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_G 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 0.000 176.112 176.300 -0.314 0.000 1.140 1 M CA 0.000 55.181 55.300 -0.199 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 F N 3.318 123.255 119.950 -0.021 0.000 2.421 2 F HA 0.615 5.141 4.527 -0.001 0.000 0.337 2 F C 0.746 176.518 175.800 -0.046 0.000 1.105 2 F CA -0.570 57.412 58.000 -0.030 0.000 1.049 2 F CB 1.089 40.082 39.000 -0.011 0.000 1.139 2 F HN 0.513 nan 8.300 nan 0.000 0.479 3 R N 4.248 124.778 120.500 0.050 0.000 2.207 3 R HA 0.636 4.975 4.340 -0.001 0.000 0.334 3 R C -1.250 175.091 176.300 0.069 0.000 1.013 3 R CA -0.259 55.788 56.100 -0.087 0.000 0.858 3 R CB 0.370 30.389 30.300 -0.469 0.000 1.094 3 R HN 0.757 nan 8.270 nan 0.000 0.457 4 I N 4.924 125.606 120.570 0.187 0.000 2.493 4 I HA 0.327 4.496 4.170 -0.001 0.000 0.298 4 I C -0.854 175.480 176.117 0.361 0.000 0.998 4 I CA -1.278 60.163 61.300 0.234 0.000 1.137 4 I CB 1.943 40.015 38.000 0.120 0.000 1.310 4 I HN 0.459 nan 8.210 nan 0.000 0.445 5 L N 5.602 126.960 121.223 0.225 0.000 2.325 5 L HA 0.540 4.879 4.340 -0.001 0.000 0.281 5 L C 0.041 177.006 176.870 0.158 0.000 1.004 5 L CA 0.088 55.040 54.840 0.186 0.000 0.823 5 L CB 1.708 43.635 42.059 -0.220 0.000 1.236 5 L HN 0.736 nan 8.230 nan 0.000 0.415 6 T N 3.180 117.845 114.554 0.185 0.000 2.867 6 T HA 0.726 5.076 4.350 -0.001 0.000 0.282 6 T C -0.186 174.558 174.700 0.072 0.000 1.000 6 T CA -0.529 61.635 62.100 0.106 0.000 1.042 6 T CB 0.924 69.842 68.868 0.082 0.000 0.973 6 T HN 0.473 nan 8.240 nan 0.000 0.465 7 I N 3.427 124.016 120.570 0.032 0.000 2.439 7 I HA 0.384 4.553 4.170 -0.001 0.000 0.285 7 I C -0.198 175.901 176.117 -0.029 0.000 1.021 7 I CA -0.827 60.463 61.300 -0.016 0.000 1.091 7 I CB 1.667 39.637 38.000 -0.049 0.000 1.242 7 I HN 0.638 nan 8.210 nan 0.000 0.439 8 N N 8.155 126.838 118.700 -0.028 0.000 2.804 8 N HA 0.382 5.121 4.740 -0.001 0.000 0.251 8 N C -2.854 172.651 175.510 -0.007 0.000 1.250 8 N CA -1.583 51.457 53.050 -0.017 0.000 0.820 8 N CB 1.666 40.154 38.487 0.002 0.000 1.156 8 N HN 0.183 nan 8.380 nan 0.000 0.512 9 P HA 0.244 nan 4.420 nan 0.000 0.276 9 P C -0.029 177.292 177.300 0.035 0.000 1.235 9 P CA -0.071 63.029 63.100 0.000 0.000 0.772 9 P CB 1.147 32.827 31.700 -0.033 0.000 0.871 10 G N 0.832 109.663 108.800 0.051 0.000 2.644 10 G HA2 0.323 4.282 3.960 -0.001 0.000 0.307 10 G HA3 0.323 4.282 3.960 -0.001 0.000 0.307 10 G C 0.794 175.704 174.900 0.016 0.000 1.250 10 G CA -0.462 44.671 45.100 0.054 0.000 0.996 10 G HN 0.283 nan 8.290 nan 0.000 0.489 11 S N -0.834 114.846 115.700 -0.035 0.000 2.368 11 S HA -0.142 4.327 4.470 -0.001 0.000 0.225 11 S C 2.308 176.915 174.600 0.013 0.000 1.030 11 S CA 2.126 60.274 58.200 -0.087 0.000 0.999 11 S CB -0.163 62.973 63.200 -0.106 0.000 0.844 11 S HN 0.909 nan 8.310 nan 0.000 0.459 12 T N -1.836 112.750 114.554 0.054 0.000 2.975 12 T HA 0.326 4.675 4.350 -0.001 0.000 0.261 12 T C 0.540 175.281 174.700 0.068 0.000 0.984 12 T CA 0.251 62.405 62.100 0.090 0.000 0.911 12 T CB 0.263 69.165 68.868 0.056 0.000 1.127 12 T HN 0.379 nan 8.240 nan 0.000 0.514 13 S N 0.361 116.081 115.700 0.034 0.000 2.811 13 S HA 0.779 5.248 4.470 -0.001 0.000 0.311 13 S C -1.172 173.433 174.600 0.008 0.000 1.152 13 S CA -0.677 57.464 58.200 -0.098 0.000 0.864 13 S CB 1.906 65.069 63.200 -0.062 0.000 1.226 13 S HN 0.134 nan 8.310 nan 0.000 0.541 14 T N 1.144 115.694 114.554 -0.005 0.000 3.335 14 T HA 0.434 4.783 4.350 -0.001 0.000 0.321 14 T C -1.369 173.381 174.700 0.084 0.000 0.960 14 T CA -0.660 61.482 62.100 0.070 0.000 1.034 14 T CB 1.084 70.028 68.868 0.127 0.000 1.040 14 T HN 0.596 nan 8.240 nan 0.000 0.454 15 K N 3.023 123.443 120.400 0.032 0.000 2.159 15 K HA 0.753 5.072 4.320 -0.001 0.000 0.266 15 K C -0.807 175.760 176.600 -0.055 0.000 0.975 15 K CA -0.709 55.583 56.287 0.009 0.000 0.865 15 K CB 1.557 34.066 32.500 0.015 0.000 1.087 15 K HN 0.411 nan 8.250 nan 0.000 0.446 16 L N 1.256 122.373 121.223 -0.176 0.000 2.354 16 L HA 0.543 4.882 4.340 -0.001 0.000 0.264 16 L C -0.501 176.250 176.870 -0.199 0.000 1.008 16 L CA -0.722 53.918 54.840 -0.334 0.000 0.819 16 L CB 2.243 43.763 42.059 -0.898 0.000 1.339 16 L HN 0.776 nan 8.230 nan 0.000 0.420 17 S N 1.189 116.958 115.700 0.115 0.000 2.547 17 S HA 0.725 5.194 4.470 -0.001 0.000 0.270 17 S C -1.226 173.688 174.600 0.524 0.000 1.150 17 S CA -0.777 57.650 58.200 0.379 0.000 0.850 17 S CB 1.658 65.114 63.200 0.428 0.000 1.118 17 S HN 0.454 nan 8.310 nan 0.000 0.461 18 I N 2.217 123.064 120.570 0.462 0.000 2.436 18 I HA 0.536 4.705 4.170 -0.001 0.000 0.289 18 I C -1.420 174.830 176.117 0.222 0.000 1.010 18 I CA -0.549 60.998 61.300 0.411 0.000 1.098 18 I CB 1.422 39.605 38.000 0.305 0.000 1.266 18 I HN 0.556 nan 8.210 nan 0.000 0.434 19 F N 3.680 123.695 119.950 0.107 0.000 2.508 19 F HA 0.438 4.965 4.527 -0.001 0.000 0.325 19 F C 0.154 175.963 175.800 0.016 0.000 1.090 19 F CA -0.758 57.277 58.000 0.060 0.000 0.945 19 F CB 1.829 40.865 39.000 0.061 0.000 1.156 19 F HN 0.335 nan 8.300 nan 0.000 0.463 20 E N 2.896 123.190 120.200 0.156 0.000 2.207 20 E HA 0.294 4.643 4.350 -0.001 0.000 0.250 20 E C -0.912 175.771 176.600 0.139 0.000 0.890 20 E CA -0.478 55.975 56.400 0.088 0.000 0.749 20 E CB 1.151 30.858 29.700 0.011 0.000 1.193 20 E HN 0.585 nan 8.360 nan 0.000 0.423 21 D N 2.059 122.568 120.400 0.182 0.000 3.639 21 D HA -0.243 4.396 4.640 -0.001 0.000 0.162 21 D C 0.682 177.097 176.300 0.192 0.000 1.054 21 D CA 1.493 55.600 54.000 0.179 0.000 1.085 21 D CB -0.262 40.619 40.800 0.134 0.000 0.547 21 D HN 0.499 nan 8.370 nan 0.000 0.595 22 E N 0.547 120.842 120.200 0.157 0.000 2.478 22 E HA 0.135 4.484 4.350 -0.001 0.000 0.194 22 E C 0.341 177.081 176.600 0.233 0.000 1.045 22 E CA 0.433 56.944 56.400 0.186 0.000 0.868 22 E CB 0.125 29.891 29.700 0.111 0.000 0.885 22 E HN 0.172 nan 8.360 nan 0.000 0.505 23 R N 0.846 121.437 120.500 0.151 0.000 2.265 23 R HA 0.348 4.687 4.340 -0.001 0.000 0.319 23 R C -0.238 175.958 176.300 -0.173 0.000 1.006 23 R CA -0.373 55.741 56.100 0.024 0.000 0.880 23 R CB 1.027 31.327 30.300 0.000 0.000 1.077 23 R HN 0.125 nan 8.270 nan 0.000 0.454 24 M N 4.534 123.859 119.600 -0.458 0.000 2.143 24 M HA 0.031 4.510 4.480 -0.001 0.000 0.348 24 M C 0.852 176.919 176.300 -0.390 0.000 1.375 24 M CA -0.159 54.583 55.300 -0.929 0.000 1.124 24 M CB 0.969 32.957 32.600 -1.021 0.000 1.669 24 M HN 0.644 nan 8.290 nan 0.000 0.469 25 V N 1.832 121.584 119.914 -0.270 0.000 3.354 25 V HA 0.345 4.465 4.120 -0.001 0.000 0.258 25 V C 0.408 176.476 176.094 -0.044 0.000 1.159 25 V CA 0.640 62.880 62.300 -0.099 0.000 1.125 25 V CB -0.638 31.170 31.823 -0.025 0.000 0.774 25 V HN 0.888 nan 8.190 nan 0.000 0.464 26 K N 0.583 120.966 120.400 -0.029 0.000 2.598 26 K HA 0.573 4.892 4.320 -0.001 0.000 0.271 26 K C -1.649 175.093 176.600 0.236 0.000 0.947 26 K CA -0.505 55.835 56.287 0.089 0.000 0.854 26 K CB 2.135 34.680 32.500 0.076 0.000 1.401 26 K HN 0.364 nan 8.250 nan 0.000 0.415 27 M N 1.163 120.942 119.600 0.298 0.000 2.426 27 M HA 0.441 4.920 4.480 -0.001 0.000 0.289 27 M C -2.161 174.279 176.300 0.233 0.000 1.168 27 M CA -0.309 55.166 55.300 0.293 0.000 0.933 27 M CB 2.188 34.868 32.600 0.133 0.000 1.750 27 M HN 0.542 nan 8.290 nan 0.000 0.494 28 Q N 1.667 121.522 119.800 0.092 0.000 2.353 28 Q HA 0.527 4.867 4.340 -0.001 0.000 0.275 28 Q C -1.978 173.902 176.000 -0.200 0.000 1.029 28 Q CA -0.639 55.120 55.803 -0.073 0.000 0.848 28 Q CB 1.986 30.718 28.738 -0.010 0.000 1.390 28 Q HN 0.912 nan 8.270 nan 0.000 0.401 29 N N 3.546 122.084 118.700 -0.269 0.000 2.518 29 N HA 0.307 5.046 4.740 -0.001 0.000 0.254 29 N C -1.778 173.570 175.510 -0.269 0.000 0.979 29 N CA -0.165 52.787 53.050 -0.163 0.000 0.930 29 N CB 0.473 38.905 38.487 -0.092 0.000 1.152 29 N HN 0.384 nan 8.380 nan 0.000 0.505 30 F N 1.554 121.421 119.950 -0.139 0.000 2.404 30 F HA 0.259 4.785 4.527 -0.001 0.000 0.358 30 F C 1.250 176.809 175.800 -0.402 0.000 1.120 30 F CA -0.676 57.216 58.000 -0.181 0.000 1.144 30 F CB 0.922 39.848 39.000 -0.124 0.000 1.133 30 F HN 0.255 nan 8.300 nan 0.000 0.495 31 S N 3.186 118.781 115.700 -0.176 0.000 2.541 31 S HA 0.478 4.947 4.470 -0.001 0.000 0.283 31 S C -0.873 173.585 174.600 -0.236 0.000 1.196 31 S CA -0.854 57.198 58.200 -0.247 0.000 1.062 31 S CB 0.747 63.898 63.200 -0.081 0.000 1.009 31 S HN 0.529 nan 8.310 nan 0.000 0.502 32 H N 1.841 121.000 119.070 0.148 0.000 2.551 32 H HA 0.397 4.952 4.556 -0.001 0.000 0.321 32 H C 0.088 175.483 175.328 0.111 0.000 1.028 32 H CA -0.631 55.524 56.048 0.180 0.000 1.215 32 H CB 1.018 30.921 29.762 0.234 0.000 1.414 32 H HN 0.846 nan 8.280 nan 0.000 0.480 33 S N 3.120 118.940 115.700 0.201 0.000 2.560 33 S HA 0.040 4.509 4.470 -0.001 0.000 0.284 33 S C -1.719 172.944 174.600 0.106 0.000 1.327 33 S CA -0.962 57.312 58.200 0.122 0.000 1.055 33 S CB 1.278 64.538 63.200 0.099 0.000 0.868 33 S HN 0.304 nan 8.310 nan 0.000 0.506 34 P HA -0.123 nan 4.420 nan 0.000 0.221 34 P C 1.006 178.335 177.300 0.048 0.000 1.145 34 P CA 1.052 64.188 63.100 0.060 0.000 0.795 34 P CB 0.057 31.786 31.700 0.048 0.000 0.775 35 D N -0.707 119.720 120.400 0.045 0.000 2.234 35 D HA -0.141 4.498 4.640 -0.001 0.000 0.205 35 D C 1.770 178.083 176.300 0.022 0.000 0.962 35 D CA 0.839 54.856 54.000 0.029 0.000 0.855 35 D CB 0.211 41.028 40.800 0.029 0.000 0.951 35 D HN 0.226 nan 8.370 nan 0.000 0.500 36 E N -0.209 120.015 120.200 0.040 0.000 2.102 36 E HA -0.006 4.343 4.350 -0.001 0.000 0.190 36 E C 2.459 179.064 176.600 0.007 0.000 0.971 36 E CA -0.007 56.400 56.400 0.012 0.000 0.821 36 E CB 0.134 29.870 29.700 0.060 0.000 0.777 36 E HN 0.211 nan 8.360 nan 0.000 0.460 37 L N 0.639 121.887 121.223 0.042 0.000 2.191 37 L HA -0.018 4.322 4.340 -0.001 0.000 0.212 37 L C 1.580 178.545 176.870 0.159 0.000 1.103 37 L CA 0.629 55.504 54.840 0.059 0.000 0.769 37 L CB -0.274 41.808 42.059 0.037 0.000 0.908 37 L HN 0.141 nan 8.230 nan 0.000 0.438 38 G N 0.216 109.061 108.800 0.075 0.000 2.924 38 G HA2 0.134 4.093 3.960 -0.001 0.000 0.273 38 G HA3 0.134 4.093 3.960 -0.001 0.000 0.273 38 G C 0.843 175.734 174.900 -0.016 0.000 0.734 38 G CA -0.043 45.082 45.100 0.042 0.000 2.065 38 G HN 0.321 nan 8.290 nan 0.000 0.580 39 R N 0.894 121.379 120.500 -0.025 0.000 2.320 39 R HA 0.102 4.442 4.340 -0.001 0.000 0.218 39 R C -1.063 174.871 176.300 -0.610 0.000 0.694 39 R CA -0.202 55.698 56.100 -0.335 0.000 0.936 39 R CB 0.344 30.354 30.300 -0.483 0.000 1.574 39 R HN 0.276 nan 8.270 nan 0.000 0.463 40 F N 0.977 120.864 119.950 -0.106 0.000 2.539 40 F HA 0.426 4.952 4.527 -0.001 0.000 0.318 40 F C 1.074 176.833 175.800 -0.067 0.000 1.135 40 F CA -0.930 57.017 58.000 -0.088 0.000 0.915 40 F CB 2.031 40.970 39.000 -0.100 0.000 1.176 40 F HN -0.264 nan 8.300 nan 0.000 0.440 41 Q N 1.812 121.661 119.800 0.081 0.000 1.990 41 Q HA 0.013 4.353 4.340 -0.001 0.000 0.200 41 Q C 0.168 176.191 176.000 0.039 0.000 0.980 41 Q CA 1.356 57.180 55.803 0.035 0.000 0.832 41 Q CB -0.010 28.731 28.738 0.004 0.000 0.897 41 Q HN 0.594 nan 8.270 nan 0.000 0.427 42 K N 0.189 120.616 120.400 0.046 0.000 2.166 42 K HA 0.265 4.585 4.320 -0.001 0.000 0.245 42 K C 1.377 177.988 176.600 0.017 0.000 0.967 42 K CA -0.629 55.667 56.287 0.016 0.000 0.863 42 K CB 1.453 33.953 32.500 0.000 0.000 1.107 42 K HN -0.137 nan 8.250 nan 0.000 0.436 43 I N 1.530 122.084 120.570 -0.026 0.000 2.208 43 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 43 I C 2.134 178.210 176.117 -0.069 0.000 1.097 43 I CA 1.356 62.615 61.300 -0.067 0.000 1.363 43 I CB -0.822 37.133 38.000 -0.074 0.000 1.051 43 I HN 0.609 nan 8.210 nan 0.000 0.413 44 L N 1.217 122.417 121.223 -0.038 0.000 2.349 44 L HA -0.203 4.136 4.340 -0.001 0.000 0.220 44 L C 1.853 178.723 176.870 -0.001 0.000 1.130 44 L CA 1.782 56.603 54.840 -0.031 0.000 0.791 44 L CB -0.827 41.218 42.059 -0.023 0.000 0.918 44 L HN 0.219 nan 8.230 nan 0.000 0.444 45 D N -0.931 119.499 120.400 0.050 0.000 2.269 45 D HA -0.156 4.484 4.640 -0.001 0.000 0.208 45 D C 1.842 178.271 176.300 0.216 0.000 0.963 45 D CA 0.826 54.937 54.000 0.184 0.000 0.864 45 D CB 0.071 41.056 40.800 0.308 0.000 0.936 45 D HN 0.594 nan 8.370 nan 0.000 0.505 46 Q N 0.129 119.834 119.800 -0.157 0.000 2.435 46 Q HA -0.021 4.318 4.340 -0.001 0.000 0.207 46 Q C 1.993 177.908 176.000 -0.142 0.000 0.956 46 Q CA -0.166 55.337 55.803 -0.500 0.000 0.917 46 Q CB 0.127 28.484 28.738 -0.636 0.000 0.997 46 Q HN 0.134 nan 8.270 nan 0.000 0.497 47 L N 1.633 122.812 121.223 -0.073 0.000 1.991 47 L HA -0.300 4.040 4.340 -0.001 0.000 0.221 47 L C 1.698 178.546 176.870 -0.036 0.000 1.079 47 L CA 2.106 56.908 54.840 -0.064 0.000 0.778 47 L CB -0.344 41.687 42.059 -0.046 0.000 0.893 47 L HN 0.069 nan 8.230 nan 0.000 0.437 48 E N -1.172 119.051 120.200 0.038 0.000 2.110 48 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 48 E C 1.892 178.546 176.600 0.090 0.000 0.988 48 E CA 1.437 57.876 56.400 0.064 0.000 0.804 48 E CB -0.548 29.215 29.700 0.105 0.000 0.745 48 E HN 0.574 nan 8.360 nan 0.000 0.458 49 F N 1.514 121.440 119.950 -0.039 0.000 2.075 49 F HA -0.165 4.361 4.527 -0.001 0.000 0.297 49 F C 1.898 177.607 175.800 -0.152 0.000 1.113 49 F CA 1.428 59.382 58.000 -0.077 0.000 1.218 49 F CB 0.012 38.915 39.000 -0.162 0.000 0.984 49 F HN -0.120 nan 8.300 nan 0.000 0.472 50 R N 0.675 120.965 120.500 -0.349 0.000 2.073 50 R HA -0.176 4.163 4.340 -0.001 0.000 0.234 50 R C 2.244 178.364 176.300 -0.301 0.000 1.134 50 R CA 1.617 57.466 56.100 -0.419 0.000 0.952 50 R CB -1.423 28.727 30.300 -0.250 0.000 0.850 50 R HN 0.488 nan 8.270 nan 0.000 0.433 51 E N 1.170 121.256 120.200 -0.189 0.000 2.085 51 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 51 E C 1.973 178.555 176.600 -0.029 0.000 0.994 51 E CA 1.369 57.707 56.400 -0.103 0.000 0.801 51 E CB 0.042 29.692 29.700 -0.082 0.000 0.743 51 E HN 0.213 nan 8.360 nan 0.000 0.453 52 K N 0.408 120.758 120.400 -0.084 0.000 2.063 52 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 52 K C 2.137 178.659 176.600 -0.129 0.000 1.048 52 K CA 1.540 57.788 56.287 -0.066 0.000 0.928 52 K CB -0.123 32.347 32.500 -0.051 0.000 0.713 52 K HN 0.203 nan 8.250 nan 0.000 0.442 53 I N 0.716 121.112 120.570 -0.291 0.000 2.315 53 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 53 I C 2.484 178.407 176.117 -0.324 0.000 1.117 53 I CA 0.938 61.980 61.300 -0.431 0.000 1.404 53 I CB -0.377 37.194 38.000 -0.716 0.000 1.071 53 I HN 0.237 nan 8.210 nan 0.000 0.419 54 A N 1.076 123.792 122.820 -0.173 0.000 1.865 54 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 54 A C 2.435 180.116 177.584 0.161 0.000 1.191 54 A CA 1.552 53.607 52.037 0.030 0.000 0.623 54 A CB -0.605 18.490 19.000 0.159 0.000 0.826 54 A HN 0.282 nan 8.150 nan 0.000 0.444 55 R N -1.280 119.292 120.500 0.120 0.000 2.080 55 R HA -0.206 4.133 4.340 -0.001 0.000 0.236 55 R C 2.555 178.886 176.300 0.052 0.000 1.137 55 R CA 1.813 57.918 56.100 0.008 0.000 0.943 55 R CB -0.388 29.895 30.300 -0.029 0.000 0.846 55 R HN 0.650 nan 8.270 nan 0.000 0.431 56 Q N 0.254 120.082 119.800 0.047 0.000 2.062 56 Q HA -0.236 4.104 4.340 -0.001 0.000 0.209 56 Q C 1.702 177.796 176.000 0.156 0.000 0.996 56 Q CA 2.008 57.854 55.803 0.071 0.000 0.859 56 Q CB -0.465 28.296 28.738 0.039 0.000 0.920 56 Q HN 0.263 nan 8.270 nan 0.000 0.415 57 F N -0.478 119.499 119.950 0.045 0.000 2.015 57 F HA -0.298 4.228 4.527 -0.001 0.000 0.297 57 F C 2.016 177.915 175.800 0.165 0.000 1.141 57 F CA 2.028 60.123 58.000 0.158 0.000 1.192 57 F CB -0.888 38.211 39.000 0.166 0.000 0.957 57 F HN -0.005 nan 8.300 nan 0.000 0.491 58 V N 0.465 120.510 119.914 0.219 0.000 2.287 58 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 58 V C 2.346 178.512 176.094 0.121 0.000 1.053 58 V CA 2.315 64.719 62.300 0.173 0.000 1.027 58 V CB -0.852 31.102 31.823 0.218 0.000 0.646 58 V HN 0.398 nan 8.190 nan 0.000 0.447 59 E N -0.025 120.223 120.200 0.080 0.000 2.049 59 E HA -0.261 4.089 4.350 -0.001 0.000 0.198 59 E C 1.672 178.286 176.600 0.023 0.000 1.007 59 E CA 1.455 57.885 56.400 0.050 0.000 0.809 59 E CB -0.177 29.541 29.700 0.030 0.000 0.749 59 E HN 0.507 nan 8.360 nan 0.000 0.450 60 E N -0.204 120.002 120.200 0.010 0.000 2.352 60 E HA -0.053 4.296 4.350 -0.001 0.000 0.197 60 E C 0.606 177.170 176.600 -0.060 0.000 1.224 60 E CA 0.550 56.941 56.400 -0.015 0.000 1.118 60 E CB -0.228 29.479 29.700 0.011 0.000 1.198 60 E HN 0.321 nan 8.360 nan 0.000 0.454 61 T N -6.553 107.965 114.554 -0.059 0.000 3.130 61 T HA 0.380 4.729 4.350 -0.001 0.000 0.288 61 T C 1.457 176.016 174.700 -0.234 0.000 0.936 61 T CA 0.219 62.254 62.100 -0.109 0.000 0.897 61 T CB 0.687 69.560 68.868 0.009 0.000 1.178 61 T HN 0.169 nan 8.240 nan 0.000 0.543 62 G N 1.039 109.750 108.800 -0.148 0.000 2.454 62 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.225 62 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.225 62 G C 0.051 174.873 174.900 -0.130 0.000 1.138 62 G CA -0.052 44.935 45.100 -0.188 0.000 0.667 62 G HN 0.572 nan 8.290 nan 0.000 0.512 63 Y N 2.173 122.457 120.300 -0.027 0.000 2.285 63 Y HA 0.399 4.948 4.550 -0.001 0.000 0.356 63 Y C 1.354 177.288 175.900 0.058 0.000 1.267 63 Y CA 0.498 58.587 58.100 -0.019 0.000 1.574 63 Y CB 0.373 38.799 38.460 -0.056 0.000 1.378 63 Y HN 0.771 nan 8.280 nan 0.000 0.679 64 S N -1.310 114.575 115.700 0.308 0.000 2.564 64 S HA 0.380 4.850 4.470 -0.001 0.000 0.274 64 S C 0.041 174.851 174.600 0.350 0.000 1.124 64 S CA -0.991 57.349 58.200 0.233 0.000 0.869 64 S CB 0.954 64.232 63.200 0.131 0.000 1.105 64 S HN 0.617 nan 8.310 nan 0.000 0.472 65 L N 1.215 122.574 121.223 0.226 0.000 2.357 65 L HA -0.128 4.211 4.340 -0.001 0.000 0.220 65 L C 2.002 179.114 176.870 0.404 0.000 1.123 65 L CA 1.186 56.176 54.840 0.249 0.000 0.782 65 L CB -0.644 41.374 42.059 -0.070 0.000 0.910 65 L HN 0.767 nan 8.230 nan 0.000 0.442 66 S N -1.199 114.663 115.700 0.270 0.000 2.575 66 S HA -0.008 4.461 4.470 -0.001 0.000 0.215 66 S C 1.579 176.282 174.600 0.171 0.000 0.966 66 S CA 0.647 58.971 58.200 0.207 0.000 0.911 66 S CB 0.138 63.411 63.200 0.122 0.000 0.780 66 S HN 0.544 nan 8.310 nan 0.000 0.514 67 S N 0.590 116.395 115.700 0.176 0.000 2.583 67 S HA 0.409 4.879 4.470 -0.001 0.000 0.239 67 S C -0.153 174.272 174.600 -0.293 0.000 0.966 67 S CA -0.596 57.580 58.200 -0.040 0.000 0.973 67 S CB -0.411 62.757 63.200 -0.054 0.000 0.794 67 S HN 0.185 nan 8.310 nan 0.000 0.463 68 F N 0.657 120.544 119.950 -0.105 0.000 2.507 68 F HA 0.535 5.062 4.527 -0.001 0.000 0.327 68 F C 1.365 177.067 175.800 -0.162 0.000 1.068 68 F CA -1.010 56.859 58.000 -0.219 0.000 0.965 68 F CB 1.940 40.651 39.000 -0.481 0.000 1.192 68 F HN -0.049 nan 8.300 nan 0.000 0.476 69 S N 0.749 116.489 115.700 0.067 0.000 2.503 69 S HA 0.566 5.035 4.470 -0.001 0.000 0.217 69 S C 0.156 174.815 174.600 0.099 0.000 0.999 69 S CA 0.433 58.711 58.200 0.131 0.000 0.914 69 S CB 0.167 63.541 63.200 0.291 0.000 0.782 69 S HN 0.703 nan 8.310 nan 0.000 0.520 70 A N 0.619 123.413 122.820 -0.043 0.000 2.569 70 A HA 0.640 4.959 4.320 -0.001 0.000 0.292 70 A C -2.078 175.342 177.584 -0.273 0.000 1.032 70 A CA -0.827 51.190 52.037 -0.034 0.000 0.669 70 A CB 0.377 19.521 19.000 0.241 0.000 1.290 70 A HN 0.141 nan 8.150 nan 0.000 0.422 71 F N 0.577 120.609 119.950 0.136 0.000 2.482 71 F HA 0.653 5.179 4.527 -0.001 0.000 0.331 71 F C 0.080 175.933 175.800 0.089 0.000 1.115 71 F CA -0.683 57.364 58.000 0.079 0.000 0.955 71 F CB 2.381 41.406 39.000 0.041 0.000 1.136 71 F HN 0.353 nan 8.300 nan 0.000 0.452 72 V N 2.185 122.226 119.914 0.211 0.000 2.656 72 V HA 0.753 4.872 4.120 -0.001 0.000 0.307 72 V C -0.552 175.583 176.094 0.068 0.000 1.051 72 V CA -0.729 61.657 62.300 0.142 0.000 0.893 72 V CB 1.955 33.830 31.823 0.087 0.000 0.999 72 V HN 0.864 nan 8.190 nan 0.000 0.426 73 S N 3.732 119.449 115.700 0.029 0.000 2.697 73 S HA 0.732 5.201 4.470 -0.001 0.000 0.289 73 S C -0.630 173.941 174.600 -0.049 0.000 1.149 73 S CA -1.024 57.163 58.200 -0.022 0.000 0.850 73 S CB 2.053 65.220 63.200 -0.055 0.000 1.151 73 S HN 0.671 nan 8.310 nan 0.000 0.491 74 R N -0.269 120.188 120.500 -0.072 0.000 2.539 74 R HA 0.484 4.823 4.340 -0.001 0.000 0.275 74 R C 0.608 176.824 176.300 -0.139 0.000 1.077 74 R CA 0.053 56.091 56.100 -0.104 0.000 1.097 74 R CB 0.213 30.450 30.300 -0.104 0.000 1.018 74 R HN 0.912 nan 8.270 nan 0.000 0.483 75 G N 1.038 109.732 108.800 -0.177 0.000 2.378 75 G HA2 0.307 4.266 3.960 -0.001 0.000 0.255 75 G HA3 0.307 4.266 3.960 -0.001 0.000 0.255 75 G C 0.183 174.933 174.900 -0.250 0.000 1.270 75 G CA -0.284 44.680 45.100 -0.227 0.000 0.876 75 G HN 0.736 nan 8.290 nan 0.000 0.521 76 G N 0.454 109.104 108.800 -0.250 0.000 2.504 76 G HA2 0.346 4.306 3.960 -0.001 0.000 0.257 76 G HA3 0.346 4.306 3.960 -0.001 0.000 0.257 76 G C 0.506 175.252 174.900 -0.256 0.000 1.451 76 G CA -0.957 44.002 45.100 -0.234 0.000 1.059 76 G HN 0.596 nan 8.290 nan 0.000 0.550 77 L N 1.239 122.335 121.223 -0.212 0.000 2.672 77 L HA 0.220 4.559 4.340 -0.001 0.000 0.238 77 L C 0.437 177.205 176.870 -0.170 0.000 1.392 77 L CA -0.275 54.453 54.840 -0.188 0.000 1.238 77 L CB -1.007 40.971 42.059 -0.135 0.000 1.548 77 L HN 0.170 nan 8.230 nan 0.000 0.423 78 L N -0.978 120.113 121.223 -0.219 0.000 2.464 78 L HA 0.170 4.510 4.340 -0.001 0.000 0.224 78 L C 0.592 177.413 176.870 -0.083 0.000 1.219 78 L CA -0.418 54.304 54.840 -0.195 0.000 0.831 78 L CB 0.282 42.105 42.059 -0.394 0.000 1.284 78 L HN 0.237 nan 8.230 nan 0.000 0.522 79 D N -0.414 120.028 120.400 0.069 0.000 2.283 79 D HA 0.229 4.868 4.640 -0.001 0.000 0.248 79 D C -2.268 173.966 176.300 -0.111 0.000 1.072 79 D CA -1.133 52.870 54.000 0.004 0.000 0.929 79 D CB 0.825 41.654 40.800 0.050 0.000 1.182 79 D HN 0.180 nan 8.370 nan 0.000 0.433 80 P HA -0.014 nan 4.420 nan 0.000 0.259 80 P C -0.553 176.330 177.300 -0.695 0.000 1.163 80 P CA 0.792 63.500 63.100 -0.654 0.000 0.760 80 P CB 0.182 31.270 31.700 -1.020 0.000 0.762 81 I N 0.244 120.415 120.570 -0.665 0.000 3.093 81 I HA 0.653 4.822 4.170 -0.001 0.000 0.308 81 I C -3.000 172.963 176.117 -0.257 0.000 1.303 81 I CA -3.342 57.732 61.300 -0.376 0.000 0.975 81 I CB 2.225 40.138 38.000 -0.145 0.000 1.286 81 I HN 0.022 nan 8.210 nan 0.000 0.459 82 P HA 0.275 nan 4.420 nan 0.000 0.288 82 P C -0.212 177.199 177.300 0.185 0.000 1.291 82 P CA -0.129 63.063 63.100 0.153 0.000 0.766 82 P CB 0.295 32.134 31.700 0.232 0.000 1.242 83 G N -2.448 106.450 108.800 0.163 0.000 2.488 83 G HA2 0.613 4.572 3.960 -0.001 0.000 0.318 83 G HA3 0.613 4.572 3.960 -0.001 0.000 0.318 83 G C -0.327 174.683 174.900 0.183 0.000 1.188 83 G CA -0.277 44.917 45.100 0.157 0.000 0.944 83 G HN 0.768 nan 8.290 nan 0.000 0.495 84 G N -2.350 106.544 108.800 0.158 0.000 2.334 84 G HA2 0.332 4.291 3.960 -0.001 0.000 0.315 84 G HA3 0.332 4.291 3.960 -0.001 0.000 0.315 84 G C -1.421 173.533 174.900 0.091 0.000 1.284 84 G CA -0.211 44.912 45.100 0.039 0.000 0.985 84 G HN 1.295 nan 8.290 nan 0.000 0.504 85 V N 1.271 121.152 119.914 -0.055 0.000 2.328 85 V HA 0.590 4.709 4.120 -0.001 0.000 0.278 85 V C -0.679 175.430 176.094 0.025 0.000 1.021 85 V CA -0.565 61.742 62.300 0.013 0.000 0.838 85 V CB 0.442 32.179 31.823 -0.145 0.000 0.999 85 V HN 0.571 nan 8.190 nan 0.000 0.447 86 Y N 3.757 124.113 120.300 0.094 0.000 2.419 86 Y HA 0.577 5.126 4.550 -0.001 0.000 0.328 86 Y C 0.229 176.256 175.900 0.212 0.000 1.162 86 Y CA -1.185 56.998 58.100 0.137 0.000 1.174 86 Y CB 1.344 39.861 38.460 0.096 0.000 1.228 86 Y HN 0.412 nan 8.280 nan 0.000 0.473 87 L N 2.661 124.071 121.223 0.310 0.000 2.290 87 L HA 0.300 4.639 4.340 -0.001 0.000 0.284 87 L C -0.632 176.279 176.870 0.067 0.000 1.078 87 L CA -0.891 54.023 54.840 0.124 0.000 0.815 87 L CB 0.842 42.946 42.059 0.075 0.000 1.162 87 L HN 0.391 nan 8.230 nan 0.000 0.435 88 V N 3.108 123.004 119.914 -0.029 0.000 2.400 88 V HA -0.035 4.084 4.120 -0.001 0.000 0.263 88 V C 0.027 176.061 176.094 -0.099 0.000 1.026 88 V CA -0.275 61.978 62.300 -0.079 0.000 1.077 88 V CB -0.304 31.462 31.823 -0.096 0.000 1.054 88 V HN 0.758 nan 8.190 nan 0.000 0.477 89 D N 3.182 123.541 120.400 -0.069 0.000 2.384 89 D HA 0.511 5.151 4.640 -0.001 0.000 0.250 89 D C 1.426 177.650 176.300 -0.127 0.000 1.029 89 D CA -0.092 53.872 54.000 -0.060 0.000 0.990 89 D CB 1.376 42.200 40.800 0.042 0.000 1.175 89 D HN 0.261 nan 8.370 nan 0.000 0.532 90 G N -0.027 108.710 108.800 -0.105 0.000 2.574 90 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.220 90 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.220 90 G C 1.265 176.130 174.900 -0.059 0.000 1.173 90 G CA 1.312 46.349 45.100 -0.104 0.000 0.772 90 G HN 0.488 nan 8.290 nan 0.000 0.585 91 L N 0.509 121.742 121.223 0.017 0.000 2.043 91 L HA -0.047 4.293 4.340 -0.001 0.000 0.212 91 L C 2.739 179.663 176.870 0.091 0.000 1.075 91 L CA 2.651 57.538 54.840 0.078 0.000 0.752 91 L CB -0.416 41.724 42.059 0.135 0.000 0.891 91 L HN 0.421 nan 8.230 nan 0.000 0.432 92 M N -1.348 118.273 119.600 0.035 0.000 2.229 92 M HA -0.151 4.328 4.480 -0.001 0.000 0.264 92 M C 1.758 177.936 176.300 -0.205 0.000 1.063 92 M CA 1.761 56.936 55.300 -0.207 0.000 1.114 92 M CB -0.116 32.242 32.600 -0.403 0.000 1.387 92 M HN 0.326 nan 8.290 nan 0.000 0.420 93 I N -0.539 119.920 120.570 -0.186 0.000 3.578 93 I HA -0.085 4.084 4.170 -0.001 0.000 0.295 93 I C 2.158 178.206 176.117 -0.116 0.000 1.280 93 I CA 0.394 61.581 61.300 -0.188 0.000 1.347 93 I CB -0.382 37.442 38.000 -0.294 0.000 1.051 93 I HN 0.338 nan 8.210 nan 0.000 0.460 94 K N 1.048 121.399 120.400 -0.082 0.000 2.166 94 K HA -0.026 4.293 4.320 -0.001 0.000 0.201 94 K C 1.935 178.512 176.600 -0.038 0.000 1.052 94 K CA 1.081 57.341 56.287 -0.045 0.000 0.969 94 K CB 0.196 32.683 32.500 -0.021 0.000 0.761 94 K HN 0.110 nan 8.250 nan 0.000 0.459 95 T N 1.926 116.458 114.554 -0.038 0.000 2.770 95 T HA -0.037 4.313 4.350 -0.001 0.000 0.263 95 T C 1.802 176.461 174.700 -0.068 0.000 1.039 95 T CA 0.991 63.072 62.100 -0.032 0.000 1.142 95 T CB -0.096 68.771 68.868 -0.001 0.000 0.868 95 T HN 0.111 nan 8.240 nan 0.000 0.435 96 L N 0.460 121.619 121.223 -0.108 0.000 2.083 96 L HA -0.066 4.273 4.340 -0.001 0.000 0.209 96 L C 2.668 179.490 176.870 -0.082 0.000 1.083 96 L CA 1.319 56.092 54.840 -0.112 0.000 0.752 96 L CB -0.448 41.523 42.059 -0.147 0.000 0.899 96 L HN 0.210 nan 8.230 nan 0.000 0.433 97 K N -0.063 120.294 120.400 -0.072 0.000 2.057 97 K HA -0.122 4.197 4.320 -0.001 0.000 0.206 97 K C 2.370 178.944 176.600 -0.042 0.000 1.050 97 K CA 1.633 57.888 56.287 -0.054 0.000 0.935 97 K CB -0.151 32.320 32.500 -0.047 0.000 0.715 97 K HN 0.362 nan 8.250 nan 0.000 0.439 98 S N -0.061 115.616 115.700 -0.039 0.000 2.402 98 S HA -0.060 4.410 4.470 -0.001 0.000 0.229 98 S C 1.606 176.185 174.600 -0.034 0.000 1.021 98 S CA 0.910 59.092 58.200 -0.031 0.000 0.974 98 S CB -0.500 62.686 63.200 -0.024 0.000 0.800 98 S HN 0.449 nan 8.310 nan 0.000 0.484 99 G N 2.537 111.313 108.800 -0.041 0.000 2.198 99 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.260 99 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.260 99 G C 0.662 175.541 174.900 -0.036 0.000 1.025 99 G CA 0.742 45.818 45.100 -0.040 0.000 0.769 99 G HN 0.846 nan 8.290 nan 0.000 0.507 100 K N -0.641 119.740 120.400 -0.032 0.000 2.074 100 K HA -0.140 4.179 4.320 -0.001 0.000 0.209 100 K C 1.354 177.938 176.600 -0.027 0.000 1.048 100 K CA 1.638 57.910 56.287 -0.025 0.000 0.926 100 K CB -0.213 32.278 32.500 -0.016 0.000 0.713 100 K HN 0.322 nan 8.250 nan 0.000 0.444 101 N N 1.234 119.913 118.700 -0.035 0.000 2.295 101 N HA 0.159 4.899 4.740 -0.001 0.000 0.221 101 N C -0.005 175.480 175.510 -0.041 0.000 1.129 101 N CA 0.805 53.831 53.050 -0.040 0.000 0.836 101 N CB 1.084 39.539 38.487 -0.053 0.000 1.040 101 N HN 0.521 nan 8.380 nan 0.000 0.494 102 G N 0.614 109.394 108.800 -0.034 0.000 2.539 102 G HA2 -0.130 3.830 3.960 -0.001 0.000 0.686 102 G HA3 -0.130 3.830 3.960 -0.001 0.000 0.686 102 G C -1.386 173.504 174.900 -0.017 0.000 1.258 102 G CA -0.934 44.152 45.100 -0.024 0.000 0.846 102 G HN 0.158 nan 8.290 nan 0.000 0.647 103 E N 0.654 120.852 120.200 -0.003 0.000 2.166 103 E HA 0.601 4.950 4.350 -0.001 0.000 0.275 103 E C -0.477 176.156 176.600 0.056 0.000 0.941 103 E CA -0.826 55.575 56.400 0.003 0.000 0.784 103 E CB 1.941 31.628 29.700 -0.022 0.000 1.115 103 E HN 0.570 nan 8.360 nan 0.000 0.399 104 H N 1.034 120.062 119.070 -0.070 0.000 3.123 104 H HA 0.197 4.752 4.556 -0.001 0.000 0.346 104 H C -0.032 175.251 175.328 -0.076 0.000 1.138 104 H CA -0.047 55.959 56.048 -0.070 0.000 1.273 104 H CB 1.784 31.497 29.762 -0.082 0.000 1.926 104 H HN 0.591 nan 8.280 nan 0.000 0.524 105 A N 3.216 125.935 122.820 -0.168 0.000 2.054 105 A HA -0.224 4.095 4.320 -0.001 0.000 0.223 105 A C 2.348 179.971 177.584 0.066 0.000 1.169 105 A CA 2.321 54.318 52.037 -0.066 0.000 0.655 105 A CB -0.512 18.416 19.000 -0.119 0.000 0.812 105 A HN 0.628 nan 8.150 nan 0.000 0.462 106 S N 0.243 116.140 115.700 0.328 0.000 2.399 106 S HA -0.185 4.284 4.470 -0.001 0.000 0.231 106 S C 1.816 176.403 174.600 -0.021 0.000 1.022 106 S CA 1.456 59.729 58.200 0.121 0.000 0.983 106 S CB -0.634 62.550 63.200 -0.026 0.000 0.803 106 S HN 0.717 nan 8.310 nan 0.000 0.480 107 N N 1.468 120.159 118.700 -0.016 0.000 2.289 107 N HA -0.011 4.729 4.740 -0.001 0.000 0.184 107 N C 1.673 177.126 175.510 -0.095 0.000 1.016 107 N CA 0.990 53.993 53.050 -0.079 0.000 0.872 107 N CB -0.464 37.983 38.487 -0.065 0.000 0.973 107 N HN 0.458 nan 8.380 nan 0.000 0.433 108 L N 0.489 121.662 121.223 -0.083 0.000 2.141 108 L HA -0.047 4.293 4.340 -0.001 0.000 0.209 108 L C 2.550 179.340 176.870 -0.133 0.000 1.094 108 L CA 0.977 55.752 54.840 -0.108 0.000 0.763 108 L CB -1.035 40.959 42.059 -0.109 0.000 0.908 108 L HN 0.146 nan 8.230 nan 0.000 0.437 109 G N 0.514 109.243 108.800 -0.118 0.000 2.672 109 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.218 109 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.218 109 G C 1.751 176.561 174.900 -0.150 0.000 1.238 109 G CA 1.264 46.287 45.100 -0.129 0.000 0.791 109 G HN 0.478 nan 8.290 nan 0.000 0.606 110 A N 0.440 123.174 122.820 -0.142 0.000 1.940 110 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 110 A C 2.472 179.972 177.584 -0.140 0.000 1.176 110 A CA 1.599 53.551 52.037 -0.142 0.000 0.631 110 A CB -0.372 18.525 19.000 -0.172 0.000 0.814 110 A HN 0.455 nan 8.150 nan 0.000 0.446 111 I N -0.478 120.004 120.570 -0.147 0.000 2.226 111 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 111 I C 2.294 178.299 176.117 -0.187 0.000 1.100 111 I CA 1.329 62.555 61.300 -0.123 0.000 1.374 111 I CB -0.353 37.577 38.000 -0.116 0.000 1.057 111 I HN 0.309 nan 8.210 nan 0.000 0.413 112 I N 0.863 121.257 120.570 -0.293 0.000 2.252 112 I HA -0.260 3.909 4.170 -0.001 0.000 0.245 112 I C 2.814 178.468 176.117 -0.772 0.000 1.102 112 I CA 1.301 62.272 61.300 -0.547 0.000 1.385 112 I CB -0.487 37.189 38.000 -0.539 0.000 1.064 112 I HN 0.173 nan 8.210 nan 0.000 0.414 113 A N 0.093 122.630 122.820 -0.471 0.000 1.933 113 A HA -0.296 4.023 4.320 -0.001 0.000 0.218 113 A C 2.178 179.573 177.584 -0.315 0.000 1.175 113 A CA 2.021 53.837 52.037 -0.369 0.000 0.628 113 A CB -0.905 18.034 19.000 -0.102 0.000 0.814 113 A HN 0.524 nan 8.150 nan 0.000 0.444 114 H N -0.050 118.839 119.070 -0.302 0.000 2.321 114 H HA -0.040 4.515 4.556 -0.001 0.000 0.300 114 H C 2.220 177.416 175.328 -0.220 0.000 1.087 114 H CA 2.076 57.993 56.048 -0.217 0.000 1.319 114 H CB -0.152 29.509 29.762 -0.168 0.000 1.379 114 H HN 0.446 nan 8.280 nan 0.000 0.501 115 R N -0.482 119.785 120.500 -0.389 0.000 2.080 115 R HA -0.134 4.205 4.340 -0.001 0.000 0.236 115 R C 2.559 178.727 176.300 -0.221 0.000 1.137 115 R CA 1.777 57.675 56.100 -0.336 0.000 0.943 115 R CB -0.684 29.487 30.300 -0.215 0.000 0.846 115 R HN 0.377 nan 8.270 nan 0.000 0.431 116 F N 0.410 120.045 119.950 -0.526 0.000 2.154 116 F HA -0.293 4.233 4.527 -0.001 0.000 0.301 116 F C 2.930 178.308 175.800 -0.703 0.000 1.087 116 F CA 0.682 58.232 58.000 -0.750 0.000 1.274 116 F CB -0.291 37.863 39.000 -1.410 0.000 1.009 116 F HN 0.191 nan 8.300 nan 0.000 0.485 117 S N 0.442 115.886 115.700 -0.426 0.000 2.348 117 S HA -0.190 4.280 4.470 -0.001 0.000 0.221 117 S C 1.993 176.522 174.600 -0.117 0.000 1.033 117 S CA 1.597 59.706 58.200 -0.152 0.000 1.010 117 S CB -0.541 62.604 63.200 -0.091 0.000 0.891 117 S HN 0.381 nan 8.310 nan 0.000 0.442 118 S N -0.015 115.534 115.700 -0.252 0.000 2.727 118 S HA 0.197 4.666 4.470 -0.001 0.000 0.226 118 S C 1.018 175.553 174.600 -0.109 0.000 0.963 118 S CA 0.304 58.385 58.200 -0.199 0.000 0.950 118 S CB -0.300 62.698 63.200 -0.336 0.000 0.779 118 S HN 0.668 nan 8.310 nan 0.000 0.532 119 E N 0.431 120.583 120.200 -0.080 0.000 2.453 119 E HA 0.040 4.390 4.350 -0.001 0.000 0.211 119 E C 1.412 178.015 176.600 0.006 0.000 0.897 119 E CA 0.913 57.290 56.400 -0.038 0.000 1.063 119 E CB 0.681 30.354 29.700 -0.045 0.000 1.080 119 E HN 0.772 nan 8.360 nan 0.000 0.512 120 T N -3.773 110.808 114.554 0.044 0.000 2.975 120 T HA 0.279 4.628 4.350 -0.001 0.000 0.261 120 T C 1.466 176.235 174.700 0.116 0.000 0.984 120 T CA 0.349 62.516 62.100 0.111 0.000 0.911 120 T CB 0.998 70.004 68.868 0.230 0.000 1.127 120 T HN 0.154 nan 8.240 nan 0.000 0.514 121 G N 1.194 110.048 108.800 0.091 0.000 2.160 121 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.244 121 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.244 121 G C -0.082 174.892 174.900 0.123 0.000 1.022 121 G CA 0.062 45.212 45.100 0.082 0.000 0.741 121 G HN 0.750 nan 8.290 nan 0.000 0.508 122 V N 0.690 120.725 119.914 0.202 0.000 2.547 122 V HA 0.514 4.633 4.120 -0.001 0.000 0.299 122 V C -1.603 174.626 176.094 0.226 0.000 1.040 122 V CA -1.879 60.569 62.300 0.248 0.000 0.913 122 V CB 1.932 33.978 31.823 0.371 0.000 0.992 122 V HN 0.089 nan 8.190 nan 0.000 0.449 123 P HA 0.202 nan 4.420 nan 0.000 0.265 123 P C -0.924 176.319 177.300 -0.095 0.000 1.187 123 P CA 0.230 63.277 63.100 -0.089 0.000 0.766 123 P CB 0.477 32.108 31.700 -0.116 0.000 0.820 124 A N 3.236 125.874 122.820 -0.304 0.000 2.335 124 A HA 0.658 4.977 4.320 -0.001 0.000 0.304 124 A C -1.375 176.000 177.584 -0.348 0.000 1.118 124 A CA -0.385 51.575 52.037 -0.130 0.000 0.757 124 A CB 0.424 19.421 19.000 -0.004 0.000 1.188 124 A HN 0.446 nan 8.150 nan 0.000 0.460 125 Y N 0.522 120.874 120.300 0.087 0.000 2.659 125 Y HA 0.691 5.240 4.550 -0.001 0.000 0.333 125 Y C 0.292 176.201 175.900 0.016 0.000 1.064 125 Y CA -0.976 57.154 58.100 0.049 0.000 1.141 125 Y CB 2.288 40.767 38.460 0.032 0.000 1.316 125 Y HN 0.725 nan 8.280 nan 0.000 0.509 126 V N -1.131 118.906 119.914 0.204 0.000 2.888 126 V HA 0.839 4.959 4.120 -0.001 0.000 0.309 126 V C -1.411 174.732 176.094 0.082 0.000 1.114 126 V CA -0.945 61.394 62.300 0.064 0.000 0.940 126 V CB 1.139 32.935 31.823 -0.043 0.000 1.021 126 V HN 0.511 nan 8.190 nan 0.000 0.426 127 V N 2.248 122.166 119.914 0.007 0.000 2.628 127 V HA 0.493 4.612 4.120 -0.001 0.000 0.306 127 V C -0.145 175.918 176.094 -0.052 0.000 1.045 127 V CA -0.529 61.771 62.300 0.000 0.000 0.905 127 V CB 1.477 33.274 31.823 -0.043 0.000 0.997 127 V HN 1.061 nan 8.190 nan 0.000 0.436 128 D N 2.962 123.350 120.400 -0.020 0.000 3.025 128 D HA -0.139 4.500 4.640 -0.001 0.000 0.201 128 D C -2.297 173.889 176.300 -0.191 0.000 1.267 128 D CA 0.356 54.308 54.000 -0.081 0.000 0.736 128 D CB -0.575 40.168 40.800 -0.096 0.000 0.883 128 D HN 0.357 nan 8.370 nan 0.000 0.388 129 P HA -0.088 nan 4.420 nan 0.000 0.269 129 P C 1.250 178.345 177.300 -0.342 0.000 1.211 129 P CA -0.346 62.582 63.100 -0.287 0.000 0.781 129 P CB 0.742 32.246 31.700 -0.326 0.000 0.877 130 V N 2.905 122.599 119.914 -0.368 0.000 2.982 130 V HA -0.139 3.981 4.120 -0.001 0.000 0.265 130 V C 1.399 177.290 176.094 -0.338 0.000 1.122 130 V CA 2.242 64.281 62.300 -0.434 0.000 1.143 130 V CB -0.745 30.815 31.823 -0.437 0.000 0.726 130 V HN 0.455 nan 8.190 nan 0.000 0.507 131 V N -2.556 117.191 119.914 -0.279 0.000 3.483 131 V HA 0.380 4.499 4.120 -0.001 0.000 0.301 131 V C 0.886 176.859 176.094 -0.202 0.000 1.389 131 V CA -0.343 61.831 62.300 -0.211 0.000 1.101 131 V CB -0.105 31.585 31.823 -0.222 0.000 0.971 131 V HN 0.068 nan 8.190 nan 0.000 0.434 132 V N 2.459 122.262 119.914 -0.186 0.000 2.720 132 V HA 0.122 4.241 4.120 -0.001 0.000 0.307 132 V C 0.149 176.225 176.094 -0.030 0.000 1.071 132 V CA 1.041 63.267 62.300 -0.124 0.000 1.199 132 V CB 0.720 32.500 31.823 -0.072 0.000 0.900 132 V HN 0.652 nan 8.190 nan 0.000 0.494 133 D N 3.623 123.942 120.400 -0.135 0.000 2.593 133 D HA 0.382 5.021 4.640 -0.001 0.000 0.251 133 D C 0.039 176.367 176.300 0.048 0.000 1.140 133 D CA -0.386 53.561 54.000 -0.089 0.000 0.855 133 D CB 1.921 42.532 40.800 -0.314 0.000 1.267 133 D HN 0.689 nan 8.370 nan 0.000 0.532 134 E N 2.354 122.589 120.200 0.058 0.000 2.715 134 E HA 0.167 4.516 4.350 -0.001 0.000 0.224 134 E C 0.255 176.873 176.600 0.029 0.000 0.962 134 E CA -0.183 56.257 56.400 0.068 0.000 1.145 134 E CB 0.814 30.535 29.700 0.034 0.000 1.083 134 E HN 0.451 nan 8.360 nan 0.000 0.506 135 M N 1.259 120.871 119.600 0.020 0.000 2.240 135 M HA 0.047 4.526 4.480 -0.001 0.000 0.317 135 M C 0.553 176.865 176.300 0.019 0.000 1.087 135 M CA 0.626 55.926 55.300 -0.001 0.000 1.176 135 M CB 0.428 33.027 32.600 -0.003 0.000 1.439 135 M HN -0.135 nan 8.290 nan 0.000 0.452 136 E N 1.210 121.415 120.200 0.008 0.000 2.313 136 E HA 0.012 4.361 4.350 -0.001 0.000 0.272 136 E C 0.113 176.740 176.600 0.044 0.000 1.038 136 E CA -0.037 56.369 56.400 0.010 0.000 0.863 136 E CB 1.153 30.858 29.700 0.008 0.000 1.060 136 E HN 0.606 nan 8.360 nan 0.000 0.402 137 D N 1.870 122.304 120.400 0.058 0.000 2.133 137 D HA -0.210 4.430 4.640 -0.001 0.000 0.192 137 D C 1.693 178.082 176.300 0.149 0.000 1.001 137 D CA 1.451 55.547 54.000 0.159 0.000 0.844 137 D CB 0.048 41.002 40.800 0.257 0.000 0.944 137 D HN 0.235 nan 8.370 nan 0.000 0.447 138 V N 0.112 120.091 119.914 0.110 0.000 2.453 138 V HA -0.255 3.864 4.120 -0.001 0.000 0.252 138 V C 2.048 178.187 176.094 0.074 0.000 1.068 138 V CA 2.428 64.779 62.300 0.086 0.000 1.070 138 V CB -0.725 31.134 31.823 0.060 0.000 0.664 138 V HN 0.375 nan 8.190 nan 0.000 0.461 139 A N -0.543 122.315 122.820 0.063 0.000 2.206 139 A HA -0.010 4.309 4.320 -0.001 0.000 0.211 139 A C 2.192 179.816 177.584 0.066 0.000 1.158 139 A CA 0.953 53.020 52.037 0.051 0.000 0.761 139 A CB -0.400 18.617 19.000 0.028 0.000 0.801 139 A HN 0.637 nan 8.150 nan 0.000 0.473 140 R N -0.535 120.020 120.500 0.091 0.000 2.127 140 R HA 0.076 4.415 4.340 -0.001 0.000 0.217 140 R C 0.078 176.449 176.300 0.120 0.000 1.074 140 R CA 0.337 56.500 56.100 0.105 0.000 0.991 140 R CB -0.310 30.073 30.300 0.137 0.000 0.895 140 R HN 0.310 nan 8.270 nan 0.000 0.450 141 V N 2.384 122.369 119.914 0.119 0.000 2.540 141 V HA -0.093 4.026 4.120 -0.001 0.000 0.297 141 V C 1.429 177.584 176.094 0.102 0.000 1.024 141 V CA 0.682 63.050 62.300 0.114 0.000 1.105 141 V CB 1.420 33.300 31.823 0.094 0.000 0.938 141 V HN 0.369 nan 8.190 nan 0.000 0.482 142 S N 2.240 118.012 115.700 0.119 0.000 2.497 142 S HA 0.347 4.817 4.470 -0.001 0.000 0.218 142 S C 1.346 175.997 174.600 0.084 0.000 1.023 142 S CA 0.497 58.761 58.200 0.106 0.000 0.913 142 S CB 0.843 64.126 63.200 0.139 0.000 0.800 142 S HN 1.719 nan 8.310 nan 0.000 0.505 143 G N 0.469 109.325 108.800 0.095 0.000 2.229 143 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.189 143 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.189 143 G C -0.214 174.737 174.900 0.086 0.000 1.000 143 G CA -0.014 45.125 45.100 0.065 0.000 0.663 143 G HN 0.697 nan 8.290 nan 0.000 0.493 144 H N 0.483 119.587 119.070 0.057 0.000 3.018 144 H HA 0.430 4.986 4.556 -0.001 0.000 0.334 144 H C -1.923 173.517 175.328 0.187 0.000 0.983 144 H CA -1.089 55.022 56.048 0.106 0.000 1.363 144 H CB 2.465 32.263 29.762 0.060 0.000 1.668 144 H HN -0.049 nan 8.280 nan 0.000 0.513 145 P HA -0.218 nan 4.420 nan 0.000 0.218 145 P C 1.162 178.633 177.300 0.284 0.000 1.152 145 P CA 1.328 64.566 63.100 0.229 0.000 0.857 145 P CB 0.559 32.336 31.700 0.129 0.000 0.787 146 N N -1.920 117.038 118.700 0.430 0.000 2.135 146 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 146 N C 0.540 176.082 175.510 0.053 0.000 1.027 146 N CA 1.007 54.152 53.050 0.159 0.000 0.849 146 N CB -0.668 37.809 38.487 -0.015 0.000 1.002 146 N HN 0.233 nan 8.380 nan 0.000 0.425 147 Y N 1.141 121.485 120.300 0.074 0.000 2.326 147 Y HA 0.306 4.856 4.550 -0.001 0.000 0.333 147 Y C 0.807 176.757 175.900 0.084 0.000 1.240 147 Y CA -0.078 58.052 58.100 0.050 0.000 1.365 147 Y CB 0.623 39.093 38.460 0.018 0.000 1.289 147 Y HN -0.127 nan 8.280 nan 0.000 0.548 148 Q N 1.691 121.618 119.800 0.213 0.000 2.289 148 Q HA 0.326 4.666 4.340 -0.001 0.000 0.270 148 Q C -0.985 175.089 176.000 0.124 0.000 1.038 148 Q CA -0.946 54.952 55.803 0.158 0.000 0.812 148 Q CB 2.555 31.371 28.738 0.130 0.000 1.300 148 Q HN 0.714 nan 8.270 nan 0.000 0.427 149 R N 1.945 122.510 120.500 0.108 0.000 2.404 149 R HA 0.159 4.499 4.340 -0.001 0.000 0.315 149 R C -0.112 176.218 176.300 0.049 0.000 1.032 149 R CA 0.349 56.496 56.100 0.080 0.000 0.992 149 R CB 0.441 30.784 30.300 0.072 0.000 0.959 149 R HN 0.180 nan 8.270 nan 0.000 0.428 150 K N 1.128 121.549 120.400 0.035 0.000 2.130 150 K HA 0.117 4.437 4.320 -0.001 0.000 0.268 150 K C 0.027 176.623 176.600 -0.006 0.000 0.983 150 K CA -0.374 55.914 56.287 0.003 0.000 0.893 150 K CB 1.825 34.321 32.500 -0.007 0.000 1.066 150 K HN 0.313 nan 8.250 nan 0.000 0.450 151 S N 3.937 119.622 115.700 -0.025 0.000 2.642 151 S HA 0.301 4.770 4.470 -0.001 0.000 0.309 151 S C -0.384 174.265 174.600 0.081 0.000 1.125 151 S CA -0.641 57.560 58.200 0.001 0.000 1.055 151 S CB -0.554 62.635 63.200 -0.019 0.000 1.157 151 S HN 0.415 nan 8.310 nan 0.000 0.513 152 I N 7.490 128.122 120.570 0.104 0.000 2.495 152 I HA 0.434 4.603 4.170 -0.001 0.000 0.277 152 I C -0.360 175.843 176.117 0.144 0.000 1.045 152 I CA -0.692 60.648 61.300 0.066 0.000 1.135 152 I CB 0.550 38.524 38.000 -0.044 0.000 1.241 152 I HN 0.661 nan 8.210 nan 0.000 0.469 153 F N 1.727 121.561 119.950 -0.193 0.000 2.980 153 F HA 0.537 5.064 4.527 -0.001 0.000 0.335 153 F C -0.457 175.152 175.800 -0.319 0.000 1.210 153 F CA -1.175 56.704 58.000 -0.202 0.000 0.986 153 F CB 0.862 39.844 39.000 -0.031 0.000 1.469 153 F HN 0.094 nan 8.300 nan 0.000 0.519 154 H N 0.900 119.783 119.070 -0.311 0.000 2.768 154 H HA 0.491 5.046 4.556 -0.001 0.000 0.219 154 H C 1.090 176.004 175.328 -0.689 0.000 1.898 154 H CA 0.105 55.841 56.048 -0.520 0.000 1.313 154 H CB 0.179 29.552 29.762 -0.649 0.000 1.701 154 H HN 0.793 nan 8.280 nan 0.000 0.534 155 A N 1.355 123.445 122.820 -1.216 0.000 1.927 155 A HA -0.243 4.077 4.320 -0.001 0.000 0.220 155 A C 2.197 179.549 177.584 -0.386 0.000 1.185 155 A CA 1.663 53.054 52.037 -1.077 0.000 0.639 155 A CB -0.485 17.928 19.000 -0.978 0.000 0.820 155 A HN 0.534 nan 8.150 nan 0.000 0.451 156 L N 0.564 121.594 121.223 -0.321 0.000 1.944 156 L HA -0.254 4.085 4.340 -0.001 0.000 0.218 156 L C 2.147 178.946 176.870 -0.119 0.000 1.075 156 L CA 2.765 57.495 54.840 -0.184 0.000 0.767 156 L CB -1.060 40.901 42.059 -0.162 0.000 0.890 156 L HN 0.621 nan 8.230 nan 0.000 0.434 157 N N -1.812 116.827 118.700 -0.101 0.000 2.069 157 N HA -0.237 4.503 4.740 -0.001 0.000 0.191 157 N C 1.826 177.336 175.510 -0.000 0.000 1.031 157 N CA 1.056 54.090 53.050 -0.028 0.000 0.852 157 N CB -0.009 38.491 38.487 0.021 0.000 1.018 157 N HN 0.478 nan 8.380 nan 0.000 0.423 158 Q N 0.849 120.673 119.800 0.040 0.000 2.029 158 Q HA -0.195 4.144 4.340 -0.001 0.000 0.209 158 Q C 1.986 178.062 176.000 0.128 0.000 0.999 158 Q CA 1.377 57.285 55.803 0.176 0.000 0.857 158 Q CB -0.315 28.676 28.738 0.423 0.000 0.926 158 Q HN 0.348 nan 8.270 nan 0.000 0.415 159 K N -0.024 120.409 120.400 0.056 0.000 2.103 159 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 159 K C 2.168 178.637 176.600 -0.219 0.000 1.048 159 K CA 1.313 57.544 56.287 -0.094 0.000 0.930 159 K CB -0.599 31.852 32.500 -0.082 0.000 0.716 159 K HN 0.283 nan 8.250 nan 0.000 0.444 160 T N 1.642 116.115 114.554 -0.135 0.000 2.668 160 T HA -0.114 4.236 4.350 -0.001 0.000 0.262 160 T C 2.113 176.720 174.700 -0.156 0.000 1.045 160 T CA 1.966 63.988 62.100 -0.130 0.000 1.152 160 T CB -0.511 68.316 68.868 -0.069 0.000 0.864 160 T HN 0.171 nan 8.240 nan 0.000 0.419 161 V N 1.318 121.138 119.914 -0.156 0.000 2.392 161 V HA -0.071 4.048 4.120 -0.001 0.000 0.249 161 V C 2.697 178.549 176.094 -0.403 0.000 1.059 161 V CA 1.530 63.655 62.300 -0.291 0.000 1.051 161 V CB -1.695 29.931 31.823 -0.329 0.000 0.658 161 V HN 0.451 nan 8.190 nan 0.000 0.455 162 A N 0.892 123.522 122.820 -0.316 0.000 1.883 162 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 162 A C 2.329 179.732 177.584 -0.302 0.000 1.186 162 A CA 2.322 54.180 52.037 -0.299 0.000 0.624 162 A CB -0.610 18.269 19.000 -0.203 0.000 0.822 162 A HN 0.637 nan 8.150 nan 0.000 0.444 163 K N -0.331 119.825 120.400 -0.407 0.000 2.211 163 K HA -0.095 4.224 4.320 -0.001 0.000 0.203 163 K C 1.807 178.337 176.600 -0.116 0.000 1.050 163 K CA 1.343 57.468 56.287 -0.270 0.000 0.945 163 K CB -0.111 32.223 32.500 -0.277 0.000 0.732 163 K HN 0.626 nan 8.250 nan 0.000 0.451 164 E N 0.473 120.602 120.200 -0.119 0.000 2.208 164 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 164 E C 1.952 178.565 176.600 0.021 0.000 0.988 164 E CA 0.764 57.162 56.400 -0.004 0.000 0.828 164 E CB 0.121 29.879 29.700 0.096 0.000 0.763 164 E HN 0.042 nan 8.360 nan 0.000 0.478 165 V N 1.497 121.330 119.914 -0.135 0.000 2.358 165 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 165 V C 2.363 178.407 176.094 -0.083 0.000 1.047 165 V CA 1.830 64.045 62.300 -0.142 0.000 1.035 165 V CB -0.616 31.011 31.823 -0.327 0.000 0.658 165 V HN 0.283 nan 8.190 nan 0.000 0.452 166 A N 0.179 122.980 122.820 -0.032 0.000 1.898 166 A HA -0.234 4.086 4.320 -0.001 0.000 0.216 166 A C 2.418 180.018 177.584 0.026 0.000 1.181 166 A CA 1.968 54.024 52.037 0.032 0.000 0.620 166 A CB -0.572 18.495 19.000 0.111 0.000 0.819 166 A HN 0.474 nan 8.150 nan 0.000 0.442 167 R N -0.684 119.828 120.500 0.020 0.000 2.080 167 R HA -0.151 4.188 4.340 -0.001 0.000 0.236 167 R C 2.222 178.534 176.300 0.020 0.000 1.137 167 R CA 1.935 58.048 56.100 0.023 0.000 0.943 167 R CB -0.395 29.917 30.300 0.020 0.000 0.846 167 R HN 0.553 nan 8.270 nan 0.000 0.431 168 M N 0.055 119.668 119.600 0.022 0.000 2.426 168 M HA -0.148 4.331 4.480 -0.001 0.000 0.261 168 M C 0.509 176.807 176.300 -0.004 0.000 1.068 168 M CA 1.603 56.911 55.300 0.014 0.000 1.066 168 M CB 0.210 32.831 32.600 0.035 0.000 1.399 168 M HN 0.241 nan 8.290 nan 0.000 0.449 169 M N -0.002 119.596 119.600 -0.002 0.000 2.692 169 M HA 0.219 4.698 4.480 -0.001 0.000 0.372 169 M C -0.452 175.866 176.300 0.030 0.000 1.192 169 M CA -0.256 55.050 55.300 0.011 0.000 0.928 169 M CB 0.076 32.681 32.600 0.008 0.000 1.366 169 M HN 0.126 nan 8.290 nan 0.000 0.517 170 N N 1.981 120.696 118.700 0.026 0.000 2.714 170 N HA -0.188 4.551 4.740 -0.001 0.000 0.252 170 N C -1.059 174.474 175.510 0.038 0.000 1.014 170 N CA 1.146 54.214 53.050 0.030 0.000 0.735 170 N CB -0.930 37.572 38.487 0.026 0.000 0.924 170 N HN 0.512 nan 8.380 nan 0.000 0.540 171 K N -0.111 120.317 120.400 0.045 0.000 2.409 171 K HA 0.533 4.852 4.320 -0.001 0.000 0.252 171 K C -0.213 176.426 176.600 0.065 0.000 1.036 171 K CA -0.900 55.421 56.287 0.056 0.000 0.871 171 K CB 1.965 34.508 32.500 0.072 0.000 1.374 171 K HN -0.001 nan 8.250 nan 0.000 0.459 172 R N 0.830 121.372 120.500 0.071 0.000 2.460 172 R HA 0.141 4.480 4.340 -0.001 0.000 0.303 172 R C 0.462 176.840 176.300 0.130 0.000 0.968 172 R CA -0.463 55.691 56.100 0.089 0.000 0.889 172 R CB 0.654 30.990 30.300 0.060 0.000 1.123 172 R HN 0.634 nan 8.270 nan 0.000 0.455 173 Y N 2.652 122.967 120.300 0.024 0.000 2.193 173 Y HA -0.240 4.310 4.550 -0.001 0.000 0.285 173 Y C 1.103 177.029 175.900 0.043 0.000 1.166 173 Y CA 1.988 60.109 58.100 0.034 0.000 1.181 173 Y CB 0.189 38.669 38.460 0.034 0.000 0.976 173 Y HN 0.609 nan 8.280 nan 0.000 0.520 174 E N 0.430 120.576 120.200 -0.089 0.000 2.268 174 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 174 E C 1.095 177.624 176.600 -0.118 0.000 0.995 174 E CA 1.357 57.649 56.400 -0.180 0.000 0.836 174 E CB -0.296 29.363 29.700 -0.069 0.000 0.763 174 E HN 0.821 nan 8.360 nan 0.000 0.491 175 E N 0.051 120.222 120.200 -0.048 0.000 2.511 175 E HA 0.257 4.607 4.350 -0.001 0.000 0.214 175 E C -0.198 176.402 176.600 -0.001 0.000 1.062 175 E CA -0.107 56.281 56.400 -0.021 0.000 1.213 175 E CB 0.107 29.809 29.700 0.005 0.000 1.214 175 E HN 0.054 nan 8.360 nan 0.000 0.441 176 M N 0.875 120.464 119.600 -0.018 0.000 2.531 176 M HA 0.382 4.861 4.480 -0.001 0.000 0.286 176 M C -1.336 174.970 176.300 0.009 0.000 1.232 176 M CA -0.931 54.387 55.300 0.030 0.000 0.877 176 M CB 2.450 35.111 32.600 0.102 0.000 1.726 176 M HN -0.045 nan 8.290 nan 0.000 0.463 177 N N 2.781 121.500 118.700 0.032 0.000 2.407 177 N HA 0.763 5.502 4.740 -0.001 0.000 0.277 177 N C -1.629 173.909 175.510 0.046 0.000 0.995 177 N CA -0.232 52.834 53.050 0.026 0.000 0.903 177 N CB 1.792 40.279 38.487 -0.000 0.000 1.218 177 N HN 0.531 nan 8.380 nan 0.000 0.487 178 L N 0.658 121.911 121.223 0.051 0.000 2.376 178 L HA 0.631 4.970 4.340 -0.001 0.000 0.258 178 L C -0.605 176.235 176.870 -0.051 0.000 1.013 178 L CA -1.155 53.684 54.840 -0.002 0.000 0.822 178 L CB 2.470 44.495 42.059 -0.057 0.000 1.388 178 L HN 0.028 nan 8.230 nan 0.000 0.413 179 V N 2.521 122.394 119.914 -0.068 0.000 2.325 179 V HA 0.349 4.469 4.120 -0.001 0.000 0.280 179 V C -0.234 175.804 176.094 -0.095 0.000 1.016 179 V CA -0.541 61.727 62.300 -0.053 0.000 0.818 179 V CB 1.695 33.497 31.823 -0.035 0.000 1.019 179 V HN 0.402 nan 8.190 nan 0.000 0.434 180 V N 3.738 123.566 119.914 -0.144 0.000 2.472 180 V HA 0.805 4.925 4.120 -0.001 0.000 0.290 180 V C 0.452 176.544 176.094 -0.004 0.000 1.037 180 V CA -0.398 61.825 62.300 -0.127 0.000 0.908 180 V CB 1.761 33.442 31.823 -0.237 0.000 0.985 180 V HN 0.898 nan 8.190 nan 0.000 0.454 181 A N 3.050 125.862 122.820 -0.012 0.000 2.323 181 A HA 0.558 4.877 4.320 -0.001 0.000 0.305 181 A C -0.685 176.890 177.584 -0.015 0.000 1.275 181 A CA -0.504 51.538 52.037 0.009 0.000 0.804 181 A CB 0.062 19.054 19.000 -0.013 0.000 1.152 181 A HN 1.003 nan 8.150 nan 0.000 0.487 182 H N 2.942 121.962 119.070 -0.084 0.000 2.723 182 H HA 0.554 5.109 4.556 -0.001 0.000 0.294 182 H C -0.273 174.917 175.328 -0.231 0.000 1.079 182 H CA 0.039 55.966 56.048 -0.202 0.000 1.411 182 H CB 0.368 29.909 29.762 -0.369 0.000 1.439 182 H HN 0.574 nan 8.280 nan 0.000 0.474 183 M N 5.784 125.118 119.600 -0.443 0.000 2.060 183 M HA 0.365 4.844 4.480 -0.001 0.000 0.342 183 M C 0.233 176.366 176.300 -0.279 0.000 1.031 183 M CA -0.241 54.899 55.300 -0.267 0.000 0.981 183 M CB 1.537 34.028 32.600 -0.182 0.000 1.376 183 M HN 0.787 nan 8.290 nan 0.000 0.397 184 G N 0.848 109.568 108.800 -0.132 0.000 3.107 184 G HA2 0.531 4.490 3.960 -0.001 0.000 0.233 184 G HA3 0.531 4.490 3.960 -0.001 0.000 0.233 184 G C 0.620 175.569 174.900 0.081 0.000 1.168 184 G CA -0.103 44.987 45.100 -0.017 0.000 0.801 184 G HN 0.587 nan 8.290 nan 0.000 0.605 185 G N -0.446 108.434 108.800 0.133 0.000 2.475 185 G HA2 0.322 4.281 3.960 -0.001 0.000 0.220 185 G HA3 0.322 4.281 3.960 -0.001 0.000 0.220 185 G C 0.839 175.831 174.900 0.152 0.000 1.125 185 G CA 1.515 46.694 45.100 0.131 0.000 0.755 185 G HN 1.076 nan 8.290 nan 0.000 0.565 186 G N -0.964 107.980 108.800 0.239 0.000 2.448 186 G HA2 0.592 4.552 3.960 -0.001 0.000 0.324 186 G HA3 0.592 4.552 3.960 -0.001 0.000 0.324 186 G C -1.218 173.855 174.900 0.289 0.000 1.203 186 G CA -0.796 44.462 45.100 0.264 0.000 0.954 186 G HN 0.151 nan 8.290 nan 0.000 0.480 187 I N 1.354 122.035 120.570 0.186 0.000 2.465 187 I HA 0.464 4.633 4.170 -0.001 0.000 0.291 187 I C -0.172 176.033 176.117 0.147 0.000 1.014 187 I CA -0.747 60.614 61.300 0.101 0.000 1.093 187 I CB 2.355 40.316 38.000 -0.066 0.000 1.267 187 I HN 0.550 nan 8.210 nan 0.000 0.431 188 S N 6.696 122.509 115.700 0.189 0.000 2.614 188 S HA 0.699 5.168 4.470 -0.001 0.000 0.288 188 S C -0.927 173.761 174.600 0.147 0.000 1.137 188 S CA -0.715 57.614 58.200 0.215 0.000 0.992 188 S CB 1.531 65.015 63.200 0.473 0.000 1.026 188 S HN 0.471 nan 8.310 nan 0.000 0.486 189 I N 2.737 123.355 120.570 0.081 0.000 2.420 189 I HA 0.659 4.828 4.170 -0.001 0.000 0.282 189 I C 0.121 176.275 176.117 0.062 0.000 1.019 189 I CA -0.598 60.748 61.300 0.076 0.000 1.130 189 I CB 1.348 39.395 38.000 0.078 0.000 1.262 189 I HN 0.909 nan 8.210 nan 0.000 0.454 190 A N 4.807 127.673 122.820 0.077 0.000 2.354 190 A HA 0.941 5.260 4.320 -0.001 0.000 0.321 190 A C -0.580 177.099 177.584 0.159 0.000 1.125 190 A CA -0.684 51.380 52.037 0.045 0.000 0.799 190 A CB 1.629 20.584 19.000 -0.074 0.000 1.293 190 A HN 0.718 nan 8.150 nan 0.000 0.452 191 A N 1.324 124.215 122.820 0.119 0.000 2.256 191 A HA 0.597 4.916 4.320 -0.001 0.000 0.317 191 A C -0.498 177.208 177.584 0.204 0.000 1.318 191 A CA -0.422 51.697 52.037 0.136 0.000 0.894 191 A CB -0.161 18.866 19.000 0.046 0.000 1.165 191 A HN 0.851 nan 8.150 nan 0.000 0.525 192 H N 2.542 121.613 119.070 0.003 0.000 2.640 192 H HA 0.275 4.830 4.556 -0.001 0.000 0.297 192 H C -0.105 175.200 175.328 -0.038 0.000 1.073 192 H CA -0.443 55.611 56.048 0.010 0.000 1.305 192 H CB 1.275 31.103 29.762 0.111 0.000 1.404 192 H HN 0.625 nan 8.280 nan 0.000 0.459 193 R N 3.946 124.462 120.500 0.026 0.000 2.275 193 R HA 0.052 4.391 4.340 -0.001 0.000 0.326 193 R C -0.425 175.823 176.300 -0.086 0.000 0.973 193 R CA -0.642 55.444 56.100 -0.023 0.000 0.854 193 R CB 0.113 30.399 30.300 -0.022 0.000 1.156 193 R HN 0.666 nan 8.270 nan 0.000 0.487 194 K N 2.769 123.100 120.400 -0.115 0.000 3.244 194 K HA -0.191 4.128 4.320 -0.001 0.000 0.270 194 K C 0.432 176.848 176.600 -0.307 0.000 1.016 194 K CA 1.065 57.251 56.287 -0.169 0.000 0.754 194 K CB -1.776 30.664 32.500 -0.100 0.000 1.326 194 K HN 1.155 nan 8.250 nan 0.000 0.465 195 G N -0.031 108.401 108.800 -0.614 0.000 2.153 195 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.252 195 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.252 195 G C -0.022 174.641 174.900 -0.394 0.000 0.994 195 G CA 0.728 45.189 45.100 -1.066 0.000 0.698 195 G HN 0.544 nan 8.290 nan 0.000 0.521 196 R N -0.139 120.227 120.500 -0.223 0.000 2.502 196 R HA 0.482 4.822 4.340 -0.001 0.000 0.300 196 R C -0.010 176.212 176.300 -0.129 0.000 0.984 196 R CA -0.762 55.274 56.100 -0.108 0.000 0.882 196 R CB 1.464 31.720 30.300 -0.073 0.000 1.180 196 R HN 0.119 nan 8.270 nan 0.000 0.444 197 V N 7.904 127.710 119.914 -0.180 0.000 2.180 197 V HA -0.015 4.104 4.120 -0.001 0.000 0.238 197 V C 1.851 177.843 176.094 -0.171 0.000 1.337 197 V CA 0.280 62.408 62.300 -0.286 0.000 1.338 197 V CB -0.807 30.774 31.823 -0.403 0.000 1.431 197 V HN 0.758 nan 8.190 nan 0.000 0.498 198 I N -1.662 118.847 120.570 -0.102 0.000 2.850 198 I HA 0.058 4.228 4.170 -0.001 0.000 0.266 198 I C 0.557 176.636 176.117 -0.063 0.000 1.257 198 I CA 1.122 62.386 61.300 -0.061 0.000 1.465 198 I CB 0.055 38.034 38.000 -0.035 0.000 1.091 198 I HN 0.470 nan 8.210 nan 0.000 0.467 199 D N -0.320 120.021 120.400 -0.099 0.000 2.706 199 D HA 0.557 5.196 4.640 -0.001 0.000 0.227 199 D C -1.496 174.715 176.300 -0.147 0.000 1.233 199 D CA -0.179 53.767 54.000 -0.089 0.000 0.768 199 D CB 2.850 43.632 40.800 -0.030 0.000 1.490 199 D HN -0.054 nan 8.370 nan 0.000 0.458 200 V N 2.152 121.981 119.914 -0.143 0.000 3.279 200 V HA 0.421 4.541 4.120 -0.001 0.000 0.281 200 V C -1.439 174.615 176.094 -0.066 0.000 1.601 200 V CA -0.756 61.444 62.300 -0.168 0.000 1.044 200 V CB 2.072 33.601 31.823 -0.491 0.000 1.205 200 V HN 0.766 nan 8.190 nan 0.000 0.464 201 N N 2.815 121.509 118.700 -0.010 0.000 2.413 201 N HA 0.195 4.934 4.740 -0.001 0.000 0.266 201 N C -0.519 175.000 175.510 0.016 0.000 1.238 201 N CA -0.509 52.558 53.050 0.028 0.000 0.972 201 N CB 0.609 39.102 38.487 0.011 0.000 1.210 201 N HN 0.708 nan 8.380 nan 0.000 0.547 202 N N -0.220 118.495 118.700 0.024 0.000 2.521 202 N HA 0.170 4.910 4.740 -0.001 0.000 0.236 202 N C 0.087 175.604 175.510 0.011 0.000 1.067 202 N CA -0.313 52.749 53.050 0.021 0.000 0.939 202 N CB 0.575 39.078 38.487 0.027 0.000 1.201 202 N HN 0.645 nan 8.380 nan 0.000 0.511 203 A N 3.760 126.588 122.820 0.014 0.000 2.259 203 A HA -0.001 4.318 4.320 -0.001 0.000 0.212 203 A C 1.497 179.082 177.584 0.002 0.000 1.178 203 A CA 0.780 52.824 52.037 0.012 0.000 0.734 203 A CB -0.044 18.964 19.000 0.014 0.000 0.774 203 A HN 0.729 nan 8.150 nan 0.000 0.481 204 L N -2.204 119.017 121.223 -0.004 0.000 2.638 204 L HA 0.133 4.472 4.340 -0.001 0.000 0.195 204 L C 0.469 177.354 176.870 0.024 0.000 1.065 204 L CA 0.033 54.881 54.840 0.014 0.000 0.859 204 L CB -0.095 41.959 42.059 -0.008 0.000 1.269 204 L HN 0.072 nan 8.230 nan 0.000 0.484 205 D N 2.102 122.514 120.400 0.020 0.000 2.490 205 D HA 0.074 4.713 4.640 -0.001 0.000 0.255 205 D C 0.740 177.063 176.300 0.038 0.000 1.248 205 D CA 0.796 54.815 54.000 0.031 0.000 0.887 205 D CB -0.342 40.480 40.800 0.037 0.000 0.978 205 D HN 0.427 nan 8.370 nan 0.000 0.491 206 G N 2.476 111.296 108.800 0.034 0.000 2.381 206 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.281 206 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.281 206 G C -0.524 174.398 174.900 0.037 0.000 0.984 206 G CA 0.156 45.278 45.100 0.037 0.000 1.339 206 G HN 0.418 nan 8.290 nan 0.000 0.485 207 D N 0.084 120.493 120.400 0.014 0.000 2.970 207 D HA 0.717 5.356 4.640 -0.001 0.000 0.230 207 D C 0.527 176.775 176.300 -0.087 0.000 1.276 207 D CA 1.395 55.407 54.000 0.020 0.000 0.910 207 D CB 1.075 41.907 40.800 0.052 0.000 1.590 207 D HN 1.597 nan 8.370 nan 0.000 0.551 208 G N 2.820 111.517 108.800 -0.170 0.000 2.409 208 G HA2 0.023 3.982 3.960 -0.001 0.000 0.421 208 G HA3 0.023 3.982 3.960 -0.001 0.000 0.421 208 G C -2.808 171.440 174.900 -1.087 0.000 1.259 208 G CA -0.536 44.071 45.100 -0.821 0.000 1.011 208 G HN 0.516 nan 8.290 nan 0.000 0.497 209 P HA 0.459 nan 4.420 nan 0.000 0.272 209 P C -0.158 176.919 177.300 -0.371 0.000 1.230 209 P CA -0.240 62.349 63.100 -0.853 0.000 0.788 209 P CB 0.321 31.582 31.700 -0.731 0.000 0.949 210 F N -0.336 119.503 119.950 -0.186 0.000 2.427 210 F HA 0.442 4.968 4.527 -0.001 0.000 0.352 210 F C 0.801 176.556 175.800 -0.076 0.000 1.100 210 F CA -0.698 57.245 58.000 -0.095 0.000 1.191 210 F CB -0.391 38.584 39.000 -0.042 0.000 1.128 210 F HN 0.309 nan 8.300 nan 0.000 0.533 211 T N 0.863 115.467 114.554 0.083 0.000 2.814 211 T HA 0.398 4.748 4.350 -0.001 0.000 0.284 211 T C -2.016 172.784 174.700 0.167 0.000 0.998 211 T CA -1.881 60.243 62.100 0.040 0.000 0.935 211 T CB 1.142 70.046 68.868 0.060 0.000 1.167 211 T HN 0.428 nan 8.240 nan 0.000 0.545 212 P HA 0.050 nan 4.420 nan 0.000 0.230 212 P C 0.554 177.952 177.300 0.164 0.000 1.158 212 P CA 0.807 64.008 63.100 0.168 0.000 0.769 212 P CB -0.078 31.701 31.700 0.132 0.000 0.807 213 E N -2.482 117.806 120.200 0.147 0.000 2.945 213 E HA 0.244 4.593 4.350 -0.001 0.000 0.196 213 E C 0.036 176.707 176.600 0.119 0.000 0.965 213 E CA -0.449 56.026 56.400 0.125 0.000 1.270 213 E CB 0.496 30.252 29.700 0.095 0.000 1.045 213 E HN 0.037 nan 8.360 nan 0.000 0.474 214 R N 0.298 120.886 120.500 0.146 0.000 2.698 214 R HA 0.272 4.612 4.340 -0.001 0.000 0.275 214 R C 0.422 176.825 176.300 0.172 0.000 1.001 214 R CA -0.079 56.098 56.100 0.128 0.000 0.896 214 R CB 1.668 32.027 30.300 0.099 0.000 1.218 214 R HN 0.145 nan 8.270 nan 0.000 0.462 215 S N 0.249 116.028 115.700 0.132 0.000 2.527 215 S HA 0.128 4.597 4.470 -0.001 0.000 0.222 215 S C 1.241 175.934 174.600 0.155 0.000 0.985 215 S CA 0.415 58.698 58.200 0.138 0.000 0.921 215 S CB 0.004 63.258 63.200 0.091 0.000 0.772 215 S HN 1.029 nan 8.310 nan 0.000 0.529 216 G N 1.182 110.046 108.800 0.105 0.000 2.565 216 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.295 216 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.295 216 G C -0.072 174.864 174.900 0.059 0.000 1.165 216 G CA 0.332 45.457 45.100 0.042 0.000 0.977 216 G HN 0.720 nan 8.290 nan 0.000 0.546 217 T N 1.366 115.972 114.554 0.086 0.000 2.902 217 T HA 0.694 5.043 4.350 -0.001 0.000 0.283 217 T C 0.013 174.798 174.700 0.142 0.000 1.009 217 T CA -0.102 62.076 62.100 0.130 0.000 1.051 217 T CB 1.318 70.314 68.868 0.214 0.000 0.999 217 T HN 0.656 nan 8.240 nan 0.000 0.474 218 L N 2.475 123.763 121.223 0.109 0.000 2.466 218 L HA 0.470 4.809 4.340 -0.001 0.000 0.258 218 L C -2.372 174.541 176.870 0.072 0.000 0.973 218 L CA -2.333 52.563 54.840 0.093 0.000 0.826 218 L CB 1.847 43.948 42.059 0.071 0.000 1.372 218 L HN 0.436 nan 8.230 nan 0.000 0.409 219 P HA 0.105 nan 4.420 nan 0.000 0.267 219 P C 0.608 177.927 177.300 0.032 0.000 1.201 219 P CA -0.167 62.962 63.100 0.049 0.000 0.775 219 P CB 0.735 32.465 31.700 0.049 0.000 0.854 220 L N 0.649 121.885 121.223 0.022 0.000 2.007 220 L HA -0.132 4.208 4.340 -0.001 0.000 0.205 220 L C 2.222 179.102 176.870 0.017 0.000 1.073 220 L CA 1.584 56.430 54.840 0.010 0.000 0.744 220 L CB -1.263 40.797 42.059 0.002 0.000 0.898 220 L HN 0.423 nan 8.230 nan 0.000 0.435 221 T N -0.535 114.036 114.554 0.028 0.000 2.737 221 T HA -0.252 4.098 4.350 -0.001 0.000 0.269 221 T C 1.871 176.591 174.700 0.034 0.000 1.040 221 T CA 1.405 63.527 62.100 0.037 0.000 1.142 221 T CB -0.235 68.657 68.868 0.039 0.000 0.861 221 T HN 0.368 nan 8.240 nan 0.000 0.456 222 Q N -0.243 119.575 119.800 0.030 0.000 2.291 222 Q HA 0.030 4.369 4.340 -0.001 0.000 0.205 222 Q C 2.122 178.131 176.000 0.015 0.000 0.970 222 Q CA 0.704 56.524 55.803 0.028 0.000 0.876 222 Q CB -0.135 28.622 28.738 0.032 0.000 0.935 222 Q HN 0.354 nan 8.270 nan 0.000 0.455 223 L N -0.790 120.435 121.223 0.004 0.000 2.185 223 L HA -0.025 4.314 4.340 -0.001 0.000 0.198 223 L C 1.977 178.808 176.870 -0.065 0.000 1.079 223 L CA 1.069 55.895 54.840 -0.024 0.000 0.780 223 L CB -0.428 41.617 42.059 -0.023 0.000 0.955 223 L HN -0.112 nan 8.230 nan 0.000 0.462 224 V N 0.524 120.405 119.914 -0.055 0.000 2.546 224 V HA -0.303 3.816 4.120 -0.001 0.000 0.254 224 V C 2.194 178.266 176.094 -0.037 0.000 1.076 224 V CA 1.996 64.241 62.300 -0.090 0.000 1.087 224 V CB -0.926 30.912 31.823 0.025 0.000 0.674 224 V HN 0.595 nan 8.190 nan 0.000 0.470 225 D N 0.150 120.569 120.400 0.032 0.000 2.106 225 D HA -0.065 4.574 4.640 -0.001 0.000 0.203 225 D C 1.636 177.981 176.300 0.074 0.000 0.977 225 D CA 0.988 55.046 54.000 0.096 0.000 0.844 225 D CB -0.136 40.709 40.800 0.075 0.000 1.002 225 D HN 0.382 nan 8.370 nan 0.000 0.461 226 L N 0.446 121.684 121.223 0.025 0.000 2.693 226 L HA 0.105 4.445 4.340 -0.001 0.000 0.242 226 L C 1.698 178.558 176.870 -0.017 0.000 1.157 226 L CA -0.307 54.547 54.840 0.023 0.000 0.929 226 L CB -0.109 41.959 42.059 0.016 0.000 1.103 226 L HN 0.358 nan 8.230 nan 0.000 0.430 227 C N -0.876 118.358 119.300 -0.110 0.000 2.527 227 C HA 0.049 4.508 4.460 -0.001 0.000 0.280 227 C C 2.355 177.230 174.990 -0.192 0.000 1.353 227 C CA 0.053 58.918 59.018 -0.254 0.000 1.749 227 C CB -0.304 27.135 27.740 -0.501 0.000 2.088 227 C HN 0.504 nan 8.230 nan 0.000 0.508 228 F N 1.180 121.216 119.950 0.144 0.000 2.446 228 F HA 0.278 4.804 4.527 -0.001 0.000 0.292 228 F C 1.569 177.477 175.800 0.181 0.000 1.096 228 F CA 0.450 58.589 58.000 0.232 0.000 1.438 228 F CB -0.560 38.525 39.000 0.143 0.000 1.107 228 F HN -0.048 nan 8.300 nan 0.000 0.546 229 S N 0.236 116.099 115.700 0.273 0.000 2.438 229 S HA 0.586 5.055 4.470 -0.001 0.000 0.293 229 S C 0.569 175.245 174.600 0.127 0.000 1.141 229 S CA -0.043 58.256 58.200 0.165 0.000 1.080 229 S CB 0.683 63.956 63.200 0.122 0.000 0.978 229 S HN 0.648 nan 8.310 nan 0.000 0.479 230 G N 3.523 112.392 108.800 0.115 0.000 2.501 230 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.213 230 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.213 230 G C -1.316 173.659 174.900 0.125 0.000 1.158 230 G CA -0.971 44.184 45.100 0.093 0.000 1.079 230 G HN 0.499 nan 8.290 nan 0.000 0.586 231 K N 1.000 121.460 120.400 0.099 0.000 2.250 231 K HA 0.165 4.484 4.320 -0.001 0.000 0.277 231 K C 0.518 177.209 176.600 0.151 0.000 1.091 231 K CA -0.171 56.180 56.287 0.107 0.000 1.046 231 K CB -0.373 32.162 32.500 0.058 0.000 0.982 231 K HN 0.431 nan 8.250 nan 0.000 0.429 232 F N 2.149 122.123 119.950 0.039 0.000 2.816 232 F HA -0.080 4.446 4.527 -0.001 0.000 0.302 232 F C 0.672 176.510 175.800 0.064 0.000 1.178 232 F CA -0.062 57.967 58.000 0.048 0.000 1.421 232 F CB -0.230 38.806 39.000 0.059 0.000 1.114 232 F HN 0.250 nan 8.300 nan 0.000 0.573 233 T N -1.690 112.898 114.554 0.057 0.000 2.695 233 T HA -0.187 4.162 4.350 -0.001 0.000 0.264 233 T C 1.296 175.990 174.700 -0.009 0.000 0.993 233 T CA -0.037 62.081 62.100 0.031 0.000 1.248 233 T CB -0.734 68.157 68.868 0.039 0.000 0.946 233 T HN 0.563 nan 8.240 nan 0.000 0.526 234 Y N 2.367 122.542 120.300 -0.208 0.000 2.256 234 Y HA -0.194 4.355 4.550 -0.001 0.000 0.288 234 Y C 2.030 177.858 175.900 -0.121 0.000 1.155 234 Y CA 0.983 58.951 58.100 -0.220 0.000 1.203 234 Y CB 0.295 38.642 38.460 -0.189 0.000 0.980 234 Y HN 0.634 nan 8.280 nan 0.000 0.530 235 E N -0.095 120.096 120.200 -0.014 0.000 2.110 235 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 235 E C 1.957 178.533 176.600 -0.040 0.000 0.950 235 E CA 0.352 56.694 56.400 -0.097 0.000 0.840 235 E CB -0.604 29.033 29.700 -0.105 0.000 0.809 235 E HN 0.376 nan 8.360 nan 0.000 0.465 236 E N 1.644 121.836 120.200 -0.014 0.000 2.086 236 E HA -0.210 4.139 4.350 -0.001 0.000 0.200 236 E C 2.019 178.618 176.600 -0.003 0.000 1.012 236 E CA 1.073 57.471 56.400 -0.004 0.000 0.812 236 E CB -0.253 29.452 29.700 0.008 0.000 0.743 236 E HN 0.192 nan 8.360 nan 0.000 0.453 237 M N 0.265 119.864 119.600 -0.001 0.000 2.149 237 M HA -0.222 4.257 4.480 -0.001 0.000 0.261 237 M C 2.070 178.370 176.300 -0.000 0.000 1.064 237 M CA 1.858 57.156 55.300 -0.004 0.000 1.102 237 M CB -0.048 32.541 32.600 -0.018 0.000 1.369 237 M HN -0.131 nan 8.290 nan 0.000 0.408 238 K N 0.649 121.047 120.400 -0.003 0.000 2.360 238 K HA -0.155 4.165 4.320 -0.001 0.000 0.201 238 K C 1.767 178.364 176.600 -0.006 0.000 1.046 238 K CA 1.347 57.631 56.287 -0.006 0.000 0.945 238 K CB -0.150 32.330 32.500 -0.034 0.000 0.750 238 K HN 0.390 nan 8.250 nan 0.000 0.464 239 K N -0.648 119.748 120.400 -0.006 0.000 2.323 239 K HA 0.067 4.386 4.320 -0.001 0.000 0.197 239 K C 1.228 177.835 176.600 0.012 0.000 1.043 239 K CA 0.045 56.332 56.287 -0.000 0.000 0.997 239 K CB 0.253 32.750 32.500 -0.004 0.000 0.807 239 K HN -0.075 nan 8.250 nan 0.000 0.497 240 R N 0.688 121.195 120.500 0.012 0.000 2.316 240 R HA 0.058 4.398 4.340 -0.001 0.000 0.202 240 R C 1.675 177.992 176.300 0.028 0.000 1.029 240 R CA 0.540 56.651 56.100 0.019 0.000 1.018 240 R CB -0.125 30.182 30.300 0.012 0.000 0.888 240 R HN 0.354 nan 8.270 nan 0.000 0.471 241 I N -0.455 120.132 120.570 0.027 0.000 2.867 241 I HA -0.033 4.136 4.170 -0.001 0.000 0.265 241 I C 0.189 176.332 176.117 0.045 0.000 1.162 241 I CA 0.610 61.932 61.300 0.036 0.000 1.471 241 I CB 0.540 38.558 38.000 0.030 0.000 1.123 241 I HN -0.285 nan 8.210 nan 0.000 0.440 242 V N 0.746 120.683 119.914 0.038 0.000 2.555 242 V HA 0.610 4.730 4.120 -0.001 0.000 0.283 242 V C 0.350 176.464 176.094 0.032 0.000 1.020 242 V CA 0.056 62.381 62.300 0.043 0.000 0.883 242 V CB 0.956 32.803 31.823 0.041 0.000 1.030 242 V HN 0.474 nan 8.190 nan 0.000 0.448 243 G N 4.186 113.011 108.800 0.043 0.000 3.465 243 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.196 243 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.196 243 G C 0.512 175.439 174.900 0.045 0.000 1.170 243 G CA 0.430 45.550 45.100 0.034 0.000 0.887 243 G HN 0.545 nan 8.290 nan 0.000 0.444 244 N N 0.771 119.498 118.700 0.045 0.000 2.294 244 N HA 0.310 5.049 4.740 -0.001 0.000 0.186 244 N C 1.302 176.851 175.510 0.065 0.000 1.107 244 N CA 0.244 53.323 53.050 0.049 0.000 0.884 244 N CB 1.186 39.693 38.487 0.033 0.000 1.030 244 N HN 0.492 nan 8.380 nan 0.000 0.482 245 G N -0.029 108.814 108.800 0.072 0.000 2.563 245 G HA2 0.524 4.483 3.960 -0.001 0.000 0.283 245 G HA3 0.524 4.483 3.960 -0.001 0.000 0.283 245 G C 0.467 175.448 174.900 0.134 0.000 1.309 245 G CA 0.302 45.457 45.100 0.092 0.000 1.022 245 G HN 0.277 nan 8.290 nan 0.000 0.501 246 G N -1.696 107.199 108.800 0.157 0.000 2.660 246 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.215 246 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.215 246 G C 1.012 176.037 174.900 0.208 0.000 1.345 246 G CA -0.025 45.196 45.100 0.201 0.000 0.877 246 G HN 1.055 nan 8.290 nan 0.000 0.549 247 L N -0.307 121.070 121.223 0.257 0.000 2.137 247 L HA -0.169 4.170 4.340 -0.001 0.000 0.213 247 L C 3.109 180.109 176.870 0.217 0.000 1.085 247 L CA 2.019 56.991 54.840 0.221 0.000 0.760 247 L CB -0.622 41.586 42.059 0.248 0.000 0.893 247 L HN 0.551 nan 8.230 nan 0.000 0.434 248 V N -0.438 119.589 119.914 0.188 0.000 2.548 248 V HA -0.190 3.929 4.120 -0.001 0.000 0.249 248 V C 2.491 178.680 176.094 0.158 0.000 1.055 248 V CA 1.698 64.089 62.300 0.152 0.000 1.065 248 V CB 0.063 31.954 31.823 0.115 0.000 0.681 248 V HN 0.443 nan 8.190 nan 0.000 0.462 249 A N -1.632 121.299 122.820 0.185 0.000 2.014 249 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 249 A C 1.860 179.521 177.584 0.128 0.000 1.163 249 A CA 1.655 53.769 52.037 0.128 0.000 0.652 249 A CB -0.467 18.592 19.000 0.098 0.000 0.808 249 A HN 0.661 nan 8.150 nan 0.000 0.449 250 Y N -0.539 119.812 120.300 0.085 0.000 2.217 250 Y HA 0.213 4.762 4.550 -0.001 0.000 0.286 250 Y C 1.869 177.921 175.900 0.253 0.000 1.117 250 Y CA 0.918 59.132 58.100 0.189 0.000 1.113 250 Y CB -0.394 38.134 38.460 0.114 0.000 1.053 250 Y HN 0.068 nan 8.280 nan 0.000 0.501 251 L N -0.421 121.032 121.223 0.383 0.000 2.627 251 L HA 0.181 4.520 4.340 -0.001 0.000 0.233 251 L C 1.887 178.862 176.870 0.175 0.000 1.144 251 L CA 0.762 55.767 54.840 0.275 0.000 0.892 251 L CB -0.893 41.284 42.059 0.196 0.000 1.039 251 L HN 0.611 nan 8.230 nan 0.000 0.442 252 G N -0.140 108.754 108.800 0.157 0.000 2.674 252 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.236 252 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.236 252 G C 0.723 175.676 174.900 0.089 0.000 1.178 252 G CA 0.922 46.083 45.100 0.102 0.000 0.721 252 G HN 0.362 nan 8.290 nan 0.000 0.515 253 T N -0.872 113.735 114.554 0.089 0.000 2.801 253 T HA 0.537 4.886 4.350 -0.001 0.000 0.324 253 T C 1.421 176.170 174.700 0.082 0.000 1.088 253 T CA 1.499 63.641 62.100 0.069 0.000 0.975 253 T CB 1.184 70.081 68.868 0.048 0.000 1.316 253 T HN 1.309 nan 8.240 nan 0.000 0.533 254 S N -0.775 114.966 115.700 0.069 0.000 2.702 254 S HA 0.165 4.634 4.470 -0.001 0.000 0.257 254 S C -0.743 173.898 174.600 0.069 0.000 0.981 254 S CA -0.336 57.913 58.200 0.082 0.000 1.414 254 S CB 0.117 63.363 63.200 0.077 0.000 1.239 254 S HN 0.727 nan 8.310 nan 0.000 0.676 255 D N 1.845 122.272 120.400 0.044 0.000 2.317 255 D HA 0.605 5.244 4.640 -0.001 0.000 0.234 255 D C 1.267 177.567 176.300 -0.001 0.000 1.112 255 D CA 0.347 54.363 54.000 0.026 0.000 0.840 255 D CB 1.831 42.638 40.800 0.010 0.000 1.078 255 D HN 0.269 nan 8.370 nan 0.000 0.486 256 A N 5.544 128.378 122.820 0.024 0.000 1.865 256 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 256 A C 2.051 179.558 177.584 -0.127 0.000 1.191 256 A CA 1.199 53.226 52.037 -0.017 0.000 0.623 256 A CB -0.219 18.856 19.000 0.125 0.000 0.826 256 A HN 0.690 nan 8.150 nan 0.000 0.444 257 R N -0.849 119.619 120.500 -0.054 0.000 2.127 257 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 257 R C 2.201 178.449 176.300 -0.086 0.000 1.134 257 R CA 1.534 57.596 56.100 -0.063 0.000 0.975 257 R CB -0.275 30.008 30.300 -0.029 0.000 0.865 257 R HN 0.694 nan 8.270 nan 0.000 0.447 258 E N 0.848 121.005 120.200 -0.071 0.000 2.047 258 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 258 E C 1.877 178.413 176.600 -0.106 0.000 0.987 258 E CA 1.259 57.622 56.400 -0.062 0.000 0.799 258 E CB -0.101 29.581 29.700 -0.030 0.000 0.752 258 E HN 0.037 nan 8.360 nan 0.000 0.449 259 V N 0.180 119.997 119.914 -0.162 0.000 2.490 259 V HA -0.214 3.906 4.120 -0.001 0.000 0.250 259 V C 2.373 178.253 176.094 -0.357 0.000 1.061 259 V CA 1.527 63.678 62.300 -0.248 0.000 1.064 259 V CB -0.413 31.193 31.823 -0.361 0.000 0.670 259 V HN 0.194 nan 8.190 nan 0.000 0.461 260 V N -0.075 119.608 119.914 -0.386 0.000 2.759 260 V HA -0.191 3.928 4.120 -0.001 0.000 0.256 260 V C 2.482 178.449 176.094 -0.212 0.000 1.080 260 V CA 1.908 63.974 62.300 -0.389 0.000 1.101 260 V CB -0.856 30.823 31.823 -0.240 0.000 0.698 260 V HN 0.490 nan 8.190 nan 0.000 0.477 261 R N -0.015 120.402 120.500 -0.138 0.000 2.148 261 R HA -0.047 4.292 4.340 -0.001 0.000 0.223 261 R C 2.451 178.713 176.300 -0.063 0.000 1.088 261 R CA 0.971 57.028 56.100 -0.072 0.000 0.985 261 R CB 0.035 30.307 30.300 -0.048 0.000 0.880 261 R HN 0.469 nan 8.270 nan 0.000 0.451 262 R N -0.237 120.210 120.500 -0.089 0.000 2.090 262 R HA 0.087 4.426 4.340 -0.001 0.000 0.219 262 R C 2.297 178.561 176.300 -0.060 0.000 1.100 262 R CA 0.921 56.990 56.100 -0.051 0.000 0.991 262 R CB -0.175 30.105 30.300 -0.033 0.000 0.893 262 R HN 0.190 nan 8.270 nan 0.000 0.443 263 I N 1.489 121.970 120.570 -0.148 0.000 2.208 263 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 263 I C 2.132 178.216 176.117 -0.055 0.000 1.097 263 I CA 1.573 62.776 61.300 -0.162 0.000 1.363 263 I CB -0.255 37.462 38.000 -0.471 0.000 1.051 263 I HN 0.150 nan 8.210 nan 0.000 0.413 264 K N 0.477 120.850 120.400 -0.044 0.000 2.026 264 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 264 K C 2.187 178.818 176.600 0.051 0.000 1.048 264 K CA 1.439 57.764 56.287 0.062 0.000 0.929 264 K CB -0.215 32.324 32.500 0.064 0.000 0.713 264 K HN 0.376 nan 8.250 nan 0.000 0.439 265 Q N -1.066 118.748 119.800 0.024 0.000 2.096 265 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 265 Q C 1.357 177.380 176.000 0.039 0.000 0.982 265 Q CA 1.525 57.345 55.803 0.028 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 -0.071 108.755 108.800 0.042 0.000 3.288 266 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.219 266 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.219 266 G C -0.491 174.447 174.900 0.063 0.000 0.944 266 G CA -0.229 44.905 45.100 0.056 0.000 0.854 266 G HN 0.233 nan 8.290 nan 0.000 0.632 267 D N 1.190 121.623 120.400 0.055 0.000 2.433 267 D HA 0.109 4.748 4.640 -0.001 0.000 0.274 267 D C 1.364 177.726 176.300 0.104 0.000 1.344 267 D CA 0.256 54.305 54.000 0.082 0.000 0.989 267 D CB 0.940 41.783 40.800 0.071 0.000 1.116 267 D HN 0.340 nan 8.370 nan 0.000 0.533 268 E N 4.507 124.787 120.200 0.133 0.000 2.107 268 E HA -0.111 4.238 4.350 -0.001 0.000 0.191 268 E C 1.678 178.383 176.600 0.176 0.000 0.982 268 E CA 0.815 57.298 56.400 0.138 0.000 0.809 268 E CB -0.235 29.546 29.700 0.135 0.000 0.756 268 E HN 0.719 nan 8.360 nan 0.000 0.459 269 W N 0.740 122.065 121.300 0.043 0.000 2.363 269 W HA -0.162 4.497 4.660 -0.001 0.000 0.296 269 W C 1.706 178.266 176.519 0.069 0.000 1.212 269 W CA 1.728 59.107 57.345 0.056 0.000 1.260 269 W CB -0.178 29.315 29.460 0.056 0.000 1.131 269 W HN 0.201 nan 8.180 nan 0.000 0.530 270 A N 0.846 123.730 122.820 0.107 0.000 1.898 270 A HA -0.237 4.082 4.320 -0.001 0.000 0.216 270 A C 2.037 179.605 177.584 -0.026 0.000 1.181 270 A CA 1.903 53.942 52.037 0.002 0.000 0.620 270 A CB -0.993 18.022 19.000 0.026 0.000 0.819 270 A HN 0.326 nan 8.150 nan 0.000 0.442 271 K N -0.305 120.104 120.400 0.015 0.000 2.147 271 K HA -0.180 4.139 4.320 -0.001 0.000 0.205 271 K C 2.254 178.875 176.600 0.035 0.000 1.049 271 K CA 1.421 57.765 56.287 0.094 0.000 0.936 271 K CB -0.163 32.411 32.500 0.124 0.000 0.722 271 K HN 0.481 nan 8.250 nan 0.000 0.446 272 R N 0.278 120.719 120.500 -0.099 0.000 2.064 272 R HA -0.106 4.233 4.340 -0.001 0.000 0.228 272 R C 2.084 178.235 176.300 -0.249 0.000 1.144 272 R CA 1.788 57.761 56.100 -0.212 0.000 0.932 272 R CB -0.395 29.718 30.300 -0.311 0.000 0.833 272 R HN 0.050 nan 8.270 nan 0.000 0.429 273 V N 0.528 120.214 119.914 -0.381 0.000 2.332 273 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 273 V C 2.145 178.246 176.094 0.012 0.000 1.055 273 V CA 1.966 64.066 62.300 -0.333 0.000 1.038 273 V CB -0.833 30.679 31.823 -0.519 0.000 0.651 273 V HN 0.418 nan 8.190 nan 0.000 0.450 274 Y N 1.140 121.406 120.300 -0.055 0.000 2.145 274 Y HA -0.216 4.333 4.550 -0.001 0.000 0.286 274 Y C 2.792 178.777 175.900 0.141 0.000 1.145 274 Y CA 2.153 60.301 58.100 0.080 0.000 1.148 274 Y CB -0.337 38.186 38.460 0.105 0.000 0.981 274 Y HN 0.082 nan 8.280 nan 0.000 0.507 275 R N -0.005 120.540 120.500 0.075 0.000 2.152 275 R HA -0.124 4.215 4.340 -0.001 0.000 0.232 275 R C 2.131 178.287 176.300 -0.240 0.000 1.117 275 R CA 1.073 56.945 56.100 -0.380 0.000 0.981 275 R CB -0.364 29.474 30.300 -0.769 0.000 0.870 275 R HN 0.401 nan 8.270 nan 0.000 0.451 276 A N 0.495 123.251 122.820 -0.106 0.000 1.970 276 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 276 A C 2.079 179.689 177.584 0.043 0.000 1.170 276 A CA 1.034 53.083 52.037 0.019 0.000 0.645 276 A CB -0.360 18.683 19.000 0.071 0.000 0.816 276 A HN 0.470 nan 8.150 nan 0.000 0.447 277 M N -0.407 119.099 119.600 -0.158 0.000 2.175 277 M HA -0.053 4.426 4.480 -0.001 0.000 0.264 277 M C 2.206 178.293 176.300 -0.354 0.000 1.063 277 M CA 1.500 56.402 55.300 -0.663 0.000 1.119 277 M CB -0.172 32.022 32.600 -0.676 0.000 1.377 277 M HN 0.399 nan 8.290 nan 0.000 0.415 278 A N -0.481 122.227 122.820 -0.186 0.000 1.898 278 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 278 A C 1.927 179.527 177.584 0.027 0.000 1.181 278 A CA 1.444 53.452 52.037 -0.048 0.000 0.620 278 A CB -1.265 17.820 19.000 0.142 0.000 0.819 278 A HN 0.712 nan 8.150 nan 0.000 0.442 279 Y N 0.661 120.902 120.300 -0.097 0.000 2.081 279 Y HA -0.301 4.248 4.550 -0.001 0.000 0.280 279 Y C 2.550 178.466 175.900 0.027 0.000 1.163 279 Y CA 2.438 60.510 58.100 -0.048 0.000 1.135 279 Y CB -0.540 37.879 38.460 -0.069 0.000 0.970 279 Y HN 0.443 nan 8.280 nan 0.000 0.498 280 Q N -0.270 119.565 119.800 0.059 0.000 2.084 280 Q HA -0.178 4.161 4.340 -0.001 0.000 0.202 280 Q C 2.396 178.511 176.000 0.191 0.000 0.978 280 Q CA 1.986 57.877 55.803 0.146 0.000 0.844 280 Q CB -0.225 28.580 28.738 0.113 0.000 0.898 280 Q HN 0.568 nan 8.270 nan 0.000 0.426 281 I N 0.572 121.137 120.570 -0.007 0.000 2.208 281 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 281 I C 2.409 178.570 176.117 0.072 0.000 1.097 281 I CA 1.003 62.303 61.300 0.001 0.000 1.363 281 I CB -0.425 37.527 38.000 -0.079 0.000 1.051 281 I HN 0.176 nan 8.210 nan 0.000 0.413 282 A N 0.902 123.737 122.820 0.025 0.000 1.877 282 A HA -0.225 4.094 4.320 -0.001 0.000 0.216 282 A C 2.306 179.888 177.584 -0.003 0.000 1.186 282 A CA 1.641 53.685 52.037 0.011 0.000 0.620 282 A CB -0.465 18.534 19.000 -0.001 0.000 0.822 282 A HN 0.311 nan 8.150 nan 0.000 0.443 283 K N -1.280 119.078 120.400 -0.069 0.000 2.103 283 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 283 K C 1.889 178.418 176.600 -0.118 0.000 1.048 283 K CA 1.515 57.705 56.287 -0.161 0.000 0.930 283 K CB -0.209 32.099 32.500 -0.320 0.000 0.716 283 K HN 0.737 nan 8.250 nan 0.000 0.444 284 W N 0.797 122.040 121.300 -0.095 0.000 2.518 284 W HA 0.020 4.679 4.660 -0.001 0.000 0.273 284 W C 1.739 178.226 176.519 -0.053 0.000 1.247 284 W CA 0.613 57.922 57.345 -0.061 0.000 1.288 284 W CB -0.065 29.365 29.460 -0.051 0.000 1.107 284 W HN 0.059 nan 8.180 nan 0.000 0.586 285 I N -0.019 120.630 120.570 0.133 0.000 2.252 285 I HA -0.186 3.983 4.170 -0.001 0.000 0.245 285 I C 2.659 178.770 176.117 -0.010 0.000 1.102 285 I CA 1.642 62.969 61.300 0.045 0.000 1.385 285 I CB -1.073 36.931 38.000 0.007 0.000 1.064 285 I HN -0.118 nan 8.210 nan 0.000 0.414 286 G N 0.535 109.322 108.800 -0.021 0.000 2.422 286 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.218 286 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.218 286 G C 1.707 176.580 174.900 -0.045 0.000 1.140 286 G CA 0.531 45.616 45.100 -0.025 0.000 0.775 286 G HN 0.294 nan 8.290 nan 0.000 0.545 287 K N -0.492 119.860 120.400 -0.081 0.000 2.026 287 K HA -0.018 4.301 4.320 -0.001 0.000 0.208 287 K C 2.483 179.057 176.600 -0.043 0.000 1.048 287 K CA 1.092 57.311 56.287 -0.115 0.000 0.929 287 K CB -0.144 32.214 32.500 -0.237 0.000 0.713 287 K HN 0.112 nan 8.250 nan 0.000 0.439 288 M N 0.307 119.906 119.600 -0.001 0.000 2.296 288 M HA -0.037 4.442 4.480 -0.001 0.000 0.265 288 M C 2.231 178.524 176.300 -0.012 0.000 1.064 288 M CA 1.143 56.450 55.300 0.010 0.000 1.109 288 M CB -0.905 31.717 32.600 0.037 0.000 1.396 288 M HN 0.245 nan 8.290 nan 0.000 0.430 289 A N 0.249 123.050 122.820 -0.032 0.000 1.933 289 A HA 0.003 4.322 4.320 -0.001 0.000 0.218 289 A C 2.417 179.982 177.584 -0.031 0.000 1.175 289 A CA 1.934 53.940 52.037 -0.051 0.000 0.628 289 A CB -0.765 18.178 19.000 -0.095 0.000 0.814 289 A HN 0.462 nan 8.150 nan 0.000 0.444 290 A N -0.583 122.224 122.820 -0.022 0.000 1.969 290 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 290 A C 2.163 179.739 177.584 -0.013 0.000 1.169 290 A CA 1.594 53.623 52.037 -0.014 0.000 0.635 290 A CB -0.774 18.214 19.000 -0.020 0.000 0.810 290 A HN 0.376 nan 8.150 nan 0.000 0.445 291 V N -0.032 119.874 119.914 -0.013 0.000 2.407 291 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 291 V C 2.139 178.228 176.094 -0.007 0.000 1.055 291 V CA 1.720 64.015 62.300 -0.007 0.000 1.049 291 V CB -0.629 31.192 31.823 -0.003 0.000 0.662 291 V HN 0.571 nan 8.190 nan 0.000 0.455 292 L N -0.576 120.641 121.223 -0.010 0.000 2.612 292 L HA 0.146 4.485 4.340 -0.001 0.000 0.230 292 L C 1.019 177.879 176.870 -0.016 0.000 1.140 292 L CA 0.192 55.025 54.840 -0.012 0.000 0.896 292 L CB -0.498 41.553 42.059 -0.015 0.000 1.065 292 L HN 0.341 nan 8.230 nan 0.000 0.447 293 K N 0.074 120.466 120.400 -0.013 0.000 3.069 293 K HA -0.264 4.055 4.320 -0.001 0.000 0.267 293 K C 1.135 177.727 176.600 -0.013 0.000 1.082 293 K CA 0.277 56.557 56.287 -0.010 0.000 0.782 293 K CB -1.935 30.560 32.500 -0.009 0.000 1.230 293 K HN 0.605 nan 8.250 nan 0.000 0.488 294 G N 0.176 108.962 108.800 -0.022 0.000 2.253 294 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.251 294 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.251 294 G C -0.071 174.801 174.900 -0.047 0.000 0.998 294 G CA 0.329 45.410 45.100 -0.032 0.000 0.621 294 G HN 0.370 nan 8.290 nan 0.000 0.524 295 E N 1.112 121.289 120.200 -0.038 0.000 1.896 295 E HA 0.337 4.686 4.350 -0.001 0.000 0.276 295 E C -0.061 176.509 176.600 -0.051 0.000 1.171 295 E CA 0.375 56.751 56.400 -0.041 0.000 1.118 295 E CB 0.322 30.005 29.700 -0.028 0.000 1.077 295 E HN 0.342 nan 8.360 nan 0.000 0.452 296 V N 2.717 122.584 119.914 -0.078 0.000 2.483 296 V HA 0.083 4.202 4.120 -0.001 0.000 0.297 296 V C 0.945 176.949 176.094 -0.150 0.000 1.027 296 V CA -0.745 61.501 62.300 -0.090 0.000 0.855 296 V CB 2.023 33.783 31.823 -0.104 0.000 0.995 296 V HN 0.316 nan 8.190 nan 0.000 0.424 297 D N 3.056 123.380 120.400 -0.127 0.000 2.091 297 D HA 0.067 4.706 4.640 -0.001 0.000 0.199 297 D C -0.052 175.850 176.300 -0.664 0.000 0.980 297 D CA 1.949 55.776 54.000 -0.290 0.000 0.831 297 D CB 0.320 41.135 40.800 0.024 0.000 0.987 297 D HN 0.424 nan 8.370 nan 0.000 0.460 298 F N -0.875 119.048 119.950 -0.044 0.000 2.662 298 F HA 0.445 4.971 4.527 -0.001 0.000 0.312 298 F C -0.456 175.300 175.800 -0.074 0.000 1.113 298 F CA -0.900 57.071 58.000 -0.048 0.000 0.951 298 F CB 1.800 40.782 39.000 -0.031 0.000 1.344 298 F HN -0.355 nan 8.300 nan 0.000 0.462 299 I N 2.749 123.397 120.570 0.131 0.000 2.355 299 I HA 0.430 4.600 4.170 -0.001 0.000 0.288 299 I C -1.134 175.004 176.117 0.035 0.000 0.999 299 I CA -0.838 60.478 61.300 0.027 0.000 1.163 299 I CB 1.513 39.501 38.000 -0.021 0.000 1.316 299 I HN 0.176 nan 8.210 nan 0.000 0.454 300 V N 7.669 127.564 119.914 -0.032 0.000 2.394 300 V HA 0.372 4.491 4.120 -0.001 0.000 0.282 300 V C 0.076 176.132 176.094 -0.062 0.000 1.031 300 V CA -0.528 61.728 62.300 -0.074 0.000 0.881 300 V CB 1.630 33.313 31.823 -0.233 0.000 0.982 300 V HN 0.479 nan 8.190 nan 0.000 0.451 301 L N 5.022 126.233 121.223 -0.020 0.000 2.262 301 L HA 0.579 4.919 4.340 -0.001 0.000 0.288 301 L C 0.278 177.121 176.870 -0.045 0.000 1.035 301 L CA 0.250 55.068 54.840 -0.036 0.000 0.820 301 L CB 1.480 43.528 42.059 -0.020 0.000 1.204 301 L HN 0.746 nan 8.230 nan 0.000 0.424 302 T N 1.645 116.138 114.554 -0.101 0.000 2.773 302 T HA 0.898 5.247 4.350 -0.001 0.000 0.278 302 T C -0.139 174.369 174.700 -0.320 0.000 1.011 302 T CA 0.306 62.328 62.100 -0.131 0.000 1.014 302 T CB 1.855 70.680 68.868 -0.072 0.000 1.293 302 T HN 0.930 nan 8.240 nan 0.000 0.554 303 G N -0.518 108.036 108.800 -0.410 0.000 2.655 303 G HA2 0.172 4.131 3.960 -0.001 0.000 0.680 303 G HA3 0.172 4.131 3.960 -0.001 0.000 0.680 303 G C 0.793 175.471 174.900 -0.371 0.000 1.302 303 G CA 0.014 44.677 45.100 -0.727 0.000 0.872 303 G HN 1.309 nan 8.290 nan 0.000 0.540 304 G N -0.657 107.997 108.800 -0.243 0.000 2.446 304 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.217 304 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.217 304 G C 1.959 176.859 174.900 -0.001 0.000 1.168 304 G CA 1.431 46.516 45.100 -0.025 0.000 0.771 304 G HN 0.965 nan 8.290 nan 0.000 0.551 305 L N 0.894 122.080 121.223 -0.061 0.000 2.265 305 L HA -0.037 4.302 4.340 -0.001 0.000 0.215 305 L C 3.249 180.096 176.870 -0.038 0.000 1.117 305 L CA 0.571 55.406 54.840 -0.009 0.000 0.782 305 L CB -0.351 41.690 42.059 -0.029 0.000 0.914 305 L HN 0.306 nan 8.230 nan 0.000 0.441 306 A N -0.857 121.874 122.820 -0.148 0.000 2.131 306 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 306 A C 1.984 179.482 177.584 -0.142 0.000 1.158 306 A CA 1.260 53.199 52.037 -0.163 0.000 0.665 306 A CB -0.653 18.211 19.000 -0.226 0.000 0.795 306 A HN 0.434 nan 8.150 nan 0.000 0.460 307 H N -0.337 118.724 119.070 -0.016 0.000 2.363 307 H HA 0.002 4.558 4.556 -0.001 0.000 0.301 307 H C 0.678 176.008 175.328 0.004 0.000 1.074 307 H CA 0.966 57.009 56.048 -0.008 0.000 1.354 307 H CB -0.105 29.653 29.762 -0.007 0.000 1.397 307 H HN 0.422 nan 8.280 nan 0.000 0.516 308 E N 2.277 122.566 120.200 0.148 0.000 2.037 308 E HA -0.054 4.295 4.350 -0.001 0.000 0.253 308 E C -0.017 176.626 176.600 0.071 0.000 1.265 308 E CA 0.189 56.664 56.400 0.124 0.000 0.972 308 E CB -0.100 29.710 29.700 0.184 0.000 1.054 308 E HN 0.404 nan 8.360 nan 0.000 0.432 309 K N 2.405 122.827 120.400 0.036 0.000 2.410 309 K HA 0.104 4.423 4.320 -0.001 0.000 0.200 309 K C 1.027 177.571 176.600 -0.093 0.000 1.023 309 K CA 0.032 56.305 56.287 -0.023 0.000 1.149 309 K CB 0.655 33.144 32.500 -0.019 0.000 0.859 309 K HN 0.326 nan 8.250 nan 0.000 0.514 310 E N -0.547 119.597 120.200 -0.093 0.000 2.162 310 E HA 0.051 4.400 4.350 -0.001 0.000 0.193 310 E C 0.584 176.764 176.600 -0.699 0.000 0.953 310 E CA 0.836 57.048 56.400 -0.314 0.000 0.849 310 E CB 0.236 29.826 29.700 -0.183 0.000 0.810 310 E HN 0.173 nan 8.360 nan 0.000 0.470 311 F N -0.537 119.167 119.950 -0.411 0.000 2.362 311 F HA 0.105 4.632 4.527 -0.001 0.000 0.264 311 F C 1.750 177.047 175.800 -0.838 0.000 0.905 311 F CA -0.442 56.970 58.000 -0.980 0.000 1.142 311 F CB -0.791 37.571 39.000 -1.063 0.000 1.250 311 F HN -0.127 nan 8.300 nan 0.000 0.771 312 L N 0.951 122.104 121.223 -0.116 0.000 1.957 312 L HA -0.236 4.104 4.340 -0.001 0.000 0.228 312 L C 2.277 179.152 176.870 0.007 0.000 1.086 312 L CA 1.943 56.765 54.840 -0.029 0.000 0.796 312 L CB -1.052 40.995 42.059 -0.020 0.000 0.900 312 L HN 0.066 nan 8.230 nan 0.000 0.439 313 V N -0.055 119.848 119.914 -0.019 0.000 2.282 313 V HA -0.269 3.851 4.120 -0.001 0.000 0.249 313 V C -0.017 176.079 176.094 0.004 0.000 1.057 313 V CA 2.584 64.879 62.300 -0.009 0.000 1.032 313 V CB -1.958 29.852 31.823 -0.021 0.000 0.645 313 V HN 0.403 nan 8.190 nan 0.000 0.447 314 P HA -0.133 nan 4.420 nan 0.000 0.215 314 P C 1.477 178.850 177.300 0.122 0.000 1.157 314 P CA 1.471 64.552 63.100 -0.032 0.000 0.868 314 P CB -0.147 31.451 31.700 -0.170 0.000 0.788 315 W N -0.295 121.026 121.300 0.036 0.000 2.335 315 W HA -0.096 4.563 4.660 -0.001 0.000 0.311 315 W C 2.243 178.785 176.519 0.038 0.000 1.213 315 W CA 0.746 58.119 57.345 0.046 0.000 1.274 315 W CB -1.569 27.925 29.460 0.057 0.000 1.148 315 W HN -0.047 nan 8.180 nan 0.000 0.498 316 I N -0.178 120.546 120.570 0.257 0.000 2.142 316 I HA -0.315 3.854 4.170 -0.001 0.000 0.240 316 I C 2.263 178.447 176.117 0.112 0.000 1.078 316 I CA 1.889 63.274 61.300 0.141 0.000 1.343 316 I CB -1.290 36.756 38.000 0.076 0.000 1.046 316 I HN -0.135 nan 8.210 nan 0.000 0.405 317 T N 0.940 115.551 114.554 0.094 0.000 2.699 317 T HA -0.226 4.124 4.350 -0.001 0.000 0.268 317 T C 1.789 176.547 174.700 0.096 0.000 1.036 317 T CA 1.470 63.614 62.100 0.074 0.000 1.147 317 T CB -0.279 68.623 68.868 0.056 0.000 0.862 317 T HN 0.333 nan 8.240 nan 0.000 0.446 318 K N 0.485 120.960 120.400 0.125 0.000 2.360 318 K HA 0.001 4.321 4.320 -0.001 0.000 0.201 318 K C 2.309 178.997 176.600 0.147 0.000 1.046 318 K CA 0.821 57.187 56.287 0.132 0.000 0.945 318 K CB -0.008 32.583 32.500 0.153 0.000 0.750 318 K HN 0.336 nan 8.250 nan 0.000 0.464 319 R N -0.100 120.493 120.500 0.155 0.000 2.254 319 R HA 0.026 4.366 4.340 -0.001 0.000 0.193 319 R C 1.847 178.309 176.300 0.271 0.000 0.929 319 R CA 0.621 56.830 56.100 0.182 0.000 1.038 319 R CB 0.470 30.853 30.300 0.139 0.000 1.009 319 R HN 0.095 nan 8.270 nan 0.000 0.512 320 V N -2.247 117.759 119.914 0.153 0.000 3.604 320 V HA 0.107 4.227 4.120 -0.001 0.000 0.277 320 V C 1.759 177.758 176.094 -0.159 0.000 1.399 320 V CA 0.495 62.784 62.300 -0.017 0.000 1.034 320 V CB 0.789 32.571 31.823 -0.069 0.000 0.824 320 V HN 0.152 nan 8.190 nan 0.000 0.439 321 S N 1.905 117.610 115.700 0.008 0.000 2.528 321 S HA -0.172 4.298 4.470 -0.001 0.000 0.244 321 S C 1.605 176.198 174.600 -0.012 0.000 0.982 321 S CA 1.521 59.715 58.200 -0.010 0.000 0.953 321 S CB -1.238 61.992 63.200 0.049 0.000 0.754 321 S HN 0.963 nan 8.310 nan 0.000 0.529 322 F N 0.450 120.398 119.950 -0.004 0.000 2.615 322 F HA 0.400 4.926 4.527 -0.001 0.000 0.297 322 F C 1.515 177.301 175.800 -0.023 0.000 1.124 322 F CA -0.321 57.671 58.000 -0.012 0.000 1.451 322 F CB -0.475 38.518 39.000 -0.011 0.000 1.103 322 F HN 0.165 nan 8.300 nan 0.000 0.569 323 I N 0.709 120.764 120.570 -0.859 0.000 2.400 323 I HA 0.249 4.418 4.170 -0.001 0.000 0.248 323 I C 1.135 177.074 176.117 -0.296 0.000 1.109 323 I CA 0.711 61.625 61.300 -0.643 0.000 1.425 323 I CB -0.376 37.198 38.000 -0.710 0.000 1.094 323 I HN 0.277 nan 8.210 nan 0.000 0.425 324 A N -0.034 122.638 122.820 -0.248 0.000 2.549 324 A HA 0.477 4.797 4.320 -0.001 0.000 0.291 324 A C -2.724 174.783 177.584 -0.128 0.000 1.034 324 A CA -0.868 51.052 52.037 -0.195 0.000 0.655 324 A CB 0.181 19.047 19.000 -0.224 0.000 1.299 324 A HN -0.146 nan 8.150 nan 0.000 0.427 325 P HA 0.301 nan 4.420 nan 0.000 0.266 325 P C -0.416 176.954 177.300 0.117 0.000 1.195 325 P CA 0.253 63.365 63.100 0.020 0.000 0.768 325 P CB 0.621 32.357 31.700 0.060 0.000 0.838 326 V N 4.600 124.577 119.914 0.105 0.000 2.407 326 V HA 0.270 4.389 4.120 -0.001 0.000 0.278 326 V C 0.683 176.856 176.094 0.132 0.000 1.037 326 V CA -0.443 61.920 62.300 0.105 0.000 0.900 326 V CB 0.805 32.660 31.823 0.055 0.000 0.983 326 V HN 0.374 nan 8.190 nan 0.000 0.459 327 L N 5.154 126.467 121.223 0.151 0.000 2.331 327 L HA 0.732 5.072 4.340 -0.001 0.000 0.275 327 L C -0.742 176.246 176.870 0.197 0.000 1.022 327 L CA -0.883 54.062 54.840 0.174 0.000 0.812 327 L CB 2.143 44.329 42.059 0.212 0.000 1.257 327 L HN 0.335 nan 8.230 nan 0.000 0.435 328 V N 2.217 122.251 119.914 0.199 0.000 2.443 328 V HA 0.356 4.475 4.120 -0.001 0.000 0.293 328 V C -0.989 175.212 176.094 0.178 0.000 1.021 328 V CA -0.323 62.079 62.300 0.170 0.000 0.848 328 V CB 1.485 33.326 31.823 0.030 0.000 0.998 328 V HN 0.396 nan 8.190 nan 0.000 0.424 329 F N 5.329 125.215 119.950 -0.107 0.000 2.319 329 F HA 0.483 5.009 4.527 -0.001 0.000 0.356 329 F C -2.253 173.448 175.800 -0.164 0.000 1.100 329 F CA -3.158 54.777 58.000 -0.109 0.000 1.220 329 F CB 0.979 39.925 39.000 -0.090 0.000 1.506 329 F HN 0.301 nan 8.300 nan 0.000 0.512 330 P HA 0.172 nan 4.420 nan 0.000 0.262 330 P C 0.705 177.770 177.300 -0.393 0.000 1.182 330 P CA 1.065 63.915 63.100 -0.417 0.000 0.761 330 P CB 0.531 31.963 31.700 -0.447 0.000 0.795 331 G N 2.597 111.115 108.800 -0.469 0.000 2.593 331 G HA2 0.040 3.999 3.960 -0.001 0.000 0.237 331 G HA3 0.040 3.999 3.960 -0.001 0.000 0.237 331 G C -0.622 174.266 174.900 -0.020 0.000 1.312 331 G CA -0.109 44.920 45.100 -0.119 0.000 0.896 331 G HN 0.942 nan 8.290 nan 0.000 0.574 332 S N -1.735 114.007 115.700 0.070 0.000 2.579 332 S HA 0.674 5.144 4.470 -0.001 0.000 0.272 332 S C -0.584 174.073 174.600 0.095 0.000 1.141 332 S CA 0.093 58.356 58.200 0.104 0.000 0.843 332 S CB 2.044 65.355 63.200 0.185 0.000 1.122 332 S HN 1.302 nan 8.310 nan 0.000 0.468 333 N N 0.436 119.185 118.700 0.081 0.000 2.818 333 N HA 0.158 4.897 4.740 -0.001 0.000 0.301 333 N C 0.698 176.238 175.510 0.050 0.000 1.821 333 N CA -0.383 52.713 53.050 0.077 0.000 0.930 333 N CB 0.331 38.865 38.487 0.079 0.000 1.263 333 N HN 0.596 nan 8.380 nan 0.000 0.487 334 E N 0.555 120.782 120.200 0.046 0.000 2.085 334 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 334 E C 0.888 177.487 176.600 -0.001 0.000 0.994 334 E CA 1.465 57.872 56.400 0.010 0.000 0.801 334 E CB 0.107 29.817 29.700 0.016 0.000 0.743 334 E HN 0.569 nan 8.360 nan 0.000 0.453 335 E N 1.413 121.641 120.200 0.047 0.000 2.005 335 E HA -0.182 4.167 4.350 -0.001 0.000 0.198 335 E C 2.036 178.596 176.600 -0.067 0.000 1.010 335 E CA 1.513 57.951 56.400 0.063 0.000 0.825 335 E CB -0.277 29.561 29.700 0.230 0.000 0.769 335 E HN 0.152 nan 8.360 nan 0.000 0.456 336 K N 0.342 120.778 120.400 0.060 0.000 2.089 336 K HA -0.271 4.048 4.320 -0.001 0.000 0.210 336 K C 2.063 178.558 176.600 -0.175 0.000 1.048 336 K CA 1.578 57.842 56.287 -0.040 0.000 0.926 336 K CB -0.247 32.330 32.500 0.128 0.000 0.714 336 K HN 0.172 nan 8.250 nan 0.000 0.448 337 A N 1.224 123.984 122.820 -0.100 0.000 1.883 337 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 337 A C 2.165 179.657 177.584 -0.154 0.000 1.186 337 A CA 1.561 53.533 52.037 -0.109 0.000 0.624 337 A CB -0.599 18.355 19.000 -0.076 0.000 0.822 337 A HN 0.339 nan 8.150 nan 0.000 0.444 338 L N -0.967 120.157 121.223 -0.166 0.000 2.005 338 L HA -0.171 4.168 4.340 -0.001 0.000 0.207 338 L C 3.173 179.896 176.870 -0.245 0.000 1.072 338 L CA 1.083 55.825 54.840 -0.164 0.000 0.744 338 L CB -0.735 41.255 42.059 -0.115 0.000 0.895 338 L HN 0.444 nan 8.230 nan 0.000 0.433 339 A N 0.492 123.047 122.820 -0.441 0.000 1.859 339 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 339 A C 2.236 179.586 177.584 -0.391 0.000 1.198 339 A CA 1.824 53.502 52.037 -0.599 0.000 0.629 339 A CB -0.993 17.022 19.000 -1.643 0.000 0.830 339 A HN 0.372 nan 8.150 nan 0.000 0.446 340 L N -0.400 120.611 121.223 -0.353 0.000 2.079 340 L HA -0.182 4.157 4.340 -0.001 0.000 0.210 340 L C 2.863 179.623 176.870 -0.183 0.000 1.081 340 L CA 1.478 56.197 54.840 -0.203 0.000 0.752 340 L CB -0.611 41.367 42.059 -0.137 0.000 0.896 340 L HN 0.360 nan 8.230 nan 0.000 0.433 341 S N 0.117 115.706 115.700 -0.185 0.000 2.356 341 S HA -0.178 4.291 4.470 -0.001 0.000 0.223 341 S C 2.232 176.693 174.600 -0.232 0.000 1.032 341 S CA 1.308 59.403 58.200 -0.174 0.000 1.005 341 S CB -0.312 62.800 63.200 -0.146 0.000 0.867 341 S HN 0.510 nan 8.310 nan 0.000 0.449 342 A N 1.467 124.139 122.820 -0.247 0.000 1.877 342 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 342 A C 2.122 179.506 177.584 -0.333 0.000 1.186 342 A CA 1.432 53.276 52.037 -0.322 0.000 0.620 342 A CB -0.813 18.073 19.000 -0.191 0.000 0.822 342 A HN 0.412 nan 8.150 nan 0.000 0.443 343 L N 0.071 121.133 121.223 -0.269 0.000 2.081 343 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 343 L C 2.392 179.062 176.870 -0.334 0.000 1.080 343 L CA 2.526 57.185 54.840 -0.302 0.000 0.754 343 L CB -0.620 41.334 42.059 -0.176 0.000 0.893 343 L HN 0.488 nan 8.230 nan 0.000 0.433 344 R N -1.349 119.000 120.500 -0.252 0.000 2.115 344 R HA -0.093 4.246 4.340 -0.001 0.000 0.230 344 R C 1.989 178.145 176.300 -0.241 0.000 1.111 344 R CA 1.500 57.475 56.100 -0.209 0.000 0.976 344 R CB -0.148 30.058 30.300 -0.157 0.000 0.870 344 R HN 0.367 nan 8.270 nan 0.000 0.445 345 V N 1.033 120.761 119.914 -0.310 0.000 2.379 345 V HA -0.179 3.941 4.120 -0.001 0.000 0.245 345 V C 2.150 178.066 176.094 -0.297 0.000 1.044 345 V CA 1.382 63.489 62.300 -0.320 0.000 1.036 345 V CB -0.261 31.255 31.823 -0.512 0.000 0.664 345 V HN 0.342 nan 8.190 nan 0.000 0.453 346 L N -0.491 120.486 121.223 -0.410 0.000 2.362 346 L HA -0.064 4.275 4.340 -0.001 0.000 0.219 346 L C 2.347 178.922 176.870 -0.492 0.000 1.134 346 L CA 1.200 55.741 54.840 -0.498 0.000 0.807 346 L CB -0.415 41.083 42.059 -0.936 0.000 0.927 346 L HN 0.253 nan 8.230 nan 0.000 0.447 347 R N -0.480 119.789 120.500 -0.384 0.000 2.362 347 R HA 0.164 4.503 4.340 -0.001 0.000 0.227 347 R C 1.388 177.642 176.300 -0.077 0.000 0.905 347 R CA 0.543 56.539 56.100 -0.174 0.000 1.067 347 R CB 0.510 30.723 30.300 -0.145 0.000 1.078 347 R HN 0.350 nan 8.270 nan 0.000 0.516 348 G N 1.464 110.205 108.800 -0.097 0.000 2.184 348 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.264 348 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.264 348 G C 0.653 175.518 174.900 -0.059 0.000 0.975 348 G CA 0.621 45.687 45.100 -0.057 0.000 0.642 348 G HN 0.458 nan 8.290 nan 0.000 0.536 349 E N 0.041 120.195 120.200 -0.076 0.000 2.268 349 E HA 0.062 4.412 4.350 -0.001 0.000 0.195 349 E C 1.007 177.565 176.600 -0.069 0.000 0.995 349 E CA 1.039 57.401 56.400 -0.063 0.000 0.836 349 E CB 0.277 29.937 29.700 -0.068 0.000 0.763 349 E HN 0.705 nan 8.360 nan 0.000 0.491 350 E N 0.278 120.422 120.200 -0.093 0.000 2.383 350 E HA 0.181 4.530 4.350 -0.001 0.000 0.275 350 E C -1.262 175.277 176.600 -0.102 0.000 0.918 350 E CA -0.829 55.515 56.400 -0.095 0.000 0.764 350 E CB 1.283 30.914 29.700 -0.114 0.000 1.252 350 E HN -0.241 nan 8.360 nan 0.000 0.449 351 K N 2.843 123.191 120.400 -0.088 0.000 2.185 351 K HA 0.450 4.769 4.320 -0.001 0.000 0.269 351 K C -2.468 174.071 176.600 -0.102 0.000 0.987 351 K CA -2.180 54.060 56.287 -0.078 0.000 0.865 351 K CB 1.043 33.511 32.500 -0.055 0.000 1.090 351 K HN 0.362 nan 8.250 nan 0.000 0.450 352 P HA 0.055 nan 4.420 nan 0.000 0.271 352 P C -0.471 176.753 177.300 -0.126 0.000 1.238 352 P CA 0.000 63.064 63.100 -0.061 0.000 0.794 352 P CB 0.542 32.294 31.700 0.088 0.000 0.959 353 K N 1.737 122.002 120.400 -0.225 0.000 2.324 353 K HA 0.286 4.605 4.320 -0.001 0.000 0.253 353 K C -0.404 176.113 176.600 -0.139 0.000 0.932 353 K CA -0.598 55.440 56.287 -0.415 0.000 0.799 353 K CB 1.448 33.173 32.500 -1.292 0.000 1.154 353 K HN 0.320 nan 8.250 nan 0.000 0.425 354 N N 3.312 122.005 118.700 -0.011 0.000 2.521 354 N HA -0.025 4.714 4.740 -0.001 0.000 0.236 354 N C 0.785 176.457 175.510 0.270 0.000 1.067 354 N CA 0.070 53.200 53.050 0.132 0.000 0.939 354 N CB 0.188 38.717 38.487 0.070 0.000 1.201 354 N HN 0.542 nan 8.380 nan 0.000 0.511 355 Y N 4.185 124.688 120.300 0.339 0.000 2.069 355 Y HA -0.327 4.222 4.550 -0.001 0.000 0.278 355 Y C 2.038 178.018 175.900 0.132 0.000 1.175 355 Y CA 2.225 60.496 58.100 0.286 0.000 1.134 355 Y CB -0.433 38.082 38.460 0.092 0.000 0.965 355 Y HN 0.520 nan 8.280 nan 0.000 0.498 356 S N 0.333 116.008 115.700 -0.042 0.000 2.369 356 S HA -0.297 4.172 4.470 -0.001 0.000 0.225 356 S C 1.834 176.351 174.600 -0.139 0.000 1.043 356 S CA 1.956 60.068 58.200 -0.147 0.000 1.074 356 S CB -0.488 62.710 63.200 -0.002 0.000 0.962 356 S HN 0.639 nan 8.310 nan 0.000 0.433 357 E N 0.379 120.556 120.200 -0.037 0.000 2.047 357 E HA -0.160 4.189 4.350 -0.001 0.000 0.191 357 E C 2.274 178.874 176.600 -0.001 0.000 0.987 357 E CA 0.977 57.370 56.400 -0.012 0.000 0.799 357 E CB -0.163 29.546 29.700 0.015 0.000 0.752 357 E HN 0.326 nan 8.360 nan 0.000 0.449 358 E N 0.893 121.114 120.200 0.037 0.000 2.085 358 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 358 E C 2.115 178.758 176.600 0.073 0.000 0.994 358 E CA 1.688 58.156 56.400 0.112 0.000 0.801 358 E CB -0.140 29.729 29.700 0.281 0.000 0.743 358 E HN 0.211 nan 8.360 nan 0.000 0.453 359 S N -0.250 115.361 115.700 -0.149 0.000 2.399 359 S HA -0.143 4.326 4.470 -0.001 0.000 0.231 359 S C 1.994 176.579 174.600 -0.025 0.000 1.022 359 S CA 0.933 59.002 58.200 -0.219 0.000 0.983 359 S CB -0.238 62.513 63.200 -0.748 0.000 0.803 359 S HN 0.196 nan 8.310 nan 0.000 0.480 360 R N 0.703 121.179 120.500 -0.040 0.000 2.062 360 R HA 0.225 4.564 4.340 -0.001 0.000 0.226 360 R C 2.669 179.013 176.300 0.073 0.000 1.125 360 R CA 0.786 56.898 56.100 0.019 0.000 0.966 360 R CB -0.223 30.071 30.300 -0.011 0.000 0.861 360 R HN 0.253 nan 8.270 nan 0.000 0.433 361 R N 0.014 120.558 120.500 0.073 0.000 2.159 361 R HA -0.178 4.161 4.340 -0.001 0.000 0.237 361 R C 1.698 178.064 176.300 0.109 0.000 1.131 361 R CA 1.110 57.255 56.100 0.075 0.000 0.982 361 R CB -0.502 29.840 30.300 0.069 0.000 0.868 361 R HN 0.394 nan 8.270 nan 0.000 0.453 362 W N 2.656 123.964 121.300 0.013 0.000 2.413 362 W HA -0.172 4.488 4.660 -0.001 0.000 0.315 362 W C 2.496 179.052 176.519 0.062 0.000 1.186 362 W CA 1.806 59.169 57.345 0.031 0.000 1.326 362 W CB -0.164 29.304 29.460 0.014 0.000 1.153 362 W HN 0.055 nan 8.180 nan 0.000 0.489 363 R N 0.426 121.140 120.500 0.356 0.000 2.105 363 R HA -0.190 4.149 4.340 -0.001 0.000 0.239 363 R C 1.672 178.008 176.300 0.061 0.000 1.135 363 R CA 2.015 58.257 56.100 0.237 0.000 0.967 363 R CB -1.175 29.279 30.300 0.257 0.000 0.861 363 R HN 0.299 nan 8.270 nan 0.000 0.442 364 E N 1.073 121.294 120.200 0.035 0.000 2.007 364 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 364 E C 2.245 178.815 176.600 -0.050 0.000 0.999 364 E CA 1.337 57.736 56.400 -0.000 0.000 0.811 364 E CB -0.191 29.511 29.700 0.004 0.000 0.762 364 E HN 0.381 nan 8.360 nan 0.000 0.450 365 R N -0.148 120.300 120.500 -0.088 0.000 2.185 365 R HA -0.221 4.118 4.340 -0.001 0.000 0.247 365 R C 2.280 178.495 176.300 -0.141 0.000 1.159 365 R CA 1.523 57.550 56.100 -0.122 0.000 0.988 365 R CB -0.395 29.808 30.300 -0.161 0.000 0.871 365 R HN 0.298 nan 8.270 nan 0.000 0.458 366 Y N 1.474 121.555 120.300 -0.365 0.000 2.337 366 Y HA -0.106 4.443 4.550 -0.001 0.000 0.293 366 Y C 1.646 177.499 175.900 -0.077 0.000 1.123 366 Y CA 1.164 59.069 58.100 -0.324 0.000 1.201 366 Y CB 0.076 38.194 38.460 -0.570 0.000 1.011 366 Y HN -0.016 nan 8.280 nan 0.000 0.545 367 D N -1.010 119.309 120.400 -0.135 0.000 2.183 367 D HA -0.111 4.529 4.640 -0.001 0.000 0.203 367 D C 2.063 178.283 176.300 -0.133 0.000 0.969 367 D CA 1.306 55.217 54.000 -0.148 0.000 0.842 367 D CB -0.011 40.761 40.800 -0.047 0.000 0.957 367 D HN 0.273 nan 8.370 nan 0.000 0.484 368 S N 0.030 115.679 115.700 -0.085 0.000 2.474 368 S HA -0.159 4.310 4.470 -0.001 0.000 0.235 368 S C 1.486 176.062 174.600 -0.039 0.000 0.997 368 S CA 0.259 58.426 58.200 -0.055 0.000 0.949 368 S CB -0.139 63.041 63.200 -0.034 0.000 0.766 368 S HN 0.354 nan 8.310 nan 0.000 0.517 369 Y N 1.286 121.447 120.300 -0.232 0.000 2.482 369 Y HA 0.397 4.946 4.550 -0.001 0.000 0.270 369 Y C 0.313 176.046 175.900 -0.278 0.000 1.152 369 Y CA -0.017 57.937 58.100 -0.243 0.000 1.292 369 Y CB 0.146 38.436 38.460 -0.284 0.000 1.070 369 Y HN 0.082 nan 8.280 nan 0.000 0.528 370 L N 1.159 122.183 121.223 -0.331 0.000 2.719 370 L HA 0.292 4.631 4.340 -0.001 0.000 0.236 370 L C -0.304 176.435 176.870 -0.218 0.000 1.221 370 L CA -0.076 54.559 54.840 -0.341 0.000 1.048 370 L CB 0.444 42.311 42.059 -0.321 0.000 1.364 370 L HN 0.030 nan 8.230 nan 0.000 0.447 371 D N 0.586 120.858 120.400 -0.214 0.000 2.716 371 D HA 0.050 4.689 4.640 -0.001 0.000 0.273 371 D C 1.751 177.971 176.300 -0.133 0.000 1.024 371 D CA 0.415 54.330 54.000 -0.142 0.000 0.944 371 D CB 0.397 41.128 40.800 -0.115 0.000 1.186 371 D HN 0.335 nan 8.370 nan 0.000 0.485 372 G N 1.939 110.642 108.800 -0.162 0.000 3.401 372 G HA2 0.336 4.295 3.960 -0.001 0.000 0.251 372 G HA3 0.336 4.295 3.960 -0.001 0.000 0.251 372 G C 0.659 175.479 174.900 -0.133 0.000 0.960 372 G CA -0.168 44.853 45.100 -0.133 0.000 1.900 372 G HN 0.280 nan 8.290 nan 0.000 0.645 373 I N 0.000 120.500 120.570 -0.117 0.000 2.984 373 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 373 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 373 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 373 I HN 0.000 nan 8.210 nan 0.000 0.494