62.100 0.123 0.000 1.020 54 T CB 1.148 70.074 68.868 0.096 0.000 1.503 54 T HN 0.864 nan 8.240 nan 0.000 0.497 55 A N 0.807 123.635 122.820 0.014 0.000 2.328 55 A HA 0.688 4.968 4.320 -0.067 0.000 0.284 55 A C 1.498 178.993 177.584 -0.149 0.000 1.160 55 A CA 0.287 52.301 52.037 -0.038 0.000 0.818 55 A CB 0.162 19.127 19.000 -0.059 0.000 1.087 55 A HN 1.213 nan 8.150 nan 0.000 0.504 56 A N 1.631 124.324 122.820 -0.211 0.000 2.024 56 A HA -0.175 4.105 4.320 -0.067 0.000 0.220 56 A C 1.761 179.129 177.584 -0.359 0.000 1.164 56 A CA 1.774 53.569 52.037 -0.403 0.000 0.643 56 A CB -0.923 17.553 19.000 -0.873 0.000 0.806 56 A HN 1.095 nan 8.150 nan 0.000 0.451 57 H N -2.157 116.787 119.070 -0.209 0.000 2.559 57 H HA -0.016 4.501 4.556 -0.066 0.000 0.273 57 H C 1.666 177.010 175.328 0.027 0.000 1.000 57 H CA 1.164 57.232 56.048 0.033 0.000 1.195 57 H CB -0.672 29.196 29.762 0.176 0.000 1.368 57 H HN 0.411 nan 8.280 nan 0.000 0.592 58 c N 1.146 119.509 118.600 -0.396 0.000 2.446 58 c HA 0.186 4.716 4.570 -0.067 0.000 0.279 58 c C 1.511 175.544 174.090 -0.095 0.000 1.366 58 c CA -0.084 56.090 56.329 -0.258 0.000 1.763 58 c CB -0.618 41.762 42.510 -0.216 0.000 1.929 58 c HN 0.363 nan 8.230 nan 0.000 0.509 59 L N 0.036 121.211 121.223 -0.079 0.000 2.335 59 L HA 0.458 4.758 4.340 -0.067 0.000 0.268 59 L C 0.746 177.597 176.870 -0.030 0.000 1.016 59 L CA -0.265 54.549 54.840 -0.044 0.000 0.805 59 L CB 0.860 42.897 42.059 -0.037 0.000 1.311 59 L HN 0.111 nan 8.230 nan 0.000 0.456 60 T N -3.580 110.955 114.554 -0.031 0.000 2.893 60 T HA 0.265 4.575 4.350 -0.067 0.000 0.279 60 T C 0.700 175.383 174.700 -0.030 0.000 0.991 60 T CA -0.610 61.470 62.100 -0.033 0.000 0.950 60 T CB 1.238 70.087 68.868 -0.031 0.000 1.223 60 T HN 0.490 nan 8.240 nan 0.000 0.585 61 E N 0.506 120.685 120.200 -0.036 0.000 2.110 61 E HA -0.054 4.256 4.350 -0.067 0.000 0.193 61 E C 1.812 178.401 176.600 -0.018 0.000 0.988 61 E CA 1.258 57.640 56.400 -0.030 0.000 0.804 61 E CB -0.574 29.100 29.700 -0.042 0.000 0.745 61 E HN 0.621 nan 8.360 nan 0.000 0.458 62 N N 0.549 119.238 118.700 -0.018 0.000 2.550 62 N HA -0.057 4.643 4.740 -0.067 0.000 0.186 62 N C 0.335 175.840 175.510 -0.010 0.000 1.110 62 N CA 0.635 53.678 53.050 -0.012 0.000 0.912 62 N CB 0.240 38.719 38.487 -0.014 0.000 0.968 62 N HN 0.140 nan 8.380 nan 0.000 0.448 63 D N -0.470 119.922 120.400 -0.013 0.000 2.367 63 D HA 0.124 4.724 4.640 -0.067 0.000 0.207 63 D C 0.253 176.548 176.300 -0.009 0.000 1.034 63 D CA 0.330 54.321 54.000 -0.016 0.000 0.861 63 D CB 0.870 41.654 40.800 -0.026 0.000 0.943 63 D HN 0.225 nan 8.370 nan 0.000 0.515 64 L N 0.292 121.518 121.223 0.005 0.000 2.303 64 L HA 0.577 4.877 4.340 -0.067 0.000 0.266 64 L C -0.404 176.501 176.870 0.057 0.000 1.011 64 L CA -0.888 53.969 54.840 0.028 0.000 0.818 64 L CB 2.233 44.307 42.059 0.025 0.000 1.326 64 L HN -0.310 nan 8.230 nan 0.000 0.435 65 L N 0.971 122.256 121.223 0.104 0.000 2.409 65 L HA 0.620 4.920 4.340 -0.067 0.000 0.262 65 L C -1.125 175.821 176.870 0.127 0.000 0.992 65 L CA -0.879 54.029 54.840 0.115 0.000 0.817 65 L CB 2.870 45.023 42.059 0.157 0.000 1.350 65 L HN 0.233 nan 8.230 nan 0.000 0.411 66 V N 2.602 122.571 119.914 0.091 0.000 2.384 66 V HA 0.460 4.540 4.120 -0.067 0.000 0.287 66 V C -0.293 175.843 176.094 0.070 0.000 1.020 66 V CA -0.565 61.793 62.300 0.095 0.000 0.850 66 V CB 1.714 33.591 31.823 0.089 0.000 0.987 66 V HN 0.650 nan 8.190 nan 0.000 0.436 67 R N 5.659 126.196 120.500 0.060 0.000 2.288 67 R HA 0.655 4.955 4.340 -0.067 0.000 0.326 67 R C -1.009 175.329 176.300 0.064 0.000 0.959 67 R CA -0.375 55.730 56.100 0.010 0.000 0.834 67 R CB 1.485 31.720 30.300 -0.109 0.000 1.157 67 R HN 0.602 nan 8.270 nan 0.000 0.470 68 I N 0.747 121.364 120.570 0.078 0.000 2.460 68 I HA 0.407 4.537 4.170 -0.067 0.000 0.298 68 I C 1.092 177.273 176.117 0.107 0.000 0.989 68 I CA -0.444 60.929 61.300 0.123 0.000 1.173 68 I CB 1.968 40.053 38.000 0.141 0.000 1.338 68 I HN 0.879 nan 8.210 nan 0.000 0.456 69 G N 3.533 112.417 108.800 0.139 0.000 2.141 69 G HA2 -0.215 3.705 3.960 -0.067 0.000 0.242 69 G HA3 -0.215 3.705 3.960 -0.067 0.000 0.242 69 G C 0.167 175.122 174.900 0.092 0.000 0.982 69 G CA -0.371 44.807 45.100 0.131 0.000 0.662 69 G HN 0.601 nan 8.290 nan 0.000 0.527 70 K N -1.225 119.258 120.400 0.139 0.000 2.138 70 K HA 0.571 4.851 4.320 -0.067 0.000 0.251 70 K C 0.803 177.609 176.600 0.344 0.000 1.015 70 K CA -0.010 56.360 56.287 0.138 0.000 0.917 70 K CB 0.930 33.425 32.500 -0.008 0.000 1.021 70 K HN 0.343 nan 8.250 nan 0.000 0.485 71 H N -0.817 118.353 119.070 0.167 0.000 2.006 71 H HA 0.127 4.630 4.556 -0.088 0.000 0.189 71 H C -0.036 175.473 175.328 0.302 0.000 0.887 71 H CA 0.154 56.336 56.048 0.224 0.000 0.958 71 H CB 0.438 30.234 29.762 0.057 0.000 1.163 71 H HN 0.437 nan 8.280 nan 0.000 0.364 72 S N 0.758 116.518 115.700 0.101 0.000 2.548 72 S HA 0.151 4.581 4.470 -0.067 0.000 0.277 72 S C 1.397 175.888 174.600 -0.181 0.000 1.315 72 S CA -0.291 57.897 58.200 -0.019 0.000 1.050 72 S CB 0.921 64.111 63.200 -0.016 0.000 0.918 72 S HN 0.537 nan 8.310 nan 0.000 0.497 73 R N 2.117 122.493 120.500 -0.206 0.000 2.066 73 R HA -0.073 4.227 4.340 -0.067 0.000 0.232 73 R C 1.980 178.090 176.300 -0.317 0.000 1.131 73 R CA 2.231 58.045 56.100 -0.478 0.000 0.955 73 R CB -0.708 29.496 30.300 -0.159 0.000 0.851 73 R HN 0.832 nan 8.270 nan 0.000 0.432 74 T N -1.354 113.111 114.554 -0.147 0.000 3.040 74 T HA 0.228 4.538 4.350 -0.067 0.000 0.252 74 T C 0.654 175.308 174.700 -0.076 0.000 1.064 74 T CA -0.474 61.576 62.100 -0.083 0.000 1.110 74 T CB 0.086 68.942 68.868 -0.021 0.000 0.921 74 T HN -0.015 nan 8.240 nan 0.000 0.480 75 R N 1.314 121.770 120.500 -0.073 0.000 2.594 75 R HA 0.368 4.668 4.340 -0.067 0.000 0.272 75 R C -0.069 176.199 176.300 -0.053 0.000 1.074 75 R CA -0.578 55.496 56.100 -0.042 0.000 1.105 75 R CB 0.098 30.376 30.300 -0.037 0.000 1.008 75 R HN 0.417 nan 8.270 nan 0.000 0.472 76 Y N 1.596 121.821 120.300 -0.125 0.000 2.576 76 Y HA 0.409 4.932 4.550 -0.044 0.000 0.406 76 Y C 0.022 175.856 175.900 -0.110 0.000 1.381 76 Y CA -0.676 57.339 58.100 -0.142 0.000 1.763 76 Y CB 0.752 39.138 38.460 -0.124 0.000 1.736 76 Y HN 0.565 nan 8.280 nan 0.000 0.634 77 R N 0.892 121.001 120.500 -0.652 0.000 2.579 77 R HA 0.216 4.516 4.340 -0.067 0.000 0.260 77 R C -0.816 175.329 176.300 -0.259 0.000 1.103 77 R CA 0.194 56.012 56.100 -0.469 0.000 0.942 77 R CB 0.433 30.656 30.300 -0.129 0.000 1.251 77 R HN 0.971 nan 8.270 nan 0.000 0.450 78 N N 1.998 120.590 118.700 -0.180 0.000 2.936 78 N HA -0.248 4.452 4.740 -0.067 0.000 0.236 78 N C 0.407 175.849 175.510 -0.113 0.000 0.930 78 N CA 1.439 54.429 53.050 -0.099 0.000 0.966 78 N CB -0.653 37.794 38.487 -0.067 0.000 1.090 78 N HN 0.529 nan 8.380 nan 0.000 0.592 79 I N 0.342 120.791 120.570 -0.201 0.000 3.518 79 I HA 0.014 4.144 4.170 -0.067 0.000 0.260 79 I C 1.066 177.094 176.117 -0.148 0.000 1.148 79 I CA -0.065 61.100 61.300 -0.225 0.000 1.440 79 I CB 0.078 37.835 38.000 -0.405 0.000 1.485 79 I HN 0.146 nan 8.210 nan 0.000 0.456 80 E N 2.938 123.015 120.200 -0.205 0.000 2.374 80 E HA 0.282 4.593 4.350 -0.067 0.000 0.260 80 E C -0.710 175.849 176.600 -0.068 0.000 1.101 80 E CA -0.476 55.849 56.400 -0.125 0.000 0.907 80 E CB 0.975 30.568 29.700 -0.179 0.000 1.014 80 E HN -0.059 nan 8.360 nan 0.000 0.427 81 K N 2.043 122.444 120.400 0.000 0.000 2.378 81 K HA 0.475 4.755 4.320 -0.067 0.000 0.252 81 K C -0.759 175.864 176.600 0.040 0.000 0.931 81 K CA -0.677 55.630 56.287 0.033 0.000 0.794 81 K CB 1.829 34.362 32.500 0.055 0.000 1.181 81 K HN 0.574 nan 8.250 nan 0.000 0.425 82 I N 1.434 122.033 120.570 0.049 0.000 2.433 82 I HA 0.318 4.448 4.170 -0.067 0.000 0.292 82 I C -0.170 175.967 176.117 0.034 0.000 1.001 82 I CA -0.539 60.784 61.300 0.037 0.000 1.119 82 I CB 2.001 40.022 38.000 0.035 0.000 1.289 82 I HN 0.351 nan 8.210 nan 0.000 0.438 83 S N 6.161 121.881 115.700 0.034 0.000 2.570 83 S HA 0.657 5.087 4.470 -0.067 0.000 0.286 83 S C -0.413 174.201 174.600 0.022 0.000 1.099 83 S CA -0.884 57.330 58.200 0.024 0.000 0.913 83 S CB 2.199 65.413 63.200 0.022 0.000 1.085 83 S HN 0.448 nan 8.310 nan 0.000 0.480 84 M N 1.804 121.409 119.600 0.008 0.000 2.368 84 M HA 0.495 4.935 4.480 -0.067 0.000 0.311 84 M C -0.945 175.350 176.300 -0.008 0.000 1.168 84 M CA -0.503 54.800 55.300 0.005 0.000 1.044 84 M CB 0.464 33.063 32.600 -0.002 0.000 1.506 84 M HN 0.396 nan 8.290 nan 0.000 0.475 85 L N 0.583 121.800 121.223 -0.011 0.000 2.322 85 L HA 0.310 4.610 4.340 -0.067 0.000 0.279 85 L C 0.999 177.843 176.870 -0.043 0.000 1.036 85 L CA -0.194 54.630 54.840 -0.027 0.000 0.807 85 L CB 1.458 43.508 42.059 -0.015 0.000 1.226 85 L HN 0.816 nan 8.230 nan 0.000 0.433 86 E N 1.419 121.581 120.200 -0.065 0.000 2.166 86 E HA 0.033 4.343 4.350 -0.067 0.000 0.192 86 E C -0.159 176.401 176.600 -0.066 0.000 0.967 86 E CA 0.546 56.911 56.400 -0.059 0.000 0.840 86 E CB 0.717 30.375 29.700 -0.069 0.000 0.795 86 E HN 0.416 nan 8.360 nan 0.000 0.470 87 K N 0.024 120.369 120.400 -0.092 0.000 2.572 87 K HA 0.381 4.661 4.320 -0.067 0.000 0.263 87 K C -1.859 174.594 176.600 -0.245 0.000 0.932 87 K CA -0.288 55.880 56.287 -0.198 0.000 0.838 87 K CB 1.312 33.670 32.500 -0.236 0.000 1.366 87 K HN -0.039 nan 8.250 nan 0.000 0.425 88 I N 3.974 124.337 120.570 -0.344 0.000 2.412 88 I HA 0.404 4.534 4.170 -0.067 0.000 0.296 88 I C -0.913 174.964 176.117 -0.401 0.000 0.987 88 I CA -0.927 60.252 61.300 -0.202 0.000 1.180 88 I CB 1.181 39.128 38.000 -0.088 0.000 1.340 88 I HN 0.549 nan 8.210 nan 0.000 0.455 89 Y N 6.181 126.554 120.300 0.122 0.000 2.332 89 Y HA 0.509 5.019 4.550 -0.067 0.000 0.326 89 Y C -0.161 175.933 175.900 0.324 0.000 0.978 89 Y CA -0.540 57.656 58.100 0.160 0.000 1.205 89 Y CB 1.274 39.770 38.460 0.060 0.000 1.131 89 Y HN 0.307 nan 8.280 nan 0.000 0.462 90 I N 3.299 124.067 120.570 0.330 0.000 2.385 90 I HA 0.168 4.298 4.170 -0.067 0.000 0.294 90 I C 0.359 176.537 176.117 0.101 0.000 0.988 90 I CA -0.936 60.476 61.300 0.186 0.000 1.265 90 I CB 0.816 38.881 38.000 0.109 0.000 1.388 90 I HN 0.591 nan 8.210 nan 0.000 0.480 91 H N 8.754 127.569 119.070 -0.425 0.000 3.070 91 H HA 0.022 4.537 4.556 -0.067 0.000 0.313 91 H C -1.591 173.596 175.328 -0.235 0.000 0.997 91 H CA -1.201 54.338 56.048 -0.848 0.000 1.438 91 H CB 1.205 30.393 29.762 -0.957 0.000 1.455 91 H HN 0.384 nan 8.280 nan 0.000 0.575 92 P HA -0.130 nan 4.420 nan 0.000 0.221 92 P C 0.379 177.798 177.300 0.199 0.000 1.145 92 P CA 1.243 64.408 63.100 0.108 0.000 0.795 92 P CB 0.285 32.020 31.700 0.059 0.000 0.775 93 R N -1.323 119.404 120.500 0.379 0.000 2.633 93 R HA 0.139 4.439 4.340 -0.067 0.000 0.348 93 R C 0.100 176.416 176.300 0.026 0.000 1.100 93 R CA -0.747 55.437 56.100 0.140 0.000 1.068 93 R CB -0.313 30.039 30.300 0.086 0.000 1.351 93 R HN 0.135 nan 8.270 nan 0.000 0.575 94 Y N 2.037 122.327 120.300 -0.017 0.000 2.632 94 Y HA 0.013 4.523 4.550 -0.066 0.000 0.329 94 Y C -0.020 175.869 175.900 -0.018 0.000 1.174 94 Y CA -0.695 57.386 58.100 -0.032 0.000 1.469 94 Y CB 0.223 38.731 38.460 0.081 0.000 1.242 94 Y HN -0.062 nan 8.280 nan 0.000 0.540 95 N N 8.626 127.163 118.700 -0.272 0.000 2.949 95 N HA 0.031 4.731 4.740 -0.067 0.000 0.243 95 N C -0.332 174.809 175.510 -0.615 0.000 1.113 95 N CA -0.516 52.239 53.050 -0.492 0.000 0.980 95 N CB -0.130 38.176 38.487 -0.300 0.000 1.256 95 N HN 0.848 nan 8.380 nan 0.000 0.508 96 W N 3.486 124.253 121.300 -0.889 0.000 2.423 96 W HA 0.175 4.795 4.660 -0.066 0.000 0.447 96 W C 0.892 177.207 176.519 -0.340 0.000 0.711 96 W CA -0.619 56.337 57.345 -0.648 0.000 2.283 96 W CB -0.896 28.187 29.460 -0.628 0.000 0.914 96 W HN 0.516 nan 8.180 nan 0.000 0.641 97 E N 3.197 123.195 120.200 -0.337 0.000 2.239 97 E HA -0.365 3.945 4.350 -0.067 0.000 0.240 97 E C 1.101 177.513 176.600 -0.314 0.000 1.079 97 E CA 3.134 59.366 56.400 -0.279 0.000 0.991 97 E CB -0.216 29.332 29.700 -0.253 0.000 0.863 97 E HN 0.431 nan 8.360 nan 0.000 0.491 98 N N -0.789 117.721 118.700 -0.317 0.000 2.241 98 N HA 0.091 4.791 4.740 -0.067 0.000 0.238 98 N C -0.050 175.240 175.510 -0.366 0.000 1.244 98 N CA 0.135 52.932 53.050 -0.423 0.000 0.880 98 N CB 0.129 38.432 38.487 -0.306 0.000 1.179 98 N HN 0.352 nan 8.380 nan 0.000 0.513 99 L N -0.089 121.003 121.223 -0.219 0.000 3.634 99 L HA -0.237 4.063 4.340 -0.067 0.000 0.423 99 L C -0.649 176.304 176.870 0.137 0.000 1.253 99 L CA 0.543 55.399 54.840 0.026 0.000 0.885 99 L CB -1.776 40.295 42.059 0.021 0.000 1.789 99 L HN 0.281 nan 8.230 nan 0.000 0.904 100 D N 1.281 121.702 120.400 0.036 0.000 2.389 100 D HA 0.307 4.907 4.640 -0.067 0.000 0.247 100 D C 0.901 177.233 176.300 0.052 0.000 1.128 100 D CA 0.224 54.248 54.000 0.040 0.000 0.884 100 D CB 0.488 41.263 40.800 -0.042 0.000 1.194 100 D HN 0.216 nan 8.370 nan 0.000 0.441 101 R N 1.817 122.321 120.500 0.008 0.000 3.332 101 R HA -0.200 4.100 4.340 -0.067 0.000 0.263 101 R C -0.881 175.426 176.300 0.011 0.000 1.053 101 R CA 0.427 56.457 56.100 -0.117 0.000 0.705 101 R CB -1.728 28.295 30.300 -0.463 0.000 1.166 101 R HN 0.472 nan 8.270 nan 0.000 0.427 102 D N 1.443 121.909 120.400 0.110 0.000 2.508 102 D HA 0.371 4.971 4.640 -0.067 0.000 0.224 102 D C -0.155 176.150 176.300 0.008 0.000 1.171 102 D CA 0.141 54.187 54.000 0.077 0.000 1.006 102 D CB 0.186 41.135 40.800 0.248 0.000 1.073 102 D HN 0.388 nan 8.370 nan 0.000 0.513 103 I N 1.142 121.661 120.570 -0.085 0.000 2.841 103 I HA 0.688 4.818 4.170 -0.067 0.000 0.298 103 I C -1.919 174.210 176.117 0.020 0.000 1.304 103 I CA -0.610 60.702 61.300 0.020 0.000 1.019 103 I CB 1.771 39.836 38.000 0.108 0.000 1.282 103 I HN 0.308 nan 8.210 nan 0.000 0.432 104 A N 6.769 129.697 122.820 0.178 0.000 2.604 104 A HA 0.779 5.059 4.320 -0.067 0.000 0.295 104 A C -2.176 175.629 177.584 0.370 0.000 1.067 104 A CA -0.512 51.699 52.037 0.289 0.000 0.683 104 A CB 1.666 20.741 19.000 0.126 0.000 1.281 104 A HN 0.619 nan 8.150 nan 0.000 0.407 105 L N 1.400 122.899 121.223 0.459 0.000 2.334 105 L HA 0.705 5.005 4.340 -0.067 0.000 0.273 105 L C -0.413 176.739 176.870 0.470 0.000 1.013 105 L CA -0.372 54.723 54.840 0.424 0.000 0.816 105 L CB 1.974 44.209 42.059 0.294 0.000 1.278 105 L HN 0.746 nan 8.230 nan 0.000 0.431 106 M N 3.298 123.161 119.600 0.438 0.000 2.197 106 M HA 0.373 4.813 4.480 -0.067 0.000 0.301 106 M C -0.816 175.567 176.300 0.137 0.000 0.987 106 M CA -0.513 54.947 55.300 0.266 0.000 0.921 106 M CB 2.333 35.028 32.600 0.158 0.000 1.569 106 M HN 0.363 nan 8.290 nan 0.000 0.431 107 K N 4.487 124.833 120.400 -0.090 0.000 2.253 107 K HA 0.547 4.827 4.320 -0.067 0.000 0.277 107 K C -1.023 175.389 176.600 -0.314 0.000 1.053 107 K CA -0.440 55.489 56.287 -0.597 0.000 0.892 107 K CB 0.839 32.923 32.500 -0.693 0.000 1.102 107 K HN 0.724 nan 8.250 nan 0.000 0.469 108 L N 4.682 125.724 121.223 -0.301 0.000 2.439 108 L HA 0.087 4.387 4.340 -0.067 0.000 0.269 108 L C 1.538 178.320 176.870 -0.147 0.000 1.179 108 L CA -0.120 54.628 54.840 -0.153 0.000 0.828 108 L CB 0.560 42.558 42.059 -0.101 0.000 1.106 108 L HN 0.711 nan 8.230 nan 0.000 0.467 109 K N 0.951 121.300 120.400 -0.085 0.000 2.057 109 K HA -0.027 4.253 4.320 -0.067 0.000 0.207 109 K C 0.293 176.855 176.600 -0.064 0.000 1.049 109 K CA 1.261 57.508 56.287 -0.067 0.000 0.931 109 K CB 0.125 32.601 32.500 -0.039 0.000 0.714 109 K HN 0.367 nan 8.250 nan 0.000 0.440 110 K N 0.563 120.929 120.400 -0.058 0.000 2.422 110 K HA 0.343 4.623 4.320 -0.067 0.000 0.251 110 K C -2.806 173.760 176.600 -0.056 0.000 0.933 110 K CA -2.317 53.940 56.287 -0.051 0.000 0.798 110 K CB 1.979 34.459 32.500 -0.033 0.000 1.238 110 K HN -0.245 nan 8.250 nan 0.000 0.428 111 P HA -0.021 nan 4.420 nan 0.000 0.267 111 P C -0.498 176.762 177.300 -0.065 0.000 1.200 111 P CA -0.386 62.672 63.100 -0.071 0.000 0.772 111 P CB 0.459 32.108 31.700 -0.085 0.000 0.855 112 V N -0.247 119.636 119.914 -0.052 0.000 2.532 112 V HA 0.791 4.871 4.120 -0.067 0.000 0.295 112 V C 0.010 176.025 176.094 -0.132 0.000 1.041 112 V CA -1.307 60.978 62.300 -0.025 0.000 0.926 112 V CB 1.117 32.985 31.823 0.073 0.000 0.992 112 V HN 0.597 nan 8.190 nan 0.000 0.457 113 A N 4.067 126.832 122.820 -0.093 0.000 2.363 113 A HA 0.751 5.031 4.320 -0.067 0.000 0.270 113 A C -0.307 177.287 177.584 0.017 0.000 1.121 113 A CA -0.359 51.582 52.037 -0.159 0.000 0.800 113 A CB -0.067 18.894 19.000 -0.065 0.000 1.052 113 A HN 0.685 nan 8.150 nan 0.000 0.493 114 F N 1.393 121.387 119.950 0.073 0.000 2.403 114 F HA 0.535 5.020 4.527 -0.070 0.000 0.320 114 F C 1.322 177.173 175.800 0.084 0.000 1.176 114 F CA 0.037 58.099 58.000 0.103 0.000 1.206 114 F CB 0.839 39.928 39.000 0.149 0.000 1.235 114 F HN 0.781 nan 8.300 nan 0.000 0.565 115 S N -0.894 114.981 115.700 0.293 0.000 2.757 115 S HA 0.315 4.745 4.470 -0.067 0.000 0.285 115 S C -0.047 174.534 174.600 -0.033 0.000 1.196 115 S CA -0.743 57.527 58.200 0.117 0.000 0.856 115 S CB 1.061 64.345 63.200 0.140 0.000 1.212 115 S HN 0.324 nan 8.310 nan 0.000 0.516 116 D N 0.058 120.291 120.400 -0.278 0.000 2.263 116 D HA 0.071 4.671 4.640 -0.067 0.000 0.208 116 D C 0.656 176.579 176.300 -0.629 0.000 0.971 116 D CA 1.496 55.157 54.000 -0.564 0.000 0.867 116 D CB -0.292 39.962 40.800 -0.911 0.000 0.929 116 D HN 0.620 nan 8.370 nan 0.000 0.492 117 Y N -0.938 119.360 120.300 -0.003 0.000 2.481 117 Y HA 0.385 4.918 4.550 -0.030 0.000 0.247 117 Y C 0.562 176.467 175.900 0.008 0.000 1.151 117 Y CA -0.331 57.759 58.100 -0.018 0.000 1.238 117 Y CB 0.840 39.291 38.460 -0.016 0.000 1.179 117 Y HN -0.212 nan 8.280 nan 0.000 0.524 118 I N 0.750 121.420 120.570 0.166 0.000 2.439 118 I HA 0.362 4.492 4.170 -0.067 0.000 0.283 118 I C -1.306 174.916 176.117 0.175 0.000 1.023 118 I CA -0.542 60.871 61.300 0.189 0.000 1.100 118 I CB 1.505 39.662 38.000 0.263 0.000 1.238 118 I HN 0.069 nan 8.210 nan 0.000 0.445 119 H N 7.303 126.332 119.070 -0.068 0.000 3.129 119 H HA 0.364 4.879 4.556 -0.068 0.000 0.342 119 H C -2.902 172.388 175.328 -0.063 0.000 1.092 119 H CA -0.961 54.932 56.048 -0.258 0.000 1.310 119 H CB 2.905 32.582 29.762 -0.142 0.000 1.932 119 H HN 0.214 nan 8.280 nan 0.000 0.507 120 P HA 0.077 nan 4.420 nan 0.000 0.272 120 P C -0.517 176.765 177.300 -0.031 0.000 1.223 120 P CA -0.224 62.763 63.100 -0.188 0.000 0.784 120 P CB 1.646 33.173 31.700 -0.290 0.000 0.923 121 V N 2.469 122.326 119.914 -0.095 0.000 2.834 121 V HA 0.291 4.371 4.120 -0.067 0.000 0.313 121 V C -0.164 175.741 176.094 -0.315 0.000 1.060 121 V CA -0.546 61.462 62.300 -0.487 0.000 0.989 121 V CB 1.357 32.550 31.823 -1.049 0.000 1.041 121 V HN 0.687 nan 8.190 nan 0.000 0.459 122 c N 5.353 123.718 118.600 -0.391 0.000 2.534 122 c HA 0.486 5.016 4.570 -0.067 0.000 0.385 122 c C 0.231 174.280 174.090 -0.068 0.000 1.264 122 c CA -0.803 55.349 56.329 -0.295 0.000 2.342 122 c CB 0.033 42.113 42.510 -0.717 0.000 2.564 122 c HN 0.750 nan 8.230 nan 0.000 0.603 123 L N 4.795 126.066 121.223 0.079 0.000 2.325 123 L HA 0.406 4.706 4.340 -0.067 0.000 0.279 123 L C -1.769 175.292 176.870 0.320 0.000 1.054 123 L CA -1.287 53.658 54.840 0.175 0.000 0.804 123 L CB 1.252 43.390 42.059 0.131 0.000 1.200 123 L HN 0.472 nan 8.230 nan 0.000 0.436 124 P HA 0.127 nan 4.420 nan 0.000 0.274 124 P C -1.563 175.803 177.300 0.110 0.000 1.231 124 P CA -0.467 62.715 63.100 0.137 0.000 0.790 124 P CB 0.938 32.643 31.700 0.008 0.000 0.951 125 D N -0.342 120.004 120.400 -0.090 0.000 2.326 125 D HA 0.261 4.862 4.640 -0.067 0.000 0.251 125 D C 1.430 177.444 176.300 -0.477 0.000 1.023 125 D CA -0.950 52.998 54.000 -0.086 0.000 0.966 125 D CB 1.059 41.822 40.800 -0.062 0.000 1.156 125 D HN 0.215 nan 8.370 nan 0.000 0.494 126 R N -0.239 119.952 120.500 -0.515 0.000 2.103 126 R HA -0.242 4.058 4.340 -0.067 0.000 0.242 126 R C 1.181 177.147 176.300 -0.557 0.000 1.142 126 R CA 1.750 57.320 56.100 -0.883 0.000 0.960 126 R CB -0.069 30.105 30.300 -0.209 0.000 0.858 126 R HN 0.531 nan 8.270 nan 0.000 0.439 127 E N -0.139 119.866 120.200 -0.325 0.000 2.072 127 E HA -0.047 4.263 4.350 -0.067 0.000 0.191 127 E C 0.389 176.820 176.600 -0.282 0.000 0.985 127 E CA 1.129 57.383 56.400 -0.243 0.000 0.801 127 E CB -0.245 29.358 29.700 -0.162 0.000 0.750 127 E HN 0.184 nan 8.360 nan 0.000 0.452 128 T N 1.576 115.918 114.554 -0.354 0.000 2.784 128 T HA 0.209 4.519 4.350 -0.067 0.000 0.291 128 T C 0.965 175.445 174.700 -0.367 0.000 0.942 128 T CA 0.386 62.240 62.100 -0.409 0.000 1.161 128 T CB 0.183 68.645 68.868 -0.677 0.000 0.885 128 T HN 0.208 nan 8.240 nan 0.000 0.534 129 L N 1.171 122.339 121.223 -0.092 0.000 2.208 129 L HA -0.122 4.178 4.340 -0.067 0.000 0.478 129 L C 0.604 177.423 176.870 -0.085 0.000 0.724 129 L CA 0.119 54.971 54.840 0.020 0.000 2.975 129 L CB -0.938 41.092 42.059 -0.048 0.000 0.837 129 L HN 0.433 nan 8.230 nan 0.000 0.703 130 L N 2.956 124.044 121.223 -0.226 0.000 2.416 130 L HA 0.237 4.537 4.340 -0.067 0.000 0.243 130 L C 0.420 177.066 176.870 -0.372 0.000 1.373 130 L CA 1.335 55.975 54.840 -0.333 0.000 1.227 130 L CB -0.300 41.540 42.059 -0.364 0.000 1.428 130 L HN 0.113 nan 8.230 nan 0.000 0.425 131 Q N 1.432 120.938 119.800 -0.491 0.000 2.394 131 Q HA 0.665 4.965 4.340 -0.067 0.000 0.273 131 Q C -0.201 175.525 176.000 -0.456 0.000 1.089 131 Q CA -1.018 54.424 55.803 -0.600 0.000 0.812 131 Q CB 1.873 29.986 28.738 -1.042 0.000 1.353 131 Q HN 0.456 nan 8.270 nan 0.000 0.438 132 A N 0.701 123.338 122.820 -0.304 0.000 2.566 132 A HA 0.380 4.660 4.320 -0.067 0.000 0.245 132 A C 1.215 178.747 177.584 -0.087 0.000 1.056 132 A CA 1.279 53.211 52.037 -0.174 0.000 0.757 132 A CB -0.802 18.115 19.000 -0.139 0.000 0.979 132 A HN 1.072 nan 8.150 nan 0.000 0.508 133 G N 1.015 109.806 108.800 -0.015 0.000 2.258 133 G HA2 -0.230 3.690 3.960 -0.067 0.000 0.233 133 G HA3 -0.230 3.690 3.960 -0.067 0.000 0.233 133 G C 0.079 175.094 174.900 0.193 0.000 1.006 133 G CA 0.315 45.460 45.100 0.075 0.000 0.620 133 G HN 0.778 nan 8.290 nan 0.000 0.511 134 Y N 2.223 122.479 120.300 -0.073 0.000 2.377 134 Y HA 0.510 5.020 4.550 -0.067 0.000 0.330 134 Y C 1.180 177.052 175.900 -0.048 0.000 1.108 134 Y CA -0.658 57.402 58.100 -0.067 0.000 1.308 134 Y CB 0.649 39.057 38.460 -0.087 0.000 1.216 134 Y HN 0.117 nan 8.280 nan 0.000 0.518 135 K N 2.165 122.598 120.400 0.056 0.000 2.172 135 K HA 0.580 4.860 4.320 -0.067 0.000 0.276 135 K C 0.436 177.019 176.600 -0.029 0.000 1.013 135 K CA -0.431 55.867 56.287 0.018 0.000 0.913 135 K CB 1.175 33.667 32.500 -0.013 0.000 1.055 135 K HN 0.859 nan 8.250 nan 0.000 0.461 136 G N 1.336 110.075 108.800 -0.102 0.000 2.932 136 G HA2 0.537 4.457 3.960 -0.067 0.000 0.283 136 G HA3 0.537 4.457 3.960 -0.067 0.000 0.283 136 G C -1.271 173.290 174.900 -0.564 0.000 1.336 136 G CA -0.613 44.119 45.100 -0.613 0.000 1.056 136 G HN 0.530 nan 8.290 nan 0.000 0.522 137 R N -0.807 119.296 120.500 -0.662 0.000 2.628 137 R HA 0.623 4.923 4.340 -0.067 0.000 0.288 137 R C -1.670 174.472 176.300 -0.264 0.000 0.980 137 R CA -0.437 55.489 56.100 -0.289 0.000 0.891 137 R CB 2.217 32.470 30.300 -0.078 0.000 1.188 137 R HN 0.353 nan 8.270 nan 0.000 0.450 138 V N 2.625 122.493 119.914 -0.077 0.000 2.680 138 V HA 0.590 4.670 4.120 -0.067 0.000 0.309 138 V C -0.308 175.790 176.094 0.007 0.000 1.052 138 V CA -0.651 61.680 62.300 0.051 0.000 0.908 138 V CB 2.054 34.004 31.823 0.213 0.000 1.001 138 V HN 1.012 nan 8.190 nan 0.000 0.431 139 T N -0.025 114.524 114.554 -0.008 0.000 2.896 139 T HA 0.965 5.275 4.350 -0.067 0.000 0.297 139 T C -0.257 174.340 174.700 -0.171 0.000 1.108 139 T CA -0.315 61.709 62.100 -0.126 0.000 1.004 139 T CB 2.144 70.892 68.868 -0.200 0.000 1.159 139 T HN 1.591 nan 8.240 nan 0.000 0.499 140 G N -0.372 108.228 108.800 -0.332 0.000 2.325 140 G HA2 0.375 4.295 3.960 -0.067 0.000 0.297 140 G HA3 0.375 4.295 3.960 -0.067 0.000 0.297 140 G C -1.095 173.585 174.900 -0.366 0.000 1.448 140 G CA -0.850 44.040 45.100 -0.349 0.000 0.838 140 G HN 0.681 nan 8.290 nan 0.000 0.579 141 W N 1.100 122.421 121.300 0.035 0.000 3.239 141 W HA 0.353 4.978 4.660 -0.060 0.000 0.368 141 W C 1.273 177.812 176.519 0.033 0.000 1.154 141 W CA -0.132 57.226 57.345 0.021 0.000 1.860 141 W CB 0.544 30.018 29.460 0.023 0.000 1.094 141 W HN 0.845 nan 8.180 nan 0.000 0.643 142 G N 1.756 110.673 108.800 0.195 0.000 2.750 142 G HA2 -0.094 3.826 3.960 -0.067 0.000 0.250 142 G HA3 -0.094 3.826 3.960 -0.067 0.000 0.250 142 G C 0.464 175.432 174.900 0.114 0.000 1.230 142 G CA -0.380 44.809 45.100 0.147 0.000 0.883 142 G HN -0.041 nan 8.290 nan 0.000 0.573 143 N N -0.726 118.030 118.700 0.094 0.000 2.395 143 N HA -0.017 4.683 4.740 -0.067 0.000 0.246 143 N C 1.311 176.859 175.510 0.064 0.000 1.246 143 N CA -0.045 53.050 53.050 0.075 0.000 0.879 143 N CB 1.028 39.554 38.487 0.064 0.000 1.098 143 N HN 0.348 nan 8.380 nan 0.000 0.444 144 L N 0.277 121.533 121.223 0.055 0.000 2.558 144 L HA 0.149 4.449 4.340 -0.067 0.000 0.225 144 L C 0.459 177.353 176.870 0.040 0.000 1.128 144 L CA 0.764 55.631 54.840 0.045 0.000 0.868 144 L CB -0.092 41.991 42.059 0.040 0.000 1.006 144 L HN 0.342 nan 8.230 nan 0.000 0.454 145 K N -0.362 120.063 120.400 0.042 0.000 2.568 145 K HA 0.250 4.530 4.320 -0.067 0.000 0.273 145 K C -0.806 175.817 176.600 0.039 0.000 0.951 145 K CA -0.721 55.588 56.287 0.037 0.000 0.854 145 K CB 2.592 35.111 32.500 0.030 0.000 1.424 145 K HN -0.142 nan 8.250 nan 0.000 0.427 151 Q N 1.487 121.316 119.800 0.048 0.000 2.266 151 Q HA 0.598 4.898 4.340 -0.067 0.000 0.261 151 Q C -2.450 173.589 176.000 0.065 0.000 0.985 151 Q CA -1.874 53.967 55.803 0.064 0.000 0.873 151 Q CB 2.436 31.213 28.738 0.066 0.000 1.306 151 Q HN 0.201 nan 8.270 nan 0.000 0.447 152 P HA 0.087 nan 4.420 nan 0.000 0.279 152 P C -0.186 177.167 177.300 0.088 0.000 1.252 152 P CA -0.264 62.885 63.100 0.080 0.000 0.811 152 P CB 1.828 33.581 31.700 0.088 0.000 1.035 153 S N 0.600 116.336 115.700 0.060 0.000 2.421 153 S HA 0.074 4.504 4.470 -0.067 0.000 0.224 153 S C 0.915 175.542 174.600 0.045 0.000 1.035 153 S CA 0.639 58.866 58.200 0.044 0.000 0.953 153 S CB -0.383 62.835 63.200 0.029 0.000 0.810 153 S HN 0.454 nan 8.310 nan 0.000 0.497 154 V N -0.579 119.350 119.914 0.024 0.000 3.126 154 V HA 0.680 4.760 4.120 -0.067 0.000 0.314 154 V C -0.275 175.808 176.094 -0.018 0.000 1.138 154 V CA -1.492 60.762 62.300 -0.077 0.000 1.034 154 V CB 1.035 32.618 31.823 -0.399 0.000 1.075 154 V HN 0.207 nan 8.190 nan 0.000 0.442 155 L N 2.645 123.786 121.223 -0.137 0.000 2.601 155 L HA 0.225 4.525 4.340 -0.067 0.000 0.277 155 L C 0.278 176.972 176.870 -0.293 0.000 1.219 155 L CA 1.186 55.744 54.840 -0.470 0.000 0.915 155 L CB -0.234 41.530 42.059 -0.492 0.000 1.160 155 L HN 0.834 nan 8.230 nan 0.000 0.494 156 Q N 3.684 123.314 119.800 -0.284 0.000 2.215 156 Q HA 0.639 4.939 4.340 -0.067 0.000 0.256 156 Q C -1.016 174.892 176.000 -0.152 0.000 0.972 156 Q CA -0.527 55.187 55.803 -0.148 0.000 0.889 156 Q CB 2.286 30.976 28.738 -0.079 0.000 1.281 156 Q HN 0.567 nan 8.270 nan 0.000 0.456 157 V N 0.608 120.469 119.914 -0.089 0.000 2.971 157 V HA 0.757 4.837 4.120 -0.067 0.000 0.309 157 V C -1.666 174.413 176.094 -0.025 0.000 1.130 157 V CA -0.654 61.600 62.300 -0.077 0.000 0.964 157 V CB 2.415 34.177 31.823 -0.101 0.000 1.029 157 V HN 0.519 nan 8.190 nan 0.000 0.427 158 V N 5.693 125.607 119.914 -0.001 0.000 2.969 158 V HA 0.655 4.735 4.120 -0.067 0.000 0.304 158 V C -1.435 174.688 176.094 0.048 0.000 1.192 158 V CA -0.661 61.666 62.300 0.044 0.000 0.962 158 V CB 2.671 34.543 31.823 0.082 0.000 1.045 158 V HN 0.981 nan 8.190 nan 0.000 0.428 159 N N 6.223 124.968 118.700 0.076 0.000 2.437 159 N HA 0.628 5.329 4.740 -0.067 0.000 0.259 159 N C -1.077 174.495 175.510 0.104 0.000 0.983 159 N CA -0.118 52.966 53.050 0.058 0.000 0.937 159 N CB 1.682 40.207 38.487 0.063 0.000 1.122 159 N HN 0.593 nan 8.380 nan 0.000 0.499 160 L N 3.127 124.370 121.223 0.033 0.000 2.362 160 L HA 0.588 4.888 4.340 -0.067 0.000 0.271 160 L C -2.237 174.583 176.870 -0.084 0.000 1.002 160 L CA -2.002 52.804 54.840 -0.056 0.000 0.818 160 L CB 2.723 44.828 42.059 0.078 0.000 1.298 160 L HN 0.231 nan 8.230 nan 0.000 0.420 161 P HA 0.242 nan 4.420 nan 0.000 0.279 161 P C -0.502 176.755 177.300 -0.073 0.000 1.239 161 P CA -0.265 62.740 63.100 -0.158 0.000 0.789 161 P CB 1.268 32.811 31.700 -0.262 0.000 0.933 162 I N 2.097 122.655 120.570 -0.021 0.000 2.634 162 I HA 0.097 4.227 4.170 -0.067 0.000 0.284 162 I C 0.489 176.527 176.117 -0.132 0.000 1.124 162 I CA -0.270 60.978 61.300 -0.086 0.000 1.417 162 I CB 0.773 38.682 38.000 -0.151 0.000 1.396 162 I HN 0.052 nan 8.210 nan 0.000 0.571 163 V N 5.226 125.029 119.914 -0.186 0.000 2.581 163 V HA 0.196 4.276 4.120 -0.067 0.000 0.303 163 V C -0.248 175.712 176.094 -0.224 0.000 1.041 163 V CA -0.951 61.198 62.300 -0.252 0.000 0.907 163 V CB 1.705 33.234 31.823 -0.489 0.000 0.994 163 V HN 0.644 nan 8.190 nan 0.000 0.442 164 E N 2.872 122.962 120.200 -0.184 0.000 2.502 164 E HA 0.024 4.334 4.350 -0.067 0.000 0.261 164 E C 1.112 177.635 176.600 -0.128 0.000 0.974 164 E CA 0.252 56.571 56.400 -0.135 0.000 0.936 164 E CB 0.242 29.881 29.700 -0.102 0.000 0.926 164 E HN 0.409 nan 8.360 nan 0.000 0.459 165 R N 3.413 123.868 120.500 -0.076 0.000 2.096 165 R HA -0.165 4.135 4.340 -0.067 0.000 0.240 165 R C -0.740 175.549 176.300 -0.018 0.000 1.139 165 R CA 1.744 57.825 56.100 -0.031 0.000 0.952 165 R CB -1.321 28.982 30.300 0.004 0.000 0.854 165 R HN 0.489 nan 8.270 nan 0.000 0.436 166 P HA -0.140 nan 4.420 nan 0.000 0.215 166 P C 1.415 178.711 177.300 -0.007 0.000 1.157 166 P CA 1.165 64.263 63.100 -0.004 0.000 0.874 166 P CB 0.014 31.709 31.700 -0.009 0.000 0.790 167 V N -0.804 119.077 119.914 -0.054 0.000 2.407 167 V HA -0.285 3.795 4.120 -0.067 0.000 0.248 167 V C 2.534 178.574 176.094 -0.090 0.000 1.055 167 V CA 1.917 64.170 62.300 -0.078 0.000 1.049 167 V CB -1.538 30.184 31.823 -0.169 0.000 0.662 167 V HN 0.219 nan 8.190 nan 0.000 0.455 168 c N -0.251 118.268 118.600 -0.136 0.000 2.436 168 c HA -0.122 4.408 4.570 -0.067 0.000 0.277 168 c C 2.834 177.052 174.090 0.215 0.000 1.241 168 c CA 0.639 56.946 56.329 -0.037 0.000 1.721 168 c CB -0.934 41.537 42.510 -0.065 0.000 2.043 168 c HN 0.466 nan 8.230 nan 0.000 0.472 169 K N 0.977 121.470 120.400 0.154 0.000 2.063 169 K HA -0.132 4.148 4.320 -0.067 0.000 0.208 169 K C 1.289 177.972 176.600 0.137 0.000 1.048 169 K CA 1.544 57.923 56.287 0.154 0.000 0.928 169 K CB -0.813 31.744 32.500 0.095 0.000 0.713 169 K HN 0.492 nan 8.250 nan 0.000 0.442 170 D N 0.169 120.636 120.400 0.112 0.000 2.371 170 D HA -0.057 4.543 4.640 -0.067 0.000 0.221 170 D C 1.493 177.879 176.300 0.143 0.000 0.986 170 D CA 0.652 54.715 54.000 0.105 0.000 0.899 170 D CB 0.049 40.897 40.800 0.080 0.000 0.902 170 D HN 0.217 nan 8.370 nan 0.000 0.530 171 S N -1.717 114.108 115.700 0.209 0.000 2.548 171 S HA 0.089 4.519 4.470 -0.067 0.000 0.215 171 S C 0.878 175.616 174.600 0.231 0.000 0.976 171 S CA -0.179 58.175 58.200 0.257 0.000 0.908 171 S CB 0.551 64.007 63.200 0.428 0.000 0.781 171 S HN 0.078 nan 8.310 nan 0.000 0.519 172 T N -0.120 114.557 114.554 0.204 0.000 2.816 172 T HA 0.513 4.823 4.350 -0.067 0.000 0.299 172 T C -0.090 174.663 174.700 0.088 0.000 1.230 172 T CA -0.780 61.414 62.100 0.156 0.000 1.007 172 T CB 1.665 70.649 68.868 0.193 0.000 1.289 172 T HN 0.102 nan 8.240 nan 0.000 0.508 173 R N 0.764 121.289 120.500 0.042 0.000 2.254 173 R HA 0.321 4.621 4.340 -0.067 0.000 0.195 173 R C 0.630 176.911 176.300 -0.033 0.000 0.957 173 R CA -0.057 56.045 56.100 0.004 0.000 1.024 173 R CB 0.152 30.443 30.300 -0.014 0.000 0.952 173 R HN 0.458 nan 8.270 nan 0.000 0.484 174 I N 2.132 122.666 120.570 -0.059 0.000 2.648 174 I HA -0.024 4.106 4.170 -0.067 0.000 0.284 174 I C 0.785 176.856 176.117 -0.077 0.000 1.153 174 I CA 0.116 61.331 61.300 -0.142 0.000 1.426 174 I CB 0.347 38.160 38.000 -0.313 0.000 1.381 174 I HN 0.077 nan 8.210 nan 0.000 0.571 175 R N 6.637 127.080 120.500 -0.095 0.000 2.343 175 R HA 0.299 4.599 4.340 -0.067 0.000 0.326 175 R C -0.578 175.717 176.300 -0.009 0.000 1.055 175 R CA -0.306 55.767 56.100 -0.044 0.000 0.961 175 R CB 0.083 30.345 30.300 -0.063 0.000 0.978 175 R HN 0.484 nan 8.270 nan 0.000 0.443 176 I N 4.395 124.999 120.570 0.056 0.000 2.395 176 I HA 0.121 4.251 4.170 -0.067 0.000 0.289 176 I C 1.068 177.248 176.117 0.104 0.000 1.023 176 I CA -0.264 61.115 61.300 0.130 0.000 1.350 176 I CB 1.663 39.797 38.000 0.223 0.000 1.409 176 I HN 0.684 nan 8.210 nan 0.000 0.507 177 T N -0.143 114.479 114.554 0.114 0.000 2.889 177 T HA 0.268 4.578 4.350 -0.067 0.000 0.278 177 T C 0.580 175.340 174.700 0.099 0.000 0.995 177 T CA -0.698 61.447 62.100 0.076 0.000 0.966 177 T CB 1.412 70.305 68.868 0.043 0.000 1.237 177 T HN 0.448 nan 8.240 nan 0.000 0.591 178 D N 0.334 120.769 120.400 0.059 0.000 2.312 178 D HA -0.006 4.594 4.640 -0.067 0.000 0.211 178 D C 1.022 177.361 176.300 0.066 0.000 0.964 178 D CA 0.558 54.590 54.000 0.053 0.000 0.877 178 D CB -0.178 40.621 40.800 -0.001 0.000 0.924 178 D HN 0.459 nan 8.370 nan 0.000 0.515 179 N N 0.268 119.011 118.700 0.072 0.000 2.413 179 N HA 0.063 4.763 4.740 -0.067 0.000 0.207 179 N C 0.180 175.824 175.510 0.223 0.000 1.206 179 N CA 0.322 53.436 53.050 0.107 0.000 0.832 179 N CB 0.353 38.865 38.487 0.042 0.000 1.037 179 N HN 0.304 nan 8.380 nan 0.000 0.467 180 M N -0.165 119.593 119.600 0.263 0.000 2.618 180 M HA 0.497 4.937 4.480 -0.067 0.000 0.281 180 M C -1.354 175.143 176.300 0.328 0.000 1.267 180 M CA -1.036 54.417 55.300 0.255 0.000 0.845 180 M CB 2.572 35.336 32.600 0.274 0.000 1.732 180 M HN -0.035 nan 8.290 nan 0.000 0.461 181 F N -0.333 119.660 119.950 0.072 0.000 2.668 181 F HA 0.864 5.351 4.527 -0.067 0.000 0.309 181 F C -1.158 174.486 175.800 -0.260 0.000 1.117 181 F CA -1.460 56.486 58.000 -0.090 0.000 0.951 181 F CB 0.751 39.652 39.000 -0.166 0.000 1.323 181 F HN 0.877 nan 8.300 nan 0.000 0.451 182 c N 1.731 120.172 118.600 -0.265 0.000 2.667 182 c HA 1.041 5.571 4.570 -0.067 0.000 0.323 182 c C -0.502 173.426 174.090 -0.270 0.000 1.214 182 c CA -0.059 55.897 56.329 -0.622 0.000 1.721 182 c CB 0.842 42.556 42.510 -1.327 0.000 2.275 182 c HN 1.657 nan 8.230 nan 0.000 0.491 183 A N 1.154 123.875 122.820 -0.164 0.000 2.520 183 A HA 0.743 5.023 4.320 -0.067 0.000 0.298 183 A C -1.542 176.115 177.584 0.123 0.000 1.051 183 A CA -0.462 51.546 52.037 -0.049 0.000 0.690 183 A CB 0.661 19.598 19.000 -0.106 0.000 1.281 183 A HN 0.903 nan 8.150 nan 0.000 0.402 184 Y N 1.468 121.869 120.300 0.168 0.000 2.307 184 Y HA 0.273 4.782 4.550 -0.068 0.000 0.324 184 Y C 1.598 177.596 175.900 0.163 0.000 1.238 184 Y CA -0.294 57.894 58.100 0.146 0.000 1.280 184 Y CB 1.057 39.564 38.460 0.078 0.000 1.248 184 Y HN 0.651 nan 8.280 nan 0.000 0.508 185 K N 1.211 121.812 120.400 0.335 0.000 2.288 185 K HA -0.041 4.239 4.320 -0.067 0.000 0.201 185 K C 0.069 176.757 176.600 0.147 0.000 1.048 185 K CA 0.529 56.970 56.287 0.255 0.000 0.956 185 K CB -0.219 32.406 32.500 0.208 0.000 0.746 185 K HN 0.690 nan 8.250 nan 0.000 0.461 186 K N 1.228 121.431 120.400 -0.328 0.000 4.127 186 K HA -0.236 4.044 4.320 -0.067 0.000 0.554 186 K C 0.187 176.546 176.600 -0.402 0.000 2.533 186 K CA 1.140 57.089 56.287 -0.564 0.000 1.971 186 K CB -0.027 31.686 32.500 -1.311 0.000 1.601 186 K HN 0.098 nan 8.250 nan 0.000 0.443 187 R N 0.086 120.451 120.500 -0.225 0.000 3.055 187 R HA 0.772 5.072 4.340 -0.067 0.000 0.231 187 R C 0.119 176.486 176.300 0.113 0.000 1.443 187 R CA -0.268 55.825 56.100 -0.012 0.000 1.063 187 R CB 1.277 31.571 30.300 -0.010 0.000 1.514 187 R HN 0.968 nan 8.270 nan 0.000 0.510 188 G N 0.678 109.559 108.800 0.135 0.000 2.801 188 G HA2 0.233 4.153 3.960 -0.067 0.000 0.648 188 G HA3 0.233 4.153 3.960 -0.067 0.000 0.648 188 G C -1.784 173.214 174.900 0.162 0.000 1.415 188 G CA -0.488 44.710 45.100 0.164 0.000 0.887 188 G HN 0.585 nan 8.290 nan 0.000 0.627 189 D N -0.238 120.240 120.400 0.130 0.000 2.755 189 D HA 0.753 5.353 4.640 -0.067 0.000 0.277 189 D C 0.343 176.712 176.300 0.115 0.000 1.261 189 D CA 0.669 54.745 54.000 0.128 0.000 0.759 189 D CB 1.419 42.272 40.800 0.088 0.000 1.279 189 D HN 1.256 nan 8.370 nan 0.000 0.420 190 A N 0.005 122.895 122.820 0.117 0.000 2.249 190 A HA 0.794 5.074 4.320 -0.067 0.000 0.281 190 A C 0.004 177.631 177.584 0.072 0.000 1.127 190 A CA -0.056 52.039 52.037 0.097 0.000 0.833 190 A CB 0.695 19.747 19.000 0.085 0.000 1.140 190 A HN 0.732 nan 8.150 nan 0.000 0.502 191 c N -1.924 116.721 118.600 0.075 0.000 3.272 191 c HA 0.449 4.979 4.570 -0.067 0.000 0.363 191 c C -0.673 173.470 174.090 0.089 0.000 1.514 191 c CA -0.629 55.745 56.329 0.075 0.000 1.185 191 c CB 0.762 43.313 42.510 0.069 0.000 1.716 191 c HN 0.954 nan 8.230 nan 0.000 0.440 192 E N 0.170 120.423 120.200 0.088 0.000 2.568 192 E HA 0.306 4.616 4.350 -0.067 0.000 0.262 192 E C 1.105 177.769 176.600 0.107 0.000 0.961 192 E CA 1.986 58.444 56.400 0.097 0.000 0.945 192 E CB 0.410 30.158 29.700 0.080 0.000 0.924 192 E HN 1.425 nan 8.360 nan 0.000 0.467 193 G N 4.743 113.614 108.800 0.117 0.000 2.336 193 G HA2 -0.291 3.629 3.960 -0.067 0.000 0.233 193 G HA3 -0.291 3.629 3.960 -0.067 0.000 0.233 193 G C 0.827 175.819 174.900 0.153 0.000 1.053 193 G CA 0.371 45.550 45.100 0.133 0.000 0.625 193 G HN 0.563 nan 8.290 nan 0.000 0.511 194 D N 1.353 121.834 120.400 0.134 0.000 2.277 194 D HA 0.169 4.769 4.640 -0.067 0.000 0.208 194 D C 1.612 177.984 176.300 0.121 0.000 0.962 194 D CA 0.942 55.015 54.000 0.122 0.000 0.865 194 D CB -0.124 40.735 40.800 0.099 0.000 0.939 194 D HN 0.423 nan 8.370 nan 0.000 0.510 195 S N -0.788 114.988 115.700 0.126 0.000 2.554 195 S HA 0.254 4.684 4.470 -0.067 0.000 0.290 195 S C 1.596 176.238 174.600 0.071 0.000 1.309 195 S CA 0.853 59.127 58.200 0.125 0.000 1.047 195 S CB 0.791 64.096 63.200 0.175 0.000 0.828 195 S HN 0.472 nan 8.310 nan 0.000 0.509 196 G N 1.587 110.426 108.800 0.065 0.000 2.205 196 G HA2 -0.209 3.711 3.960 -0.067 0.000 0.261 196 G HA3 -0.209 3.711 3.960 -0.067 0.000 0.261 196 G C 0.446 175.424 174.900 0.130 0.000 0.980 196 G CA 0.117 45.258 45.100 0.068 0.000 0.632 196 G HN 1.141 nan 8.290 nan 0.000 0.533 197 G N 0.569 109.456 108.800 0.145 0.000 2.634 197 G HA2 0.590 4.510 3.960 -0.067 0.000 0.255 197 G HA3 0.590 4.510 3.960 -0.067 0.000 0.255 197 G C -2.034 172.994 174.900 0.213 0.000 1.205 197 G CA -0.220 44.979 45.100 0.166 0.000 0.884 197 G HN 0.374 nan 8.290 nan 0.000 0.549 198 P HA 0.333 nan 4.420 nan 0.000 0.290 198 P C -1.522 175.945 177.300 0.279 0.000 1.275 198 P CA -0.601 62.645 63.100 0.243 0.000 0.841 198 P CB 1.689 33.508 31.700 0.197 0.000 1.042 199 F N 4.702 124.748 119.950 0.159 0.000 2.361 199 F HA 0.422 4.909 4.527 -0.066 0.000 0.364 199 F C -0.601 175.258 175.800 0.098 0.000 1.117 199 F CA -0.565 57.490 58.000 0.091 0.000 1.071 199 F CB 0.859 39.840 39.000 -0.031 0.000 1.188 199 F HN 0.172 nan 8.300 nan 0.000 0.464 200 V N 4.296 124.089 119.914 -0.201 0.000 2.864 200 V HA 0.709 4.789 4.120 -0.067 0.000 0.314 200 V C -0.684 175.388 176.094 -0.037 0.000 1.073 200 V CA -0.973 61.313 62.300 -0.024 0.000 0.956 200 V CB 2.026 33.897 31.823 0.080 0.000 1.023 200 V HN 0.858 nan 8.190 nan 0.000 0.435 201 M N 2.419 122.079 119.600 0.099 0.000 2.572 201 M HA 0.553 4.993 4.480 -0.067 0.000 0.299 201 M C -0.824 175.424 176.300 -0.087 0.000 1.205 201 M CA -0.596 54.711 55.300 0.012 0.000 0.876 201 M CB 2.779 35.364 32.600 -0.025 0.000 1.728 201 M HN 0.788 nan 8.290 nan 0.000 0.458 202 K N 1.081 121.201 120.400 -0.467 0.000 2.263 202 K HA 0.366 4.646 4.320 -0.067 0.000 0.272 202 K C 0.206 176.576 176.600 -0.383 0.000 1.033 202 K CA -0.183 55.611 56.287 -0.821 0.000 0.884 202 K CB 1.532 33.160 32.500 -1.454 0.000 1.107 202 K HN 0.746 nan 8.250 nan 0.000 0.460 203 S N 3.793 119.385 115.700 -0.181 0.000 2.154 203 S HA -0.175 4.255 4.470 -0.067 0.000 0.154 203 S C 0.759 175.270 174.600 -0.148 0.000 1.392 203 S CA 1.273 59.409 58.200 -0.106 0.000 2.418 203 S CB -0.457 62.769 63.200 0.043 0.000 0.325 203 S HN 1.027 nan 8.310 nan 0.000 0.348 204 N N 0.625 119.322 118.700 -0.005 0.000 2.139 204 N HA -0.368 4.332 4.740 -0.067 0.000 0.233 204 N C -0.089 175.420 175.510 -0.003 0.000 1.321 204 N CA 1.109 54.168 53.050 0.014 0.000 0.801 204 N CB -1.641 36.879 38.487 0.055 0.000 1.254 204 N HN 0.662 nan 8.380 nan 0.000 0.625 205 N N -1.334 117.338 118.700 -0.047 0.000 2.713 205 N HA -0.197 4.503 4.740 -0.067 0.000 0.251 205 N C -0.721 174.710 175.510 -0.131 0.000 1.117 205 N CA 1.474 54.462 53.050 -0.103 0.000 0.770 205 N CB -0.578 37.875 38.487 -0.055 0.000 1.137 205 N HN 0.578 nan 8.380 nan 0.000 0.566 206 R N -1.036 119.407 120.500 -0.094 0.000 2.573 206 R HA 0.419 4.719 4.340 -0.067 0.000 0.272 206 R C -0.456 175.683 176.300 -0.268 0.000 1.009 206 R CA -0.502 55.511 56.100 -0.144 0.000 1.059 206 R CB 0.650 30.815 30.300 -0.226 0.000 1.112 206 R HN 0.118 nan 8.270 nan 0.000 0.517 207 W N 1.309 122.463 121.300 -0.244 0.000 2.390 207 W HA 0.303 4.927 4.660 -0.060 0.000 0.312 207 W C -0.609 175.599 176.519 -0.520 0.000 1.123 207 W CA -0.030 57.152 57.345 -0.272 0.000 1.202 207 W CB 0.638 29.929 29.460 -0.282 0.000 1.251 207 W HN 0.389 nan 8.180 nan 0.000 0.511 208 Y N 1.234 121.511 120.300 -0.038 0.000 2.446 208 Y HA 0.237 4.748 4.550 -0.065 0.000 0.345 208 Y C 0.149 176.004 175.900 -0.075 0.000 0.984 208 Y CA -1.315 56.733 58.100 -0.085 0.000 1.058 208 Y CB 1.886 40.308 38.460 -0.063 0.000 1.220 208 Y HN 0.285 nan 8.280 nan 0.000 0.455 209 Q N 3.387 123.225 119.800 0.063 0.000 2.361 209 Q HA 0.201 4.501 4.340 -0.067 0.000 0.250 209 Q C 0.075 176.190 176.000 0.191 0.000 1.023 209 Q CA -0.356 55.493 55.803 0.076 0.000 0.915 209 Q CB 0.606 29.356 28.738 0.020 0.000 1.238 209 Q HN 0.771 nan 8.270 nan 0.000 0.451 210 M N 1.740 121.496 119.600 0.260 0.000 2.394 210 M HA 0.254 4.694 4.480 -0.067 0.000 0.266 210 M C 0.813 177.334 176.300 0.367 0.000 1.098 210 M CA 0.634 56.079 55.300 0.242 0.000 1.149 210 M CB -0.108 32.596 32.600 0.175 0.000 1.369 210 M HN 0.558 nan 8.290 nan 0.000 0.450 211 G N 0.146 109.261 108.800 0.525 0.000 2.733 211 G HA2 0.731 4.651 3.960 -0.067 0.000 0.288 211 G HA3 0.731 4.651 3.960 -0.067 0.000 0.288 211 G C -1.411 173.717 174.900 0.380 0.000 1.373 211 G CA -0.603 44.763 45.100 0.443 0.000 0.895 211 G HN 0.134 nan 8.290 nan 0.000 0.479 212 I N 0.780 121.528 120.570 0.297 0.000 2.436 212 I HA 0.237 4.367 4.170 -0.067 0.000 0.289 212 I C -0.007 176.231 176.117 0.202 0.000 1.010 212 I CA -1.008 60.449 61.300 0.261 0.000 1.098 212 I CB 2.248 40.360 38.000 0.187 0.000 1.266 212 I HN 0.107 nan 8.210 nan 0.000 0.434 213 V N 5.291 125.322 119.914 0.195 0.000 2.475 213 V HA -0.070 4.010 4.120 -0.067 0.000 0.292 213 V C 0.949 177.010 176.094 -0.055 0.000 1.003 213 V CA 0.808 63.044 62.300 -0.107 0.000 1.120 213 V CB 0.719 32.563 31.823 0.035 0.000 0.937 213 V HN 0.975 nan 8.190 nan 0.000 0.476 214 S N 5.182 120.764 115.700 -0.195 0.000 2.877 214 S HA 0.328 4.758 4.470 -0.067 0.000 0.230 214 S C 0.023 174.737 174.600 0.189 0.000 0.999 214 S CA 0.064 58.325 58.200 0.103 0.000 0.866 214 S CB 0.481 63.755 63.200 0.123 0.000 0.819 214 S HN 0.886 nan 8.310 nan 0.000 0.607 215 W N -0.403 120.838 121.300 -0.100 0.000 2.937 215 W HA 0.625 5.244 4.660 -0.067 0.000 0.360 215 W C -0.660 175.855 176.519 -0.007 0.000 1.215 215 W CA -0.618 56.674 57.345 -0.089 0.000 1.183 215 W CB 0.351 29.722 29.460 -0.148 0.000 1.458 215 W HN 0.472 nan 8.180 nan 0.000 0.574 216 G N 0.341 109.355 108.800 0.358 0.000 2.547 216 G HA2 0.463 4.383 3.960 -0.067 0.000 0.291 216 G HA3 0.463 4.383 3.960 -0.067 0.000 0.291 216 G C -1.871 173.218 174.900 0.314 0.000 1.471 216 G CA -0.866 44.391 45.100 0.261 0.000 0.798 216 G HN 0.487 nan 8.290 nan 0.000 0.504 220 c N 0.588 119.217 118.600 0.047 0.000 3.246 220 c HA 0.799 5.329 4.570 -0.067 0.000 0.204 220 c C 0.158 174.267 174.090 0.032 0.000 1.879 220 c CA -0.517 55.839 56.329 0.045 0.000 1.318 220 c CB -1.380 41.160 42.510 0.049 0.000 2.288 220 c HN 0.603 nan 8.230 nan 0.000 0.530 221 R N 0.354 120.846 120.500 -0.013 0.000 4.287 221 R HA 0.101 4.401 4.340 -0.067 0.000 0.240 221 R C -2.056 174.207 176.300 -0.063 0.000 1.008 221 R CA -0.598 55.490 56.100 -0.020 0.000 1.248 221 R CB 0.674 30.972 30.300 -0.002 0.000 1.227 221 R HN 0.253 nan 8.270 nan 0.000 0.590 222 D N 0.463 120.834 120.400 -0.049 0.000 2.472 222 D HA 0.265 4.865 4.640 -0.067 0.000 0.237 222 D C 1.404 177.648 176.300 -0.093 0.000 1.141 222 D CA 2.175 56.133 54.000 -0.069 0.000 0.875 222 D CB 0.553 41.337 40.800 -0.027 0.000 1.192 222 D HN 0.747 nan 8.370 nan 0.000 0.450 223 G N 0.688 109.398 108.800 -0.151 0.000 2.184 223 G HA2 -0.272 3.648 3.960 -0.067 0.000 0.264 223 G HA3 -0.272 3.648 3.960 -0.067 0.000 0.264 223 G C 0.235 175.024 174.900 -0.184 0.000 0.975 223 G CA 0.284 45.318 45.100 -0.110 0.000 0.642 223 G HN 0.395 nan 8.290 nan 0.000 0.536 224 K N -0.708 119.480 120.400 -0.353 0.000 2.281 224 K HA 0.779 5.059 4.320 -0.067 0.000 0.242 224 K C -0.889 175.363 176.600 -0.581 0.000 0.971 224 K CA -0.659 55.488 56.287 -0.233 0.000 0.834 224 K CB 1.740 34.217 32.500 -0.039 0.000 1.181 224 K HN 0.198 nan 8.250 nan 0.000 0.435 225 Y N -1.568 118.767 120.300 0.057 0.000 2.562 225 Y HA 0.413 4.923 4.550 -0.067 0.000 0.345 225 Y C 0.677 176.481 175.900 -0.159 0.000 1.045 225 Y CA -1.163 56.886 58.100 -0.084 0.000 1.028 225 Y CB 1.861 40.179 38.460 -0.236 0.000 1.297 225 Y HN 0.695 nan 8.280 nan 0.000 0.463 226 G N 0.968 109.750 108.800 -0.031 0.000 2.432 226 G HA2 0.463 4.383 3.960 -0.067 0.000 0.257 226 G HA3 0.463 4.383 3.960 -0.067 0.000 0.257 226 G C -1.482 173.097 174.900 -0.535 0.000 1.238 226 G CA -0.128 44.859 45.100 -0.188 0.000 0.838 226 G HN 0.312 nan 8.290 nan 0.000 0.547 227 F N 0.340 119.764 119.950 -0.876 0.000 2.469 227 F HA 0.542 5.029 4.527 -0.067 0.000 0.332 227 F C -0.461 174.700 175.800 -1.064 0.000 1.103 227 F CA -0.494 56.927 58.000 -0.964 0.000 0.979 227 F CB 2.041 40.096 39.000 -1.575 0.000 1.137 227 F HN 0.320 nan 8.300 nan 0.000 0.463 228 Y N 0.011 119.887 120.300 -0.707 0.000 2.485 228 Y HA 0.433 4.942 4.550 -0.068 0.000 0.345 228 Y C 0.239 175.843 175.900 -0.494 0.000 0.998 228 Y CA -1.448 56.223 58.100 -0.716 0.000 1.059 228 Y CB 1.573 39.247 38.460 -1.310 0.000 1.234 228 Y HN 0.409 nan 8.280 nan 0.000 0.461 229 T N 2.589 117.116 114.554 -0.044 0.000 2.870 229 T HA -0.030 4.280 4.350 -0.067 0.000 0.300 229 T C -0.209 174.614 174.700 0.204 0.000 0.989 229 T CA -0.129 62.032 62.100 0.102 0.000 1.139 229 T CB -0.158 68.795 68.868 0.142 0.000 0.920 229 T HN 0.463 nan 8.240 nan 0.000 0.537 230 H N 4.546 123.742 119.070 0.210 0.000 3.157 230 H HA 0.156 4.672 4.556 -0.066 0.000 0.260 230 H C 1.023 176.508 175.328 0.261 0.000 1.232 230 H CA -0.558 55.700 56.048 0.349 0.000 1.488 230 H CB -0.076 29.867 29.762 0.302 0.000 1.548 230 H HN 0.391 nan 8.280 nan 0.000 0.487 231 V N 6.088 126.256 119.914 0.423 0.000 2.252 231 V HA -0.313 3.767 4.120 -0.067 0.000 0.249 231 V C 2.231 178.560 176.094 0.391 0.000 1.056 231 V CA 2.063 64.577 62.300 0.356 0.000 1.022 231 V CB -0.944 31.053 31.823 0.291 0.000 0.641 231 V HN 0.609 nan 8.190 nan 0.000 0.445 232 F N 1.258 121.433 119.950 0.375 0.000 2.126 232 F HA -0.158 4.329 4.527 -0.067 0.000 0.299 232 F C 2.586 178.506 175.800 0.199 0.000 1.096 232 F CA 1.616 59.783 58.000 0.277 0.000 1.255 232 F CB -0.382 38.781 39.000 0.271 0.000 0.997 232 F HN -0.045 nan 8.300 nan 0.000 0.479 233 R N 0.389 120.869 120.500 -0.032 0.000 2.200 233 R HA -0.088 4.212 4.340 -0.067 0.000 0.234 233 R C 1.577 177.775 176.300 -0.170 0.000 1.127 233 R CA 1.154 57.074 56.100 -0.300 0.000 0.989 233 R CB -0.737 29.354 30.300 -0.348 0.000 0.869 233 R HN 0.391 nan 8.270 nan 0.000 0.459 234 L N -0.209 121.006 121.223 -0.015 0.000 2.910 234 L HA 0.193 4.493 4.340 -0.067 0.000 0.252 234 L C 1.878 178.828 176.870 0.133 0.000 1.195 234 L CA -0.138 54.766 54.840 0.106 0.000 1.003 234 L CB 0.186 42.364 42.059 0.198 0.000 1.328 234 L HN -0.061 nan 8.230 nan 0.000 0.540 235 K N 1.696 122.076 120.400 -0.033 0.000 2.209 235 K HA -0.175 4.105 4.320 -0.067 0.000 0.204 235 K C 2.047 178.639 176.600 -0.014 0.000 1.048 235 K CA 1.339 57.619 56.287 -0.011 0.000 0.940 235 K CB 0.234 32.700 32.500 -0.057 0.000 0.729 235 K HN 0.405 nan 8.250 nan 0.000 0.451 236 K N -0.814 119.568 120.400 -0.030 0.000 2.026 236 K HA -0.209 4.071 4.320 -0.067 0.000 0.208 236 K C 1.994 178.621 176.600 0.044 0.000 1.048 236 K CA 1.550 57.836 56.287 -0.001 0.000 0.929 236 K CB -0.755 31.749 32.500 0.006 0.000 0.713 236 K HN 0.241 nan 8.250 nan 0.000 0.439 237 W N 2.240 123.513 121.300 -0.045 0.000 2.388 237 W HA 0.024 4.643 4.660 -0.068 0.000 0.294 237 W C 1.626 178.092 176.519 -0.089 0.000 1.212 237 W CA 1.050 58.356 57.345 -0.065 0.000 1.271 237 W CB -0.028 29.400 29.460 -0.054 0.000 1.126 237 W HN -0.042 nan 8.180 nan 0.000 0.535 238 I N 0.416 120.916 120.570 -0.117 0.000 2.163 238 I HA -0.353 3.777 4.170 -0.067 0.000 0.240 238 I C 2.528 178.385 176.117 -0.433 0.000 1.081 238 I CA 1.689 62.778 61.300 -0.351 0.000 1.353 238 I CB -0.792 37.162 38.000 -0.076 0.000 1.054 238 I HN 0.039 nan 8.210 nan 0.000 0.407 239 Q N 0.573 120.220 119.800 -0.254 0.000 2.124 239 Q HA -0.260 4.040 4.340 -0.067 0.000 0.202 239 Q C 2.233 178.073 176.000 -0.266 0.000 0.977 239 Q CA 1.481 57.147 55.803 -0.230 0.000 0.850 239 Q CB -0.167 28.499 28.738 -0.119 0.000 0.901 239 Q HN 0.387 nan 8.270 nan 0.000 0.429 240 K N 0.484 120.725 120.400 -0.264 0.000 2.032 240 K HA -0.168 4.112 4.320 -0.067 0.000 0.209 240 K C 1.950 178.387 176.600 -0.273 0.000 1.048 240 K CA 1.394 57.544 56.287 -0.228 0.000 0.927 240 K CB 0.029 32.424 32.500 -0.176 0.000 0.712 240 K HN 0.023 nan 8.250 nan 0.000 0.441 241 V N 1.540 121.149 119.914 -0.509 0.000 2.307 241 V HA -0.249 3.831 4.120 -0.067 0.000 0.245 241 V C 2.305 178.154 176.094 -0.409 0.000 1.045 241 V CA 1.726 63.730 62.300 -0.495 0.000 1.024 241 V CB -0.346 30.804 31.823 -1.121 0.000 0.651 241 V HN 0.322 nan 8.190 nan 0.000 0.449 242 I N 1.583 121.758 120.570 -0.657 0.000 2.099 242 I HA -0.238 3.892 4.170 -0.067 0.000 0.239 242 I C 1.690 177.671 176.117 -0.227 0.000 1.066 242 I CA 2.093 62.989 61.300 -0.673 0.000 1.324 242 I CB -0.573 36.985 38.000 -0.738 0.000 1.037 242 I HN 0.538 nan 8.210 nan 0.000 0.401 243 D N -0.312 119.975 120.400 -0.188 0.000 2.519 243 D HA -0.082 4.518 4.640 -0.067 0.000 0.238 243 D C 1.106 177.341 176.300 -0.108 0.000 1.192 243 D CA 0.100 54.041 54.000 -0.099 0.000 0.835 243 D CB 0.137 40.883 40.800 -0.089 0.000 0.975 243 D HN 0.458 nan 8.370 nan 0.000 0.490 244 Q N -1.223 118.502 119.800 -0.125 0.000 2.181 244 Q HA 0.160 4.460 4.340 -0.067 0.000 0.244 244 Q C 0.100 175.840 176.000 -0.434 0.000 0.745 244 Q CA -0.033 55.594 55.803 -0.292 0.000 0.934 244 Q CB 0.333 28.829 28.738 -0.404 0.000 1.220 244 Q HN 0.271 nan 8.270 nan 0.000 0.478 245 F N -0.336 119.585 119.950 -0.048 0.000 2.706 245 F HA 0.538 5.025 4.527 -0.066 0.000 0.313 245 F C 0.782 176.697 175.800 0.193 0.000 1.096 245 F CA 0.434 58.473 58.000 0.065 0.000 1.219 245 F CB 2.037 41.032 39.000 -0.008 0.000 1.051 245 F HN 0.116 nan 8.300 nan 0.000 0.568 246 G N 0.000 109.010 108.800 0.350 0.000 5.446 246 G HA2 0.000 3.920 3.960 -0.067 0.000 0.244 246 G HA3 0.000 3.920 3.960 -0.067 0.000 0.244 246 G CA 0.000 45.317 45.100 0.361 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925