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 1ddo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNL 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 0.000 176.360 176.300 0.099 0.000 1.140 1 M CA 0.000 55.349 55.300 0.081 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 R N 1.308 121.850 120.500 0.071 0.000 2.210 2 R HA 0.652 4.992 4.340 -0.000 0.000 0.338 2 R C -1.124 175.212 176.300 0.060 0.000 1.062 2 R CA -0.629 55.504 56.100 0.055 0.000 0.902 2 R CB 0.881 31.201 30.300 0.033 0.000 1.050 2 R HN 0.461 nan 8.270 nan 0.000 0.461 3 V N 3.998 123.939 119.914 0.046 0.000 2.513 3 V HA 0.409 4.529 4.120 -0.000 0.000 0.299 3 V C -0.215 175.840 176.094 -0.065 0.000 1.035 3 V CA -0.834 61.486 62.300 0.033 0.000 0.889 3 V CB 2.196 34.035 31.823 0.026 0.000 0.988 3 V HN 0.424 nan 8.190 nan 0.000 0.440 4 V N 4.881 124.742 119.914 -0.088 0.000 2.483 4 V HA 0.450 4.570 4.120 -0.000 0.000 0.297 4 V C -0.468 175.545 176.094 -0.135 0.000 1.027 4 V CA -0.552 61.628 62.300 -0.200 0.000 0.855 4 V CB 2.229 33.889 31.823 -0.272 0.000 0.995 4 V HN 0.618 nan 8.190 nan 0.000 0.424 5 V N 6.497 126.313 119.914 -0.164 0.000 2.370 5 V HA 0.480 4.600 4.120 -0.000 0.000 0.279 5 V C -0.009 176.061 176.094 -0.040 0.000 1.029 5 V CA -0.393 61.854 62.300 -0.087 0.000 0.870 5 V CB 1.609 33.366 31.823 -0.110 0.000 0.984 5 V HN 0.653 nan 8.190 nan 0.000 0.451 6 I N 4.807 125.401 120.570 0.040 0.000 2.297 6 I HA 0.722 4.892 4.170 -0.000 0.000 0.291 6 I C 0.703 176.868 176.117 0.080 0.000 1.033 6 I CA 0.075 61.430 61.300 0.092 0.000 1.253 6 I CB 1.141 39.232 38.000 0.152 0.000 1.396 6 I HN 0.869 nan 8.210 nan 0.000 0.476 7 G N 4.358 113.184 108.800 0.043 0.000 2.764 7 G HA2 0.214 4.174 3.960 -0.000 0.000 0.678 7 G HA3 0.214 4.174 3.960 -0.000 0.000 0.678 7 G C -0.580 174.331 174.900 0.017 0.000 1.341 7 G CA -0.281 44.837 45.100 0.031 0.000 0.836 7 G HN 0.822 nan 8.290 nan 0.000 0.632 8 A N 0.916 123.732 122.820 -0.007 0.000 2.676 8 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 8 A C 1.213 178.886 177.584 0.148 0.000 1.132 8 A CA 1.122 53.233 52.037 0.123 0.000 0.972 8 A CB -0.070 19.066 19.000 0.228 0.000 1.197 8 A HN 2.088 nan 8.150 nan 0.000 0.524 9 G N -1.368 107.496 108.800 0.108 0.000 2.525 9 G HA2 0.368 4.328 3.960 -0.000 0.000 0.287 9 G HA3 0.368 4.328 3.960 -0.000 0.000 0.287 9 G C 1.150 176.088 174.900 0.064 0.000 1.350 9 G CA 0.370 45.535 45.100 0.107 0.000 1.039 9 G HN 0.482 nan 8.290 nan 0.000 0.513 10 V N 0.101 120.035 119.914 0.034 0.000 2.332 10 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 10 V C 2.670 178.759 176.094 -0.007 0.000 1.055 10 V CA 1.773 64.062 62.300 -0.019 0.000 1.038 10 V CB -0.611 31.193 31.823 -0.030 0.000 0.651 10 V HN 0.532 nan 8.190 nan 0.000 0.450 11 I N 0.997 121.563 120.570 -0.007 0.000 2.099 11 I HA -0.175 3.995 4.170 -0.000 0.000 0.239 11 I C 2.774 178.894 176.117 0.005 0.000 1.066 11 I CA 2.104 63.392 61.300 -0.022 0.000 1.324 11 I CB -2.224 35.760 38.000 -0.026 0.000 1.037 11 I HN 0.429 nan 8.210 nan 0.000 0.401 12 G N 1.507 110.326 108.800 0.032 0.000 2.459 12 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 12 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 12 G C 1.840 176.734 174.900 -0.010 0.000 1.183 12 G CA 0.598 45.706 45.100 0.014 0.000 0.776 12 G HN 0.298 nan 8.290 nan 0.000 0.552 13 L N 0.999 122.234 121.223 0.019 0.000 2.013 13 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 13 L C 3.301 180.173 176.870 0.002 0.000 1.073 13 L CA 1.718 56.571 54.840 0.022 0.000 0.753 13 L CB -0.726 41.368 42.059 0.058 0.000 0.890 13 L HN 0.275 nan 8.230 nan 0.000 0.432 14 S N -0.652 115.061 115.700 0.021 0.000 2.353 14 S HA -0.192 4.278 4.470 -0.000 0.000 0.222 14 S C 1.966 176.543 174.600 -0.038 0.000 1.035 14 S CA 1.948 60.209 58.200 0.102 0.000 1.025 14 S CB -0.785 62.540 63.200 0.209 0.000 0.902 14 S HN 0.431 nan 8.310 nan 0.000 0.440 15 T N 2.855 117.353 114.554 -0.093 0.000 2.665 15 T HA -0.118 4.231 4.350 -0.000 0.000 0.268 15 T C 2.194 176.797 174.700 -0.162 0.000 1.035 15 T CA 1.410 63.410 62.100 -0.168 0.000 1.151 15 T CB -0.791 67.999 68.868 -0.129 0.000 0.862 15 T HN 0.513 nan 8.240 nan 0.000 0.438 16 A N 1.584 124.332 122.820 -0.120 0.000 1.859 16 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 16 A C 2.326 179.847 177.584 -0.105 0.000 1.198 16 A CA 1.520 53.476 52.037 -0.134 0.000 0.629 16 A CB -1.114 17.801 19.000 -0.142 0.000 0.830 16 A HN 0.468 nan 8.150 nan 0.000 0.446 17 L N -0.601 120.583 121.223 -0.066 0.000 1.990 17 L HA -0.274 4.066 4.340 -0.000 0.000 0.213 17 L C 2.768 179.632 176.870 -0.009 0.000 1.072 17 L CA 2.383 57.211 54.840 -0.021 0.000 0.755 17 L CB -0.640 41.457 42.059 0.063 0.000 0.889 17 L HN 0.638 nan 8.230 nan 0.000 0.432 18 C N 0.245 119.492 119.300 -0.088 0.000 2.413 18 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 18 C C 2.700 177.526 174.990 -0.273 0.000 1.248 18 C CA 0.956 59.845 59.018 -0.215 0.000 1.742 18 C CB -0.857 26.568 27.740 -0.526 0.000 2.017 18 C HN 0.528 nan 8.230 nan 0.000 0.481 19 I N -0.534 119.851 120.570 -0.308 0.000 2.202 19 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 19 I C 2.735 178.647 176.117 -0.343 0.000 1.091 19 I CA 1.849 62.875 61.300 -0.456 0.000 1.368 19 I CB -0.883 36.813 38.000 -0.506 0.000 1.058 19 I HN 0.528 nan 8.210 nan 0.000 0.410 20 H N 1.153 120.069 119.070 -0.256 0.000 2.387 20 H HA -0.202 4.354 4.556 -0.000 0.000 0.299 20 H C 2.035 177.322 175.328 -0.068 0.000 1.099 20 H CA 1.928 57.891 56.048 -0.141 0.000 1.315 20 H CB 0.128 29.801 29.762 -0.148 0.000 1.380 20 H HN 0.402 nan 8.280 nan 0.000 0.513 21 E N 0.199 120.471 120.200 0.120 0.000 2.051 21 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 21 E C 2.569 179.174 176.600 0.009 0.000 0.991 21 E CA 0.649 57.128 56.400 0.133 0.000 0.799 21 E CB 0.025 29.805 29.700 0.133 0.000 0.748 21 E HN 0.316 nan 8.360 nan 0.000 0.449 22 R N -0.462 119.929 120.500 -0.182 0.000 2.148 22 R HA -0.086 4.254 4.340 -0.000 0.000 0.223 22 R C -0.133 176.172 176.300 0.009 0.000 1.088 22 R CA 0.820 56.785 56.100 -0.224 0.000 0.985 22 R CB 0.235 30.213 30.300 -0.536 0.000 0.880 22 R HN 0.110 nan 8.270 nan 0.000 0.451 23 Y N -0.320 119.988 120.300 0.014 0.000 2.787 23 Y HA 0.293 4.843 4.550 -0.000 0.000 0.352 23 Y C 0.014 175.898 175.900 -0.028 0.000 1.027 23 Y CA -1.248 56.867 58.100 0.025 0.000 1.219 23 Y CB 0.344 38.872 38.460 0.114 0.000 1.110 23 Y HN 0.084 nan 8.280 nan 0.000 0.614 24 H N -0.056 119.001 119.070 -0.021 0.000 3.627 24 H HA 0.128 4.684 4.556 -0.000 0.000 0.262 24 H C 0.481 175.789 175.328 -0.033 0.000 1.166 24 H CA 0.792 56.745 56.048 -0.158 0.000 1.122 24 H CB 0.798 30.203 29.762 -0.596 0.000 1.787 24 H HN 0.524 nan 8.280 nan 0.000 0.783 25 S N -0.975 114.721 115.700 -0.006 0.000 2.641 25 S HA 0.064 4.534 4.470 -0.000 0.000 0.239 25 S C 1.678 176.279 174.600 0.003 0.000 1.081 25 S CA 0.600 58.791 58.200 -0.015 0.000 0.904 25 S CB -0.086 63.135 63.200 0.036 0.000 0.803 25 S HN 0.013 nan 8.310 nan 0.000 0.510 26 V N 2.461 122.405 119.914 0.051 0.000 2.221 26 V HA 0.142 4.262 4.120 -0.000 0.000 0.242 26 V C 1.610 177.692 176.094 -0.020 0.000 1.041 26 V CA 1.227 63.538 62.300 0.018 0.000 0.995 26 V CB -0.692 31.137 31.823 0.010 0.000 0.635 26 V HN 0.540 nan 8.190 nan 0.000 0.448 27 L N 0.425 121.635 121.223 -0.021 0.000 2.452 27 L HA 0.140 4.480 4.340 -0.000 0.000 0.267 27 L C 1.214 178.066 176.870 -0.030 0.000 1.188 27 L CA -0.148 54.676 54.840 -0.027 0.000 0.821 27 L CB 0.928 42.988 42.059 0.002 0.000 1.102 27 L HN 0.326 nan 8.230 nan 0.000 0.470 28 Q N 3.787 123.566 119.800 -0.035 0.000 1.369 28 Q HA 0.128 4.468 4.340 -0.000 0.000 0.837 28 Q C -2.045 173.901 176.000 -0.089 0.000 0.905 28 Q CA 0.190 55.956 55.803 -0.061 0.000 0.819 28 Q CB -0.972 27.740 28.738 -0.043 0.000 2.343 28 Q HN 0.469 nan 8.270 nan 0.000 0.188 29 P HA 0.064 nan 4.420 nan 0.000 0.271 29 P C -0.871 176.495 177.300 0.109 0.000 1.216 29 P CA 0.008 63.102 63.100 -0.011 0.000 0.771 29 P CB 0.420 32.150 31.700 0.050 0.000 0.864 30 L N 3.584 124.987 121.223 0.299 0.000 2.305 30 L HA 0.424 4.764 4.340 -0.000 0.000 0.284 30 L C -0.335 176.644 176.870 0.182 0.000 1.013 30 L CA -0.108 54.877 54.840 0.242 0.000 0.819 30 L CB 0.822 43.014 42.059 0.222 0.000 1.227 30 L HN 0.313 nan 8.230 nan 0.000 0.417 31 D N 4.677 125.152 120.400 0.124 0.000 2.428 31 D HA 0.270 4.910 4.640 -0.000 0.000 0.221 31 D C -1.080 175.249 176.300 0.049 0.000 1.123 31 D CA -0.083 53.970 54.000 0.088 0.000 0.869 31 D CB 1.170 42.017 40.800 0.078 0.000 1.032 31 D HN 0.302 nan 8.370 nan 0.000 0.506 32 V N 4.019 123.953 119.914 0.033 0.000 2.483 32 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 32 V C 0.240 176.306 176.094 -0.047 0.000 1.035 32 V CA -0.588 61.697 62.300 -0.024 0.000 0.896 32 V CB 2.029 33.831 31.823 -0.034 0.000 0.986 32 V HN 0.343 nan 8.190 nan 0.000 0.447 33 K N 2.617 122.954 120.400 -0.104 0.000 2.482 33 K HA 0.816 5.136 4.320 -0.000 0.000 0.257 33 K C -1.788 174.683 176.600 -0.216 0.000 0.969 33 K CA -0.811 55.434 56.287 -0.070 0.000 0.842 33 K CB 2.884 35.382 32.500 -0.005 0.000 1.359 33 K HN 0.377 nan 8.250 nan 0.000 0.441 34 V N 2.699 122.518 119.914 -0.159 0.000 2.483 34 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 34 V C -1.440 174.807 176.094 0.256 0.000 1.027 34 V CA -0.836 61.363 62.300 -0.168 0.000 0.855 34 V CB 1.060 32.556 31.823 -0.545 0.000 0.995 34 V HN 0.567 nan 8.190 nan 0.000 0.424 35 Y N 2.731 123.095 120.300 0.106 0.000 2.377 35 Y HA 0.864 5.414 4.550 -0.000 0.000 0.339 35 Y C 0.349 176.250 175.900 0.001 0.000 1.011 35 Y CA -1.472 56.713 58.100 0.141 0.000 1.093 35 Y CB 2.028 40.534 38.460 0.077 0.000 1.201 35 Y HN 0.761 nan 8.280 nan 0.000 0.455 36 A N 1.890 124.741 122.820 0.051 0.000 2.577 36 A HA 0.432 4.752 4.320 -0.000 0.000 0.297 36 A C -0.200 177.159 177.584 -0.375 0.000 1.060 36 A CA -0.655 51.194 52.037 -0.314 0.000 0.697 36 A CB 0.930 19.502 19.000 -0.714 0.000 1.281 36 A HN 0.645 nan 8.150 nan 0.000 0.402 37 D N 0.617 120.834 120.400 -0.304 0.000 2.348 37 D HA 0.075 4.715 4.640 -0.000 0.000 0.211 37 D C 0.418 176.557 176.300 -0.268 0.000 0.998 37 D CA 0.606 54.461 54.000 -0.241 0.000 0.873 37 D CB 0.251 40.911 40.800 -0.233 0.000 0.925 37 D HN 0.505 nan 8.370 nan 0.000 0.524 38 R N -0.860 119.419 120.500 -0.369 0.000 2.651 38 R HA 0.559 4.899 4.340 -0.000 0.000 0.278 38 R C -1.400 174.710 176.300 -0.316 0.000 1.010 38 R CA -0.693 55.278 56.100 -0.214 0.000 0.896 38 R CB 1.597 31.835 30.300 -0.104 0.000 1.211 38 R HN -0.108 nan 8.270 nan 0.000 0.456 39 F N -0.662 119.380 119.950 0.153 0.000 2.629 39 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 39 F C 0.795 176.733 175.800 0.230 0.000 1.081 39 F CA -0.720 57.384 58.000 0.173 0.000 0.954 39 F CB 2.098 41.180 39.000 0.137 0.000 1.337 39 F HN 0.336 nan 8.300 nan 0.000 0.474 40 T N 2.929 117.701 114.554 0.364 0.000 2.937 40 T HA 0.113 4.463 4.350 -0.000 0.000 0.316 40 T C -1.602 173.216 174.700 0.196 0.000 1.079 40 T CA -0.954 61.269 62.100 0.205 0.000 1.131 40 T CB 0.598 69.537 68.868 0.118 0.000 1.000 40 T HN 0.413 nan 8.240 nan 0.000 0.549 41 P HA 0.154 nan 4.420 nan 0.000 0.256 41 P C 0.368 177.533 177.300 -0.225 0.000 1.335 41 P CA 0.207 63.208 63.100 -0.165 0.000 0.808 41 P CB -0.371 31.109 31.700 -0.366 0.000 1.305 42 F N 0.152 120.167 119.950 0.107 0.000 2.797 42 F HA 0.048 4.575 4.527 -0.000 0.000 0.302 42 F C 1.886 177.753 175.800 0.111 0.000 1.130 42 F CA 0.182 58.242 58.000 0.100 0.000 1.387 42 F CB -0.950 38.099 39.000 0.081 0.000 1.107 42 F HN -0.063 nan 8.300 nan 0.000 0.577 43 T N -3.160 111.542 114.554 0.246 0.000 2.770 43 T HA 0.117 4.467 4.350 -0.000 0.000 0.281 43 T C 1.494 176.318 174.700 0.207 0.000 0.981 43 T CA -0.102 62.141 62.100 0.239 0.000 0.955 43 T CB 1.091 70.073 68.868 0.190 0.000 1.060 43 T HN 0.010 nan 8.240 nan 0.000 0.531 44 T N 0.823 115.516 114.554 0.232 0.000 2.777 44 T HA -0.057 4.293 4.350 -0.000 0.000 0.266 44 T C 2.181 176.915 174.700 0.057 0.000 1.040 44 T CA 1.752 63.927 62.100 0.124 0.000 1.141 44 T CB -0.967 67.946 68.868 0.074 0.000 0.868 44 T HN 0.784 nan 8.240 nan 0.000 0.444 45 T N 2.544 117.140 114.554 0.069 0.000 2.653 45 T HA -0.189 4.161 4.350 -0.000 0.000 0.268 45 T C 1.592 176.299 174.700 0.013 0.000 1.035 45 T CA 1.534 63.656 62.100 0.037 0.000 1.154 45 T CB -0.649 68.252 68.868 0.055 0.000 0.862 45 T HN 0.469 nan 8.240 nan 0.000 0.441 46 D N 0.407 120.820 120.400 0.022 0.000 2.315 46 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 46 D C 1.768 178.009 176.300 -0.099 0.000 0.977 46 D CA 0.748 54.730 54.000 -0.031 0.000 0.894 46 D CB 0.009 40.791 40.800 -0.029 0.000 0.910 46 D HN 0.293 nan 8.370 nan 0.000 0.490 47 V N 0.763 120.632 119.914 -0.075 0.000 3.307 47 V HA 0.091 4.211 4.120 -0.000 0.000 0.253 47 V C 1.063 177.096 176.094 -0.103 0.000 1.149 47 V CA 0.153 62.379 62.300 -0.124 0.000 1.112 47 V CB 0.143 31.933 31.823 -0.055 0.000 0.777 47 V HN 0.091 nan 8.190 nan 0.000 0.464 48 A N 0.470 123.251 122.820 -0.065 0.000 2.524 48 A HA 0.484 4.804 4.320 -0.000 0.000 0.250 48 A C 1.781 179.330 177.584 -0.058 0.000 1.078 48 A CA 0.609 52.616 52.037 -0.050 0.000 0.761 48 A CB 0.275 19.251 19.000 -0.040 0.000 1.012 48 A HN 0.547 nan 8.150 nan 0.000 0.500 49 A N 2.700 125.499 122.820 -0.035 0.000 1.915 49 A HA 0.149 4.469 4.320 -0.000 0.000 0.220 49 A C 2.214 179.763 177.584 -0.059 0.000 1.198 49 A CA 2.398 54.417 52.037 -0.029 0.000 0.647 49 A CB -1.041 17.960 19.000 0.001 0.000 0.825 49 A HN 2.765 nan 8.150 nan 0.000 0.456 50 G N -2.907 105.852 108.800 -0.069 0.000 2.157 50 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.239 50 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.239 50 G C 0.059 174.919 174.900 -0.067 0.000 0.982 50 G CA 0.297 45.357 45.100 -0.066 0.000 0.650 50 G HN 1.331 nan 8.290 nan 0.000 0.527 51 L N 0.329 121.485 121.223 -0.112 0.000 2.349 51 L HA 0.729 5.069 4.340 -0.000 0.000 0.275 51 L C 0.303 177.125 176.870 -0.079 0.000 1.115 51 L CA -1.516 53.245 54.840 -0.133 0.000 0.820 51 L CB 0.562 42.438 42.059 -0.304 0.000 1.135 51 L HN 0.214 nan 8.230 nan 0.000 0.445 52 W N 7.037 128.233 121.300 -0.173 0.000 2.387 52 W HA 0.497 5.157 4.660 -0.000 0.000 0.310 52 W C -0.524 175.816 176.519 -0.298 0.000 1.181 52 W CA -0.103 57.166 57.345 -0.127 0.000 1.333 52 W CB 0.210 29.697 29.460 0.045 0.000 1.286 52 W HN 0.709 nan 8.180 nan 0.000 0.455 53 Q N 7.465 126.853 119.800 -0.686 0.000 2.548 53 Q HA 0.231 4.571 4.340 -0.000 0.000 0.232 53 Q C -2.733 172.659 176.000 -1.013 0.000 0.838 53 Q CA -1.302 53.920 55.803 -0.968 0.000 1.032 53 Q CB 1.609 29.933 28.738 -0.690 0.000 1.548 53 Q HN 0.167 nan 8.270 nan 0.000 0.479 54 P HA 0.120 nan 4.420 nan 0.000 0.274 54 P C -1.137 176.022 177.300 -0.236 0.000 1.256 54 P CA -0.069 62.621 63.100 -0.684 0.000 0.795 54 P CB 0.359 31.697 31.700 -0.604 0.000 1.038 55 Y N -0.593 119.692 120.300 -0.025 0.000 2.480 55 Y HA -0.030 4.520 4.550 -0.000 0.000 0.338 55 Y C 2.340 178.468 175.900 0.381 0.000 1.220 55 Y CA 0.629 58.846 58.100 0.196 0.000 1.430 55 Y CB -0.625 37.934 38.460 0.164 0.000 1.311 55 Y HN 0.355 nan 8.280 nan 0.000 0.575 56 T N 0.442 115.334 114.554 0.564 0.000 2.624 56 T HA -0.195 4.154 4.350 -0.000 0.000 0.268 56 T C 0.758 175.669 174.700 0.351 0.000 1.041 56 T CA 1.506 63.896 62.100 0.483 0.000 1.159 56 T CB -0.290 68.772 68.868 0.325 0.000 0.863 56 T HN 0.591 nan 8.240 nan 0.000 0.434 57 S N 1.960 117.835 115.700 0.291 0.000 2.563 57 S HA 0.059 4.529 4.470 -0.000 0.000 0.284 57 S C 0.441 175.163 174.600 0.202 0.000 1.331 57 S CA -0.436 57.868 58.200 0.172 0.000 1.047 57 S CB 0.325 63.575 63.200 0.083 0.000 0.859 57 S HN 0.306 nan 8.310 nan 0.000 0.514 58 E N 2.972 123.224 120.200 0.086 0.000 2.422 58 E HA 0.126 4.476 4.350 -0.000 0.000 0.260 58 E C -1.912 174.613 176.600 -0.125 0.000 1.108 58 E CA -1.661 54.729 56.400 -0.018 0.000 0.943 58 E CB -0.627 29.028 29.700 -0.075 0.000 0.961 58 E HN 0.375 nan 8.360 nan 0.000 0.443 59 P HA -0.048 nan 4.420 nan 0.000 0.269 59 P C 0.504 177.690 177.300 -0.191 0.000 1.217 59 P CA 0.100 63.002 63.100 -0.330 0.000 0.783 59 P CB 0.852 32.228 31.700 -0.540 0.000 0.898 60 S N 0.691 116.308 115.700 -0.139 0.000 2.327 60 S HA -0.048 4.422 4.470 -0.000 0.000 0.213 60 S C 0.914 175.451 174.600 -0.105 0.000 1.032 60 S CA 0.559 58.700 58.200 -0.099 0.000 0.960 60 S CB -0.458 62.706 63.200 -0.060 0.000 0.900 60 S HN 0.670 nan 8.310 nan 0.000 0.469 61 N N 0.813 119.446 118.700 -0.111 0.000 2.399 61 N HA 0.381 5.121 4.740 -0.000 0.000 0.295 61 N C -2.003 173.390 175.510 -0.195 0.000 1.048 61 N CA -2.240 50.730 53.050 -0.133 0.000 0.886 61 N CB 1.762 40.177 38.487 -0.121 0.000 1.185 61 N HN 0.037 nan 8.380 nan 0.000 0.487 62 P HA -0.163 nan 4.420 nan 0.000 0.219 62 P C 0.634 177.761 177.300 -0.289 0.000 1.146 62 P CA 1.322 64.293 63.100 -0.215 0.000 0.808 62 P CB 0.512 32.114 31.700 -0.163 0.000 0.779 63 Q N 0.323 119.878 119.800 -0.408 0.000 2.084 63 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 63 Q C 2.247 177.681 176.000 -0.943 0.000 0.978 63 Q CA 1.326 56.668 55.803 -0.767 0.000 0.844 63 Q CB -0.454 27.673 28.738 -1.019 0.000 0.898 63 Q HN 0.450 nan 8.270 nan 0.000 0.426 64 E N 0.754 120.599 120.200 -0.592 0.000 2.114 64 E HA -0.261 4.089 4.350 -0.000 0.000 0.199 64 E C 2.000 178.633 176.600 0.056 0.000 1.008 64 E CA 1.175 57.509 56.400 -0.109 0.000 0.810 64 E CB -0.230 29.532 29.700 0.104 0.000 0.739 64 E HN 0.387 nan 8.360 nan 0.000 0.456 65 A N 1.752 124.556 122.820 -0.026 0.000 1.902 65 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 65 A C 1.860 179.568 177.584 0.207 0.000 1.181 65 A CA 1.491 53.642 52.037 0.192 0.000 0.623 65 A CB -0.422 18.625 19.000 0.078 0.000 0.818 65 A HN 0.142 nan 8.150 nan 0.000 0.443 66 N N -0.620 118.096 118.700 0.027 0.000 2.166 66 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 66 N C 1.450 177.129 175.510 0.283 0.000 1.019 66 N CA 1.348 54.458 53.050 0.100 0.000 0.856 66 N CB -0.471 38.012 38.487 -0.007 0.000 0.993 66 N HN 0.700 nan 8.380 nan 0.000 0.426 67 W N 2.097 123.514 121.300 0.195 0.000 2.338 67 W HA 0.011 4.671 4.660 -0.000 0.000 0.304 67 W C 1.979 178.670 176.519 0.287 0.000 1.212 67 W CA 0.390 57.861 57.345 0.210 0.000 1.264 67 W CB -1.271 28.306 29.460 0.195 0.000 1.142 67 W HN 0.139 nan 8.180 nan 0.000 0.512 68 N N 0.252 119.279 118.700 0.545 0.000 2.069 68 N HA -0.211 4.529 4.740 -0.000 0.000 0.191 68 N C 1.726 177.655 175.510 0.699 0.000 1.031 68 N CA 1.775 55.148 53.050 0.540 0.000 0.852 68 N CB -0.946 37.771 38.487 0.383 0.000 1.018 68 N HN 0.339 nan 8.380 nan 0.000 0.423 69 Q N 0.879 120.998 119.800 0.532 0.000 2.050 69 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 69 Q C 1.914 178.159 176.000 0.407 0.000 0.980 69 Q CA 1.483 57.546 55.803 0.433 0.000 0.840 69 Q CB 0.026 28.943 28.738 0.297 0.000 0.898 69 Q HN 0.453 nan 8.270 nan 0.000 0.424 70 Q N -0.737 119.299 119.800 0.392 0.000 2.112 70 Q HA -0.174 4.166 4.340 -0.000 0.000 0.206 70 Q C 2.093 178.337 176.000 0.407 0.000 0.987 70 Q CA 1.871 57.898 55.803 0.374 0.000 0.858 70 Q CB -0.187 28.782 28.738 0.384 0.000 0.905 70 Q HN 0.387 nan 8.270 nan 0.000 0.420 71 T N 0.960 115.792 114.554 0.463 0.000 2.708 71 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 71 T C 1.382 176.302 174.700 0.367 0.000 1.037 71 T CA 1.201 63.562 62.100 0.434 0.000 1.146 71 T CB -0.445 68.714 68.868 0.484 0.000 0.865 71 T HN 0.248 nan 8.240 nan 0.000 0.435 72 F N 2.940 123.013 119.950 0.205 0.000 2.120 72 F HA -0.194 4.332 4.527 -0.000 0.000 0.300 72 F C 2.082 177.780 175.800 -0.170 0.000 1.095 72 F CA 1.250 59.060 58.000 -0.317 0.000 1.249 72 F CB -0.343 38.201 39.000 -0.759 0.000 0.995 72 F HN 0.088 nan 8.300 nan 0.000 0.480 73 N N -0.452 118.331 118.700 0.140 0.000 2.106 73 N HA -0.256 4.484 4.740 -0.000 0.000 0.188 73 N C 1.815 177.314 175.510 -0.018 0.000 1.029 73 N CA 1.715 54.793 53.050 0.046 0.000 0.848 73 N CB -1.350 37.221 38.487 0.141 0.000 1.007 73 N HN 0.494 nan 8.380 nan 0.000 0.423 74 Y N 2.032 122.278 120.300 -0.091 0.000 2.151 74 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 74 Y C 2.107 177.915 175.900 -0.152 0.000 1.166 74 Y CA 1.475 59.461 58.100 -0.191 0.000 1.163 74 Y CB -0.445 37.708 38.460 -0.512 0.000 0.974 74 Y HN -0.014 nan 8.280 nan 0.000 0.511 75 L N -0.531 120.569 121.223 -0.204 0.000 1.976 75 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 75 L C 2.631 179.254 176.870 -0.413 0.000 1.071 75 L CA 1.386 55.982 54.840 -0.406 0.000 0.746 75 L CB -0.965 40.860 42.059 -0.390 0.000 0.890 75 L HN 0.294 nan 8.230 nan 0.000 0.432 76 L N 0.343 121.241 121.223 -0.542 0.000 2.064 76 L HA -0.304 4.036 4.340 -0.000 0.000 0.216 76 L C 2.958 179.659 176.870 -0.281 0.000 1.077 76 L CA 2.090 56.656 54.840 -0.456 0.000 0.766 76 L CB -0.429 41.378 42.059 -0.419 0.000 0.890 76 L HN 0.518 nan 8.230 nan 0.000 0.435 77 S N -1.716 113.835 115.700 -0.249 0.000 2.419 77 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 77 S C 1.481 175.873 174.600 -0.347 0.000 1.019 77 S CA 1.471 59.513 58.200 -0.264 0.000 0.982 77 S CB -0.675 62.352 63.200 -0.289 0.000 0.789 77 S HN 0.579 nan 8.310 nan 0.000 0.490 78 H N 0.249 119.091 119.070 -0.379 0.000 2.539 78 H HA 0.399 4.955 4.556 -0.000 0.000 0.267 78 H C -0.083 175.073 175.328 -0.287 0.000 0.982 78 H CA -0.154 55.678 56.048 -0.359 0.000 1.146 78 H CB 0.037 29.499 29.762 -0.499 0.000 1.382 78 H HN 0.327 nan 8.280 nan 0.000 0.577 79 I N 1.210 121.680 120.570 -0.167 0.000 2.347 79 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 79 I C 1.274 177.317 176.117 -0.125 0.000 1.090 79 I CA 0.653 61.860 61.300 -0.155 0.000 1.314 79 I CB 0.222 38.118 38.000 -0.174 0.000 1.423 79 I HN 0.561 nan 8.210 nan 0.000 0.503 80 G N 4.753 113.491 108.800 -0.104 0.000 2.705 80 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 80 G C 0.455 175.310 174.900 -0.075 0.000 1.015 80 G CA 0.103 45.153 45.100 -0.083 0.000 0.743 80 G HN 0.610 nan 8.290 nan 0.000 0.476 81 S N 1.875 117.523 115.700 -0.086 0.000 2.572 81 S HA 0.503 4.973 4.470 -0.000 0.000 0.279 81 S C -0.522 174.046 174.600 -0.054 0.000 1.341 81 S CA -0.040 58.120 58.200 -0.066 0.000 1.043 81 S CB 1.409 64.572 63.200 -0.061 0.000 0.887 81 S HN 0.094 nan 8.310 nan 0.000 0.516 82 P HA 0.071 nan 4.420 nan 0.000 0.239 82 P C 0.328 177.613 177.300 -0.025 0.000 1.184 82 P CA 0.606 63.691 63.100 -0.026 0.000 0.760 82 P CB -0.022 31.672 31.700 -0.010 0.000 0.884 83 N N -0.468 118.215 118.700 -0.029 0.000 2.368 83 N HA 0.075 4.814 4.740 -0.000 0.000 0.178 83 N C 1.696 177.128 175.510 -0.130 0.000 1.076 83 N CA 0.650 53.679 53.050 -0.034 0.000 0.889 83 N CB -0.227 38.285 38.487 0.041 0.000 1.040 83 N HN -0.009 nan 8.380 nan 0.000 0.463 84 A N 1.657 124.379 122.820 -0.163 0.000 1.944 84 A HA -0.260 4.060 4.320 -0.000 0.000 0.222 84 A C 2.273 179.714 177.584 -0.238 0.000 1.237 84 A CA 2.492 54.383 52.037 -0.244 0.000 0.668 84 A CB -0.811 18.075 19.000 -0.190 0.000 0.830 84 A HN 0.343 nan 8.150 nan 0.000 0.471 85 A N -1.321 121.407 122.820 -0.154 0.000 2.072 85 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 85 A C 1.801 179.315 177.584 -0.117 0.000 1.156 85 A CA 1.175 53.133 52.037 -0.131 0.000 0.701 85 A CB -0.388 18.559 19.000 -0.087 0.000 0.816 85 A HN 0.560 nan 8.150 nan 0.000 0.458 86 N N -0.674 117.964 118.700 -0.102 0.000 2.396 86 N HA -0.038 4.701 4.740 -0.000 0.000 0.180 86 N C 1.442 176.894 175.510 -0.096 0.000 1.028 86 N CA 0.981 54.006 53.050 -0.042 0.000 0.893 86 N CB -0.220 38.283 38.487 0.027 0.000 0.967 86 N HN 0.584 nan 8.380 nan 0.000 0.440 87 M N -0.354 119.056 119.600 -0.316 0.000 2.618 87 M HA 0.087 4.567 4.480 -0.000 0.000 0.240 87 M C 0.485 176.582 176.300 -0.337 0.000 1.123 87 M CA 0.368 55.291 55.300 -0.628 0.000 1.060 87 M CB 0.241 32.210 32.600 -1.051 0.000 1.535 87 M HN 0.212 nan 8.290 nan 0.000 0.507 88 G N 1.464 110.133 108.800 -0.219 0.000 2.132 88 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.234 88 G C -0.221 174.545 174.900 -0.224 0.000 0.989 88 G CA -0.044 44.958 45.100 -0.163 0.000 0.676 88 G HN 0.452 nan 8.290 nan 0.000 0.522 89 L N 1.349 122.404 121.223 -0.280 0.000 2.325 89 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 89 L C 0.466 177.217 176.870 -0.200 0.000 1.023 89 L CA 0.241 54.913 54.840 -0.280 0.000 0.811 89 L CB 1.992 43.822 42.059 -0.382 0.000 1.249 89 L HN 0.518 nan 8.230 nan 0.000 0.431 90 T N 1.031 115.487 114.554 -0.163 0.000 2.977 90 T HA 0.420 4.770 4.350 -0.000 0.000 0.345 90 T C -2.949 171.695 174.700 -0.093 0.000 1.562 90 T CA -1.326 60.702 62.100 -0.120 0.000 1.090 90 T CB 1.728 70.546 68.868 -0.083 0.000 1.383 90 T HN 0.183 nan 8.240 nan 0.000 0.484 91 P HA 0.591 nan 4.420 nan 0.000 0.274 91 P C -1.047 176.250 177.300 -0.005 0.000 1.237 91 P CA -0.525 62.547 63.100 -0.046 0.000 0.793 91 P CB 0.749 32.423 31.700 -0.044 0.000 0.977 92 V N 1.001 120.940 119.914 0.041 0.000 2.932 92 V HA 0.392 4.512 4.120 -0.000 0.000 0.307 92 V C -0.360 175.756 176.094 0.037 0.000 1.147 92 V CA -0.524 61.814 62.300 0.063 0.000 0.951 92 V CB 2.246 34.182 31.823 0.188 0.000 1.031 92 V HN 0.404 nan 8.190 nan 0.000 0.426 93 S N 1.089 116.699 115.700 -0.150 0.000 2.621 93 S HA 1.003 5.473 4.470 -0.000 0.000 0.302 93 S C 0.165 174.111 174.600 -1.090 0.000 1.093 93 S CA -0.004 57.931 58.200 -0.443 0.000 1.017 93 S CB 1.995 65.050 63.200 -0.241 0.000 1.077 93 S HN 1.456 nan 8.310 nan 0.000 0.517 94 G N 0.347 108.045 108.800 -1.837 0.000 2.356 94 G HA2 0.486 4.445 3.960 -0.000 0.000 0.294 94 G HA3 0.486 4.445 3.960 -0.000 0.000 0.294 94 G C -2.428 171.484 174.900 -1.647 0.000 1.423 94 G CA -0.746 43.010 45.100 -2.241 0.000 0.806 94 G HN 0.474 nan 8.290 nan 0.000 0.527 95 Y N 0.422 120.349 120.300 -0.622 0.000 2.361 95 Y HA 0.543 5.093 4.550 -0.000 0.000 0.332 95 Y C 0.595 176.451 175.900 -0.075 0.000 1.101 95 Y CA -0.910 57.038 58.100 -0.254 0.000 1.137 95 Y CB 1.745 39.960 38.460 -0.409 0.000 1.207 95 Y HN 0.247 nan 8.280 nan 0.000 0.463 96 N N 3.916 122.644 118.700 0.047 0.000 2.518 96 N HA 0.372 5.112 4.740 -0.000 0.000 0.254 96 N C -1.403 173.816 175.510 -0.485 0.000 0.979 96 N CA -0.322 52.641 53.050 -0.144 0.000 0.930 96 N CB 1.252 39.743 38.487 0.007 0.000 1.152 96 N HN 0.534 nan 8.380 nan 0.000 0.505 97 L N 2.573 123.409 121.223 -0.645 0.000 2.325 97 L HA 0.597 4.937 4.340 -0.000 0.000 0.279 97 L C -0.491 176.022 176.870 -0.595 0.000 1.054 97 L CA -0.514 53.960 54.840 -0.610 0.000 0.804 97 L CB 0.587 42.078 42.059 -0.947 0.000 1.200 97 L HN 0.269 nan 8.230 nan 0.000 0.436 98 F N 0.173 120.209 119.950 0.143 0.000 2.620 98 F HA 0.472 4.999 4.527 -0.000 0.000 0.320 98 F C 0.796 176.784 175.800 0.314 0.000 1.069 98 F CA -0.826 57.309 58.000 0.226 0.000 0.953 98 F CB 1.794 40.850 39.000 0.093 0.000 1.322 98 F HN 0.259 nan 8.300 nan 0.000 0.479 99 R N 0.207 120.956 120.500 0.415 0.000 2.334 99 R HA 0.195 4.535 4.340 -0.000 0.000 0.216 99 R C -0.780 175.607 176.300 0.146 0.000 0.905 99 R CA 0.237 56.455 56.100 0.197 0.000 1.064 99 R CB 0.277 30.632 30.300 0.091 0.000 1.046 99 R HN 0.797 nan 8.270 nan 0.000 0.508 100 E N -2.123 118.171 120.200 0.156 0.000 2.403 100 E HA 0.329 4.679 4.350 -0.000 0.000 0.280 100 E C -1.651 174.813 176.600 -0.226 0.000 1.101 100 E CA -0.994 55.417 56.400 0.018 0.000 0.856 100 E CB 0.385 30.069 29.700 -0.027 0.000 1.303 100 E HN -0.026 nan 8.360 nan 0.000 0.441 101 A N 0.956 123.531 122.820 -0.409 0.000 2.531 101 A HA 0.478 4.798 4.320 -0.000 0.000 0.236 101 A C -0.263 176.811 177.584 -0.851 0.000 1.062 101 A CA 0.061 51.465 52.037 -1.054 0.000 0.760 101 A CB 0.391 19.068 19.000 -0.538 0.000 0.995 101 A HN 0.413 nan 8.150 nan 0.000 0.501 102 V N 4.471 123.714 119.914 -1.118 0.000 2.932 102 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 102 V C -2.279 173.656 176.094 -0.264 0.000 1.147 102 V CA -1.157 60.771 62.300 -0.621 0.000 0.951 102 V CB 2.374 33.619 31.823 -0.963 0.000 1.031 102 V HN 0.955 nan 8.190 nan 0.000 0.426 103 P HA 0.183 nan 4.420 nan 0.000 0.269 103 P C -0.868 176.451 177.300 0.033 0.000 1.215 103 P CA -0.238 62.837 63.100 -0.043 0.000 0.780 103 P CB 0.491 32.148 31.700 -0.073 0.000 0.898 104 D N 2.468 122.817 120.400 -0.085 0.000 2.443 104 D HA 0.115 4.755 4.640 -0.000 0.000 0.239 104 D C -1.799 174.101 176.300 -0.666 0.000 1.136 104 D CA -0.740 52.990 54.000 -0.450 0.000 0.879 104 D CB -0.569 39.914 40.800 -0.529 0.000 1.195 104 D HN 0.311 nan 8.370 nan 0.000 0.443 105 P HA -0.006 nan 4.420 nan 0.000 0.274 105 P C 0.457 177.114 177.300 -1.072 0.000 1.231 105 P CA -0.276 62.049 63.100 -1.292 0.000 0.790 105 P CB 0.314 30.425 31.700 -2.649 0.000 0.951 106 Y N 1.255 121.166 120.300 -0.648 0.000 2.333 106 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 106 Y C 1.777 177.517 175.900 -0.268 0.000 1.144 106 Y CA 0.515 58.406 58.100 -0.348 0.000 1.228 106 Y CB -1.205 37.181 38.460 -0.123 0.000 0.985 106 Y HN 0.401 nan 8.280 nan 0.000 0.542 107 W N 3.517 124.377 121.300 -0.732 0.000 3.180 107 W HA 0.169 4.829 4.660 -0.000 0.000 0.254 107 W C 1.578 177.856 176.519 -0.401 0.000 1.318 107 W CA 0.317 57.364 57.345 -0.496 0.000 1.608 107 W CB -0.575 28.600 29.460 -0.474 0.000 1.124 107 W HN 0.292 nan 8.180 nan 0.000 0.694 108 K N 1.453 121.401 120.400 -0.754 0.000 2.144 108 K HA -0.270 4.050 4.320 -0.000 0.000 0.209 108 K C 0.883 177.264 176.600 -0.364 0.000 1.047 108 K CA 2.383 58.080 56.287 -0.984 0.000 0.927 108 K CB -0.581 30.939 32.500 -1.632 0.000 0.716 108 K HN -0.061 nan 8.250 nan 0.000 0.454 109 D N -0.157 120.102 120.400 -0.235 0.000 2.339 109 D HA 0.083 4.723 4.640 -0.000 0.000 0.217 109 D C 1.589 177.832 176.300 -0.094 0.000 1.050 109 D CA 0.473 54.406 54.000 -0.112 0.000 0.856 109 D CB 0.158 40.905 40.800 -0.088 0.000 0.922 109 D HN 0.349 nan 8.370 nan 0.000 0.518 110 M N 0.459 119.990 119.600 -0.115 0.000 2.288 110 M HA -0.029 4.451 4.480 -0.000 0.000 0.266 110 M C 1.083 176.954 176.300 -0.714 0.000 1.072 110 M CA 0.505 55.630 55.300 -0.292 0.000 1.132 110 M CB 0.421 32.910 32.600 -0.184 0.000 1.386 110 M HN -0.164 nan 8.290 nan 0.000 0.432 111 V N -0.672 118.955 119.914 -0.478 0.000 3.336 111 V HA 0.337 4.457 4.120 -0.000 0.000 0.304 111 V C -0.015 176.014 176.094 -0.108 0.000 1.073 111 V CA -1.211 60.793 62.300 -0.493 0.000 1.074 111 V CB 0.493 32.285 31.823 -0.052 0.000 1.161 111 V HN 0.121 nan 8.190 nan 0.000 0.460 112 L N 2.312 123.563 121.223 0.045 0.000 2.290 112 L HA 0.614 4.954 4.340 -0.000 0.000 0.284 112 L C 1.302 178.245 176.870 0.123 0.000 1.078 112 L CA 0.324 55.224 54.840 0.100 0.000 0.815 112 L CB 0.561 42.695 42.059 0.125 0.000 1.162 112 L HN 1.218 nan 8.230 nan 0.000 0.435 113 G N 2.751 111.623 108.800 0.120 0.000 2.176 113 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.252 113 G C 0.064 175.060 174.900 0.160 0.000 1.024 113 G CA -0.282 44.899 45.100 0.134 0.000 0.755 113 G HN 0.530 nan 8.290 nan 0.000 0.507 114 F N 1.447 121.429 119.950 0.054 0.000 2.629 114 F HA 0.443 4.970 4.527 -0.000 0.000 0.377 114 F C 0.999 176.820 175.800 0.036 0.000 1.101 114 F CA 0.997 59.016 58.000 0.033 0.000 1.301 114 F CB 0.478 39.426 39.000 -0.086 0.000 1.062 114 F HN 0.729 nan 8.300 nan 0.000 0.583 115 R N 3.888 123.959 120.500 -0.714 0.000 2.709 115 R HA 0.404 4.744 4.340 -0.000 0.000 0.270 115 R C -1.997 174.081 176.300 -0.369 0.000 1.038 115 R CA -1.253 54.664 56.100 -0.306 0.000 0.872 115 R CB 0.921 31.166 30.300 -0.091 0.000 1.259 115 R HN 0.519 nan 8.270 nan 0.000 0.473 116 K N 2.043 122.366 120.400 -0.129 0.000 2.218 116 K HA 0.317 4.637 4.320 -0.000 0.000 0.276 116 K C -0.157 176.418 176.600 -0.041 0.000 1.022 116 K CA -0.582 55.677 56.287 -0.046 0.000 0.946 116 K CB 0.854 33.343 32.500 -0.018 0.000 1.000 116 K HN 0.338 nan 8.250 nan 0.000 0.468 117 L N 1.851 123.062 121.223 -0.020 0.000 2.452 117 L HA 0.090 4.430 4.340 -0.000 0.000 0.267 117 L C 1.172 178.044 176.870 0.003 0.000 1.188 117 L CA -0.218 54.645 54.840 0.038 0.000 0.821 117 L CB 0.455 42.580 42.059 0.110 0.000 1.102 117 L HN 0.781 nan 8.230 nan 0.000 0.470 118 T N -1.375 113.196 114.554 0.027 0.000 2.881 118 T HA 0.320 4.670 4.350 -0.000 0.000 0.278 118 T C -1.924 172.805 174.700 0.048 0.000 0.982 118 T CA -1.782 60.331 62.100 0.021 0.000 0.989 118 T CB 1.601 70.475 68.868 0.010 0.000 1.058 118 T HN 0.334 nan 8.240 nan 0.000 0.529 119 P HA -0.020 nan 4.420 nan 0.000 0.215 119 P C 1.711 179.043 177.300 0.054 0.000 1.157 119 P CA 1.016 64.148 63.100 0.053 0.000 0.863 119 P CB 0.037 31.761 31.700 0.040 0.000 0.787 120 R N 0.081 120.602 120.500 0.035 0.000 2.103 120 R HA -0.172 4.168 4.340 -0.000 0.000 0.242 120 R C 2.229 178.552 176.300 0.039 0.000 1.142 120 R CA 1.508 57.622 56.100 0.023 0.000 0.960 120 R CB -0.690 29.615 30.300 0.008 0.000 0.858 120 R HN 0.396 nan 8.270 nan 0.000 0.439 121 E N 0.663 120.911 120.200 0.080 0.000 2.051 121 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 121 E C 2.168 178.909 176.600 0.235 0.000 0.991 121 E CA 0.957 57.452 56.400 0.159 0.000 0.799 121 E CB -0.148 29.691 29.700 0.232 0.000 0.748 121 E HN 0.286 nan 8.360 nan 0.000 0.449 122 L N 1.482 122.832 121.223 0.211 0.000 2.079 122 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 122 L C 1.901 178.900 176.870 0.215 0.000 1.081 122 L CA 0.958 55.956 54.840 0.262 0.000 0.752 122 L CB -0.434 41.725 42.059 0.166 0.000 0.896 122 L HN 0.091 nan 8.230 nan 0.000 0.433 123 D N -0.090 120.368 120.400 0.097 0.000 2.265 123 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 123 D C 2.119 178.382 176.300 -0.062 0.000 0.977 123 D CA 1.249 55.266 54.000 0.029 0.000 0.871 123 D CB -0.134 40.667 40.800 0.002 0.000 0.925 123 D HN 0.455 nan 8.370 nan 0.000 0.485 124 M N -0.725 118.762 119.600 -0.188 0.000 2.630 124 M HA 0.008 4.487 4.480 -0.000 0.000 0.254 124 M C -0.173 175.678 176.300 -0.748 0.000 1.092 124 M CA 0.700 55.644 55.300 -0.593 0.000 1.087 124 M CB 0.074 32.050 32.600 -1.041 0.000 1.453 124 M HN -0.134 nan 8.290 nan 0.000 0.509 125 F N -1.121 118.815 119.950 -0.024 0.000 2.872 125 F HA 0.351 4.878 4.527 -0.000 0.000 0.365 125 F C -2.150 173.728 175.800 0.130 0.000 1.296 125 F CA -2.181 55.848 58.000 0.047 0.000 1.199 125 F CB -0.011 39.003 39.000 0.022 0.000 1.687 125 F HN -0.154 nan 8.300 nan 0.000 0.604 126 P HA -0.118 nan 4.420 nan 0.000 0.221 126 P C 0.451 177.787 177.300 0.061 0.000 1.145 126 P CA 1.418 64.589 63.100 0.118 0.000 0.795 126 P CB 0.272 32.002 31.700 0.050 0.000 0.775 127 D N -2.672 117.750 120.400 0.038 0.000 2.234 127 D HA -0.069 4.570 4.640 -0.000 0.000 0.205 127 D C 0.257 176.246 176.300 -0.518 0.000 0.962 127 D CA 0.755 54.596 54.000 -0.266 0.000 0.855 127 D CB -0.464 40.100 40.800 -0.393 0.000 0.951 127 D HN 0.227 nan 8.370 nan 0.000 0.500 128 Y N 0.176 120.525 120.300 0.081 0.000 2.307 128 Y HA 0.375 4.925 4.550 -0.000 0.000 0.324 128 Y C 1.493 177.458 175.900 0.108 0.000 1.238 128 Y CA -0.372 57.775 58.100 0.079 0.000 1.280 128 Y CB 0.904 39.378 38.460 0.023 0.000 1.248 128 Y HN -0.262 nan 8.280 nan 0.000 0.508 129 R N 0.733 121.381 120.500 0.246 0.000 2.531 129 R HA 0.189 4.529 4.340 -0.000 0.000 0.316 129 R C -1.251 175.228 176.300 0.298 0.000 0.955 129 R CA -0.138 56.090 56.100 0.213 0.000 1.120 129 R CB 0.793 31.189 30.300 0.159 0.000 1.361 129 R HN 0.675 nan 8.270 nan 0.000 0.534 130 Y N -0.319 120.093 120.300 0.186 0.000 2.662 130 Y HA 0.503 5.052 4.550 -0.000 0.000 0.334 130 Y C -1.082 174.949 175.900 0.218 0.000 1.185 130 Y CA -0.481 57.723 58.100 0.174 0.000 1.074 130 Y CB 1.774 40.314 38.460 0.134 0.000 1.330 130 Y HN 0.094 nan 8.280 nan 0.000 0.458 131 G N 1.167 109.809 108.800 -0.263 0.000 2.320 131 G HA2 0.407 4.367 3.960 -0.000 0.000 0.296 131 G HA3 0.407 4.367 3.960 -0.000 0.000 0.296 131 G C -2.399 172.482 174.900 -0.031 0.000 1.306 131 G CA -0.788 44.295 45.100 -0.028 0.000 0.836 131 G HN 0.551 nan 8.290 nan 0.000 0.517 132 W N -1.229 120.128 121.300 0.096 0.000 2.967 132 W HA 0.833 5.493 4.660 -0.000 0.000 0.342 132 W C -1.276 175.192 176.519 -0.086 0.000 1.162 132 W CA -1.668 55.614 57.345 -0.105 0.000 1.085 132 W CB 1.475 30.867 29.460 -0.114 0.000 1.460 132 W HN 0.507 nan 8.180 nan 0.000 0.584 133 F N 2.178 122.040 119.950 -0.147 0.000 2.591 133 F HA 0.548 5.075 4.527 -0.000 0.000 0.309 133 F C -0.847 174.813 175.800 -0.234 0.000 1.098 133 F CA -0.726 57.121 58.000 -0.256 0.000 0.937 133 F CB 1.453 40.266 39.000 -0.312 0.000 1.250 133 F HN 0.533 nan 8.300 nan 0.000 0.447 134 N N 0.844 119.115 118.700 -0.716 0.000 3.348 134 N HA 0.505 5.245 4.740 -0.000 0.000 0.233 134 N C -2.176 173.147 175.510 -0.312 0.000 1.440 134 N CA -1.015 51.918 53.050 -0.194 0.000 0.887 134 N CB 1.901 40.483 38.487 0.159 0.000 1.410 134 N HN 0.354 nan 8.380 nan 0.000 0.502 135 T N 0.131 114.673 114.554 -0.020 0.000 2.888 135 T HA 0.787 5.137 4.350 -0.000 0.000 0.284 135 T C -0.568 174.218 174.700 0.143 0.000 1.017 135 T CA -0.469 61.640 62.100 0.016 0.000 1.022 135 T CB 1.425 70.333 68.868 0.067 0.000 1.013 135 T HN 0.651 nan 8.240 nan 0.000 0.465 136 S N 1.046 116.859 115.700 0.188 0.000 3.070 136 S HA 0.778 5.248 4.470 -0.000 0.000 0.320 136 S C -1.909 172.775 174.600 0.140 0.000 1.215 136 S CA -0.738 57.613 58.200 0.251 0.000 0.956 136 S CB 0.387 63.751 63.200 0.274 0.000 1.337 136 S HN 0.557 nan 8.310 nan 0.000 0.639 137 L N 1.295 122.586 121.223 0.114 0.000 2.309 137 L HA 0.700 5.040 4.340 -0.000 0.000 0.261 137 L C -0.982 175.897 176.870 0.015 0.000 1.021 137 L CA -0.885 53.942 54.840 -0.022 0.000 0.823 137 L CB 1.833 43.774 42.059 -0.195 0.000 1.366 137 L HN 0.561 nan 8.230 nan 0.000 0.423 138 I N 2.278 122.819 120.570 -0.049 0.000 2.466 138 I HA 0.317 4.487 4.170 -0.000 0.000 0.289 138 I C -1.451 174.595 176.117 -0.119 0.000 1.026 138 I CA -0.610 60.657 61.300 -0.054 0.000 1.078 138 I CB 2.509 40.481 38.000 -0.046 0.000 1.249 138 I HN 0.268 nan 8.210 nan 0.000 0.429 139 L N 7.633 128.782 121.223 -0.123 0.000 2.401 139 L HA 0.391 4.731 4.340 -0.000 0.000 0.263 139 L C -0.184 176.597 176.870 -0.148 0.000 1.004 139 L CA -0.238 54.469 54.840 -0.222 0.000 0.881 139 L CB 1.281 43.175 42.059 -0.275 0.000 1.219 139 L HN 0.565 nan 8.230 nan 0.000 0.441 140 E N 2.760 122.888 120.200 -0.120 0.000 2.324 140 E HA 0.313 4.663 4.350 -0.000 0.000 0.271 140 E C 1.011 177.602 176.600 -0.014 0.000 1.028 140 E CA 0.544 56.903 56.400 -0.068 0.000 0.890 140 E CB 1.136 30.796 29.700 -0.068 0.000 1.004 140 E HN 0.810 nan 8.360 nan 0.000 0.431 141 G N 5.335 114.130 108.800 -0.008 0.000 2.587 141 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 141 G C 1.479 176.411 174.900 0.053 0.000 1.240 141 G CA 0.531 45.652 45.100 0.034 0.000 0.794 141 G HN 0.551 nan 8.290 nan 0.000 0.580 142 R N 0.878 121.380 120.500 0.004 0.000 2.096 142 R HA -0.086 4.254 4.340 -0.000 0.000 0.240 142 R C 2.508 178.832 176.300 0.040 0.000 1.139 142 R CA 2.110 58.214 56.100 0.006 0.000 0.952 142 R CB -0.731 29.545 30.300 -0.040 0.000 0.854 142 R HN 0.457 nan 8.270 nan 0.000 0.436 143 K N -1.013 119.409 120.400 0.038 0.000 2.002 143 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 143 K C 2.167 178.864 176.600 0.160 0.000 1.048 143 K CA 1.522 57.849 56.287 0.066 0.000 0.930 143 K CB -0.478 32.035 32.500 0.022 0.000 0.714 143 K HN 0.075 nan 8.250 nan 0.000 0.438 144 Y N 1.725 122.023 120.300 -0.004 0.000 2.193 144 Y HA -0.250 4.300 4.550 -0.000 0.000 0.285 144 Y C 1.652 177.634 175.900 0.136 0.000 1.166 144 Y CA 1.412 59.536 58.100 0.040 0.000 1.181 144 Y CB -0.368 38.062 38.460 -0.050 0.000 0.976 144 Y HN 0.069 nan 8.280 nan 0.000 0.520 145 L N -0.442 120.858 121.223 0.129 0.000 1.994 145 L HA -0.308 4.032 4.340 -0.000 0.000 0.208 145 L C 2.519 179.425 176.870 0.061 0.000 1.071 145 L CA 1.915 56.786 54.840 0.052 0.000 0.745 145 L CB -0.766 41.337 42.059 0.074 0.000 0.892 145 L HN 0.264 nan 8.230 nan 0.000 0.431 146 Q N -1.170 118.677 119.800 0.079 0.000 2.096 146 Q HA -0.285 4.055 4.340 -0.000 0.000 0.204 146 Q C 1.984 178.037 176.000 0.088 0.000 0.982 146 Q CA 2.184 58.016 55.803 0.049 0.000 0.850 146 Q CB -0.390 28.378 28.738 0.050 0.000 0.901 146 Q HN 0.555 nan 8.270 nan 0.000 0.422 147 W N 1.575 122.861 121.300 -0.024 0.000 2.353 147 W HA -0.169 4.491 4.660 -0.000 0.000 0.319 147 W C 1.811 178.303 176.519 -0.045 0.000 1.207 147 W CA 1.303 58.641 57.345 -0.012 0.000 1.291 147 W CB -0.419 29.077 29.460 0.060 0.000 1.159 147 W HN 0.003 nan 8.180 nan 0.000 0.478 148 L N -0.074 121.209 121.223 0.100 0.000 2.043 148 L HA -0.336 4.004 4.340 -0.000 0.000 0.212 148 L C 2.415 179.211 176.870 -0.124 0.000 1.075 148 L CA 2.090 56.872 54.840 -0.097 0.000 0.752 148 L CB -1.404 40.585 42.059 -0.117 0.000 0.891 148 L HN 0.013 nan 8.230 nan 0.000 0.432 149 T N -0.850 113.653 114.554 -0.085 0.000 2.652 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.267 149 T C 1.716 176.263 174.700 -0.254 0.000 1.039 149 T CA 1.604 63.600 62.100 -0.172 0.000 1.153 149 T CB -0.224 68.483 68.868 -0.269 0.000 0.863 149 T HN 0.425 nan 8.240 nan 0.000 0.428 150 E N 0.599 120.649 120.200 -0.250 0.000 2.058 150 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 150 E C 2.623 179.044 176.600 -0.299 0.000 0.997 150 E CA 0.925 57.169 56.400 -0.259 0.000 0.801 150 E CB -0.130 29.442 29.700 -0.213 0.000 0.746 150 E HN 0.139 nan 8.360 nan 0.000 0.450 151 R N 0.864 121.101 120.500 -0.438 0.000 2.094 151 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 151 R C 2.379 178.513 176.300 -0.278 0.000 1.137 151 R CA 1.195 57.031 56.100 -0.441 0.000 0.943 151 R CB -0.949 28.950 30.300 -0.667 0.000 0.850 151 R HN 0.187 nan 8.270 nan 0.000 0.433 152 L N -0.432 120.672 121.223 -0.197 0.000 2.012 152 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 152 L C 2.241 179.051 176.870 -0.100 0.000 1.073 152 L CA 1.935 56.705 54.840 -0.116 0.000 0.748 152 L CB -0.817 41.320 42.059 0.129 0.000 0.891 152 L HN 0.286 nan 8.230 nan 0.000 0.431 153 T N -0.511 113.993 114.554 -0.082 0.000 2.665 153 T HA -0.235 4.115 4.350 -0.000 0.000 0.268 153 T C 1.686 176.314 174.700 -0.121 0.000 1.035 153 T CA 1.784 63.822 62.100 -0.104 0.000 1.151 153 T CB -0.266 68.483 68.868 -0.198 0.000 0.862 153 T HN 0.454 nan 8.240 nan 0.000 0.438 154 E N 0.702 120.814 120.200 -0.147 0.000 2.153 154 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 154 E C 2.248 178.777 176.600 -0.119 0.000 0.988 154 E CA 0.724 57.053 56.400 -0.119 0.000 0.811 154 E CB -0.148 29.477 29.700 -0.124 0.000 0.746 154 E HN 0.391 nan 8.360 nan 0.000 0.466 155 R N -0.124 120.259 120.500 -0.195 0.000 2.323 155 R HA 0.035 4.375 4.340 -0.000 0.000 0.198 155 R C 0.952 177.098 176.300 -0.257 0.000 0.988 155 R CA 0.503 56.437 56.100 -0.277 0.000 1.041 155 R CB 0.153 30.095 30.300 -0.597 0.000 0.926 155 R HN 0.268 nan 8.270 nan 0.000 0.476 156 G N 0.637 109.344 108.800 -0.155 0.000 2.137 156 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.237 156 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.237 156 G C 0.077 174.931 174.900 -0.077 0.000 1.002 156 G CA -0.083 44.969 45.100 -0.081 0.000 0.702 156 G HN 0.145 nan 8.290 nan 0.000 0.515 157 V N 0.800 120.649 119.914 -0.109 0.000 2.583 157 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 157 V C 0.841 176.949 176.094 0.023 0.000 1.051 157 V CA -0.030 62.221 62.300 -0.082 0.000 1.010 157 V CB 1.450 33.180 31.823 -0.155 0.000 0.988 157 V HN 0.323 nan 8.190 nan 0.000 0.478 158 K N 3.978 124.368 120.400 -0.017 0.000 2.130 158 K HA 0.557 4.877 4.320 -0.000 0.000 0.268 158 K C -1.219 175.256 176.600 -0.209 0.000 0.983 158 K CA -0.349 55.911 56.287 -0.046 0.000 0.893 158 K CB 1.333 33.802 32.500 -0.051 0.000 1.066 158 K HN 0.375 nan 8.250 nan 0.000 0.450 159 F N 1.798 121.440 119.950 -0.513 0.000 2.458 159 F HA 0.495 5.022 4.527 -0.000 0.000 0.330 159 F C -0.328 175.045 175.800 -0.712 0.000 1.082 159 F CA -0.732 57.055 58.000 -0.356 0.000 0.995 159 F CB 0.893 39.705 39.000 -0.312 0.000 1.170 159 F HN 0.303 nan 8.300 nan 0.000 0.478 160 F N 2.709 122.936 119.950 0.462 0.000 2.573 160 F HA 0.383 4.910 4.527 -0.000 0.000 0.316 160 F C -0.799 175.234 175.800 0.388 0.000 1.148 160 F CA -0.962 57.236 58.000 0.330 0.000 0.940 160 F CB 1.509 40.649 39.000 0.232 0.000 1.214 160 F HN 0.109 nan 8.300 nan 0.000 0.448 161 L N 5.224 126.726 121.223 0.466 0.000 2.363 161 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 161 L C -0.456 176.502 176.870 0.147 0.000 1.106 161 L CA 0.242 55.331 54.840 0.415 0.000 0.859 161 L CB -0.473 41.769 42.059 0.305 0.000 1.223 161 L HN 0.649 nan 8.230 nan 0.000 0.446 162 R N 3.580 124.103 120.500 0.039 0.000 2.604 162 R HA 0.327 4.667 4.340 -0.000 0.000 0.270 162 R C -1.165 175.064 176.300 -0.118 0.000 1.052 162 R CA -0.957 55.080 56.100 -0.105 0.000 0.902 162 R CB 1.961 32.071 30.300 -0.318 0.000 1.233 162 R HN 0.463 nan 8.270 nan 0.000 0.455 163 K N 2.933 123.254 120.400 -0.133 0.000 2.268 163 K HA 0.249 4.569 4.320 -0.000 0.000 0.276 163 K C -0.575 175.951 176.600 -0.123 0.000 1.080 163 K CA -0.394 55.813 56.287 -0.132 0.000 0.910 163 K CB 1.049 33.465 32.500 -0.140 0.000 1.163 163 K HN 0.263 nan 8.250 nan 0.000 0.465 164 V N 4.362 124.221 119.914 -0.092 0.000 2.715 164 V HA -0.011 4.109 4.120 -0.000 0.000 0.299 164 V C 1.015 177.032 176.094 -0.128 0.000 1.054 164 V CA 0.194 62.444 62.300 -0.083 0.000 1.077 164 V CB 1.358 33.165 31.823 -0.027 0.000 0.972 164 V HN 0.886 nan 8.190 nan 0.000 0.484 165 E N 1.728 121.848 120.200 -0.134 0.000 2.244 165 E HA 0.134 4.484 4.350 -0.000 0.000 0.196 165 E C 0.468 176.962 176.600 -0.177 0.000 0.939 165 E CA 0.677 56.991 56.400 -0.143 0.000 0.884 165 E CB 0.841 30.470 29.700 -0.119 0.000 0.850 165 E HN 0.814 nan 8.360 nan 0.000 0.481 166 S N -0.986 114.597 115.700 -0.195 0.000 2.537 166 S HA 0.330 4.800 4.470 -0.000 0.000 0.271 166 S C 0.170 174.647 174.600 -0.205 0.000 1.148 166 S CA -0.692 57.370 58.200 -0.229 0.000 0.868 166 S CB 0.221 63.328 63.200 -0.156 0.000 1.115 166 S HN -0.118 nan 8.310 nan 0.000 0.461 167 F N 1.368 121.318 119.950 0.001 0.000 2.202 167 F HA 0.012 4.539 4.527 -0.000 0.000 0.301 167 F C 2.583 178.283 175.800 -0.167 0.000 1.082 167 F CA 1.661 59.675 58.000 0.022 0.000 1.313 167 F CB -0.497 38.612 39.000 0.183 0.000 1.024 167 F HN 0.914 nan 8.300 nan 0.000 0.495 168 E N 0.616 120.626 120.200 -0.317 0.000 2.049 168 E HA -0.330 4.020 4.350 -0.000 0.000 0.198 168 E C 2.280 178.612 176.600 -0.447 0.000 1.007 168 E CA 1.737 57.511 56.400 -1.043 0.000 0.809 168 E CB -0.305 28.761 29.700 -1.056 0.000 0.749 168 E HN 0.541 nan 8.360 nan 0.000 0.450 169 E N -0.233 119.814 120.200 -0.256 0.000 2.136 169 E HA -0.251 4.099 4.350 -0.000 0.000 0.202 169 E C 2.037 178.592 176.600 -0.075 0.000 1.019 169 E CA 2.106 58.420 56.400 -0.143 0.000 0.819 169 E CB 0.038 29.671 29.700 -0.111 0.000 0.739 169 E HN 0.241 nan 8.360 nan 0.000 0.458 170 V N 1.045 120.944 119.914 -0.025 0.000 2.283 170 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 170 V C 2.500 178.611 176.094 0.030 0.000 1.039 170 V CA 1.602 63.936 62.300 0.057 0.000 1.016 170 V CB -1.136 30.770 31.823 0.138 0.000 0.650 170 V HN 0.459 nan 8.190 nan 0.000 0.449 171 A N 0.741 123.566 122.820 0.009 0.000 1.852 171 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 171 A C 2.348 179.950 177.584 0.031 0.000 1.215 171 A CA 2.439 54.505 52.037 0.050 0.000 0.641 171 A CB -0.770 18.289 19.000 0.098 0.000 0.838 171 A HN 0.486 nan 8.150 nan 0.000 0.450 172 R N -0.787 119.684 120.500 -0.048 0.000 2.211 172 R HA -0.127 4.213 4.340 -0.000 0.000 0.240 172 R C 2.019 178.317 176.300 -0.003 0.000 1.144 172 R CA 0.791 56.885 56.100 -0.011 0.000 0.992 172 R CB -0.664 29.600 30.300 -0.059 0.000 0.869 172 R HN 0.585 nan 8.270 nan 0.000 0.462 173 G N -0.196 108.597 108.800 -0.011 0.000 2.653 173 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.212 173 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.212 173 G C 0.879 175.788 174.900 0.016 0.000 1.138 173 G CA 0.624 45.725 45.100 0.002 0.000 0.782 173 G HN 0.493 nan 8.290 nan 0.000 0.535 174 G N -1.667 107.149 108.800 0.026 0.000 2.131 174 G HA2 0.147 4.107 3.960 -0.000 0.000 0.223 174 G HA3 0.147 4.107 3.960 -0.000 0.000 0.223 174 G C 0.375 175.294 174.900 0.032 0.000 0.990 174 G CA 0.113 45.230 45.100 0.029 0.000 0.671 174 G HN 1.361 nan 8.290 nan 0.000 0.521 175 A N 0.327 123.171 122.820 0.039 0.000 2.444 175 A HA 0.542 4.862 4.320 -0.000 0.000 0.273 175 A C 1.278 178.889 177.584 0.046 0.000 1.136 175 A CA 0.757 52.816 52.037 0.038 0.000 0.799 175 A CB 0.277 19.306 19.000 0.048 0.000 1.081 175 A HN 0.220 nan 8.150 nan 0.000 0.509 176 D N 1.362 121.787 120.400 0.042 0.000 2.123 176 D HA 0.013 4.653 4.640 -0.000 0.000 0.200 176 D C 0.541 176.861 176.300 0.033 0.000 0.976 176 D CA 1.565 55.585 54.000 0.033 0.000 0.831 176 D CB -0.094 40.724 40.800 0.030 0.000 0.974 176 D HN 0.312 nan 8.370 nan 0.000 0.469 177 V N 0.516 120.469 119.914 0.064 0.000 2.962 177 V HA 0.448 4.568 4.120 -0.000 0.000 0.313 177 V C -0.358 175.764 176.094 0.047 0.000 1.099 177 V CA -0.845 61.496 62.300 0.069 0.000 0.971 177 V CB 3.068 35.008 31.823 0.195 0.000 1.028 177 V HN -0.107 nan 8.190 nan 0.000 0.430 178 I N 4.102 124.675 120.570 0.005 0.000 2.468 178 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 178 I C -1.042 175.054 176.117 -0.036 0.000 1.039 178 I CA -0.467 60.835 61.300 0.003 0.000 1.074 178 I CB 1.918 39.933 38.000 0.025 0.000 1.228 178 I HN 0.377 nan 8.210 nan 0.000 0.436 179 I N 4.937 125.502 120.570 -0.008 0.000 2.301 179 I HA 0.193 4.363 4.170 -0.000 0.000 0.292 179 I C 0.075 176.223 176.117 0.052 0.000 1.046 179 I CA -0.294 61.001 61.300 -0.008 0.000 1.282 179 I CB 0.622 38.611 38.000 -0.019 0.000 1.409 179 I HN 0.526 nan 8.210 nan 0.000 0.484 180 N N 6.241 124.986 118.700 0.076 0.000 2.406 180 N HA 0.193 4.932 4.740 -0.000 0.000 0.251 180 N C -0.773 174.904 175.510 0.277 0.000 1.069 180 N CA -0.155 53.039 53.050 0.241 0.000 0.947 180 N CB 0.570 39.288 38.487 0.384 0.000 1.111 180 N HN 0.549 nan 8.380 nan 0.000 0.497 181 C N 2.714 122.149 119.300 0.225 0.000 3.114 181 C HA 0.212 4.672 4.460 -0.000 0.000 0.215 181 C C 1.393 176.511 174.990 0.213 0.000 1.759 181 C CA -0.546 58.608 59.018 0.226 0.000 1.455 181 C CB -1.222 26.603 27.740 0.142 0.000 2.528 181 C HN 0.817 nan 8.230 nan 0.000 0.511 182 T N -1.992 112.690 114.554 0.214 0.000 3.144 182 T HA 0.412 4.762 4.350 -0.000 0.000 0.249 182 T C 1.320 176.175 174.700 0.259 0.000 1.089 182 T CA 0.743 62.972 62.100 0.215 0.000 0.989 182 T CB 0.150 69.114 68.868 0.161 0.000 0.992 182 T HN 0.986 nan 8.240 nan 0.000 0.540 183 G N 2.113 111.037 108.800 0.206 0.000 2.582 183 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.300 183 G C 1.016 175.896 174.900 -0.034 0.000 1.300 183 G CA 1.347 46.526 45.100 0.132 0.000 0.959 183 G HN 1.109 nan 8.290 nan 0.000 0.548 184 V N -3.298 116.454 119.914 -0.270 0.000 2.527 184 V HA -0.161 3.959 4.120 -0.000 0.000 0.255 184 V C 2.132 178.110 176.094 -0.193 0.000 1.081 184 V CA 2.793 64.879 62.300 -0.357 0.000 1.092 184 V CB -0.769 30.628 31.823 -0.709 0.000 0.673 184 V HN 0.684 nan 8.190 nan 0.000 0.470 185 W N 0.331 121.715 121.300 0.140 0.000 3.377 185 W HA 0.521 5.181 4.660 -0.000 0.000 0.277 185 W C 2.313 178.794 176.519 -0.062 0.000 1.311 185 W CA 0.048 57.433 57.345 0.066 0.000 1.703 185 W CB -0.738 28.753 29.460 0.052 0.000 1.095 185 W HN 0.439 nan 8.180 nan 0.000 0.715 186 A N 0.950 123.758 122.820 -0.020 0.000 2.019 186 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 186 A C 2.390 179.877 177.584 -0.160 0.000 1.164 186 A CA 1.964 53.856 52.037 -0.241 0.000 0.644 186 A CB -1.064 17.334 19.000 -1.002 0.000 0.805 186 A HN 0.281 nan 8.150 nan 0.000 0.449 187 G N -0.105 108.641 108.800 -0.091 0.000 2.476 187 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 187 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 187 G C 1.508 176.393 174.900 -0.025 0.000 1.164 187 G CA 1.410 46.491 45.100 -0.031 0.000 0.768 187 G HN 0.361 nan 8.290 nan 0.000 0.560 188 V N 1.069 120.966 119.914 -0.028 0.000 2.380 188 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 188 V C 2.851 178.883 176.094 -0.104 0.000 1.063 188 V CA 1.471 63.735 62.300 -0.060 0.000 1.055 188 V CB -0.415 31.372 31.823 -0.059 0.000 0.657 188 V HN 0.351 nan 8.190 nan 0.000 0.455 189 L N -0.937 120.197 121.223 -0.149 0.000 2.217 189 L HA 0.008 4.348 4.340 -0.000 0.000 0.211 189 L C 1.123 177.897 176.870 -0.160 0.000 1.107 189 L CA 1.047 55.673 54.840 -0.357 0.000 0.783 189 L CB -0.093 41.574 42.059 -0.654 0.000 0.919 189 L HN 0.550 nan 8.230 nan 0.000 0.442 190 Q N -0.233 119.594 119.800 0.044 0.000 2.430 190 Q HA 0.294 4.634 4.340 -0.000 0.000 0.253 190 Q C -2.761 173.292 176.000 0.088 0.000 0.945 190 Q CA -1.408 54.487 55.803 0.155 0.000 0.964 190 Q CB 2.338 31.293 28.738 0.362 0.000 1.460 190 Q HN -0.205 nan 8.270 nan 0.000 0.428 191 P HA 0.162 nan 4.420 nan 0.000 0.269 191 P C -1.178 176.162 177.300 0.066 0.000 1.209 191 P CA 0.334 63.463 63.100 0.049 0.000 0.776 191 P CB 0.491 32.215 31.700 0.041 0.000 0.876 192 D N 2.699 123.138 120.400 0.065 0.000 2.351 192 D HA 0.180 4.820 4.640 -0.000 0.000 0.235 192 D C -2.325 174.024 176.300 0.082 0.000 1.331 192 D CA -1.601 52.453 54.000 0.089 0.000 0.959 192 D CB 0.685 41.578 40.800 0.154 0.000 1.432 192 D HN -0.012 nan 8.370 nan 0.000 0.544 193 P HA 0.076 nan 4.420 nan 0.000 0.230 193 P C 1.606 178.944 177.300 0.062 0.000 1.158 193 P CA 0.378 63.514 63.100 0.059 0.000 0.769 193 P CB 0.427 32.154 31.700 0.044 0.000 0.807 194 L N -1.828 119.437 121.223 0.069 0.000 2.156 194 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 194 L C 1.092 178.008 176.870 0.076 0.000 1.095 194 L CA 0.222 55.099 54.840 0.063 0.000 0.770 194 L CB -0.463 41.629 42.059 0.056 0.000 0.914 194 L HN 0.093 nan 8.230 nan 0.000 0.439 195 L N 0.727 122.016 121.223 0.110 0.000 2.380 195 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 195 L C -0.410 176.503 176.870 0.071 0.000 1.138 195 L CA 0.667 55.575 54.840 0.113 0.000 0.832 195 L CB 0.730 42.881 42.059 0.154 0.000 1.124 195 L HN 0.148 nan 8.230 nan 0.000 0.454 196 Q N 5.457 125.265 119.800 0.013 0.000 2.426 196 Q HA 0.372 4.712 4.340 -0.000 0.000 0.278 196 Q C -2.673 173.180 176.000 -0.246 0.000 1.007 196 Q CA -1.752 54.016 55.803 -0.059 0.000 0.850 196 Q CB 2.443 31.169 28.738 -0.020 0.000 1.427 196 Q HN 0.441 nan 8.270 nan 0.000 0.391 197 P HA 0.029 nan 4.420 nan 0.000 0.271 197 P C -0.421 176.663 177.300 -0.359 0.000 1.226 197 P CA 0.175 62.802 63.100 -0.788 0.000 0.765 197 P CB 0.528 31.174 31.700 -1.758 0.000 0.835 198 G N 4.007 112.648 108.800 -0.266 0.000 3.102 198 G HA2 0.250 4.210 3.960 -0.000 0.000 0.345 198 G HA3 0.250 4.210 3.960 -0.000 0.000 0.345 198 G C 0.018 174.701 174.900 -0.361 0.000 1.200 198 G CA -0.595 44.327 45.100 -0.297 0.000 1.163 198 G HN 0.470 nan 8.290 nan 0.000 0.465 199 R N 1.652 122.080 120.500 -0.119 0.000 2.543 199 R HA 0.509 4.849 4.340 -0.000 0.000 0.277 199 R C 0.108 176.341 176.300 -0.111 0.000 1.074 199 R CA 0.123 56.197 56.100 -0.043 0.000 1.076 199 R CB 0.722 31.092 30.300 0.116 0.000 0.993 199 R HN 0.455 nan 8.270 nan 0.000 0.459 200 G N 2.701 111.419 108.800 -0.136 0.000 2.701 200 G HA2 0.237 4.197 3.960 -0.000 0.000 0.300 200 G HA3 0.237 4.197 3.960 -0.000 0.000 0.300 200 G C -1.802 173.079 174.900 -0.032 0.000 1.410 200 G CA -0.520 44.550 45.100 -0.051 0.000 1.014 200 G HN 0.582 nan 8.290 nan 0.000 0.509 201 Q N 0.628 120.441 119.800 0.023 0.000 2.301 201 Q HA 0.801 5.140 4.340 -0.000 0.000 0.267 201 Q C -0.472 175.556 176.000 0.047 0.000 1.035 201 Q CA -0.954 54.870 55.803 0.037 0.000 0.856 201 Q CB 2.156 30.923 28.738 0.049 0.000 1.337 201 Q HN 0.724 nan 8.270 nan 0.000 0.450 202 I N -0.302 120.317 120.570 0.081 0.000 3.006 202 I HA 0.541 4.711 4.170 -0.000 0.000 0.306 202 I C -1.243 174.949 176.117 0.126 0.000 1.250 202 I CA -1.254 60.080 61.300 0.055 0.000 0.996 202 I CB 1.993 40.034 38.000 0.068 0.000 1.261 202 I HN 0.549 nan 8.210 nan 0.000 0.442 203 I N 2.737 123.353 120.570 0.076 0.000 2.377 203 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 203 I C -0.204 175.997 176.117 0.140 0.000 0.987 203 I CA -0.710 60.666 61.300 0.126 0.000 1.185 203 I CB 1.888 39.955 38.000 0.112 0.000 1.341 203 I HN 0.498 nan 8.210 nan 0.000 0.455 204 K N 4.599 125.123 120.400 0.207 0.000 2.211 204 K HA 0.646 4.966 4.320 -0.000 0.000 0.275 204 K C -1.095 175.579 176.600 0.123 0.000 1.024 204 K CA -0.454 55.924 56.287 0.152 0.000 0.887 204 K CB 2.257 34.873 32.500 0.195 0.000 1.084 204 K HN 0.302 nan 8.250 nan 0.000 0.463 205 V N 2.133 122.092 119.914 0.074 0.000 3.040 205 V HA 0.192 4.312 4.120 -0.000 0.000 0.312 205 V C -1.345 174.757 176.094 0.014 0.000 1.115 205 V CA -0.805 61.546 62.300 0.084 0.000 0.998 205 V CB 2.368 34.267 31.823 0.127 0.000 1.042 205 V HN 0.693 nan 8.190 nan 0.000 0.433 206 D N 3.312 123.728 120.400 0.026 0.000 2.396 206 D HA 0.699 5.339 4.640 -0.000 0.000 0.225 206 D C -0.235 176.013 176.300 -0.087 0.000 1.121 206 D CA 0.256 54.249 54.000 -0.012 0.000 0.853 206 D CB 1.338 42.162 40.800 0.040 0.000 1.043 206 D HN 0.780 nan 8.370 nan 0.000 0.500 207 A N 4.799 127.435 122.820 -0.308 0.000 3.277 207 A HA 0.370 4.690 4.320 -0.000 0.000 0.281 207 A C -2.081 174.932 177.584 -0.951 0.000 1.179 207 A CA -0.818 50.653 52.037 -0.944 0.000 0.879 207 A CB 0.820 19.160 19.000 -1.100 0.000 1.374 207 A HN 0.293 nan 8.150 nan 0.000 0.590 208 P HA -0.174 nan 4.420 nan 0.000 0.219 208 P C 1.218 178.489 177.300 -0.049 0.000 1.146 208 P CA 1.491 64.516 63.100 -0.125 0.000 0.808 208 P CB -0.221 31.531 31.700 0.087 0.000 0.779 209 W N -0.658 120.651 121.300 0.016 0.000 2.825 209 W HA 0.122 4.782 4.660 -0.000 0.000 0.243 209 W C -0.102 176.425 176.519 0.015 0.000 1.293 209 W CA -0.280 57.073 57.345 0.012 0.000 1.403 209 W CB -1.491 27.974 29.460 0.007 0.000 1.134 209 W HN -0.225 nan 8.180 nan 0.000 0.666 210 L N 3.247 124.187 121.223 -0.471 0.000 2.283 210 L HA 0.238 4.578 4.340 -0.000 0.000 0.287 210 L C 1.070 177.885 176.870 -0.093 0.000 1.073 210 L CA -0.314 54.383 54.840 -0.240 0.000 0.822 210 L CB 0.698 42.551 42.059 -0.343 0.000 1.186 210 L HN -0.049 nan 8.230 nan 0.000 0.436 211 K N 1.366 121.768 120.400 0.004 0.000 2.353 211 K HA 0.251 4.571 4.320 -0.000 0.000 0.195 211 K C -0.119 176.487 176.600 0.010 0.000 1.031 211 K CA 0.097 56.391 56.287 0.012 0.000 1.079 211 K CB 0.293 32.818 32.500 0.041 0.000 0.857 211 K HN 0.503 nan 8.250 nan 0.000 0.535 212 N N 0.988 119.700 118.700 0.020 0.000 2.265 212 N HA 0.264 5.004 4.740 -0.000 0.000 0.300 212 N C -0.528 174.977 175.510 -0.008 0.000 1.148 212 N CA -0.685 52.337 53.050 -0.047 0.000 0.772 212 N CB 1.267 39.747 38.487 -0.011 0.000 1.434 212 N HN -0.102 nan 8.380 nan 0.000 0.481 213 F N -0.129 119.828 119.950 0.012 0.000 2.380 213 F HA 0.711 5.238 4.527 -0.000 0.000 0.325 213 F C -0.135 175.693 175.800 0.047 0.000 1.136 213 F CA -0.759 57.241 58.000 0.001 0.000 1.171 213 F CB 0.400 39.370 39.000 -0.049 0.000 1.230 213 F HN 0.241 nan 8.300 nan 0.000 0.554 214 I N 3.576 124.347 120.570 0.336 0.000 2.548 214 I HA 0.362 4.531 4.170 -0.000 0.000 0.287 214 I C -1.111 175.041 176.117 0.058 0.000 1.103 214 I CA -0.398 61.000 61.300 0.164 0.000 1.049 214 I CB 1.955 39.994 38.000 0.064 0.000 1.232 214 I HN 0.592 nan 8.210 nan 0.000 0.429 215 I N 4.974 125.508 120.570 -0.061 0.000 2.411 215 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 215 I C 0.043 175.814 176.117 -0.575 0.000 1.012 215 I CA -0.193 60.934 61.300 -0.288 0.000 1.119 215 I CB 2.098 39.895 38.000 -0.338 0.000 1.261 215 I HN 0.496 nan 8.210 nan 0.000 0.448 216 T N 4.437 118.643 114.554 -0.581 0.000 2.909 216 T HA 0.366 4.716 4.350 -0.000 0.000 0.289 216 T C -0.768 173.518 174.700 -0.690 0.000 1.005 216 T CA -0.080 61.622 62.100 -0.663 0.000 1.084 216 T CB 0.316 68.937 68.868 -0.412 0.000 0.975 216 T HN 0.402 nan 8.240 nan 0.000 0.509 217 H N 1.186 120.093 119.070 -0.272 0.000 2.744 217 H HA 0.384 4.940 4.556 -0.000 0.000 0.339 217 H C -0.998 174.403 175.328 0.121 0.000 1.004 217 H CA -0.753 55.238 56.048 -0.094 0.000 1.257 217 H CB 1.108 30.749 29.762 -0.201 0.000 1.552 217 H HN 0.356 nan 8.280 nan 0.000 0.522 218 D N 3.686 124.223 120.400 0.229 0.000 2.460 218 D HA 0.150 4.790 4.640 -0.000 0.000 0.232 218 D C 0.841 177.245 176.300 0.174 0.000 1.079 218 D CA -0.349 53.765 54.000 0.191 0.000 0.864 218 D CB 0.920 41.805 40.800 0.141 0.000 1.048 218 D HN 0.519 nan 8.370 nan 0.000 0.523 219 L N 2.387 123.712 121.223 0.170 0.000 2.079 219 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 219 L C 1.996 178.917 176.870 0.085 0.000 1.081 219 L CA 1.041 55.959 54.840 0.130 0.000 0.752 219 L CB -0.106 42.012 42.059 0.099 0.000 0.896 219 L HN 0.440 nan 8.230 nan 0.000 0.433 220 E N 0.295 120.538 120.200 0.072 0.000 2.442 220 E HA -0.113 4.237 4.350 -0.000 0.000 0.195 220 E C 1.817 178.447 176.600 0.050 0.000 1.030 220 E CA 0.055 56.485 56.400 0.050 0.000 0.869 220 E CB 0.292 30.016 29.700 0.039 0.000 0.857 220 E HN 0.200 nan 8.360 nan 0.000 0.505 221 R N 0.304 120.845 120.500 0.068 0.000 2.721 221 R HA 0.188 4.528 4.340 -0.000 0.000 0.296 221 R C -0.058 176.280 176.300 0.064 0.000 1.174 221 R CA 0.479 56.619 56.100 0.066 0.000 1.129 221 R CB -0.318 30.030 30.300 0.080 0.000 1.316 221 R HN 0.239 nan 8.270 nan 0.000 0.571 222 G N 1.334 110.159 108.800 0.042 0.000 2.953 222 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.421 222 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.421 222 G C -0.225 174.718 174.900 0.071 0.000 1.531 222 G CA -0.281 44.819 45.100 0.000 0.000 0.971 222 G HN 0.397 nan 8.290 nan 0.000 0.558 223 I N 0.245 120.851 120.570 0.060 0.000 2.720 223 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 223 I C 0.822 177.282 176.117 0.572 0.000 1.090 223 I CA -0.228 61.290 61.300 0.363 0.000 1.384 223 I CB 0.294 38.655 38.000 0.601 0.000 1.420 223 I HN 0.862 nan 8.210 nan 0.000 0.575 224 Y N 4.194 124.606 120.300 0.187 0.000 3.389 224 Y HA -0.250 4.300 4.550 -0.000 0.000 0.213 224 Y C 0.704 176.775 175.900 0.286 0.000 1.272 224 Y CA 0.280 58.545 58.100 0.275 0.000 1.444 224 Y CB -2.583 36.178 38.460 0.502 0.000 1.445 224 Y HN 0.621 nan 8.280 nan 0.000 0.583 225 N N -1.300 117.592 118.700 0.319 0.000 2.166 225 N HA 0.138 4.878 4.740 -0.000 0.000 0.213 225 N C 0.196 175.802 175.510 0.160 0.000 1.222 225 N CA 0.460 53.647 53.050 0.229 0.000 0.900 225 N CB 0.716 39.309 38.487 0.177 0.000 1.055 225 N HN 0.193 nan 8.380 nan 0.000 0.515 226 S N 1.431 117.217 115.700 0.144 0.000 2.646 226 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 226 S C -2.459 172.188 174.600 0.078 0.000 1.222 226 S CA -0.834 57.423 58.200 0.095 0.000 1.014 226 S CB 1.747 64.982 63.200 0.058 0.000 0.991 226 S HN 0.023 nan 8.310 nan 0.000 0.533 227 P HA 0.329 nan 4.420 nan 0.000 0.274 227 P C -1.317 175.972 177.300 -0.019 0.000 1.231 227 P CA -0.125 62.946 63.100 -0.048 0.000 0.790 227 P CB 0.196 31.862 31.700 -0.058 0.000 0.951 228 Y N -0.371 119.848 120.300 -0.135 0.000 2.571 228 Y HA 0.770 5.319 4.550 -0.000 0.000 0.341 228 Y C -1.505 174.325 175.900 -0.117 0.000 1.076 228 Y CA -1.374 56.627 58.100 -0.164 0.000 1.029 228 Y CB 1.119 39.450 38.460 -0.216 0.000 1.308 228 Y HN 0.115 nan 8.280 nan 0.000 0.461 229 I N 4.298 124.939 120.570 0.119 0.000 2.499 229 I HA 0.497 4.667 4.170 -0.000 0.000 0.288 229 I C -1.184 175.011 176.117 0.129 0.000 1.048 229 I CA -0.803 60.524 61.300 0.045 0.000 1.062 229 I CB 2.123 40.121 38.000 -0.004 0.000 1.238 229 I HN 0.624 nan 8.210 nan 0.000 0.426 230 I N 7.839 128.468 120.570 0.099 0.000 2.503 230 I HA 0.289 4.459 4.170 -0.000 0.000 0.282 230 I C -2.435 173.707 176.117 0.041 0.000 1.059 230 I CA -1.829 59.533 61.300 0.103 0.000 1.081 230 I CB 2.375 40.419 38.000 0.074 0.000 1.210 230 I HN 0.228 nan 8.210 nan 0.000 0.450 231 P HA 0.139 nan 4.420 nan 0.000 0.271 231 P C -0.059 177.238 177.300 -0.004 0.000 1.220 231 P CA 0.287 63.381 63.100 -0.009 0.000 0.768 231 P CB 1.391 33.088 31.700 -0.005 0.000 0.848 232 G N 1.777 110.559 108.800 -0.030 0.000 3.075 232 G HA2 0.375 4.335 3.960 -0.000 0.000 0.253 232 G HA3 0.375 4.335 3.960 -0.000 0.000 0.253 232 G C 0.923 175.799 174.900 -0.041 0.000 1.353 232 G CA -0.856 44.222 45.100 -0.036 0.000 1.051 232 G HN 0.359 nan 8.290 nan 0.000 0.553 233 L N -0.607 120.588 121.223 -0.047 0.000 2.191 233 L HA -0.015 4.325 4.340 -0.000 0.000 0.212 233 L C 2.100 178.948 176.870 -0.037 0.000 1.103 233 L CA 1.156 55.969 54.840 -0.045 0.000 0.769 233 L CB -0.027 42.003 42.059 -0.050 0.000 0.908 233 L HN 0.394 nan 8.230 nan 0.000 0.438 234 Q N -2.299 117.478 119.800 -0.038 0.000 2.043 234 Q HA 0.386 4.726 4.340 -0.000 0.000 0.219 234 Q C -0.196 175.785 176.000 -0.032 0.000 0.762 234 Q CA 0.390 56.175 55.803 -0.030 0.000 0.943 234 Q CB 2.011 30.735 28.738 -0.024 0.000 1.194 234 Q HN 0.317 nan 8.270 nan 0.000 0.447 235 A N -0.008 122.787 122.820 -0.043 0.000 2.581 235 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 235 A C -1.278 176.270 177.584 -0.061 0.000 1.119 235 A CA -0.440 51.569 52.037 -0.047 0.000 0.670 235 A CB 1.334 20.319 19.000 -0.025 0.000 1.280 235 A HN -0.076 nan 8.150 nan 0.000 0.425 236 V N 0.473 120.345 119.914 -0.069 0.000 2.628 236 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 236 V C -0.097 175.970 176.094 -0.045 0.000 1.045 236 V CA -0.409 61.845 62.300 -0.076 0.000 0.905 236 V CB 1.937 33.680 31.823 -0.134 0.000 0.997 236 V HN 0.873 nan 8.190 nan 0.000 0.436 237 T N 5.804 120.337 114.554 -0.035 0.000 2.733 237 T HA 0.491 4.841 4.350 -0.000 0.000 0.294 237 T C -0.476 174.178 174.700 -0.075 0.000 0.956 237 T CA -0.270 61.814 62.100 -0.026 0.000 0.987 237 T CB 0.558 69.432 68.868 0.010 0.000 0.920 237 T HN 0.187 nan 8.240 nan 0.000 0.470 238 L N 3.796 124.955 121.223 -0.107 0.000 2.276 238 L HA 0.726 5.066 4.340 -0.000 0.000 0.286 238 L C 0.740 177.405 176.870 -0.342 0.000 1.061 238 L CA 0.263 54.979 54.840 -0.208 0.000 0.807 238 L CB 0.932 42.904 42.059 -0.145 0.000 1.177 238 L HN 0.818 nan 8.230 nan 0.000 0.429 239 G N 0.852 109.230 108.800 -0.704 0.000 2.725 239 G HA2 0.639 4.599 3.960 -0.000 0.000 0.288 239 G HA3 0.639 4.599 3.960 -0.000 0.000 0.288 239 G C -0.416 173.954 174.900 -0.884 0.000 1.399 239 G CA -0.181 44.287 45.100 -1.053 0.000 0.859 239 G HN 0.772 nan 8.290 nan 0.000 0.479 240 G N -0.819 107.721 108.800 -0.434 0.000 4.154 240 G HA2 0.522 4.482 3.960 -0.000 0.000 0.228 240 G HA3 0.522 4.482 3.960 -0.000 0.000 0.228 240 G C -0.242 174.729 174.900 0.119 0.000 2.157 240 G CA 0.895 45.964 45.100 -0.052 0.000 1.088 240 G HN 1.765 nan 8.290 nan 0.000 0.506 241 T N -2.156 112.526 114.554 0.214 0.000 3.012 241 T HA 0.695 5.045 4.350 -0.000 0.000 0.330 241 T C -1.954 172.932 174.700 0.311 0.000 1.321 241 T CA -0.914 61.323 62.100 0.228 0.000 1.067 241 T CB 2.363 71.319 68.868 0.147 0.000 1.235 241 T HN 1.156 nan 8.240 nan 0.000 0.479 242 F N 2.692 122.720 119.950 0.130 0.000 3.228 242 F HA 0.454 4.981 4.527 -0.000 0.000 0.390 242 F C -1.037 174.789 175.800 0.042 0.000 1.235 242 F CA -0.879 57.166 58.000 0.075 0.000 1.236 242 F CB 1.495 40.538 39.000 0.071 0.000 1.855 242 F HN 0.723 nan 8.300 nan 0.000 0.647 243 Q N 4.459 124.457 119.800 0.330 0.000 2.430 243 Q HA 0.514 4.854 4.340 -0.000 0.000 0.245 243 Q C -0.487 175.623 176.000 0.183 0.000 1.021 243 Q CA -0.748 55.193 55.803 0.230 0.000 0.867 243 Q CB 2.228 31.052 28.738 0.142 0.000 1.210 243 Q HN 0.348 nan 8.270 nan 0.000 0.487 244 V N 2.033 122.072 119.914 0.209 0.000 2.572 244 V HA 0.293 4.413 4.120 -0.000 0.000 0.291 244 V C 1.428 177.536 176.094 0.023 0.000 1.039 244 V CA 1.152 63.523 62.300 0.118 0.000 1.055 244 V CB 0.550 32.446 31.823 0.121 0.000 0.969 244 V HN 1.114 nan 8.190 nan 0.000 0.482 245 G N 3.904 112.656 108.800 -0.079 0.000 2.241 245 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.244 245 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.244 245 G C 0.415 175.261 174.900 -0.090 0.000 0.998 245 G CA 0.198 45.258 45.100 -0.067 0.000 0.621 245 G HN 0.778 nan 8.290 nan 0.000 0.519 246 N N 0.197 118.849 118.700 -0.079 0.000 2.442 246 N HA 0.280 5.020 4.740 -0.000 0.000 0.265 246 N C 0.369 175.813 175.510 -0.110 0.000 1.138 246 N CA -0.375 52.680 53.050 0.009 0.000 0.956 246 N CB 0.207 38.751 38.487 0.095 0.000 1.067 246 N HN 0.377 nan 8.380 nan 0.000 0.474 247 W N 1.935 123.218 121.300 -0.029 0.000 3.132 247 W HA 0.225 4.885 4.660 -0.000 0.000 0.364 247 W C 0.488 177.077 176.519 0.116 0.000 1.129 247 W CA -0.665 56.537 57.345 -0.238 0.000 1.815 247 W CB -0.013 29.295 29.460 -0.254 0.000 1.099 247 W HN 0.511 nan 8.180 nan 0.000 0.605 248 N N 2.308 121.254 118.700 0.411 0.000 2.438 248 N HA -0.085 4.655 4.740 -0.000 0.000 0.267 248 N C 0.874 176.686 175.510 0.502 0.000 1.222 248 N CA 0.663 53.939 53.050 0.378 0.000 0.930 248 N CB 0.675 39.304 38.487 0.237 0.000 1.083 248 N HN 0.440 nan 8.380 nan 0.000 0.476 249 E N 3.780 124.272 120.200 0.486 0.000 2.419 249 E HA 0.115 4.465 4.350 -0.000 0.000 0.190 249 E C -0.116 176.577 176.600 0.155 0.000 1.040 249 E CA -0.216 56.396 56.400 0.353 0.000 0.900 249 E CB 0.083 30.055 29.700 0.454 0.000 1.054 249 E HN 0.374 nan 8.360 nan 0.000 0.462 250 I N 1.937 122.589 120.570 0.137 0.000 2.498 250 I HA 0.212 4.382 4.170 -0.000 0.000 0.301 250 I C 0.252 176.401 176.117 0.054 0.000 0.984 250 I CA -0.995 60.353 61.300 0.080 0.000 1.204 250 I CB 1.112 39.158 38.000 0.076 0.000 1.362 250 I HN 0.092 nan 8.210 nan 0.000 0.471 251 N N 4.260 122.973 118.700 0.023 0.000 2.518 251 N HA 0.027 4.767 4.740 -0.000 0.000 0.266 251 N C -0.206 175.323 175.510 0.032 0.000 1.196 251 N CA -0.053 53.010 53.050 0.022 0.000 0.947 251 N CB 0.714 39.199 38.487 -0.004 0.000 1.098 251 N HN 0.532 nan 8.380 nan 0.000 0.450 252 N N 2.430 121.160 118.700 0.052 0.000 2.430 252 N HA 0.183 4.923 4.740 -0.000 0.000 0.292 252 N C 0.952 176.496 175.510 0.057 0.000 1.051 252 N CA -0.502 52.580 53.050 0.053 0.000 0.917 252 N CB 0.974 39.503 38.487 0.070 0.000 1.164 252 N HN 0.429 nan 8.380 nan 0.000 0.484 253 I N 2.298 122.882 120.570 0.022 0.000 2.163 253 I HA -0.319 3.851 4.170 -0.000 0.000 0.243 253 I C 1.946 178.115 176.117 0.088 0.000 1.085 253 I CA 1.396 62.699 61.300 0.005 0.000 1.347 253 I CB -0.091 37.891 38.000 -0.031 0.000 1.044 253 I HN 0.666 nan 8.210 nan 0.000 0.408 254 Q N 0.301 120.147 119.800 0.078 0.000 2.062 254 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 254 Q C 1.832 177.904 176.000 0.120 0.000 0.996 254 Q CA 2.039 57.898 55.803 0.093 0.000 0.859 254 Q CB -0.252 28.531 28.738 0.074 0.000 0.920 254 Q HN 0.494 nan 8.270 nan 0.000 0.415 255 D N -0.462 120.009 120.400 0.117 0.000 2.097 255 D HA -0.172 4.468 4.640 -0.000 0.000 0.195 255 D C 1.756 178.146 176.300 0.150 0.000 0.989 255 D CA 1.553 55.623 54.000 0.117 0.000 0.827 255 D CB -0.436 40.424 40.800 0.101 0.000 0.966 255 D HN 0.424 nan 8.370 nan 0.000 0.456 256 H N 0.917 120.022 119.070 0.058 0.000 2.319 256 H HA -0.090 4.466 4.556 -0.000 0.000 0.297 256 H C 1.686 177.087 175.328 0.122 0.000 1.097 256 H CA 2.062 58.154 56.048 0.074 0.000 1.285 256 H CB 0.100 29.883 29.762 0.034 0.000 1.368 256 H HN -0.005 nan 8.280 nan 0.000 0.495 257 N N -0.347 118.575 118.700 0.369 0.000 2.244 257 N HA -0.144 4.596 4.740 -0.000 0.000 0.183 257 N C 2.155 177.772 175.510 0.178 0.000 1.016 257 N CA 1.735 54.959 53.050 0.290 0.000 0.866 257 N CB -0.607 38.014 38.487 0.223 0.000 0.980 257 N HN 0.663 nan 8.380 nan 0.000 0.430 258 T N -0.656 113.974 114.554 0.127 0.000 2.942 258 T HA 0.090 4.440 4.350 -0.000 0.000 0.265 258 T C 2.050 176.778 174.700 0.046 0.000 1.062 258 T CA 0.298 62.450 62.100 0.087 0.000 1.139 258 T CB -0.201 68.712 68.868 0.075 0.000 0.883 258 T HN 0.078 nan 8.240 nan 0.000 0.468 259 I N -0.535 120.053 120.570 0.029 0.000 2.163 259 I HA -0.058 4.112 4.170 -0.000 0.000 0.240 259 I C 2.589 178.662 176.117 -0.074 0.000 1.081 259 I CA 1.420 62.692 61.300 -0.046 0.000 1.353 259 I CB -0.561 37.403 38.000 -0.061 0.000 1.054 259 I HN 0.417 nan 8.210 nan 0.000 0.407 260 W N 2.685 123.867 121.300 -0.197 0.000 2.335 260 W HA -0.226 4.434 4.660 -0.000 0.000 0.311 260 W C 2.200 178.672 176.519 -0.079 0.000 1.213 260 W CA 1.857 59.094 57.345 -0.181 0.000 1.274 260 W CB -0.145 29.158 29.460 -0.262 0.000 1.148 260 W HN 0.233 nan 8.180 nan 0.000 0.498 261 E N -0.601 119.644 120.200 0.075 0.000 2.150 261 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 261 E C 2.429 178.971 176.600 -0.096 0.000 0.985 261 E CA 1.156 57.565 56.400 0.016 0.000 0.814 261 E CB -0.734 29.033 29.700 0.111 0.000 0.752 261 E HN 0.316 nan 8.360 nan 0.000 0.466 262 G N 0.749 109.497 108.800 -0.088 0.000 2.402 262 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 262 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 262 G C 1.688 176.509 174.900 -0.131 0.000 1.162 262 G CA 0.803 45.859 45.100 -0.073 0.000 0.777 262 G HN 0.297 nan 8.290 nan 0.000 0.539 263 C N -0.409 118.744 119.300 -0.245 0.000 2.453 263 C HA -0.020 4.440 4.460 -0.000 0.000 0.277 263 C C 2.997 177.793 174.990 -0.323 0.000 1.262 263 C CA 0.553 59.400 59.018 -0.285 0.000 1.718 263 C CB -1.198 26.315 27.740 -0.378 0.000 2.031 263 C HN 0.588 nan 8.230 nan 0.000 0.480 264 C N 1.067 120.062 119.300 -0.508 0.000 2.411 264 C HA -0.137 4.323 4.460 -0.000 0.000 0.279 264 C C 2.997 177.885 174.990 -0.170 0.000 1.288 264 C CA 1.571 60.341 59.018 -0.413 0.000 1.764 264 C CB -1.536 25.906 27.740 -0.497 0.000 1.974 264 C HN 0.668 nan 8.230 nan 0.000 0.498 265 R N -0.290 120.135 120.500 -0.125 0.000 2.090 265 R HA -0.062 4.278 4.340 -0.000 0.000 0.228 265 R C 2.057 178.355 176.300 -0.003 0.000 1.110 265 R CA 1.423 57.501 56.100 -0.038 0.000 0.973 265 R CB -0.443 29.852 30.300 -0.008 0.000 0.869 265 R HN 0.486 nan 8.270 nan 0.000 0.440 266 L N 0.515 121.737 121.223 -0.002 0.000 2.240 266 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 266 L C -0.187 176.701 176.870 0.030 0.000 1.106 266 L CA 1.549 56.425 54.840 0.060 0.000 0.793 266 L CB 0.319 42.395 42.059 0.028 0.000 0.927 266 L HN 0.078 nan 8.230 nan 0.000 0.446 267 E N -1.083 119.099 120.200 -0.029 0.000 2.908 267 E HA 0.221 4.571 4.350 -0.000 0.000 0.291 267 E C -2.118 174.469 176.600 -0.021 0.000 1.154 267 E CA -1.555 54.833 56.400 -0.020 0.000 0.784 267 E CB 1.256 30.942 29.700 -0.024 0.000 1.500 267 E HN 0.024 nan 8.360 nan 0.000 0.382 268 P HA -0.156 nan 4.420 nan 0.000 0.222 268 P C 1.398 178.729 177.300 0.052 0.000 1.142 268 P CA 1.450 64.553 63.100 0.006 0.000 0.788 268 P CB 0.143 31.842 31.700 -0.001 0.000 0.767 269 T N -3.710 110.908 114.554 0.107 0.000 2.995 269 T HA -0.055 4.295 4.350 -0.000 0.000 0.269 269 T C 1.698 176.594 174.700 0.328 0.000 1.091 269 T CA 0.542 62.755 62.100 0.189 0.000 1.128 269 T CB -1.212 67.826 68.868 0.282 0.000 0.891 269 T HN 0.055 nan 8.240 nan 0.000 0.492 270 L N 1.330 122.684 121.223 0.218 0.000 2.447 270 L HA -0.064 4.276 4.340 -0.000 0.000 0.225 270 L C 2.768 179.799 176.870 0.268 0.000 1.148 270 L CA 1.387 56.321 54.840 0.157 0.000 0.808 270 L CB -0.630 41.302 42.059 -0.212 0.000 0.928 270 L HN 0.484 nan 8.230 nan 0.000 0.448 271 K N -0.164 120.368 120.400 0.220 0.000 2.442 271 K HA -0.203 4.117 4.320 -0.000 0.000 0.200 271 K C 0.322 177.071 176.600 0.248 0.000 1.045 271 K CA 1.744 58.171 56.287 0.235 0.000 0.937 271 K CB 0.013 32.591 32.500 0.130 0.000 0.757 271 K HN 0.390 nan 8.250 nan 0.000 0.474 272 D N -0.046 120.526 120.400 0.287 0.000 2.539 272 D HA 0.134 4.774 4.640 -0.000 0.000 0.232 272 D C -0.550 175.972 176.300 0.370 0.000 1.256 272 D CA -0.099 54.054 54.000 0.254 0.000 0.810 272 D CB 0.968 41.843 40.800 0.126 0.000 1.090 272 D HN 0.296 nan 8.370 nan 0.000 0.519 273 A N 1.278 124.368 122.820 0.449 0.000 2.440 273 A HA 0.226 4.546 4.320 -0.000 0.000 0.251 273 A C 0.460 178.212 177.584 0.280 0.000 1.089 273 A CA 0.077 52.335 52.037 0.368 0.000 0.779 273 A CB 0.509 19.670 19.000 0.269 0.000 1.022 273 A HN -0.078 nan 8.150 nan 0.000 0.492 274 K N 2.139 122.652 120.400 0.189 0.000 2.276 274 K HA 0.356 4.676 4.320 -0.000 0.000 0.283 274 K C -0.682 175.981 176.600 0.105 0.000 1.044 274 K CA 0.041 56.398 56.287 0.116 0.000 0.944 274 K CB 1.116 33.671 32.500 0.092 0.000 1.012 274 K HN 0.619 nan 8.250 nan 0.000 0.472 275 I N 3.667 124.274 120.570 0.061 0.000 2.416 275 I HA -0.066 4.104 4.170 -0.000 0.000 0.288 275 I C 1.345 177.495 176.117 0.056 0.000 1.051 275 I CA -0.014 61.327 61.300 0.068 0.000 1.375 275 I CB 1.211 39.213 38.000 0.004 0.000 1.407 275 I HN 0.541 nan 8.210 nan 0.000 0.516 276 V N 3.885 123.846 119.914 0.078 0.000 3.644 276 V HA 0.574 4.694 4.120 -0.000 0.000 0.267 276 V C 0.529 176.668 176.094 0.076 0.000 1.277 276 V CA 0.724 63.066 62.300 0.069 0.000 1.096 276 V CB 0.170 32.037 31.823 0.074 0.000 0.828 276 V HN 0.836 nan 8.190 nan 0.000 0.446 277 G N -0.424 108.430 108.800 0.091 0.000 2.387 277 G HA2 0.517 4.477 3.960 -0.000 0.000 0.294 277 G HA3 0.517 4.477 3.960 -0.000 0.000 0.294 277 G C -1.891 172.957 174.900 -0.087 0.000 1.509 277 G CA -0.649 44.439 45.100 -0.019 0.000 0.806 277 G HN 0.239 nan 8.290 nan 0.000 0.546 278 E N -0.569 119.329 120.200 -0.504 0.000 2.317 278 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 278 E C -1.671 174.479 176.600 -0.749 0.000 0.885 278 E CA -0.680 55.537 56.400 -0.305 0.000 0.760 278 E CB 2.903 32.555 29.700 -0.081 0.000 1.227 278 E HN 0.465 nan 8.360 nan 0.000 0.434 279 Y N -0.544 119.759 120.300 0.006 0.000 2.597 279 Y HA 0.412 4.962 4.550 -0.000 0.000 0.340 279 Y C 0.012 175.889 175.900 -0.038 0.000 1.097 279 Y CA -0.858 57.231 58.100 -0.017 0.000 1.037 279 Y CB 2.368 40.812 38.460 -0.028 0.000 1.305 279 Y HN 0.506 nan 8.280 nan 0.000 0.463 280 T N -0.976 113.621 114.554 0.071 0.000 2.900 280 T HA 0.936 5.286 4.350 -0.000 0.000 0.295 280 T C -0.538 174.039 174.700 -0.205 0.000 1.044 280 T CA -0.478 61.584 62.100 -0.062 0.000 0.995 280 T CB 1.937 70.751 68.868 -0.089 0.000 1.072 280 T HN 1.184 nan 8.240 nan 0.000 0.473 281 G N 1.062 109.652 108.800 -0.351 0.000 2.692 281 G HA2 0.607 4.567 3.960 -0.000 0.000 0.291 281 G HA3 0.607 4.567 3.960 -0.000 0.000 0.291 281 G C -1.873 172.635 174.900 -0.653 0.000 1.423 281 G CA -0.870 43.936 45.100 -0.490 0.000 0.843 281 G HN 0.561 nan 8.290 nan 0.000 0.486 282 F N 1.187 121.043 119.950 -0.158 0.000 2.361 282 F HA 0.494 5.021 4.527 -0.000 0.000 0.364 282 F C 1.134 176.713 175.800 -0.368 0.000 1.120 282 F CA -0.888 56.902 58.000 -0.351 0.000 1.102 282 F CB 1.372 40.046 39.000 -0.543 0.000 1.183 282 F HN 0.077 nan 8.300 nan 0.000 0.476 283 R N 4.676 125.038 120.500 -0.229 0.000 2.401 283 R HA 0.179 4.519 4.340 -0.000 0.000 0.299 283 R C -2.314 173.867 176.300 -0.199 0.000 1.064 283 R CA -1.535 54.421 56.100 -0.241 0.000 1.000 283 R CB 0.125 30.190 30.300 -0.390 0.000 0.973 283 R HN 0.288 nan 8.270 nan 0.000 0.438 284 P HA 0.015 nan 4.420 nan 0.000 0.263 284 P C -0.332 176.957 177.300 -0.020 0.000 1.601 284 P CA 0.015 63.055 63.100 -0.099 0.000 1.161 284 P CB 0.376 32.065 31.700 -0.019 0.000 1.730 285 V N 5.075 124.976 119.914 -0.022 0.000 2.614 285 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 285 V C 0.932 177.067 176.094 0.068 0.000 1.049 285 V CA 0.247 62.587 62.300 0.066 0.000 1.038 285 V CB 0.255 32.133 31.823 0.091 0.000 0.980 285 V HN 0.532 nan 8.190 nan 0.000 0.481 286 R N 3.824 124.372 120.500 0.081 0.000 2.644 286 R HA 0.309 4.648 4.340 -0.000 0.000 0.257 286 R C -2.380 173.949 176.300 0.047 0.000 1.082 286 R CA -1.076 55.059 56.100 0.058 0.000 0.927 286 R CB 2.185 32.514 30.300 0.048 0.000 1.258 286 R HN 0.413 nan 8.270 nan 0.000 0.459 287 P HA -0.144 nan 4.420 nan 0.000 0.217 287 P C -0.763 176.544 177.300 0.012 0.000 1.148 287 P CA 1.287 64.387 63.100 -0.001 0.000 0.828 287 P CB 0.304 31.999 31.700 -0.009 0.000 0.783 288 Q N -2.438 117.375 119.800 0.020 0.000 2.462 288 Q HA 0.450 4.790 4.340 -0.000 0.000 0.285 288 Q C -1.248 174.759 176.000 0.012 0.000 1.035 288 Q CA -1.068 54.760 55.803 0.041 0.000 0.799 288 Q CB 2.065 30.810 28.738 0.013 0.000 1.452 288 Q HN -0.350 nan 8.270 nan 0.000 0.404 289 V N 1.505 121.450 119.914 0.052 0.000 2.715 289 V HA 0.119 4.239 4.120 -0.000 0.000 0.299 289 V C 0.152 176.141 176.094 -0.175 0.000 1.054 289 V CA 0.116 62.347 62.300 -0.115 0.000 1.077 289 V CB 0.852 32.662 31.823 -0.022 0.000 0.972 289 V HN 0.578 nan 8.190 nan 0.000 0.484 290 R N 4.557 124.798 120.500 -0.432 0.000 2.204 290 R HA 0.509 4.849 4.340 -0.000 0.000 0.341 290 R C -1.314 174.808 176.300 -0.298 0.000 1.035 290 R CA -0.591 55.240 56.100 -0.448 0.000 0.887 290 R CB 0.523 30.295 30.300 -0.880 0.000 1.114 290 R HN 0.472 nan 8.270 nan 0.000 0.473 291 L N 5.374 126.549 121.223 -0.080 0.000 2.529 291 L HA 0.437 4.777 4.340 -0.000 0.000 0.260 291 L C -1.559 175.350 176.870 0.064 0.000 0.997 291 L CA -0.222 54.614 54.840 -0.008 0.000 0.885 291 L CB 1.096 43.121 42.059 -0.057 0.000 1.185 291 L HN 0.860 nan 8.230 nan 0.000 0.442 292 E N 3.183 123.434 120.200 0.085 0.000 2.396 292 E HA 0.421 4.771 4.350 -0.000 0.000 0.280 292 E C -1.593 175.072 176.600 0.108 0.000 1.065 292 E CA -1.073 55.384 56.400 0.095 0.000 0.831 292 E CB 1.637 31.389 29.700 0.086 0.000 1.272 292 E HN 0.546 nan 8.360 nan 0.000 0.443 293 R N 0.722 121.260 120.500 0.064 0.000 2.560 293 R HA 0.344 4.684 4.340 -0.000 0.000 0.270 293 R C -0.827 175.495 176.300 0.035 0.000 1.074 293 R CA -0.126 55.987 56.100 0.022 0.000 1.140 293 R CB 1.072 31.377 30.300 0.009 0.000 1.073 293 R HN 0.709 nan 8.270 nan 0.000 0.527 294 E N 2.185 122.373 120.200 -0.019 0.000 2.343 294 E HA 0.074 4.424 4.350 -0.000 0.000 0.288 294 E C -1.616 174.947 176.600 -0.063 0.000 0.907 294 E CA -0.482 55.919 56.400 0.001 0.000 0.792 294 E CB 1.335 31.103 29.700 0.114 0.000 1.275 294 E HN 0.591 nan 8.360 nan 0.000 0.402 295 Q N 3.873 123.640 119.800 -0.055 0.000 2.288 295 Q HA 0.372 4.712 4.340 -0.000 0.000 0.258 295 Q C -0.421 175.510 176.000 -0.115 0.000 0.957 295 Q CA -0.086 55.670 55.803 -0.079 0.000 0.919 295 Q CB 1.424 30.122 28.738 -0.067 0.000 1.185 295 Q HN 0.454 nan 8.270 nan 0.000 0.408 296 L N 3.557 124.690 121.223 -0.150 0.000 2.313 296 L HA 0.528 4.868 4.340 -0.000 0.000 0.283 296 L C -0.268 176.344 176.870 -0.429 0.000 1.013 296 L CA -0.580 54.082 54.840 -0.297 0.000 0.816 296 L CB 1.504 43.448 42.059 -0.192 0.000 1.236 296 L HN 0.509 nan 8.230 nan 0.000 0.419 297 R N 3.610 123.750 120.500 -0.599 0.000 2.494 297 R HA 0.592 4.932 4.340 -0.000 0.000 0.305 297 R C -1.576 174.307 176.300 -0.696 0.000 0.959 297 R CA -0.493 55.329 56.100 -0.464 0.000 0.864 297 R CB 1.825 31.996 30.300 -0.215 0.000 1.159 297 R HN 0.299 nan 8.270 nan 0.000 0.446 298 F N 1.761 121.726 119.950 0.025 0.000 2.771 298 F HA 0.339 4.866 4.527 -0.000 0.000 0.365 298 F C 1.087 176.898 175.800 0.019 0.000 1.169 298 F CA -0.305 57.712 58.000 0.028 0.000 1.093 298 F CB 1.655 40.677 39.000 0.037 0.000 1.363 298 F HN 0.883 nan 8.300 nan 0.000 0.496 299 G N 1.881 110.759 108.800 0.129 0.000 2.846 299 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.317 299 G C 1.250 176.180 174.900 0.050 0.000 1.210 299 G CA 0.782 45.930 45.100 0.080 0.000 0.972 299 G HN 0.693 nan 8.290 nan 0.000 0.567 300 S N 0.190 115.924 115.700 0.057 0.000 2.524 300 S HA 0.423 4.893 4.470 -0.000 0.000 0.215 300 S C 1.126 175.754 174.600 0.047 0.000 0.986 300 S CA 1.304 59.527 58.200 0.039 0.000 0.911 300 S CB -0.211 63.008 63.200 0.031 0.000 0.805 300 S HN 1.389 nan 8.310 nan 0.000 0.501 301 S N 2.601 118.353 115.700 0.086 0.000 2.455 301 S HA 0.301 4.771 4.470 -0.000 0.000 0.278 301 S C -0.468 174.179 174.600 0.079 0.000 1.216 301 S CA -0.451 57.814 58.200 0.108 0.000 1.055 301 S CB -0.241 63.078 63.200 0.199 0.000 0.939 301 S HN 0.396 nan 8.310 nan 0.000 0.494 302 N N 3.856 122.581 118.700 0.043 0.000 2.949 302 N HA 0.202 4.942 4.740 -0.000 0.000 0.243 302 N C -0.502 175.020 175.510 0.020 0.000 1.113 302 N CA -0.174 52.882 53.050 0.009 0.000 0.980 302 N CB 1.171 39.651 38.487 -0.011 0.000 1.256 302 N HN 0.726 nan 8.380 nan 0.000 0.508 303 T N -1.237 113.346 114.554 0.048 0.000 2.795 303 T HA 0.390 4.740 4.350 -0.000 0.000 0.282 303 T C 0.129 174.830 174.700 0.001 0.000 0.980 303 T CA -0.809 61.323 62.100 0.053 0.000 1.012 303 T CB 1.726 70.670 68.868 0.127 0.000 0.936 303 T HN 0.036 nan 8.240 nan 0.000 0.457 304 E N 2.148 122.335 120.200 -0.022 0.000 2.319 304 E HA 0.515 4.865 4.350 -0.000 0.000 0.268 304 E C -0.658 175.891 176.600 -0.086 0.000 1.050 304 E CA -0.660 55.706 56.400 -0.057 0.000 0.878 304 E CB 2.052 31.719 29.700 -0.056 0.000 1.066 304 E HN 0.526 nan 8.360 nan 0.000 0.406 305 V N 3.645 123.464 119.914 -0.158 0.000 2.623 305 V HA 0.392 4.512 4.120 -0.000 0.000 0.304 305 V C -0.282 175.620 176.094 -0.319 0.000 1.054 305 V CA -0.627 61.495 62.300 -0.297 0.000 0.882 305 V CB 1.671 33.183 31.823 -0.518 0.000 1.002 305 V HN 0.476 nan 8.190 nan 0.000 0.424 306 I N 4.136 124.549 120.570 -0.262 0.000 2.406 306 I HA 0.500 4.670 4.170 -0.000 0.000 0.290 306 I C -0.473 175.524 176.117 -0.199 0.000 0.999 306 I CA -0.584 60.616 61.300 -0.166 0.000 1.124 306 I CB 1.534 39.520 38.000 -0.023 0.000 1.289 306 I HN 0.643 nan 8.210 nan 0.000 0.441 307 H N 4.446 123.535 119.070 0.032 0.000 2.472 307 H HA 0.432 4.988 4.556 -0.000 0.000 0.335 307 H C -0.179 175.172 175.328 0.038 0.000 1.136 307 H CA -0.472 55.632 56.048 0.093 0.000 1.264 307 H CB 1.050 30.872 29.762 0.100 0.000 1.486 307 H HN 0.417 nan 8.280 nan 0.000 0.517 308 N N 2.239 121.085 118.700 0.244 0.000 2.793 308 N HA 0.093 4.833 4.740 -0.000 0.000 0.251 308 N C -2.037 173.661 175.510 0.315 0.000 1.308 308 N CA -0.579 52.562 53.050 0.152 0.000 0.781 308 N CB 0.265 38.826 38.487 0.124 0.000 1.439 308 N HN 0.622 nan 8.380 nan 0.000 0.562 309 Y N -0.684 119.631 120.300 0.026 0.000 2.713 309 Y HA 0.663 5.213 4.550 -0.000 0.000 0.335 309 Y C 0.606 176.337 175.900 -0.281 0.000 1.222 309 Y CA -0.648 57.444 58.100 -0.014 0.000 1.061 309 Y CB 0.788 39.307 38.460 0.099 0.000 1.314 309 Y HN 0.306 nan 8.280 nan 0.000 0.453 310 G N 0.789 109.632 108.800 0.071 0.000 2.130 310 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 310 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 310 G C -0.166 174.604 174.900 -0.217 0.000 0.999 310 G CA 0.260 45.338 45.100 -0.037 0.000 0.686 310 G HN 1.097 nan 8.290 nan 0.000 0.515 311 H N 0.345 119.344 119.070 -0.119 0.000 2.562 311 H HA 0.394 4.949 4.556 -0.000 0.000 0.272 311 H C 2.231 177.166 175.328 -0.654 0.000 1.019 311 H CA 1.404 57.170 56.048 -0.470 0.000 1.160 311 H CB -0.014 29.514 29.762 -0.390 0.000 1.334 311 H HN 1.277 nan 8.280 nan 0.000 0.611 312 G N 0.495 109.239 108.800 -0.093 0.000 2.594 312 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.297 312 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.297 312 G C 1.313 176.236 174.900 0.039 0.000 1.273 312 G CA 0.108 45.271 45.100 0.104 0.000 0.974 312 G HN 0.577 nan 8.290 nan 0.000 0.552 313 G N -0.591 108.340 108.800 0.218 0.000 3.379 313 G HA2 0.464 4.424 3.960 -0.000 0.000 0.253 313 G HA3 0.464 4.424 3.960 -0.000 0.000 0.253 313 G C 0.492 175.449 174.900 0.094 0.000 1.262 313 G CA 1.280 46.409 45.100 0.048 0.000 0.959 313 G HN 1.494 nan 8.290 nan 0.000 0.524 314 Y N -3.644 116.643 120.300 -0.021 0.000 2.742 314 Y HA 0.439 4.988 4.550 -0.000 0.000 0.248 314 Y C 1.455 177.366 175.900 0.018 0.000 1.132 314 Y CA -1.306 56.747 58.100 -0.079 0.000 1.142 314 Y CB -0.201 38.193 38.460 -0.112 0.000 1.222 314 Y HN -0.069 nan 8.280 nan 0.000 0.575 315 G N 1.852 110.563 108.800 -0.148 0.000 2.459 315 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 315 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 315 G C 1.406 176.307 174.900 0.001 0.000 1.183 315 G CA 1.569 46.587 45.100 -0.137 0.000 0.776 315 G HN 0.446 nan 8.290 nan 0.000 0.552 316 L N 0.288 121.528 121.223 0.027 0.000 2.017 316 L HA -0.106 4.233 4.340 -0.000 0.000 0.208 316 L C 3.207 180.239 176.870 0.271 0.000 1.073 316 L CA 1.657 56.560 54.840 0.105 0.000 0.745 316 L CB -0.846 41.227 42.059 0.023 0.000 0.894 316 L HN 0.176 nan 8.230 nan 0.000 0.432 317 T N -0.513 114.087 114.554 0.077 0.000 2.822 317 T HA -0.206 4.144 4.350 -0.000 0.000 0.270 317 T C 1.625 176.380 174.700 0.092 0.000 1.064 317 T CA 1.490 63.517 62.100 -0.122 0.000 1.131 317 T CB -0.026 68.537 68.868 -0.507 0.000 0.858 317 T HN 0.302 nan 8.240 nan 0.000 0.483 318 I N 0.287 120.996 120.570 0.232 0.000 4.338 318 I HA 0.079 4.249 4.170 -0.000 0.000 0.329 318 I C 2.185 178.416 176.117 0.191 0.000 1.378 318 I CA -0.152 61.331 61.300 0.305 0.000 1.170 318 I CB 0.133 38.390 38.000 0.427 0.000 1.206 318 I HN 0.319 nan 8.210 nan 0.000 0.432 319 H N 0.763 119.893 119.070 0.100 0.000 2.325 319 H HA -0.348 4.208 4.556 -0.000 0.000 0.293 319 H C 1.849 177.217 175.328 0.067 0.000 1.106 319 H CA 2.244 58.308 56.048 0.027 0.000 1.247 319 H CB -1.207 28.631 29.762 0.128 0.000 1.359 319 H HN 0.608 nan 8.280 nan 0.000 0.488 320 W N 2.916 123.763 121.300 -0.754 0.000 2.363 320 W HA -0.107 4.553 4.660 -0.000 0.000 0.296 320 W C 2.603 178.951 176.519 -0.286 0.000 1.212 320 W CA 1.662 58.670 57.345 -0.562 0.000 1.260 320 W CB -0.408 28.641 29.460 -0.685 0.000 1.131 320 W HN 0.410 nan 8.180 nan 0.000 0.530 321 G N 0.516 109.268 108.800 -0.080 0.000 2.480 321 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.216 321 G C 1.507 176.020 174.900 -0.644 0.000 1.200 321 G CA 1.726 46.755 45.100 -0.118 0.000 0.782 321 G HN 0.319 nan 8.290 nan 0.000 0.554 322 C N 1.155 119.960 119.300 -0.825 0.000 2.401 322 C HA 0.035 4.495 4.460 -0.000 0.000 0.276 322 C C 3.555 178.208 174.990 -0.562 0.000 1.233 322 C CA 0.958 59.434 59.018 -0.904 0.000 1.753 322 C CB -1.219 26.221 27.740 -0.501 0.000 2.029 322 C HN 0.586 nan 8.230 nan 0.000 0.478 323 A N 0.433 122.947 122.820 -0.510 0.000 1.883 323 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 323 A C 2.148 179.398 177.584 -0.558 0.000 1.186 323 A CA 1.647 53.367 52.037 -0.528 0.000 0.624 323 A CB -0.667 17.915 19.000 -0.696 0.000 0.822 323 A HN 0.628 nan 8.150 nan 0.000 0.444 324 L N -1.001 119.830 121.223 -0.652 0.000 2.012 324 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 324 L C 2.706 179.435 176.870 -0.235 0.000 1.073 324 L CA 1.862 56.437 54.840 -0.443 0.000 0.748 324 L CB -0.558 41.310 42.059 -0.317 0.000 0.891 324 L HN 0.484 nan 8.230 nan 0.000 0.431 325 E N 0.333 120.390 120.200 -0.238 0.000 2.038 325 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 325 E C 2.103 178.661 176.600 -0.071 0.000 1.000 325 E CA 1.633 57.973 56.400 -0.100 0.000 0.803 325 E CB -0.325 29.267 29.700 -0.179 0.000 0.750 325 E HN 0.168 nan 8.360 nan 0.000 0.448 326 V N 0.901 120.732 119.914 -0.139 0.000 2.392 326 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 326 V C 2.337 178.440 176.094 0.015 0.000 1.059 326 V CA 1.845 64.110 62.300 -0.058 0.000 1.051 326 V CB -1.038 30.726 31.823 -0.100 0.000 0.658 326 V HN 0.478 nan 8.190 nan 0.000 0.455 327 A N -0.005 122.776 122.820 -0.065 0.000 1.865 327 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 327 A C 2.334 180.038 177.584 0.201 0.000 1.191 327 A CA 2.403 54.436 52.037 -0.006 0.000 0.623 327 A CB -0.581 18.299 19.000 -0.201 0.000 0.826 327 A HN 0.560 nan 8.150 nan 0.000 0.444 328 K N -0.131 120.338 120.400 0.116 0.000 2.020 328 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 328 K C 1.958 178.652 176.600 0.157 0.000 1.050 328 K CA 1.951 58.328 56.287 0.150 0.000 0.929 328 K CB -0.469 32.093 32.500 0.103 0.000 0.714 328 K HN 0.489 nan 8.250 nan 0.000 0.443 329 L N -0.029 121.270 121.223 0.126 0.000 2.012 329 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 329 L C 2.598 179.545 176.870 0.128 0.000 1.073 329 L CA 1.472 56.373 54.840 0.101 0.000 0.748 329 L CB -0.753 41.355 42.059 0.081 0.000 0.891 329 L HN 0.227 nan 8.230 nan 0.000 0.431 330 F N 1.371 121.362 119.950 0.068 0.000 2.236 330 F HA -0.157 4.370 4.527 -0.000 0.000 0.302 330 F C 2.087 177.930 175.800 0.071 0.000 1.073 330 F CA 1.315 59.368 58.000 0.089 0.000 1.336 330 F CB -0.392 38.709 39.000 0.169 0.000 1.040 330 F HN -0.022 nan 8.300 nan 0.000 0.507 331 G N 0.284 109.210 108.800 0.212 0.000 2.414 331 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 331 G C 1.721 176.520 174.900 -0.169 0.000 1.188 331 G CA 0.689 45.768 45.100 -0.035 0.000 0.783 331 G HN 0.327 nan 8.290 nan 0.000 0.537 332 K N 0.008 120.367 120.400 -0.069 0.000 2.074 332 K HA -0.076 4.244 4.320 -0.000 0.000 0.209 332 K C 2.548 179.059 176.600 -0.149 0.000 1.048 332 K CA 1.165 57.402 56.287 -0.083 0.000 0.926 332 K CB -0.463 32.017 32.500 -0.033 0.000 0.713 332 K HN 0.194 nan 8.250 nan 0.000 0.444 333 V N 2.018 121.812 119.914 -0.201 0.000 2.287 333 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 333 V C 2.266 178.161 176.094 -0.331 0.000 1.053 333 V CA 1.645 63.793 62.300 -0.253 0.000 1.027 333 V CB -0.356 31.285 31.823 -0.303 0.000 0.646 333 V HN 0.305 nan 8.190 nan 0.000 0.447 334 L N 0.258 121.180 121.223 -0.501 0.000 2.083 334 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 334 L C 2.722 179.435 176.870 -0.262 0.000 1.083 334 L CA 2.221 56.797 54.840 -0.439 0.000 0.752 334 L CB -0.796 40.931 42.059 -0.553 0.000 0.899 334 L HN 0.606 nan 8.230 nan 0.000 0.433 335 E N 0.437 120.509 120.200 -0.213 0.000 2.110 335 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 335 E C 1.644 178.177 176.600 -0.110 0.000 0.988 335 E CA 1.331 57.648 56.400 -0.138 0.000 0.804 335 E CB -0.349 29.291 29.700 -0.100 0.000 0.745 335 E HN 0.546 nan 8.360 nan 0.000 0.458 336 E N 0.746 120.878 120.200 -0.113 0.000 2.265 336 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 336 E C 2.086 178.634 176.600 -0.088 0.000 0.996 336 E CA 0.764 57.111 56.400 -0.089 0.000 0.832 336 E CB -0.179 29.470 29.700 -0.086 0.000 0.756 336 E HN 0.272 nan 8.360 nan 0.000 0.491 337 R N 0.899 121.332 120.500 -0.112 0.000 2.317 337 R HA -0.016 4.324 4.340 -0.000 0.000 0.208 337 R C -0.074 176.174 176.300 -0.086 0.000 0.914 337 R CA 0.267 56.308 56.100 -0.098 0.000 1.060 337 R CB 0.117 30.345 30.300 -0.120 0.000 1.015 337 R HN -0.013 nan 8.270 nan 0.000 0.498 338 N N 0.666 119.314 118.700 -0.087 0.000 2.741 338 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 338 N C -0.569 174.893 175.510 -0.080 0.000 1.115 338 N CA 1.458 54.464 53.050 -0.072 0.000 0.724 338 N CB -1.426 37.029 38.487 -0.054 0.000 1.090 338 N HN 0.385 nan 8.380 nan 0.000 0.558 339 L N 0.000 121.158 121.223 -0.109 0.000 2.949 339 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 339 L CA 0.000 54.772 54.840 -0.114 0.000 0.813 339 L CB 0.000 42.003 42.059 -0.093 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502