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 3obi_1_B DATA FIRST_RESID 3 DATA SEQUENCE HHQYVLTLSC PDRAGIVSAV STFLFENGQN ILDAQQYNDT ESGHFFXRVV DATA SEQUENCE FNAAAKVIPL ASLRTGFGVI AAKFTXGWHX RDRETRRKVX LLVSQSDHCL DATA SEQUENCE ADILYRWRVG DLHXIPTAIV SNHPRETFSG FDFGDIPFYH FPVNKDTRRQ DATA SEQUENCE QEAAITALIA QTHTDLVVLA RYXQILSDEX SARLAGRCIN IHHSFLPGFK DATA SEQUENCE GAKPYHQAFD RGVKLIGATA HYVTSALDEG PIIDQDVERI SHRDTPADLV DATA SEQUENCE RKGRDIERRV LSRALHYHLD DRVILNGRKT VVFTD 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.196 175.328 -0.219 0.000 0.993 3 H CA 0.000 55.965 56.048 -0.139 0.000 1.023 3 H CB 0.000 29.727 29.762 -0.059 0.000 1.292 4 H N 1.553 120.530 119.070 -0.155 0.000 2.848 4 H HA 0.340 4.894 4.556 -0.002 0.000 0.341 4 H C 0.420 175.421 175.328 -0.544 0.000 1.060 4 H CA 0.968 56.795 56.048 -0.368 0.000 1.444 4 H CB 0.939 30.427 29.762 -0.456 0.000 1.446 4 H HN 0.788 nan 8.280 nan 0.000 0.583 5 Q N 2.304 121.827 119.800 -0.463 0.000 2.266 5 Q HA 0.382 4.721 4.340 -0.002 0.000 0.261 5 Q C -1.010 174.537 176.000 -0.754 0.000 0.985 5 Q CA -0.727 54.798 55.803 -0.464 0.000 0.873 5 Q CB 1.834 30.425 28.738 -0.244 0.000 1.306 5 Q HN 0.573 nan 8.270 nan 0.000 0.447 6 Y N -0.588 119.417 120.300 -0.492 0.000 2.602 6 Y HA 0.646 5.195 4.550 -0.002 0.000 0.342 6 Y C -0.583 174.943 175.900 -0.623 0.000 1.029 6 Y CA -1.047 56.681 58.100 -0.620 0.000 1.080 6 Y CB 1.841 39.733 38.460 -0.946 0.000 1.284 6 Y HN 0.365 nan 8.280 nan 0.000 0.485 7 V N 3.443 123.261 119.914 -0.159 0.000 2.709 7 V HA 0.709 4.828 4.120 -0.002 0.000 0.308 7 V C -1.928 174.215 176.094 0.081 0.000 1.062 7 V CA -0.736 61.547 62.300 -0.029 0.000 0.901 7 V CB 1.879 33.712 31.823 0.017 0.000 1.003 7 V HN 0.649 nan 8.190 nan 0.000 0.425 8 L N 6.296 127.618 121.223 0.166 0.000 2.362 8 L HA 0.970 5.309 4.340 -0.002 0.000 0.275 8 L C -0.205 176.756 176.870 0.152 0.000 0.998 8 L CA 0.390 55.322 54.840 0.154 0.000 0.820 8 L CB 2.316 44.429 42.059 0.090 0.000 1.270 8 L HN 0.911 nan 8.230 nan 0.000 0.415 9 T N 2.921 117.594 114.554 0.198 0.000 2.907 9 T HA 0.861 5.210 4.350 -0.002 0.000 0.292 9 T C -0.799 174.071 174.700 0.284 0.000 1.043 9 T CA -0.679 61.561 62.100 0.233 0.000 1.003 9 T CB 1.673 70.680 68.868 0.232 0.000 1.084 9 T HN 1.003 nan 8.240 nan 0.000 0.483 10 L N -1.293 120.102 121.223 0.288 0.000 2.653 10 L HA 0.930 5.269 4.340 -0.002 0.000 0.257 10 L C -0.843 176.156 176.870 0.215 0.000 0.969 10 L CA -0.891 54.125 54.840 0.293 0.000 0.869 10 L CB 1.736 43.974 42.059 0.298 0.000 1.439 10 L HN 1.020 nan 8.230 nan 0.000 0.414 11 S N 0.232 116.015 115.700 0.138 0.000 2.546 11 S HA 0.997 5.466 4.470 -0.002 0.000 0.274 11 S C -0.429 174.177 174.600 0.010 0.000 1.121 11 S CA -0.095 58.043 58.200 -0.102 0.000 0.887 11 S CB 1.329 64.388 63.200 -0.235 0.000 1.094 11 S HN 2.157 nan 8.310 nan 0.000 0.474 12 C N -1.408 117.882 119.300 -0.016 0.000 3.306 12 C HA 0.792 5.251 4.460 -0.002 0.000 0.335 12 C C -3.322 171.697 174.990 0.048 0.000 1.382 12 C CA -1.748 57.329 59.018 0.099 0.000 1.254 12 C CB 0.344 28.154 27.740 0.117 0.000 1.555 12 C HN 0.653 nan 8.230 nan 0.000 0.463 13 P HA 0.192 nan 4.420 nan 0.000 0.265 13 P C -0.604 176.621 177.300 -0.125 0.000 1.193 13 P CA 0.705 63.639 63.100 -0.276 0.000 0.765 13 P CB 0.339 31.932 31.700 -0.179 0.000 0.823 14 D N 2.376 122.691 120.400 -0.143 0.000 2.424 14 D HA 0.197 4.836 4.640 -0.002 0.000 0.244 14 D C 0.047 176.303 176.300 -0.073 0.000 1.134 14 D CA 0.529 54.494 54.000 -0.058 0.000 0.881 14 D CB 0.362 41.154 40.800 -0.013 0.000 1.191 14 D HN 0.186 nan 8.370 nan 0.000 0.445 15 R N 1.968 122.415 120.500 -0.088 0.000 2.690 15 R HA 0.612 4.951 4.340 -0.002 0.000 0.269 15 R C -1.514 174.733 176.300 -0.089 0.000 1.037 15 R CA -0.899 55.169 56.100 -0.053 0.000 0.877 15 R CB 0.967 31.280 30.300 0.021 0.000 1.255 15 R HN 0.441 nan 8.270 nan 0.000 0.467 16 A N 0.721 123.508 122.820 -0.055 0.000 2.407 16 A HA 0.468 4.787 4.320 -0.002 0.000 0.248 16 A C 1.003 178.575 177.584 -0.021 0.000 1.082 16 A CA 0.716 52.715 52.037 -0.064 0.000 0.785 16 A CB 0.022 18.997 19.000 -0.041 0.000 1.020 16 A HN 1.415 nan 8.150 nan 0.000 0.489 17 G N 1.218 109.972 108.800 -0.077 0.000 2.176 17 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.252 17 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.252 17 G C 0.598 175.420 174.900 -0.130 0.000 1.024 17 G CA 0.564 45.633 45.100 -0.050 0.000 0.755 17 G HN 0.700 nan 8.290 nan 0.000 0.507 18 I N -0.403 119.982 120.570 -0.308 0.000 2.202 18 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 18 I C 2.734 178.643 176.117 -0.346 0.000 1.091 18 I CA 1.471 62.447 61.300 -0.540 0.000 1.368 18 I CB -0.431 37.214 38.000 -0.591 0.000 1.058 18 I HN 0.185 nan 8.210 nan 0.000 0.410 19 V N -0.101 119.682 119.914 -0.219 0.000 2.343 19 V HA -0.291 3.828 4.120 -0.002 0.000 0.247 19 V C 2.597 178.657 176.094 -0.058 0.000 1.051 19 V CA 2.134 64.402 62.300 -0.053 0.000 1.036 19 V CB -0.741 31.100 31.823 0.030 0.000 0.654 19 V HN 0.461 nan 8.190 nan 0.000 0.451 20 S N 0.122 115.778 115.700 -0.074 0.000 2.359 20 S HA -0.247 4.222 4.470 -0.002 0.000 0.224 20 S C 2.157 176.741 174.600 -0.026 0.000 1.035 20 S CA 1.904 60.083 58.200 -0.036 0.000 1.018 20 S CB -0.406 62.780 63.200 -0.024 0.000 0.876 20 S HN 0.632 nan 8.310 nan 0.000 0.448 21 A N 0.624 123.389 122.820 -0.090 0.000 1.877 21 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 21 A C 2.373 179.932 177.584 -0.041 0.000 1.186 21 A CA 1.902 53.883 52.037 -0.093 0.000 0.620 21 A CB -1.040 17.775 19.000 -0.309 0.000 0.822 21 A HN 0.472 nan 8.150 nan 0.000 0.443 22 V N 0.874 120.748 119.914 -0.066 0.000 2.307 22 V HA -0.216 3.903 4.120 -0.002 0.000 0.245 22 V C 2.991 179.165 176.094 0.133 0.000 1.045 22 V CA 2.354 64.714 62.300 0.099 0.000 1.024 22 V CB -0.965 30.907 31.823 0.081 0.000 0.651 22 V HN 0.789 nan 8.190 nan 0.000 0.449 23 S N -0.437 115.301 115.700 0.064 0.000 2.383 23 S HA -0.200 4.269 4.470 -0.002 0.000 0.227 23 S C 1.917 176.580 174.600 0.106 0.000 1.026 23 S CA 1.787 60.020 58.200 0.054 0.000 0.981 23 S CB -0.803 62.406 63.200 0.014 0.000 0.818 23 S HN 0.568 nan 8.310 nan 0.000 0.472 24 T N 1.871 116.498 114.554 0.122 0.000 2.777 24 T HA 0.022 4.371 4.350 -0.002 0.000 0.266 24 T C 1.266 176.058 174.700 0.154 0.000 1.040 24 T CA 1.323 63.528 62.100 0.175 0.000 1.141 24 T CB -0.596 68.351 68.868 0.132 0.000 0.868 24 T HN 0.470 nan 8.240 nan 0.000 0.444 25 F N 1.932 121.893 119.950 0.018 0.000 2.069 25 F HA -0.095 4.431 4.527 -0.002 0.000 0.298 25 F C 1.901 177.676 175.800 -0.041 0.000 1.113 25 F CA 1.302 59.297 58.000 -0.008 0.000 1.214 25 F CB -0.504 38.512 39.000 0.027 0.000 0.978 25 F HN 0.041 nan 8.300 nan 0.000 0.474 26 L N -1.047 120.153 121.223 -0.038 0.000 2.083 26 L HA -0.200 4.139 4.340 -0.002 0.000 0.209 26 L C 2.414 179.198 176.870 -0.144 0.000 1.083 26 L CA 1.227 55.922 54.840 -0.242 0.000 0.752 26 L CB -0.936 40.962 42.059 -0.268 0.000 0.899 26 L HN 0.252 nan 8.230 nan 0.000 0.433 27 F N 1.388 121.236 119.950 -0.171 0.000 2.051 27 F HA -0.204 4.322 4.527 -0.002 0.000 0.296 27 F C 2.432 178.145 175.800 -0.145 0.000 1.122 27 F CA 1.682 59.609 58.000 -0.122 0.000 1.201 27 F CB -0.420 38.537 39.000 -0.072 0.000 0.978 27 F HN 0.051 nan 8.300 nan 0.000 0.472 28 E N -0.257 119.709 120.200 -0.389 0.000 2.204 28 E HA -0.203 4.146 4.350 -0.002 0.000 0.195 28 E C 1.208 177.560 176.600 -0.415 0.000 0.990 28 E CA 1.022 57.139 56.400 -0.473 0.000 0.821 28 E CB -0.359 29.169 29.700 -0.288 0.000 0.750 28 E HN 0.519 nan 8.360 nan 0.000 0.477 29 N N 0.077 118.499 118.700 -0.463 0.000 2.362 29 N HA 0.008 4.747 4.740 -0.002 0.000 0.204 29 N C 0.550 175.901 175.510 -0.264 0.000 1.166 29 N CA 0.597 53.389 53.050 -0.430 0.000 0.831 29 N CB 1.060 39.131 38.487 -0.693 0.000 1.008 29 N HN 0.198 nan 8.380 nan 0.000 0.472 30 G N 1.126 109.791 108.800 -0.225 0.000 2.179 30 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.257 30 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.257 30 G C 0.079 174.968 174.900 -0.018 0.000 1.010 30 G CA 0.256 45.288 45.100 -0.113 0.000 0.736 30 G HN 0.259 nan 8.290 nan 0.000 0.513 31 Q N -0.683 119.106 119.800 -0.018 0.000 2.204 31 Q HA 0.642 4.981 4.340 -0.002 0.000 0.254 31 Q C -0.172 175.895 176.000 0.112 0.000 0.981 31 Q CA -0.873 54.975 55.803 0.075 0.000 0.897 31 Q CB 1.478 30.210 28.738 -0.009 0.000 1.273 31 Q HN 0.317 nan 8.270 nan 0.000 0.464 32 N N -0.005 118.799 118.700 0.173 0.000 2.295 32 N HA 0.400 5.139 4.740 -0.002 0.000 0.293 32 N C -1.336 174.285 175.510 0.184 0.000 1.040 32 N CA -0.393 52.746 53.050 0.148 0.000 0.840 32 N CB 1.130 39.693 38.487 0.126 0.000 1.468 32 N HN 0.473 nan 8.380 nan 0.000 0.478 33 I N 4.337 124.984 120.570 0.128 0.000 2.416 33 I HA 0.104 4.273 4.170 -0.002 0.000 0.288 33 I C 1.016 177.196 176.117 0.105 0.000 1.051 33 I CA -0.206 61.177 61.300 0.138 0.000 1.375 33 I CB 0.851 38.899 38.000 0.080 0.000 1.407 33 I HN 0.552 nan 8.210 nan 0.000 0.516 34 L N 4.830 126.122 121.223 0.114 0.000 2.221 34 L HA 0.166 4.505 4.340 -0.002 0.000 0.202 34 L C 0.246 177.142 176.870 0.044 0.000 1.074 34 L CA 0.592 55.471 54.840 0.066 0.000 0.795 34 L CB -0.008 42.083 42.059 0.053 0.000 0.960 34 L HN 0.702 nan 8.230 nan 0.000 0.458 35 D N -0.806 119.623 120.400 0.047 0.000 2.706 35 D HA 0.532 5.171 4.640 -0.002 0.000 0.225 35 D C -1.346 174.960 176.300 0.010 0.000 1.241 35 D CA -0.377 53.635 54.000 0.019 0.000 0.784 35 D CB 2.586 43.391 40.800 0.009 0.000 1.521 35 D HN -0.043 nan 8.370 nan 0.000 0.461 36 A N 1.060 123.862 122.820 -0.030 0.000 2.604 36 A HA 0.647 4.966 4.320 -0.002 0.000 0.295 36 A C -1.736 175.754 177.584 -0.156 0.000 1.067 36 A CA -0.760 51.234 52.037 -0.072 0.000 0.683 36 A CB 2.123 21.111 19.000 -0.019 0.000 1.281 36 A HN 0.404 nan 8.150 nan 0.000 0.407 37 Q N 0.111 119.726 119.800 -0.309 0.000 2.315 37 Q HA 0.677 5.016 4.340 -0.002 0.000 0.273 37 Q C -1.455 174.241 176.000 -0.507 0.000 1.053 37 Q CA -0.308 55.191 55.803 -0.507 0.000 0.817 37 Q CB 2.313 30.436 28.738 -1.024 0.000 1.326 37 Q HN 0.662 nan 8.270 nan 0.000 0.423 38 Q N 0.982 120.640 119.800 -0.236 0.000 2.359 38 Q HA 0.722 5.061 4.340 -0.002 0.000 0.274 38 Q C -1.806 174.237 176.000 0.073 0.000 1.074 38 Q CA -0.812 54.923 55.803 -0.112 0.000 0.810 38 Q CB 2.681 31.424 28.738 0.008 0.000 1.342 38 Q HN 0.631 nan 8.270 nan 0.000 0.427 39 Y N 1.130 121.342 120.300 -0.147 0.000 2.441 39 Y HA 0.574 5.123 4.550 -0.002 0.000 0.334 39 Y C -1.755 174.080 175.900 -0.109 0.000 1.061 39 Y CA -0.909 57.189 58.100 -0.004 0.000 1.032 39 Y CB 1.706 40.264 38.460 0.163 0.000 1.266 39 Y HN 0.677 nan 8.280 nan 0.000 0.441 40 N N 4.688 122.946 118.700 -0.737 0.000 2.476 40 N HA 0.137 4.876 4.740 -0.002 0.000 0.257 40 N C -1.626 173.434 175.510 -0.750 0.000 0.970 40 N CA -0.304 52.525 53.050 -0.368 0.000 0.938 40 N CB 0.895 39.446 38.487 0.105 0.000 1.144 40 N HN 0.760 nan 8.380 nan 0.000 0.500 41 D N 2.493 122.650 120.400 -0.406 0.000 2.402 41 D HA 0.041 4.680 4.640 -0.002 0.000 0.235 41 D C 1.144 177.474 176.300 0.050 0.000 1.226 41 D CA -0.062 53.881 54.000 -0.095 0.000 0.918 41 D CB 0.567 41.559 40.800 0.319 0.000 1.043 41 D HN 0.625 nan 8.370 nan 0.000 0.506 42 T N 0.454 115.018 114.554 0.018 0.000 2.995 42 T HA -0.129 4.220 4.350 -0.002 0.000 0.269 42 T C 1.353 176.096 174.700 0.071 0.000 1.091 42 T CA 0.502 62.630 62.100 0.046 0.000 1.128 42 T CB 0.231 69.120 68.868 0.036 0.000 0.891 42 T HN 0.312 nan 8.240 nan 0.000 0.492 43 E N 2.089 122.347 120.200 0.096 0.000 2.076 43 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 43 E C 2.300 178.973 176.600 0.120 0.000 0.979 43 E CA 1.493 57.952 56.400 0.097 0.000 0.807 43 E CB -0.188 29.570 29.700 0.097 0.000 0.761 43 E HN 0.714 nan 8.360 nan 0.000 0.454 44 S N -1.122 114.684 115.700 0.177 0.000 2.548 44 S HA 0.186 4.655 4.470 -0.002 0.000 0.215 44 S C 1.383 176.157 174.600 0.290 0.000 0.976 44 S CA 0.726 59.079 58.200 0.255 0.000 0.908 44 S CB 0.202 63.593 63.200 0.318 0.000 0.781 44 S HN 0.368 nan 8.310 nan 0.000 0.519 45 G N 0.912 109.804 108.800 0.152 0.000 2.221 45 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.265 45 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.265 45 G C -0.266 174.538 174.900 -0.160 0.000 1.041 45 G CA 0.414 45.515 45.100 0.002 0.000 0.807 45 G HN 0.741 nan 8.290 nan 0.000 0.502 46 H N -1.813 117.314 119.070 0.095 0.000 2.622 46 H HA 0.699 5.254 4.556 -0.002 0.000 0.363 46 H C -0.657 174.659 175.328 -0.021 0.000 1.151 46 H CA -0.744 55.303 56.048 -0.002 0.000 1.184 46 H CB 1.549 31.283 29.762 -0.046 0.000 1.643 46 H HN 0.174 nan 8.280 nan 0.000 0.531 47 F N 2.397 122.187 119.950 -0.267 0.000 2.492 47 F HA 0.557 5.083 4.527 -0.002 0.000 0.327 47 F C -1.364 174.162 175.800 -0.457 0.000 1.079 47 F CA -0.680 57.206 58.000 -0.191 0.000 0.967 47 F CB 0.620 39.566 39.000 -0.090 0.000 1.169 47 F HN 0.411 nan 8.300 nan 0.000 0.472 51 V N 4.386 124.341 119.914 0.068 0.000 2.623 51 V HA 0.484 4.603 4.120 -0.002 0.000 0.304 51 V C -0.520 175.701 176.094 0.211 0.000 1.054 51 V CA -0.816 61.560 62.300 0.126 0.000 0.882 51 V CB 1.991 33.909 31.823 0.159 0.000 1.002 51 V HN 0.485 nan 8.190 nan 0.000 0.424 52 V N 6.257 126.268 119.914 0.161 0.000 2.398 52 V HA 0.727 4.846 4.120 -0.002 0.000 0.286 52 V C -0.449 175.765 176.094 0.201 0.000 1.026 52 V CA -0.393 61.962 62.300 0.092 0.000 0.868 52 V CB 1.201 33.038 31.823 0.024 0.000 0.982 52 V HN 0.835 nan 8.190 nan 0.000 0.443 53 F N 3.116 123.121 119.950 0.092 0.000 2.685 53 F HA 0.909 5.435 4.527 -0.002 0.000 0.315 53 F C -0.824 175.072 175.800 0.159 0.000 1.126 53 F CA -1.039 57.026 58.000 0.109 0.000 0.950 53 F CB 1.896 40.963 39.000 0.111 0.000 1.360 53 F HN 0.498 nan 8.300 nan 0.000 0.469 54 N N 0.742 119.660 118.700 0.363 0.000 2.732 54 N HA 0.652 5.391 4.740 -0.002 0.000 0.259 54 N C -1.551 174.157 175.510 0.331 0.000 1.402 54 N CA -0.611 52.606 53.050 0.278 0.000 0.829 54 N CB 1.258 39.798 38.487 0.089 0.000 1.495 54 N HN 1.070 nan 8.380 nan 0.000 0.511 55 A N -0.665 122.322 122.820 0.280 0.000 2.511 55 A HA 0.589 4.908 4.320 -0.002 0.000 0.242 55 A C 0.676 178.342 177.584 0.137 0.000 1.069 55 A CA 0.530 52.692 52.037 0.208 0.000 0.763 55 A CB -0.543 18.567 19.000 0.184 0.000 1.001 55 A HN 1.063 nan 8.150 nan 0.000 0.498 56 A N 2.169 125.054 122.820 0.108 0.000 2.185 56 A HA 0.637 4.956 4.320 -0.002 0.000 0.208 56 A C 1.950 179.566 177.584 0.053 0.000 2.237 56 A CA 0.795 52.880 52.037 0.080 0.000 1.587 56 A CB -0.918 18.136 19.000 0.090 0.000 1.091 56 A HN 1.690 nan 8.150 nan 0.000 0.449 57 A N -0.603 122.238 122.820 0.034 0.000 2.066 57 A HA 0.214 4.533 4.320 -0.002 0.000 0.218 57 A C 0.802 178.384 177.584 -0.002 0.000 1.157 57 A CA 0.980 53.022 52.037 0.008 0.000 0.670 57 A CB -0.243 18.748 19.000 -0.016 0.000 0.804 57 A HN 0.461 nan 8.150 nan 0.000 0.453 58 K N -0.492 119.908 120.400 0.000 0.000 2.427 58 K HA 0.546 4.865 4.320 -0.002 0.000 0.252 58 K C -1.627 174.993 176.600 0.034 0.000 0.931 58 K CA -0.638 55.647 56.287 -0.003 0.000 0.793 58 K CB 2.852 35.326 32.500 -0.043 0.000 1.211 58 K HN -0.116 nan 8.250 nan 0.000 0.426 59 V N 4.919 124.860 119.914 0.044 0.000 2.320 59 V HA 0.316 4.435 4.120 -0.002 0.000 0.265 59 V C -0.219 175.910 176.094 0.058 0.000 1.048 59 V CA -0.463 61.884 62.300 0.080 0.000 0.865 59 V CB 0.106 31.980 31.823 0.084 0.000 1.043 59 V HN 0.610 nan 8.190 nan 0.000 0.474 60 I N 7.849 128.452 120.570 0.056 0.000 2.362 60 I HA 0.403 4.572 4.170 -0.002 0.000 0.289 60 I C -2.018 174.104 176.117 0.008 0.000 0.994 60 I CA -2.000 59.311 61.300 0.018 0.000 1.158 60 I CB 2.185 40.175 38.000 -0.016 0.000 1.315 60 I HN 0.396 nan 8.210 nan 0.000 0.451 61 P HA 0.005 nan 4.420 nan 0.000 0.269 61 P C 0.711 177.965 177.300 -0.077 0.000 1.215 61 P CA -0.466 62.632 63.100 -0.005 0.000 0.780 61 P CB 1.244 32.952 31.700 0.013 0.000 0.898 62 L N 3.015 124.160 121.223 -0.129 0.000 1.997 62 L HA -0.262 4.077 4.340 -0.002 0.000 0.216 62 L C 2.385 179.231 176.870 -0.040 0.000 1.074 62 L CA 2.762 57.497 54.840 -0.175 0.000 0.763 62 L CB -1.793 40.223 42.059 -0.072 0.000 0.890 62 L HN 0.515 nan 8.230 nan 0.000 0.434 63 A N -1.635 121.182 122.820 -0.004 0.000 1.948 63 A HA -0.235 4.084 4.320 -0.002 0.000 0.220 63 A C 2.369 179.987 177.584 0.056 0.000 1.177 63 A CA 2.277 54.331 52.037 0.029 0.000 0.636 63 A CB -0.965 18.049 19.000 0.022 0.000 0.815 63 A HN 0.607 nan 8.150 nan 0.000 0.449 64 S N -0.286 115.441 115.700 0.044 0.000 2.357 64 S HA -0.017 4.452 4.470 -0.002 0.000 0.221 64 S C 1.833 176.506 174.600 0.122 0.000 1.031 64 S CA 1.223 59.463 58.200 0.067 0.000 0.982 64 S CB -0.450 62.774 63.200 0.040 0.000 0.853 64 S HN 0.503 nan 8.310 nan 0.000 0.458 65 L N 1.128 122.418 121.223 0.113 0.000 2.012 65 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 65 L C 2.769 179.829 176.870 0.317 0.000 1.073 65 L CA 1.396 56.374 54.840 0.231 0.000 0.748 65 L CB -0.464 41.679 42.059 0.140 0.000 0.891 65 L HN 0.229 nan 8.230 nan 0.000 0.431 66 R N -0.705 119.952 120.500 0.261 0.000 2.096 66 R HA -0.172 4.167 4.340 -0.002 0.000 0.240 66 R C 2.303 178.823 176.300 0.367 0.000 1.139 66 R CA 2.150 58.498 56.100 0.414 0.000 0.952 66 R CB -0.748 29.727 30.300 0.292 0.000 0.854 66 R HN 0.365 nan 8.270 nan 0.000 0.436 67 T N -0.299 114.392 114.554 0.228 0.000 2.652 67 T HA -0.157 4.192 4.350 -0.002 0.000 0.267 67 T C 1.874 176.655 174.700 0.134 0.000 1.039 67 T CA 1.545 63.743 62.100 0.164 0.000 1.153 67 T CB -0.730 68.207 68.868 0.115 0.000 0.863 67 T HN 0.569 nan 8.240 nan 0.000 0.428 68 G N 0.614 109.530 108.800 0.194 0.000 2.491 68 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.218 68 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.218 68 G C 1.380 176.233 174.900 -0.079 0.000 1.180 68 G CA 0.699 45.959 45.100 0.267 0.000 0.774 68 G HN 0.470 nan 8.290 nan 0.000 0.562 69 F N 2.433 122.081 119.950 -0.503 0.000 2.234 69 F HA 0.082 4.608 4.527 -0.002 0.000 0.299 69 F C 2.596 177.880 175.800 -0.860 0.000 1.087 69 F CA 1.199 58.493 58.000 -1.178 0.000 1.340 69 F CB -0.328 37.989 39.000 -1.137 0.000 1.031 69 F HN 0.131 nan 8.300 nan 0.000 0.500 70 G N -0.146 108.421 108.800 -0.387 0.000 2.485 70 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.221 70 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.221 70 G C 1.715 176.454 174.900 -0.270 0.000 1.115 70 G CA 1.252 46.249 45.100 -0.171 0.000 0.751 70 G HN 0.343 nan 8.290 nan 0.000 0.567 71 V N 0.887 120.624 119.914 -0.295 0.000 2.358 71 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 71 V C 2.742 178.642 176.094 -0.322 0.000 1.047 71 V CA 1.509 63.673 62.300 -0.227 0.000 1.035 71 V CB -0.340 31.398 31.823 -0.141 0.000 0.658 71 V HN 0.406 nan 8.190 nan 0.000 0.452 72 I N 0.417 120.636 120.570 -0.585 0.000 2.202 72 I HA -0.188 3.981 4.170 -0.002 0.000 0.242 72 I C 2.726 178.520 176.117 -0.538 0.000 1.091 72 I CA 1.364 62.313 61.300 -0.585 0.000 1.368 72 I CB -0.642 36.762 38.000 -0.994 0.000 1.058 72 I HN 0.271 nan 8.210 nan 0.000 0.410 73 A N 0.939 123.198 122.820 -0.935 0.000 1.917 73 A HA -0.260 4.059 4.320 -0.002 0.000 0.219 73 A C 2.531 180.009 177.584 -0.177 0.000 1.182 73 A CA 2.247 53.914 52.037 -0.616 0.000 0.633 73 A CB -0.936 17.505 19.000 -0.932 0.000 0.819 73 A HN 0.459 nan 8.150 nan 0.000 0.448 74 A N -0.254 122.478 122.820 -0.147 0.000 1.877 74 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 74 A C 2.149 179.690 177.584 -0.071 0.000 1.186 74 A CA 2.086 54.093 52.037 -0.050 0.000 0.620 74 A CB -0.540 18.435 19.000 -0.040 0.000 0.822 74 A HN 0.592 nan 8.150 nan 0.000 0.443 75 K N -1.410 118.919 120.400 -0.117 0.000 2.074 75 K HA -0.166 4.153 4.320 -0.002 0.000 0.209 75 K C 1.160 177.592 176.600 -0.281 0.000 1.048 75 K CA 1.898 58.063 56.287 -0.202 0.000 0.926 75 K CB -0.313 32.037 32.500 -0.250 0.000 0.713 75 K HN 0.407 nan 8.250 nan 0.000 0.444 76 F N 1.556 121.409 119.950 -0.162 0.000 2.765 76 F HA 0.101 4.627 4.527 -0.002 0.000 0.302 76 F C 0.420 176.175 175.800 -0.076 0.000 1.111 76 F CA 0.384 58.308 58.000 -0.127 0.000 1.359 76 F CB -0.090 38.820 39.000 -0.151 0.000 1.097 76 F HN 0.005 nan 8.300 nan 0.000 0.577 80 W N 2.415 123.798 121.300 0.138 0.000 3.074 80 W HA 0.852 5.511 4.660 -0.002 0.000 0.332 80 W C -1.777 174.861 176.519 0.198 0.000 1.253 80 W CA -1.159 56.288 57.345 0.170 0.000 1.180 80 W CB 1.196 30.795 29.460 0.231 0.000 1.445 80 W HN 0.802 nan 8.180 nan 0.000 0.573 84 D N 0.698 121.184 120.400 0.144 0.000 2.348 84 D HA 0.178 4.817 4.640 -0.002 0.000 0.253 84 D C 0.567 176.847 176.300 -0.034 0.000 1.161 84 D CA -0.143 53.880 54.000 0.038 0.000 0.876 84 D CB 1.214 42.014 40.800 -0.000 0.000 1.160 84 D HN 0.522 nan 8.370 nan 0.000 0.459 85 R N 2.174 122.605 120.500 -0.114 0.000 2.159 85 R HA -0.113 4.226 4.340 -0.002 0.000 0.237 85 R C 1.434 177.700 176.300 -0.057 0.000 1.131 85 R CA 0.807 56.863 56.100 -0.073 0.000 0.982 85 R CB 0.235 30.474 30.300 -0.102 0.000 0.868 85 R HN 0.505 nan 8.270 nan 0.000 0.453 86 E N 0.213 120.377 120.200 -0.059 0.000 2.274 86 E HA -0.031 4.318 4.350 -0.002 0.000 0.194 86 E C 0.016 176.613 176.600 -0.005 0.000 0.996 86 E CA 0.667 57.044 56.400 -0.038 0.000 0.840 86 E CB 0.175 29.877 29.700 0.002 0.000 0.772 86 E HN 0.155 nan 8.360 nan 0.000 0.491 87 T N 2.432 116.993 114.554 0.012 0.000 2.738 87 T HA 0.190 4.539 4.350 -0.002 0.000 0.293 87 T C 0.316 175.048 174.700 0.053 0.000 0.913 87 T CA -0.080 62.039 62.100 0.033 0.000 1.103 87 T CB 0.419 69.310 68.868 0.038 0.000 0.880 87 T HN -0.034 nan 8.240 nan 0.000 0.526 88 R N 2.910 123.448 120.500 0.064 0.000 2.438 88 R HA 0.265 4.604 4.340 -0.002 0.000 0.287 88 R C 0.645 176.988 176.300 0.073 0.000 1.077 88 R CA -0.492 55.662 56.100 0.091 0.000 1.034 88 R CB 0.802 31.175 30.300 0.122 0.000 0.993 88 R HN 0.488 nan 8.270 nan 0.000 0.459 89 R N 2.165 122.711 120.500 0.077 0.000 2.590 89 R HA 0.019 4.358 4.340 -0.002 0.000 0.274 89 R C -0.174 176.137 176.300 0.019 0.000 1.061 89 R CA 0.200 56.333 56.100 0.054 0.000 1.081 89 R CB 0.541 30.884 30.300 0.073 0.000 0.984 89 R HN 0.325 nan 8.270 nan 0.000 0.448 90 K N 2.041 122.442 120.400 0.001 0.000 2.285 90 K HA 0.216 4.535 4.320 -0.002 0.000 0.286 90 K C -0.452 176.107 176.600 -0.068 0.000 1.072 90 K CA -0.300 55.967 56.287 -0.033 0.000 0.913 90 K CB 1.150 33.645 32.500 -0.009 0.000 1.067 90 K HN 0.225 nan 8.250 nan 0.000 0.479 94 L N 4.225 125.276 121.223 -0.287 0.000 2.295 94 L HA 0.822 5.161 4.340 -0.002 0.000 0.285 94 L C -0.051 176.755 176.870 -0.108 0.000 1.035 94 L CA -0.408 54.218 54.840 -0.357 0.000 0.806 94 L CB 1.876 43.493 42.059 -0.735 0.000 1.214 94 L HN 0.378 nan 8.230 nan 0.000 0.426 95 V N -0.357 119.586 119.914 0.048 0.000 3.007 95 V HA 0.767 4.886 4.120 -0.002 0.000 0.311 95 V C -0.155 176.255 176.094 0.526 0.000 1.120 95 V CA -0.334 62.125 62.300 0.264 0.000 0.980 95 V CB 1.744 33.641 31.823 0.125 0.000 1.033 95 V HN 0.641 nan 8.190 nan 0.000 0.429 96 S N 0.947 116.954 115.700 0.511 0.000 3.036 96 S HA 0.143 4.612 4.470 -0.002 0.000 0.194 96 S C 1.172 176.045 174.600 0.455 0.000 0.797 96 S CA 0.843 59.345 58.200 0.504 0.000 0.822 96 S CB 0.282 63.638 63.200 0.260 0.000 0.810 96 S HN 0.946 nan 8.310 nan 0.000 0.629 97 Q N 0.382 120.318 119.800 0.226 0.000 2.620 97 Q HA 0.316 4.655 4.340 -0.002 0.000 0.232 97 Q C -0.425 175.623 176.000 0.081 0.000 0.836 97 Q CA 0.085 55.874 55.803 -0.024 0.000 0.938 97 Q CB 0.380 29.077 28.738 -0.069 0.000 1.242 97 Q HN 0.330 nan 8.270 nan 0.000 0.624 98 S N 2.993 118.807 115.700 0.191 0.000 2.525 98 S HA -0.023 4.446 4.470 -0.002 0.000 0.285 98 S C -0.116 174.690 174.600 0.344 0.000 1.283 98 S CA 0.356 58.726 58.200 0.284 0.000 1.072 98 S CB 0.722 64.138 63.200 0.360 0.000 0.867 98 S HN 0.489 nan 8.310 nan 0.000 0.492 99 D N 1.115 121.761 120.400 0.410 0.000 2.363 99 D HA -0.062 4.577 4.640 -0.002 0.000 0.214 99 D C 1.267 177.791 176.300 0.375 0.000 1.093 99 D CA 0.044 54.330 54.000 0.478 0.000 0.837 99 D CB -0.230 41.015 40.800 0.742 0.000 0.948 99 D HN 0.776 nan 8.370 nan 0.000 0.507 100 H N -0.492 118.719 119.070 0.236 0.000 2.363 100 H HA 0.008 4.563 4.556 -0.002 0.000 0.301 100 H C 1.350 176.776 175.328 0.164 0.000 1.074 100 H CA 1.040 57.197 56.048 0.180 0.000 1.354 100 H CB -0.897 28.939 29.762 0.122 0.000 1.397 100 H HN 0.170 nan 8.280 nan 0.000 0.516 101 C N 1.040 120.120 119.300 -0.367 0.000 2.453 101 C HA -0.061 4.398 4.460 -0.002 0.000 0.277 101 C C 3.035 178.013 174.990 -0.020 0.000 1.262 101 C CA 0.577 59.496 59.018 -0.164 0.000 1.718 101 C CB -1.134 26.464 27.740 -0.238 0.000 2.031 101 C HN 0.481 nan 8.230 nan 0.000 0.480 102 L N 2.183 123.399 121.223 -0.012 0.000 1.990 102 L HA -0.137 4.202 4.340 -0.002 0.000 0.213 102 L C 2.609 179.569 176.870 0.150 0.000 1.072 102 L CA 2.599 57.442 54.840 0.005 0.000 0.755 102 L CB -1.037 40.977 42.059 -0.076 0.000 0.889 102 L HN 0.293 nan 8.230 nan 0.000 0.432 103 A N -1.059 121.952 122.820 0.318 0.000 1.908 103 A HA -0.306 4.013 4.320 -0.002 0.000 0.218 103 A C 2.111 179.880 177.584 0.307 0.000 1.181 103 A CA 2.104 54.406 52.037 0.442 0.000 0.627 103 A CB -1.115 18.142 19.000 0.429 0.000 0.818 103 A HN 0.616 nan 8.150 nan 0.000 0.445 104 D N -0.525 120.011 120.400 0.228 0.000 2.117 104 D HA -0.087 4.552 4.640 -0.002 0.000 0.198 104 D C 1.760 178.193 176.300 0.223 0.000 0.982 104 D CA 1.235 55.368 54.000 0.222 0.000 0.828 104 D CB -0.167 40.730 40.800 0.162 0.000 0.967 104 D HN 0.487 nan 8.370 nan 0.000 0.464 105 I N 0.104 120.765 120.570 0.151 0.000 2.163 105 I HA -0.258 3.911 4.170 -0.002 0.000 0.243 105 I C 2.245 178.483 176.117 0.202 0.000 1.085 105 I CA 0.767 62.137 61.300 0.118 0.000 1.347 105 I CB -0.210 37.808 38.000 0.029 0.000 1.044 105 I HN 0.136 nan 8.210 nan 0.000 0.408 106 L N -0.665 120.710 121.223 0.253 0.000 2.046 106 L HA -0.258 4.081 4.340 -0.002 0.000 0.208 106 L C 2.701 179.814 176.870 0.404 0.000 1.077 106 L CA 1.428 56.505 54.840 0.396 0.000 0.747 106 L CB -0.807 41.494 42.059 0.404 0.000 0.896 106 L HN 0.276 nan 8.230 nan 0.000 0.432 107 Y N 1.001 121.425 120.300 0.207 0.000 2.114 107 Y HA -0.220 4.329 4.550 -0.002 0.000 0.284 107 Y C 2.796 178.744 175.900 0.080 0.000 1.143 107 Y CA 1.448 59.621 58.100 0.122 0.000 1.135 107 Y CB -0.174 38.341 38.460 0.091 0.000 0.980 107 Y HN -0.037 nan 8.280 nan 0.000 0.499 108 R N -0.618 119.857 120.500 -0.042 0.000 2.096 108 R HA -0.219 4.120 4.340 -0.002 0.000 0.235 108 R C 2.075 178.317 176.300 -0.097 0.000 1.127 108 R CA 1.555 57.557 56.100 -0.163 0.000 0.968 108 R CB -1.648 28.643 30.300 -0.016 0.000 0.861 108 R HN 0.629 nan 8.270 nan 0.000 0.440 109 W N 2.232 123.459 121.300 -0.122 0.000 2.354 109 W HA -0.139 4.520 4.660 -0.002 0.000 0.315 109 W C 2.051 178.509 176.519 -0.102 0.000 1.206 109 W CA 1.244 58.532 57.345 -0.095 0.000 1.290 109 W CB -0.364 29.077 29.460 -0.033 0.000 1.152 109 W HN -0.089 nan 8.180 nan 0.000 0.489 110 R N 0.032 120.286 120.500 -0.411 0.000 2.105 110 R HA -0.149 4.190 4.340 -0.002 0.000 0.239 110 R C 1.963 177.986 176.300 -0.462 0.000 1.135 110 R CA 2.164 57.889 56.100 -0.624 0.000 0.967 110 R CB -0.935 29.179 30.300 -0.309 0.000 0.861 110 R HN 0.347 nan 8.270 nan 0.000 0.442 111 V N -3.068 116.587 119.914 -0.433 0.000 3.649 111 V HA 0.385 4.504 4.120 -0.002 0.000 0.275 111 V C 0.998 176.923 176.094 -0.282 0.000 1.281 111 V CA 0.651 62.731 62.300 -0.367 0.000 1.143 111 V CB 0.130 31.658 31.823 -0.491 0.000 0.892 111 V HN 0.446 nan 8.190 nan 0.000 0.441 112 G N 0.438 109.061 108.800 -0.294 0.000 2.157 112 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.248 112 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.248 112 G C 0.263 174.922 174.900 -0.402 0.000 0.979 112 G CA 0.424 45.371 45.100 -0.255 0.000 0.650 112 G HN 0.536 nan 8.290 nan 0.000 0.529 113 D N -0.123 120.079 120.400 -0.330 0.000 2.249 113 D HA 0.164 4.803 4.640 -0.002 0.000 0.205 113 D C 1.370 177.528 176.300 -0.237 0.000 0.962 113 D CA 0.641 54.471 54.000 -0.282 0.000 0.860 113 D CB 0.225 40.889 40.800 -0.227 0.000 0.955 113 D HN 0.478 nan 8.370 nan 0.000 0.505 114 L N 1.510 122.621 121.223 -0.187 0.000 2.298 114 L HA 0.270 4.609 4.340 -0.002 0.000 0.284 114 L C 0.185 177.037 176.870 -0.029 0.000 1.013 114 L CA -0.634 54.192 54.840 -0.023 0.000 0.824 114 L CB 1.553 43.659 42.059 0.079 0.000 1.221 114 L HN -0.017 nan 8.230 nan 0.000 0.418 118 P HA 0.130 nan 4.420 nan 0.000 0.270 118 P C 0.943 178.062 177.300 -0.302 0.000 1.242 118 P CA -0.044 62.751 63.100 -0.508 0.000 0.768 118 P CB 0.690 31.916 31.700 -0.790 0.000 0.820 119 T N 1.107 115.537 114.554 -0.206 0.000 2.937 119 T HA 0.339 4.688 4.350 -0.002 0.000 0.260 119 T C 0.661 175.307 174.700 -0.091 0.000 1.051 119 T CA 0.675 62.705 62.100 -0.118 0.000 1.141 119 T CB -0.009 68.803 68.868 -0.094 0.000 0.879 119 T HN 0.547 nan 8.240 nan 0.000 0.459 120 A N -0.044 122.689 122.820 -0.145 0.000 2.597 120 A HA 0.655 4.974 4.320 -0.002 0.000 0.292 120 A C -1.750 175.689 177.584 -0.242 0.000 1.057 120 A CA -1.024 50.952 52.037 -0.102 0.000 0.674 120 A CB 0.730 19.722 19.000 -0.013 0.000 1.278 120 A HN 0.355 nan 8.150 nan 0.000 0.416 121 I N 1.376 121.755 120.570 -0.319 0.000 2.339 121 I HA 0.505 4.674 4.170 -0.002 0.000 0.290 121 I C -0.753 175.019 176.117 -0.574 0.000 0.994 121 I CA -0.841 60.155 61.300 -0.507 0.000 1.191 121 I CB 1.729 39.273 38.000 -0.760 0.000 1.343 121 I HN 0.335 nan 8.210 nan 0.000 0.458 122 V N 5.083 124.702 119.914 -0.492 0.000 2.495 122 V HA 0.548 4.667 4.120 -0.002 0.000 0.298 122 V C -0.221 175.656 176.094 -0.362 0.000 1.031 122 V CA -0.351 61.693 62.300 -0.426 0.000 0.871 122 V CB 1.915 33.610 31.823 -0.214 0.000 0.988 122 V HN 0.769 nan 8.190 nan 0.000 0.432 123 S N 2.379 117.906 115.700 -0.287 0.000 2.569 123 S HA 0.385 4.854 4.470 -0.002 0.000 0.280 123 S C 0.594 175.375 174.600 0.302 0.000 1.111 123 S CA -0.643 57.621 58.200 0.107 0.000 0.887 123 S CB 1.623 64.993 63.200 0.284 0.000 1.095 123 S HN 0.879 nan 8.310 nan 0.000 0.476 124 N N 1.977 120.888 118.700 0.351 0.000 2.398 124 N HA 0.011 4.750 4.740 -0.002 0.000 0.188 124 N C -0.212 175.315 175.510 0.029 0.000 1.122 124 N CA 0.378 53.537 53.050 0.181 0.000 0.866 124 N CB -0.235 38.243 38.487 -0.015 0.000 0.970 124 N HN 0.550 nan 8.380 nan 0.000 0.462 125 H N 0.289 119.578 119.070 0.365 0.000 2.679 125 H HA 0.481 5.036 4.556 -0.002 0.000 0.367 125 H C -2.367 172.857 175.328 -0.173 0.000 1.162 125 H CA -1.819 54.293 56.048 0.107 0.000 1.181 125 H CB 1.973 31.799 29.762 0.108 0.000 1.693 125 H HN -0.008 nan 8.280 nan 0.000 0.538 126 P HA 0.020 nan 4.420 nan 0.000 0.270 126 P C 1.021 178.359 177.300 0.062 0.000 1.223 126 P CA -0.249 62.630 63.100 -0.367 0.000 0.785 126 P CB 1.257 32.822 31.700 -0.224 0.000 0.923 127 R N 2.185 122.660 120.500 -0.041 0.000 2.091 127 R HA -0.188 4.151 4.340 -0.002 0.000 0.238 127 R C 1.493 177.705 176.300 -0.147 0.000 1.136 127 R CA 1.977 57.789 56.100 -0.479 0.000 0.959 127 R CB -1.119 28.832 30.300 -0.582 0.000 0.856 127 R HN 0.508 nan 8.270 nan 0.000 0.437 128 E N -0.620 119.533 120.200 -0.078 0.000 2.478 128 E HA -0.087 4.262 4.350 -0.002 0.000 0.198 128 E C 1.178 177.756 176.600 -0.036 0.000 1.046 128 E CA 1.230 57.603 56.400 -0.045 0.000 0.870 128 E CB 0.021 29.695 29.700 -0.043 0.000 0.818 128 E HN 0.633 nan 8.360 nan 0.000 0.527 129 T N -1.355 113.168 114.554 -0.053 0.000 3.055 129 T HA -0.039 4.310 4.350 -0.002 0.000 0.265 129 T C 0.436 174.956 174.700 -0.300 0.000 1.111 129 T CA 0.221 62.208 62.100 -0.188 0.000 1.118 129 T CB -0.185 68.517 68.868 -0.277 0.000 0.909 129 T HN -0.108 nan 8.240 nan 0.000 0.501 130 F N 2.688 122.649 119.950 0.017 0.000 2.422 130 F HA 0.607 5.133 4.527 -0.002 0.000 0.333 130 F C 0.635 176.496 175.800 0.102 0.000 1.095 130 F CA -0.829 57.247 58.000 0.126 0.000 1.038 130 F CB 1.730 40.821 39.000 0.153 0.000 1.156 130 F HN 0.161 nan 8.300 nan 0.000 0.483 131 S N 0.357 116.242 115.700 0.309 0.000 2.546 131 S HA 0.687 5.156 4.470 -0.002 0.000 0.274 131 S C 0.016 174.587 174.600 -0.048 0.000 1.121 131 S CA -0.392 57.867 58.200 0.097 0.000 0.887 131 S CB 1.648 64.853 63.200 0.008 0.000 1.094 131 S HN 1.552 nan 8.310 nan 0.000 0.474 132 G N 0.318 109.035 108.800 -0.138 0.000 2.137 132 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.237 132 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.237 132 G C -0.489 174.124 174.900 -0.477 0.000 1.002 132 G CA -0.002 44.924 45.100 -0.290 0.000 0.702 132 G HN 0.722 nan 8.290 nan 0.000 0.515 133 F N 0.228 120.065 119.950 -0.188 0.000 2.520 133 F HA 0.629 5.155 4.527 -0.001 0.000 0.322 133 F C -0.143 175.367 175.800 -0.484 0.000 1.103 133 F CA -1.434 56.350 58.000 -0.361 0.000 0.926 133 F CB 2.261 40.856 39.000 -0.674 0.000 1.154 133 F HN -0.006 nan 8.300 nan 0.000 0.453 134 D N 2.554 122.867 120.400 -0.145 0.000 2.440 134 D HA 0.252 4.891 4.640 -0.002 0.000 0.252 134 D C -0.098 176.198 176.300 -0.008 0.000 1.180 134 D CA -0.383 53.537 54.000 -0.134 0.000 0.894 134 D CB 0.391 41.174 40.800 -0.029 0.000 1.111 134 D HN 0.200 nan 8.370 nan 0.000 0.544 135 F N 2.289 122.315 119.950 0.127 0.000 2.802 135 F HA 0.244 4.770 4.527 -0.001 0.000 0.300 135 F C 2.189 178.060 175.800 0.119 0.000 1.168 135 F CA 0.341 58.408 58.000 0.112 0.000 1.433 135 F CB -0.647 38.380 39.000 0.045 0.000 1.115 135 F HN 0.592 nan 8.300 nan 0.000 0.582 136 G N 1.674 110.613 108.800 0.232 0.000 2.634 136 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.318 136 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.318 136 G C 0.805 175.802 174.900 0.162 0.000 1.207 136 G CA 0.766 45.971 45.100 0.175 0.000 0.987 136 G HN 0.398 nan 8.290 nan 0.000 0.547 137 D N 1.062 121.562 120.400 0.167 0.000 2.325 137 D HA 0.231 4.870 4.640 -0.002 0.000 0.225 137 D C 0.988 177.350 176.300 0.104 0.000 1.096 137 D CA -0.066 54.009 54.000 0.125 0.000 0.844 137 D CB -0.309 40.560 40.800 0.115 0.000 0.925 137 D HN 0.606 nan 8.370 nan 0.000 0.513 138 I N 2.449 123.088 120.570 0.115 0.000 2.312 138 I HA 0.218 4.387 4.170 -0.002 0.000 0.291 138 I C -2.105 174.026 176.117 0.024 0.000 1.031 138 I CA -2.055 59.255 61.300 0.018 0.000 1.293 138 I CB 1.266 39.226 38.000 -0.067 0.000 1.403 138 I HN -0.220 nan 8.210 nan 0.000 0.484 139 P HA 0.125 nan 4.420 nan 0.000 0.279 139 P C -0.987 176.246 177.300 -0.111 0.000 1.239 139 P CA -0.176 62.883 63.100 -0.069 0.000 0.789 139 P CB 0.893 32.525 31.700 -0.115 0.000 0.933 140 F N 3.800 123.583 119.950 -0.279 0.000 2.420 140 F HA 0.466 4.992 4.527 -0.001 0.000 0.342 140 F C -1.064 174.491 175.800 -0.409 0.000 1.113 140 F CA -0.522 57.324 58.000 -0.257 0.000 1.059 140 F CB 0.867 39.814 39.000 -0.088 0.000 1.128 140 F HN 0.202 nan 8.300 nan 0.000 0.475 141 Y N 4.721 124.612 120.300 -0.681 0.000 2.376 141 Y HA 0.273 4.822 4.550 -0.002 0.000 0.340 141 Y C -0.469 174.991 175.900 -0.733 0.000 0.965 141 Y CA -0.889 56.829 58.100 -0.636 0.000 1.078 141 Y CB 1.261 39.222 38.460 -0.832 0.000 1.193 141 Y HN 0.564 nan 8.280 nan 0.000 0.452 142 H N 4.572 123.436 119.070 -0.342 0.000 2.623 142 H HA 0.364 4.919 4.556 -0.002 0.000 0.299 142 H C -1.699 173.488 175.328 -0.234 0.000 1.052 142 H CA -0.734 55.236 56.048 -0.131 0.000 1.231 142 H CB 0.392 30.253 29.762 0.165 0.000 1.389 142 H HN 0.542 nan 8.280 nan 0.000 0.469 143 F N 7.460 127.385 119.950 -0.043 0.000 2.307 143 F HA 0.269 4.795 4.527 -0.002 0.000 0.369 143 F C -2.040 173.670 175.800 -0.150 0.000 1.076 143 F CA -2.708 55.211 58.000 -0.136 0.000 1.149 143 F CB 0.856 39.813 39.000 -0.071 0.000 1.410 143 F HN 0.487 nan 8.300 nan 0.000 0.481 144 P HA 0.202 nan 4.420 nan 0.000 0.272 144 P C -0.680 176.637 177.300 0.028 0.000 1.230 144 P CA -0.052 63.024 63.100 -0.041 0.000 0.788 144 P CB 2.362 34.011 31.700 -0.085 0.000 0.949 145 V N 1.546 121.478 119.914 0.031 0.000 3.077 145 V HA 0.553 4.672 4.120 -0.002 0.000 0.299 145 V C -1.355 174.746 176.094 0.011 0.000 1.276 145 V CA -0.500 61.811 62.300 0.019 0.000 0.993 145 V CB 2.269 34.108 31.823 0.026 0.000 1.076 145 V HN 0.933 nan 8.190 nan 0.000 0.434 146 N N 2.983 121.689 118.700 0.009 0.000 2.831 146 N HA 0.428 5.167 4.740 -0.002 0.000 0.276 146 N C 0.366 175.879 175.510 0.004 0.000 1.416 146 N CA -0.366 52.690 53.050 0.010 0.000 0.799 146 N CB 0.932 39.429 38.487 0.017 0.000 1.554 146 N HN 0.638 nan 8.380 nan 0.000 0.541 147 K N -1.482 118.921 120.400 0.005 0.000 2.218 147 K HA -0.116 4.203 4.320 -0.002 0.000 0.205 147 K C -0.257 176.343 176.600 0.001 0.000 1.046 147 K CA 1.735 58.024 56.287 0.002 0.000 0.933 147 K CB -0.250 32.252 32.500 0.004 0.000 0.728 147 K HN 0.436 nan 8.250 nan 0.000 0.454 148 D N 0.598 120.999 120.400 0.002 0.000 2.360 148 D HA -0.024 4.615 4.640 -0.002 0.000 0.210 148 D C 0.767 177.065 176.300 -0.003 0.000 1.047 148 D CA 1.113 55.113 54.000 -0.000 0.000 0.854 148 D CB 0.871 41.673 40.800 0.002 0.000 0.936 148 D HN 0.515 nan 8.370 nan 0.000 0.514 149 T N -2.641 111.911 114.554 -0.003 0.000 3.182 149 T HA 0.208 4.557 4.350 -0.002 0.000 0.277 149 T C 1.438 176.129 174.700 -0.015 0.000 1.013 149 T CA -0.506 61.589 62.100 -0.008 0.000 0.900 149 T CB 0.775 69.641 68.868 -0.003 0.000 1.098 149 T HN -0.114 nan 8.240 nan 0.000 0.543 150 R N 1.476 121.969 120.500 -0.013 0.000 2.081 150 R HA -0.001 4.338 4.340 -0.002 0.000 0.235 150 R C 2.572 178.853 176.300 -0.032 0.000 1.131 150 R CA 1.313 57.404 56.100 -0.015 0.000 0.960 150 R CB -0.185 30.110 30.300 -0.008 0.000 0.856 150 R HN 0.409 nan 8.270 nan 0.000 0.436 151 R N 0.199 120.679 120.500 -0.033 0.000 2.081 151 R HA -0.194 4.145 4.340 -0.002 0.000 0.235 151 R C 2.085 178.346 176.300 -0.065 0.000 1.131 151 R CA 2.072 58.145 56.100 -0.045 0.000 0.960 151 R CB -0.055 30.224 30.300 -0.036 0.000 0.856 151 R HN 0.250 nan 8.270 nan 0.000 0.436 152 Q N 0.085 119.849 119.800 -0.059 0.000 2.079 152 Q HA -0.169 4.170 4.340 -0.002 0.000 0.200 152 Q C 2.064 177.992 176.000 -0.120 0.000 0.974 152 Q CA 1.664 57.422 55.803 -0.074 0.000 0.840 152 Q CB -0.190 28.520 28.738 -0.048 0.000 0.898 152 Q HN 0.360 nan 8.270 nan 0.000 0.430 153 Q N 0.734 120.471 119.800 -0.104 0.000 2.079 153 Q HA -0.200 4.139 4.340 -0.002 0.000 0.200 153 Q C 1.677 177.535 176.000 -0.236 0.000 0.974 153 Q CA 1.366 57.077 55.803 -0.152 0.000 0.840 153 Q CB 0.104 28.813 28.738 -0.048 0.000 0.898 153 Q HN 0.517 nan 8.270 nan 0.000 0.430 154 E N 0.066 120.174 120.200 -0.153 0.000 2.110 154 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 154 E C 1.922 178.397 176.600 -0.209 0.000 0.988 154 E CA 0.892 57.196 56.400 -0.160 0.000 0.804 154 E CB -0.098 29.547 29.700 -0.093 0.000 0.745 154 E HN 0.420 nan 8.360 nan 0.000 0.458 155 A N 1.583 124.290 122.820 -0.188 0.000 1.908 155 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 155 A C 2.395 179.815 177.584 -0.274 0.000 1.181 155 A CA 1.766 53.691 52.037 -0.187 0.000 0.627 155 A CB -0.591 18.326 19.000 -0.137 0.000 0.818 155 A HN 0.298 nan 8.150 nan 0.000 0.445 156 A N -0.124 122.460 122.820 -0.394 0.000 1.898 156 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 156 A C 2.122 179.214 177.584 -0.819 0.000 1.181 156 A CA 1.480 53.140 52.037 -0.630 0.000 0.620 156 A CB -0.582 17.887 19.000 -0.886 0.000 0.819 156 A HN 0.496 nan 8.150 nan 0.000 0.442 157 I N -0.502 119.596 120.570 -0.787 0.000 2.179 157 I HA -0.220 3.949 4.170 -0.002 0.000 0.242 157 I C 2.576 178.484 176.117 -0.348 0.000 1.088 157 I CA 1.735 62.702 61.300 -0.555 0.000 1.357 157 I CB -0.691 37.078 38.000 -0.385 0.000 1.051 157 I HN 0.237 nan 8.210 nan 0.000 0.409 158 T N 0.824 115.207 114.554 -0.285 0.000 2.720 158 T HA -0.187 4.162 4.350 -0.002 0.000 0.268 158 T C 2.049 176.626 174.700 -0.205 0.000 1.037 158 T CA 1.522 63.495 62.100 -0.211 0.000 1.144 158 T CB -0.327 68.439 68.868 -0.169 0.000 0.864 158 T HN 0.490 nan 8.240 nan 0.000 0.444 159 A N 1.113 123.800 122.820 -0.222 0.000 1.902 159 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 159 A C 2.238 179.707 177.584 -0.191 0.000 1.181 159 A CA 1.248 53.173 52.037 -0.185 0.000 0.623 159 A CB -0.799 18.102 19.000 -0.164 0.000 0.818 159 A HN 0.407 nan 8.150 nan 0.000 0.443 160 L N -0.001 121.083 121.223 -0.232 0.000 2.046 160 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 160 L C 2.232 178.975 176.870 -0.211 0.000 1.077 160 L CA 1.641 56.341 54.840 -0.234 0.000 0.747 160 L CB -0.403 41.471 42.059 -0.308 0.000 0.896 160 L HN 0.442 nan 8.230 nan 0.000 0.432 161 I N -0.538 119.907 120.570 -0.209 0.000 2.163 161 I HA -0.358 3.811 4.170 -0.002 0.000 0.243 161 I C 2.565 178.569 176.117 -0.188 0.000 1.085 161 I CA 1.346 62.538 61.300 -0.180 0.000 1.347 161 I CB -0.623 37.276 38.000 -0.169 0.000 1.044 161 I HN 0.385 nan 8.210 nan 0.000 0.408 162 A N -0.100 122.596 122.820 -0.206 0.000 1.873 162 A HA -0.277 4.042 4.320 -0.002 0.000 0.215 162 A C 2.332 179.694 177.584 -0.371 0.000 1.186 162 A CA 1.758 53.635 52.037 -0.266 0.000 0.616 162 A CB -0.767 18.110 19.000 -0.204 0.000 0.823 162 A HN 0.516 nan 8.150 nan 0.000 0.442 163 Q N -0.101 119.555 119.800 -0.239 0.000 2.096 163 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 163 Q C 1.836 177.768 176.000 -0.114 0.000 0.982 163 Q CA 2.310 58.012 55.803 -0.168 0.000 0.850 163 Q CB -0.300 28.383 28.738 -0.092 0.000 0.901 163 Q HN 0.719 nan 8.270 nan 0.000 0.422 164 T N -3.703 110.791 114.554 -0.100 0.000 3.107 164 T HA 0.040 4.389 4.350 -0.002 0.000 0.249 164 T C -0.349 174.407 174.700 0.094 0.000 1.096 164 T CA 0.390 62.497 62.100 0.012 0.000 1.012 164 T CB -0.302 68.541 68.868 -0.042 0.000 0.977 164 T HN 0.504 nan 8.240 nan 0.000 0.527 165 H N 0.885 119.925 119.070 -0.050 0.000 2.626 165 H HA -0.120 4.435 4.556 -0.002 0.000 0.317 165 H C -0.145 175.152 175.328 -0.052 0.000 1.140 165 H CA 0.801 56.822 56.048 -0.044 0.000 1.134 165 H CB -2.701 27.045 29.762 -0.027 0.000 1.486 165 H HN 0.353 nan 8.280 nan 0.000 0.417 166 T N 0.548 115.091 114.554 -0.019 0.000 2.888 166 T HA -0.009 4.340 4.350 -0.002 0.000 0.301 166 T C 1.218 175.893 174.700 -0.041 0.000 1.001 166 T CA -0.065 62.007 62.100 -0.046 0.000 1.147 166 T CB 0.692 69.502 68.868 -0.097 0.000 0.931 166 T HN 0.362 nan 8.240 nan 0.000 0.541 167 D N 1.460 121.842 120.400 -0.031 0.000 2.301 167 D HA 0.138 4.777 4.640 -0.002 0.000 0.206 167 D C 0.214 176.493 176.300 -0.035 0.000 0.979 167 D CA 0.321 54.307 54.000 -0.023 0.000 0.874 167 D CB 0.428 41.229 40.800 0.002 0.000 0.968 167 D HN 0.215 nan 8.370 nan 0.000 0.510 168 L N 0.728 121.911 121.223 -0.067 0.000 2.455 168 L HA 0.367 4.706 4.340 -0.002 0.000 0.264 168 L C -1.481 175.303 176.870 -0.143 0.000 0.968 168 L CA -0.800 53.970 54.840 -0.117 0.000 0.827 168 L CB 2.476 44.437 42.059 -0.162 0.000 1.317 168 L HN -0.350 nan 8.230 nan 0.000 0.407 169 V N 5.013 124.837 119.914 -0.150 0.000 2.417 169 V HA 0.613 4.732 4.120 -0.002 0.000 0.291 169 V C -0.587 175.406 176.094 -0.168 0.000 1.024 169 V CA -0.695 61.506 62.300 -0.164 0.000 0.861 169 V CB 1.828 33.557 31.823 -0.156 0.000 0.985 169 V HN 0.507 nan 8.190 nan 0.000 0.436 170 V N 6.193 125.999 119.914 -0.179 0.000 2.384 170 V HA 0.408 4.527 4.120 -0.002 0.000 0.287 170 V C -0.057 175.947 176.094 -0.150 0.000 1.020 170 V CA -0.528 61.674 62.300 -0.163 0.000 0.850 170 V CB 1.730 33.458 31.823 -0.158 0.000 0.987 170 V HN 0.662 nan 8.190 nan 0.000 0.436 171 L N 4.752 125.910 121.223 -0.109 0.000 2.356 171 L HA 0.448 4.787 4.340 -0.002 0.000 0.282 171 L C 0.940 177.806 176.870 -0.007 0.000 1.132 171 L CA -0.195 54.626 54.840 -0.032 0.000 0.923 171 L CB 0.698 42.778 42.059 0.035 0.000 1.278 171 L HN 0.761 nan 8.230 nan 0.000 0.436 172 A N 4.748 127.558 122.820 -0.017 0.000 3.056 172 A HA 0.303 4.622 4.320 -0.002 0.000 0.274 172 A C 0.777 178.377 177.584 0.026 0.000 1.661 172 A CA -0.383 51.635 52.037 -0.032 0.000 1.363 172 A CB -0.403 18.553 19.000 -0.073 0.000 1.139 172 A HN 0.713 nan 8.150 nan 0.000 0.598 173 R N -1.156 119.385 120.500 0.069 0.000 3.531 173 R HA -0.208 4.131 4.340 -0.002 0.000 0.280 173 R C -0.355 176.062 176.300 0.196 0.000 1.130 173 R CA 0.801 56.979 56.100 0.131 0.000 0.757 173 R CB -2.797 27.576 30.300 0.121 0.000 1.218 173 R HN 0.772 nan 8.270 nan 0.000 0.454 177 I N 4.303 124.850 120.570 -0.039 0.000 2.441 177 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 177 I C 0.071 176.223 176.117 0.058 0.000 1.049 177 I CA -0.549 60.766 61.300 0.025 0.000 1.381 177 I CB 0.530 38.539 38.000 0.015 0.000 1.409 177 I HN 0.550 nan 8.210 nan 0.000 0.523 178 L N 5.678 126.951 121.223 0.084 0.000 2.380 178 L HA 0.177 4.516 4.340 -0.002 0.000 0.273 178 L C 0.915 177.807 176.870 0.036 0.000 1.138 178 L CA -0.335 54.546 54.840 0.070 0.000 0.832 178 L CB 0.803 42.901 42.059 0.065 0.000 1.124 178 L HN 0.738 nan 8.230 nan 0.000 0.454 179 S N 0.550 116.262 115.700 0.019 0.000 2.580 179 S HA -0.004 4.465 4.470 -0.002 0.000 0.266 179 S C 0.654 175.258 174.600 0.007 0.000 1.354 179 S CA -0.634 57.571 58.200 0.008 0.000 1.008 179 S CB 0.892 64.089 63.200 -0.004 0.000 0.898 179 S HN 0.600 nan 8.310 nan 0.000 0.555 180 D N 1.134 121.538 120.400 0.006 0.000 2.123 180 D HA -0.079 4.560 4.640 -0.002 0.000 0.196 180 D C 1.224 177.523 176.300 -0.001 0.000 0.992 180 D CA 1.381 55.385 54.000 0.006 0.000 0.833 180 D CB -0.381 40.422 40.800 0.004 0.000 0.954 180 D HN 0.820 nan 8.370 nan 0.000 0.455 184 A N 2.319 125.135 122.820 -0.007 0.000 1.883 184 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 184 A C 1.881 179.450 177.584 -0.025 0.000 1.186 184 A CA 1.729 53.758 52.037 -0.013 0.000 0.624 184 A CB -0.560 18.433 19.000 -0.012 0.000 0.822 184 A HN 0.458 nan 8.150 nan 0.000 0.444 185 R N -0.741 119.740 120.500 -0.032 0.000 2.152 185 R HA 0.003 4.342 4.340 -0.002 0.000 0.232 185 R C 0.846 177.116 176.300 -0.050 0.000 1.117 185 R CA 1.097 57.171 56.100 -0.044 0.000 0.981 185 R CB -0.345 29.924 30.300 -0.053 0.000 0.870 185 R HN 0.482 nan 8.270 nan 0.000 0.451 186 L N 0.853 122.049 121.223 -0.046 0.000 2.791 186 L HA 0.284 4.623 4.340 -0.002 0.000 0.239 186 L C 0.270 177.114 176.870 -0.044 0.000 1.203 186 L CA -0.721 54.090 54.840 -0.048 0.000 1.002 186 L CB 0.326 42.356 42.059 -0.048 0.000 1.295 186 L HN 0.020 nan 8.230 nan 0.000 0.504 187 A N 0.270 123.060 122.820 -0.051 0.000 2.548 187 A HA 0.371 4.690 4.320 -0.002 0.000 0.247 187 A C 1.539 179.035 177.584 -0.146 0.000 1.067 187 A CA 0.771 52.764 52.037 -0.073 0.000 0.757 187 A CB -0.219 18.745 19.000 -0.060 0.000 0.996 187 A HN 0.681 nan 8.150 nan 0.000 0.504 188 G N 2.366 110.998 108.800 -0.281 0.000 2.196 188 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.268 188 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.268 188 G C 0.672 175.404 174.900 -0.279 0.000 0.975 188 G CA 0.970 45.725 45.100 -0.575 0.000 0.648 188 G HN 0.916 nan 8.290 nan 0.000 0.538 189 R N -1.218 119.233 120.500 -0.080 0.000 2.616 189 R HA 0.452 4.791 4.340 -0.002 0.000 0.427 189 R C -0.236 176.050 176.300 -0.023 0.000 1.030 189 R CA 0.278 56.370 56.100 -0.012 0.000 1.133 189 R CB 0.638 30.913 30.300 -0.042 0.000 1.444 189 R HN 0.384 nan 8.270 nan 0.000 0.578 190 C N 1.160 120.498 119.300 0.063 0.000 2.599 190 C HA 0.550 5.009 4.460 -0.002 0.000 0.354 190 C C -1.029 173.986 174.990 0.041 0.000 1.092 190 C CA -0.617 58.405 59.018 0.007 0.000 1.280 190 C CB 0.268 28.001 27.740 -0.012 0.000 1.829 190 C HN 0.374 nan 8.230 nan 0.000 0.454 191 I N 5.514 126.022 120.570 -0.103 0.000 2.404 191 I HA 0.417 4.586 4.170 -0.002 0.000 0.293 191 I C -0.239 175.735 176.117 -0.238 0.000 0.992 191 I CA -0.104 61.059 61.300 -0.228 0.000 1.149 191 I CB 1.698 39.521 38.000 -0.295 0.000 1.315 191 I HN 0.680 nan 8.210 nan 0.000 0.446 192 N N 5.236 123.710 118.700 -0.376 0.000 2.432 192 N HA 0.694 5.433 4.740 -0.002 0.000 0.292 192 N C -1.510 173.842 175.510 -0.263 0.000 1.193 192 N CA -0.492 52.370 53.050 -0.312 0.000 0.878 192 N CB 1.975 40.224 38.487 -0.397 0.000 1.252 192 N HN 0.509 nan 8.380 nan 0.000 0.520 193 I N 1.103 121.631 120.570 -0.070 0.000 2.582 193 I HA 0.491 4.660 4.170 -0.002 0.000 0.292 193 I C -1.380 174.811 176.117 0.122 0.000 1.066 193 I CA -0.269 61.020 61.300 -0.019 0.000 1.053 193 I CB 1.375 39.368 38.000 -0.013 0.000 1.241 193 I HN 0.898 nan 8.210 nan 0.000 0.421 194 H N 2.862 121.979 119.070 0.078 0.000 3.037 194 H HA 0.630 5.185 4.556 -0.002 0.000 0.355 194 H C -1.152 174.186 175.328 0.016 0.000 1.263 194 H CA -1.003 55.067 56.048 0.037 0.000 1.129 194 H CB 0.607 30.349 29.762 -0.033 0.000 1.861 194 H HN 0.683 nan 8.280 nan 0.000 0.546 195 H N 0.261 119.469 119.070 0.231 0.000 2.679 195 H HA 0.717 5.272 4.556 -0.002 0.000 0.369 195 H C -0.773 174.575 175.328 0.033 0.000 1.178 195 H CA -0.267 55.804 56.048 0.039 0.000 1.419 195 H CB 0.801 30.577 29.762 0.024 0.000 1.458 195 H HN 0.632 nan 8.280 nan 0.000 0.605 196 S N 1.211 116.899 115.700 -0.019 0.000 2.546 196 S HA 0.475 4.944 4.470 -0.002 0.000 0.272 196 S C -1.393 173.052 174.600 -0.257 0.000 1.140 196 S CA -0.745 57.454 58.200 -0.002 0.000 0.920 196 S CB 0.764 63.954 63.200 -0.017 0.000 1.083 196 S HN 0.488 nan 8.310 nan 0.000 0.476 197 F N 1.445 121.474 119.950 0.133 0.000 2.556 197 F HA 0.697 5.223 4.527 -0.002 0.000 0.327 197 F C -0.458 175.330 175.800 -0.020 0.000 1.059 197 F CA -1.052 56.997 58.000 0.082 0.000 0.953 197 F CB 1.274 40.400 39.000 0.209 0.000 1.227 197 F HN 0.376 nan 8.300 nan 0.000 0.478 198 L N 5.532 126.887 121.223 0.221 0.000 2.324 198 L HA 0.590 4.929 4.340 -0.002 0.000 0.274 198 L C -2.447 174.442 176.870 0.032 0.000 1.012 198 L CA -2.051 52.832 54.840 0.072 0.000 0.859 198 L CB 0.157 42.254 42.059 0.064 0.000 1.224 198 L HN 0.279 nan 8.230 nan 0.000 0.429 199 P HA 0.369 nan 4.420 nan 0.000 0.279 199 P C -0.099 176.911 177.300 -0.483 0.000 1.276 199 P CA -0.440 62.514 63.100 -0.244 0.000 0.801 199 P CB 0.667 32.215 31.700 -0.252 0.000 1.127 200 G N -0.437 108.160 108.800 -0.338 0.000 2.483 200 G HA2 0.428 4.387 3.960 -0.002 0.000 0.248 200 G HA3 0.428 4.387 3.960 -0.002 0.000 0.248 200 G C -1.049 173.510 174.900 -0.569 0.000 1.248 200 G CA -0.300 44.641 45.100 -0.266 0.000 0.838 200 G HN 0.258 nan 8.290 nan 0.000 0.566 201 F N 0.246 120.252 119.950 0.093 0.000 2.469 201 F HA 0.518 5.044 4.527 -0.002 0.000 0.332 201 F C 0.613 176.458 175.800 0.076 0.000 1.103 201 F CA -0.677 57.332 58.000 0.015 0.000 0.979 201 F CB 2.453 41.376 39.000 -0.129 0.000 1.137 201 F HN 0.163 nan 8.300 nan 0.000 0.463 202 K N 1.654 122.176 120.400 0.203 0.000 2.316 202 K HA 0.787 5.106 4.320 -0.002 0.000 0.251 202 K C 0.054 176.732 176.600 0.129 0.000 0.934 202 K CA -0.761 55.612 56.287 0.143 0.000 0.802 202 K CB 2.295 34.844 32.500 0.082 0.000 1.171 202 K HN 0.878 nan 8.250 nan 0.000 0.426 203 G N 0.908 109.775 108.800 0.112 0.000 2.500 203 G HA2 -0.026 3.933 3.960 -0.002 0.000 0.209 203 G HA3 -0.026 3.933 3.960 -0.002 0.000 0.209 203 G C -0.903 174.054 174.900 0.096 0.000 1.283 203 G CA -0.555 44.598 45.100 0.088 0.000 0.960 203 G HN 0.759 nan 8.290 nan 0.000 0.528 204 A N -0.119 122.742 122.820 0.067 0.000 2.462 204 A HA 0.615 4.934 4.320 -0.002 0.000 0.243 204 A C 1.112 178.729 177.584 0.054 0.000 1.076 204 A CA 1.337 53.407 52.037 0.056 0.000 0.773 204 A CB -0.287 18.728 19.000 0.025 0.000 1.010 204 A HN 1.791 nan 8.150 nan 0.000 0.493 205 K N 0.998 121.435 120.400 0.062 0.000 3.393 205 K HA -0.128 4.191 4.320 -0.002 0.000 0.272 205 K C -2.029 174.621 176.600 0.083 0.000 1.004 205 K CA 0.593 56.919 56.287 0.065 0.000 0.764 205 K CB -1.116 31.364 32.500 -0.034 0.000 1.373 205 K HN 0.687 nan 8.250 nan 0.000 0.458 206 P HA -0.198 nan 4.420 nan 0.000 0.218 206 P C 0.965 178.082 177.300 -0.305 0.000 1.149 206 P CA 1.323 64.415 63.100 -0.013 0.000 0.817 206 P CB 0.016 31.826 31.700 0.184 0.000 0.785 207 Y N -0.376 119.835 120.300 -0.148 0.000 2.242 207 Y HA -0.130 4.419 4.550 -0.002 0.000 0.291 207 Y C 2.947 178.728 175.900 -0.198 0.000 1.137 207 Y CA 1.251 59.264 58.100 -0.144 0.000 1.181 207 Y CB -1.243 37.227 38.460 0.016 0.000 0.989 207 Y HN 0.181 nan 8.280 nan 0.000 0.527 208 H N -0.649 118.394 119.070 -0.044 0.000 2.428 208 H HA -0.106 4.449 4.556 -0.002 0.000 0.296 208 H C 1.819 177.060 175.328 -0.145 0.000 1.062 208 H CA 1.297 57.313 56.048 -0.053 0.000 1.350 208 H CB 0.139 29.874 29.762 -0.045 0.000 1.403 208 H HN 0.500 nan 8.280 nan 0.000 0.533 209 Q N 0.435 120.091 119.800 -0.240 0.000 2.079 209 Q HA -0.074 4.265 4.340 -0.002 0.000 0.200 209 Q C 2.599 178.008 176.000 -0.986 0.000 0.974 209 Q CA 1.049 56.547 55.803 -0.508 0.000 0.840 209 Q CB 0.004 28.406 28.738 -0.560 0.000 0.898 209 Q HN 0.369 nan 8.270 nan 0.000 0.430 210 A N 0.711 122.703 122.820 -1.381 0.000 1.877 210 A HA -0.205 4.114 4.320 -0.002 0.000 0.216 210 A C 1.881 179.191 177.584 -0.456 0.000 1.186 210 A CA 1.236 52.520 52.037 -1.255 0.000 0.620 210 A CB -0.851 17.340 19.000 -1.347 0.000 0.822 210 A HN 0.468 nan 8.150 nan 0.000 0.443 211 F N 1.324 121.033 119.950 -0.401 0.000 2.095 211 F HA -0.211 4.315 4.527 -0.002 0.000 0.298 211 F C 1.657 177.354 175.800 -0.172 0.000 1.104 211 F CA 2.241 60.106 58.000 -0.224 0.000 1.232 211 F CB -0.174 38.687 39.000 -0.231 0.000 0.987 211 F HN 0.233 nan 8.300 nan 0.000 0.475 212 D N -0.101 120.205 120.400 -0.157 0.000 2.219 212 D HA -0.141 4.498 4.640 -0.002 0.000 0.205 212 D C 2.160 178.345 176.300 -0.193 0.000 0.970 212 D CA 0.796 54.691 54.000 -0.175 0.000 0.851 212 D CB -0.337 40.443 40.800 -0.033 0.000 0.943 212 D HN 0.169 nan 8.370 nan 0.000 0.488 213 R N 0.459 120.844 120.500 -0.191 0.000 2.236 213 R HA 0.057 4.396 4.340 -0.002 0.000 0.208 213 R C 1.010 177.265 176.300 -0.074 0.000 1.036 213 R CA 0.987 57.049 56.100 -0.064 0.000 1.001 213 R CB -0.432 29.925 30.300 0.094 0.000 0.896 213 R HN 0.110 nan 8.270 nan 0.000 0.464 214 G N 0.612 109.313 108.800 -0.165 0.000 2.225 214 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.264 214 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.264 214 G C 0.137 175.014 174.900 -0.039 0.000 1.060 214 G CA 0.287 45.301 45.100 -0.143 0.000 0.833 214 G HN 0.553 nan 8.290 nan 0.000 0.498 215 V N -2.970 116.949 119.914 0.009 0.000 2.963 215 V HA 0.623 4.742 4.120 -0.002 0.000 0.306 215 V C 1.072 177.208 176.094 0.071 0.000 1.077 215 V CA 0.186 62.538 62.300 0.087 0.000 1.124 215 V CB 1.280 33.223 31.823 0.200 0.000 0.987 215 V HN 0.126 nan 8.190 nan 0.000 0.487 216 K N 2.761 123.207 120.400 0.077 0.000 2.387 216 K HA 0.427 4.746 4.320 -0.002 0.000 0.203 216 K C -0.398 176.241 176.600 0.064 0.000 1.030 216 K CA 0.129 56.451 56.287 0.059 0.000 1.099 216 K CB 0.073 32.600 32.500 0.045 0.000 0.863 216 K HN 0.874 nan 8.250 nan 0.000 0.529 217 L N -2.884 118.395 121.223 0.093 0.000 2.540 217 L HA 0.660 4.999 4.340 -0.002 0.000 0.256 217 L C -0.952 175.983 176.870 0.107 0.000 1.001 217 L CA -1.060 53.826 54.840 0.077 0.000 0.843 217 L CB 1.582 43.670 42.059 0.049 0.000 1.436 217 L HN -0.101 nan 8.230 nan 0.000 0.410 218 I N 0.118 120.701 120.570 0.021 0.000 2.582 218 I HA 0.900 5.069 4.170 -0.002 0.000 0.292 218 I C -0.249 175.774 176.117 -0.157 0.000 1.066 218 I CA -0.194 61.030 61.300 -0.127 0.000 1.053 218 I CB 1.908 39.840 38.000 -0.114 0.000 1.241 218 I HN 0.981 nan 8.210 nan 0.000 0.421 219 G N 4.651 113.293 108.800 -0.263 0.000 2.685 219 G HA2 0.883 4.842 3.960 -0.002 0.000 0.298 219 G HA3 0.883 4.842 3.960 -0.002 0.000 0.298 219 G C -1.787 173.024 174.900 -0.148 0.000 1.277 219 G CA -0.564 44.446 45.100 -0.151 0.000 0.986 219 G HN 0.881 nan 8.290 nan 0.000 0.487 220 A N -0.574 122.191 122.820 -0.092 0.000 2.515 220 A HA 0.850 5.169 4.320 -0.002 0.000 0.298 220 A C -0.640 176.865 177.584 -0.132 0.000 1.059 220 A CA -0.551 51.430 52.037 -0.093 0.000 0.698 220 A CB 1.886 20.864 19.000 -0.037 0.000 1.289 220 A HN 0.777 nan 8.150 nan 0.000 0.404 221 T N 1.379 115.782 114.554 -0.251 0.000 2.841 221 T HA 0.663 5.012 4.350 -0.002 0.000 0.285 221 T C -0.240 174.324 174.700 -0.227 0.000 0.991 221 T CA 0.107 62.053 62.100 -0.255 0.000 0.966 221 T CB 1.466 70.127 68.868 -0.345 0.000 0.962 221 T HN 1.343 nan 8.240 nan 0.000 0.438 222 A N 3.635 126.392 122.820 -0.105 0.000 2.305 222 A HA 0.842 5.161 4.320 -0.002 0.000 0.322 222 A C -0.452 177.101 177.584 -0.052 0.000 1.187 222 A CA -0.561 51.411 52.037 -0.108 0.000 0.825 222 A CB 0.154 19.083 19.000 -0.118 0.000 1.164 222 A HN 1.105 nan 8.150 nan 0.000 0.498 223 H N -1.074 117.905 119.070 -0.151 0.000 3.017 223 H HA 0.636 5.191 4.556 -0.002 0.000 0.346 223 H C -1.783 173.458 175.328 -0.144 0.000 1.286 223 H CA -0.941 55.025 56.048 -0.137 0.000 1.120 223 H CB 0.245 30.005 29.762 -0.004 0.000 1.860 223 H HN 0.435 nan 8.280 nan 0.000 0.542 224 Y N 0.793 121.152 120.300 0.098 0.000 2.411 224 Y HA 0.328 4.877 4.550 -0.002 0.000 0.333 224 Y C 0.352 176.338 175.900 0.144 0.000 1.186 224 Y CA -0.421 57.705 58.100 0.044 0.000 1.381 224 Y CB 0.900 39.398 38.460 0.062 0.000 1.273 224 Y HN 0.446 nan 8.280 nan 0.000 0.546 225 V N 3.592 123.640 119.914 0.222 0.000 2.530 225 V HA 0.367 4.486 4.120 -0.002 0.000 0.282 225 V C 0.332 176.523 176.094 0.162 0.000 1.048 225 V CA -0.271 62.142 62.300 0.189 0.000 0.997 225 V CB 0.877 32.753 31.823 0.088 0.000 0.987 225 V HN 0.995 nan 8.190 nan 0.000 0.477 226 T N 0.285 114.932 114.554 0.154 0.000 2.724 226 T HA 0.311 4.660 4.350 -0.002 0.000 0.274 226 T C 1.166 175.909 174.700 0.070 0.000 0.984 226 T CA 0.110 62.265 62.100 0.092 0.000 1.024 226 T CB 1.401 70.318 68.868 0.082 0.000 1.320 226 T HN 0.594 nan 8.240 nan 0.000 0.555 227 S N -0.093 115.634 115.700 0.045 0.000 2.447 227 S HA 0.195 4.664 4.470 -0.002 0.000 0.233 227 S C 1.214 175.831 174.600 0.029 0.000 1.006 227 S CA 0.106 58.326 58.200 0.033 0.000 0.957 227 S CB -0.854 62.358 63.200 0.021 0.000 0.773 227 S HN 1.168 nan 8.310 nan 0.000 0.507 228 A N 2.503 125.340 122.820 0.028 0.000 2.437 228 A HA 0.558 4.877 4.320 -0.002 0.000 0.303 228 A C 0.037 177.626 177.584 0.008 0.000 1.324 228 A CA -0.663 51.381 52.037 0.011 0.000 0.983 228 A CB -0.400 18.601 19.000 0.001 0.000 1.142 228 A HN 0.484 nan 8.150 nan 0.000 0.541 229 L N 3.163 124.388 121.223 0.003 0.000 2.737 229 L HA -0.067 4.272 4.340 -0.002 0.000 0.279 229 L C 0.022 176.858 176.870 -0.057 0.000 1.200 229 L CA 1.483 56.321 54.840 -0.003 0.000 0.952 229 L CB -0.739 41.312 42.059 -0.013 0.000 1.240 229 L HN 0.872 nan 8.230 nan 0.000 0.486 230 D N 2.460 122.844 120.400 -0.026 0.000 3.039 230 D HA -0.249 4.390 4.640 -0.002 0.000 0.222 230 D C 0.513 176.571 176.300 -0.404 0.000 1.179 230 D CA 1.514 55.403 54.000 -0.185 0.000 0.880 230 D CB -0.738 39.765 40.800 -0.495 0.000 1.115 230 D HN 0.851 nan 8.370 nan 0.000 0.416 231 E N -0.595 119.450 120.200 -0.257 0.000 2.603 231 E HA 0.279 4.628 4.350 -0.002 0.000 0.211 231 E C 1.340 177.864 176.600 -0.126 0.000 0.995 231 E CA 0.129 56.410 56.400 -0.197 0.000 0.990 231 E CB 0.716 30.362 29.700 -0.091 0.000 1.036 231 E HN 0.282 nan 8.360 nan 0.000 0.475 232 G N 2.306 111.060 108.800 -0.077 0.000 2.611 232 G HA2 0.159 4.118 3.960 -0.002 0.000 0.273 232 G HA3 0.159 4.118 3.960 -0.002 0.000 0.273 232 G C -2.482 172.498 174.900 0.133 0.000 1.305 232 G CA -1.028 44.146 45.100 0.123 0.000 1.010 232 G HN -0.131 nan 8.290 nan 0.000 0.509 233 P HA 0.042 nan 4.420 nan 0.000 0.260 233 P C -0.065 177.342 177.300 0.179 0.000 1.185 233 P CA 0.434 63.644 63.100 0.183 0.000 0.763 233 P CB 0.228 32.080 31.700 0.254 0.000 0.776 234 I N 4.523 125.146 120.570 0.089 0.000 2.471 234 I HA 0.041 4.210 4.170 -0.002 0.000 0.286 234 I C 1.697 177.820 176.117 0.009 0.000 1.079 234 I CA 0.186 61.517 61.300 0.051 0.000 1.398 234 I CB 0.523 38.529 38.000 0.010 0.000 1.403 234 I HN 0.382 nan 8.210 nan 0.000 0.530 235 I N 3.439 123.988 120.570 -0.035 0.000 2.810 235 I HA 0.117 4.286 4.170 -0.002 0.000 0.262 235 I C 0.292 176.413 176.117 0.007 0.000 1.131 235 I CA 0.724 61.992 61.300 -0.054 0.000 1.453 235 I CB 0.219 38.122 38.000 -0.161 0.000 1.161 235 I HN 0.590 nan 8.210 nan 0.000 0.444 236 D N -0.323 120.082 120.400 0.009 0.000 2.717 236 D HA 0.378 5.017 4.640 -0.002 0.000 0.223 236 D C -1.449 174.851 176.300 -0.001 0.000 1.240 236 D CA -0.333 53.695 54.000 0.046 0.000 0.801 236 D CB 1.581 42.453 40.800 0.121 0.000 1.556 236 D HN -0.029 nan 8.370 nan 0.000 0.462 237 Q N 1.242 121.044 119.800 0.003 0.000 2.377 237 Q HA 0.589 4.928 4.340 -0.002 0.000 0.279 237 Q C -1.698 174.298 176.000 -0.007 0.000 1.049 237 Q CA -0.946 54.845 55.803 -0.021 0.000 0.825 237 Q CB 2.900 31.621 28.738 -0.029 0.000 1.401 237 Q HN 0.411 nan 8.270 nan 0.000 0.404 238 D N 0.299 120.688 120.400 -0.018 0.000 2.639 238 D HA 0.565 5.204 4.640 -0.002 0.000 0.271 238 D C -1.656 174.632 176.300 -0.020 0.000 1.254 238 D CA -0.348 53.647 54.000 -0.009 0.000 0.810 238 D CB 2.475 43.276 40.800 0.003 0.000 1.351 238 D HN 0.335 nan 8.370 nan 0.000 0.427 239 V N -1.419 118.488 119.914 -0.012 0.000 3.102 239 V HA 0.943 5.062 4.120 -0.002 0.000 0.312 239 V C -0.868 175.223 176.094 -0.005 0.000 1.135 239 V CA -0.690 61.600 62.300 -0.016 0.000 1.022 239 V CB 1.925 33.742 31.823 -0.009 0.000 1.056 239 V HN 0.691 nan 8.190 nan 0.000 0.436 240 E N 1.420 121.617 120.200 -0.005 0.000 2.369 240 E HA 0.611 4.960 4.350 -0.002 0.000 0.270 240 E C -1.121 175.487 176.600 0.014 0.000 0.909 240 E CA -1.283 55.121 56.400 0.006 0.000 0.775 240 E CB 1.939 31.644 29.700 0.008 0.000 1.270 240 E HN 0.586 nan 8.360 nan 0.000 0.445 241 R N 1.384 121.893 120.500 0.015 0.000 2.643 241 R HA 0.337 4.676 4.340 -0.002 0.000 0.270 241 R C -0.085 176.229 176.300 0.023 0.000 1.061 241 R CA -0.254 55.857 56.100 0.018 0.000 1.107 241 R CB -0.016 30.290 30.300 0.010 0.000 0.999 241 R HN 0.542 nan 8.270 nan 0.000 0.460 242 I N 0.714 121.303 120.570 0.032 0.000 2.608 242 I HA 0.268 4.437 4.170 -0.002 0.000 0.295 242 I C 0.598 176.721 176.117 0.010 0.000 1.049 242 I CA -0.484 60.838 61.300 0.036 0.000 1.063 242 I CB 1.836 39.882 38.000 0.077 0.000 1.248 242 I HN 0.690 nan 8.210 nan 0.000 0.424 243 S N 3.783 119.466 115.700 -0.029 0.000 2.709 243 S HA 0.411 4.880 4.470 -0.002 0.000 0.302 243 S C 1.151 175.698 174.600 -0.089 0.000 1.127 243 S CA -0.570 57.578 58.200 -0.088 0.000 0.905 243 S CB 1.395 64.457 63.200 -0.230 0.000 1.151 243 S HN 0.743 nan 8.310 nan 0.000 0.510 244 H N 0.772 119.840 119.070 -0.004 0.000 2.489 244 H HA 0.009 4.564 4.556 -0.002 0.000 0.295 244 H C 1.430 176.772 175.328 0.024 0.000 1.082 244 H CA 1.182 57.219 56.048 -0.018 0.000 1.295 244 H CB -0.298 29.450 29.762 -0.025 0.000 1.380 244 H HN 0.539 nan 8.280 nan 0.000 0.548 245 R N 0.784 121.079 120.500 -0.342 0.000 2.189 245 R HA -0.012 4.327 4.340 -0.002 0.000 0.218 245 R C -0.180 176.117 176.300 -0.004 0.000 1.074 245 R CA 0.324 56.348 56.100 -0.126 0.000 0.991 245 R CB 0.104 30.285 30.300 -0.199 0.000 0.883 245 R HN 0.372 nan 8.270 nan 0.000 0.457 246 D N 2.235 122.643 120.400 0.013 0.000 2.358 246 D HA -0.007 4.632 4.640 -0.002 0.000 0.258 246 D C 0.625 177.036 176.300 0.186 0.000 1.223 246 D CA 0.462 54.507 54.000 0.074 0.000 0.886 246 D CB 1.250 42.094 40.800 0.073 0.000 1.120 246 D HN 0.150 nan 8.370 nan 0.000 0.482 247 T N 0.188 114.790 114.554 0.080 0.000 2.726 247 T HA 0.170 4.519 4.350 -0.002 0.000 0.294 247 T C -1.696 172.880 174.700 -0.208 0.000 1.013 247 T CA -1.331 60.735 62.100 -0.057 0.000 0.996 247 T CB 1.114 69.915 68.868 -0.112 0.000 1.016 247 T HN -0.025 nan 8.240 nan 0.000 0.529 248 P HA -0.018 nan 4.420 nan 0.000 0.216 248 P C 1.693 178.843 177.300 -0.249 0.000 1.150 248 P CA 1.585 64.349 63.100 -0.560 0.000 0.837 248 P CB -0.402 30.727 31.700 -0.951 0.000 0.786 249 A N 0.022 122.720 122.820 -0.203 0.000 1.940 249 A HA -0.237 4.082 4.320 -0.002 0.000 0.219 249 A C 2.001 179.543 177.584 -0.070 0.000 1.176 249 A CA 2.097 54.064 52.037 -0.116 0.000 0.631 249 A CB -1.385 17.557 19.000 -0.098 0.000 0.814 249 A HN 0.116 nan 8.150 nan 0.000 0.446 250 D N -0.106 120.264 120.400 -0.050 0.000 2.117 250 D HA -0.098 4.541 4.640 -0.002 0.000 0.198 250 D C 1.968 178.292 176.300 0.039 0.000 0.982 250 D CA 0.883 54.879 54.000 -0.007 0.000 0.828 250 D CB -0.342 40.462 40.800 0.007 0.000 0.967 250 D HN 0.440 nan 8.370 nan 0.000 0.464 251 L N 0.588 121.859 121.223 0.080 0.000 2.042 251 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 251 L C 2.580 179.618 176.870 0.280 0.000 1.076 251 L CA 0.741 55.705 54.840 0.206 0.000 0.749 251 L CB -0.244 41.988 42.059 0.288 0.000 0.893 251 L HN -0.064 nan 8.230 nan 0.000 0.432 252 V N -0.275 119.704 119.914 0.108 0.000 2.287 252 V HA -0.352 3.767 4.120 -0.002 0.000 0.248 252 V C 2.638 178.696 176.094 -0.060 0.000 1.053 252 V CA 2.175 64.402 62.300 -0.121 0.000 1.027 252 V CB -0.649 31.029 31.823 -0.242 0.000 0.646 252 V HN 0.472 nan 8.190 nan 0.000 0.447 253 R N 0.105 120.579 120.500 -0.044 0.000 2.081 253 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 253 R C 2.382 178.674 176.300 -0.014 0.000 1.131 253 R CA 1.776 57.846 56.100 -0.050 0.000 0.960 253 R CB -0.177 30.100 30.300 -0.038 0.000 0.856 253 R HN 0.479 nan 8.270 nan 0.000 0.436 254 K N -0.781 119.641 120.400 0.036 0.000 2.097 254 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 254 K C 2.057 178.698 176.600 0.069 0.000 1.050 254 K CA 1.176 57.492 56.287 0.049 0.000 0.938 254 K CB -0.191 32.343 32.500 0.056 0.000 0.718 254 K HN 0.370 nan 8.250 nan 0.000 0.442 255 G N 1.652 110.544 108.800 0.153 0.000 2.446 255 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.217 255 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.217 255 G C 1.480 176.445 174.900 0.108 0.000 1.168 255 G CA 0.624 45.855 45.100 0.218 0.000 0.771 255 G HN 0.219 nan 8.290 nan 0.000 0.551 256 R N 0.009 120.477 120.500 -0.053 0.000 2.091 256 R HA -0.060 4.278 4.340 -0.002 0.000 0.238 256 R C 2.292 178.585 176.300 -0.011 0.000 1.136 256 R CA 1.480 57.392 56.100 -0.314 0.000 0.959 256 R CB -0.379 29.529 30.300 -0.654 0.000 0.856 256 R HN 0.399 nan 8.270 nan 0.000 0.437 257 D N 0.384 120.789 120.400 0.008 0.000 2.117 257 D HA -0.154 4.485 4.640 -0.002 0.000 0.197 257 D C 1.613 177.952 176.300 0.066 0.000 0.987 257 D CA 0.835 54.865 54.000 0.049 0.000 0.829 257 D CB 0.060 40.875 40.800 0.025 0.000 0.961 257 D HN 0.063 nan 8.370 nan 0.000 0.460 258 I N 0.543 121.145 120.570 0.054 0.000 2.500 258 I HA -0.065 4.104 4.170 -0.002 0.000 0.252 258 I C 1.914 178.065 176.117 0.057 0.000 1.142 258 I CA 1.114 62.437 61.300 0.038 0.000 1.451 258 I CB -0.206 37.798 38.000 0.007 0.000 1.093 258 I HN 0.031 nan 8.210 nan 0.000 0.430 259 E N 0.593 120.858 120.200 0.108 0.000 2.038 259 E HA -0.287 4.062 4.350 -0.002 0.000 0.195 259 E C 2.283 178.962 176.600 0.132 0.000 1.000 259 E CA 1.736 58.224 56.400 0.147 0.000 0.803 259 E CB -0.260 29.612 29.700 0.286 0.000 0.750 259 E HN 0.555 nan 8.360 nan 0.000 0.448 260 R N 0.891 121.507 120.500 0.195 0.000 2.075 260 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 260 R C 2.160 178.503 176.300 0.071 0.000 1.126 260 R CA 1.185 57.366 56.100 0.135 0.000 0.963 260 R CB -0.387 30.027 30.300 0.190 0.000 0.858 260 R HN 0.011 nan 8.270 nan 0.000 0.435 261 R N 0.873 121.411 120.500 0.062 0.000 2.083 261 R HA -0.079 4.260 4.340 -0.002 0.000 0.237 261 R C 2.413 178.710 176.300 -0.005 0.000 1.137 261 R CA 1.841 57.956 56.100 0.026 0.000 0.951 261 R CB -0.478 29.835 30.300 0.022 0.000 0.851 261 R HN 0.075 nan 8.270 nan 0.000 0.434 262 V N 1.140 121.052 119.914 -0.004 0.000 2.358 262 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 262 V C 2.155 178.221 176.094 -0.046 0.000 1.047 262 V CA 1.402 63.686 62.300 -0.026 0.000 1.035 262 V CB -0.455 31.352 31.823 -0.027 0.000 0.658 262 V HN 0.233 nan 8.190 nan 0.000 0.452 263 L N 0.178 121.380 121.223 -0.035 0.000 2.017 263 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 263 L C 2.492 179.326 176.870 -0.060 0.000 1.073 263 L CA 2.177 56.982 54.840 -0.057 0.000 0.745 263 L CB -0.804 41.226 42.059 -0.047 0.000 0.894 263 L HN 0.272 nan 8.230 nan 0.000 0.432 264 S N -0.627 115.051 115.700 -0.037 0.000 2.382 264 S HA -0.191 4.278 4.470 -0.002 0.000 0.228 264 S C 2.070 176.626 174.600 -0.074 0.000 1.027 264 S CA 1.397 59.577 58.200 -0.033 0.000 0.991 264 S CB -0.351 62.849 63.200 0.002 0.000 0.823 264 S HN 0.459 nan 8.310 nan 0.000 0.469 265 R N 1.207 121.632 120.500 -0.125 0.000 2.066 265 R HA -0.040 4.299 4.340 -0.002 0.000 0.232 265 R C 2.431 178.500 176.300 -0.385 0.000 1.131 265 R CA 1.272 57.208 56.100 -0.273 0.000 0.955 265 R CB -0.521 29.619 30.300 -0.266 0.000 0.851 265 R HN 0.360 nan 8.270 nan 0.000 0.432 266 A N 1.237 123.941 122.820 -0.194 0.000 1.892 266 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 266 A C 2.038 179.601 177.584 -0.035 0.000 1.188 266 A CA 1.523 53.514 52.037 -0.076 0.000 0.631 266 A CB -0.798 18.157 19.000 -0.076 0.000 0.822 266 A HN 0.392 nan 8.150 nan 0.000 0.447 267 L N -0.572 120.619 121.223 -0.054 0.000 2.042 267 L HA -0.201 4.138 4.340 -0.002 0.000 0.210 267 L C 2.329 179.230 176.870 0.052 0.000 1.076 267 L CA 2.940 57.774 54.840 -0.009 0.000 0.749 267 L CB -1.098 40.941 42.059 -0.034 0.000 0.893 267 L HN 0.672 nan 8.230 nan 0.000 0.432 268 H N -1.861 117.157 119.070 -0.087 0.000 2.352 268 H HA -0.224 4.331 4.556 -0.002 0.000 0.299 268 H C 1.942 177.292 175.328 0.037 0.000 1.097 268 H CA 2.387 58.393 56.048 -0.071 0.000 1.311 268 H CB -0.280 29.379 29.762 -0.171 0.000 1.377 268 H HN 0.413 nan 8.280 nan 0.000 0.504 269 Y N -0.500 119.775 120.300 -0.042 0.000 2.181 269 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 269 Y C 2.897 178.772 175.900 -0.043 0.000 1.146 269 Y CA 1.634 59.687 58.100 -0.078 0.000 1.164 269 Y CB -1.340 37.122 38.460 0.004 0.000 0.982 269 Y HN 0.484 nan 8.280 nan 0.000 0.515 270 H N -0.166 118.968 119.070 0.106 0.000 2.293 270 H HA -0.127 4.428 4.556 -0.002 0.000 0.300 270 H C 1.975 177.332 175.328 0.047 0.000 1.082 270 H CA 2.057 58.160 56.048 0.092 0.000 1.308 270 H CB -0.393 29.418 29.762 0.082 0.000 1.375 270 H HN 0.220 nan 8.280 nan 0.000 0.495 271 L N -0.228 121.097 121.223 0.169 0.000 2.275 271 L HA -0.106 4.233 4.340 -0.002 0.000 0.215 271 L C 1.407 178.290 176.870 0.023 0.000 1.119 271 L CA 1.105 56.011 54.840 0.111 0.000 0.790 271 L CB -0.116 42.013 42.059 0.116 0.000 0.919 271 L HN 0.340 nan 8.230 nan 0.000 0.443 272 D N -0.125 120.233 120.400 -0.070 0.000 2.325 272 D HA 0.007 4.646 4.640 -0.002 0.000 0.225 272 D C -0.322 175.978 176.300 -0.001 0.000 1.096 272 D CA -0.045 53.914 54.000 -0.068 0.000 0.844 272 D CB -0.140 40.524 40.800 -0.226 0.000 0.925 272 D HN 0.161 nan 8.370 nan 0.000 0.513 273 D N -0.377 120.019 120.400 -0.006 0.000 2.689 273 D HA -0.205 4.434 4.640 -0.002 0.000 0.237 273 D C 0.718 177.062 176.300 0.074 0.000 1.148 273 D CA 0.396 54.407 54.000 0.018 0.000 0.656 273 D CB -0.548 40.292 40.800 0.067 0.000 1.050 273 D HN 0.349 nan 8.370 nan 0.000 0.426 274 R N -0.612 119.928 120.500 0.066 0.000 2.437 274 R HA 0.220 4.559 4.340 -0.002 0.000 0.257 274 R C -0.190 176.123 176.300 0.022 0.000 0.927 274 R CA -0.004 56.156 56.100 0.100 0.000 1.078 274 R CB 1.254 31.598 30.300 0.073 0.000 1.161 274 R HN 0.067 nan 8.270 nan 0.000 0.529 275 V N 2.323 122.250 119.914 0.022 0.000 2.417 275 V HA 0.440 4.559 4.120 -0.002 0.000 0.291 275 V C -0.258 175.861 176.094 0.041 0.000 1.024 275 V CA -0.624 61.688 62.300 0.021 0.000 0.861 275 V CB 1.977 33.898 31.823 0.164 0.000 0.985 275 V HN 0.086 nan 8.190 nan 0.000 0.436 276 I N 5.044 125.614 120.570 0.000 0.000 2.498 276 I HA 0.416 4.585 4.170 -0.002 0.000 0.290 276 I C -0.351 175.806 176.117 0.066 0.000 1.032 276 I CA -0.632 60.718 61.300 0.084 0.000 1.073 276 I CB 2.076 40.215 38.000 0.232 0.000 1.251 276 I HN 0.383 nan 8.210 nan 0.000 0.426 277 L N 5.191 126.466 121.223 0.085 0.000 2.456 277 L HA 0.116 4.454 4.340 -0.002 0.000 0.272 277 L C 0.289 177.254 176.870 0.158 0.000 1.189 277 L CA 0.343 55.222 54.840 0.066 0.000 0.846 277 L CB 0.151 42.198 42.059 -0.019 0.000 1.111 277 L HN 0.590 nan 8.230 nan 0.000 0.475 278 N N 1.909 120.660 118.700 0.084 0.000 2.752 278 N HA 0.327 5.066 4.740 -0.002 0.000 0.260 278 N C 0.123 175.659 175.510 0.042 0.000 1.562 278 N CA 0.610 53.736 53.050 0.126 0.000 0.788 278 N CB 0.761 39.238 38.487 -0.016 0.000 1.192 278 N HN 0.798 nan 8.380 nan 0.000 0.503 279 G N 2.429 111.232 108.800 0.005 0.000 2.601 279 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.306 279 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.306 279 G C 0.777 175.690 174.900 0.022 0.000 1.172 279 G CA 0.351 45.451 45.100 -0.000 0.000 0.966 279 G HN 0.538 nan 8.290 nan 0.000 0.542 280 R N 1.257 121.773 120.500 0.028 0.000 2.313 280 R HA 0.229 4.568 4.340 -0.002 0.000 0.199 280 R C 0.921 177.244 176.300 0.039 0.000 0.958 280 R CA 0.828 56.949 56.100 0.035 0.000 1.047 280 R CB 0.042 30.359 30.300 0.027 0.000 0.955 280 R HN 0.450 nan 8.270 nan 0.000 0.481 281 K N -0.369 120.049 120.400 0.030 0.000 2.261 281 K HA 0.356 4.675 4.320 -0.002 0.000 0.242 281 K C -0.355 176.246 176.600 0.001 0.000 1.083 281 K CA -0.768 55.525 56.287 0.009 0.000 0.880 281 K CB 1.856 34.343 32.500 -0.021 0.000 1.353 281 K HN -0.130 nan 8.250 nan 0.000 0.486 282 T N -2.514 112.009 114.554 -0.052 0.000 2.907 282 T HA 0.531 4.880 4.350 -0.002 0.000 0.292 282 T C -0.709 173.816 174.700 -0.292 0.000 1.043 282 T CA -0.782 61.257 62.100 -0.102 0.000 1.003 282 T CB 1.396 70.257 68.868 -0.011 0.000 1.084 282 T HN 0.152 nan 8.240 nan 0.000 0.483 283 V N 2.221 121.865 119.914 -0.451 0.000 2.398 283 V HA 0.580 4.699 4.120 -0.002 0.000 0.286 283 V C -0.501 175.214 176.094 -0.633 0.000 1.026 283 V CA -0.632 61.233 62.300 -0.725 0.000 0.868 283 V CB 1.482 32.633 31.823 -1.120 0.000 0.982 283 V HN 0.869 nan 8.190 nan 0.000 0.443 284 V N 5.744 125.277 119.914 -0.636 0.000 2.409 284 V HA 0.423 4.542 4.120 -0.002 0.000 0.290 284 V C -0.685 175.098 176.094 -0.518 0.000 1.017 284 V CA -0.504 61.486 62.300 -0.516 0.000 0.841 284 V CB 1.353 32.907 31.823 -0.448 0.000 1.003 284 V HN 0.670 nan 8.190 nan 0.000 0.426 285 F N 3.902 123.717 119.950 -0.224 0.000 2.464 285 F HA 0.352 4.878 4.527 -0.002 0.000 0.353 285 F C 1.426 177.108 175.800 -0.197 0.000 1.191 285 F CA -0.497 57.401 58.000 -0.170 0.000 1.147 285 F CB 0.413 39.362 39.000 -0.084 0.000 1.294 285 F HN 0.557 nan 8.300 nan 0.000 0.583 286 T N -0.762 113.751 114.554 -0.070 0.000 2.816 286 T HA 0.675 5.024 4.350 -0.002 0.000 0.282 286 T C -0.478 174.247 174.700 0.042 0.000 0.993 286 T CA -0.389 61.641 62.100 -0.116 0.000 0.994 286 T CB 2.132 70.903 68.868 -0.161 0.000 1.025 286 T HN 0.507 nan 8.240 nan 0.000 0.529 287 D N 0.000 120.469 120.400 0.115 0.000 6.856 287 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 287 D CA 0.000 54.078 54.000 0.130 0.000 0.868 287 D CB 0.000 40.856 40.800 0.094 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683