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 1x9j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFRILTINPG STSTKLSIFE DERMVKMQNF SHSPDELGRF QKILDQLEFR DATA SEQUENCE EKIARQFVEE TGYSLSSFSA FVSRGGLLDP IPGGVYLVDG LMIKTLKSGK DATA SEQUENCE NGEHASNLGA IIAHRFSSET GVPAYVVDPV VVDEMEDVAR VSGHPNYQRK DATA SEQUENCE SIFHALNQKT VAKEVARMMN KRYEEMNLVV AHMGGGISIA AHRKGRVIDV DATA SEQUENCE NNALDGDGPF TPERSGTLPL TQLVDLCFSG KFTYEEMKKR IVGNGGLVAY DATA SEQUENCE LGTSDAREVV RRIKQGDEWA KRVYRAMAYQ IAKWIGKMAA VLKGEVDFIV DATA SEQUENCE LTGGLAHEKE FLVPWITKRV SFIAPVLVFP GSNEEKALAL SALRVLRGEE DATA SEQUENCE KPKNYSEESR RWRERYDSYL DGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.106 176.300 -0.323 0.000 1.140 1 M CA 0.000 55.177 55.300 -0.204 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.117 0.000 1.302 2 F N 3.334 123.270 119.950 -0.023 0.000 2.421 2 F HA 0.613 5.139 4.527 -0.002 0.000 0.337 2 F C 0.744 176.523 175.800 -0.035 0.000 1.105 2 F CA -0.572 57.409 58.000 -0.031 0.000 1.049 2 F CB 1.085 40.081 39.000 -0.007 0.000 1.139 2 F HN 0.513 nan 8.300 nan 0.000 0.479 3 R N 4.255 124.790 120.500 0.060 0.000 2.207 3 R HA 0.638 4.977 4.340 -0.002 0.000 0.334 3 R C -1.237 175.139 176.300 0.127 0.000 1.013 3 R CA -0.256 55.820 56.100 -0.039 0.000 0.858 3 R CB 0.372 30.415 30.300 -0.428 0.000 1.094 3 R HN 0.758 nan 8.270 nan 0.000 0.457 4 I N 4.901 125.625 120.570 0.256 0.000 2.493 4 I HA 0.328 4.497 4.170 -0.002 0.000 0.298 4 I C -0.873 175.501 176.117 0.428 0.000 0.998 4 I CA -1.278 60.196 61.300 0.289 0.000 1.137 4 I CB 1.951 40.046 38.000 0.158 0.000 1.310 4 I HN 0.459 nan 8.210 nan 0.000 0.445 5 L N 5.565 126.951 121.223 0.272 0.000 2.325 5 L HA 0.541 4.880 4.340 -0.002 0.000 0.281 5 L C 0.028 177.010 176.870 0.188 0.000 1.004 5 L CA 0.084 55.061 54.840 0.228 0.000 0.823 5 L CB 1.708 43.656 42.059 -0.186 0.000 1.236 5 L HN 0.734 nan 8.230 nan 0.000 0.415 6 T N 3.198 117.878 114.554 0.211 0.000 2.867 6 T HA 0.725 5.074 4.350 -0.002 0.000 0.282 6 T C -0.187 174.564 174.700 0.086 0.000 1.000 6 T CA -0.528 61.647 62.100 0.125 0.000 1.042 6 T CB 0.917 69.845 68.868 0.099 0.000 0.973 6 T HN 0.473 nan 8.240 nan 0.000 0.465 7 I N 3.481 124.077 120.570 0.044 0.000 2.410 7 I HA 0.383 4.552 4.170 -0.002 0.000 0.286 7 I C -0.174 175.929 176.117 -0.022 0.000 1.009 7 I CA -0.824 60.471 61.300 -0.008 0.000 1.111 7 I CB 1.636 39.613 38.000 -0.039 0.000 1.262 7 I HN 0.638 nan 8.210 nan 0.000 0.443 8 N N 8.179 126.864 118.700 -0.025 0.000 2.804 8 N HA 0.378 5.117 4.740 -0.002 0.000 0.251 8 N C -2.849 172.657 175.510 -0.006 0.000 1.250 8 N CA -1.592 51.450 53.050 -0.014 0.000 0.820 8 N CB 1.622 40.111 38.487 0.002 0.000 1.156 8 N HN 0.183 nan 8.380 nan 0.000 0.512 9 P HA 0.238 nan 4.420 nan 0.000 0.276 9 P C -0.018 177.308 177.300 0.043 0.000 1.235 9 P CA -0.059 63.042 63.100 0.002 0.000 0.772 9 P CB 1.120 32.800 31.700 -0.033 0.000 0.871 10 G N 0.888 109.721 108.800 0.055 0.000 2.644 10 G HA2 0.321 4.280 3.960 -0.002 0.000 0.307 10 G HA3 0.321 4.280 3.960 -0.002 0.000 0.307 10 G C 0.804 175.711 174.900 0.012 0.000 1.250 10 G CA -0.460 44.684 45.100 0.073 0.000 0.996 10 G HN 0.281 nan 8.290 nan 0.000 0.489 11 S N -0.836 114.849 115.700 -0.025 0.000 2.370 11 S HA -0.143 4.326 4.470 -0.002 0.000 0.226 11 S C 2.318 176.912 174.600 -0.010 0.000 1.033 11 S CA 2.132 60.259 58.200 -0.122 0.000 1.011 11 S CB -0.163 62.989 63.200 -0.080 0.000 0.852 11 S HN 0.907 nan 8.310 nan 0.000 0.457 12 T N -1.824 112.756 114.554 0.043 0.000 2.975 12 T HA 0.326 4.675 4.350 -0.002 0.000 0.257 12 T C 0.544 175.277 174.700 0.055 0.000 1.003 12 T CA 0.251 62.398 62.100 0.078 0.000 0.932 12 T CB 0.264 69.160 68.868 0.047 0.000 1.087 12 T HN 0.378 nan 8.240 nan 0.000 0.512 13 S N 0.359 116.071 115.700 0.021 0.000 2.811 13 S HA 0.780 5.249 4.470 -0.002 0.000 0.311 13 S C -1.165 173.431 174.600 -0.007 0.000 1.152 13 S CA -0.681 57.450 58.200 -0.115 0.000 0.864 13 S CB 1.898 65.054 63.200 -0.074 0.000 1.226 13 S HN 0.133 nan 8.310 nan 0.000 0.541 14 T N 1.139 115.682 114.554 -0.018 0.000 3.335 14 T HA 0.432 4.781 4.350 -0.002 0.000 0.321 14 T C -1.372 173.375 174.700 0.079 0.000 0.960 14 T CA -0.662 61.476 62.100 0.064 0.000 1.034 14 T CB 1.076 70.019 68.868 0.125 0.000 1.040 14 T HN 0.595 nan 8.240 nan 0.000 0.454 15 K N 3.016 123.432 120.400 0.026 0.000 2.159 15 K HA 0.756 5.075 4.320 -0.002 0.000 0.266 15 K C -0.809 175.753 176.600 -0.064 0.000 0.975 15 K CA -0.713 55.575 56.287 0.002 0.000 0.865 15 K CB 1.567 34.072 32.500 0.008 0.000 1.087 15 K HN 0.410 nan 8.250 nan 0.000 0.446 16 L N 1.240 122.349 121.223 -0.189 0.000 2.354 16 L HA 0.541 4.880 4.340 -0.002 0.000 0.264 16 L C -0.513 176.239 176.870 -0.198 0.000 1.008 16 L CA -0.716 53.908 54.840 -0.360 0.000 0.819 16 L CB 2.249 43.697 42.059 -1.019 0.000 1.339 16 L HN 0.778 nan 8.230 nan 0.000 0.420 17 S N 1.196 116.965 115.700 0.116 0.000 2.547 17 S HA 0.726 5.195 4.470 -0.002 0.000 0.270 17 S C -1.229 173.696 174.600 0.542 0.000 1.150 17 S CA -0.779 57.648 58.200 0.378 0.000 0.850 17 S CB 1.648 65.106 63.200 0.430 0.000 1.118 17 S HN 0.454 nan 8.310 nan 0.000 0.461 18 I N 2.218 123.084 120.570 0.494 0.000 2.436 18 I HA 0.537 4.706 4.170 -0.002 0.000 0.289 18 I C -1.415 174.881 176.117 0.298 0.000 1.010 18 I CA -0.546 61.054 61.300 0.499 0.000 1.098 18 I CB 1.413 39.692 38.000 0.465 0.000 1.266 18 I HN 0.554 nan 8.210 nan 0.000 0.434 19 F N 3.678 123.744 119.950 0.194 0.000 2.522 19 F HA 0.448 4.974 4.527 -0.002 0.000 0.324 19 F C 0.145 176.000 175.800 0.092 0.000 1.077 19 F CA -0.749 57.327 58.000 0.126 0.000 0.944 19 F CB 1.839 40.901 39.000 0.105 0.000 1.175 19 F HN 0.333 nan 8.300 nan 0.000 0.468 20 E N 2.809 123.137 120.200 0.214 0.000 2.207 20 E HA 0.298 4.647 4.350 -0.002 0.000 0.250 20 E C -0.959 175.740 176.600 0.164 0.000 0.890 20 E CA -0.482 55.998 56.400 0.133 0.000 0.749 20 E CB 1.218 30.951 29.700 0.055 0.000 1.193 20 E HN 0.588 nan 8.360 nan 0.000 0.423 21 D N 2.008 122.530 120.400 0.204 0.000 3.639 21 D HA -0.244 4.395 4.640 -0.002 0.000 0.162 21 D C 0.674 177.099 176.300 0.208 0.000 1.054 21 D CA 1.519 55.635 54.000 0.194 0.000 1.085 21 D CB -0.262 40.625 40.800 0.145 0.000 0.547 21 D HN 0.511 nan 8.370 nan 0.000 0.595 22 E N 0.229 120.531 120.200 0.170 0.000 2.478 22 E HA 0.143 4.492 4.350 -0.002 0.000 0.194 22 E C 0.356 177.103 176.600 0.244 0.000 1.045 22 E CA 0.386 56.906 56.400 0.199 0.000 0.868 22 E CB 0.168 29.941 29.700 0.122 0.000 0.885 22 E HN 0.133 nan 8.360 nan 0.000 0.505 23 R N 0.878 121.476 120.500 0.163 0.000 2.254 23 R HA 0.320 4.659 4.340 -0.002 0.000 0.318 23 R C -0.270 175.947 176.300 -0.137 0.000 1.031 23 R CA -0.161 55.964 56.100 0.041 0.000 0.905 23 R CB 0.759 31.068 30.300 0.015 0.000 1.050 23 R HN 0.104 nan 8.270 nan 0.000 0.456 24 M N 4.746 124.099 119.600 -0.411 0.000 2.105 24 M HA 0.079 4.558 4.480 -0.002 0.000 0.350 24 M C 0.594 176.672 176.300 -0.370 0.000 1.308 24 M CA -0.238 54.531 55.300 -0.885 0.000 1.108 24 M CB 0.950 32.948 32.600 -1.002 0.000 1.622 24 M HN 0.664 nan 8.290 nan 0.000 0.468 25 V N 1.822 121.589 119.914 -0.245 0.000 3.354 25 V HA 0.354 4.473 4.120 -0.002 0.000 0.258 25 V C 0.387 176.454 176.094 -0.045 0.000 1.159 25 V CA 0.633 62.881 62.300 -0.087 0.000 1.125 25 V CB -0.634 31.187 31.823 -0.003 0.000 0.774 25 V HN 0.889 nan 8.190 nan 0.000 0.464 26 K N 0.598 120.985 120.400 -0.022 0.000 2.598 26 K HA 0.572 4.891 4.320 -0.002 0.000 0.271 26 K C -1.628 175.103 176.600 0.219 0.000 0.947 26 K CA -0.502 55.835 56.287 0.084 0.000 0.854 26 K CB 2.123 34.673 32.500 0.083 0.000 1.401 26 K HN 0.366 nan 8.250 nan 0.000 0.415 27 M N 1.224 120.980 119.600 0.261 0.000 2.426 27 M HA 0.443 4.922 4.480 -0.002 0.000 0.289 27 M C -2.157 174.269 176.300 0.210 0.000 1.168 27 M CA -0.298 55.158 55.300 0.260 0.000 0.933 27 M CB 2.210 34.883 32.600 0.121 0.000 1.750 27 M HN 0.543 nan 8.290 nan 0.000 0.494 28 Q N 1.670 121.529 119.800 0.098 0.000 2.353 28 Q HA 0.532 4.871 4.340 -0.002 0.000 0.275 28 Q C -1.966 173.919 176.000 -0.191 0.000 1.029 28 Q CA -0.646 55.120 55.803 -0.061 0.000 0.848 28 Q CB 1.992 30.742 28.738 0.019 0.000 1.390 28 Q HN 0.908 nan 8.270 nan 0.000 0.401 29 N N 3.530 122.068 118.700 -0.270 0.000 2.518 29 N HA 0.302 5.041 4.740 -0.002 0.000 0.254 29 N C -1.779 173.564 175.510 -0.279 0.000 0.979 29 N CA -0.174 52.774 53.050 -0.169 0.000 0.930 29 N CB 0.470 38.898 38.487 -0.098 0.000 1.152 29 N HN 0.387 nan 8.380 nan 0.000 0.505 30 F N 1.583 121.450 119.950 -0.138 0.000 2.404 30 F HA 0.250 4.775 4.527 -0.002 0.000 0.358 30 F C 1.275 176.833 175.800 -0.404 0.000 1.120 30 F CA -0.664 57.228 58.000 -0.179 0.000 1.144 30 F CB 0.865 39.793 39.000 -0.120 0.000 1.133 30 F HN 0.255 nan 8.300 nan 0.000 0.495 31 S N 3.229 118.822 115.700 -0.178 0.000 2.554 31 S HA 0.467 4.936 4.470 -0.002 0.000 0.278 31 S C -0.850 173.611 174.600 -0.232 0.000 1.242 31 S CA -0.854 57.197 58.200 -0.249 0.000 1.051 31 S CB 0.725 63.874 63.200 -0.085 0.000 0.986 31 S HN 0.527 nan 8.310 nan 0.000 0.502 32 H N 1.871 121.026 119.070 0.141 0.000 2.595 32 H HA 0.393 4.948 4.556 -0.002 0.000 0.313 32 H C 0.096 175.486 175.328 0.104 0.000 1.023 32 H CA -0.632 55.520 56.048 0.173 0.000 1.218 32 H CB 0.960 30.857 29.762 0.225 0.000 1.403 32 H HN 0.846 nan 8.280 nan 0.000 0.477 33 S N 3.124 118.942 115.700 0.196 0.000 2.560 33 S HA 0.037 4.506 4.470 -0.002 0.000 0.284 33 S C -1.707 172.952 174.600 0.099 0.000 1.327 33 S CA -0.950 57.320 58.200 0.117 0.000 1.055 33 S CB 1.270 64.527 63.200 0.095 0.000 0.868 33 S HN 0.298 nan 8.310 nan 0.000 0.506 34 P HA -0.125 nan 4.420 nan 0.000 0.220 34 P C 1.016 178.339 177.300 0.040 0.000 1.144 34 P CA 1.064 64.194 63.100 0.051 0.000 0.800 34 P CB 0.056 31.779 31.700 0.038 0.000 0.772 35 D N -0.700 119.723 120.400 0.039 0.000 2.234 35 D HA -0.143 4.496 4.640 -0.002 0.000 0.205 35 D C 1.776 178.086 176.300 0.017 0.000 0.962 35 D CA 0.847 54.862 54.000 0.024 0.000 0.855 35 D CB 0.202 41.017 40.800 0.024 0.000 0.951 35 D HN 0.226 nan 8.370 nan 0.000 0.500 36 E N -0.205 120.015 120.200 0.034 0.000 2.102 36 E HA -0.009 4.340 4.350 -0.002 0.000 0.190 36 E C 2.468 179.068 176.600 0.000 0.000 0.971 36 E CA -0.002 56.403 56.400 0.007 0.000 0.821 36 E CB 0.129 29.861 29.700 0.055 0.000 0.777 36 E HN 0.213 nan 8.360 nan 0.000 0.460 37 L N 0.669 121.911 121.223 0.031 0.000 2.191 37 L HA -0.019 4.320 4.340 -0.002 0.000 0.212 37 L C 1.548 178.508 176.870 0.149 0.000 1.103 37 L CA 0.620 55.486 54.840 0.044 0.000 0.769 37 L CB -0.293 41.779 42.059 0.021 0.000 0.908 37 L HN 0.137 nan 8.230 nan 0.000 0.438 38 G N 0.157 108.997 108.800 0.068 0.000 2.852 38 G HA2 0.171 4.130 3.960 -0.002 0.000 0.280 38 G HA3 0.171 4.130 3.960 -0.002 0.000 0.280 38 G C 0.809 175.698 174.900 -0.018 0.000 0.731 38 G CA -0.025 45.097 45.100 0.036 0.000 2.037 38 G HN 0.344 nan 8.290 nan 0.000 0.560 39 R N 1.024 121.507 120.500 -0.029 0.000 2.284 39 R HA 0.087 4.426 4.340 -0.002 0.000 0.204 39 R C -0.971 175.016 176.300 -0.522 0.000 0.736 39 R CA -0.228 55.683 56.100 -0.315 0.000 1.059 39 R CB 0.237 30.234 30.300 -0.505 0.000 1.581 39 R HN 0.285 nan 8.270 nan 0.000 0.450 40 F N 1.531 121.413 119.950 -0.113 0.000 2.467 40 F HA 0.443 4.969 4.527 -0.002 0.000 0.336 40 F C 1.187 176.944 175.800 -0.072 0.000 1.123 40 F CA -0.927 57.016 58.000 -0.095 0.000 0.964 40 F CB 1.923 40.857 39.000 -0.108 0.000 1.136 40 F HN -0.229 nan 8.300 nan 0.000 0.447 41 Q N 2.528 122.373 119.800 0.076 0.000 1.916 41 Q HA -0.044 4.295 4.340 -0.002 0.000 0.203 41 Q C 0.450 176.475 176.000 0.041 0.000 0.983 41 Q CA 1.363 57.187 55.803 0.034 0.000 0.846 41 Q CB -0.271 28.470 28.738 0.005 0.000 0.909 41 Q HN 0.614 nan 8.270 nan 0.000 0.427 42 K N -0.026 120.399 120.400 0.042 0.000 2.155 42 K HA 0.280 4.599 4.320 -0.002 0.000 0.237 42 K C 1.532 178.144 176.600 0.020 0.000 1.040 42 K CA -0.265 56.033 56.287 0.019 0.000 0.912 42 K CB 0.727 33.232 32.500 0.007 0.000 1.137 42 K HN -0.021 nan 8.250 nan 0.000 0.498 43 I N 0.722 121.276 120.570 -0.026 0.000 3.603 43 I HA -0.074 4.095 4.170 -0.002 0.000 0.297 43 I C 1.502 177.572 176.117 -0.078 0.000 1.269 43 I CA 0.260 61.513 61.300 -0.077 0.000 1.361 43 I CB 0.190 38.131 38.000 -0.098 0.000 1.063 43 I HN 0.418 nan 8.210 nan 0.000 0.448 44 L N 0.429 121.629 121.223 -0.038 0.000 2.478 44 L HA -0.021 4.318 4.340 -0.002 0.000 0.223 44 L C 1.649 178.518 176.870 -0.002 0.000 1.140 44 L CA 1.662 56.482 54.840 -0.034 0.000 0.842 44 L CB -0.551 41.494 42.059 -0.024 0.000 0.953 44 L HN 0.123 nan 8.230 nan 0.000 0.452 45 D N -0.641 119.788 120.400 0.048 0.000 2.269 45 D HA -0.145 4.494 4.640 -0.002 0.000 0.208 45 D C 1.700 178.132 176.300 0.220 0.000 0.963 45 D CA 0.794 54.904 54.000 0.183 0.000 0.864 45 D CB 0.141 41.123 40.800 0.304 0.000 0.936 45 D HN 0.569 nan 8.370 nan 0.000 0.505 46 Q N 0.150 119.858 119.800 -0.152 0.000 2.435 46 Q HA -0.021 4.318 4.340 -0.002 0.000 0.207 46 Q C 1.986 177.903 176.000 -0.138 0.000 0.956 46 Q CA -0.163 55.343 55.803 -0.494 0.000 0.917 46 Q CB 0.129 28.481 28.738 -0.643 0.000 0.997 46 Q HN 0.131 nan 8.270 nan 0.000 0.497 47 L N 1.693 122.872 121.223 -0.073 0.000 2.011 47 L HA -0.311 4.028 4.340 -0.002 0.000 0.225 47 L C 1.656 178.504 176.870 -0.036 0.000 1.084 47 L CA 2.156 56.958 54.840 -0.064 0.000 0.791 47 L CB -0.372 41.659 42.059 -0.046 0.000 0.898 47 L HN 0.084 nan 8.230 nan 0.000 0.440 48 E N -1.086 119.137 120.200 0.038 0.000 2.077 48 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 48 E C 1.923 178.573 176.600 0.083 0.000 0.989 48 E CA 1.619 58.056 56.400 0.062 0.000 0.800 48 E CB -0.627 29.136 29.700 0.104 0.000 0.746 48 E HN 0.558 nan 8.360 nan 0.000 0.452 49 F N 1.713 121.641 119.950 -0.037 0.000 2.069 49 F HA -0.216 4.310 4.527 -0.001 0.000 0.298 49 F C 1.921 177.630 175.800 -0.153 0.000 1.113 49 F CA 1.541 59.494 58.000 -0.077 0.000 1.214 49 F CB 0.002 38.904 39.000 -0.163 0.000 0.978 49 F HN -0.123 nan 8.300 nan 0.000 0.474 50 R N 0.611 120.906 120.500 -0.341 0.000 2.066 50 R HA -0.173 4.166 4.340 -0.002 0.000 0.232 50 R C 2.253 178.375 176.300 -0.296 0.000 1.131 50 R CA 1.607 57.459 56.100 -0.413 0.000 0.955 50 R CB -1.424 28.727 30.300 -0.249 0.000 0.851 50 R HN 0.495 nan 8.270 nan 0.000 0.432 51 E N 1.170 121.259 120.200 -0.186 0.000 2.118 51 E HA -0.221 4.128 4.350 -0.002 0.000 0.195 51 E C 1.966 178.551 176.600 -0.025 0.000 0.992 51 E CA 1.325 57.665 56.400 -0.100 0.000 0.804 51 E CB 0.049 29.701 29.700 -0.081 0.000 0.741 51 E HN 0.212 nan 8.360 nan 0.000 0.458 52 K N 0.440 120.790 120.400 -0.082 0.000 2.063 52 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 52 K C 2.141 178.665 176.600 -0.126 0.000 1.048 52 K CA 1.549 57.798 56.287 -0.064 0.000 0.928 52 K CB -0.127 32.343 32.500 -0.050 0.000 0.713 52 K HN 0.199 nan 8.250 nan 0.000 0.442 53 I N 0.742 121.141 120.570 -0.286 0.000 2.315 53 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 53 I C 2.494 178.428 176.117 -0.306 0.000 1.117 53 I CA 0.966 62.013 61.300 -0.423 0.000 1.404 53 I CB -0.384 37.191 38.000 -0.709 0.000 1.071 53 I HN 0.242 nan 8.210 nan 0.000 0.419 54 A N 1.204 123.930 122.820 -0.156 0.000 1.858 54 A HA -0.214 4.105 4.320 -0.002 0.000 0.216 54 A C 2.413 180.112 177.584 0.191 0.000 1.190 54 A CA 1.554 53.627 52.037 0.059 0.000 0.617 54 A CB -0.616 18.486 19.000 0.170 0.000 0.827 54 A HN 0.282 nan 8.150 nan 0.000 0.443 55 R N -0.585 120.003 120.500 0.147 0.000 2.094 55 R HA -0.203 4.136 4.340 -0.002 0.000 0.239 55 R C 2.535 178.856 176.300 0.035 0.000 1.137 55 R CA 1.966 58.072 56.100 0.010 0.000 0.943 55 R CB -0.478 29.813 30.300 -0.014 0.000 0.850 55 R HN 0.697 nan 8.270 nan 0.000 0.433 56 Q N -0.423 119.399 119.800 0.037 0.000 2.135 56 Q HA -0.204 4.135 4.340 -0.002 0.000 0.204 56 Q C 1.926 177.991 176.000 0.108 0.000 0.981 56 Q CA 1.474 57.306 55.803 0.049 0.000 0.856 56 Q CB -0.236 28.520 28.738 0.030 0.000 0.902 56 Q HN 0.287 nan 8.270 nan 0.000 0.425 57 F N 0.604 120.564 119.950 0.017 0.000 2.161 57 F HA -0.219 4.307 4.527 -0.002 0.000 0.300 57 F C 1.864 177.747 175.800 0.138 0.000 1.089 57 F CA 1.106 59.180 58.000 0.124 0.000 1.282 57 F CB -0.050 39.028 39.000 0.129 0.000 1.010 57 F HN -0.188 nan 8.300 nan 0.000 0.485 58 V N 0.242 120.233 119.914 0.128 0.000 2.407 58 V HA -0.215 3.904 4.120 -0.002 0.000 0.245 58 V C 2.183 178.308 176.094 0.051 0.000 1.041 58 V CA 2.026 64.392 62.300 0.111 0.000 1.040 58 V CB -0.698 31.204 31.823 0.131 0.000 0.671 58 V HN 0.285 nan 8.190 nan 0.000 0.455 59 E N 0.387 120.603 120.200 0.026 0.000 2.058 59 E HA -0.267 4.082 4.350 -0.002 0.000 0.194 59 E C 2.155 178.739 176.600 -0.027 0.000 0.997 59 E CA 1.587 57.993 56.400 0.009 0.000 0.801 59 E CB -0.231 29.473 29.700 0.007 0.000 0.746 59 E HN 0.667 nan 8.360 nan 0.000 0.450 60 E N -0.020 120.153 120.200 -0.045 0.000 2.267 60 E HA -0.174 4.175 4.350 -0.002 0.000 0.197 60 E C 2.096 178.617 176.600 -0.132 0.000 0.998 60 E CA 1.516 57.873 56.400 -0.071 0.000 0.830 60 E CB -0.164 29.506 29.700 -0.051 0.000 0.751 60 E HN 0.377 nan 8.360 nan 0.000 0.491 61 T N -3.879 110.571 114.554 -0.174 0.000 3.067 61 T HA 0.210 4.559 4.350 -0.002 0.000 0.257 61 T C 1.627 176.145 174.700 -0.303 0.000 1.105 61 T CA 0.693 62.638 62.100 -0.258 0.000 1.104 61 T CB 0.610 69.317 68.868 -0.269 0.000 0.925 61 T HN 0.282 nan 8.240 nan 0.000 0.498 62 G N 0.147 108.848 108.800 -0.165 0.000 2.279 62 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.223 62 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.223 62 G C 0.199 175.087 174.900 -0.020 0.000 1.015 62 G CA -0.038 44.986 45.100 -0.127 0.000 0.621 62 G HN 0.630 nan 8.290 nan 0.000 0.506 63 Y N 1.965 122.254 120.300 -0.019 0.000 2.321 63 Y HA 0.344 4.893 4.550 -0.002 0.000 0.353 63 Y C 1.397 177.336 175.900 0.066 0.000 1.276 63 Y CA 0.414 58.511 58.100 -0.006 0.000 1.545 63 Y CB 0.622 39.059 38.460 -0.039 0.000 1.377 63 Y HN 0.511 nan 8.280 nan 0.000 0.650 64 S N -0.498 115.380 115.700 0.296 0.000 2.548 64 S HA 0.328 4.797 4.470 -0.002 0.000 0.286 64 S C 0.063 174.859 174.600 0.328 0.000 1.098 64 S CA -0.967 57.364 58.200 0.219 0.000 0.930 64 S CB 1.248 64.521 63.200 0.122 0.000 1.070 64 S HN 0.706 nan 8.310 nan 0.000 0.480 65 L N 1.352 122.706 121.223 0.219 0.000 2.357 65 L HA -0.127 4.211 4.340 -0.002 0.000 0.220 65 L C 2.019 179.124 176.870 0.392 0.000 1.123 65 L CA 1.138 56.128 54.840 0.250 0.000 0.782 65 L CB -0.640 41.381 42.059 -0.064 0.000 0.910 65 L HN 0.759 nan 8.230 nan 0.000 0.442 66 S N -1.162 114.684 115.700 0.243 0.000 2.593 66 S HA -0.010 4.459 4.470 -0.002 0.000 0.217 66 S C 1.575 176.243 174.600 0.114 0.000 0.966 66 S CA 0.658 58.963 58.200 0.175 0.000 0.914 66 S CB 0.117 63.375 63.200 0.096 0.000 0.776 66 S HN 0.545 nan 8.310 nan 0.000 0.523 67 S N 0.582 116.333 115.700 0.086 0.000 2.583 67 S HA 0.411 4.880 4.470 -0.002 0.000 0.239 67 S C -0.156 174.182 174.600 -0.436 0.000 0.966 67 S CA -0.605 57.473 58.200 -0.204 0.000 0.973 67 S CB -0.412 62.566 63.200 -0.371 0.000 0.794 67 S HN 0.185 nan 8.310 nan 0.000 0.463 68 F N 0.629 120.481 119.950 -0.163 0.000 2.538 68 F HA 0.536 5.062 4.527 -0.002 0.000 0.325 68 F C 1.369 177.062 175.800 -0.178 0.000 1.066 68 F CA -1.006 56.851 58.000 -0.239 0.000 0.946 68 F CB 1.943 40.661 39.000 -0.469 0.000 1.199 68 F HN -0.048 nan 8.300 nan 0.000 0.473 69 S N 0.754 116.491 115.700 0.062 0.000 2.503 69 S HA 0.562 5.031 4.470 -0.002 0.000 0.217 69 S C 0.159 174.822 174.600 0.104 0.000 0.999 69 S CA 0.445 58.721 58.200 0.127 0.000 0.914 69 S CB 0.166 63.539 63.200 0.289 0.000 0.782 69 S HN 0.704 nan 8.310 nan 0.000 0.520 70 A N 0.607 123.409 122.820 -0.031 0.000 2.569 70 A HA 0.636 4.955 4.320 -0.002 0.000 0.292 70 A C -2.079 175.354 177.584 -0.252 0.000 1.032 70 A CA -0.832 51.194 52.037 -0.018 0.000 0.669 70 A CB 0.363 19.515 19.000 0.253 0.000 1.290 70 A HN 0.139 nan 8.150 nan 0.000 0.422 71 F N 0.581 120.622 119.950 0.152 0.000 2.482 71 F HA 0.653 5.179 4.527 -0.002 0.000 0.331 71 F C 0.087 175.950 175.800 0.106 0.000 1.115 71 F CA -0.686 57.373 58.000 0.097 0.000 0.955 71 F CB 2.370 41.404 39.000 0.057 0.000 1.136 71 F HN 0.353 nan 8.300 nan 0.000 0.452 72 V N 2.179 122.230 119.914 0.229 0.000 2.656 72 V HA 0.755 4.874 4.120 -0.002 0.000 0.307 72 V C -0.554 175.590 176.094 0.084 0.000 1.051 72 V CA -0.734 61.660 62.300 0.158 0.000 0.893 72 V CB 1.954 33.838 31.823 0.102 0.000 0.999 72 V HN 0.864 nan 8.190 nan 0.000 0.426 73 S N 3.659 119.385 115.700 0.044 0.000 2.697 73 S HA 0.734 5.203 4.470 -0.002 0.000 0.289 73 S C -0.637 173.943 174.600 -0.033 0.000 1.149 73 S CA -1.031 57.165 58.200 -0.008 0.000 0.850 73 S CB 2.047 65.222 63.200 -0.042 0.000 1.151 73 S HN 0.670 nan 8.310 nan 0.000 0.491 74 R N -0.260 120.207 120.500 -0.055 0.000 2.539 74 R HA 0.487 4.826 4.340 -0.002 0.000 0.275 74 R C 0.609 176.841 176.300 -0.113 0.000 1.077 74 R CA 0.047 56.099 56.100 -0.081 0.000 1.097 74 R CB 0.221 30.473 30.300 -0.081 0.000 1.018 74 R HN 0.912 nan 8.270 nan 0.000 0.483 75 G N 1.052 109.765 108.800 -0.145 0.000 2.378 75 G HA2 0.309 4.268 3.960 -0.002 0.000 0.255 75 G HA3 0.309 4.268 3.960 -0.002 0.000 0.255 75 G C 0.179 174.955 174.900 -0.207 0.000 1.270 75 G CA -0.288 44.696 45.100 -0.194 0.000 0.876 75 G HN 0.737 nan 8.290 nan 0.000 0.521 76 G N 0.393 109.065 108.800 -0.213 0.000 2.504 76 G HA2 0.347 4.306 3.960 -0.002 0.000 0.257 76 G HA3 0.347 4.306 3.960 -0.002 0.000 0.257 76 G C 0.501 175.274 174.900 -0.212 0.000 1.451 76 G CA -0.956 44.030 45.100 -0.190 0.000 1.059 76 G HN 0.596 nan 8.290 nan 0.000 0.550 77 L N 1.250 122.367 121.223 -0.176 0.000 2.672 77 L HA 0.220 4.559 4.340 -0.002 0.000 0.238 77 L C 0.449 177.216 176.870 -0.172 0.000 1.392 77 L CA -0.277 54.462 54.840 -0.168 0.000 1.238 77 L CB -1.010 40.976 42.059 -0.121 0.000 1.548 77 L HN 0.173 nan 8.230 nan 0.000 0.423 78 L N -0.957 120.134 121.223 -0.220 0.000 2.475 78 L HA 0.164 4.503 4.340 -0.002 0.000 0.212 78 L C 0.588 177.371 176.870 -0.144 0.000 1.204 78 L CA -0.398 54.314 54.840 -0.213 0.000 0.843 78 L CB 0.273 42.111 42.059 -0.369 0.000 1.360 78 L HN 0.238 nan 8.230 nan 0.000 0.527 79 D N -0.394 119.985 120.400 -0.036 0.000 2.283 79 D HA 0.231 4.870 4.640 -0.002 0.000 0.248 79 D C -2.268 173.831 176.300 -0.334 0.000 1.072 79 D CA -1.135 52.778 54.000 -0.145 0.000 0.929 79 D CB 0.867 41.619 40.800 -0.080 0.000 1.182 79 D HN 0.175 nan 8.370 nan 0.000 0.433 80 P HA -0.026 nan 4.420 nan 0.000 0.259 80 P C -0.542 176.056 177.300 -1.170 0.000 1.163 80 P CA 0.812 63.229 63.100 -1.139 0.000 0.760 80 P CB 0.191 30.584 31.700 -2.180 0.000 0.762 81 I N 0.023 120.154 120.570 -0.732 0.000 3.066 81 I HA 0.639 4.808 4.170 -0.002 0.000 0.307 81 I C -3.043 173.035 176.117 -0.065 0.000 1.366 81 I CA -3.367 57.731 61.300 -0.336 0.000 0.972 81 I CB 2.305 40.203 38.000 -0.170 0.000 1.307 81 I HN 0.022 nan 8.210 nan 0.000 0.470 82 P HA 0.258 nan 4.420 nan 0.000 0.296 82 P C -0.215 177.238 177.300 0.255 0.000 1.295 82 P CA -0.100 63.142 63.100 0.237 0.000 0.754 82 P CB 0.298 32.151 31.700 0.255 0.000 1.311 83 G N -2.453 106.481 108.800 0.223 0.000 2.488 83 G HA2 0.613 4.572 3.960 -0.002 0.000 0.318 83 G HA3 0.613 4.572 3.960 -0.002 0.000 0.318 83 G C -0.331 174.703 174.900 0.222 0.000 1.188 83 G CA -0.283 44.943 45.100 0.210 0.000 0.944 83 G HN 0.766 nan 8.290 nan 0.000 0.495 84 G N -2.313 106.601 108.800 0.190 0.000 2.334 84 G HA2 0.332 4.291 3.960 -0.002 0.000 0.315 84 G HA3 0.332 4.291 3.960 -0.002 0.000 0.315 84 G C -1.421 173.545 174.900 0.109 0.000 1.284 84 G CA -0.214 44.925 45.100 0.066 0.000 0.985 84 G HN 1.297 nan 8.290 nan 0.000 0.504 85 V N 1.280 121.169 119.914 -0.041 0.000 2.328 85 V HA 0.586 4.705 4.120 -0.002 0.000 0.278 85 V C -0.676 175.437 176.094 0.031 0.000 1.021 85 V CA -0.572 61.741 62.300 0.023 0.000 0.838 85 V CB 0.424 32.166 31.823 -0.136 0.000 0.999 85 V HN 0.570 nan 8.190 nan 0.000 0.447 86 Y N 3.761 124.123 120.300 0.104 0.000 2.419 86 Y HA 0.576 5.125 4.550 -0.002 0.000 0.328 86 Y C 0.235 176.267 175.900 0.220 0.000 1.162 86 Y CA -1.178 57.009 58.100 0.145 0.000 1.174 86 Y CB 1.326 39.846 38.460 0.100 0.000 1.228 86 Y HN 0.412 nan 8.280 nan 0.000 0.473 87 L N 2.643 124.055 121.223 0.315 0.000 2.290 87 L HA 0.300 4.639 4.340 -0.002 0.000 0.284 87 L C -0.627 176.284 176.870 0.069 0.000 1.078 87 L CA -0.891 54.025 54.840 0.127 0.000 0.815 87 L CB 0.851 42.956 42.059 0.078 0.000 1.162 87 L HN 0.391 nan 8.230 nan 0.000 0.435 88 V N 3.124 123.021 119.914 -0.028 0.000 2.400 88 V HA -0.035 4.084 4.120 -0.002 0.000 0.263 88 V C 0.038 176.072 176.094 -0.100 0.000 1.026 88 V CA -0.285 61.967 62.300 -0.080 0.000 1.077 88 V CB -0.319 31.447 31.823 -0.094 0.000 1.054 88 V HN 0.758 nan 8.190 nan 0.000 0.477 89 D N 3.188 123.546 120.400 -0.069 0.000 2.384 89 D HA 0.507 5.145 4.640 -0.002 0.000 0.250 89 D C 1.437 177.661 176.300 -0.126 0.000 1.029 89 D CA -0.084 53.882 54.000 -0.057 0.000 0.990 89 D CB 1.320 42.150 40.800 0.049 0.000 1.175 89 D HN 0.255 nan 8.370 nan 0.000 0.532 90 G N -0.105 108.635 108.800 -0.101 0.000 2.574 90 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.220 90 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.220 90 G C 1.265 176.130 174.900 -0.057 0.000 1.173 90 G CA 1.309 46.347 45.100 -0.102 0.000 0.772 90 G HN 0.477 nan 8.290 nan 0.000 0.585 91 L N 0.524 121.762 121.223 0.025 0.000 2.013 91 L HA -0.040 4.298 4.340 -0.002 0.000 0.212 91 L C 2.703 179.636 176.870 0.105 0.000 1.073 91 L CA 2.597 57.493 54.840 0.093 0.000 0.753 91 L CB -0.418 41.735 42.059 0.156 0.000 0.890 91 L HN 0.383 nan 8.230 nan 0.000 0.432 92 M N -1.690 117.939 119.600 0.048 0.000 2.549 92 M HA -0.138 4.341 4.480 -0.002 0.000 0.260 92 M C 1.541 177.691 176.300 -0.250 0.000 1.076 92 M CA 1.523 56.646 55.300 -0.294 0.000 1.090 92 M CB -0.076 32.189 32.600 -0.558 0.000 1.418 92 M HN 0.383 nan 8.290 nan 0.000 0.486 93 I N -0.969 119.487 120.570 -0.190 0.000 3.708 93 I HA -0.073 4.096 4.170 -0.002 0.000 0.302 93 I C 2.128 178.172 176.117 -0.122 0.000 1.255 93 I CA 0.181 61.364 61.300 -0.195 0.000 1.362 93 I CB -0.181 37.639 38.000 -0.300 0.000 1.100 93 I HN 0.229 nan 8.210 nan 0.000 0.434 94 K N 1.156 121.504 120.400 -0.086 0.000 2.116 94 K HA -0.072 4.246 4.320 -0.002 0.000 0.203 94 K C 1.909 178.482 176.600 -0.044 0.000 1.052 94 K CA 1.461 57.719 56.287 -0.049 0.000 0.952 94 K CB 0.112 32.598 32.500 -0.023 0.000 0.729 94 K HN 0.128 nan 8.250 nan 0.000 0.446 95 T N 1.887 116.414 114.554 -0.044 0.000 2.737 95 T HA -0.055 4.294 4.350 -0.002 0.000 0.265 95 T C 1.805 176.459 174.700 -0.076 0.000 1.038 95 T CA 1.074 63.149 62.100 -0.042 0.000 1.144 95 T CB -0.098 68.760 68.868 -0.016 0.000 0.866 95 T HN 0.130 nan 8.240 nan 0.000 0.434 96 L N 0.421 121.575 121.223 -0.115 0.000 2.093 96 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 96 L C 2.669 179.489 176.870 -0.084 0.000 1.085 96 L CA 1.314 56.084 54.840 -0.116 0.000 0.755 96 L CB -0.440 41.530 42.059 -0.149 0.000 0.904 96 L HN 0.207 nan 8.230 nan 0.000 0.435 97 K N -0.069 120.286 120.400 -0.075 0.000 2.057 97 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 97 K C 2.369 178.943 176.600 -0.043 0.000 1.050 97 K CA 1.634 57.888 56.287 -0.056 0.000 0.935 97 K CB -0.147 32.324 32.500 -0.049 0.000 0.715 97 K HN 0.364 nan 8.250 nan 0.000 0.439 98 S N -0.076 115.599 115.700 -0.041 0.000 2.402 98 S HA -0.056 4.413 4.470 -0.002 0.000 0.229 98 S C 1.602 176.182 174.600 -0.033 0.000 1.021 98 S CA 0.893 59.074 58.200 -0.031 0.000 0.974 98 S CB -0.488 62.696 63.200 -0.026 0.000 0.800 98 S HN 0.445 nan 8.310 nan 0.000 0.484 99 G N 2.542 111.317 108.800 -0.041 0.000 2.198 99 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.260 99 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.260 99 G C 0.655 175.533 174.900 -0.037 0.000 1.025 99 G CA 0.728 45.803 45.100 -0.041 0.000 0.769 99 G HN 0.843 nan 8.290 nan 0.000 0.507 100 K N -0.666 119.712 120.400 -0.036 0.000 2.074 100 K HA -0.135 4.184 4.320 -0.002 0.000 0.209 100 K C 1.335 177.914 176.600 -0.035 0.000 1.048 100 K CA 1.626 57.894 56.287 -0.030 0.000 0.926 100 K CB -0.201 32.283 32.500 -0.026 0.000 0.713 100 K HN 0.319 nan 8.250 nan 0.000 0.444 101 N N 1.235 119.907 118.700 -0.047 0.000 2.295 101 N HA 0.161 4.900 4.740 -0.002 0.000 0.221 101 N C -0.031 175.447 175.510 -0.052 0.000 1.129 101 N CA 0.797 53.814 53.050 -0.055 0.000 0.836 101 N CB 1.079 39.520 38.487 -0.076 0.000 1.040 101 N HN 0.519 nan 8.380 nan 0.000 0.494 102 G N 0.605 109.380 108.800 -0.041 0.000 2.587 102 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.686 102 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.686 102 G C -1.369 173.517 174.900 -0.023 0.000 1.236 102 G CA -0.928 44.153 45.100 -0.032 0.000 0.820 102 G HN 0.164 nan 8.290 nan 0.000 0.645 103 E N 0.607 120.802 120.200 -0.008 0.000 2.179 103 E HA 0.653 5.002 4.350 -0.002 0.000 0.275 103 E C -0.363 176.271 176.600 0.056 0.000 0.945 103 E CA -0.871 55.529 56.400 0.001 0.000 0.792 103 E CB 2.092 31.779 29.700 -0.021 0.000 1.125 103 E HN 0.621 nan 8.360 nan 0.000 0.397 104 H N 0.700 119.729 119.070 -0.069 0.000 3.121 104 H HA 0.167 4.722 4.556 -0.002 0.000 0.337 104 H C -0.171 175.113 175.328 -0.074 0.000 1.198 104 H CA 0.120 56.129 56.048 -0.067 0.000 1.274 104 H CB 1.609 31.328 29.762 -0.071 0.000 1.954 104 H HN 0.570 nan 8.280 nan 0.000 0.531 105 A N 2.940 125.520 122.820 -0.401 0.000 2.042 105 A HA -0.221 4.098 4.320 -0.002 0.000 0.222 105 A C 2.360 179.978 177.584 0.057 0.000 1.167 105 A CA 2.414 54.349 52.037 -0.169 0.000 0.649 105 A CB -0.605 18.247 19.000 -0.246 0.000 0.809 105 A HN 0.632 nan 8.150 nan 0.000 0.457 106 S N 0.235 116.164 115.700 0.382 0.000 2.400 106 S HA -0.192 4.277 4.470 -0.002 0.000 0.232 106 S C 1.827 176.427 174.600 -0.001 0.000 1.025 106 S CA 1.487 59.770 58.200 0.139 0.000 0.993 106 S CB -0.646 62.561 63.200 0.011 0.000 0.808 106 S HN 0.712 nan 8.310 nan 0.000 0.478 107 N N 1.459 120.159 118.700 -0.001 0.000 2.289 107 N HA -0.017 4.722 4.740 -0.002 0.000 0.184 107 N C 1.688 177.143 175.510 -0.090 0.000 1.016 107 N CA 1.031 54.040 53.050 -0.069 0.000 0.872 107 N CB -0.477 37.974 38.487 -0.061 0.000 0.973 107 N HN 0.458 nan 8.380 nan 0.000 0.433 108 L N 0.506 121.680 121.223 -0.082 0.000 2.093 108 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 108 L C 2.562 179.353 176.870 -0.130 0.000 1.085 108 L CA 1.047 55.822 54.840 -0.108 0.000 0.755 108 L CB -1.076 40.916 42.059 -0.112 0.000 0.904 108 L HN 0.150 nan 8.230 nan 0.000 0.435 109 G N 0.486 109.219 108.800 -0.113 0.000 2.631 109 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.219 109 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.219 109 G C 1.746 176.561 174.900 -0.142 0.000 1.214 109 G CA 1.298 46.325 45.100 -0.121 0.000 0.785 109 G HN 0.483 nan 8.290 nan 0.000 0.596 110 A N 0.433 123.173 122.820 -0.133 0.000 1.940 110 A HA -0.011 4.308 4.320 -0.002 0.000 0.219 110 A C 2.475 179.978 177.584 -0.135 0.000 1.176 110 A CA 1.605 53.561 52.037 -0.134 0.000 0.631 110 A CB -0.371 18.530 19.000 -0.165 0.000 0.814 110 A HN 0.457 nan 8.150 nan 0.000 0.446 111 I N -0.466 120.018 120.570 -0.144 0.000 2.179 111 I HA -0.257 3.912 4.170 -0.002 0.000 0.242 111 I C 2.306 178.313 176.117 -0.183 0.000 1.088 111 I CA 1.352 62.579 61.300 -0.120 0.000 1.357 111 I CB -0.360 37.571 38.000 -0.115 0.000 1.051 111 I HN 0.310 nan 8.210 nan 0.000 0.409 112 I N 0.880 121.277 120.570 -0.288 0.000 2.226 112 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 112 I C 2.817 178.478 176.117 -0.760 0.000 1.100 112 I CA 1.341 62.319 61.300 -0.538 0.000 1.374 112 I CB -0.500 37.183 38.000 -0.529 0.000 1.057 112 I HN 0.179 nan 8.210 nan 0.000 0.413 113 A N 0.075 122.617 122.820 -0.463 0.000 1.933 113 A HA -0.298 4.021 4.320 -0.002 0.000 0.218 113 A C 2.176 179.573 177.584 -0.311 0.000 1.175 113 A CA 2.050 53.871 52.037 -0.360 0.000 0.628 113 A CB -0.912 18.032 19.000 -0.093 0.000 0.814 113 A HN 0.530 nan 8.150 nan 0.000 0.444 114 H N -0.067 118.824 119.070 -0.298 0.000 2.321 114 H HA -0.041 4.514 4.556 -0.002 0.000 0.300 114 H C 2.222 177.418 175.328 -0.219 0.000 1.087 114 H CA 2.079 57.998 56.048 -0.216 0.000 1.319 114 H CB -0.159 29.503 29.762 -0.168 0.000 1.379 114 H HN 0.445 nan 8.280 nan 0.000 0.501 115 R N -0.481 119.788 120.500 -0.385 0.000 2.080 115 R HA -0.138 4.201 4.340 -0.002 0.000 0.236 115 R C 2.562 178.730 176.300 -0.219 0.000 1.137 115 R CA 1.794 57.694 56.100 -0.333 0.000 0.943 115 R CB -0.679 29.495 30.300 -0.210 0.000 0.846 115 R HN 0.380 nan 8.270 nan 0.000 0.431 116 F N 0.370 120.005 119.950 -0.526 0.000 2.154 116 F HA -0.289 4.237 4.527 -0.002 0.000 0.301 116 F C 2.928 178.299 175.800 -0.715 0.000 1.087 116 F CA 0.659 58.207 58.000 -0.754 0.000 1.274 116 F CB -0.281 37.869 39.000 -1.416 0.000 1.009 116 F HN 0.189 nan 8.300 nan 0.000 0.485 117 S N 0.464 115.902 115.700 -0.436 0.000 2.348 117 S HA -0.190 4.279 4.470 -0.002 0.000 0.221 117 S C 2.002 176.529 174.600 -0.122 0.000 1.033 117 S CA 1.606 59.710 58.200 -0.160 0.000 1.010 117 S CB -0.551 62.590 63.200 -0.099 0.000 0.891 117 S HN 0.380 nan 8.310 nan 0.000 0.442 118 S N 0.043 115.590 115.700 -0.255 0.000 2.660 118 S HA 0.184 4.653 4.470 -0.002 0.000 0.228 118 S C 1.024 175.557 174.600 -0.112 0.000 0.966 118 S CA 0.350 58.429 58.200 -0.202 0.000 0.940 118 S CB -0.320 62.677 63.200 -0.339 0.000 0.773 118 S HN 0.670 nan 8.310 nan 0.000 0.535 119 E N 0.415 120.566 120.200 -0.083 0.000 2.453 119 E HA 0.040 4.389 4.350 -0.002 0.000 0.211 119 E C 1.411 178.012 176.600 0.002 0.000 0.897 119 E CA 0.916 57.291 56.400 -0.041 0.000 1.063 119 E CB 0.682 30.354 29.700 -0.047 0.000 1.080 119 E HN 0.773 nan 8.360 nan 0.000 0.512 120 T N -3.790 110.788 114.554 0.040 0.000 2.975 120 T HA 0.280 4.629 4.350 -0.002 0.000 0.261 120 T C 1.454 176.219 174.700 0.109 0.000 0.984 120 T CA 0.350 62.513 62.100 0.105 0.000 0.911 120 T CB 1.005 70.006 68.868 0.223 0.000 1.127 120 T HN 0.153 nan 8.240 nan 0.000 0.514 121 G N 1.186 110.037 108.800 0.086 0.000 2.160 121 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.244 121 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.244 121 G C -0.085 174.886 174.900 0.118 0.000 1.022 121 G CA 0.066 45.212 45.100 0.077 0.000 0.741 121 G HN 0.754 nan 8.290 nan 0.000 0.508 122 V N 0.647 120.680 119.914 0.198 0.000 2.547 122 V HA 0.518 4.637 4.120 -0.002 0.000 0.299 122 V C -1.616 174.614 176.094 0.228 0.000 1.040 122 V CA -1.886 60.562 62.300 0.246 0.000 0.913 122 V CB 1.953 33.999 31.823 0.372 0.000 0.992 122 V HN 0.087 nan 8.190 nan 0.000 0.449 123 P HA 0.204 nan 4.420 nan 0.000 0.265 123 P C -0.932 176.317 177.300 -0.084 0.000 1.187 123 P CA 0.228 63.278 63.100 -0.083 0.000 0.766 123 P CB 0.480 32.115 31.700 -0.108 0.000 0.820 124 A N 3.254 125.897 122.820 -0.295 0.000 2.319 124 A HA 0.655 4.974 4.320 -0.002 0.000 0.310 124 A C -1.369 176.014 177.584 -0.335 0.000 1.152 124 A CA -0.382 51.583 52.037 -0.120 0.000 0.783 124 A CB 0.404 19.404 19.000 0.000 0.000 1.184 124 A HN 0.445 nan 8.150 nan 0.000 0.474 125 Y N 0.535 120.893 120.300 0.097 0.000 2.659 125 Y HA 0.692 5.241 4.550 -0.002 0.000 0.333 125 Y C 0.302 176.218 175.900 0.026 0.000 1.064 125 Y CA -0.979 57.157 58.100 0.059 0.000 1.141 125 Y CB 2.264 40.749 38.460 0.042 0.000 1.316 125 Y HN 0.721 nan 8.280 nan 0.000 0.509 126 V N -1.155 118.888 119.914 0.216 0.000 2.888 126 V HA 0.842 4.961 4.120 -0.002 0.000 0.309 126 V C -1.409 174.743 176.094 0.096 0.000 1.114 126 V CA -0.949 61.398 62.300 0.078 0.000 0.940 126 V CB 1.161 32.967 31.823 -0.028 0.000 1.021 126 V HN 0.510 nan 8.190 nan 0.000 0.426 127 V N 2.229 122.157 119.914 0.023 0.000 2.628 127 V HA 0.490 4.609 4.120 -0.002 0.000 0.306 127 V C -0.171 175.903 176.094 -0.034 0.000 1.045 127 V CA -0.529 61.780 62.300 0.015 0.000 0.905 127 V CB 1.481 33.286 31.823 -0.030 0.000 0.997 127 V HN 1.064 nan 8.190 nan 0.000 0.436 128 D N 3.039 123.437 120.400 -0.003 0.000 3.126 128 D HA -0.139 4.500 4.640 -0.002 0.000 0.197 128 D C -2.311 173.885 176.300 -0.173 0.000 1.254 128 D CA 0.357 54.316 54.000 -0.067 0.000 0.785 128 D CB -0.535 40.210 40.800 -0.092 0.000 0.861 128 D HN 0.350 nan 8.370 nan 0.000 0.392 129 P HA -0.079 nan 4.420 nan 0.000 0.269 129 P C 1.233 178.351 177.300 -0.302 0.000 1.211 129 P CA -0.375 62.572 63.100 -0.256 0.000 0.781 129 P CB 0.762 32.283 31.700 -0.299 0.000 0.877 130 V N 2.724 122.450 119.914 -0.313 0.000 2.720 130 V HA -0.133 3.986 4.120 -0.002 0.000 0.256 130 V C 1.462 177.379 176.094 -0.294 0.000 1.082 130 V CA 2.209 64.291 62.300 -0.363 0.000 1.101 130 V CB -0.723 30.894 31.823 -0.344 0.000 0.693 130 V HN 0.431 nan 8.190 nan 0.000 0.479 131 V N -1.679 118.088 119.914 -0.245 0.000 3.577 131 V HA 0.319 4.438 4.120 -0.002 0.000 0.294 131 V C 0.997 176.987 176.094 -0.173 0.000 1.317 131 V CA -0.247 61.936 62.300 -0.195 0.000 1.169 131 V CB -0.555 31.132 31.823 -0.226 0.000 1.011 131 V HN 0.119 nan 8.190 nan 0.000 0.426 132 V N 2.457 122.283 119.914 -0.147 0.000 2.694 132 V HA 0.144 4.263 4.120 -0.002 0.000 0.306 132 V C 0.142 176.303 176.094 0.111 0.000 1.054 132 V CA 0.969 63.240 62.300 -0.047 0.000 1.161 132 V CB 0.745 32.560 31.823 -0.013 0.000 0.916 132 V HN 0.684 nan 8.190 nan 0.000 0.490 133 D N 3.810 124.252 120.400 0.069 0.000 2.686 133 D HA 0.347 4.986 4.640 -0.002 0.000 0.249 133 D C -0.107 176.344 176.300 0.253 0.000 1.260 133 D CA -0.405 53.697 54.000 0.170 0.000 0.910 133 D CB 1.816 42.711 40.800 0.159 0.000 1.323 133 D HN 0.690 nan 8.370 nan 0.000 0.561 134 E N 2.921 123.234 120.200 0.188 0.000 2.876 134 E HA 0.186 4.535 4.350 -0.002 0.000 0.208 134 E C 0.415 177.072 176.600 0.096 0.000 0.981 134 E CA -0.237 56.257 56.400 0.156 0.000 1.174 134 E CB 0.923 30.686 29.700 0.105 0.000 1.047 134 E HN 0.423 nan 8.360 nan 0.000 0.477 135 M N 1.033 120.697 119.600 0.107 0.000 2.167 135 M HA 0.115 4.594 4.480 -0.002 0.000 0.300 135 M C 0.503 176.828 176.300 0.042 0.000 1.171 135 M CA 0.475 55.807 55.300 0.054 0.000 1.171 135 M CB 0.476 33.113 32.600 0.061 0.000 1.396 135 M HN -0.108 nan 8.290 nan 0.000 0.466 136 E N 1.397 121.597 120.200 0.000 0.000 2.197 136 E HA 0.094 4.443 4.350 -0.002 0.000 0.281 136 E C 0.144 176.702 176.600 -0.069 0.000 0.995 136 E CA -0.192 56.192 56.400 -0.027 0.000 0.808 136 E CB 1.138 30.819 29.700 -0.031 0.000 1.093 136 E HN 0.555 nan 8.360 nan 0.000 0.394 137 D N 2.102 122.429 120.400 -0.122 0.000 2.200 137 D HA -0.256 4.383 4.640 -0.002 0.000 0.192 137 D C 1.616 177.779 176.300 -0.228 0.000 1.008 137 D CA 1.143 54.981 54.000 -0.270 0.000 0.872 137 D CB -0.460 40.157 40.800 -0.304 0.000 0.923 137 D HN 0.279 nan 8.370 nan 0.000 0.447 138 V N 0.425 120.258 119.914 -0.136 0.000 2.453 138 V HA -0.247 3.872 4.120 -0.002 0.000 0.252 138 V C 2.142 178.191 176.094 -0.076 0.000 1.068 138 V CA 2.390 64.631 62.300 -0.097 0.000 1.070 138 V CB -0.729 31.056 31.823 -0.063 0.000 0.664 138 V HN 0.388 nan 8.190 nan 0.000 0.461 139 A N -0.535 122.247 122.820 -0.063 0.000 2.206 139 A HA -0.002 4.317 4.320 -0.002 0.000 0.211 139 A C 2.195 179.769 177.584 -0.016 0.000 1.158 139 A CA 0.928 52.948 52.037 -0.028 0.000 0.761 139 A CB -0.393 18.600 19.000 -0.013 0.000 0.801 139 A HN 0.633 nan 8.150 nan 0.000 0.473 140 R N -0.523 119.938 120.500 -0.064 0.000 2.127 140 R HA 0.077 4.416 4.340 -0.002 0.000 0.217 140 R C 0.067 176.367 176.300 -0.001 0.000 1.074 140 R CA 0.332 56.411 56.100 -0.034 0.000 0.991 140 R CB -0.306 29.893 30.300 -0.169 0.000 0.895 140 R HN 0.308 nan 8.270 nan 0.000 0.450 141 V N 2.393 122.281 119.914 -0.044 0.000 2.540 141 V HA -0.092 4.027 4.120 -0.002 0.000 0.297 141 V C 1.431 177.554 176.094 0.047 0.000 1.024 141 V CA 0.676 62.981 62.300 0.007 0.000 1.105 141 V CB 1.418 33.230 31.823 -0.019 0.000 0.938 141 V HN 0.368 nan 8.190 nan 0.000 0.482 142 S N 2.271 118.026 115.700 0.091 0.000 2.502 142 S HA 0.345 4.814 4.470 -0.002 0.000 0.215 142 S C 1.348 175.992 174.600 0.072 0.000 1.009 142 S CA 0.499 58.755 58.200 0.094 0.000 0.908 142 S CB 0.832 64.118 63.200 0.143 0.000 0.801 142 S HN 1.717 nan 8.310 nan 0.000 0.505 143 G N 0.461 109.309 108.800 0.080 0.000 2.229 143 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.189 143 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.189 143 G C -0.215 174.733 174.900 0.079 0.000 1.000 143 G CA -0.013 45.119 45.100 0.053 0.000 0.663 143 G HN 0.697 nan 8.290 nan 0.000 0.493 144 H N 0.479 119.582 119.070 0.054 0.000 2.924 144 H HA 0.433 4.988 4.556 -0.002 0.000 0.333 144 H C -1.935 173.507 175.328 0.189 0.000 0.979 144 H CA -1.107 55.005 56.048 0.107 0.000 1.326 144 H CB 2.470 32.273 29.762 0.068 0.000 1.600 144 H HN -0.049 nan 8.280 nan 0.000 0.520 145 P HA -0.215 nan 4.420 nan 0.000 0.218 145 P C 1.158 178.634 177.300 0.294 0.000 1.152 145 P CA 1.320 64.562 63.100 0.237 0.000 0.857 145 P CB 0.563 32.344 31.700 0.135 0.000 0.787 146 N N -1.907 117.056 118.700 0.438 0.000 2.135 146 N HA -0.089 4.650 4.740 -0.002 0.000 0.186 146 N C 0.564 176.120 175.510 0.077 0.000 1.027 146 N CA 1.007 54.158 53.050 0.169 0.000 0.849 146 N CB -0.683 37.795 38.487 -0.015 0.000 1.002 146 N HN 0.230 nan 8.380 nan 0.000 0.425 147 Y N 1.240 121.597 120.300 0.095 0.000 2.326 147 Y HA 0.281 4.830 4.550 -0.002 0.000 0.333 147 Y C 0.757 176.736 175.900 0.132 0.000 1.240 147 Y CA -0.130 58.020 58.100 0.084 0.000 1.365 147 Y CB 0.573 39.059 38.460 0.043 0.000 1.289 147 Y HN -0.103 nan 8.280 nan 0.000 0.548 148 Q N 1.504 121.478 119.800 0.288 0.000 2.315 148 Q HA 0.352 4.691 4.340 -0.002 0.000 0.273 148 Q C -0.998 175.135 176.000 0.221 0.000 1.053 148 Q CA -0.907 55.050 55.803 0.258 0.000 0.817 148 Q CB 2.615 31.541 28.738 0.314 0.000 1.326 148 Q HN 0.701 nan 8.270 nan 0.000 0.423 149 R N 1.584 122.194 120.500 0.183 0.000 2.351 149 R HA 0.234 4.573 4.340 -0.002 0.000 0.318 149 R C -0.059 176.338 176.300 0.161 0.000 1.055 149 R CA 0.148 56.338 56.100 0.150 0.000 0.968 149 R CB 0.581 30.948 30.300 0.111 0.000 0.974 149 R HN 0.218 nan 8.270 nan 0.000 0.439 150 K N 1.079 121.563 120.400 0.139 0.000 2.130 150 K HA 0.123 4.442 4.320 -0.002 0.000 0.268 150 K C 0.001 176.661 176.600 0.101 0.000 0.983 150 K CA -0.374 55.989 56.287 0.128 0.000 0.893 150 K CB 1.844 34.399 32.500 0.092 0.000 1.066 150 K HN 0.312 nan 8.250 nan 0.000 0.450 151 S N 3.930 119.695 115.700 0.108 0.000 2.642 151 S HA 0.305 4.774 4.470 -0.002 0.000 0.309 151 S C -0.391 174.310 174.600 0.169 0.000 1.125 151 S CA -0.640 57.627 58.200 0.111 0.000 1.055 151 S CB -0.543 62.729 63.200 0.121 0.000 1.157 151 S HN 0.414 nan 8.310 nan 0.000 0.513 152 I N 7.475 128.146 120.570 0.169 0.000 2.495 152 I HA 0.439 4.608 4.170 -0.002 0.000 0.277 152 I C -0.375 175.854 176.117 0.186 0.000 1.045 152 I CA -0.697 60.675 61.300 0.119 0.000 1.135 152 I CB 0.577 38.579 38.000 0.004 0.000 1.241 152 I HN 0.663 nan 8.210 nan 0.000 0.469 153 F N 1.772 121.632 119.950 -0.149 0.000 2.894 153 F HA 0.533 5.059 4.527 -0.002 0.000 0.332 153 F C -0.465 175.164 175.800 -0.284 0.000 1.192 153 F CA -1.180 56.716 58.000 -0.172 0.000 0.980 153 F CB 0.865 39.861 39.000 -0.006 0.000 1.448 153 F HN 0.103 nan 8.300 nan 0.000 0.514 154 H N 0.928 119.815 119.070 -0.305 0.000 2.768 154 H HA 0.484 5.039 4.556 -0.002 0.000 0.219 154 H C 1.104 176.024 175.328 -0.680 0.000 1.898 154 H CA 0.129 55.869 56.048 -0.513 0.000 1.313 154 H CB 0.142 29.509 29.762 -0.657 0.000 1.701 154 H HN 0.793 nan 8.280 nan 0.000 0.534 155 A N 1.340 123.429 122.820 -1.219 0.000 1.927 155 A HA -0.243 4.076 4.320 -0.002 0.000 0.220 155 A C 2.195 179.561 177.584 -0.363 0.000 1.185 155 A CA 1.663 53.059 52.037 -1.069 0.000 0.639 155 A CB -0.483 17.940 19.000 -0.963 0.000 0.820 155 A HN 0.537 nan 8.150 nan 0.000 0.451 156 L N 0.553 121.595 121.223 -0.302 0.000 1.944 156 L HA -0.252 4.087 4.340 -0.002 0.000 0.218 156 L C 2.145 178.952 176.870 -0.105 0.000 1.075 156 L CA 2.765 57.505 54.840 -0.168 0.000 0.767 156 L CB -1.051 40.918 42.059 -0.150 0.000 0.890 156 L HN 0.620 nan 8.230 nan 0.000 0.434 157 N N -1.810 116.837 118.700 -0.087 0.000 2.069 157 N HA -0.237 4.502 4.740 -0.002 0.000 0.191 157 N C 1.828 177.347 175.510 0.015 0.000 1.031 157 N CA 1.083 54.125 53.050 -0.013 0.000 0.852 157 N CB -0.015 38.497 38.487 0.042 0.000 1.018 157 N HN 0.475 nan 8.380 nan 0.000 0.423 158 Q N 0.856 120.692 119.800 0.059 0.000 2.029 158 Q HA -0.201 4.138 4.340 -0.002 0.000 0.209 158 Q C 1.994 178.079 176.000 0.141 0.000 0.999 158 Q CA 1.399 57.318 55.803 0.193 0.000 0.857 158 Q CB -0.337 28.668 28.738 0.446 0.000 0.926 158 Q HN 0.354 nan 8.270 nan 0.000 0.415 159 K N -0.023 120.421 120.400 0.073 0.000 2.103 159 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 159 K C 2.172 178.643 176.600 -0.216 0.000 1.048 159 K CA 1.349 57.587 56.287 -0.082 0.000 0.930 159 K CB -0.611 31.850 32.500 -0.066 0.000 0.716 159 K HN 0.289 nan 8.250 nan 0.000 0.444 160 T N 1.645 116.121 114.554 -0.131 0.000 2.668 160 T HA -0.115 4.234 4.350 -0.002 0.000 0.262 160 T C 2.115 176.720 174.700 -0.158 0.000 1.045 160 T CA 1.983 64.005 62.100 -0.130 0.000 1.152 160 T CB -0.520 68.307 68.868 -0.068 0.000 0.864 160 T HN 0.175 nan 8.240 nan 0.000 0.419 161 V N 1.310 121.132 119.914 -0.153 0.000 2.392 161 V HA -0.073 4.046 4.120 -0.002 0.000 0.249 161 V C 2.692 178.533 176.094 -0.421 0.000 1.059 161 V CA 1.532 63.656 62.300 -0.293 0.000 1.051 161 V CB -1.692 29.947 31.823 -0.307 0.000 0.658 161 V HN 0.453 nan 8.190 nan 0.000 0.455 162 A N 0.880 123.508 122.820 -0.320 0.000 1.883 162 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 162 A C 2.329 179.728 177.584 -0.308 0.000 1.186 162 A CA 2.288 54.143 52.037 -0.302 0.000 0.624 162 A CB -0.601 18.282 19.000 -0.194 0.000 0.822 162 A HN 0.635 nan 8.150 nan 0.000 0.444 163 K N -0.318 119.834 120.400 -0.413 0.000 2.211 163 K HA -0.097 4.222 4.320 -0.002 0.000 0.203 163 K C 1.801 178.321 176.600 -0.132 0.000 1.050 163 K CA 1.351 57.473 56.287 -0.276 0.000 0.945 163 K CB -0.111 32.218 32.500 -0.284 0.000 0.732 163 K HN 0.625 nan 8.250 nan 0.000 0.451 164 E N 0.467 120.581 120.200 -0.144 0.000 2.208 164 E HA -0.105 4.244 4.350 -0.002 0.000 0.193 164 E C 1.947 178.528 176.600 -0.032 0.000 0.988 164 E CA 0.738 57.117 56.400 -0.035 0.000 0.828 164 E CB 0.128 29.870 29.700 0.070 0.000 0.763 164 E HN 0.041 nan 8.360 nan 0.000 0.478 165 V N 1.489 121.280 119.914 -0.206 0.000 2.307 165 V HA -0.226 3.893 4.120 -0.002 0.000 0.245 165 V C 2.363 178.387 176.094 -0.116 0.000 1.045 165 V CA 1.840 64.011 62.300 -0.214 0.000 1.024 165 V CB -0.618 30.975 31.823 -0.383 0.000 0.651 165 V HN 0.285 nan 8.190 nan 0.000 0.449 166 A N 0.175 122.963 122.820 -0.054 0.000 1.898 166 A HA -0.239 4.080 4.320 -0.002 0.000 0.216 166 A C 2.418 180.011 177.584 0.015 0.000 1.181 166 A CA 1.995 54.043 52.037 0.018 0.000 0.620 166 A CB -0.580 18.481 19.000 0.101 0.000 0.819 166 A HN 0.475 nan 8.150 nan 0.000 0.442 167 R N -0.692 119.814 120.500 0.009 0.000 2.083 167 R HA -0.152 4.187 4.340 -0.002 0.000 0.237 167 R C 2.224 178.534 176.300 0.017 0.000 1.137 167 R CA 1.936 58.045 56.100 0.016 0.000 0.951 167 R CB -0.395 29.913 30.300 0.014 0.000 0.851 167 R HN 0.556 nan 8.270 nan 0.000 0.434 168 M N 0.065 119.676 119.600 0.020 0.000 2.426 168 M HA -0.147 4.331 4.480 -0.002 0.000 0.261 168 M C 0.526 176.826 176.300 -0.000 0.000 1.068 168 M CA 1.603 56.914 55.300 0.019 0.000 1.066 168 M CB 0.208 32.837 32.600 0.049 0.000 1.399 168 M HN 0.240 nan 8.290 nan 0.000 0.449 169 M N -0.006 119.591 119.600 -0.004 0.000 2.692 169 M HA 0.219 4.698 4.480 -0.002 0.000 0.372 169 M C -0.454 175.862 176.300 0.028 0.000 1.192 169 M CA -0.254 55.051 55.300 0.009 0.000 0.928 169 M CB 0.060 32.662 32.600 0.004 0.000 1.366 169 M HN 0.129 nan 8.290 nan 0.000 0.517 170 N N 1.968 120.682 118.700 0.024 0.000 2.714 170 N HA -0.187 4.552 4.740 -0.002 0.000 0.252 170 N C -1.058 174.473 175.510 0.035 0.000 1.014 170 N CA 1.139 54.205 53.050 0.028 0.000 0.735 170 N CB -0.938 37.565 38.487 0.026 0.000 0.924 170 N HN 0.512 nan 8.380 nan 0.000 0.540 171 K N -0.121 120.303 120.400 0.041 0.000 2.409 171 K HA 0.534 4.853 4.320 -0.002 0.000 0.252 171 K C -0.226 176.410 176.600 0.060 0.000 1.036 171 K CA -0.900 55.418 56.287 0.051 0.000 0.871 171 K CB 1.956 34.495 32.500 0.066 0.000 1.374 171 K HN -0.002 nan 8.250 nan 0.000 0.459 172 R N 0.827 121.366 120.500 0.065 0.000 2.460 172 R HA 0.143 4.482 4.340 -0.002 0.000 0.303 172 R C 0.450 176.823 176.300 0.122 0.000 0.968 172 R CA -0.468 55.682 56.100 0.083 0.000 0.889 172 R CB 0.663 30.996 30.300 0.055 0.000 1.123 172 R HN 0.634 nan 8.270 nan 0.000 0.455 173 Y N 2.635 122.946 120.300 0.019 0.000 2.241 173 Y HA -0.240 4.309 4.550 -0.002 0.000 0.286 173 Y C 1.090 177.014 175.900 0.041 0.000 1.166 173 Y CA 1.988 60.106 58.100 0.029 0.000 1.203 173 Y CB 0.194 38.672 38.460 0.030 0.000 0.977 173 Y HN 0.608 nan 8.280 nan 0.000 0.529 174 E N 0.416 120.557 120.200 -0.098 0.000 2.274 174 E HA -0.144 4.205 4.350 -0.002 0.000 0.194 174 E C 1.073 177.601 176.600 -0.120 0.000 0.996 174 E CA 1.330 57.620 56.400 -0.183 0.000 0.840 174 E CB -0.287 29.370 29.700 -0.071 0.000 0.772 174 E HN 0.819 nan 8.360 nan 0.000 0.491 175 E N 0.052 120.221 120.200 -0.052 0.000 2.511 175 E HA 0.261 4.610 4.350 -0.002 0.000 0.214 175 E C -0.190 176.407 176.600 -0.005 0.000 1.062 175 E CA -0.107 56.278 56.400 -0.024 0.000 1.213 175 E CB 0.114 29.815 29.700 0.002 0.000 1.214 175 E HN 0.053 nan 8.360 nan 0.000 0.441 176 M N 0.858 120.444 119.600 -0.023 0.000 2.531 176 M HA 0.385 4.864 4.480 -0.002 0.000 0.286 176 M C -1.332 174.972 176.300 0.006 0.000 1.232 176 M CA -0.938 54.377 55.300 0.025 0.000 0.877 176 M CB 2.449 35.106 32.600 0.094 0.000 1.726 176 M HN -0.045 nan 8.290 nan 0.000 0.463 177 N N 2.700 121.419 118.700 0.030 0.000 2.407 177 N HA 0.762 5.501 4.740 -0.002 0.000 0.277 177 N C -1.633 173.905 175.510 0.047 0.000 0.995 177 N CA -0.237 52.829 53.050 0.026 0.000 0.903 177 N CB 1.819 40.306 38.487 0.000 0.000 1.218 177 N HN 0.529 nan 8.380 nan 0.000 0.487 178 L N 0.647 121.903 121.223 0.054 0.000 2.376 178 L HA 0.636 4.975 4.340 -0.002 0.000 0.258 178 L C -0.603 176.241 176.870 -0.043 0.000 1.013 178 L CA -1.157 53.684 54.840 0.001 0.000 0.822 178 L CB 2.466 44.492 42.059 -0.056 0.000 1.388 178 L HN 0.029 nan 8.230 nan 0.000 0.413 179 V N 2.478 122.356 119.914 -0.060 0.000 2.325 179 V HA 0.347 4.466 4.120 -0.002 0.000 0.280 179 V C -0.235 175.809 176.094 -0.083 0.000 1.016 179 V CA -0.542 61.732 62.300 -0.043 0.000 0.818 179 V CB 1.707 33.514 31.823 -0.027 0.000 1.019 179 V HN 0.400 nan 8.190 nan 0.000 0.434 180 V N 3.723 123.559 119.914 -0.130 0.000 2.472 180 V HA 0.804 4.923 4.120 -0.002 0.000 0.290 180 V C 0.460 176.561 176.094 0.010 0.000 1.037 180 V CA -0.390 61.843 62.300 -0.112 0.000 0.908 180 V CB 1.759 33.452 31.823 -0.217 0.000 0.985 180 V HN 0.900 nan 8.190 nan 0.000 0.454 181 A N 3.042 125.864 122.820 0.003 0.000 2.363 181 A HA 0.552 4.871 4.320 -0.002 0.000 0.296 181 A C -0.677 176.906 177.584 -0.001 0.000 1.237 181 A CA -0.503 51.547 52.037 0.021 0.000 0.773 181 A CB 0.045 19.044 19.000 -0.002 0.000 1.153 181 A HN 1.003 nan 8.150 nan 0.000 0.473 182 H N 2.930 121.956 119.070 -0.072 0.000 2.723 182 H HA 0.553 5.108 4.556 -0.002 0.000 0.294 182 H C -0.264 174.931 175.328 -0.221 0.000 1.079 182 H CA 0.051 55.984 56.048 -0.191 0.000 1.411 182 H CB 0.370 29.920 29.762 -0.353 0.000 1.439 182 H HN 0.573 nan 8.280 nan 0.000 0.474 183 M N 5.806 125.154 119.600 -0.420 0.000 2.060 183 M HA 0.362 4.841 4.480 -0.002 0.000 0.342 183 M C 0.223 176.364 176.300 -0.266 0.000 1.031 183 M CA -0.246 54.903 55.300 -0.252 0.000 0.981 183 M CB 1.536 34.034 32.600 -0.171 0.000 1.376 183 M HN 0.788 nan 8.290 nan 0.000 0.397 184 G N 0.834 109.557 108.800 -0.128 0.000 3.107 184 G HA2 0.533 4.492 3.960 -0.002 0.000 0.233 184 G HA3 0.533 4.492 3.960 -0.002 0.000 0.233 184 G C 0.625 175.572 174.900 0.078 0.000 1.168 184 G CA -0.090 44.999 45.100 -0.018 0.000 0.801 184 G HN 0.584 nan 8.290 nan 0.000 0.605 185 G N -0.424 108.452 108.800 0.127 0.000 2.469 185 G HA2 0.322 4.281 3.960 -0.002 0.000 0.220 185 G HA3 0.322 4.281 3.960 -0.002 0.000 0.220 185 G C 0.842 175.826 174.900 0.140 0.000 1.136 185 G CA 1.515 46.691 45.100 0.126 0.000 0.759 185 G HN 1.072 nan 8.290 nan 0.000 0.562 186 G N -0.969 107.960 108.800 0.216 0.000 2.448 186 G HA2 0.594 4.553 3.960 -0.002 0.000 0.324 186 G HA3 0.594 4.553 3.960 -0.002 0.000 0.324 186 G C -1.227 173.838 174.900 0.275 0.000 1.203 186 G CA -0.797 44.444 45.100 0.235 0.000 0.954 186 G HN 0.156 nan 8.290 nan 0.000 0.480 187 I N 1.254 121.929 120.570 0.174 0.000 2.465 187 I HA 0.482 4.651 4.170 -0.002 0.000 0.291 187 I C -0.192 176.002 176.117 0.127 0.000 1.014 187 I CA -0.769 60.587 61.300 0.093 0.000 1.093 187 I CB 2.410 40.367 38.000 -0.071 0.000 1.267 187 I HN 0.551 nan 8.210 nan 0.000 0.431 188 S N 6.645 122.449 115.700 0.173 0.000 2.619 188 S HA 0.692 5.160 4.470 -0.002 0.000 0.280 188 S C -0.980 173.703 174.600 0.138 0.000 1.150 188 S CA -0.706 57.611 58.200 0.195 0.000 0.978 188 S CB 1.361 64.831 63.200 0.451 0.000 1.041 188 S HN 0.465 nan 8.310 nan 0.000 0.485 189 I N 2.821 123.430 120.570 0.066 0.000 2.389 189 I HA 0.716 4.885 4.170 -0.002 0.000 0.288 189 I C 0.140 176.300 176.117 0.072 0.000 0.999 189 I CA -0.626 60.723 61.300 0.081 0.000 1.129 189 I CB 1.643 39.699 38.000 0.094 0.000 1.288 189 I HN 0.930 nan 8.210 nan 0.000 0.444 190 A N 4.864 127.738 122.820 0.089 0.000 2.413 190 A HA 0.933 5.252 4.320 -0.002 0.000 0.307 190 A C -0.770 176.918 177.584 0.173 0.000 1.087 190 A CA -0.697 51.377 52.037 0.061 0.000 0.750 190 A CB 1.680 20.666 19.000 -0.024 0.000 1.296 190 A HN 0.737 nan 8.150 nan 0.000 0.423 191 A N 1.506 124.406 122.820 0.133 0.000 2.256 191 A HA 0.603 4.922 4.320 -0.002 0.000 0.317 191 A C -0.499 177.212 177.584 0.212 0.000 1.318 191 A CA -0.422 51.703 52.037 0.147 0.000 0.894 191 A CB -0.158 18.874 19.000 0.054 0.000 1.165 191 A HN 0.851 nan 8.150 nan 0.000 0.525 192 H N 2.540 121.618 119.070 0.013 0.000 2.640 192 H HA 0.267 4.822 4.556 -0.002 0.000 0.297 192 H C -0.092 175.218 175.328 -0.031 0.000 1.073 192 H CA -0.419 55.641 56.048 0.020 0.000 1.305 192 H CB 1.255 31.089 29.762 0.121 0.000 1.404 192 H HN 0.621 nan 8.280 nan 0.000 0.459 193 R N 3.941 124.461 120.500 0.033 0.000 2.275 193 R HA 0.050 4.389 4.340 -0.002 0.000 0.326 193 R C -0.415 175.836 176.300 -0.082 0.000 0.973 193 R CA -0.646 55.442 56.100 -0.019 0.000 0.854 193 R CB 0.116 30.405 30.300 -0.019 0.000 1.156 193 R HN 0.665 nan 8.270 nan 0.000 0.487 194 K N 2.767 123.099 120.400 -0.113 0.000 3.257 194 K HA -0.193 4.126 4.320 -0.002 0.000 0.270 194 K C 0.438 176.856 176.600 -0.303 0.000 0.984 194 K CA 1.067 57.253 56.287 -0.167 0.000 0.739 194 K CB -1.771 30.671 32.500 -0.098 0.000 1.351 194 K HN 1.155 nan 8.250 nan 0.000 0.463 195 G N -0.031 108.402 108.800 -0.612 0.000 2.153 195 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.252 195 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.252 195 G C -0.018 174.659 174.900 -0.373 0.000 0.994 195 G CA 0.731 45.194 45.100 -1.063 0.000 0.698 195 G HN 0.545 nan 8.290 nan 0.000 0.521 196 R N -0.114 120.264 120.500 -0.203 0.000 2.483 196 R HA 0.484 4.823 4.340 -0.002 0.000 0.303 196 R C -0.011 176.226 176.300 -0.104 0.000 0.987 196 R CA -0.761 55.290 56.100 -0.082 0.000 0.881 196 R CB 1.454 31.725 30.300 -0.050 0.000 1.177 196 R HN 0.116 nan 8.270 nan 0.000 0.451 197 V N 7.926 127.751 119.914 -0.148 0.000 2.180 197 V HA -0.017 4.102 4.120 -0.002 0.000 0.238 197 V C 1.847 177.858 176.094 -0.137 0.000 1.337 197 V CA 0.291 62.438 62.300 -0.256 0.000 1.338 197 V CB -0.797 30.803 31.823 -0.373 0.000 1.431 197 V HN 0.758 nan 8.190 nan 0.000 0.498 198 I N -1.611 118.911 120.570 -0.079 0.000 2.850 198 I HA 0.066 4.235 4.170 -0.002 0.000 0.266 198 I C 0.554 176.644 176.117 -0.046 0.000 1.257 198 I CA 1.099 62.374 61.300 -0.042 0.000 1.465 198 I CB 0.052 38.036 38.000 -0.027 0.000 1.091 198 I HN 0.475 nan 8.210 nan 0.000 0.467 199 D N -0.336 120.017 120.400 -0.079 0.000 2.706 199 D HA 0.553 5.192 4.640 -0.002 0.000 0.227 199 D C -1.497 174.731 176.300 -0.121 0.000 1.233 199 D CA -0.175 53.785 54.000 -0.068 0.000 0.768 199 D CB 2.809 43.596 40.800 -0.022 0.000 1.490 199 D HN -0.054 nan 8.370 nan 0.000 0.458 200 V N 2.111 121.958 119.914 -0.111 0.000 3.279 200 V HA 0.413 4.532 4.120 -0.002 0.000 0.281 200 V C -1.452 174.620 176.094 -0.037 0.000 1.601 200 V CA -0.752 61.466 62.300 -0.136 0.000 1.044 200 V CB 2.050 33.603 31.823 -0.449 0.000 1.205 200 V HN 0.769 nan 8.190 nan 0.000 0.464 201 N N 2.845 121.549 118.700 0.007 0.000 2.413 201 N HA 0.195 4.934 4.740 -0.002 0.000 0.266 201 N C -0.508 175.023 175.510 0.034 0.000 1.238 201 N CA -0.502 52.572 53.050 0.040 0.000 0.972 201 N CB 0.599 39.083 38.487 -0.005 0.000 1.210 201 N HN 0.712 nan 8.380 nan 0.000 0.547 202 N N -0.217 118.508 118.700 0.042 0.000 2.521 202 N HA 0.169 4.908 4.740 -0.002 0.000 0.236 202 N C 0.070 175.590 175.510 0.018 0.000 1.067 202 N CA -0.315 52.760 53.050 0.042 0.000 0.939 202 N CB 0.557 39.076 38.487 0.053 0.000 1.201 202 N HN 0.645 nan 8.380 nan 0.000 0.511 203 A N 3.760 126.590 122.820 0.018 0.000 2.259 203 A HA 0.001 4.320 4.320 -0.002 0.000 0.212 203 A C 1.490 179.062 177.584 -0.019 0.000 1.178 203 A CA 0.760 52.798 52.037 0.002 0.000 0.734 203 A CB -0.051 18.951 19.000 0.003 0.000 0.774 203 A HN 0.730 nan 8.150 nan 0.000 0.481 204 L N -2.203 119.010 121.223 -0.017 0.000 2.638 204 L HA 0.133 4.472 4.340 -0.002 0.000 0.195 204 L C 0.464 177.339 176.870 0.007 0.000 1.065 204 L CA 0.034 54.864 54.840 -0.016 0.000 0.859 204 L CB -0.086 41.948 42.059 -0.041 0.000 1.269 204 L HN 0.075 nan 8.230 nan 0.000 0.484 205 D N 2.099 122.509 120.400 0.017 0.000 2.490 205 D HA 0.077 4.716 4.640 -0.002 0.000 0.255 205 D C 0.733 177.059 176.300 0.043 0.000 1.248 205 D CA 0.782 54.803 54.000 0.034 0.000 0.887 205 D CB -0.336 40.494 40.800 0.049 0.000 0.978 205 D HN 0.425 nan 8.370 nan 0.000 0.491 206 G N 2.489 111.310 108.800 0.035 0.000 2.381 206 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.281 206 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.281 206 G C -0.524 174.403 174.900 0.045 0.000 0.984 206 G CA 0.153 45.277 45.100 0.041 0.000 1.339 206 G HN 0.418 nan 8.290 nan 0.000 0.485 207 D N 0.128 120.540 120.400 0.020 0.000 2.890 207 D HA 0.714 5.353 4.640 -0.002 0.000 0.233 207 D C 0.518 176.764 176.300 -0.091 0.000 1.306 207 D CA 1.387 55.405 54.000 0.031 0.000 0.929 207 D CB 1.042 41.881 40.800 0.066 0.000 1.512 207 D HN 1.591 nan 8.370 nan 0.000 0.568 208 G N 2.827 111.528 108.800 -0.166 0.000 2.362 208 G HA2 0.034 3.993 3.960 -0.002 0.000 0.517 208 G HA3 0.034 3.993 3.960 -0.002 0.000 0.517 208 G C -2.838 171.343 174.900 -1.199 0.000 1.256 208 G CA -0.545 43.992 45.100 -0.940 0.000 1.027 208 G HN 0.506 nan 8.290 nan 0.000 0.491 209 P HA 0.460 nan 4.420 nan 0.000 0.272 209 P C -0.158 176.949 177.300 -0.321 0.000 1.230 209 P CA -0.263 62.376 63.100 -0.769 0.000 0.788 209 P CB 0.343 31.673 31.700 -0.616 0.000 0.949 210 F N -0.237 119.637 119.950 -0.127 0.000 2.456 210 F HA 0.427 4.953 4.527 -0.002 0.000 0.358 210 F C 0.818 176.592 175.800 -0.043 0.000 1.095 210 F CA -0.688 57.280 58.000 -0.054 0.000 1.216 210 F CB -0.424 38.579 39.000 0.005 0.000 1.125 210 F HN 0.309 nan 8.300 nan 0.000 0.549 211 T N 0.958 115.578 114.554 0.110 0.000 2.814 211 T HA 0.394 4.743 4.350 -0.002 0.000 0.284 211 T C -1.997 172.817 174.700 0.190 0.000 0.998 211 T CA -1.844 60.292 62.100 0.060 0.000 0.935 211 T CB 1.113 70.022 68.868 0.068 0.000 1.167 211 T HN 0.431 nan 8.240 nan 0.000 0.545 212 P HA 0.056 nan 4.420 nan 0.000 0.230 212 P C 0.544 177.954 177.300 0.184 0.000 1.158 212 P CA 0.791 64.004 63.100 0.188 0.000 0.769 212 P CB -0.079 31.709 31.700 0.147 0.000 0.807 213 E N -2.433 117.865 120.200 0.164 0.000 2.945 213 E HA 0.248 4.596 4.350 -0.002 0.000 0.196 213 E C 0.026 176.706 176.600 0.133 0.000 0.965 213 E CA -0.455 56.030 56.400 0.140 0.000 1.270 213 E CB 0.493 30.259 29.700 0.110 0.000 1.045 213 E HN 0.034 nan 8.360 nan 0.000 0.474 214 R N 0.280 120.877 120.500 0.162 0.000 2.698 214 R HA 0.271 4.610 4.340 -0.002 0.000 0.275 214 R C 0.413 176.828 176.300 0.191 0.000 1.001 214 R CA -0.079 56.105 56.100 0.140 0.000 0.896 214 R CB 1.667 32.030 30.300 0.104 0.000 1.218 214 R HN 0.147 nan 8.270 nan 0.000 0.462 215 S N 0.236 116.024 115.700 0.147 0.000 2.527 215 S HA 0.132 4.601 4.470 -0.002 0.000 0.222 215 S C 1.239 175.946 174.600 0.179 0.000 0.985 215 S CA 0.416 58.710 58.200 0.157 0.000 0.921 215 S CB 0.017 63.279 63.200 0.102 0.000 0.772 215 S HN 1.030 nan 8.310 nan 0.000 0.529 216 G N 1.180 110.055 108.800 0.125 0.000 2.565 216 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.295 216 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.295 216 G C -0.070 174.881 174.900 0.084 0.000 1.165 216 G CA 0.331 45.470 45.100 0.065 0.000 0.977 216 G HN 0.718 nan 8.290 nan 0.000 0.546 217 T N 1.340 115.970 114.554 0.126 0.000 2.902 217 T HA 0.697 5.046 4.350 -0.002 0.000 0.283 217 T C 0.003 174.799 174.700 0.161 0.000 1.009 217 T CA -0.103 62.092 62.100 0.159 0.000 1.051 217 T CB 1.325 70.342 68.868 0.248 0.000 0.999 217 T HN 0.662 nan 8.240 nan 0.000 0.474 218 L N 2.418 123.713 121.223 0.120 0.000 2.466 218 L HA 0.456 4.795 4.340 -0.002 0.000 0.258 218 L C -2.453 174.462 176.870 0.075 0.000 0.973 218 L CA -2.395 52.505 54.840 0.100 0.000 0.826 218 L CB 1.918 44.023 42.059 0.078 0.000 1.372 218 L HN 0.424 nan 8.230 nan 0.000 0.409 219 P HA 0.078 nan 4.420 nan 0.000 0.264 219 P C 0.724 178.045 177.300 0.034 0.000 1.179 219 P CA -0.032 63.098 63.100 0.050 0.000 0.763 219 P CB 0.672 32.402 31.700 0.049 0.000 0.806 220 L N 1.421 122.658 121.223 0.023 0.000 1.994 220 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 220 L C 2.200 179.081 176.870 0.019 0.000 1.071 220 L CA 1.808 56.655 54.840 0.010 0.000 0.745 220 L CB -1.257 40.800 42.059 -0.002 0.000 0.892 220 L HN 0.434 nan 8.230 nan 0.000 0.431 221 T N -0.683 113.888 114.554 0.029 0.000 2.737 221 T HA -0.257 4.092 4.350 -0.002 0.000 0.269 221 T C 1.873 176.595 174.700 0.037 0.000 1.040 221 T CA 1.406 63.529 62.100 0.038 0.000 1.142 221 T CB -0.239 68.653 68.868 0.040 0.000 0.861 221 T HN 0.389 nan 8.240 nan 0.000 0.456 222 Q N -0.242 119.578 119.800 0.032 0.000 2.291 222 Q HA 0.027 4.366 4.340 -0.002 0.000 0.205 222 Q C 2.120 178.132 176.000 0.019 0.000 0.970 222 Q CA 0.708 56.529 55.803 0.031 0.000 0.876 222 Q CB -0.137 28.622 28.738 0.035 0.000 0.935 222 Q HN 0.353 nan 8.270 nan 0.000 0.455 223 L N -0.800 120.427 121.223 0.007 0.000 2.185 223 L HA -0.025 4.314 4.340 -0.002 0.000 0.198 223 L C 1.978 178.812 176.870 -0.059 0.000 1.079 223 L CA 1.064 55.892 54.840 -0.020 0.000 0.780 223 L CB -0.429 41.619 42.059 -0.018 0.000 0.955 223 L HN -0.113 nan 8.230 nan 0.000 0.462 224 V N 0.530 120.414 119.914 -0.049 0.000 2.546 224 V HA -0.304 3.815 4.120 -0.002 0.000 0.254 224 V C 2.193 178.271 176.094 -0.028 0.000 1.076 224 V CA 1.995 64.246 62.300 -0.082 0.000 1.087 224 V CB -0.928 30.913 31.823 0.031 0.000 0.674 224 V HN 0.595 nan 8.190 nan 0.000 0.470 225 D N 0.154 120.576 120.400 0.038 0.000 2.106 225 D HA -0.065 4.574 4.640 -0.002 0.000 0.203 225 D C 1.640 177.987 176.300 0.080 0.000 0.977 225 D CA 0.992 55.053 54.000 0.101 0.000 0.844 225 D CB -0.137 40.710 40.800 0.079 0.000 1.002 225 D HN 0.383 nan 8.370 nan 0.000 0.461 226 L N 0.438 121.679 121.223 0.030 0.000 2.693 226 L HA 0.105 4.444 4.340 -0.002 0.000 0.242 226 L C 1.711 178.574 176.870 -0.013 0.000 1.157 226 L CA -0.305 54.551 54.840 0.027 0.000 0.929 226 L CB -0.109 41.962 42.059 0.019 0.000 1.103 226 L HN 0.356 nan 8.230 nan 0.000 0.430 227 C N -0.864 118.373 119.300 -0.104 0.000 2.527 227 C HA 0.047 4.506 4.460 -0.002 0.000 0.280 227 C C 2.356 177.233 174.990 -0.188 0.000 1.353 227 C CA 0.058 58.927 59.018 -0.248 0.000 1.749 227 C CB -0.307 27.137 27.740 -0.494 0.000 2.088 227 C HN 0.505 nan 8.230 nan 0.000 0.508 228 F N 1.168 121.205 119.950 0.146 0.000 2.446 228 F HA 0.278 4.804 4.527 -0.001 0.000 0.292 228 F C 1.564 177.474 175.800 0.183 0.000 1.096 228 F CA 0.446 58.587 58.000 0.234 0.000 1.438 228 F CB -0.546 38.541 39.000 0.145 0.000 1.107 228 F HN -0.048 nan 8.300 nan 0.000 0.546 229 S N 0.248 116.114 115.700 0.276 0.000 2.438 229 S HA 0.586 5.055 4.470 -0.002 0.000 0.293 229 S C 0.570 175.248 174.600 0.129 0.000 1.141 229 S CA -0.042 58.258 58.200 0.168 0.000 1.080 229 S CB 0.677 63.952 63.200 0.125 0.000 0.978 229 S HN 0.647 nan 8.310 nan 0.000 0.479 230 G N 3.531 112.402 108.800 0.118 0.000 2.501 230 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.213 230 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.213 230 G C -1.314 173.662 174.900 0.127 0.000 1.158 230 G CA -0.971 44.186 45.100 0.095 0.000 1.079 230 G HN 0.498 nan 8.290 nan 0.000 0.586 231 K N 1.007 121.467 120.400 0.101 0.000 2.250 231 K HA 0.165 4.484 4.320 -0.002 0.000 0.277 231 K C 0.514 177.205 176.600 0.152 0.000 1.091 231 K CA -0.171 56.181 56.287 0.109 0.000 1.046 231 K CB -0.372 32.164 32.500 0.060 0.000 0.982 231 K HN 0.430 nan 8.250 nan 0.000 0.429 232 F N 2.152 122.127 119.950 0.041 0.000 2.816 232 F HA -0.080 4.447 4.527 0.000 0.000 0.302 232 F C 0.673 176.513 175.800 0.066 0.000 1.178 232 F CA -0.064 57.966 58.000 0.050 0.000 1.421 232 F CB -0.231 38.806 39.000 0.061 0.000 1.114 232 F HN 0.249 nan 8.300 nan 0.000 0.573 233 T N -1.698 112.891 114.554 0.058 0.000 2.695 233 T HA -0.185 4.164 4.350 -0.002 0.000 0.264 233 T C 1.299 175.994 174.700 -0.007 0.000 0.993 233 T CA -0.044 62.076 62.100 0.032 0.000 1.248 233 T CB -0.725 68.167 68.868 0.041 0.000 0.946 233 T HN 0.563 nan 8.240 nan 0.000 0.526 234 Y N 2.373 122.550 120.300 -0.205 0.000 2.256 234 Y HA -0.195 4.354 4.550 -0.002 0.000 0.288 234 Y C 2.029 177.858 175.900 -0.118 0.000 1.155 234 Y CA 0.986 58.956 58.100 -0.217 0.000 1.203 234 Y CB 0.296 38.644 38.460 -0.186 0.000 0.980 234 Y HN 0.635 nan 8.280 nan 0.000 0.530 235 E N -0.096 120.100 120.200 -0.008 0.000 2.110 235 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 235 E C 1.957 178.536 176.600 -0.035 0.000 0.950 235 E CA 0.349 56.695 56.400 -0.091 0.000 0.840 235 E CB -0.603 29.037 29.700 -0.100 0.000 0.809 235 E HN 0.376 nan 8.360 nan 0.000 0.465 236 E N 1.641 121.835 120.200 -0.009 0.000 2.086 236 E HA -0.210 4.139 4.350 -0.002 0.000 0.200 236 E C 2.018 178.618 176.600 0.001 0.000 1.012 236 E CA 1.071 57.471 56.400 -0.000 0.000 0.812 236 E CB -0.251 29.456 29.700 0.012 0.000 0.743 236 E HN 0.191 nan 8.360 nan 0.000 0.453 237 M N 0.260 119.862 119.600 0.002 0.000 2.149 237 M HA -0.220 4.259 4.480 -0.002 0.000 0.261 237 M C 2.066 178.368 176.300 0.003 0.000 1.064 237 M CA 1.844 57.143 55.300 -0.001 0.000 1.102 237 M CB -0.046 32.545 32.600 -0.016 0.000 1.369 237 M HN -0.132 nan 8.290 nan 0.000 0.408 238 K N 0.650 121.051 120.400 0.002 0.000 2.360 238 K HA -0.154 4.165 4.320 -0.002 0.000 0.201 238 K C 1.764 178.365 176.600 0.001 0.000 1.046 238 K CA 1.338 57.625 56.287 -0.001 0.000 0.945 238 K CB -0.148 32.336 32.500 -0.027 0.000 0.750 238 K HN 0.390 nan 8.250 nan 0.000 0.464 239 K N -0.635 119.766 120.400 0.001 0.000 2.323 239 K HA 0.070 4.389 4.320 -0.002 0.000 0.197 239 K C 1.157 177.769 176.600 0.019 0.000 1.043 239 K CA 0.031 56.324 56.287 0.009 0.000 0.997 239 K CB 0.259 32.762 32.500 0.005 0.000 0.807 239 K HN -0.080 nan 8.250 nan 0.000 0.497 240 R N 1.120 121.629 120.500 0.016 0.000 2.339 240 R HA -0.009 4.329 4.340 -0.002 0.000 0.199 240 R C 1.848 178.167 176.300 0.031 0.000 1.018 240 R CA 0.604 56.717 56.100 0.020 0.000 1.036 240 R CB -0.239 30.068 30.300 0.011 0.000 0.899 240 R HN 0.501 nan 8.270 nan 0.000 0.473 241 I N -3.994 116.595 120.570 0.033 0.000 3.132 241 I HA 0.069 4.238 4.170 -0.002 0.000 0.255 241 I C 1.172 177.319 176.117 0.050 0.000 1.118 241 I CA 0.213 61.538 61.300 0.043 0.000 1.463 241 I CB -0.182 37.840 38.000 0.036 0.000 1.356 241 I HN -0.302 nan 8.210 nan 0.000 0.463 242 V N 1.807 121.745 119.914 0.041 0.000 3.415 242 V HA 0.482 4.600 4.120 -0.002 0.000 0.325 242 V C 1.228 177.352 176.094 0.049 0.000 1.313 242 V CA 0.790 63.116 62.300 0.043 0.000 1.228 242 V CB -0.769 31.072 31.823 0.030 0.000 1.131 242 V HN 0.763 nan 8.190 nan 0.000 0.433 243 G N -0.332 108.500 108.800 0.053 0.000 3.855 243 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.212 243 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.212 243 G C 0.465 175.401 174.900 0.061 0.000 1.544 243 G CA -0.192 44.941 45.100 0.056 0.000 0.913 243 G HN 0.287 nan 8.290 nan 0.000 0.691 244 N N 1.814 120.545 118.700 0.052 0.000 2.994 244 N HA 0.434 5.173 4.740 -0.002 0.000 0.306 244 N C 0.051 175.596 175.510 0.059 0.000 1.348 244 N CA 0.555 53.636 53.050 0.051 0.000 1.109 244 N CB 0.322 38.829 38.487 0.033 0.000 1.415 244 N HN 0.442 nan 8.380 nan 0.000 0.529 245 G N -1.844 107.008 108.800 0.088 0.000 2.766 245 G HA2 0.642 4.601 3.960 -0.002 0.000 0.288 245 G HA3 0.642 4.601 3.960 -0.002 0.000 0.288 245 G C 0.068 175.072 174.900 0.174 0.000 1.408 245 G CA -0.041 45.126 45.100 0.111 0.000 0.852 245 G HN 0.382 nan 8.290 nan 0.000 0.487 246 G N -1.144 107.785 108.800 0.215 0.000 2.525 246 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.248 246 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.248 246 G C 1.202 176.286 174.900 0.307 0.000 1.238 246 G CA 0.253 45.513 45.100 0.266 0.000 0.926 246 G HN 1.228 nan 8.290 nan 0.000 0.574 247 L N -0.094 121.309 121.223 0.300 0.000 2.079 247 L HA -0.085 4.254 4.340 -0.002 0.000 0.210 247 L C 3.107 180.119 176.870 0.237 0.000 1.081 247 L CA 1.680 56.677 54.840 0.261 0.000 0.752 247 L CB -0.725 41.480 42.059 0.244 0.000 0.896 247 L HN 0.464 nan 8.230 nan 0.000 0.433 248 V N -0.298 119.733 119.914 0.195 0.000 2.759 248 V HA -0.197 3.922 4.120 -0.002 0.000 0.256 248 V C 2.347 178.523 176.094 0.137 0.000 1.080 248 V CA 1.689 64.076 62.300 0.145 0.000 1.101 248 V CB 0.084 31.976 31.823 0.115 0.000 0.698 248 V HN 0.439 nan 8.190 nan 0.000 0.477 249 A N -1.918 121.004 122.820 0.169 0.000 1.997 249 A HA 0.051 4.370 4.320 -0.002 0.000 0.212 249 A C 1.843 179.467 177.584 0.066 0.000 1.178 249 A CA 0.935 53.022 52.037 0.084 0.000 0.698 249 A CB -0.409 18.613 19.000 0.035 0.000 0.842 249 A HN 0.581 nan 8.150 nan 0.000 0.458 250 Y N -0.274 120.083 120.300 0.094 0.000 2.262 250 Y HA 0.210 4.759 4.550 -0.001 0.000 0.295 250 Y C 1.815 177.878 175.900 0.271 0.000 1.121 250 Y CA 1.122 59.340 58.100 0.196 0.000 1.144 250 Y CB 0.014 38.547 38.460 0.122 0.000 1.043 250 Y HN 0.100 nan 8.280 nan 0.000 0.528 251 L N -1.503 119.936 121.223 0.360 0.000 2.693 251 L HA 0.339 4.678 4.340 -0.002 0.000 0.235 251 L C 1.405 178.374 176.870 0.165 0.000 1.127 251 L CA 0.503 55.502 54.840 0.266 0.000 0.914 251 L CB -0.072 42.112 42.059 0.209 0.000 1.193 251 L HN 0.384 nan 8.230 nan 0.000 0.502 252 G N 1.155 110.044 108.800 0.148 0.000 2.203 252 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.263 252 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.263 252 G C 0.337 175.287 174.900 0.085 0.000 1.012 252 G CA 0.858 46.017 45.100 0.099 0.000 0.749 252 G HN 0.343 nan 8.290 nan 0.000 0.512 253 T N -1.399 113.213 114.554 0.096 0.000 2.890 253 T HA 0.614 4.963 4.350 -0.002 0.000 0.295 253 T C 1.127 175.878 174.700 0.084 0.000 0.993 253 T CA 0.794 62.938 62.100 0.073 0.000 0.979 253 T CB 1.372 70.271 68.868 0.052 0.000 0.967 253 T HN 0.544 nan 8.240 nan 0.000 0.441 254 S N 3.309 119.055 115.700 0.077 0.000 2.453 254 S HA -0.001 4.468 4.470 -0.002 0.000 0.231 254 S C 0.724 175.369 174.600 0.076 0.000 1.005 254 S CA 0.316 58.568 58.200 0.086 0.000 0.949 254 S CB -0.223 63.023 63.200 0.077 0.000 0.774 254 S HN 0.842 nan 8.310 nan 0.000 0.510 255 D N 0.616 121.048 120.400 0.052 0.000 2.390 255 D HA 0.308 4.947 4.640 -0.002 0.000 0.249 255 D C 0.985 177.297 176.300 0.020 0.000 1.144 255 D CA 0.468 54.489 54.000 0.035 0.000 0.880 255 D CB 1.651 42.461 40.800 0.018 0.000 1.182 255 D HN 0.261 nan 8.370 nan 0.000 0.451 256 A N 5.969 128.806 122.820 0.029 0.000 1.855 256 A HA -0.102 4.217 4.320 -0.002 0.000 0.213 256 A C 2.146 179.680 177.584 -0.084 0.000 1.195 256 A CA 0.516 52.556 52.037 0.005 0.000 0.610 256 A CB -0.113 18.945 19.000 0.097 0.000 0.837 256 A HN 0.584 nan 8.150 nan 0.000 0.444 257 R N -0.101 120.376 120.500 -0.039 0.000 2.119 257 R HA -0.207 4.132 4.340 -0.002 0.000 0.246 257 R C 2.055 178.305 176.300 -0.083 0.000 1.146 257 R CA 1.928 57.996 56.100 -0.053 0.000 0.962 257 R CB -0.615 29.669 30.300 -0.027 0.000 0.863 257 R HN 0.691 nan 8.270 nan 0.000 0.442 258 E N 0.250 120.409 120.200 -0.067 0.000 2.038 258 E HA -0.128 4.221 4.350 -0.002 0.000 0.195 258 E C 1.985 178.517 176.600 -0.112 0.000 1.000 258 E CA 1.600 57.962 56.400 -0.064 0.000 0.803 258 E CB -0.265 29.416 29.700 -0.031 0.000 0.750 258 E HN 0.066 nan 8.360 nan 0.000 0.448 259 V N 0.026 119.837 119.914 -0.171 0.000 2.233 259 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 259 V C 2.497 178.367 176.094 -0.373 0.000 1.050 259 V CA 1.847 63.984 62.300 -0.271 0.000 1.010 259 V CB -0.765 30.804 31.823 -0.422 0.000 0.637 259 V HN 0.213 nan 8.190 nan 0.000 0.444 260 V N 0.166 119.788 119.914 -0.487 0.000 2.546 260 V HA -0.329 3.790 4.120 -0.002 0.000 0.254 260 V C 2.564 178.497 176.094 -0.269 0.000 1.076 260 V CA 2.450 64.451 62.300 -0.499 0.000 1.087 260 V CB -0.972 30.658 31.823 -0.321 0.000 0.674 260 V HN 0.528 nan 8.190 nan 0.000 0.470 261 R N 0.172 120.572 120.500 -0.167 0.000 2.070 261 R HA -0.152 4.187 4.340 -0.002 0.000 0.233 261 R C 2.592 178.847 176.300 -0.075 0.000 1.137 261 R CA 1.642 57.691 56.100 -0.084 0.000 0.945 261 R CB -0.177 30.089 30.300 -0.058 0.000 0.845 261 R HN 0.444 nan 8.270 nan 0.000 0.430 262 R N 0.202 120.649 120.500 -0.089 0.000 2.081 262 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 262 R C 2.408 178.672 176.300 -0.060 0.000 1.131 262 R CA 1.716 57.785 56.100 -0.051 0.000 0.960 262 R CB -0.443 29.838 30.300 -0.032 0.000 0.856 262 R HN 0.311 nan 8.270 nan 0.000 0.436 263 I N 1.227 121.709 120.570 -0.148 0.000 2.208 263 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 263 I C 2.214 178.296 176.117 -0.058 0.000 1.097 263 I CA 1.573 62.775 61.300 -0.163 0.000 1.363 263 I CB -0.293 37.426 38.000 -0.469 0.000 1.051 263 I HN 0.170 nan 8.210 nan 0.000 0.413 264 K N 0.474 120.846 120.400 -0.047 0.000 2.026 264 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 264 K C 2.188 178.817 176.600 0.050 0.000 1.048 264 K CA 1.455 57.778 56.287 0.060 0.000 0.929 264 K CB -0.219 32.319 32.500 0.063 0.000 0.713 264 K HN 0.381 nan 8.250 nan 0.000 0.439 265 Q N -1.075 118.739 119.800 0.023 0.000 2.096 265 Q HA -0.135 4.204 4.340 -0.002 0.000 0.204 265 Q C 1.368 177.391 176.000 0.038 0.000 0.982 265 Q CA 1.524 57.343 55.803 0.027 0.000 0.850 265 Q CB 0.102 28.850 28.738 0.017 0.000 0.901 265 Q HN 0.626 nan 8.270 nan 0.000 0.422 266 G N -0.082 108.743 108.800 0.041 0.000 3.288 266 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.219 266 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.219 266 G C -0.487 174.450 174.900 0.062 0.000 0.944 266 G CA -0.230 44.903 45.100 0.055 0.000 0.854 266 G HN 0.232 nan 8.290 nan 0.000 0.632 267 D N 1.205 121.637 120.400 0.054 0.000 2.433 267 D HA 0.106 4.745 4.640 -0.002 0.000 0.274 267 D C 1.372 177.732 176.300 0.101 0.000 1.344 267 D CA 0.256 54.304 54.000 0.081 0.000 0.989 267 D CB 0.925 41.767 40.800 0.070 0.000 1.116 267 D HN 0.340 nan 8.370 nan 0.000 0.533 268 E N 4.498 124.776 120.200 0.130 0.000 2.107 268 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 268 E C 1.682 178.385 176.600 0.171 0.000 0.982 268 E CA 0.834 57.315 56.400 0.135 0.000 0.809 268 E CB -0.242 29.538 29.700 0.133 0.000 0.756 268 E HN 0.720 nan 8.360 nan 0.000 0.459 269 W N 0.746 122.068 121.300 0.037 0.000 2.363 269 W HA -0.171 4.488 4.660 -0.002 0.000 0.296 269 W C 1.711 178.263 176.519 0.056 0.000 1.212 269 W CA 1.742 59.115 57.345 0.047 0.000 1.260 269 W CB -0.180 29.310 29.460 0.050 0.000 1.131 269 W HN 0.202 nan 8.180 nan 0.000 0.530 270 A N 0.821 123.700 122.820 0.098 0.000 1.898 270 A HA -0.235 4.084 4.320 -0.002 0.000 0.216 270 A C 2.035 179.599 177.584 -0.033 0.000 1.181 270 A CA 1.890 53.924 52.037 -0.006 0.000 0.620 270 A CB -0.988 18.025 19.000 0.022 0.000 0.819 270 A HN 0.325 nan 8.150 nan 0.000 0.442 271 K N -0.302 120.104 120.400 0.010 0.000 2.147 271 K HA -0.180 4.139 4.320 -0.002 0.000 0.205 271 K C 2.252 178.870 176.600 0.029 0.000 1.049 271 K CA 1.421 57.762 56.287 0.090 0.000 0.936 271 K CB -0.162 32.410 32.500 0.119 0.000 0.722 271 K HN 0.481 nan 8.250 nan 0.000 0.446 272 R N 0.263 120.698 120.500 -0.108 0.000 2.064 272 R HA -0.103 4.236 4.340 -0.002 0.000 0.228 272 R C 2.076 178.217 176.300 -0.265 0.000 1.144 272 R CA 1.768 57.732 56.100 -0.226 0.000 0.932 272 R CB -0.378 29.725 30.300 -0.329 0.000 0.833 272 R HN 0.050 nan 8.270 nan 0.000 0.429 273 V N 0.529 120.203 119.914 -0.400 0.000 2.392 273 V HA -0.267 3.852 4.120 -0.002 0.000 0.249 273 V C 2.126 178.233 176.094 0.020 0.000 1.059 273 V CA 1.911 64.007 62.300 -0.340 0.000 1.051 273 V CB -0.817 30.691 31.823 -0.524 0.000 0.658 273 V HN 0.415 nan 8.190 nan 0.000 0.455 274 Y N 1.152 121.420 120.300 -0.053 0.000 2.163 274 Y HA -0.200 4.349 4.550 -0.002 0.000 0.288 274 Y C 2.788 178.774 175.900 0.143 0.000 1.136 274 Y CA 2.111 60.263 58.100 0.086 0.000 1.147 274 Y CB -0.336 38.190 38.460 0.109 0.000 0.987 274 Y HN 0.079 nan 8.280 nan 0.000 0.509 275 R N 0.020 120.565 120.500 0.075 0.000 2.152 275 R HA -0.131 4.207 4.340 -0.002 0.000 0.232 275 R C 2.132 178.287 176.300 -0.242 0.000 1.117 275 R CA 1.096 56.966 56.100 -0.384 0.000 0.981 275 R CB -0.372 29.457 30.300 -0.784 0.000 0.870 275 R HN 0.402 nan 8.270 nan 0.000 0.451 276 A N 0.484 123.238 122.820 -0.110 0.000 1.970 276 A HA -0.111 4.208 4.320 -0.002 0.000 0.216 276 A C 2.079 179.688 177.584 0.042 0.000 1.170 276 A CA 1.051 53.097 52.037 0.015 0.000 0.645 276 A CB -0.362 18.676 19.000 0.063 0.000 0.816 276 A HN 0.472 nan 8.150 nan 0.000 0.447 277 M N -0.445 119.059 119.600 -0.159 0.000 2.200 277 M HA -0.046 4.433 4.480 -0.002 0.000 0.265 277 M C 2.211 178.306 176.300 -0.340 0.000 1.066 277 M CA 1.476 56.383 55.300 -0.655 0.000 1.127 277 M CB -0.172 32.030 32.600 -0.663 0.000 1.379 277 M HN 0.401 nan 8.290 nan 0.000 0.420 278 A N -0.457 122.256 122.820 -0.178 0.000 1.898 278 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 278 A C 1.927 179.529 177.584 0.030 0.000 1.181 278 A CA 1.454 53.466 52.037 -0.042 0.000 0.620 278 A CB -1.284 17.804 19.000 0.147 0.000 0.819 278 A HN 0.708 nan 8.150 nan 0.000 0.442 279 Y N 0.677 120.919 120.300 -0.097 0.000 2.081 279 Y HA -0.306 4.243 4.550 -0.002 0.000 0.280 279 Y C 2.550 178.459 175.900 0.014 0.000 1.163 279 Y CA 2.456 60.523 58.100 -0.055 0.000 1.135 279 Y CB -0.513 37.899 38.460 -0.079 0.000 0.970 279 Y HN 0.446 nan 8.280 nan 0.000 0.498 280 Q N -0.294 119.541 119.800 0.059 0.000 2.084 280 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 280 Q C 2.395 178.519 176.000 0.207 0.000 0.978 280 Q CA 1.947 57.834 55.803 0.139 0.000 0.844 280 Q CB -0.213 28.633 28.738 0.179 0.000 0.898 280 Q HN 0.566 nan 8.270 nan 0.000 0.426 281 I N 0.610 121.196 120.570 0.027 0.000 2.208 281 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 281 I C 2.410 178.578 176.117 0.084 0.000 1.097 281 I CA 0.998 62.319 61.300 0.034 0.000 1.363 281 I CB -0.428 37.538 38.000 -0.058 0.000 1.051 281 I HN 0.175 nan 8.210 nan 0.000 0.413 282 A N 0.925 123.760 122.820 0.025 0.000 1.877 282 A HA -0.226 4.093 4.320 -0.002 0.000 0.216 282 A C 2.305 179.879 177.584 -0.018 0.000 1.186 282 A CA 1.647 53.687 52.037 0.006 0.000 0.620 282 A CB -0.470 18.524 19.000 -0.010 0.000 0.822 282 A HN 0.311 nan 8.150 nan 0.000 0.443 283 K N -1.348 118.992 120.400 -0.100 0.000 2.103 283 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 283 K C 1.889 178.396 176.600 -0.156 0.000 1.048 283 K CA 1.461 57.632 56.287 -0.194 0.000 0.930 283 K CB -0.195 32.090 32.500 -0.358 0.000 0.716 283 K HN 0.731 nan 8.250 nan 0.000 0.444 284 W N 0.872 122.117 121.300 -0.092 0.000 2.476 284 W HA 0.018 4.677 4.660 -0.002 0.000 0.281 284 W C 1.741 178.231 176.519 -0.050 0.000 1.230 284 W CA 0.710 58.021 57.345 -0.057 0.000 1.287 284 W CB -0.088 29.344 29.460 -0.046 0.000 1.108 284 W HN 0.046 nan 8.180 nan 0.000 0.567 285 I N -0.050 120.603 120.570 0.138 0.000 2.226 285 I HA -0.198 3.971 4.170 -0.002 0.000 0.245 285 I C 2.644 178.756 176.117 -0.008 0.000 1.100 285 I CA 1.660 62.991 61.300 0.051 0.000 1.374 285 I CB -1.110 36.897 38.000 0.012 0.000 1.057 285 I HN -0.117 nan 8.210 nan 0.000 0.413 286 G N 0.538 109.324 108.800 -0.024 0.000 2.422 286 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.218 286 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.218 286 G C 1.706 176.579 174.900 -0.046 0.000 1.140 286 G CA 0.540 45.622 45.100 -0.030 0.000 0.775 286 G HN 0.297 nan 8.290 nan 0.000 0.545 287 K N -0.480 119.871 120.400 -0.082 0.000 2.026 287 K HA -0.027 4.292 4.320 -0.002 0.000 0.208 287 K C 2.487 179.063 176.600 -0.040 0.000 1.048 287 K CA 1.134 57.355 56.287 -0.111 0.000 0.929 287 K CB -0.147 32.213 32.500 -0.234 0.000 0.713 287 K HN 0.114 nan 8.250 nan 0.000 0.439 288 M N 0.296 119.898 119.600 0.005 0.000 2.296 288 M HA -0.041 4.438 4.480 -0.002 0.000 0.265 288 M C 2.233 178.528 176.300 -0.009 0.000 1.064 288 M CA 1.153 56.463 55.300 0.017 0.000 1.109 288 M CB -0.909 31.719 32.600 0.047 0.000 1.396 288 M HN 0.248 nan 8.290 nan 0.000 0.430 289 A N 0.260 123.061 122.820 -0.031 0.000 1.933 289 A HA 0.003 4.322 4.320 -0.002 0.000 0.218 289 A C 2.419 179.983 177.584 -0.034 0.000 1.175 289 A CA 1.941 53.947 52.037 -0.053 0.000 0.628 289 A CB -0.772 18.169 19.000 -0.098 0.000 0.814 289 A HN 0.461 nan 8.150 nan 0.000 0.444 290 A N -0.587 122.217 122.820 -0.025 0.000 1.969 290 A HA 0.046 4.364 4.320 -0.002 0.000 0.218 290 A C 2.164 179.736 177.584 -0.020 0.000 1.169 290 A CA 1.604 53.629 52.037 -0.019 0.000 0.635 290 A CB -0.782 18.203 19.000 -0.025 0.000 0.810 290 A HN 0.376 nan 8.150 nan 0.000 0.445 291 V N -0.050 119.853 119.914 -0.018 0.000 2.407 291 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 291 V C 2.126 178.211 176.094 -0.014 0.000 1.055 291 V CA 1.715 64.006 62.300 -0.015 0.000 1.049 291 V CB -0.616 31.202 31.823 -0.007 0.000 0.662 291 V HN 0.571 nan 8.190 nan 0.000 0.455 292 L N -0.573 120.641 121.223 -0.015 0.000 2.612 292 L HA 0.151 4.490 4.340 -0.002 0.000 0.230 292 L C 1.018 177.875 176.870 -0.021 0.000 1.140 292 L CA 0.182 55.012 54.840 -0.017 0.000 0.896 292 L CB -0.489 41.560 42.059 -0.016 0.000 1.065 292 L HN 0.338 nan 8.230 nan 0.000 0.447 293 K N 0.077 120.465 120.400 -0.020 0.000 3.069 293 K HA -0.266 4.053 4.320 -0.002 0.000 0.267 293 K C 1.137 177.725 176.600 -0.019 0.000 1.082 293 K CA 0.283 56.560 56.287 -0.017 0.000 0.782 293 K CB -1.931 30.559 32.500 -0.016 0.000 1.230 293 K HN 0.607 nan 8.250 nan 0.000 0.488 294 G N 0.173 108.957 108.800 -0.027 0.000 2.253 294 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.251 294 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.251 294 G C -0.076 174.794 174.900 -0.051 0.000 0.998 294 G CA 0.325 45.403 45.100 -0.037 0.000 0.621 294 G HN 0.370 nan 8.290 nan 0.000 0.524 295 E N 1.117 121.293 120.200 -0.041 0.000 1.896 295 E HA 0.339 4.688 4.350 -0.002 0.000 0.276 295 E C -0.063 176.506 176.600 -0.052 0.000 1.171 295 E CA 0.366 56.740 56.400 -0.044 0.000 1.118 295 E CB 0.348 30.029 29.700 -0.031 0.000 1.077 295 E HN 0.341 nan 8.360 nan 0.000 0.452 296 V N 2.686 122.553 119.914 -0.079 0.000 2.483 296 V HA 0.084 4.203 4.120 -0.002 0.000 0.297 296 V C 0.941 176.947 176.094 -0.148 0.000 1.027 296 V CA -0.742 61.505 62.300 -0.089 0.000 0.855 296 V CB 2.020 33.781 31.823 -0.103 0.000 0.995 296 V HN 0.315 nan 8.190 nan 0.000 0.424 297 D N 3.040 123.366 120.400 -0.124 0.000 2.091 297 D HA 0.071 4.710 4.640 -0.002 0.000 0.199 297 D C -0.066 175.840 176.300 -0.657 0.000 0.980 297 D CA 1.942 55.773 54.000 -0.282 0.000 0.831 297 D CB 0.327 41.147 40.800 0.032 0.000 0.987 297 D HN 0.425 nan 8.370 nan 0.000 0.460 298 F N -0.873 119.050 119.950 -0.045 0.000 2.645 298 F HA 0.438 4.964 4.527 -0.002 0.000 0.310 298 F C -0.487 175.270 175.800 -0.073 0.000 1.102 298 F CA -0.893 57.077 58.000 -0.050 0.000 0.952 298 F CB 1.785 40.765 39.000 -0.034 0.000 1.326 298 F HN -0.358 nan 8.300 nan 0.000 0.456 299 I N 2.807 123.456 120.570 0.132 0.000 2.355 299 I HA 0.432 4.601 4.170 -0.002 0.000 0.288 299 I C -1.117 175.026 176.117 0.042 0.000 0.999 299 I CA -0.847 60.472 61.300 0.032 0.000 1.163 299 I CB 1.505 39.495 38.000 -0.017 0.000 1.316 299 I HN 0.179 nan 8.210 nan 0.000 0.454 300 V N 7.688 127.590 119.914 -0.020 0.000 2.370 300 V HA 0.368 4.487 4.120 -0.002 0.000 0.279 300 V C 0.080 176.151 176.094 -0.040 0.000 1.029 300 V CA -0.526 61.743 62.300 -0.052 0.000 0.870 300 V CB 1.593 33.297 31.823 -0.198 0.000 0.984 300 V HN 0.478 nan 8.190 nan 0.000 0.451 301 L N 5.046 126.270 121.223 0.001 0.000 2.262 301 L HA 0.587 4.926 4.340 -0.002 0.000 0.288 301 L C 0.287 177.141 176.870 -0.026 0.000 1.035 301 L CA 0.252 55.080 54.840 -0.020 0.000 0.820 301 L CB 1.476 43.528 42.059 -0.012 0.000 1.204 301 L HN 0.742 nan 8.230 nan 0.000 0.424 302 T N 1.648 116.155 114.554 -0.080 0.000 2.773 302 T HA 0.896 5.245 4.350 -0.002 0.000 0.278 302 T C -0.151 174.365 174.700 -0.307 0.000 1.011 302 T CA 0.298 62.333 62.100 -0.109 0.000 1.014 302 T CB 1.851 70.696 68.868 -0.039 0.000 1.293 302 T HN 0.938 nan 8.240 nan 0.000 0.554 303 G N -0.524 108.034 108.800 -0.403 0.000 2.661 303 G HA2 0.175 4.134 3.960 -0.002 0.000 0.685 303 G HA3 0.175 4.134 3.960 -0.002 0.000 0.685 303 G C 0.795 175.473 174.900 -0.369 0.000 1.298 303 G CA 0.012 44.677 45.100 -0.725 0.000 0.855 303 G HN 1.314 nan 8.290 nan 0.000 0.560 304 G N -0.647 108.007 108.800 -0.243 0.000 2.446 304 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.217 304 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.217 304 G C 1.963 176.865 174.900 0.003 0.000 1.168 304 G CA 1.439 46.525 45.100 -0.023 0.000 0.771 304 G HN 0.975 nan 8.290 nan 0.000 0.551 305 L N 0.904 122.094 121.223 -0.055 0.000 2.265 305 L HA -0.041 4.298 4.340 -0.002 0.000 0.215 305 L C 3.249 180.098 176.870 -0.035 0.000 1.117 305 L CA 0.572 55.410 54.840 -0.004 0.000 0.782 305 L CB -0.353 41.692 42.059 -0.023 0.000 0.914 305 L HN 0.307 nan 8.230 nan 0.000 0.441 306 A N -0.862 121.870 122.820 -0.146 0.000 2.186 306 A HA -0.221 4.098 4.320 -0.002 0.000 0.219 306 A C 1.983 179.477 177.584 -0.149 0.000 1.159 306 A CA 1.261 53.199 52.037 -0.165 0.000 0.680 306 A CB -0.653 18.210 19.000 -0.229 0.000 0.787 306 A HN 0.436 nan 8.150 nan 0.000 0.467 307 H N -0.351 118.709 119.070 -0.016 0.000 2.363 307 H HA 0.003 4.558 4.556 -0.002 0.000 0.301 307 H C 0.680 176.010 175.328 0.004 0.000 1.074 307 H CA 0.954 56.997 56.048 -0.009 0.000 1.354 307 H CB -0.114 29.645 29.762 -0.006 0.000 1.397 307 H HN 0.423 nan 8.280 nan 0.000 0.516 308 E N 2.305 122.594 120.200 0.149 0.000 1.909 308 E HA -0.058 4.291 4.350 -0.002 0.000 0.253 308 E C -0.021 176.621 176.600 0.071 0.000 1.268 308 E CA 0.195 56.670 56.400 0.126 0.000 0.999 308 E CB -0.116 29.696 29.700 0.188 0.000 1.072 308 E HN 0.403 nan 8.360 nan 0.000 0.428 309 K N 2.381 122.802 120.400 0.035 0.000 2.410 309 K HA 0.101 4.420 4.320 -0.002 0.000 0.200 309 K C 1.026 177.570 176.600 -0.094 0.000 1.023 309 K CA 0.038 56.310 56.287 -0.024 0.000 1.149 309 K CB 0.644 33.132 32.500 -0.020 0.000 0.859 309 K HN 0.326 nan 8.250 nan 0.000 0.514 310 E N -0.581 119.563 120.200 -0.094 0.000 2.162 310 E HA 0.054 4.403 4.350 -0.002 0.000 0.193 310 E C 0.574 176.750 176.600 -0.708 0.000 0.953 310 E CA 0.821 57.031 56.400 -0.317 0.000 0.849 310 E CB 0.243 29.833 29.700 -0.184 0.000 0.810 310 E HN 0.173 nan 8.360 nan 0.000 0.470 311 F N -0.550 119.155 119.950 -0.410 0.000 2.362 311 F HA 0.106 4.632 4.527 -0.002 0.000 0.264 311 F C 1.736 177.032 175.800 -0.840 0.000 0.905 311 F CA -0.447 56.963 58.000 -0.983 0.000 1.142 311 F CB -0.791 37.565 39.000 -1.072 0.000 1.250 311 F HN -0.128 nan 8.300 nan 0.000 0.771 312 L N 0.964 122.115 121.223 -0.120 0.000 1.957 312 L HA -0.238 4.101 4.340 -0.002 0.000 0.228 312 L C 2.285 179.158 176.870 0.004 0.000 1.086 312 L CA 1.953 56.773 54.840 -0.033 0.000 0.796 312 L CB -1.069 40.977 42.059 -0.021 0.000 0.900 312 L HN 0.067 nan 8.230 nan 0.000 0.439 313 V N -0.027 119.875 119.914 -0.019 0.000 2.278 313 V HA -0.275 3.844 4.120 -0.002 0.000 0.251 313 V C -0.025 176.071 176.094 0.002 0.000 1.062 313 V CA 2.606 64.901 62.300 -0.009 0.000 1.038 313 V CB -1.964 29.845 31.823 -0.022 0.000 0.646 313 V HN 0.409 nan 8.190 nan 0.000 0.447 314 P HA -0.132 nan 4.420 nan 0.000 0.215 314 P C 1.477 178.848 177.300 0.119 0.000 1.157 314 P CA 1.469 64.549 63.100 -0.034 0.000 0.863 314 P CB -0.148 31.449 31.700 -0.171 0.000 0.787 315 W N -0.277 121.044 121.300 0.035 0.000 2.335 315 W HA -0.095 4.564 4.660 -0.002 0.000 0.311 315 W C 2.248 178.789 176.519 0.037 0.000 1.213 315 W CA 0.741 58.113 57.345 0.045 0.000 1.274 315 W CB -1.578 27.915 29.460 0.055 0.000 1.148 315 W HN -0.049 nan 8.180 nan 0.000 0.498 316 I N -0.159 120.565 120.570 0.256 0.000 2.142 316 I HA -0.320 3.849 4.170 -0.002 0.000 0.240 316 I C 2.270 178.454 176.117 0.112 0.000 1.078 316 I CA 1.899 63.284 61.300 0.141 0.000 1.343 316 I CB -1.293 36.754 38.000 0.078 0.000 1.046 316 I HN -0.133 nan 8.210 nan 0.000 0.405 317 T N 0.939 115.550 114.554 0.094 0.000 2.699 317 T HA -0.229 4.120 4.350 -0.002 0.000 0.268 317 T C 1.784 176.541 174.700 0.096 0.000 1.036 317 T CA 1.487 63.631 62.100 0.074 0.000 1.147 317 T CB -0.283 68.619 68.868 0.056 0.000 0.862 317 T HN 0.336 nan 8.240 nan 0.000 0.446 318 K N 0.473 120.947 120.400 0.124 0.000 2.360 318 K HA 0.003 4.322 4.320 -0.002 0.000 0.201 318 K C 2.309 178.995 176.600 0.144 0.000 1.046 318 K CA 0.812 57.177 56.287 0.130 0.000 0.945 318 K CB -0.006 32.584 32.500 0.150 0.000 0.750 318 K HN 0.333 nan 8.250 nan 0.000 0.464 319 R N -0.104 120.488 120.500 0.153 0.000 2.254 319 R HA 0.026 4.365 4.340 -0.002 0.000 0.193 319 R C 1.868 178.330 176.300 0.270 0.000 0.929 319 R CA 0.625 56.832 56.100 0.178 0.000 1.038 319 R CB 0.468 30.848 30.300 0.133 0.000 1.009 319 R HN 0.097 nan 8.270 nan 0.000 0.512 320 V N -2.237 117.769 119.914 0.154 0.000 3.604 320 V HA 0.104 4.223 4.120 -0.002 0.000 0.277 320 V C 1.768 177.771 176.094 -0.152 0.000 1.399 320 V CA 0.518 62.810 62.300 -0.013 0.000 1.034 320 V CB 0.780 32.563 31.823 -0.067 0.000 0.824 320 V HN 0.154 nan 8.190 nan 0.000 0.439 321 S N 1.905 117.612 115.700 0.012 0.000 2.528 321 S HA -0.172 4.297 4.470 -0.002 0.000 0.244 321 S C 1.600 176.195 174.600 -0.008 0.000 0.982 321 S CA 1.522 59.717 58.200 -0.008 0.000 0.953 321 S CB -1.258 61.972 63.200 0.049 0.000 0.754 321 S HN 0.965 nan 8.310 nan 0.000 0.529 322 F N 0.372 120.319 119.950 -0.006 0.000 2.615 322 F HA 0.406 4.931 4.527 -0.002 0.000 0.297 322 F C 1.506 177.291 175.800 -0.025 0.000 1.124 322 F CA -0.329 57.663 58.000 -0.015 0.000 1.451 322 F CB -0.461 38.531 39.000 -0.013 0.000 1.103 322 F HN 0.168 nan 8.300 nan 0.000 0.569 323 I N 0.699 120.762 120.570 -0.845 0.000 2.400 323 I HA 0.260 4.429 4.170 -0.002 0.000 0.248 323 I C 1.127 177.066 176.117 -0.297 0.000 1.109 323 I CA 0.697 61.613 61.300 -0.641 0.000 1.425 323 I CB -0.353 37.220 38.000 -0.711 0.000 1.094 323 I HN 0.274 nan 8.210 nan 0.000 0.425 324 A N -0.016 122.656 122.820 -0.247 0.000 2.549 324 A HA 0.483 4.802 4.320 -0.002 0.000 0.291 324 A C -2.725 174.782 177.584 -0.129 0.000 1.034 324 A CA -0.871 51.049 52.037 -0.196 0.000 0.655 324 A CB 0.185 19.051 19.000 -0.223 0.000 1.299 324 A HN -0.150 nan 8.150 nan 0.000 0.427 325 P HA 0.302 nan 4.420 nan 0.000 0.267 325 P C -0.435 176.932 177.300 0.112 0.000 1.200 325 P CA 0.237 63.346 63.100 0.015 0.000 0.772 325 P CB 0.618 32.350 31.700 0.052 0.000 0.855 326 V N 4.518 124.494 119.914 0.104 0.000 2.370 326 V HA 0.265 4.384 4.120 -0.002 0.000 0.279 326 V C 0.652 176.824 176.094 0.131 0.000 1.029 326 V CA -0.460 61.902 62.300 0.104 0.000 0.870 326 V CB 0.797 32.654 31.823 0.055 0.000 0.984 326 V HN 0.368 nan 8.190 nan 0.000 0.451 327 L N 5.209 126.521 121.223 0.149 0.000 2.325 327 L HA 0.686 5.025 4.340 -0.002 0.000 0.278 327 L C -0.629 176.352 176.870 0.184 0.000 1.023 327 L CA -0.851 54.088 54.840 0.165 0.000 0.811 327 L CB 2.080 44.252 42.059 0.188 0.000 1.249 327 L HN 0.326 nan 8.230 nan 0.000 0.431 328 V N 2.660 122.672 119.914 0.164 0.000 2.407 328 V HA 0.354 4.473 4.120 -0.002 0.000 0.291 328 V C -0.878 175.287 176.094 0.118 0.000 1.018 328 V CA -0.285 62.090 62.300 0.126 0.000 0.842 328 V CB 1.426 33.255 31.823 0.009 0.000 0.996 328 V HN 0.399 nan 8.190 nan 0.000 0.426 329 F N 5.784 125.671 119.950 -0.105 0.000 2.366 329 F HA 0.486 5.012 4.527 -0.002 0.000 0.357 329 F C -2.181 173.522 175.800 -0.162 0.000 1.107 329 F CA -2.883 55.051 58.000 -0.108 0.000 1.208 329 F CB 1.102 40.049 39.000 -0.089 0.000 1.464 329 F HN 0.330 nan 8.300 nan 0.000 0.501 330 P HA 0.164 nan 4.420 nan 0.000 0.266 330 P C 0.688 177.802 177.300 -0.310 0.000 1.193 330 P CA 0.945 63.798 63.100 -0.413 0.000 0.770 330 P CB 0.629 32.026 31.700 -0.506 0.000 0.836 331 G N 2.085 110.636 108.800 -0.415 0.000 2.601 331 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.252 331 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.252 331 G C -0.600 174.300 174.900 0.001 0.000 1.294 331 G CA 0.057 45.122 45.100 -0.058 0.000 0.912 331 G HN 1.117 nan 8.290 nan 0.000 0.574 332 S N -1.698 114.051 115.700 0.082 0.000 2.777 332 S HA 0.308 4.777 4.470 -0.002 0.000 0.140 332 S C -0.580 174.080 174.600 0.101 0.000 1.233 332 S CA 0.486 58.756 58.200 0.117 0.000 1.157 332 S CB 0.026 63.360 63.200 0.224 0.000 1.600 332 S HN 1.149 nan 8.310 nan 0.000 0.432 333 N N 1.843 120.599 118.700 0.093 0.000 2.396 333 N HA 0.008 4.747 4.740 -0.002 0.000 0.287 333 N C 1.041 176.593 175.510 0.069 0.000 1.316 333 N CA 0.183 53.288 53.050 0.092 0.000 0.972 333 N CB 0.445 38.994 38.487 0.103 0.000 1.341 333 N HN 0.659 nan 8.380 nan 0.000 0.487 334 E N 2.173 122.410 120.200 0.061 0.000 2.230 334 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 334 E C 0.954 177.564 176.600 0.016 0.000 0.987 334 E CA 0.704 57.121 56.400 0.027 0.000 0.841 334 E CB 0.251 29.964 29.700 0.022 0.000 0.783 334 E HN 0.615 nan 8.360 nan 0.000 0.481 335 E N 1.280 121.519 120.200 0.066 0.000 2.106 335 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 335 E C 1.788 178.371 176.600 -0.028 0.000 0.984 335 E CA 0.977 57.432 56.400 0.092 0.000 0.806 335 E CB 0.017 29.865 29.700 0.246 0.000 0.750 335 E HN 0.032 nan 8.360 nan 0.000 0.458 336 K N 0.012 120.445 120.400 0.055 0.000 2.103 336 K HA -0.026 4.293 4.320 -0.002 0.000 0.204 336 K C 2.023 178.536 176.600 -0.145 0.000 1.052 336 K CA 0.981 57.245 56.287 -0.038 0.000 0.945 336 K CB -0.086 32.490 32.500 0.127 0.000 0.722 336 K HN 0.138 nan 8.250 nan 0.000 0.443 337 A N 1.258 124.032 122.820 -0.076 0.000 1.883 337 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 337 A C 2.079 179.584 177.584 -0.132 0.000 1.186 337 A CA 1.413 53.397 52.037 -0.087 0.000 0.624 337 A CB -0.702 18.265 19.000 -0.057 0.000 0.822 337 A HN 0.276 nan 8.150 nan 0.000 0.444 338 L N -0.932 120.209 121.223 -0.136 0.000 2.005 338 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 338 L C 3.174 179.914 176.870 -0.216 0.000 1.072 338 L CA 1.119 55.877 54.840 -0.138 0.000 0.744 338 L CB -0.748 41.258 42.059 -0.090 0.000 0.895 338 L HN 0.448 nan 8.230 nan 0.000 0.433 339 A N 0.482 123.066 122.820 -0.394 0.000 1.859 339 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 339 A C 2.240 179.592 177.584 -0.387 0.000 1.198 339 A CA 1.835 53.528 52.037 -0.572 0.000 0.629 339 A CB -0.991 17.044 19.000 -1.609 0.000 0.830 339 A HN 0.375 nan 8.150 nan 0.000 0.446 340 L N -0.426 120.589 121.223 -0.347 0.000 2.079 340 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 340 L C 2.865 179.630 176.870 -0.175 0.000 1.081 340 L CA 1.476 56.196 54.840 -0.200 0.000 0.752 340 L CB -0.611 41.368 42.059 -0.132 0.000 0.896 340 L HN 0.357 nan 8.230 nan 0.000 0.433 341 S N 0.100 115.695 115.700 -0.174 0.000 2.356 341 S HA -0.181 4.288 4.470 -0.002 0.000 0.223 341 S C 2.235 176.704 174.600 -0.217 0.000 1.032 341 S CA 1.312 59.414 58.200 -0.163 0.000 1.005 341 S CB -0.318 62.802 63.200 -0.133 0.000 0.867 341 S HN 0.509 nan 8.310 nan 0.000 0.449 342 A N 1.486 124.167 122.820 -0.231 0.000 1.877 342 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 342 A C 2.126 179.520 177.584 -0.316 0.000 1.186 342 A CA 1.483 53.338 52.037 -0.304 0.000 0.620 342 A CB -0.839 18.057 19.000 -0.174 0.000 0.822 342 A HN 0.414 nan 8.150 nan 0.000 0.443 343 L N 0.065 121.137 121.223 -0.252 0.000 2.081 343 L HA -0.177 4.162 4.340 -0.002 0.000 0.212 343 L C 2.399 179.085 176.870 -0.306 0.000 1.080 343 L CA 2.549 57.225 54.840 -0.274 0.000 0.754 343 L CB -0.618 41.345 42.059 -0.159 0.000 0.893 343 L HN 0.489 nan 8.230 nan 0.000 0.433 344 R N -1.358 119.002 120.500 -0.234 0.000 2.115 344 R HA -0.094 4.245 4.340 -0.002 0.000 0.230 344 R C 1.983 178.146 176.300 -0.229 0.000 1.111 344 R CA 1.497 57.480 56.100 -0.195 0.000 0.976 344 R CB -0.146 30.067 30.300 -0.146 0.000 0.870 344 R HN 0.370 nan 8.270 nan 0.000 0.445 345 V N 0.989 120.724 119.914 -0.298 0.000 2.453 345 V HA -0.172 3.947 4.120 -0.002 0.000 0.247 345 V C 2.131 178.046 176.094 -0.298 0.000 1.048 345 V CA 1.356 63.468 62.300 -0.315 0.000 1.049 345 V CB -0.249 31.269 31.823 -0.508 0.000 0.672 345 V HN 0.340 nan 8.190 nan 0.000 0.457 346 L N -0.484 120.492 121.223 -0.412 0.000 2.362 346 L HA -0.059 4.280 4.340 -0.002 0.000 0.219 346 L C 2.331 178.879 176.870 -0.537 0.000 1.134 346 L CA 1.182 55.704 54.840 -0.530 0.000 0.807 346 L CB -0.406 41.067 42.059 -0.976 0.000 0.927 346 L HN 0.254 nan 8.230 nan 0.000 0.447 347 R N -0.533 119.736 120.500 -0.386 0.000 2.362 347 R HA 0.169 4.508 4.340 -0.002 0.000 0.227 347 R C 1.392 177.644 176.300 -0.080 0.000 0.905 347 R CA 0.542 56.533 56.100 -0.181 0.000 1.067 347 R CB 0.549 30.763 30.300 -0.143 0.000 1.078 347 R HN 0.340 nan 8.270 nan 0.000 0.516 348 G N 1.463 110.204 108.800 -0.098 0.000 2.184 348 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.264 348 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.264 348 G C 0.655 175.523 174.900 -0.054 0.000 0.975 348 G CA 0.625 45.692 45.100 -0.055 0.000 0.642 348 G HN 0.457 nan 8.290 nan 0.000 0.536 349 E N 0.062 120.220 120.200 -0.070 0.000 2.268 349 E HA 0.062 4.411 4.350 -0.002 0.000 0.195 349 E C 1.006 177.571 176.600 -0.057 0.000 0.995 349 E CA 1.057 57.424 56.400 -0.054 0.000 0.836 349 E CB 0.270 29.935 29.700 -0.059 0.000 0.763 349 E HN 0.712 nan 8.360 nan 0.000 0.491 350 E N 0.167 120.318 120.200 -0.081 0.000 2.383 350 E HA 0.188 4.537 4.350 -0.002 0.000 0.275 350 E C -1.284 175.262 176.600 -0.090 0.000 0.918 350 E CA -0.832 55.519 56.400 -0.080 0.000 0.764 350 E CB 1.301 30.943 29.700 -0.097 0.000 1.252 350 E HN -0.242 nan 8.360 nan 0.000 0.449 351 K N 2.666 123.020 120.400 -0.076 0.000 2.206 351 K HA 0.457 4.776 4.320 -0.002 0.000 0.264 351 K C -2.480 174.065 176.600 -0.091 0.000 0.967 351 K CA -2.171 54.074 56.287 -0.069 0.000 0.844 351 K CB 1.090 33.563 32.500 -0.045 0.000 1.099 351 K HN 0.360 nan 8.250 nan 0.000 0.441 352 P HA 0.059 nan 4.420 nan 0.000 0.271 352 P C -0.481 176.751 177.300 -0.113 0.000 1.238 352 P CA -0.013 63.057 63.100 -0.050 0.000 0.794 352 P CB 0.544 32.304 31.700 0.099 0.000 0.959 353 K N 1.726 122.003 120.400 -0.206 0.000 2.324 353 K HA 0.287 4.606 4.320 -0.002 0.000 0.253 353 K C -0.413 176.126 176.600 -0.101 0.000 0.932 353 K CA -0.601 55.460 56.287 -0.378 0.000 0.799 353 K CB 1.467 33.219 32.500 -1.247 0.000 1.154 353 K HN 0.320 nan 8.250 nan 0.000 0.425 354 N N 3.295 122.000 118.700 0.009 0.000 2.469 354 N HA -0.024 4.715 4.740 -0.002 0.000 0.239 354 N C 0.782 176.446 175.510 0.257 0.000 1.053 354 N CA 0.068 53.199 53.050 0.134 0.000 0.937 354 N CB 0.192 38.723 38.487 0.072 0.000 1.163 354 N HN 0.543 nan 8.380 nan 0.000 0.509 355 Y N 4.202 124.681 120.300 0.299 0.000 2.069 355 Y HA -0.329 4.220 4.550 -0.002 0.000 0.278 355 Y C 2.041 178.013 175.900 0.119 0.000 1.175 355 Y CA 2.232 60.486 58.100 0.257 0.000 1.134 355 Y CB -0.442 38.072 38.460 0.091 0.000 0.965 355 Y HN 0.521 nan 8.280 nan 0.000 0.498 356 S N 0.338 116.013 115.700 -0.041 0.000 2.369 356 S HA -0.302 4.167 4.470 -0.002 0.000 0.225 356 S C 1.835 176.352 174.600 -0.140 0.000 1.043 356 S CA 1.966 60.078 58.200 -0.146 0.000 1.074 356 S CB -0.500 62.698 63.200 -0.004 0.000 0.962 356 S HN 0.639 nan 8.310 nan 0.000 0.433 357 E N 0.373 120.550 120.200 -0.038 0.000 2.047 357 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 357 E C 2.278 178.878 176.600 -0.000 0.000 0.987 357 E CA 1.001 57.393 56.400 -0.012 0.000 0.799 357 E CB -0.169 29.541 29.700 0.016 0.000 0.752 357 E HN 0.328 nan 8.360 nan 0.000 0.449 358 E N 0.881 121.102 120.200 0.035 0.000 2.085 358 E HA -0.177 4.172 4.350 -0.002 0.000 0.194 358 E C 2.107 178.748 176.600 0.069 0.000 0.994 358 E CA 1.679 58.143 56.400 0.108 0.000 0.801 358 E CB -0.141 29.721 29.700 0.270 0.000 0.743 358 E HN 0.212 nan 8.360 nan 0.000 0.453 359 S N -0.299 115.308 115.700 -0.154 0.000 2.419 359 S HA -0.132 4.337 4.470 -0.002 0.000 0.233 359 S C 1.962 176.553 174.600 -0.015 0.000 1.016 359 S CA 0.872 58.934 58.200 -0.230 0.000 0.974 359 S CB -0.218 62.523 63.200 -0.763 0.000 0.786 359 S HN 0.196 nan 8.310 nan 0.000 0.492 360 R N 1.092 121.574 120.500 -0.029 0.000 2.062 360 R HA 0.211 4.550 4.340 -0.002 0.000 0.226 360 R C 2.723 179.074 176.300 0.085 0.000 1.125 360 R CA 0.996 57.114 56.100 0.029 0.000 0.966 360 R CB -0.262 30.032 30.300 -0.009 0.000 0.861 360 R HN 0.394 nan 8.270 nan 0.000 0.433 361 R N -0.440 120.112 120.500 0.087 0.000 2.200 361 R HA -0.195 4.144 4.340 -0.002 0.000 0.234 361 R C 1.727 178.094 176.300 0.113 0.000 1.127 361 R CA 1.411 57.561 56.100 0.083 0.000 0.989 361 R CB -0.197 30.153 30.300 0.084 0.000 0.869 361 R HN 0.361 nan 8.270 nan 0.000 0.459 362 W N 1.344 122.654 121.300 0.016 0.000 2.444 362 W HA -0.086 4.572 4.660 -0.002 0.000 0.308 362 W C 2.329 178.886 176.519 0.063 0.000 1.183 362 W CA 0.906 58.276 57.345 0.041 0.000 1.340 362 W CB -0.088 29.380 29.460 0.014 0.000 1.138 362 W HN -0.178 nan 8.180 nan 0.000 0.510 363 R N 1.224 121.913 120.500 0.314 0.000 2.159 363 R HA -0.169 4.170 4.340 -0.002 0.000 0.237 363 R C 1.848 178.166 176.300 0.029 0.000 1.131 363 R CA 2.151 58.362 56.100 0.185 0.000 0.982 363 R CB -0.532 29.880 30.300 0.186 0.000 0.868 363 R HN 0.365 nan 8.270 nan 0.000 0.453 364 E N -0.246 119.952 120.200 -0.003 0.000 2.015 364 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 364 E C 1.770 178.313 176.600 -0.095 0.000 0.991 364 E CA 1.583 57.961 56.400 -0.037 0.000 0.802 364 E CB -0.191 29.499 29.700 -0.017 0.000 0.759 364 E HN 0.402 nan 8.360 nan 0.000 0.447 365 R N 0.051 120.472 120.500 -0.130 0.000 2.293 365 R HA -0.145 4.194 4.340 -0.002 0.000 0.219 365 R C 1.812 177.993 176.300 -0.197 0.000 1.091 365 R CA 1.072 57.083 56.100 -0.149 0.000 1.004 365 R CB -0.722 29.489 30.300 -0.148 0.000 0.865 365 R HN 0.262 nan 8.270 nan 0.000 0.469 366 Y N 1.581 121.596 120.300 -0.475 0.000 2.197 366 Y HA 0.027 4.576 4.550 -0.002 0.000 0.281 366 Y C 1.549 177.079 175.900 -0.616 0.000 1.099 366 Y CA 1.408 59.154 58.100 -0.589 0.000 1.092 366 Y CB -0.241 37.741 38.460 -0.797 0.000 1.028 366 Y HN -0.036 nan 8.280 nan 0.000 0.489 367 D N -0.342 119.821 120.400 -0.396 0.000 2.280 367 D HA -0.214 4.425 4.640 -0.002 0.000 0.206 367 D C 2.243 178.300 176.300 -0.406 0.000 0.988 367 D CA 1.478 55.225 54.000 -0.421 0.000 0.886 367 D CB -0.320 40.398 40.800 -0.136 0.000 0.914 367 D HN 0.358 nan 8.370 nan 0.000 0.473 368 S N 0.393 115.906 115.700 -0.311 0.000 2.359 368 S HA -0.214 4.255 4.470 -0.002 0.000 0.224 368 S C 1.979 176.482 174.600 -0.161 0.000 1.035 368 S CA 1.105 59.195 58.200 -0.183 0.000 1.018 368 S CB -0.342 62.794 63.200 -0.107 0.000 0.876 368 S HN 0.463 nan 8.310 nan 0.000 0.448 369 Y N 1.115 121.287 120.300 -0.213 0.000 2.583 369 Y HA 0.433 4.982 4.550 -0.002 0.000 0.293 369 Y C 0.363 176.149 175.900 -0.190 0.000 1.157 369 Y CA -0.346 57.642 58.100 -0.187 0.000 1.315 369 Y CB -0.758 37.586 38.460 -0.194 0.000 1.021 369 Y HN 0.111 nan 8.280 nan 0.000 0.536 370 L N 2.924 123.880 121.223 -0.445 0.000 2.404 370 L HA 0.132 4.471 4.340 -0.002 0.000 0.277 370 L C -0.232 176.559 176.870 -0.132 0.000 1.184 370 L CA 0.010 54.669 54.840 -0.303 0.000 1.013 370 L CB -0.032 41.755 42.059 -0.454 0.000 1.318 370 L HN 0.101 nan 8.230 nan 0.000 0.435 371 D N 2.762 123.136 120.400 -0.042 0.000 2.652 371 D HA 0.079 4.718 4.640 -0.002 0.000 0.247 371 D C 1.312 177.596 176.300 -0.027 0.000 1.232 371 D CA 0.276 54.259 54.000 -0.029 0.000 0.863 371 D CB 0.528 41.325 40.800 -0.005 0.000 1.023 371 D HN 0.665 nan 8.370 nan 0.000 0.474 372 G N -0.024 108.751 108.800 -0.043 0.000 3.581 372 G HA2 0.154 4.113 3.960 -0.002 0.000 0.248 372 G HA3 0.154 4.113 3.960 -0.002 0.000 0.248 372 G C 0.769 175.646 174.900 -0.038 0.000 1.037 372 G CA -0.331 44.752 45.100 -0.029 0.000 0.902 372 G HN 0.327 nan 8.290 nan 0.000 0.512 373 I N 0.000 120.534 120.570 -0.059 0.000 2.984 373 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 373 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 373 I CB 0.000 37.950 38.000 -0.083 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494