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 2ehj_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKIVEVKHPL VKHKLGLMRE QDISTKRFRE LASEVGSLLT YEATADLETE DATA SEQUENCE KVTIEGWNGP VEIDQIKGKK ITVVPILRAG LGMMDGVLEN VPSARISVVG DATA SEQUENCE MYRNEETLEP VPYFQKLVSN IDERMALIVD PMLATGGSVI ATIDLLKKAG DATA SEQUENCE CSSIKVLVLV AAPEGIAALE KAHPDVELYT ASIDQGLNEH GYIIPGLGDA DATA SEQUENCE GDKIFGTK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.576 176.600 -0.041 0.000 0.988 1 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 1 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 2 K N 2.602 122.969 120.400 -0.056 0.000 2.338 2 K HA 0.303 4.623 4.320 0.000 0.000 0.290 2 K C -1.024 175.482 176.600 -0.157 0.000 1.069 2 K CA 0.176 56.404 56.287 -0.099 0.000 0.941 2 K CB 0.177 32.616 32.500 -0.101 0.000 1.023 2 K HN 0.182 nan 8.250 nan 0.000 0.477 3 I N 5.104 125.581 120.570 -0.155 0.000 2.468 3 I HA 0.248 4.418 4.170 0.000 0.000 0.285 3 I C -1.097 174.912 176.117 -0.180 0.000 1.039 3 I CA -1.199 60.000 61.300 -0.168 0.000 1.074 3 I CB 2.048 39.996 38.000 -0.086 0.000 1.228 3 I HN 0.174 nan 8.210 nan 0.000 0.436 4 V N 5.458 125.209 119.914 -0.272 0.000 2.378 4 V HA 0.272 4.392 4.120 0.000 0.000 0.288 4 V C 0.021 176.094 176.094 -0.035 0.000 1.016 4 V CA -0.577 61.628 62.300 -0.159 0.000 0.840 4 V CB 1.768 33.468 31.823 -0.206 0.000 0.994 4 V HN 0.744 nan 8.190 nan 0.000 0.431 5 E N 4.530 124.735 120.200 0.009 0.000 1.993 5 E HA 0.330 4.680 4.350 0.000 0.000 0.271 5 E C -0.679 175.964 176.600 0.073 0.000 1.008 5 E CA -0.601 55.824 56.400 0.042 0.000 0.814 5 E CB 1.254 30.972 29.700 0.029 0.000 1.098 5 E HN 0.561 nan 8.360 nan 0.000 0.407 6 V N 5.932 125.910 119.914 0.107 0.000 2.441 6 V HA -0.104 4.016 4.120 0.000 0.000 0.279 6 V C 0.610 176.772 176.094 0.113 0.000 0.990 6 V CA 0.461 62.837 62.300 0.126 0.000 1.116 6 V CB -0.636 31.268 31.823 0.134 0.000 0.977 6 V HN 0.588 nan 8.190 nan 0.000 0.470 7 K N 3.070 123.535 120.400 0.109 0.000 2.675 7 K HA 0.208 4.528 4.320 0.000 0.000 0.213 7 K C 0.133 176.798 176.600 0.107 0.000 1.074 7 K CA -0.356 55.986 56.287 0.091 0.000 1.172 7 K CB -0.323 32.212 32.500 0.058 0.000 0.927 7 K HN 0.725 nan 8.250 nan 0.000 0.471 8 H N 1.653 120.748 119.070 0.041 0.000 2.790 8 H HA 0.079 4.635 4.556 0.000 0.000 0.358 8 H C -1.314 174.030 175.328 0.027 0.000 1.103 8 H CA -1.164 54.901 56.048 0.030 0.000 1.426 8 H CB 1.077 30.854 29.762 0.025 0.000 1.424 8 H HN -0.002 nan 8.280 nan 0.000 0.599 9 P HA -0.178 nan 4.420 nan 0.000 0.218 9 P C 1.239 178.611 177.300 0.121 0.000 1.149 9 P CA 0.832 63.896 63.100 -0.060 0.000 0.817 9 P CB 0.358 31.953 31.700 -0.175 0.000 0.785 10 L N -0.927 120.499 121.223 0.338 0.000 2.313 10 L HA -0.040 4.300 4.340 0.000 0.000 0.214 10 L C 2.624 179.602 176.870 0.181 0.000 1.119 10 L CA 1.100 56.076 54.840 0.227 0.000 0.809 10 L CB -1.121 41.049 42.059 0.185 0.000 0.933 10 L HN -0.189 nan 8.230 nan 0.000 0.449 11 V N -1.035 118.999 119.914 0.200 0.000 2.346 11 V HA -0.206 3.914 4.120 0.000 0.000 0.244 11 V C 2.353 178.509 176.094 0.103 0.000 1.037 11 V CA 1.297 63.663 62.300 0.111 0.000 1.029 11 V CB -0.417 31.468 31.823 0.103 0.000 0.663 11 V HN 0.377 nan 8.190 nan 0.000 0.454 12 K N -0.638 119.831 120.400 0.115 0.000 2.057 12 K HA -0.206 4.114 4.320 0.000 0.000 0.207 12 K C 2.301 178.952 176.600 0.084 0.000 1.049 12 K CA 1.553 57.889 56.287 0.082 0.000 0.931 12 K CB -0.352 32.190 32.500 0.071 0.000 0.714 12 K HN 0.517 nan 8.250 nan 0.000 0.440 13 H N 1.790 120.877 119.070 0.027 0.000 2.326 13 H HA -0.035 4.521 4.556 0.000 0.000 0.301 13 H C 1.584 176.917 175.328 0.008 0.000 1.081 13 H CA 1.674 57.732 56.048 0.017 0.000 1.334 13 H CB 0.321 30.093 29.762 0.017 0.000 1.385 13 H HN 0.060 nan 8.280 nan 0.000 0.504 14 K N 0.067 120.605 120.400 0.230 0.000 2.097 14 K HA -0.102 4.218 4.320 0.000 0.000 0.205 14 K C 2.346 178.950 176.600 0.008 0.000 1.050 14 K CA 0.930 57.293 56.287 0.126 0.000 0.938 14 K CB -0.037 32.511 32.500 0.081 0.000 0.718 14 K HN 0.113 nan 8.250 nan 0.000 0.442 15 L N 0.893 122.122 121.223 0.010 0.000 2.046 15 L HA -0.069 4.271 4.340 0.000 0.000 0.208 15 L C 2.140 178.997 176.870 -0.022 0.000 1.077 15 L CA 1.986 56.820 54.840 -0.011 0.000 0.747 15 L CB -0.945 41.121 42.059 0.012 0.000 0.896 15 L HN 0.174 nan 8.230 nan 0.000 0.432 16 G N -0.275 108.498 108.800 -0.045 0.000 2.440 16 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 16 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 16 G C 1.591 176.448 174.900 -0.072 0.000 1.154 16 G CA 1.199 46.258 45.100 -0.068 0.000 0.767 16 G HN 0.456 nan 8.290 nan 0.000 0.552 17 L N -0.170 120.989 121.223 -0.107 0.000 2.131 17 L HA -0.032 4.308 4.340 0.000 0.000 0.210 17 L C 3.006 179.880 176.870 0.007 0.000 1.092 17 L CA 0.840 55.642 54.840 -0.064 0.000 0.759 17 L CB -0.314 41.712 42.059 -0.056 0.000 0.903 17 L HN 0.231 nan 8.230 nan 0.000 0.435 18 M N -0.992 118.610 119.600 0.003 0.000 2.374 18 M HA -0.107 4.373 4.480 0.000 0.000 0.264 18 M C 2.105 178.522 176.300 0.195 0.000 1.067 18 M CA 1.131 56.473 55.300 0.069 0.000 1.103 18 M CB -0.220 32.322 32.600 -0.097 0.000 1.402 18 M HN 0.199 nan 8.290 nan 0.000 0.444 19 R N 0.239 120.798 120.500 0.098 0.000 2.148 19 R HA 0.060 4.400 4.340 0.000 0.000 0.223 19 R C 0.455 176.795 176.300 0.066 0.000 1.088 19 R CA 0.447 56.599 56.100 0.087 0.000 0.985 19 R CB -0.441 29.886 30.300 0.044 0.000 0.880 19 R HN 0.328 nan 8.270 nan 0.000 0.451 20 E N 1.825 122.058 120.200 0.055 0.000 2.502 20 E HA -0.109 4.241 4.350 0.000 0.000 0.261 20 E C 0.932 177.552 176.600 0.032 0.000 0.974 20 E CA 0.300 56.720 56.400 0.034 0.000 0.936 20 E CB 0.709 30.426 29.700 0.029 0.000 0.926 20 E HN 0.178 nan 8.360 nan 0.000 0.459 21 Q N 2.111 121.914 119.800 0.004 0.000 2.084 21 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 21 Q C 0.789 176.776 176.000 -0.021 0.000 0.978 21 Q CA 1.717 57.508 55.803 -0.019 0.000 0.844 21 Q CB 0.223 28.949 28.738 -0.021 0.000 0.898 21 Q HN 0.446 nan 8.270 nan 0.000 0.426 22 D N 0.715 121.112 120.400 -0.005 0.000 2.092 22 D HA -0.136 4.504 4.640 0.000 0.000 0.193 22 D C 0.739 177.042 176.300 0.004 0.000 0.994 22 D CA 0.494 54.492 54.000 -0.003 0.000 0.828 22 D CB -0.457 40.345 40.800 0.004 0.000 0.963 22 D HN 0.267 nan 8.370 nan 0.000 0.450 23 I N 1.649 122.235 120.570 0.028 0.000 3.275 23 I HA -0.213 3.957 4.170 0.000 0.000 0.345 23 I C 0.526 176.668 176.117 0.042 0.000 1.202 23 I CA 0.201 61.539 61.300 0.063 0.000 1.483 23 I CB 0.325 38.411 38.000 0.143 0.000 1.293 23 I HN 0.040 nan 8.210 nan 0.000 0.508 24 S N 4.027 119.757 115.700 0.050 0.000 2.617 24 S HA 0.171 4.641 4.470 0.000 0.000 0.269 24 S C 1.094 175.730 174.600 0.060 0.000 1.292 24 S CA -0.221 57.998 58.200 0.032 0.000 1.010 24 S CB 1.674 64.889 63.200 0.025 0.000 0.944 24 S HN 0.735 nan 8.310 nan 0.000 0.536 25 T N 1.141 115.708 114.554 0.023 0.000 2.737 25 T HA -0.164 4.186 4.350 0.000 0.000 0.269 25 T C 1.701 176.442 174.700 0.068 0.000 1.040 25 T CA 1.963 64.084 62.100 0.034 0.000 1.142 25 T CB -0.452 68.416 68.868 0.000 0.000 0.861 25 T HN 0.771 nan 8.240 nan 0.000 0.456 26 K N 0.360 120.787 120.400 0.044 0.000 2.001 26 K HA -0.068 4.252 4.320 0.000 0.000 0.208 26 K C 2.563 179.189 176.600 0.044 0.000 1.048 26 K CA 0.940 57.246 56.287 0.031 0.000 0.932 26 K CB -0.060 32.451 32.500 0.018 0.000 0.715 26 K HN -0.007 nan 8.250 nan 0.000 0.437 27 R N 0.052 120.589 120.500 0.062 0.000 2.090 27 R HA -0.082 4.258 4.340 0.000 0.000 0.228 27 R C 2.175 178.517 176.300 0.070 0.000 1.110 27 R CA 1.053 57.186 56.100 0.054 0.000 0.973 27 R CB -0.554 29.779 30.300 0.055 0.000 0.869 27 R HN 0.279 nan 8.270 nan 0.000 0.440 28 F N 1.289 121.224 119.950 -0.024 0.000 2.171 28 F HA -0.160 4.367 4.527 0.000 0.000 0.300 28 F C 2.554 178.332 175.800 -0.036 0.000 1.090 28 F CA 1.600 59.585 58.000 -0.025 0.000 1.293 28 F CB -0.098 38.887 39.000 -0.025 0.000 1.013 28 F HN -0.080 nan 8.300 nan 0.000 0.486 29 R N 0.288 120.843 120.500 0.092 0.000 2.092 29 R HA -0.137 4.203 4.340 0.000 0.000 0.231 29 R C 2.134 178.383 176.300 -0.085 0.000 1.119 29 R CA 1.796 57.885 56.100 -0.017 0.000 0.970 29 R CB -0.197 30.093 30.300 -0.017 0.000 0.864 29 R HN 0.381 nan 8.270 nan 0.000 0.440 30 E N 0.204 120.366 120.200 -0.063 0.000 2.047 30 E HA -0.180 4.170 4.350 0.000 0.000 0.191 30 E C 1.992 178.535 176.600 -0.095 0.000 0.987 30 E CA 1.213 57.575 56.400 -0.063 0.000 0.799 30 E CB -0.062 29.616 29.700 -0.036 0.000 0.752 30 E HN 0.313 nan 8.360 nan 0.000 0.449 31 L N 0.678 121.820 121.223 -0.134 0.000 2.131 31 L HA -0.169 4.171 4.340 0.000 0.000 0.210 31 L C 2.524 179.268 176.870 -0.209 0.000 1.092 31 L CA 0.781 55.524 54.840 -0.162 0.000 0.759 31 L CB -0.429 41.512 42.059 -0.196 0.000 0.903 31 L HN 0.157 nan 8.230 nan 0.000 0.435 32 A N -0.736 121.916 122.820 -0.281 0.000 1.902 32 A HA -0.187 4.133 4.320 0.000 0.000 0.217 32 A C 2.525 180.032 177.584 -0.127 0.000 1.181 32 A CA 2.146 54.038 52.037 -0.241 0.000 0.623 32 A CB -0.520 18.338 19.000 -0.237 0.000 0.818 32 A HN 0.354 nan 8.150 nan 0.000 0.443 33 S N -0.650 114.989 115.700 -0.103 0.000 2.357 33 S HA -0.107 4.363 4.470 0.000 0.000 0.221 33 S C 1.865 176.427 174.600 -0.062 0.000 1.031 33 S CA 1.233 59.392 58.200 -0.067 0.000 0.982 33 S CB -0.281 62.886 63.200 -0.056 0.000 0.853 33 S HN 0.674 nan 8.310 nan 0.000 0.458 34 E N 0.666 120.825 120.200 -0.067 0.000 2.048 34 E HA -0.169 4.181 4.350 0.000 0.000 0.202 34 E C 2.095 178.659 176.600 -0.060 0.000 1.021 34 E CA 1.635 58.000 56.400 -0.060 0.000 0.825 34 E CB -0.330 29.337 29.700 -0.054 0.000 0.756 34 E HN 0.218 nan 8.360 nan 0.000 0.454 35 V N 0.675 120.552 119.914 -0.061 0.000 2.392 35 V HA -0.235 3.885 4.120 0.000 0.000 0.249 35 V C 2.285 178.355 176.094 -0.040 0.000 1.059 35 V CA 1.969 64.240 62.300 -0.048 0.000 1.051 35 V CB -0.985 30.808 31.823 -0.051 0.000 0.658 35 V HN 0.467 nan 8.190 nan 0.000 0.455 36 G N -0.703 108.070 108.800 -0.044 0.000 2.422 36 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 36 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 36 G C 1.803 176.685 174.900 -0.031 0.000 1.146 36 G CA 1.127 46.209 45.100 -0.031 0.000 0.769 36 G HN 0.527 nan 8.290 nan 0.000 0.547 37 S N 0.701 116.378 115.700 -0.038 0.000 2.343 37 S HA -0.058 4.412 4.470 0.000 0.000 0.219 37 S C 2.311 176.892 174.600 -0.032 0.000 1.033 37 S CA 1.090 59.269 58.200 -0.035 0.000 1.014 37 S CB -0.409 62.763 63.200 -0.047 0.000 0.915 37 S HN 0.322 nan 8.310 nan 0.000 0.435 38 L N 0.754 121.941 121.223 -0.059 0.000 2.081 38 L HA -0.153 4.187 4.340 0.000 0.000 0.212 38 L C 2.273 179.134 176.870 -0.016 0.000 1.080 38 L CA 0.804 55.598 54.840 -0.077 0.000 0.754 38 L CB -0.698 41.284 42.059 -0.128 0.000 0.893 38 L HN 0.253 nan 8.230 nan 0.000 0.433 39 L N -0.367 120.846 121.223 -0.016 0.000 2.141 39 L HA -0.142 4.198 4.340 0.000 0.000 0.209 39 L C 2.597 179.420 176.870 -0.077 0.000 1.094 39 L CA 1.829 56.661 54.840 -0.013 0.000 0.763 39 L CB -1.067 40.995 42.059 0.004 0.000 0.908 39 L HN 0.228 nan 8.230 nan 0.000 0.437 40 T N -2.189 112.331 114.554 -0.057 0.000 2.737 40 T HA -0.242 4.108 4.350 0.000 0.000 0.265 40 T C 1.747 176.400 174.700 -0.079 0.000 1.038 40 T CA 1.337 63.383 62.100 -0.090 0.000 1.144 40 T CB -0.535 68.306 68.868 -0.044 0.000 0.866 40 T HN 0.272 nan 8.240 nan 0.000 0.434 41 Y N 2.006 122.229 120.300 -0.128 0.000 2.102 41 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 41 Y C 2.482 178.309 175.900 -0.122 0.000 1.178 41 Y CA 1.939 59.974 58.100 -0.109 0.000 1.146 41 Y CB -0.221 38.181 38.460 -0.097 0.000 0.968 41 Y HN 0.141 nan 8.280 nan 0.000 0.504 42 E N -0.137 120.058 120.200 -0.008 0.000 2.028 42 E HA -0.140 4.210 4.350 0.000 0.000 0.191 42 E C 2.329 178.731 176.600 -0.329 0.000 0.988 42 E CA 1.417 57.769 56.400 -0.080 0.000 0.799 42 E CB -0.594 29.138 29.700 0.053 0.000 0.755 42 E HN 0.499 nan 8.360 nan 0.000 0.447 43 A N -0.200 122.216 122.820 -0.673 0.000 2.024 43 A HA -0.154 4.166 4.320 0.000 0.000 0.220 43 A C 2.118 179.440 177.584 -0.436 0.000 1.164 43 A CA 2.079 53.485 52.037 -1.051 0.000 0.643 43 A CB -0.814 17.604 19.000 -0.970 0.000 0.806 43 A HN 0.383 nan 8.150 nan 0.000 0.451 44 T N -3.945 110.429 114.554 -0.300 0.000 3.223 44 T HA 0.572 4.922 4.350 0.000 0.000 0.259 44 T C 1.239 175.816 174.700 -0.205 0.000 1.015 44 T CA 0.612 62.590 62.100 -0.202 0.000 0.908 44 T CB 0.366 69.137 68.868 -0.162 0.000 1.054 44 T HN 0.424 nan 8.240 nan 0.000 0.567 45 A N 2.752 125.440 122.820 -0.221 0.000 2.067 45 A HA -0.037 4.283 4.320 0.000 0.000 0.219 45 A C 2.115 179.630 177.584 -0.116 0.000 1.158 45 A CA 1.235 53.146 52.037 -0.210 0.000 0.661 45 A CB -0.371 18.521 19.000 -0.179 0.000 0.801 45 A HN 0.740 nan 8.150 nan 0.000 0.452 46 D N -0.181 120.175 120.400 -0.074 0.000 2.340 46 D HA 0.047 4.687 4.640 0.000 0.000 0.220 46 D C 0.502 176.778 176.300 -0.040 0.000 1.039 46 D CA -0.172 53.805 54.000 -0.039 0.000 0.866 46 D CB -0.494 40.303 40.800 -0.006 0.000 0.913 46 D HN 0.398 nan 8.370 nan 0.000 0.523 47 L N 1.493 122.682 121.223 -0.057 0.000 2.615 47 L HA -0.039 4.301 4.340 0.000 0.000 0.284 47 L C 1.043 177.893 176.870 -0.034 0.000 1.237 47 L CA 0.568 55.381 54.840 -0.045 0.000 0.905 47 L CB 0.189 42.216 42.059 -0.054 0.000 1.149 47 L HN 0.082 nan 8.230 nan 0.000 0.499 48 E N 2.041 122.227 120.200 -0.024 0.000 2.373 48 E HA 0.284 4.634 4.350 0.000 0.000 0.263 48 E C -0.741 175.849 176.600 -0.017 0.000 1.073 48 E CA -0.321 56.069 56.400 -0.017 0.000 0.894 48 E CB 1.095 30.787 29.700 -0.012 0.000 1.008 48 E HN 0.571 nan 8.360 nan 0.000 0.420 49 T N 2.176 116.722 114.554 -0.013 0.000 2.887 49 T HA 0.394 4.744 4.350 0.000 0.000 0.292 49 T C -1.241 173.455 174.700 -0.007 0.000 1.087 49 T CA -0.903 61.190 62.100 -0.011 0.000 1.009 49 T CB 1.435 70.296 68.868 -0.011 0.000 1.203 49 T HN 0.584 nan 8.240 nan 0.000 0.518 50 E N 0.265 120.462 120.200 -0.005 0.000 2.366 50 E HA 0.543 4.893 4.350 0.000 0.000 0.278 50 E C -1.402 175.198 176.600 -0.001 0.000 0.923 50 E CA -1.266 55.132 56.400 -0.003 0.000 0.761 50 E CB 1.437 31.135 29.700 -0.003 0.000 1.231 50 E HN 0.069 nan 8.360 nan 0.000 0.443 51 K N 1.185 121.584 120.400 -0.001 0.000 2.218 51 K HA 0.551 4.871 4.320 0.000 0.000 0.276 51 K C -0.569 176.031 176.600 0.000 0.000 1.022 51 K CA -0.648 55.640 56.287 0.000 0.000 0.946 51 K CB 1.738 34.238 32.500 0.000 0.000 1.000 51 K HN 0.429 nan 8.250 nan 0.000 0.468 52 V N 0.979 120.894 119.914 0.002 0.000 3.114 52 V HA 0.317 4.437 4.120 0.000 0.000 0.308 52 V C -0.615 175.480 176.094 0.001 0.000 1.168 52 V CA -0.865 61.435 62.300 0.001 0.000 1.015 52 V CB 2.591 34.416 31.823 0.002 0.000 1.050 52 V HN 0.745 nan 8.190 nan 0.000 0.433 53 T N 4.314 118.867 114.554 -0.001 0.000 2.842 53 T HA 0.633 4.983 4.350 0.000 0.000 0.308 53 T C -0.308 174.390 174.700 -0.003 0.000 1.041 53 T CA -0.104 61.994 62.100 -0.004 0.000 0.964 53 T CB 0.361 69.224 68.868 -0.008 0.000 0.972 53 T HN 0.550 nan 8.240 nan 0.000 0.460 54 I N -0.080 120.490 120.570 -0.000 0.000 3.474 54 I HA 0.848 5.018 4.170 0.000 0.000 0.294 54 I C 0.009 176.124 176.117 -0.004 0.000 1.185 54 I CA -1.393 59.908 61.300 0.002 0.000 1.003 54 I CB 0.764 38.771 38.000 0.011 0.000 1.327 54 I HN 0.165 nan 8.210 nan 0.000 0.541 55 E N 0.836 121.035 120.200 -0.001 0.000 2.081 55 E HA 0.558 4.908 4.350 0.000 0.000 0.281 55 E C -0.047 176.555 176.600 0.002 0.000 0.986 55 E CA -0.216 56.178 56.400 -0.010 0.000 0.796 55 E CB 0.530 30.226 29.700 -0.007 0.000 1.085 55 E HN 0.871 nan 8.360 nan 0.000 0.398 56 G N 3.475 112.262 108.800 -0.022 0.000 2.563 56 G HA2 0.013 3.973 3.960 0.000 0.000 0.283 56 G HA3 0.013 3.973 3.960 0.000 0.000 0.283 56 G C 0.666 175.563 174.900 -0.005 0.000 1.309 56 G CA -0.221 44.883 45.100 0.006 0.000 1.022 56 G HN 0.817 nan 8.290 nan 0.000 0.501 57 W N -0.707 120.593 121.300 0.000 0.000 2.465 57 W HA 0.021 4.681 4.660 0.000 0.000 0.268 57 W C 0.341 176.860 176.519 0.000 0.000 1.242 57 W CA 0.707 58.052 57.345 0.000 0.000 1.248 57 W CB -0.115 29.345 29.460 0.000 0.000 1.118 57 W HN 0.426 nan 8.180 nan 0.000 0.587 58 N N 0.516 118.536 118.700 -1.133 0.000 2.553 58 N HA 0.373 5.113 4.740 0.000 0.000 0.298 58 N C 0.117 175.303 175.510 -0.540 0.000 1.596 58 N CA 0.843 53.227 53.050 -1.111 0.000 0.910 58 N CB 0.503 37.879 38.487 -1.851 0.000 1.336 58 N HN 0.286 nan 8.380 nan 0.000 0.497 59 G N 0.491 109.098 108.800 -0.321 0.000 2.610 59 G HA2 -0.189 3.771 3.960 0.000 0.000 0.304 59 G HA3 -0.189 3.771 3.960 0.000 0.000 0.304 59 G C -2.744 172.070 174.900 -0.143 0.000 1.309 59 G CA -1.191 43.794 45.100 -0.191 0.000 0.906 59 G HN 0.137 nan 8.290 nan 0.000 0.521 60 P HA 0.389 nan 4.420 nan 0.000 0.264 60 P C -0.203 177.060 177.300 -0.062 0.000 1.179 60 P CA 0.077 63.139 63.100 -0.063 0.000 0.763 60 P CB 0.853 32.523 31.700 -0.050 0.000 0.806 61 V N 1.677 121.570 119.914 -0.035 0.000 2.891 61 V HA 0.250 4.370 4.120 0.000 0.000 0.304 61 V C -0.362 175.729 176.094 -0.004 0.000 1.171 61 V CA -0.713 61.576 62.300 -0.019 0.000 0.943 61 V CB 2.115 33.936 31.823 -0.003 0.000 1.037 61 V HN 0.489 nan 8.190 nan 0.000 0.427 62 E N 4.563 124.762 120.200 -0.000 0.000 2.146 62 E HA 0.670 5.020 4.350 0.000 0.000 0.282 62 E C -0.716 175.890 176.600 0.010 0.000 0.989 62 E CA -0.453 55.948 56.400 0.003 0.000 0.799 62 E CB 1.273 30.973 29.700 0.001 0.000 1.088 62 E HN 0.729 nan 8.360 nan 0.000 0.397 63 I N 0.380 120.957 120.570 0.011 0.000 3.237 63 I HA 0.587 4.757 4.170 0.000 0.000 0.308 63 I C -0.664 175.459 176.117 0.010 0.000 1.093 63 I CA -1.101 60.208 61.300 0.015 0.000 1.001 63 I CB 1.984 39.996 38.000 0.019 0.000 1.245 63 I HN 0.274 nan 8.210 nan 0.000 0.485 64 D N 1.775 122.181 120.400 0.010 0.000 2.198 64 D HA 0.437 5.077 4.640 0.000 0.000 0.247 64 D C -1.036 175.266 176.300 0.004 0.000 1.010 64 D CA -0.118 53.885 54.000 0.005 0.000 0.880 64 D CB 2.125 42.927 40.800 0.004 0.000 1.209 64 D HN 0.521 nan 8.370 nan 0.000 0.451 65 Q N 0.859 120.660 119.800 0.001 0.000 2.359 65 Q HA 0.438 4.778 4.340 0.000 0.000 0.274 65 Q C -0.384 175.613 176.000 -0.005 0.000 1.074 65 Q CA -0.762 55.041 55.803 -0.001 0.000 0.810 65 Q CB 2.829 31.568 28.738 0.000 0.000 1.342 65 Q HN 0.381 nan 8.270 nan 0.000 0.427 66 I N 2.326 122.891 120.570 -0.007 0.000 2.618 66 I HA 0.040 4.210 4.170 0.000 0.000 0.284 66 I C 0.441 176.552 176.117 -0.009 0.000 1.146 66 I CA 0.301 61.594 61.300 -0.012 0.000 1.425 66 I CB 0.393 38.384 38.000 -0.015 0.000 1.383 66 I HN 0.367 nan 8.210 nan 0.000 0.562 67 K N 4.620 125.014 120.400 -0.010 0.000 2.118 67 K HA 0.523 4.843 4.320 0.000 0.000 0.264 67 K C 0.296 176.891 176.600 -0.008 0.000 1.000 67 K CA 0.363 56.646 56.287 -0.008 0.000 0.929 67 K CB 1.045 33.541 32.500 -0.007 0.000 1.021 67 K HN 0.855 nan 8.250 nan 0.000 0.463 68 G N 1.933 110.729 108.800 -0.006 0.000 2.760 68 G HA2 -0.231 3.729 3.960 0.000 0.000 0.246 68 G HA3 -0.231 3.729 3.960 0.000 0.000 0.246 68 G C -1.142 173.754 174.900 -0.006 0.000 1.359 68 G CA -0.677 44.419 45.100 -0.006 0.000 0.861 68 G HN 0.613 nan 8.290 nan 0.000 0.541 69 K N 0.978 121.374 120.400 -0.006 0.000 2.401 69 K HA 0.152 4.472 4.320 0.000 0.000 0.278 69 K C 0.946 177.542 176.600 -0.007 0.000 1.018 69 K CA -0.077 56.207 56.287 -0.006 0.000 0.981 69 K CB 0.498 32.995 32.500 -0.005 0.000 0.933 69 K HN 0.487 nan 8.250 nan 0.000 0.477 70 K N 2.967 123.364 120.400 -0.006 0.000 2.586 70 K HA -0.102 4.218 4.320 0.000 0.000 0.280 70 K C 0.880 177.475 176.600 -0.008 0.000 0.972 70 K CA 0.266 56.549 56.287 -0.006 0.000 1.040 70 K CB -0.014 32.483 32.500 -0.004 0.000 0.870 70 K HN 0.529 nan 8.250 nan 0.000 0.497 71 I N -1.676 118.888 120.570 -0.011 0.000 3.211 71 I HA 0.209 4.379 4.170 0.000 0.000 0.297 71 I C 0.277 176.389 176.117 -0.009 0.000 1.095 71 I CA -0.296 60.997 61.300 -0.012 0.000 1.239 71 I CB 1.241 39.230 38.000 -0.018 0.000 1.455 71 I HN 0.397 nan 8.210 nan 0.000 0.630 72 T N 2.718 117.266 114.554 -0.009 0.000 2.881 72 T HA 0.530 4.880 4.350 0.000 0.000 0.290 72 T C -0.824 173.873 174.700 -0.005 0.000 1.000 72 T CA -0.513 61.584 62.100 -0.005 0.000 0.978 72 T CB 1.100 69.965 68.868 -0.006 0.000 0.997 72 T HN 0.483 nan 8.240 nan 0.000 0.443 73 V N 5.552 125.467 119.914 0.001 0.000 2.465 73 V HA 0.460 4.580 4.120 0.000 0.000 0.279 73 V C 0.058 176.159 176.094 0.011 0.000 1.045 73 V CA -0.601 61.702 62.300 0.004 0.000 0.938 73 V CB 1.505 33.332 31.823 0.007 0.000 0.986 73 V HN 0.756 nan 8.190 nan 0.000 0.467 74 V N 7.386 127.306 119.914 0.010 0.000 2.266 74 V HA 0.314 4.434 4.120 0.000 0.000 0.271 74 V C -2.188 173.920 176.094 0.023 0.000 1.032 74 V CA -1.528 60.780 62.300 0.012 0.000 0.806 74 V CB 1.246 33.066 31.823 -0.004 0.000 1.052 74 V HN 0.750 nan 8.190 nan 0.000 0.449 75 P HA 0.371 nan 4.420 nan 0.000 0.285 75 P C -0.338 176.996 177.300 0.057 0.000 1.259 75 P CA -0.238 62.895 63.100 0.055 0.000 0.794 75 P CB 1.630 33.372 31.700 0.071 0.000 0.940 76 I N 4.089 124.694 120.570 0.058 0.000 2.379 76 I HA 0.112 4.282 4.170 0.000 0.000 0.290 76 I C 1.279 177.448 176.117 0.086 0.000 1.063 76 I CA -0.704 60.624 61.300 0.047 0.000 1.351 76 I CB 0.227 38.253 38.000 0.043 0.000 1.410 76 I HN 0.206 nan 8.210 nan 0.000 0.505 77 L N 8.022 129.289 121.223 0.075 0.000 2.653 77 L HA -0.127 4.213 4.340 0.000 0.000 0.288 77 L C 1.294 178.276 176.870 0.187 0.000 1.243 77 L CA 0.948 55.871 54.840 0.138 0.000 0.906 77 L CB -0.047 42.105 42.059 0.154 0.000 1.154 77 L HN 0.861 nan 8.230 nan 0.000 0.498 78 R N 1.493 122.110 120.500 0.195 0.000 1.389 78 R HA -0.238 4.102 4.340 0.000 0.000 0.023 78 R C 1.379 178.033 176.300 0.589 0.000 0.958 78 R CA 1.378 57.595 56.100 0.196 0.000 1.955 78 R CB -1.747 28.551 30.300 -0.004 0.000 0.200 78 R HN 0.719 nan 8.270 nan 0.000 0.728 79 A N 0.961 124.045 122.820 0.439 0.000 1.903 79 A HA -0.135 4.185 4.320 0.000 0.000 0.219 79 A C 2.185 179.914 177.584 0.242 0.000 1.191 79 A CA 3.372 55.625 52.037 0.361 0.000 0.638 79 A CB -1.269 17.884 19.000 0.255 0.000 0.823 79 A HN 0.768 nan 8.150 nan 0.000 0.451 80 G N -0.257 108.661 108.800 0.197 0.000 2.469 80 G HA2 -0.237 3.723 3.960 0.000 0.000 0.220 80 G HA3 -0.237 3.723 3.960 0.000 0.000 0.220 80 G C 1.481 176.454 174.900 0.122 0.000 1.136 80 G CA 1.124 46.305 45.100 0.135 0.000 0.759 80 G HN 0.487 nan 8.290 nan 0.000 0.562 81 L N 0.814 122.141 121.223 0.174 0.000 2.265 81 L HA -0.004 4.336 4.340 0.000 0.000 0.215 81 L C 3.050 179.948 176.870 0.046 0.000 1.117 81 L CA 0.666 55.587 54.840 0.134 0.000 0.782 81 L CB -0.514 41.682 42.059 0.229 0.000 0.914 81 L HN 0.326 nan 8.230 nan 0.000 0.441 82 G N -0.253 108.558 108.800 0.018 0.000 2.470 82 G HA2 -0.203 3.758 3.960 0.000 0.000 0.220 82 G HA3 -0.203 3.758 3.960 0.000 0.000 0.220 82 G C 1.421 176.300 174.900 -0.036 0.000 1.121 82 G CA 0.417 45.484 45.100 -0.055 0.000 0.766 82 G HN 0.350 nan 8.290 nan 0.000 0.553 83 M N -0.087 119.511 119.600 -0.004 0.000 2.356 83 M HA 0.348 4.828 4.480 0.000 0.000 0.262 83 M C 1.852 178.149 176.300 -0.005 0.000 1.097 83 M CA -0.195 55.097 55.300 -0.013 0.000 0.991 83 M CB 0.518 33.117 32.600 -0.002 0.000 1.450 83 M HN 0.006 nan 8.290 nan 0.000 0.495 84 M N 0.344 119.947 119.600 0.005 0.000 2.156 84 M HA -0.155 4.325 4.480 0.000 0.000 0.264 84 M C 1.743 178.043 176.300 -0.001 0.000 1.067 84 M CA 1.589 56.895 55.300 0.009 0.000 1.131 84 M CB -0.985 31.630 32.600 0.024 0.000 1.368 84 M HN 0.304 nan 8.290 nan 0.000 0.416 85 D N 0.260 120.655 120.400 -0.008 0.000 2.133 85 D HA -0.166 4.474 4.640 0.000 0.000 0.192 85 D C 1.863 178.153 176.300 -0.016 0.000 1.001 85 D CA 1.951 55.943 54.000 -0.013 0.000 0.844 85 D CB -0.046 40.742 40.800 -0.021 0.000 0.944 85 D HN 0.422 nan 8.370 nan 0.000 0.447 86 G N 0.188 108.974 108.800 -0.023 0.000 2.403 86 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 86 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 86 G C 1.979 176.867 174.900 -0.020 0.000 1.154 86 G CA 0.770 45.854 45.100 -0.026 0.000 0.784 86 G HN 0.290 nan 8.290 nan 0.000 0.538 87 V N 1.077 120.982 119.914 -0.016 0.000 2.343 87 V HA -0.083 4.037 4.120 0.000 0.000 0.247 87 V C 2.756 178.844 176.094 -0.010 0.000 1.051 87 V CA 1.245 63.537 62.300 -0.014 0.000 1.036 87 V CB -0.350 31.467 31.823 -0.010 0.000 0.654 87 V HN 0.329 nan 8.190 nan 0.000 0.451 88 L N -0.449 120.771 121.223 -0.006 0.000 2.552 88 L HA -0.030 4.310 4.340 0.000 0.000 0.227 88 L C 2.359 179.226 176.870 -0.004 0.000 1.146 88 L CA 0.813 55.651 54.840 -0.003 0.000 0.858 88 L CB -0.459 41.601 42.059 0.002 0.000 0.969 88 L HN 0.398 nan 8.230 nan 0.000 0.451 89 E N 0.139 120.334 120.200 -0.007 0.000 2.358 89 E HA -0.112 4.238 4.350 0.000 0.000 0.195 89 E C 1.241 177.840 176.600 -0.003 0.000 1.010 89 E CA 0.514 56.909 56.400 -0.007 0.000 0.856 89 E CB 0.221 29.913 29.700 -0.014 0.000 0.795 89 E HN 0.510 nan 8.360 nan 0.000 0.504 90 N N -0.163 118.537 118.700 -0.001 0.000 2.368 90 N HA -0.061 4.679 4.740 0.000 0.000 0.178 90 N C 0.686 176.197 175.510 0.001 0.000 1.021 90 N CA 0.701 53.756 53.050 0.008 0.000 0.875 90 N CB 0.760 39.254 38.487 0.013 0.000 1.020 90 N HN -0.035 nan 8.380 nan 0.000 0.433 91 V N -0.404 119.507 119.914 -0.005 0.000 2.326 91 V HA 0.434 4.554 4.120 0.000 0.000 0.254 91 V C -2.031 174.061 176.094 -0.004 0.000 1.022 91 V CA -1.338 60.957 62.300 -0.007 0.000 1.074 91 V CB 1.109 32.924 31.823 -0.014 0.000 1.305 91 V HN -0.018 nan 8.190 nan 0.000 0.506 92 P HA -0.065 nan 4.420 nan 0.000 0.223 92 P C 1.160 178.462 177.300 0.002 0.000 1.144 92 P CA 1.096 64.197 63.100 0.001 0.000 0.783 92 P CB 0.414 32.115 31.700 0.001 0.000 0.771 93 S N -0.836 114.865 115.700 0.001 0.000 2.575 93 S HA 0.301 4.771 4.470 0.000 0.000 0.215 93 S C 1.172 175.773 174.600 0.001 0.000 0.966 93 S CA -0.196 58.005 58.200 0.002 0.000 0.911 93 S CB -0.274 62.927 63.200 0.001 0.000 0.780 93 S HN 0.249 nan 8.310 nan 0.000 0.514 94 A N 2.445 125.265 122.820 0.000 0.000 2.466 94 A HA 0.355 4.675 4.320 0.000 0.000 0.238 94 A C 0.349 177.936 177.584 0.004 0.000 1.074 94 A CA 0.002 52.039 52.037 -0.000 0.000 0.774 94 A CB 0.259 19.257 19.000 -0.003 0.000 1.015 94 A HN 0.182 nan 8.150 nan 0.000 0.498 95 R N 0.995 121.497 120.500 0.004 0.000 2.297 95 R HA 0.408 4.748 4.340 0.000 0.000 0.308 95 R C -0.687 175.620 176.300 0.012 0.000 1.029 95 R CA -0.388 55.718 56.100 0.008 0.000 0.929 95 R CB 0.351 30.654 30.300 0.005 0.000 1.046 95 R HN 0.634 nan 8.270 nan 0.000 0.461 96 I N 1.633 122.215 120.570 0.021 0.000 2.325 96 I HA 0.135 4.305 4.170 0.000 0.000 0.291 96 I C 0.045 176.183 176.117 0.035 0.000 1.019 96 I CA 0.016 61.333 61.300 0.029 0.000 1.302 96 I CB 1.156 39.178 38.000 0.038 0.000 1.401 96 I HN 0.306 nan 8.210 nan 0.000 0.485 97 S N 6.140 121.858 115.700 0.029 0.000 2.532 97 S HA 0.338 4.808 4.470 0.000 0.000 0.318 97 S C -0.103 174.523 174.600 0.044 0.000 1.083 97 S CA -0.758 57.458 58.200 0.027 0.000 1.131 97 S CB 1.069 64.269 63.200 -0.000 0.000 0.973 97 S HN 0.461 nan 8.310 nan 0.000 0.468 98 V N 1.978 121.947 119.914 0.092 0.000 2.583 98 V HA 0.751 4.871 4.120 0.000 0.000 0.287 98 V C -0.234 175.926 176.094 0.109 0.000 1.051 98 V CA -0.417 61.962 62.300 0.132 0.000 1.010 98 V CB 1.131 33.089 31.823 0.225 0.000 0.988 98 V HN 0.458 nan 8.190 nan 0.000 0.478 99 V N 4.543 124.493 119.914 0.061 0.000 2.488 99 V HA 0.757 4.877 4.120 0.000 0.000 0.293 99 V C 0.592 176.640 176.094 -0.076 0.000 1.027 99 V CA 0.211 62.496 62.300 -0.025 0.000 0.862 99 V CB 1.538 33.324 31.823 -0.062 0.000 1.008 99 V HN 1.304 nan 8.190 nan 0.000 0.428 100 G N 5.580 114.256 108.800 -0.207 0.000 2.379 100 G HA2 0.841 4.801 3.960 0.000 0.000 0.327 100 G HA3 0.841 4.801 3.960 0.000 0.000 0.327 100 G C -0.788 173.435 174.900 -1.128 0.000 1.145 100 G CA -0.594 44.116 45.100 -0.650 0.000 0.905 100 G HN 0.830 nan 8.290 nan 0.000 0.466 101 M N 1.271 120.466 119.600 -0.676 0.000 2.523 101 M HA 0.575 5.055 4.480 0.000 0.000 0.287 101 M C -1.923 174.448 176.300 0.118 0.000 1.160 101 M CA -1.187 53.923 55.300 -0.316 0.000 0.902 101 M CB 1.897 34.360 32.600 -0.229 0.000 1.752 101 M HN 0.607 nan 8.290 nan 0.000 0.504 102 Y N -1.081 119.368 120.300 0.248 0.000 2.598 102 Y HA 0.842 5.392 4.550 0.000 0.000 0.340 102 Y C -0.948 175.019 175.900 0.110 0.000 1.038 102 Y CA -1.315 56.897 58.100 0.187 0.000 1.100 102 Y CB 1.230 39.803 38.460 0.188 0.000 1.281 102 Y HN 0.985 nan 8.280 nan 0.000 0.488 103 R N 1.918 122.627 120.500 0.349 0.000 2.404 103 R HA 0.233 4.573 4.340 0.000 0.000 0.291 103 R C -0.517 175.951 176.300 0.281 0.000 1.025 103 R CA -0.624 55.607 56.100 0.217 0.000 0.991 103 R CB 0.583 30.955 30.300 0.120 0.000 1.053 103 R HN 0.872 nan 8.270 nan 0.000 0.479 104 N N 3.439 122.253 118.700 0.191 0.000 2.399 104 N HA -0.056 4.684 4.740 0.000 0.000 0.259 104 N C 0.478 176.050 175.510 0.104 0.000 1.160 104 N CA 0.150 53.303 53.050 0.172 0.000 0.946 104 N CB 0.882 39.438 38.487 0.115 0.000 1.156 104 N HN 0.696 nan 8.380 nan 0.000 0.489 105 E N 2.309 122.572 120.200 0.105 0.000 2.273 105 E HA -0.212 4.138 4.350 0.000 0.000 0.198 105 E C 0.242 176.883 176.600 0.069 0.000 1.002 105 E CA 0.977 57.430 56.400 0.088 0.000 0.828 105 E CB 0.271 30.028 29.700 0.096 0.000 0.747 105 E HN 0.596 nan 8.360 nan 0.000 0.491 106 E N 0.862 121.099 120.200 0.062 0.000 2.035 106 E HA -0.066 4.284 4.350 0.000 0.000 0.191 106 E C 2.403 179.017 176.600 0.023 0.000 0.966 106 E CA 1.835 58.262 56.400 0.044 0.000 0.823 106 E CB -0.460 29.267 29.700 0.044 0.000 0.791 106 E HN 0.421 nan 8.360 nan 0.000 0.459 107 T N -0.724 113.846 114.554 0.027 0.000 3.085 107 T HA -0.019 4.331 4.350 0.000 0.000 0.263 107 T C 1.094 175.797 174.700 0.004 0.000 1.127 107 T CA 0.223 62.331 62.100 0.014 0.000 1.103 107 T CB 0.048 68.928 68.868 0.019 0.000 0.921 107 T HN 0.082 nan 8.240 nan 0.000 0.510 108 L N 0.270 121.498 121.223 0.008 0.000 4.291 108 L HA -0.133 4.207 4.340 0.000 0.000 0.413 108 L C 0.031 176.902 176.870 0.001 0.000 1.162 108 L CA 0.885 55.719 54.840 -0.010 0.000 0.961 108 L CB -1.932 40.106 42.059 -0.036 0.000 2.095 108 L HN 0.569 nan 8.230 nan 0.000 0.838 109 E N 0.451 120.661 120.200 0.016 0.000 2.281 109 E HA 0.566 4.916 4.350 0.000 0.000 0.262 109 E C -2.292 174.314 176.600 0.011 0.000 0.933 109 E CA -1.988 54.418 56.400 0.010 0.000 0.809 109 E CB 1.424 31.126 29.700 0.003 0.000 1.242 109 E HN -0.029 nan 8.360 nan 0.000 0.418 110 P HA 0.088 nan 4.420 nan 0.000 0.280 110 P C -0.680 176.552 177.300 -0.112 0.000 1.244 110 P CA -0.197 62.875 63.100 -0.046 0.000 0.784 110 P CB 0.844 32.521 31.700 -0.039 0.000 0.913 111 V N 5.917 125.680 119.914 -0.253 0.000 2.326 111 V HA 0.271 4.391 4.120 0.000 0.000 0.281 111 V C -2.184 173.687 176.094 -0.372 0.000 1.015 111 V CA -2.043 60.026 62.300 -0.386 0.000 0.823 111 V CB 1.350 32.701 31.823 -0.786 0.000 1.009 111 V HN 0.500 nan 8.190 nan 0.000 0.436 112 P HA 0.260 nan 4.420 nan 0.000 0.274 112 P C -0.544 176.731 177.300 -0.043 0.000 1.231 112 P CA 0.076 63.073 63.100 -0.172 0.000 0.790 112 P CB 0.367 31.993 31.700 -0.122 0.000 0.951 113 Y N -0.126 120.164 120.300 -0.016 0.000 2.795 113 Y HA 0.620 5.170 4.550 0.000 0.000 0.274 113 Y C -0.710 175.312 175.900 0.204 0.000 1.035 113 Y CA -0.835 57.306 58.100 0.068 0.000 1.252 113 Y CB 0.250 38.767 38.460 0.095 0.000 1.399 113 Y HN 0.210 nan 8.280 nan 0.000 0.579 114 F N 2.447 122.325 119.950 -0.121 0.000 2.767 114 F HA 0.486 5.013 4.527 0.000 0.000 0.317 114 F C -2.248 173.476 175.800 -0.126 0.000 1.119 114 F CA -0.791 57.181 58.000 -0.046 0.000 0.971 114 F CB 1.108 40.165 39.000 0.095 0.000 1.251 114 F HN 0.175 nan 8.300 nan 0.000 0.450 115 Q N 4.666 123.842 119.800 -1.040 0.000 2.403 115 Q HA 0.499 4.839 4.340 0.000 0.000 0.267 115 Q C -2.315 173.202 176.000 -0.805 0.000 0.991 115 Q CA -1.166 54.240 55.803 -0.661 0.000 0.906 115 Q CB 2.473 31.010 28.738 -0.334 0.000 1.422 115 Q HN 0.468 nan 8.270 nan 0.000 0.400 116 K N 4.042 124.198 120.400 -0.407 0.000 2.803 116 K HA 0.379 4.699 4.320 0.000 0.000 0.229 116 K C -1.469 175.088 176.600 -0.071 0.000 1.084 116 K CA -0.169 55.989 56.287 -0.216 0.000 1.063 116 K CB 0.721 33.192 32.500 -0.049 0.000 1.254 116 K HN 0.862 nan 8.250 nan 0.000 0.551 117 L N 2.125 123.298 121.223 -0.083 0.000 2.421 117 L HA 0.493 4.833 4.340 0.000 0.000 0.263 117 L C 0.916 177.770 176.870 -0.027 0.000 1.122 117 L CA -1.239 53.573 54.840 -0.046 0.000 0.804 117 L CB 0.692 42.718 42.059 -0.056 0.000 1.150 117 L HN 0.001 nan 8.230 nan 0.000 0.457 118 V N -0.027 119.877 119.914 -0.015 0.000 3.441 118 V HA 0.146 4.266 4.120 0.000 0.000 0.300 118 V C 0.611 176.696 176.094 -0.014 0.000 1.091 118 V CA -0.579 61.715 62.300 -0.008 0.000 1.099 118 V CB 1.186 33.006 31.823 -0.005 0.000 1.138 118 V HN 0.973 nan 8.190 nan 0.000 0.471 119 S N 0.015 115.709 115.700 -0.010 0.000 2.654 119 S HA 0.452 4.922 4.470 0.000 0.000 0.283 119 S C 0.040 174.633 174.600 -0.010 0.000 1.180 119 S CA -0.301 57.892 58.200 -0.012 0.000 1.021 119 S CB 0.536 63.731 63.200 -0.009 0.000 1.018 119 S HN 0.863 nan 8.310 nan 0.000 0.532 120 N N -0.672 118.021 118.700 -0.011 0.000 2.783 120 N HA -0.137 4.603 4.740 0.000 0.000 0.247 120 N C 0.020 175.523 175.510 -0.011 0.000 1.089 120 N CA 0.449 53.493 53.050 -0.010 0.000 0.690 120 N CB -1.287 37.195 38.487 -0.007 0.000 0.991 120 N HN 0.555 nan 8.380 nan 0.000 0.552 121 I N 0.610 121.171 120.570 -0.014 0.000 2.454 121 I HA -0.182 3.988 4.170 0.000 0.000 0.254 121 I C 2.113 178.222 176.117 -0.014 0.000 1.156 121 I CA 1.418 62.708 61.300 -0.016 0.000 1.433 121 I CB -0.296 37.691 38.000 -0.021 0.000 1.082 121 I HN 0.306 nan 8.210 nan 0.000 0.432 122 D N 1.033 121.425 120.400 -0.013 0.000 2.126 122 D HA -0.257 4.383 4.640 0.000 0.000 0.190 122 D C 1.423 177.718 176.300 -0.009 0.000 1.001 122 D CA 1.616 55.610 54.000 -0.010 0.000 0.841 122 D CB -0.070 40.725 40.800 -0.009 0.000 0.949 122 D HN 0.483 nan 8.370 nan 0.000 0.446 123 E N -0.469 119.726 120.200 -0.008 0.000 2.296 123 E HA 0.202 4.552 4.350 0.000 0.000 0.196 123 E C -0.070 176.525 176.600 -0.008 0.000 1.143 123 E CA -0.028 56.367 56.400 -0.007 0.000 1.145 123 E CB 0.349 30.045 29.700 -0.006 0.000 1.215 123 E HN 0.191 nan 8.360 nan 0.000 0.447 124 R N 0.729 121.223 120.500 -0.009 0.000 2.744 124 R HA 0.399 4.739 4.340 0.000 0.000 0.279 124 R C -0.632 175.662 176.300 -0.010 0.000 0.977 124 R CA -0.821 55.273 56.100 -0.010 0.000 0.906 124 R CB 1.901 32.195 30.300 -0.010 0.000 1.197 124 R HN 0.104 nan 8.270 nan 0.000 0.463 125 M N 1.869 121.463 119.600 -0.011 0.000 2.249 125 M HA 0.479 4.959 4.480 0.000 0.000 0.351 125 M C -1.035 175.258 176.300 -0.012 0.000 1.180 125 M CA -0.130 55.164 55.300 -0.010 0.000 1.127 125 M CB 1.556 34.150 32.600 -0.011 0.000 1.546 125 M HN 0.785 nan 8.290 nan 0.000 0.461 126 A N 5.988 128.802 122.820 -0.011 0.000 2.343 126 A HA 0.703 5.023 4.320 0.000 0.000 0.316 126 A C -1.352 176.227 177.584 -0.007 0.000 1.104 126 A CA -0.729 51.301 52.037 -0.012 0.000 0.768 126 A CB 0.956 19.946 19.000 -0.018 0.000 1.213 126 A HN 0.895 nan 8.150 nan 0.000 0.456 127 L N 4.095 125.313 121.223 -0.008 0.000 2.301 127 L HA 0.380 4.720 4.340 0.000 0.000 0.278 127 L C -0.625 176.247 176.870 0.004 0.000 1.022 127 L CA -0.212 54.626 54.840 -0.004 0.000 0.854 127 L CB 0.813 42.861 42.059 -0.018 0.000 1.226 127 L HN 0.601 nan 8.230 nan 0.000 0.429 128 I N 3.668 124.244 120.570 0.011 0.000 2.452 128 I HA 0.106 4.276 4.170 0.000 0.000 0.287 128 I C 0.072 176.205 176.117 0.027 0.000 1.079 128 I CA -0.052 61.256 61.300 0.013 0.000 1.387 128 I CB 1.517 39.521 38.000 0.006 0.000 1.404 128 I HN 0.260 nan 8.210 nan 0.000 0.522 129 V N 6.847 126.778 119.914 0.029 0.000 2.350 129 V HA 0.464 4.584 4.120 0.000 0.000 0.285 129 V C -1.173 174.951 176.094 0.050 0.000 1.014 129 V CA -0.031 62.291 62.300 0.037 0.000 0.831 129 V CB 1.698 33.538 31.823 0.029 0.000 1.000 129 V HN 0.788 nan 8.190 nan 0.000 0.433 130 D N 6.012 126.446 120.400 0.057 0.000 2.964 130 D HA 0.574 5.214 4.640 0.000 0.000 0.234 130 D C -2.137 174.210 176.300 0.077 0.000 1.223 130 D CA -1.583 52.461 54.000 0.072 0.000 0.889 130 D CB 3.177 44.018 40.800 0.067 0.000 1.609 130 D HN 0.224 nan 8.370 nan 0.000 0.523 131 P HA -0.056 nan 4.420 nan 0.000 0.215 131 P C -0.125 177.235 177.300 0.101 0.000 1.157 131 P CA 1.525 64.685 63.100 0.100 0.000 0.874 131 P CB 0.213 31.999 31.700 0.142 0.000 0.790 132 M N -2.018 117.646 119.600 0.107 0.000 2.446 132 M HA 0.351 4.831 4.480 0.000 0.000 0.294 132 M C -1.148 175.201 176.300 0.081 0.000 1.158 132 M CA -0.891 54.468 55.300 0.099 0.000 0.899 132 M CB 2.886 35.559 32.600 0.122 0.000 1.687 132 M HN -0.342 nan 8.290 nan 0.000 0.455 133 L N 2.474 123.738 121.223 0.068 0.000 2.426 133 L HA 0.625 4.965 4.340 0.000 0.000 0.255 133 L C 0.288 177.186 176.870 0.046 0.000 1.080 133 L CA 0.217 55.089 54.840 0.054 0.000 0.960 133 L CB 0.391 42.479 42.059 0.048 0.000 1.326 133 L HN 0.899 nan 8.230 nan 0.000 0.441 134 A N 1.816 124.660 122.820 0.040 0.000 1.865 134 A HA 0.011 4.331 4.320 0.000 0.000 0.216 134 A C 1.873 179.463 177.584 0.010 0.000 1.315 134 A CA 1.459 53.511 52.037 0.024 0.000 0.605 134 A CB -0.725 18.276 19.000 0.002 0.000 0.984 134 A HN 0.647 nan 8.150 nan 0.000 0.470 135 T N -4.589 109.964 114.554 -0.001 0.000 3.035 135 T HA 0.392 4.742 4.350 0.000 0.000 0.259 135 T C 1.464 176.170 174.700 0.010 0.000 1.078 135 T CA 1.351 63.449 62.100 -0.003 0.000 1.132 135 T CB 0.186 69.045 68.868 -0.015 0.000 0.900 135 T HN 1.944 nan 8.240 nan 0.000 0.480 136 G N 0.235 109.046 108.800 0.018 0.000 2.175 136 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 136 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 136 G C 1.168 176.086 174.900 0.030 0.000 0.982 136 G CA 0.114 45.231 45.100 0.029 0.000 0.641 136 G HN 0.930 nan 8.290 nan 0.000 0.527 137 G N 0.563 109.375 108.800 0.019 0.000 2.442 137 G HA2 -0.007 3.953 3.960 0.000 0.000 0.219 137 G HA3 -0.007 3.953 3.960 0.000 0.000 0.219 137 G C 1.908 176.818 174.900 0.016 0.000 1.141 137 G CA 2.249 47.359 45.100 0.017 0.000 0.763 137 G HN 0.812 nan 8.290 nan 0.000 0.554 138 S N -0.068 115.643 115.700 0.018 0.000 2.335 138 S HA -0.073 4.397 4.470 0.000 0.000 0.217 138 S C 2.507 177.112 174.600 0.008 0.000 1.032 138 S CA 1.034 59.241 58.200 0.012 0.000 0.985 138 S CB -0.456 62.761 63.200 0.028 0.000 0.896 138 S HN 0.159 nan 8.310 nan 0.000 0.445 139 V N 2.582 122.507 119.914 0.019 0.000 2.282 139 V HA -0.216 3.904 4.120 0.000 0.000 0.249 139 V C 2.132 178.227 176.094 0.001 0.000 1.057 139 V CA 1.717 64.023 62.300 0.011 0.000 1.032 139 V CB -0.765 31.073 31.823 0.025 0.000 0.645 139 V HN 0.432 nan 8.190 nan 0.000 0.447 140 I N 0.209 120.804 120.570 0.042 0.000 2.226 140 I HA -0.261 3.909 4.170 0.000 0.000 0.245 140 I C 2.661 178.821 176.117 0.071 0.000 1.100 140 I CA 1.507 62.870 61.300 0.104 0.000 1.374 140 I CB -0.615 37.470 38.000 0.142 0.000 1.057 140 I HN 0.313 nan 8.210 nan 0.000 0.413 141 A N 0.521 123.359 122.820 0.029 0.000 1.902 141 A HA -0.264 4.056 4.320 0.000 0.000 0.217 141 A C 2.466 180.032 177.584 -0.030 0.000 1.181 141 A CA 2.566 54.605 52.037 0.003 0.000 0.623 141 A CB -1.141 17.848 19.000 -0.018 0.000 0.818 141 A HN 0.506 nan 8.150 nan 0.000 0.443 142 T N -1.684 112.842 114.554 -0.047 0.000 2.904 142 T HA -0.006 4.344 4.350 0.000 0.000 0.267 142 T C 1.811 176.453 174.700 -0.097 0.000 1.059 142 T CA 1.267 63.327 62.100 -0.067 0.000 1.137 142 T CB -0.509 68.325 68.868 -0.057 0.000 0.879 142 T HN 0.342 nan 8.240 nan 0.000 0.467 143 I N 1.470 121.951 120.570 -0.148 0.000 2.226 143 I HA -0.146 4.024 4.170 0.000 0.000 0.245 143 I C 2.491 178.464 176.117 -0.240 0.000 1.100 143 I CA 1.552 62.687 61.300 -0.275 0.000 1.374 143 I CB -0.411 37.229 38.000 -0.601 0.000 1.057 143 I HN 0.247 nan 8.210 nan 0.000 0.413 144 D N 0.925 121.239 120.400 -0.143 0.000 2.116 144 D HA -0.187 4.453 4.640 0.000 0.000 0.193 144 D C 2.329 178.607 176.300 -0.037 0.000 0.998 144 D CA 1.399 55.389 54.000 -0.017 0.000 0.836 144 D CB -0.297 40.531 40.800 0.047 0.000 0.951 144 D HN 0.303 nan 8.370 nan 0.000 0.449 145 L N 0.238 121.429 121.223 -0.055 0.000 2.046 145 L HA -0.164 4.176 4.340 0.000 0.000 0.208 145 L C 2.656 179.490 176.870 -0.059 0.000 1.077 145 L CA 0.708 55.513 54.840 -0.058 0.000 0.747 145 L CB -0.354 41.662 42.059 -0.072 0.000 0.896 145 L HN 0.054 nan 8.230 nan 0.000 0.432 146 L N -0.552 120.629 121.223 -0.070 0.000 2.056 146 L HA -0.192 4.148 4.340 0.000 0.000 0.207 146 L C 2.614 179.452 176.870 -0.052 0.000 1.078 146 L CA 1.309 56.111 54.840 -0.063 0.000 0.749 146 L CB -0.429 41.587 42.059 -0.070 0.000 0.901 146 L HN 0.192 nan 8.230 nan 0.000 0.433 147 K N -0.344 120.021 120.400 -0.059 0.000 2.147 147 K HA -0.156 4.164 4.320 0.000 0.000 0.205 147 K C 2.174 178.763 176.600 -0.018 0.000 1.049 147 K CA 0.732 56.999 56.287 -0.033 0.000 0.936 147 K CB 0.030 32.518 32.500 -0.020 0.000 0.722 147 K HN 0.025 nan 8.250 nan 0.000 0.446 148 K N 0.717 121.104 120.400 -0.021 0.000 2.103 148 K HA -0.006 4.314 4.320 0.000 0.000 0.204 148 K C 1.652 178.238 176.600 -0.022 0.000 1.052 148 K CA 1.006 57.283 56.287 -0.017 0.000 0.945 148 K CB -0.044 32.444 32.500 -0.020 0.000 0.722 148 K HN 0.088 nan 8.250 nan 0.000 0.443 149 A N -0.354 122.448 122.820 -0.030 0.000 2.235 149 A HA 0.210 4.530 4.320 0.000 0.000 0.208 149 A C 1.182 178.751 177.584 -0.025 0.000 1.172 149 A CA 1.150 53.168 52.037 -0.031 0.000 0.786 149 A CB -0.300 18.676 19.000 -0.040 0.000 0.804 149 A HN 0.405 nan 8.150 nan 0.000 0.479 150 G N -2.154 106.634 108.800 -0.020 0.000 2.159 150 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 150 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 150 G C 0.334 175.225 174.900 -0.016 0.000 0.986 150 G CA 0.034 45.125 45.100 -0.016 0.000 0.651 150 G HN 0.932 nan 8.290 nan 0.000 0.523 151 C N 1.993 121.280 119.300 -0.021 0.000 2.593 151 C HA 0.670 5.130 4.460 0.000 0.000 0.409 151 C C 2.034 177.014 174.990 -0.017 0.000 1.304 151 C CA 0.848 59.853 59.018 -0.021 0.000 2.007 151 C CB 0.780 28.503 27.740 -0.029 0.000 2.614 151 C HN 0.903 nan 8.230 nan 0.000 0.585 152 S N 1.960 117.654 115.700 -0.010 0.000 2.575 152 S HA 0.124 4.594 4.470 0.000 0.000 0.230 152 S C 0.332 174.932 174.600 -0.001 0.000 1.062 152 S CA 0.216 58.413 58.200 -0.004 0.000 0.913 152 S CB -0.131 63.069 63.200 -0.000 0.000 0.837 152 S HN 0.998 nan 8.310 nan 0.000 0.487 153 S N 1.713 117.412 115.700 -0.002 0.000 2.520 153 S HA 0.737 5.207 4.470 0.000 0.000 0.324 153 S C -0.617 173.985 174.600 0.002 0.000 1.069 153 S CA -0.739 57.464 58.200 0.004 0.000 1.121 153 S CB 0.120 63.323 63.200 0.006 0.000 0.971 153 S HN 0.374 nan 8.310 nan 0.000 0.463 154 I N 2.546 123.119 120.570 0.005 0.000 2.569 154 I HA 0.536 4.706 4.170 0.000 0.000 0.296 154 I C -0.263 175.875 176.117 0.035 0.000 1.028 154 I CA -0.822 60.480 61.300 0.003 0.000 1.082 154 I CB 2.318 40.301 38.000 -0.027 0.000 1.264 154 I HN 0.502 nan 8.210 nan 0.000 0.429 155 K N 4.230 124.660 120.400 0.050 0.000 2.422 155 K HA 0.686 5.006 4.320 0.000 0.000 0.251 155 K C -1.502 175.159 176.600 0.102 0.000 0.933 155 K CA -0.709 55.648 56.287 0.118 0.000 0.798 155 K CB 3.022 35.609 32.500 0.146 0.000 1.238 155 K HN 0.226 nan 8.250 nan 0.000 0.428 156 V N 4.178 124.178 119.914 0.143 0.000 2.384 156 V HA 0.387 4.507 4.120 0.000 0.000 0.287 156 V C -0.560 175.628 176.094 0.156 0.000 1.020 156 V CA -0.857 61.508 62.300 0.108 0.000 0.850 156 V CB 1.105 32.970 31.823 0.071 0.000 0.987 156 V HN 0.570 nan 8.190 nan 0.000 0.436 157 L N 5.756 127.043 121.223 0.105 0.000 2.282 157 L HA 0.757 5.097 4.340 0.000 0.000 0.288 157 L C -0.622 176.296 176.870 0.081 0.000 1.033 157 L CA -0.542 54.360 54.840 0.103 0.000 0.807 157 L CB 1.743 43.829 42.059 0.045 0.000 1.209 157 L HN 0.368 nan 8.230 nan 0.000 0.423 158 V N 3.804 123.771 119.914 0.088 0.000 3.007 158 V HA 0.325 4.445 4.120 0.000 0.000 0.311 158 V C 0.626 176.758 176.094 0.063 0.000 1.120 158 V CA -0.538 61.804 62.300 0.071 0.000 0.980 158 V CB 2.625 34.489 31.823 0.070 0.000 1.033 158 V HN 0.668 nan 8.190 nan 0.000 0.429 159 L N 2.089 123.345 121.223 0.054 0.000 2.071 159 L HA 0.181 4.521 4.340 0.000 0.000 0.201 159 L C 0.382 177.283 176.870 0.053 0.000 1.076 159 L CA 1.068 55.934 54.840 0.042 0.000 0.755 159 L CB 0.075 42.151 42.059 0.028 0.000 0.915 159 L HN 0.625 nan 8.230 nan 0.000 0.445 160 V N -2.809 117.144 119.914 0.064 0.000 2.823 160 V HA 0.887 5.007 4.120 0.000 0.000 0.312 160 V C -0.650 175.482 176.094 0.063 0.000 1.072 160 V CA -0.875 61.464 62.300 0.065 0.000 0.937 160 V CB 1.467 33.335 31.823 0.075 0.000 1.013 160 V HN 0.079 nan 8.190 nan 0.000 0.430 161 A N 2.428 125.280 122.820 0.054 0.000 2.422 161 A HA 0.986 5.306 4.320 0.000 0.000 0.302 161 A C -0.110 177.498 177.584 0.041 0.000 1.041 161 A CA -0.241 51.824 52.037 0.047 0.000 0.708 161 A CB 1.593 20.616 19.000 0.039 0.000 1.257 161 A HN 2.149 nan 8.150 nan 0.000 0.414 162 A N 3.115 125.959 122.820 0.039 0.000 2.310 162 A HA 0.712 5.032 4.320 0.000 0.000 0.299 162 A C -1.901 175.698 177.584 0.024 0.000 1.147 162 A CA -1.652 50.405 52.037 0.034 0.000 0.818 162 A CB 0.288 19.308 19.000 0.033 0.000 1.096 162 A HN 0.496 nan 8.150 nan 0.000 0.495 163 P HA -0.142 nan 4.420 nan 0.000 0.218 163 P C 0.756 178.062 177.300 0.011 0.000 1.148 163 P CA 1.348 64.456 63.100 0.014 0.000 0.822 163 P CB 0.262 31.970 31.700 0.013 0.000 0.784 164 E N -0.517 119.690 120.200 0.012 0.000 2.058 164 E HA -0.138 4.212 4.350 0.000 0.000 0.194 164 E C 2.296 178.901 176.600 0.008 0.000 0.997 164 E CA 1.788 58.193 56.400 0.008 0.000 0.801 164 E CB -1.565 28.139 29.700 0.007 0.000 0.746 164 E HN 0.242 nan 8.360 nan 0.000 0.450 165 G N 0.439 109.247 108.800 0.013 0.000 2.403 165 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 165 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 165 G C 1.627 176.539 174.900 0.019 0.000 1.154 165 G CA 0.546 45.656 45.100 0.017 0.000 0.784 165 G HN 0.177 nan 8.290 nan 0.000 0.538 166 I N 1.380 121.960 120.570 0.016 0.000 2.286 166 I HA -0.166 4.004 4.170 0.000 0.000 0.248 166 I C 3.220 179.342 176.117 0.008 0.000 1.115 166 I CA 0.908 62.215 61.300 0.013 0.000 1.392 166 I CB -0.146 37.858 38.000 0.008 0.000 1.065 166 I HN 0.245 nan 8.210 nan 0.000 0.418 167 A N 0.707 123.530 122.820 0.006 0.000 1.930 167 A HA -0.061 4.259 4.320 0.000 0.000 0.217 167 A C 2.531 180.114 177.584 -0.002 0.000 1.175 167 A CA 1.643 53.680 52.037 0.000 0.000 0.627 167 A CB -0.596 18.404 19.000 -0.001 0.000 0.815 167 A HN 0.416 nan 8.150 nan 0.000 0.443 168 A N -0.394 122.427 122.820 0.003 0.000 1.872 168 A HA 0.062 4.382 4.320 0.000 0.000 0.214 168 A C 2.087 179.676 177.584 0.008 0.000 1.187 168 A CA 1.540 53.577 52.037 0.000 0.000 0.614 168 A CB -0.637 18.366 19.000 0.005 0.000 0.826 168 A HN 0.735 nan 8.150 nan 0.000 0.442 169 L N 0.314 121.555 121.223 0.029 0.000 2.079 169 L HA -0.151 4.189 4.340 0.000 0.000 0.210 169 L C 2.150 179.050 176.870 0.050 0.000 1.081 169 L CA 2.775 57.653 54.840 0.063 0.000 0.752 169 L CB -0.645 41.450 42.059 0.059 0.000 0.896 169 L HN 0.605 nan 8.230 nan 0.000 0.433 170 E N 0.144 120.355 120.200 0.019 0.000 2.072 170 E HA -0.260 4.090 4.350 0.000 0.000 0.191 170 E C 2.001 178.592 176.600 -0.014 0.000 0.985 170 E CA 1.454 57.858 56.400 0.007 0.000 0.801 170 E CB -0.134 29.565 29.700 -0.002 0.000 0.750 170 E HN 0.704 nan 8.360 nan 0.000 0.452 171 K N -0.804 119.578 120.400 -0.030 0.000 2.487 171 K HA 0.192 4.512 4.320 0.000 0.000 0.192 171 K C 1.412 177.952 176.600 -0.100 0.000 1.027 171 K CA 0.739 56.996 56.287 -0.050 0.000 1.054 171 K CB 0.654 33.129 32.500 -0.041 0.000 0.824 171 K HN 0.103 nan 8.250 nan 0.000 0.510 172 A N 0.774 123.507 122.820 -0.144 0.000 1.963 172 A HA 0.145 4.465 4.320 0.000 0.000 0.207 172 A C 0.077 177.297 177.584 -0.607 0.000 1.243 172 A CA 0.225 52.045 52.037 -0.361 0.000 0.728 172 A CB -0.051 18.746 19.000 -0.339 0.000 0.895 172 A HN 0.476 nan 8.150 nan 0.000 0.467 173 H N -0.836 118.230 119.070 -0.007 0.000 2.490 173 H HA 0.241 4.797 4.556 0.000 0.000 0.230 173 H C -2.263 173.061 175.328 -0.007 0.000 1.417 173 H CA -1.176 54.868 56.048 -0.006 0.000 1.449 173 H CB 0.971 30.730 29.762 -0.004 0.000 1.649 173 H HN 0.263 nan 8.280 nan 0.000 0.519 174 P HA -0.153 nan 4.420 nan 0.000 0.225 174 P C 0.553 177.873 177.300 0.034 0.000 1.148 174 P CA 1.035 64.154 63.100 0.031 0.000 0.779 174 P CB 0.484 32.187 31.700 0.006 0.000 0.780 175 D N -0.551 119.880 120.400 0.052 0.000 2.324 175 D HA 0.029 4.669 4.640 0.000 0.000 0.235 175 D C 0.519 176.842 176.300 0.039 0.000 1.095 175 D CA -0.185 53.839 54.000 0.040 0.000 0.871 175 D CB -0.221 40.604 40.800 0.042 0.000 0.906 175 D HN 0.041 nan 8.370 nan 0.000 0.522 176 V N 0.414 120.355 119.914 0.046 0.000 2.834 176 V HA 0.255 4.375 4.120 0.000 0.000 0.313 176 V C 0.184 176.287 176.094 0.016 0.000 1.060 176 V CA -0.781 61.540 62.300 0.034 0.000 0.989 176 V CB 2.133 33.980 31.823 0.041 0.000 1.041 176 V HN 0.013 nan 8.190 nan 0.000 0.459 177 E N 2.746 122.959 120.200 0.023 0.000 2.176 177 E HA 0.464 4.814 4.350 0.000 0.000 0.267 177 E C -1.193 175.382 176.600 -0.042 0.000 0.893 177 E CA -0.528 55.854 56.400 -0.031 0.000 0.761 177 E CB 2.611 32.333 29.700 0.035 0.000 1.133 177 E HN 0.403 nan 8.360 nan 0.000 0.409 178 L N 3.994 125.119 121.223 -0.163 0.000 2.307 178 L HA 0.406 4.746 4.340 0.000 0.000 0.284 178 L C -1.480 175.230 176.870 -0.267 0.000 1.023 178 L CA -0.810 53.969 54.840 -0.102 0.000 0.810 178 L CB 0.594 42.617 42.059 -0.059 0.000 1.231 178 L HN 0.611 nan 8.230 nan 0.000 0.423 179 Y N 2.766 123.076 120.300 0.017 0.000 2.376 179 Y HA 0.328 4.878 4.550 0.000 0.000 0.326 179 Y C 0.331 176.244 175.900 0.022 0.000 0.970 179 Y CA -0.422 57.689 58.100 0.020 0.000 1.248 179 Y CB 2.063 40.534 38.460 0.017 0.000 1.117 179 Y HN 0.423 nan 8.280 nan 0.000 0.476 180 T N 0.708 115.336 114.554 0.123 0.000 2.932 180 T HA 0.688 5.038 4.350 0.000 0.000 0.289 180 T C 0.691 175.444 174.700 0.088 0.000 1.039 180 T CA -0.208 61.947 62.100 0.092 0.000 1.024 180 T CB 1.426 70.328 68.868 0.057 0.000 1.090 180 T HN 0.662 nan 8.240 nan 0.000 0.496 181 A N 2.019 124.882 122.820 0.071 0.000 2.238 181 A HA 0.565 4.885 4.320 0.000 0.000 0.210 181 A C 0.799 178.416 177.584 0.055 0.000 1.179 181 A CA 0.442 52.517 52.037 0.063 0.000 0.827 181 A CB -0.268 18.760 19.000 0.046 0.000 0.856 181 A HN 1.105 nan 8.150 nan 0.000 0.488 182 S N -1.142 114.588 115.700 0.051 0.000 2.669 182 S HA 0.410 4.880 4.470 0.000 0.000 0.304 182 S C -1.690 172.934 174.600 0.041 0.000 1.021 182 S CA -0.657 57.569 58.200 0.044 0.000 0.854 182 S CB 0.106 63.331 63.200 0.042 0.000 1.048 182 S HN 0.265 nan 8.310 nan 0.000 0.452 183 I N 3.940 124.531 120.570 0.035 0.000 2.321 183 I HA 0.397 4.567 4.170 0.000 0.000 0.291 183 I C -0.261 175.875 176.117 0.033 0.000 0.998 183 I CA -0.572 60.747 61.300 0.031 0.000 1.227 183 I CB 1.361 39.374 38.000 0.023 0.000 1.368 183 I HN 0.588 nan 8.210 nan 0.000 0.466 184 D N 3.822 124.244 120.400 0.037 0.000 2.466 184 D HA 0.194 4.834 4.640 0.000 0.000 0.262 184 D C 0.918 177.238 176.300 0.034 0.000 1.177 184 D CA -0.406 53.617 54.000 0.039 0.000 1.035 184 D CB 0.729 41.559 40.800 0.049 0.000 1.105 184 D HN 0.445 nan 8.370 nan 0.000 0.551 185 Q N -0.272 119.549 119.800 0.035 0.000 2.050 185 Q HA 0.171 4.511 4.340 0.000 0.000 0.202 185 Q C 0.750 176.769 176.000 0.031 0.000 0.980 185 Q CA 1.146 56.967 55.803 0.031 0.000 0.840 185 Q CB 0.122 28.879 28.738 0.031 0.000 0.898 185 Q HN 0.560 nan 8.270 nan 0.000 0.424 186 G N -1.150 107.672 108.800 0.038 0.000 2.323 186 G HA2 0.312 4.272 3.960 0.000 0.000 0.291 186 G HA3 0.312 4.272 3.960 0.000 0.000 0.291 186 G C -1.843 173.085 174.900 0.047 0.000 1.278 186 G CA -1.086 44.036 45.100 0.036 0.000 0.860 186 G HN 0.030 nan 8.290 nan 0.000 0.504 187 L N 1.090 122.337 121.223 0.041 0.000 2.344 187 L HA 0.521 4.861 4.340 0.000 0.000 0.272 187 L C 0.435 177.343 176.870 0.063 0.000 1.035 187 L CA -1.211 53.660 54.840 0.050 0.000 0.807 187 L CB 1.653 43.723 42.059 0.020 0.000 1.237 187 L HN 0.827 nan 8.230 nan 0.000 0.442 188 N N 0.186 118.948 118.700 0.102 0.000 2.566 188 N HA 0.119 4.859 4.740 0.000 0.000 0.299 188 N C 0.471 176.049 175.510 0.114 0.000 1.277 188 N CA -0.574 52.550 53.050 0.122 0.000 0.965 188 N CB 0.346 38.938 38.487 0.176 0.000 1.142 188 N HN 0.510 nan 8.380 nan 0.000 0.596 189 E N -0.517 119.765 120.200 0.137 0.000 2.065 189 E HA -0.227 4.123 4.350 0.000 0.000 0.201 189 E C 0.907 177.463 176.600 -0.074 0.000 1.016 189 E CA 1.941 58.356 56.400 0.025 0.000 0.818 189 E CB -0.528 29.184 29.700 0.020 0.000 0.749 189 E HN 0.591 nan 8.360 nan 0.000 0.453 190 H N -0.896 118.223 119.070 0.082 0.000 2.555 190 H HA 0.271 4.827 4.556 0.000 0.000 0.283 190 H C 0.801 176.041 175.328 -0.147 0.000 1.037 190 H CA 0.345 56.431 56.048 0.063 0.000 1.169 190 H CB 0.236 30.141 29.762 0.238 0.000 1.375 190 H HN 0.377 nan 8.280 nan 0.000 0.582 191 G N 0.844 109.610 108.800 -0.056 0.000 2.147 191 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 191 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 191 G C -0.554 174.133 174.900 -0.355 0.000 1.005 191 G CA -0.204 44.770 45.100 -0.210 0.000 0.713 191 G HN 0.359 nan 8.290 nan 0.000 0.515 192 Y N -0.379 119.971 120.300 0.084 0.000 2.361 192 Y HA 0.638 5.188 4.550 0.000 0.000 0.332 192 Y C 1.347 177.282 175.900 0.057 0.000 1.101 192 Y CA -1.282 56.858 58.100 0.067 0.000 1.137 192 Y CB 0.930 39.424 38.460 0.058 0.000 1.207 192 Y HN 0.139 nan 8.280 nan 0.000 0.463 193 I N 5.159 125.849 120.570 0.200 0.000 2.618 193 I HA 0.119 4.289 4.170 0.000 0.000 0.284 193 I C -0.058 176.134 176.117 0.127 0.000 1.146 193 I CA 0.086 61.464 61.300 0.131 0.000 1.425 193 I CB 0.170 38.237 38.000 0.112 0.000 1.383 193 I HN 0.476 nan 8.210 nan 0.000 0.562 194 I N 4.288 124.914 120.570 0.094 0.000 2.498 194 I HA 0.413 4.583 4.170 0.000 0.000 0.290 194 I C -2.451 173.700 176.117 0.058 0.000 1.032 194 I CA -2.276 59.069 61.300 0.076 0.000 1.073 194 I CB 1.902 39.945 38.000 0.071 0.000 1.251 194 I HN 0.243 nan 8.210 nan 0.000 0.426 195 P HA -0.013 nan 4.420 nan 0.000 0.215 195 P C 1.004 178.342 177.300 0.062 0.000 1.153 195 P CA 1.888 65.018 63.100 0.049 0.000 0.853 195 P CB -0.002 31.722 31.700 0.040 0.000 0.788 196 G N -0.144 108.700 108.800 0.073 0.000 2.601 196 G HA2 -0.139 3.821 3.960 0.000 0.000 0.261 196 G HA3 -0.139 3.821 3.960 0.000 0.000 0.261 196 G C -0.484 174.474 174.900 0.097 0.000 1.289 196 G CA 0.185 45.341 45.100 0.094 0.000 0.920 196 G HN 0.423 nan 8.290 nan 0.000 0.571 197 L N -2.944 118.350 121.223 0.119 0.000 2.869 197 L HA 0.693 5.033 4.340 0.000 0.000 0.320 197 L C 1.029 177.946 176.870 0.078 0.000 1.306 197 L CA 0.722 55.642 54.840 0.134 0.000 0.731 197 L CB 0.311 42.516 42.059 0.244 0.000 1.123 197 L HN 2.752 nan 8.230 nan 0.000 0.553 198 G N 0.509 109.319 108.800 0.016 0.000 2.569 198 G HA2 -0.323 3.637 3.960 0.000 0.000 0.259 198 G HA3 -0.323 3.637 3.960 0.000 0.000 0.259 198 G C -0.396 174.488 174.900 -0.025 0.000 1.263 198 G CA 0.430 45.490 45.100 -0.066 0.000 0.928 198 G HN 0.528 nan 8.290 nan 0.000 0.572 199 D N 1.357 121.710 120.400 -0.078 0.000 2.517 199 D HA 0.593 5.233 4.640 0.000 0.000 0.220 199 D C 1.538 177.850 176.300 0.020 0.000 1.158 199 D CA 1.129 55.131 54.000 0.002 0.000 0.992 199 D CB 0.197 40.980 40.800 -0.028 0.000 1.058 199 D HN 0.856 nan 8.370 nan 0.000 0.516 200 A N 2.252 125.136 122.820 0.107 0.000 1.940 200 A HA -0.212 4.108 4.320 0.000 0.000 0.221 200 A C 2.208 179.921 177.584 0.214 0.000 1.190 200 A CA 2.077 54.236 52.037 0.202 0.000 0.647 200 A CB -0.839 18.323 19.000 0.270 0.000 0.821 200 A HN 0.575 nan 8.150 nan 0.000 0.457 201 G N -0.682 108.250 108.800 0.220 0.000 2.414 201 G HA2 -0.209 3.751 3.960 0.000 0.000 0.215 201 G HA3 -0.209 3.751 3.960 0.000 0.000 0.215 201 G C 1.196 176.296 174.900 0.334 0.000 1.188 201 G CA 1.140 46.432 45.100 0.320 0.000 0.783 201 G HN 0.455 nan 8.290 nan 0.000 0.537 202 D N 0.657 121.153 120.400 0.160 0.000 2.117 202 D HA -0.049 4.591 4.640 0.000 0.000 0.197 202 D C 2.508 178.838 176.300 0.051 0.000 0.987 202 D CA 0.847 54.908 54.000 0.101 0.000 0.829 202 D CB -0.107 40.702 40.800 0.015 0.000 0.961 202 D HN 0.314 nan 8.370 nan 0.000 0.460 203 K N 0.057 120.416 120.400 -0.067 0.000 2.148 203 K HA 0.012 4.332 4.320 0.000 0.000 0.204 203 K C 2.253 178.794 176.600 -0.098 0.000 1.050 203 K CA 0.453 56.600 56.287 -0.233 0.000 0.942 203 K CB 0.135 32.198 32.500 -0.729 0.000 0.724 203 K HN 0.177 nan 8.250 nan 0.000 0.446 204 I N -0.095 120.485 120.570 0.017 0.000 2.252 204 I HA -0.224 3.946 4.170 0.000 0.000 0.245 204 I C 1.563 177.502 176.117 -0.296 0.000 1.102 204 I CA 1.411 62.658 61.300 -0.088 0.000 1.385 204 I CB -0.075 37.787 38.000 -0.230 0.000 1.064 204 I HN 0.042 nan 8.210 nan 0.000 0.414 205 F N 0.364 120.341 119.950 0.046 0.000 2.698 205 F HA 0.253 4.780 4.527 0.000 0.000 0.295 205 F C 1.802 177.605 175.800 0.005 0.000 1.124 205 F CA 0.622 58.638 58.000 0.026 0.000 1.426 205 F CB -0.247 38.766 39.000 0.023 0.000 1.120 205 F HN 0.151 nan 8.300 nan 0.000 0.583 206 G N 1.357 110.231 108.800 0.124 0.000 2.160 206 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 206 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 206 G C 0.272 175.205 174.900 0.055 0.000 1.022 206 G CA 0.338 45.472 45.100 0.056 0.000 0.741 206 G HN 0.496 nan 8.290 nan 0.000 0.508 207 T N -2.824 111.775 114.554 0.074 0.000 2.912 207 T HA 0.818 5.168 4.350 0.000 0.000 0.280 207 T C 0.060 174.760 174.700 0.001 0.000 0.989 207 T CA -0.508 61.611 62.100 0.032 0.000 0.995 207 T CB 2.829 71.710 68.868 0.023 0.000 1.077 207 T HN 0.172 nan 8.240 nan 0.000 0.531 208 K N 0.000 120.390 120.400 -0.017 0.000 2.780 208 K HA 0.000 4.320 4.320 0.000 0.000 0.191 208 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 208 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543