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 1c3c_1_B DATA FIRST_RESID 2 DATA SEQUENCE VERYSLSPMK DLWTEEAKYR RWLEVELAVT RAYEELGMIP KGVTERIRNN DATA SEQUENCE AKIDVELFKK IEEKTNHDVV AFVEGIGSMI GEDSRFFHYG LTSSDVLDTA DATA SEQUENCE NSLALVEAGK ILLESLKEFC DVLWEVANRY KHTPTIGRTH GVHAEPTSFG DATA SEQUENCE LKVLGWYSEM KRNVQRLERA IEEVSYGKIS GAVGNYANVP PEVEEKALSY DATA SEQUENCE LGLKPEPVST QVVPRDRHAF YLSTLAIVAA GIERIAVEIR HLQRTEVLEV DATA SEQUENCE EEPFRKXXXX XSAMPHKKNP ITCERLTGLS RMMRAYVDPS LENIALWHER DATA SEQUENCE DISHSSVERY VFPDATQTLY YMIVTATNVV RNMKVNEERM KKNIDLTKGL DATA SEQUENCE VFSQRVLLKL IEKGLTRKEA YDIVQRNALK TWNSEKHFLE YLLEDEEVKK DATA SEQUENCE LVTKEELEEL FDISYYLKHV DHIFERFEK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.012 176.094 -0.136 0.000 1.182 2 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 2 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 3 E N 4.363 124.485 120.200 -0.130 0.000 2.160 3 E HA -0.244 4.105 4.350 -0.002 0.000 0.195 3 E C 1.893 178.387 176.600 -0.178 0.000 0.991 3 E CA 1.847 58.184 56.400 -0.104 0.000 0.810 3 E CB -0.327 29.331 29.700 -0.070 0.000 0.742 3 E HN 0.909 nan 8.360 nan 0.000 0.466 4 R N -1.033 119.258 120.500 -0.348 0.000 2.200 4 R HA -0.083 4.255 4.340 -0.002 0.000 0.234 4 R C 1.469 177.445 176.300 -0.540 0.000 1.127 4 R CA 1.752 57.583 56.100 -0.449 0.000 0.989 4 R CB -0.634 29.332 30.300 -0.555 0.000 0.869 4 R HN 0.583 nan 8.270 nan 0.000 0.459 5 Y N 1.434 121.598 120.300 -0.226 0.000 2.468 5 Y HA 0.205 4.753 4.550 -0.003 0.000 0.268 5 Y C 0.608 176.466 175.900 -0.071 0.000 1.177 5 Y CA -0.585 57.255 58.100 -0.434 0.000 1.265 5 Y CB 0.511 38.605 38.460 -0.610 0.000 1.103 5 Y HN 0.087 nan 8.280 nan 0.000 0.522 6 S N 1.337 117.096 115.700 0.097 0.000 2.537 6 S HA 0.641 5.109 4.470 -0.002 0.000 0.275 6 S C -0.768 173.965 174.600 0.222 0.000 1.272 6 S CA -0.550 57.757 58.200 0.178 0.000 1.050 6 S CB 1.052 64.321 63.200 0.114 0.000 0.961 6 S HN 0.273 nan 8.310 nan 0.000 0.496 7 L N 2.284 123.687 121.223 0.300 0.000 2.408 7 L HA 0.442 4.781 4.340 -0.002 0.000 0.268 7 L C 0.421 177.455 176.870 0.272 0.000 0.986 7 L CA -0.827 54.201 54.840 0.314 0.000 0.820 7 L CB 2.270 44.584 42.059 0.426 0.000 1.303 7 L HN 0.682 nan 8.230 nan 0.000 0.411 8 S N 2.828 118.641 115.700 0.187 0.000 2.589 8 S HA 0.020 4.488 4.470 -0.002 0.000 0.256 8 S C -1.183 173.484 174.600 0.113 0.000 1.383 8 S CA -0.530 57.740 58.200 0.116 0.000 0.983 8 S CB 0.126 63.375 63.200 0.081 0.000 0.908 8 S HN 0.643 nan 8.310 nan 0.000 0.572 9 P HA -0.320 nan 4.420 nan 0.000 0.236 9 P C 1.140 178.355 177.300 -0.142 0.000 1.114 9 P CA 1.954 65.006 63.100 -0.081 0.000 0.951 9 P CB -0.111 31.526 31.700 -0.105 0.000 0.727 10 M N 0.795 120.251 119.600 -0.240 0.000 2.132 10 M HA -0.136 4.343 4.480 -0.002 0.000 0.263 10 M C 2.280 178.615 176.300 0.058 0.000 1.065 10 M CA 2.198 57.402 55.300 -0.161 0.000 1.122 10 M CB -0.789 31.650 32.600 -0.268 0.000 1.365 10 M HN 0.008 nan 8.290 nan 0.000 0.411 11 K N -1.395 119.069 120.400 0.107 0.000 2.288 11 K HA -0.114 4.205 4.320 -0.002 0.000 0.201 11 K C 1.140 177.795 176.600 0.093 0.000 1.048 11 K CA 1.550 57.936 56.287 0.165 0.000 0.956 11 K CB -0.654 31.933 32.500 0.145 0.000 0.746 11 K HN 0.370 nan 8.250 nan 0.000 0.461 12 D N 1.268 121.678 120.400 0.016 0.000 2.219 12 D HA -0.129 4.510 4.640 -0.002 0.000 0.205 12 D C 1.844 178.081 176.300 -0.105 0.000 0.970 12 D CA 0.756 54.739 54.000 -0.028 0.000 0.851 12 D CB 0.036 40.813 40.800 -0.038 0.000 0.943 12 D HN 0.163 nan 8.370 nan 0.000 0.488 13 L N -0.569 120.527 121.223 -0.213 0.000 2.131 13 L HA -0.096 4.242 4.340 -0.002 0.000 0.210 13 L C 1.089 177.617 176.870 -0.570 0.000 1.092 13 L CA 1.398 55.945 54.840 -0.489 0.000 0.759 13 L CB -0.407 41.191 42.059 -0.768 0.000 0.903 13 L HN 0.085 nan 8.230 nan 0.000 0.435 14 W N -0.468 120.812 121.300 -0.033 0.000 3.067 14 W HA 0.279 4.939 4.660 -0.001 0.000 0.417 14 W C 0.951 177.436 176.519 -0.057 0.000 1.029 14 W CA -0.162 57.159 57.345 -0.039 0.000 1.992 14 W CB -0.407 29.045 29.460 -0.013 0.000 1.122 14 W HN 0.019 nan 8.180 nan 0.000 0.681 15 T N -3.042 111.550 114.554 0.063 0.000 2.847 15 T HA 0.164 4.513 4.350 -0.002 0.000 0.279 15 T C 1.186 175.865 174.700 -0.036 0.000 0.984 15 T CA -0.419 61.697 62.100 0.025 0.000 0.988 15 T CB 1.682 70.556 68.868 0.009 0.000 1.040 15 T HN 0.015 nan 8.240 nan 0.000 0.528 16 E N 0.250 120.431 120.200 -0.030 0.000 2.106 16 E HA -0.155 4.193 4.350 -0.002 0.000 0.192 16 E C 1.945 178.524 176.600 -0.036 0.000 0.984 16 E CA 1.179 57.525 56.400 -0.091 0.000 0.806 16 E CB -0.139 29.580 29.700 0.031 0.000 0.750 16 E HN 0.935 nan 8.360 nan 0.000 0.458 17 E N 0.937 121.169 120.200 0.053 0.000 2.077 17 E HA -0.184 4.164 4.350 -0.002 0.000 0.193 17 E C 2.022 178.630 176.600 0.013 0.000 0.989 17 E CA 1.101 57.559 56.400 0.097 0.000 0.800 17 E CB -0.023 29.712 29.700 0.059 0.000 0.746 17 E HN 0.155 nan 8.360 nan 0.000 0.452 18 A N 1.569 124.350 122.820 -0.065 0.000 1.902 18 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 18 A C 2.147 179.603 177.584 -0.212 0.000 1.181 18 A CA 1.759 53.723 52.037 -0.121 0.000 0.623 18 A CB -0.540 18.365 19.000 -0.158 0.000 0.818 18 A HN 0.254 nan 8.150 nan 0.000 0.443 19 K N -1.361 118.836 120.400 -0.338 0.000 2.032 19 K HA -0.195 4.124 4.320 -0.002 0.000 0.209 19 K C 1.835 177.890 176.600 -0.907 0.000 1.048 19 K CA 1.920 57.837 56.287 -0.616 0.000 0.927 19 K CB -0.383 31.632 32.500 -0.808 0.000 0.712 19 K HN 0.599 nan 8.250 nan 0.000 0.441 20 Y N 0.511 120.439 120.300 -0.620 0.000 2.242 20 Y HA -0.127 4.421 4.550 -0.002 0.000 0.291 20 Y C 2.473 178.283 175.900 -0.151 0.000 1.137 20 Y CA 1.102 58.894 58.100 -0.514 0.000 1.181 20 Y CB 0.008 38.440 38.460 -0.046 0.000 0.989 20 Y HN 0.057 nan 8.280 nan 0.000 0.527 21 R N 0.115 120.661 120.500 0.076 0.000 2.091 21 R HA -0.166 4.172 4.340 -0.002 0.000 0.238 21 R C 2.258 178.608 176.300 0.082 0.000 1.136 21 R CA 1.497 57.663 56.100 0.109 0.000 0.959 21 R CB -0.321 30.015 30.300 0.060 0.000 0.856 21 R HN 0.372 nan 8.270 nan 0.000 0.437 22 R N -0.483 120.012 120.500 -0.009 0.000 2.075 22 R HA -0.138 4.201 4.340 -0.002 0.000 0.232 22 R C 2.014 178.431 176.300 0.195 0.000 1.126 22 R CA 1.297 57.428 56.100 0.052 0.000 0.963 22 R CB -0.155 30.148 30.300 0.005 0.000 0.858 22 R HN 0.283 nan 8.270 nan 0.000 0.435 23 W N 0.905 122.128 121.300 -0.128 0.000 2.358 23 W HA -0.077 4.581 4.660 -0.003 0.000 0.303 23 W C 2.004 178.552 176.519 0.049 0.000 1.208 23 W CA 0.246 57.463 57.345 -0.214 0.000 1.274 23 W CB -0.959 28.026 29.460 -0.793 0.000 1.138 23 W HN 0.095 nan 8.180 nan 0.000 0.515 24 L N 0.328 121.831 121.223 0.467 0.000 2.093 24 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 24 L C 2.257 179.348 176.870 0.367 0.000 1.085 24 L CA 1.651 56.852 54.840 0.601 0.000 0.755 24 L CB -0.502 41.887 42.059 0.549 0.000 0.904 24 L HN 0.022 nan 8.230 nan 0.000 0.435 25 E N -0.737 119.616 120.200 0.254 0.000 2.070 25 E HA -0.242 4.107 4.350 -0.002 0.000 0.197 25 E C 2.129 178.831 176.600 0.171 0.000 1.004 25 E CA 1.760 58.267 56.400 0.179 0.000 0.805 25 E CB 0.044 29.819 29.700 0.125 0.000 0.744 25 E HN 0.363 nan 8.360 nan 0.000 0.451 26 V N 1.573 121.591 119.914 0.173 0.000 2.295 26 V HA -0.229 3.889 4.120 -0.002 0.000 0.246 26 V C 2.221 178.392 176.094 0.127 0.000 1.049 26 V CA 1.687 64.066 62.300 0.132 0.000 1.024 26 V CB -0.438 31.446 31.823 0.102 0.000 0.648 26 V HN 0.218 nan 8.190 nan 0.000 0.447 27 E N 0.147 120.441 120.200 0.156 0.000 2.085 27 E HA -0.186 4.162 4.350 -0.002 0.000 0.194 27 E C 2.218 178.897 176.600 0.132 0.000 0.994 27 E CA 1.235 57.665 56.400 0.049 0.000 0.801 27 E CB -0.316 29.358 29.700 -0.043 0.000 0.743 27 E HN 0.515 nan 8.360 nan 0.000 0.453 28 L N 0.406 121.764 121.223 0.225 0.000 2.201 28 L HA -0.097 4.242 4.340 -0.002 0.000 0.212 28 L C 2.509 179.472 176.870 0.154 0.000 1.105 28 L CA 0.770 55.733 54.840 0.204 0.000 0.775 28 L CB -0.427 41.746 42.059 0.190 0.000 0.913 28 L HN 0.054 nan 8.230 nan 0.000 0.440 29 A N -0.348 122.570 122.820 0.163 0.000 1.933 29 A HA -0.129 4.190 4.320 -0.002 0.000 0.218 29 A C 2.310 180.038 177.584 0.240 0.000 1.175 29 A CA 1.572 53.748 52.037 0.232 0.000 0.628 29 A CB -0.624 18.527 19.000 0.252 0.000 0.814 29 A HN 0.192 nan 8.150 nan 0.000 0.444 30 V N 0.531 120.540 119.914 0.159 0.000 2.379 30 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 30 V C 3.032 179.273 176.094 0.245 0.000 1.044 30 V CA 2.389 64.768 62.300 0.131 0.000 1.036 30 V CB -1.316 30.565 31.823 0.096 0.000 0.664 30 V HN 0.845 nan 8.190 nan 0.000 0.453 31 T N -0.715 113.993 114.554 0.257 0.000 2.746 31 T HA -0.293 4.055 4.350 -0.002 0.000 0.267 31 T C 1.975 176.807 174.700 0.219 0.000 1.039 31 T CA 1.666 63.939 62.100 0.288 0.000 1.142 31 T CB -0.450 68.565 68.868 0.245 0.000 0.866 31 T HN 0.410 nan 8.240 nan 0.000 0.444 32 R N 1.464 122.062 120.500 0.162 0.000 2.103 32 R HA -0.057 4.282 4.340 -0.002 0.000 0.242 32 R C 2.694 179.123 176.300 0.215 0.000 1.142 32 R CA 1.606 57.768 56.100 0.103 0.000 0.960 32 R CB -0.841 29.411 30.300 -0.080 0.000 0.858 32 R HN 0.519 nan 8.270 nan 0.000 0.439 33 A N -0.070 122.942 122.820 0.320 0.000 1.873 33 A HA -0.170 4.148 4.320 -0.002 0.000 0.215 33 A C 2.008 179.657 177.584 0.108 0.000 1.186 33 A CA 1.278 53.444 52.037 0.215 0.000 0.616 33 A CB -0.931 18.096 19.000 0.045 0.000 0.823 33 A HN 0.524 nan 8.150 nan 0.000 0.442 34 Y N -0.325 120.026 120.300 0.084 0.000 2.114 34 Y HA -0.270 4.279 4.550 -0.003 0.000 0.282 34 Y C 2.603 178.504 175.900 0.001 0.000 1.165 34 Y CA 1.948 60.075 58.100 0.046 0.000 1.148 34 Y CB -0.098 38.394 38.460 0.053 0.000 0.972 34 Y HN 0.494 nan 8.280 nan 0.000 0.504 35 E N 0.319 120.615 120.200 0.159 0.000 2.072 35 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 35 E C 1.857 178.486 176.600 0.048 0.000 0.985 35 E CA 1.310 57.736 56.400 0.043 0.000 0.801 35 E CB -0.029 29.679 29.700 0.012 0.000 0.750 35 E HN 0.536 nan 8.360 nan 0.000 0.452 36 E N -0.099 120.149 120.200 0.080 0.000 2.204 36 E HA -0.161 4.187 4.350 -0.002 0.000 0.195 36 E C 1.600 178.232 176.600 0.053 0.000 0.990 36 E CA 0.388 56.832 56.400 0.073 0.000 0.821 36 E CB 0.133 29.910 29.700 0.130 0.000 0.750 36 E HN 0.241 nan 8.360 nan 0.000 0.477 37 L N -0.338 120.919 121.223 0.056 0.000 2.591 37 L HA 0.110 4.449 4.340 -0.002 0.000 0.228 37 L C 1.386 178.280 176.870 0.040 0.000 1.133 37 L CA 1.126 55.990 54.840 0.039 0.000 0.880 37 L CB -0.564 41.517 42.059 0.036 0.000 1.033 37 L HN 0.243 nan 8.230 nan 0.000 0.450 38 G N -0.782 108.039 108.800 0.034 0.000 2.137 38 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.237 38 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.237 38 G C 1.011 175.921 174.900 0.016 0.000 1.002 38 G CA 0.722 45.830 45.100 0.012 0.000 0.702 38 G HN 0.366 nan 8.290 nan 0.000 0.515 39 M N -0.415 119.217 119.600 0.053 0.000 2.501 39 M HA 0.362 4.840 4.480 -0.002 0.000 0.261 39 M C 1.329 177.585 176.300 -0.075 0.000 1.129 39 M CA 0.938 56.280 55.300 0.070 0.000 1.126 39 M CB 0.218 32.981 32.600 0.273 0.000 1.359 39 M HN 0.562 nan 8.290 nan 0.000 0.471 40 I N -2.850 117.609 120.570 -0.185 0.000 2.934 40 I HA 0.630 4.798 4.170 -0.002 0.000 0.306 40 I C -2.805 173.061 176.117 -0.418 0.000 1.110 40 I CA -2.730 58.245 61.300 -0.541 0.000 1.019 40 I CB 1.485 38.954 38.000 -0.885 0.000 1.227 40 I HN -0.262 nan 8.210 nan 0.000 0.434 41 P HA 0.180 nan 4.420 nan 0.000 0.268 41 P C -0.389 176.791 177.300 -0.199 0.000 1.205 41 P CA -0.066 62.868 63.100 -0.276 0.000 0.771 41 P CB 0.287 31.847 31.700 -0.233 0.000 0.858 42 K N 1.475 121.810 120.400 -0.109 0.000 2.485 42 K HA 0.373 4.692 4.320 -0.002 0.000 0.277 42 K C 1.404 177.970 176.600 -0.057 0.000 0.990 42 K CA 0.321 56.566 56.287 -0.069 0.000 0.994 42 K CB -1.269 31.206 32.500 -0.042 0.000 0.906 42 K HN 0.942 nan 8.250 nan 0.000 0.488 43 G N -0.137 108.638 108.800 -0.041 0.000 2.254 43 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.225 43 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.225 43 G C 1.433 176.326 174.900 -0.011 0.000 1.003 43 G CA 0.637 45.724 45.100 -0.021 0.000 0.622 43 G HN 1.098 nan 8.290 nan 0.000 0.507 44 V N 1.328 121.223 119.914 -0.031 0.000 2.287 44 V HA -0.190 3.928 4.120 -0.002 0.000 0.248 44 V C 2.974 179.096 176.094 0.047 0.000 1.053 44 V CA 3.234 65.539 62.300 0.008 0.000 1.027 44 V CB -1.089 30.705 31.823 -0.049 0.000 0.646 44 V HN 0.537 nan 8.190 nan 0.000 0.447 45 T N -0.789 113.786 114.554 0.035 0.000 2.708 45 T HA -0.222 4.126 4.350 -0.002 0.000 0.266 45 T C 1.995 176.725 174.700 0.050 0.000 1.037 45 T CA 1.785 63.923 62.100 0.064 0.000 1.146 45 T CB -0.267 68.625 68.868 0.040 0.000 0.865 45 T HN 0.563 nan 8.240 nan 0.000 0.435 46 E N 1.077 121.291 120.200 0.023 0.000 2.106 46 E HA -0.100 4.249 4.350 -0.002 0.000 0.192 46 E C 2.371 178.986 176.600 0.024 0.000 0.984 46 E CA 0.869 57.280 56.400 0.018 0.000 0.806 46 E CB -0.211 29.491 29.700 0.004 0.000 0.750 46 E HN 0.583 nan 8.360 nan 0.000 0.458 47 R N -0.390 120.126 120.500 0.027 0.000 2.075 47 R HA 0.071 4.410 4.340 -0.002 0.000 0.232 47 R C 2.667 178.983 176.300 0.027 0.000 1.126 47 R CA 1.661 57.776 56.100 0.024 0.000 0.963 47 R CB -0.499 29.817 30.300 0.026 0.000 0.858 47 R HN 0.397 nan 8.270 nan 0.000 0.435 48 I N 0.443 121.042 120.570 0.048 0.000 2.226 48 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 48 I C 2.769 178.917 176.117 0.051 0.000 1.100 48 I CA 1.194 62.520 61.300 0.044 0.000 1.374 48 I CB -0.318 37.752 38.000 0.118 0.000 1.057 48 I HN 0.155 nan 8.210 nan 0.000 0.413 49 R N 1.161 121.702 120.500 0.067 0.000 2.105 49 R HA -0.182 4.157 4.340 -0.002 0.000 0.239 49 R C 2.021 178.346 176.300 0.042 0.000 1.135 49 R CA 1.703 57.842 56.100 0.065 0.000 0.967 49 R CB -0.105 30.228 30.300 0.054 0.000 0.861 49 R HN 0.356 nan 8.270 nan 0.000 0.442 50 N N 0.388 119.104 118.700 0.026 0.000 2.270 50 N HA -0.089 4.650 4.740 -0.002 0.000 0.181 50 N C 0.903 176.417 175.510 0.007 0.000 1.016 50 N CA 0.972 54.031 53.050 0.015 0.000 0.870 50 N CB -0.162 38.331 38.487 0.010 0.000 0.979 50 N HN 0.304 nan 8.380 nan 0.000 0.431 51 N N 0.283 118.982 118.700 -0.001 0.000 2.388 51 N HA 0.085 4.823 4.740 -0.002 0.000 0.176 51 N C 0.057 175.551 175.510 -0.027 0.000 1.062 51 N CA 0.051 53.090 53.050 -0.019 0.000 0.895 51 N CB 0.348 38.815 38.487 -0.034 0.000 1.018 51 N HN 0.054 nan 8.380 nan 0.000 0.456 52 A N 1.842 124.652 122.820 -0.016 0.000 2.347 52 A HA 0.365 4.683 4.320 -0.002 0.000 0.287 52 A C 0.060 177.670 177.584 0.044 0.000 1.199 52 A CA -0.102 51.924 52.037 -0.018 0.000 0.851 52 A CB 0.400 19.388 19.000 -0.020 0.000 1.118 52 A HN -0.114 nan 8.150 nan 0.000 0.525 53 K N 2.427 122.855 120.400 0.047 0.000 2.318 53 K HA 0.465 4.783 4.320 -0.002 0.000 0.249 53 K C -0.702 175.969 176.600 0.118 0.000 0.942 53 K CA -0.829 55.494 56.287 0.060 0.000 0.808 53 K CB 1.749 34.248 32.500 -0.002 0.000 1.189 53 K HN 0.512 nan 8.250 nan 0.000 0.428 54 I N 2.101 122.748 120.570 0.128 0.000 2.379 54 I HA 0.068 4.236 4.170 -0.002 0.000 0.290 54 I C 0.150 176.171 176.117 -0.159 0.000 1.063 54 I CA 0.007 61.397 61.300 0.150 0.000 1.351 54 I CB 0.092 38.223 38.000 0.218 0.000 1.410 54 I HN 0.450 nan 8.210 nan 0.000 0.505 55 D N 6.920 126.945 120.400 -0.626 0.000 2.408 55 D HA 0.200 4.839 4.640 -0.002 0.000 0.261 55 D C 0.893 176.596 176.300 -0.995 0.000 1.190 55 D CA -0.436 53.159 54.000 -0.676 0.000 0.910 55 D CB 1.426 41.872 40.800 -0.589 0.000 1.097 55 D HN 0.197 nan 8.370 nan 0.000 0.522 56 V N 3.502 123.109 119.914 -0.511 0.000 2.332 56 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 56 V C 2.724 178.660 176.094 -0.264 0.000 1.055 56 V CA 2.767 64.866 62.300 -0.334 0.000 1.038 56 V CB -0.935 30.875 31.823 -0.022 0.000 0.651 56 V HN 0.688 nan 8.190 nan 0.000 0.450 57 E N -0.026 120.045 120.200 -0.216 0.000 2.110 57 E HA -0.259 4.089 4.350 -0.002 0.000 0.193 57 E C 2.069 178.584 176.600 -0.141 0.000 0.988 57 E CA 1.708 58.032 56.400 -0.128 0.000 0.804 57 E CB -0.666 28.973 29.700 -0.103 0.000 0.745 57 E HN 0.509 nan 8.360 nan 0.000 0.458 58 L N -0.487 120.580 121.223 -0.261 0.000 2.046 58 L HA 0.029 4.367 4.340 -0.002 0.000 0.208 58 L C 2.478 179.313 176.870 -0.058 0.000 1.077 58 L CA 1.959 56.681 54.840 -0.197 0.000 0.747 58 L CB -0.539 41.350 42.059 -0.284 0.000 0.896 58 L HN 0.462 nan 8.230 nan 0.000 0.432 59 F N -0.516 119.370 119.950 -0.106 0.000 2.134 59 F HA -0.194 4.331 4.527 -0.003 0.000 0.299 59 F C 2.371 178.186 175.800 0.025 0.000 1.097 59 F CA 0.492 58.451 58.000 -0.068 0.000 1.264 59 F CB -0.435 38.400 39.000 -0.276 0.000 1.001 59 F HN -0.016 nan 8.300 nan 0.000 0.479 60 K N 1.175 121.686 120.400 0.184 0.000 2.057 60 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 60 K C 2.377 179.039 176.600 0.103 0.000 1.049 60 K CA 1.636 58.017 56.287 0.156 0.000 0.931 60 K CB -0.851 31.715 32.500 0.110 0.000 0.714 60 K HN 0.282 nan 8.250 nan 0.000 0.440 61 K N 1.473 121.911 120.400 0.063 0.000 2.057 61 K HA -0.077 4.241 4.320 -0.002 0.000 0.207 61 K C 2.224 178.861 176.600 0.062 0.000 1.049 61 K CA 1.632 57.946 56.287 0.045 0.000 0.931 61 K CB -0.924 31.586 32.500 0.016 0.000 0.714 61 K HN 0.189 nan 8.250 nan 0.000 0.440 62 I N 0.513 121.137 120.570 0.091 0.000 2.286 62 I HA -0.218 3.950 4.170 -0.002 0.000 0.248 62 I C 2.789 178.967 176.117 0.101 0.000 1.115 62 I CA 1.544 62.902 61.300 0.097 0.000 1.392 62 I CB -0.162 37.916 38.000 0.130 0.000 1.065 62 I HN 0.534 nan 8.210 nan 0.000 0.418 63 E N 1.217 121.497 120.200 0.134 0.000 2.153 63 E HA -0.268 4.080 4.350 -0.002 0.000 0.194 63 E C 2.232 178.869 176.600 0.063 0.000 0.988 63 E CA 1.540 58.012 56.400 0.121 0.000 0.811 63 E CB 0.095 29.897 29.700 0.170 0.000 0.746 63 E HN 0.575 nan 8.360 nan 0.000 0.466 64 E N 0.705 120.938 120.200 0.055 0.000 2.085 64 E HA -0.263 4.085 4.350 -0.002 0.000 0.194 64 E C 2.006 178.614 176.600 0.013 0.000 0.994 64 E CA 2.197 58.613 56.400 0.027 0.000 0.801 64 E CB -1.083 28.633 29.700 0.026 0.000 0.743 64 E HN 0.459 nan 8.360 nan 0.000 0.453 65 K N 0.079 120.492 120.400 0.022 0.000 2.007 65 K HA -0.046 4.272 4.320 -0.002 0.000 0.206 65 K C 2.620 179.222 176.600 0.004 0.000 1.047 65 K CA 1.894 58.190 56.287 0.015 0.000 0.937 65 K CB -1.381 31.135 32.500 0.026 0.000 0.718 65 K HN 0.426 nan 8.250 nan 0.000 0.438 66 T N -0.044 114.523 114.554 0.021 0.000 2.708 66 T HA -0.005 4.344 4.350 -0.002 0.000 0.266 66 T C 1.655 176.262 174.700 -0.155 0.000 1.037 66 T CA 2.614 64.725 62.100 0.018 0.000 1.146 66 T CB -0.929 67.999 68.868 0.100 0.000 0.865 66 T HN 1.205 nan 8.240 nan 0.000 0.435 67 N N 0.625 119.241 118.700 -0.140 0.000 2.753 67 N HA -0.230 4.508 4.740 -0.002 0.000 0.251 67 N C -0.027 175.280 175.510 -0.339 0.000 1.097 67 N CA 1.607 54.517 53.050 -0.234 0.000 0.786 67 N CB -2.647 35.662 38.487 -0.296 0.000 1.137 67 N HN 0.841 nan 8.380 nan 0.000 0.566 68 H N -1.392 117.716 119.070 0.064 0.000 2.924 68 H HA 0.427 4.981 4.556 -0.002 0.000 0.333 68 H C 0.761 176.151 175.328 0.103 0.000 0.979 68 H CA -0.338 55.746 56.048 0.060 0.000 1.326 68 H CB 1.690 31.472 29.762 0.034 0.000 1.600 68 H HN 0.411 nan 8.280 nan 0.000 0.520 69 D N 2.313 122.861 120.400 0.247 0.000 2.117 69 D HA -0.144 4.494 4.640 -0.002 0.000 0.198 69 D C 1.608 178.125 176.300 0.361 0.000 0.982 69 D CA 0.755 54.960 54.000 0.341 0.000 0.828 69 D CB -0.315 40.735 40.800 0.416 0.000 0.967 69 D HN 0.349 nan 8.370 nan 0.000 0.464 70 V N 0.660 120.617 119.914 0.072 0.000 2.453 70 V HA -0.169 3.949 4.120 -0.002 0.000 0.247 70 V C 2.816 178.933 176.094 0.038 0.000 1.048 70 V CA 1.023 63.239 62.300 -0.140 0.000 1.049 70 V CB -0.338 31.231 31.823 -0.422 0.000 0.672 70 V HN 0.113 nan 8.190 nan 0.000 0.457 71 V N 0.554 120.490 119.914 0.038 0.000 2.332 71 V HA -0.285 3.833 4.120 -0.002 0.000 0.248 71 V C 2.725 178.876 176.094 0.095 0.000 1.055 71 V CA 2.140 64.460 62.300 0.034 0.000 1.038 71 V CB -1.101 30.764 31.823 0.070 0.000 0.651 71 V HN 0.565 nan 8.190 nan 0.000 0.450 72 A N -0.488 122.436 122.820 0.173 0.000 1.902 72 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 72 A C 2.108 179.783 177.584 0.151 0.000 1.181 72 A CA 1.956 54.100 52.037 0.178 0.000 0.623 72 A CB -0.699 18.438 19.000 0.228 0.000 0.818 72 A HN 0.565 nan 8.150 nan 0.000 0.443 73 F N 0.805 120.749 119.950 -0.009 0.000 2.134 73 F HA -0.156 4.370 4.527 -0.002 0.000 0.299 73 F C 2.120 177.822 175.800 -0.162 0.000 1.097 73 F CA 2.005 59.805 58.000 -0.334 0.000 1.264 73 F CB -0.351 38.646 39.000 -0.006 0.000 1.001 73 F HN 0.019 nan 8.300 nan 0.000 0.479 74 V N 0.918 120.792 119.914 -0.066 0.000 2.343 74 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 74 V C 2.293 178.317 176.094 -0.116 0.000 1.051 74 V CA 2.323 64.567 62.300 -0.093 0.000 1.036 74 V CB -0.740 31.023 31.823 -0.099 0.000 0.654 74 V HN 0.387 nan 8.190 nan 0.000 0.451 75 E N 0.311 120.478 120.200 -0.055 0.000 2.077 75 E HA -0.159 4.189 4.350 -0.002 0.000 0.193 75 E C 2.339 178.915 176.600 -0.041 0.000 0.989 75 E CA 1.289 57.672 56.400 -0.028 0.000 0.800 75 E CB -0.490 29.224 29.700 0.022 0.000 0.746 75 E HN 0.653 nan 8.360 nan 0.000 0.452 76 G N 1.872 110.669 108.800 -0.006 0.000 2.421 76 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.216 76 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.216 76 G C 1.576 176.474 174.900 -0.004 0.000 1.171 76 G CA 0.478 45.644 45.100 0.110 0.000 0.775 76 G HN 0.071 nan 8.290 nan 0.000 0.543 77 I N 1.977 122.401 120.570 -0.244 0.000 2.226 77 I HA -0.102 4.067 4.170 -0.002 0.000 0.245 77 I C 3.083 178.974 176.117 -0.377 0.000 1.100 77 I CA 1.350 62.407 61.300 -0.404 0.000 1.374 77 I CB -1.614 35.882 38.000 -0.840 0.000 1.057 77 I HN 0.243 nan 8.210 nan 0.000 0.413 78 G N 1.042 109.652 108.800 -0.317 0.000 2.469 78 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.220 78 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.220 78 G C 1.769 176.586 174.900 -0.137 0.000 1.136 78 G CA 1.411 46.387 45.100 -0.206 0.000 0.759 78 G HN 0.540 nan 8.290 nan 0.000 0.562 79 S N -0.206 115.433 115.700 -0.102 0.000 2.474 79 S HA 0.066 4.535 4.470 -0.002 0.000 0.235 79 S C 2.193 176.749 174.600 -0.074 0.000 0.997 79 S CA 1.227 59.386 58.200 -0.068 0.000 0.949 79 S CB -0.232 62.943 63.200 -0.041 0.000 0.766 79 S HN 0.387 nan 8.310 nan 0.000 0.517 80 M N 0.769 120.309 119.600 -0.099 0.000 2.465 80 M HA 0.390 4.868 4.480 -0.002 0.000 0.249 80 M C 1.488 177.732 176.300 -0.093 0.000 1.130 80 M CA 0.472 55.719 55.300 -0.088 0.000 1.067 80 M CB 0.024 32.571 32.600 -0.088 0.000 1.394 80 M HN 0.512 nan 8.290 nan 0.000 0.483 81 I N -3.795 116.703 120.570 -0.120 0.000 4.154 81 I HA 0.553 4.721 4.170 -0.002 0.000 0.334 81 I C 0.985 177.061 176.117 -0.069 0.000 1.371 81 I CA -0.167 61.069 61.300 -0.107 0.000 1.110 81 I CB -0.222 37.675 38.000 -0.173 0.000 1.085 81 I HN 0.278 nan 8.210 nan 0.000 0.398 82 G N 2.738 111.500 108.800 -0.065 0.000 2.583 82 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.292 82 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.292 82 G C 0.698 175.572 174.900 -0.044 0.000 1.203 82 G CA 0.653 45.726 45.100 -0.044 0.000 0.987 82 G HN 0.421 nan 8.290 nan 0.000 0.554 83 E N 1.152 121.334 120.200 -0.030 0.000 2.347 83 E HA -0.015 4.334 4.350 -0.002 0.000 0.196 83 E C 1.768 178.342 176.600 -0.044 0.000 1.008 83 E CA 1.006 57.382 56.400 -0.042 0.000 0.852 83 E CB -0.166 29.521 29.700 -0.022 0.000 0.783 83 E HN 0.533 nan 8.360 nan 0.000 0.505 84 D N 0.800 121.207 120.400 0.012 0.000 2.378 84 D HA -0.086 4.553 4.640 -0.002 0.000 0.222 84 D C 1.916 178.247 176.300 0.050 0.000 0.980 84 D CA 0.708 54.765 54.000 0.096 0.000 0.907 84 D CB -0.069 40.800 40.800 0.116 0.000 0.899 84 D HN 0.142 nan 8.370 nan 0.000 0.527 85 S N 0.749 116.433 115.700 -0.028 0.000 2.419 85 S HA -0.191 4.277 4.470 -0.002 0.000 0.235 85 S C 1.832 176.420 174.600 -0.021 0.000 1.019 85 S CA 0.458 58.656 58.200 -0.004 0.000 0.982 85 S CB -0.266 62.909 63.200 -0.043 0.000 0.789 85 S HN 0.258 nan 8.310 nan 0.000 0.490 86 R N 0.263 120.625 120.500 -0.229 0.000 2.139 86 R HA -0.042 4.296 4.340 -0.002 0.000 0.243 86 R C 1.142 177.115 176.300 -0.544 0.000 1.145 86 R CA 1.854 57.675 56.100 -0.466 0.000 0.976 86 R CB -0.543 29.222 30.300 -0.892 0.000 0.866 86 R HN 0.589 nan 8.270 nan 0.000 0.449 87 F N -1.354 118.553 119.950 -0.072 0.000 2.653 87 F HA 0.221 4.746 4.527 -0.002 0.000 0.304 87 F C 0.342 176.195 175.800 0.087 0.000 1.092 87 F CA -0.905 56.990 58.000 -0.176 0.000 1.279 87 F CB 0.457 39.354 39.000 -0.172 0.000 1.044 87 F HN -0.129 nan 8.300 nan 0.000 0.564 88 F N 0.768 120.817 119.950 0.165 0.000 2.404 88 F HA 0.331 4.857 4.527 -0.003 0.000 0.339 88 F C 1.165 177.139 175.800 0.291 0.000 1.105 88 F CA -0.640 57.483 58.000 0.206 0.000 1.087 88 F CB 0.258 39.334 39.000 0.125 0.000 1.143 88 F HN 0.116 nan 8.300 nan 0.000 0.491 89 H N 4.641 123.485 119.070 -0.376 0.000 2.770 89 H HA -0.299 4.255 4.556 -0.003 0.000 0.309 89 H C -1.314 174.051 175.328 0.062 0.000 1.206 89 H CA 0.703 56.643 56.048 -0.180 0.000 1.147 89 H CB -1.185 28.493 29.762 -0.140 0.000 1.422 89 H HN 0.744 nan 8.280 nan 0.000 0.420 90 Y N 0.558 120.856 120.300 -0.002 0.000 2.452 90 Y HA 0.332 4.880 4.550 -0.002 0.000 0.348 90 Y C 1.443 177.370 175.900 0.045 0.000 0.985 90 Y CA 0.982 59.083 58.100 0.001 0.000 1.214 90 Y CB 0.359 38.741 38.460 -0.129 0.000 1.136 90 Y HN 0.461 nan 8.280 nan 0.000 0.523 91 G N 4.774 113.312 108.800 -0.436 0.000 2.179 91 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 91 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 91 G C -0.061 174.701 174.900 -0.231 0.000 0.977 91 G CA 0.187 45.090 45.100 -0.328 0.000 0.641 91 G HN 0.628 nan 8.290 nan 0.000 0.533 92 L N 0.554 121.571 121.223 -0.344 0.000 2.418 92 L HA 0.578 4.917 4.340 -0.002 0.000 0.265 92 L C 1.069 177.732 176.870 -0.345 0.000 1.143 92 L CA 0.013 54.590 54.840 -0.437 0.000 0.809 92 L CB 1.197 42.752 42.059 -0.840 0.000 1.124 92 L HN 0.213 nan 8.230 nan 0.000 0.456 93 T N -0.449 113.979 114.554 -0.209 0.000 2.943 93 T HA 0.164 4.512 4.350 -0.002 0.000 0.284 93 T C 1.155 175.834 174.700 -0.036 0.000 1.015 93 T CA -0.431 61.614 62.100 -0.090 0.000 1.042 93 T CB 1.550 70.367 68.868 -0.085 0.000 1.055 93 T HN 0.660 nan 8.240 nan 0.000 0.500 94 S N 1.593 117.298 115.700 0.009 0.000 2.370 94 S HA -0.095 4.373 4.470 -0.002 0.000 0.226 94 S C 2.252 176.794 174.600 -0.097 0.000 1.033 94 S CA 1.508 59.691 58.200 -0.028 0.000 1.011 94 S CB -0.313 62.835 63.200 -0.088 0.000 0.852 94 S HN 0.722 nan 8.310 nan 0.000 0.457 95 S N 1.310 116.970 115.700 -0.067 0.000 2.474 95 S HA -0.064 4.405 4.470 -0.002 0.000 0.235 95 S C 1.336 175.901 174.600 -0.059 0.000 0.997 95 S CA 0.547 58.715 58.200 -0.053 0.000 0.949 95 S CB -0.336 62.859 63.200 -0.009 0.000 0.766 95 S HN 0.437 nan 8.310 nan 0.000 0.517 96 D N 1.288 121.642 120.400 -0.076 0.000 2.123 96 D HA -0.080 4.558 4.640 -0.002 0.000 0.196 96 D C 1.959 178.214 176.300 -0.074 0.000 0.992 96 D CA 0.950 54.906 54.000 -0.074 0.000 0.833 96 D CB -0.232 40.502 40.800 -0.110 0.000 0.954 96 D HN 0.249 nan 8.370 nan 0.000 0.455 97 V N 0.886 120.728 119.914 -0.120 0.000 2.346 97 V HA -0.148 3.970 4.120 -0.002 0.000 0.244 97 V C 2.665 178.614 176.094 -0.242 0.000 1.037 97 V CA 0.847 63.031 62.300 -0.194 0.000 1.029 97 V CB -0.389 31.237 31.823 -0.329 0.000 0.663 97 V HN 0.137 nan 8.190 nan 0.000 0.454 98 L N -0.045 121.011 121.223 -0.279 0.000 2.017 98 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 98 L C 2.334 179.246 176.870 0.070 0.000 1.073 98 L CA 1.765 56.535 54.840 -0.117 0.000 0.745 98 L CB -0.713 41.304 42.059 -0.070 0.000 0.894 98 L HN 0.319 nan 8.230 nan 0.000 0.432 99 D N -0.985 119.449 120.400 0.056 0.000 2.149 99 D HA -0.111 4.528 4.640 -0.002 0.000 0.201 99 D C 2.234 178.601 176.300 0.112 0.000 0.972 99 D CA 1.326 55.398 54.000 0.121 0.000 0.835 99 D CB -0.171 40.689 40.800 0.099 0.000 0.966 99 D HN 0.216 nan 8.370 nan 0.000 0.476 100 T N 0.453 115.044 114.554 0.063 0.000 2.821 100 T HA -0.080 4.268 4.350 -0.002 0.000 0.267 100 T C 1.990 176.735 174.700 0.074 0.000 1.046 100 T CA 1.320 63.453 62.100 0.056 0.000 1.139 100 T CB -0.193 68.694 68.868 0.032 0.000 0.871 100 T HN 0.170 nan 8.240 nan 0.000 0.454 101 A N 2.138 125.024 122.820 0.110 0.000 1.930 101 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 101 A C 2.262 179.923 177.584 0.128 0.000 1.175 101 A CA 1.227 53.357 52.037 0.154 0.000 0.627 101 A CB -0.500 18.703 19.000 0.340 0.000 0.815 101 A HN 0.337 nan 8.150 nan 0.000 0.443 102 N N 0.199 119.005 118.700 0.177 0.000 2.244 102 N HA -0.068 4.670 4.740 -0.002 0.000 0.183 102 N C 1.901 177.437 175.510 0.043 0.000 1.016 102 N CA 1.375 54.534 53.050 0.183 0.000 0.866 102 N CB -0.272 38.424 38.487 0.348 0.000 0.980 102 N HN 0.428 nan 8.380 nan 0.000 0.430 103 S N 1.204 116.929 115.700 0.041 0.000 2.356 103 S HA 0.007 4.476 4.470 -0.002 0.000 0.223 103 S C 2.122 176.690 174.600 -0.054 0.000 1.032 103 S CA 0.589 58.769 58.200 -0.034 0.000 1.005 103 S CB -0.234 62.967 63.200 0.002 0.000 0.867 103 S HN 0.255 nan 8.310 nan 0.000 0.449 104 L N 1.198 122.406 121.223 -0.026 0.000 2.013 104 L HA -0.238 4.100 4.340 -0.002 0.000 0.212 104 L C 2.819 179.631 176.870 -0.097 0.000 1.073 104 L CA 1.476 56.288 54.840 -0.046 0.000 0.753 104 L CB -0.766 41.278 42.059 -0.025 0.000 0.890 104 L HN 0.345 nan 8.230 nan 0.000 0.432 105 A N -0.124 122.618 122.820 -0.130 0.000 1.902 105 A HA -0.155 4.164 4.320 -0.002 0.000 0.217 105 A C 2.220 179.704 177.584 -0.165 0.000 1.181 105 A CA 1.475 53.350 52.037 -0.269 0.000 0.623 105 A CB -0.674 18.101 19.000 -0.375 0.000 0.818 105 A HN 0.388 nan 8.150 nan 0.000 0.443 106 L N -0.653 120.492 121.223 -0.130 0.000 2.156 106 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 106 L C 2.457 179.302 176.870 -0.040 0.000 1.095 106 L CA 0.581 55.308 54.840 -0.187 0.000 0.770 106 L CB -0.478 41.175 42.059 -0.676 0.000 0.914 106 L HN 0.230 nan 8.230 nan 0.000 0.439 107 V N -0.013 119.870 119.914 -0.052 0.000 2.295 107 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 107 V C 2.554 178.661 176.094 0.022 0.000 1.049 107 V CA 2.001 64.310 62.300 0.014 0.000 1.024 107 V CB -0.354 31.457 31.823 -0.020 0.000 0.648 107 V HN 0.411 nan 8.190 nan 0.000 0.447 108 E N 0.720 120.899 120.200 -0.034 0.000 2.077 108 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 108 E C 2.127 178.710 176.600 -0.028 0.000 0.989 108 E CA 1.702 58.069 56.400 -0.054 0.000 0.800 108 E CB -0.548 29.079 29.700 -0.122 0.000 0.746 108 E HN 0.492 nan 8.360 nan 0.000 0.452 109 A N 0.202 123.024 122.820 0.004 0.000 1.902 109 A HA -0.050 4.268 4.320 -0.002 0.000 0.217 109 A C 2.489 180.159 177.584 0.144 0.000 1.181 109 A CA 1.854 53.949 52.037 0.097 0.000 0.623 109 A CB -1.370 17.809 19.000 0.299 0.000 0.818 109 A HN 0.411 nan 8.150 nan 0.000 0.443 110 G N -0.219 108.709 108.800 0.214 0.000 2.440 110 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.218 110 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.218 110 G C 1.672 176.631 174.900 0.097 0.000 1.154 110 G CA 1.189 46.400 45.100 0.184 0.000 0.767 110 G HN 0.595 nan 8.290 nan 0.000 0.552 111 K N -0.192 120.250 120.400 0.070 0.000 2.097 111 K HA 0.094 4.413 4.320 -0.002 0.000 0.205 111 K C 2.414 179.038 176.600 0.039 0.000 1.050 111 K CA 0.702 57.016 56.287 0.044 0.000 0.938 111 K CB -0.175 32.338 32.500 0.023 0.000 0.718 111 K HN 0.335 nan 8.250 nan 0.000 0.442 112 I N 0.753 121.334 120.570 0.018 0.000 2.202 112 I HA -0.274 3.895 4.170 -0.002 0.000 0.242 112 I C 1.968 178.136 176.117 0.085 0.000 1.091 112 I CA 0.750 62.046 61.300 -0.007 0.000 1.368 112 I CB -0.180 37.732 38.000 -0.146 0.000 1.058 112 I HN 0.087 nan 8.210 nan 0.000 0.410 113 L N 0.038 121.325 121.223 0.107 0.000 2.012 113 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 113 L C 2.444 179.391 176.870 0.129 0.000 1.073 113 L CA 1.795 56.736 54.840 0.169 0.000 0.748 113 L CB -1.404 40.727 42.059 0.121 0.000 0.891 113 L HN 0.257 nan 8.230 nan 0.000 0.431 114 L N 0.312 121.588 121.223 0.088 0.000 2.046 114 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 114 L C 2.732 179.651 176.870 0.082 0.000 1.077 114 L CA 2.412 57.294 54.840 0.071 0.000 0.747 114 L CB -0.996 41.095 42.059 0.053 0.000 0.896 114 L HN 0.390 nan 8.230 nan 0.000 0.432 115 E N -0.704 119.548 120.200 0.087 0.000 2.077 115 E HA -0.245 4.103 4.350 -0.002 0.000 0.193 115 E C 2.281 178.951 176.600 0.116 0.000 0.989 115 E CA 1.722 58.176 56.400 0.090 0.000 0.800 115 E CB -1.380 28.370 29.700 0.083 0.000 0.746 115 E HN 0.795 nan 8.360 nan 0.000 0.452 116 S N -0.237 115.555 115.700 0.152 0.000 2.406 116 S HA -0.006 4.463 4.470 -0.002 0.000 0.228 116 S C 2.115 176.796 174.600 0.134 0.000 1.020 116 S CA 1.234 59.522 58.200 0.146 0.000 0.965 116 S CB -0.168 63.151 63.200 0.198 0.000 0.798 116 S HN 0.377 nan 8.310 nan 0.000 0.488 117 L N 1.535 122.842 121.223 0.139 0.000 2.072 117 L HA 0.189 4.527 4.340 -0.002 0.000 0.205 117 L C 2.342 179.308 176.870 0.161 0.000 1.079 117 L CA 1.653 56.595 54.840 0.171 0.000 0.752 117 L CB -0.653 41.477 42.059 0.118 0.000 0.906 117 L HN 0.198 nan 8.230 nan 0.000 0.436 118 K N -0.442 120.025 120.400 0.111 0.000 2.057 118 K HA -0.185 4.133 4.320 -0.002 0.000 0.207 118 K C 1.914 178.590 176.600 0.127 0.000 1.049 118 K CA 1.797 58.139 56.287 0.092 0.000 0.931 118 K CB -0.180 32.360 32.500 0.067 0.000 0.714 118 K HN 0.444 nan 8.250 nan 0.000 0.440 119 E N 0.187 120.472 120.200 0.140 0.000 2.085 119 E HA -0.214 4.134 4.350 -0.002 0.000 0.194 119 E C 1.872 178.614 176.600 0.236 0.000 0.994 119 E CA 1.031 57.525 56.400 0.157 0.000 0.801 119 E CB -0.198 29.578 29.700 0.126 0.000 0.743 119 E HN 0.192 nan 8.360 nan 0.000 0.453 120 F N 1.488 121.473 119.950 0.058 0.000 2.095 120 F HA -0.241 4.284 4.527 -0.002 0.000 0.298 120 F C 2.198 178.073 175.800 0.125 0.000 1.104 120 F CA 0.717 58.758 58.000 0.068 0.000 1.232 120 F CB -0.762 38.256 39.000 0.030 0.000 0.987 120 F HN 0.056 nan 8.300 nan 0.000 0.475 121 C N 0.466 119.833 119.300 0.112 0.000 2.413 121 C HA -0.192 4.267 4.460 -0.002 0.000 0.277 121 C C 2.526 177.682 174.990 0.276 0.000 1.265 121 C CA 1.262 60.340 59.018 0.100 0.000 1.752 121 C CB -1.164 26.598 27.740 0.036 0.000 1.998 121 C HN 0.452 nan 8.230 nan 0.000 0.489 122 D N 0.480 121.011 120.400 0.219 0.000 2.117 122 D HA -0.103 4.536 4.640 -0.002 0.000 0.197 122 D C 2.186 178.619 176.300 0.222 0.000 0.987 122 D CA 1.055 55.185 54.000 0.218 0.000 0.829 122 D CB -0.524 40.372 40.800 0.160 0.000 0.961 122 D HN 0.288 nan 8.370 nan 0.000 0.460 123 V N 1.003 121.040 119.914 0.205 0.000 2.295 123 V HA -0.206 3.913 4.120 -0.002 0.000 0.246 123 V C 2.636 178.828 176.094 0.162 0.000 1.049 123 V CA 1.127 63.542 62.300 0.192 0.000 1.024 123 V CB -0.444 31.531 31.823 0.253 0.000 0.648 123 V HN 0.169 nan 8.190 nan 0.000 0.447 124 L N -1.066 120.235 121.223 0.130 0.000 2.083 124 L HA -0.233 4.105 4.340 -0.002 0.000 0.209 124 L C 2.382 179.286 176.870 0.056 0.000 1.083 124 L CA 2.027 56.923 54.840 0.092 0.000 0.752 124 L CB -0.566 41.515 42.059 0.036 0.000 0.899 124 L HN 0.545 nan 8.230 nan 0.000 0.433 125 W N 1.453 122.653 121.300 -0.167 0.000 2.358 125 W HA -0.227 4.431 4.660 -0.003 0.000 0.303 125 W C 2.319 178.724 176.519 -0.191 0.000 1.208 125 W CA 1.951 59.047 57.345 -0.416 0.000 1.274 125 W CB 0.024 29.214 29.460 -0.451 0.000 1.138 125 W HN 0.302 nan 8.180 nan 0.000 0.515 126 E N 0.124 120.303 120.200 -0.035 0.000 2.058 126 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 126 E C 2.037 178.535 176.600 -0.170 0.000 0.997 126 E CA 2.057 58.386 56.400 -0.118 0.000 0.801 126 E CB -0.333 29.378 29.700 0.017 0.000 0.746 126 E HN 0.074 nan 8.360 nan 0.000 0.450 127 V N 1.122 121.000 119.914 -0.060 0.000 2.427 127 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 127 V C 2.437 178.500 176.094 -0.051 0.000 1.051 127 V CA 1.635 63.945 62.300 0.016 0.000 1.048 127 V CB -0.662 31.260 31.823 0.166 0.000 0.666 127 V HN 0.423 nan 8.190 nan 0.000 0.456 128 A N 0.267 122.982 122.820 -0.175 0.000 1.902 128 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 128 A C 2.111 179.585 177.584 -0.183 0.000 1.181 128 A CA 1.974 53.900 52.037 -0.186 0.000 0.623 128 A CB -0.630 18.187 19.000 -0.304 0.000 0.818 128 A HN 0.605 nan 8.150 nan 0.000 0.443 129 N N -0.750 117.692 118.700 -0.430 0.000 2.244 129 N HA -0.144 4.595 4.740 -0.002 0.000 0.183 129 N C 1.959 177.181 175.510 -0.481 0.000 1.016 129 N CA 1.204 53.907 53.050 -0.577 0.000 0.866 129 N CB -0.271 37.778 38.487 -0.729 0.000 0.980 129 N HN 0.606 nan 8.380 nan 0.000 0.430 130 R N 0.377 120.611 120.500 -0.443 0.000 2.091 130 R HA -0.135 4.203 4.340 -0.002 0.000 0.238 130 R C 0.588 176.486 176.300 -0.670 0.000 1.136 130 R CA 1.469 57.220 56.100 -0.581 0.000 0.959 130 R CB -0.073 29.791 30.300 -0.727 0.000 0.856 130 R HN 0.290 nan 8.270 nan 0.000 0.437 131 Y N -0.185 120.048 120.300 -0.111 0.000 2.658 131 Y HA 0.215 4.763 4.550 -0.002 0.000 0.276 131 Y C 1.494 177.316 175.900 -0.129 0.000 1.167 131 Y CA -0.488 57.593 58.100 -0.032 0.000 1.230 131 Y CB 0.470 39.041 38.460 0.186 0.000 1.144 131 Y HN 0.020 nan 8.280 nan 0.000 0.529 132 K N 0.116 120.342 120.400 -0.290 0.000 2.074 132 K HA -0.207 4.112 4.320 -0.002 0.000 0.209 132 K C 0.757 177.058 176.600 -0.498 0.000 1.048 132 K CA 1.695 57.622 56.287 -0.601 0.000 0.926 132 K CB -0.013 31.785 32.500 -1.170 0.000 0.713 132 K HN 0.419 nan 8.250 nan 0.000 0.444 133 H N -0.377 118.640 119.070 -0.088 0.000 2.505 133 H HA 0.141 4.695 4.556 -0.002 0.000 0.289 133 H C -0.366 174.989 175.328 0.044 0.000 1.052 133 H CA 0.106 56.137 56.048 -0.027 0.000 1.156 133 H CB 0.349 30.078 29.762 -0.055 0.000 1.507 133 H HN 0.015 nan 8.280 nan 0.000 0.548 134 T N 4.903 119.557 114.554 0.166 0.000 2.737 134 T HA 0.168 4.516 4.350 -0.002 0.000 0.296 134 T C -2.352 172.437 174.700 0.149 0.000 0.922 134 T CA -1.228 60.978 62.100 0.177 0.000 1.079 134 T CB 1.387 70.413 68.868 0.264 0.000 0.892 134 T HN 0.128 nan 8.240 nan 0.000 0.514 135 P HA 0.404 nan 4.420 nan 0.000 0.275 135 P C -0.235 177.100 177.300 0.058 0.000 1.227 135 P CA -0.264 62.895 63.100 0.099 0.000 0.781 135 P CB 0.882 32.643 31.700 0.101 0.000 0.906 136 T N 1.660 116.238 114.554 0.040 0.000 2.821 136 T HA 0.483 4.832 4.350 -0.002 0.000 0.306 136 T C -1.351 173.309 174.700 -0.066 0.000 1.313 136 T CA -0.565 61.528 62.100 -0.012 0.000 1.012 136 T CB 0.628 69.516 68.868 0.033 0.000 1.298 136 T HN 0.130 nan 8.240 nan 0.000 0.502 137 I N 2.928 123.405 120.570 -0.154 0.000 2.352 137 I HA 0.598 4.767 4.170 -0.002 0.000 0.290 137 I C 0.898 176.893 176.117 -0.203 0.000 1.036 137 I CA 0.029 61.173 61.300 -0.261 0.000 1.336 137 I CB 0.438 38.120 38.000 -0.530 0.000 1.407 137 I HN 0.701 nan 8.210 nan 0.000 0.497 138 G N 7.369 116.076 108.800 -0.155 0.000 2.441 138 G HA2 0.364 4.322 3.960 -0.002 0.000 0.243 138 G HA3 0.364 4.322 3.960 -0.002 0.000 0.243 138 G C -0.381 174.456 174.900 -0.104 0.000 1.281 138 G CA -0.565 44.477 45.100 -0.098 0.000 0.854 138 G HN 0.674 nan 8.290 nan 0.000 0.560 139 R N 0.430 120.891 120.500 -0.065 0.000 2.532 139 R HA 0.515 4.854 4.340 -0.002 0.000 0.297 139 R C -0.605 175.660 176.300 -0.058 0.000 0.984 139 R CA -0.652 55.425 56.100 -0.039 0.000 0.884 139 R CB 2.125 32.410 30.300 -0.025 0.000 1.182 139 R HN 0.680 nan 8.270 nan 0.000 0.442 140 T N -0.821 113.697 114.554 -0.061 0.000 2.824 140 T HA 0.274 4.622 4.350 -0.002 0.000 0.282 140 T C 0.183 174.788 174.700 -0.158 0.000 0.993 140 T CA -0.811 61.171 62.100 -0.196 0.000 0.967 140 T CB 0.971 69.701 68.868 -0.230 0.000 0.960 140 T HN 0.828 nan 8.240 nan 0.000 0.441 141 H N 1.301 120.368 119.070 -0.006 0.000 2.899 141 H HA -0.240 4.315 4.556 -0.003 0.000 0.282 141 H C 1.523 176.840 175.328 -0.019 0.000 1.198 141 H CA 1.163 57.205 56.048 -0.009 0.000 1.140 141 H CB -1.828 27.930 29.762 -0.006 0.000 1.317 141 H HN 1.772 nan 8.280 nan 0.000 0.375 142 G N -1.112 107.695 108.800 0.011 0.000 2.155 142 G HA2 -0.291 3.667 3.960 -0.002 0.000 0.257 142 G HA3 -0.291 3.667 3.960 -0.002 0.000 0.257 142 G C 0.255 175.185 174.900 0.051 0.000 0.983 142 G CA 0.455 45.547 45.100 -0.013 0.000 0.676 142 G HN 0.520 nan 8.290 nan 0.000 0.528 143 V N 0.973 120.938 119.914 0.085 0.000 2.628 143 V HA 0.521 4.640 4.120 -0.002 0.000 0.306 143 V C 0.430 176.622 176.094 0.164 0.000 1.045 143 V CA -1.402 60.961 62.300 0.106 0.000 0.905 143 V CB 1.607 33.480 31.823 0.084 0.000 0.997 143 V HN 0.331 nan 8.190 nan 0.000 0.436 144 H N 2.416 121.481 119.070 -0.010 0.000 3.034 144 H HA 0.399 4.953 4.556 -0.003 0.000 0.324 144 H C 0.560 175.847 175.328 -0.069 0.000 1.015 144 H CA 0.710 56.731 56.048 -0.045 0.000 1.429 144 H CB 0.965 30.699 29.762 -0.046 0.000 1.429 144 H HN 0.839 nan 8.280 nan 0.000 0.585 145 A N 3.513 126.327 122.820 -0.010 0.000 2.195 145 A HA 0.326 4.645 4.320 -0.002 0.000 0.212 145 A C -0.109 177.380 177.584 -0.158 0.000 2.368 145 A CA -0.074 51.930 52.037 -0.054 0.000 1.424 145 A CB 0.543 19.521 19.000 -0.036 0.000 1.095 145 A HN 0.642 nan 8.150 nan 0.000 0.516 146 E N -0.160 119.919 120.200 -0.202 0.000 2.343 146 E HA 0.458 4.806 4.350 -0.002 0.000 0.270 146 E C -2.801 173.553 176.600 -0.410 0.000 0.895 146 E CA -2.296 53.861 56.400 -0.405 0.000 0.767 146 E CB 2.023 31.584 29.700 -0.233 0.000 1.248 146 E HN 0.148 nan 8.360 nan 0.000 0.440 147 P HA -0.020 nan 4.420 nan 0.000 0.268 147 P C -0.543 176.701 177.300 -0.093 0.000 1.208 147 P CA 0.315 63.227 63.100 -0.313 0.000 0.777 147 P CB 0.732 32.272 31.700 -0.266 0.000 0.875 148 T N 0.093 114.644 114.554 -0.006 0.000 2.626 148 T HA 0.512 4.861 4.350 -0.002 0.000 0.299 148 T C -1.226 173.523 174.700 0.081 0.000 1.181 148 T CA -0.518 61.621 62.100 0.064 0.000 1.053 148 T CB 0.590 69.479 68.868 0.036 0.000 1.566 148 T HN 0.233 nan 8.240 nan 0.000 0.486 149 S N 0.029 115.782 115.700 0.088 0.000 2.509 149 S HA 0.496 4.965 4.470 -0.002 0.000 0.297 149 S C 0.558 175.213 174.600 0.091 0.000 1.118 149 S CA -0.584 57.680 58.200 0.107 0.000 1.074 149 S CB 0.776 64.042 63.200 0.110 0.000 1.038 149 S HN 0.587 nan 8.310 nan 0.000 0.498 150 F N 4.536 124.464 119.950 -0.036 0.000 2.234 150 F HA 0.156 4.681 4.527 -0.003 0.000 0.299 150 F C 2.061 177.799 175.800 -0.104 0.000 1.087 150 F CA 1.936 59.875 58.000 -0.101 0.000 1.340 150 F CB -0.811 38.108 39.000 -0.135 0.000 1.031 150 F HN 0.753 nan 8.300 nan 0.000 0.500 151 G N 0.469 109.250 108.800 -0.031 0.000 2.440 151 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.218 151 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.218 151 G C 1.626 176.452 174.900 -0.124 0.000 1.154 151 G CA 1.003 46.062 45.100 -0.068 0.000 0.767 151 G HN 0.399 nan 8.290 nan 0.000 0.552 152 L N 0.672 121.870 121.223 -0.043 0.000 2.083 152 L HA 0.087 4.425 4.340 -0.002 0.000 0.209 152 L C 2.687 179.359 176.870 -0.329 0.000 1.083 152 L CA 2.116 56.876 54.840 -0.133 0.000 0.752 152 L CB -0.436 41.630 42.059 0.012 0.000 0.899 152 L HN 0.260 nan 8.230 nan 0.000 0.433 153 K N -1.087 119.063 120.400 -0.417 0.000 2.032 153 K HA -0.154 4.164 4.320 -0.002 0.000 0.209 153 K C 1.872 177.819 176.600 -1.088 0.000 1.048 153 K CA 1.913 57.835 56.287 -0.608 0.000 0.927 153 K CB -0.106 32.042 32.500 -0.588 0.000 0.712 153 K HN 0.253 nan 8.250 nan 0.000 0.441 154 V N 1.988 121.138 119.914 -1.273 0.000 2.407 154 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 154 V C 2.308 178.012 176.094 -0.649 0.000 1.055 154 V CA 1.390 62.932 62.300 -1.263 0.000 1.049 154 V CB -0.393 30.893 31.823 -0.896 0.000 0.662 154 V HN 0.422 nan 8.190 nan 0.000 0.455 155 L N 0.486 121.374 121.223 -0.558 0.000 2.131 155 L HA -0.111 4.227 4.340 -0.002 0.000 0.210 155 L C 2.386 179.057 176.870 -0.331 0.000 1.092 155 L CA 1.782 56.312 54.840 -0.516 0.000 0.759 155 L CB -0.831 40.740 42.059 -0.813 0.000 0.903 155 L HN 0.469 nan 8.230 nan 0.000 0.435 156 G N -0.483 108.139 108.800 -0.297 0.000 2.418 156 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.217 156 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.217 156 G C 1.069 176.009 174.900 0.067 0.000 1.158 156 G CA 0.499 45.537 45.100 -0.103 0.000 0.771 156 G HN 0.379 nan 8.290 nan 0.000 0.545 157 W N -0.064 121.166 121.300 -0.116 0.000 2.355 157 W HA -0.000 4.659 4.660 -0.002 0.000 0.309 157 W C 2.195 178.617 176.519 -0.162 0.000 1.206 157 W CA 0.233 57.505 57.345 -0.122 0.000 1.284 157 W CB -1.672 27.711 29.460 -0.129 0.000 1.145 157 W HN 0.317 nan 8.180 nan 0.000 0.502 158 Y N 1.448 121.709 120.300 -0.065 0.000 2.114 158 Y HA -0.348 4.201 4.550 -0.002 0.000 0.282 158 Y C 2.928 178.737 175.900 -0.151 0.000 1.165 158 Y CA 2.800 60.798 58.100 -0.170 0.000 1.148 158 Y CB -0.946 37.376 38.460 -0.230 0.000 0.972 158 Y HN -0.122 nan 8.280 nan 0.000 0.504 159 S N -0.479 115.123 115.700 -0.162 0.000 2.370 159 S HA -0.275 4.194 4.470 -0.002 0.000 0.226 159 S C 2.093 176.644 174.600 -0.081 0.000 1.033 159 S CA 1.650 59.797 58.200 -0.088 0.000 1.011 159 S CB -0.562 62.711 63.200 0.121 0.000 0.852 159 S HN 0.717 nan 8.310 nan 0.000 0.457 160 E N -0.186 119.990 120.200 -0.039 0.000 2.051 160 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 160 E C 2.093 178.646 176.600 -0.078 0.000 0.991 160 E CA 1.320 57.704 56.400 -0.027 0.000 0.799 160 E CB -0.106 29.607 29.700 0.021 0.000 0.748 160 E HN 0.424 nan 8.360 nan 0.000 0.449 161 M N 0.630 120.149 119.600 -0.135 0.000 2.229 161 M HA -0.101 4.378 4.480 -0.002 0.000 0.264 161 M C 1.956 178.144 176.300 -0.187 0.000 1.063 161 M CA 1.189 56.403 55.300 -0.143 0.000 1.114 161 M CB -0.552 31.925 32.600 -0.206 0.000 1.387 161 M HN 0.010 nan 8.290 nan 0.000 0.420 162 K N 0.244 120.449 120.400 -0.325 0.000 2.097 162 K HA -0.075 4.244 4.320 -0.002 0.000 0.205 162 K C 2.064 178.584 176.600 -0.133 0.000 1.050 162 K CA 0.981 57.098 56.287 -0.284 0.000 0.938 162 K CB -0.339 31.909 32.500 -0.421 0.000 0.718 162 K HN 0.426 nan 8.250 nan 0.000 0.442 163 R N 0.754 121.199 120.500 -0.092 0.000 2.096 163 R HA -0.057 4.282 4.340 -0.002 0.000 0.235 163 R C 1.907 178.185 176.300 -0.037 0.000 1.127 163 R CA 1.077 57.151 56.100 -0.043 0.000 0.968 163 R CB -0.220 30.067 30.300 -0.022 0.000 0.861 163 R HN 0.201 nan 8.270 nan 0.000 0.440 164 N N 0.291 118.965 118.700 -0.044 0.000 2.270 164 N HA -0.084 4.655 4.740 -0.002 0.000 0.181 164 N C 1.853 177.350 175.510 -0.023 0.000 1.016 164 N CA 0.740 53.772 53.050 -0.030 0.000 0.870 164 N CB -0.110 38.366 38.487 -0.019 0.000 0.979 164 N HN 0.001 nan 8.380 nan 0.000 0.431 165 V N 1.883 121.779 119.914 -0.031 0.000 2.287 165 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 165 V C 2.417 178.507 176.094 -0.007 0.000 1.053 165 V CA 1.560 63.851 62.300 -0.016 0.000 1.027 165 V CB -0.381 31.422 31.823 -0.032 0.000 0.646 165 V HN 0.300 nan 8.190 nan 0.000 0.447 166 Q N -0.299 119.494 119.800 -0.012 0.000 2.119 166 Q HA -0.148 4.190 4.340 -0.002 0.000 0.201 166 Q C 2.392 178.409 176.000 0.027 0.000 0.972 166 Q CA 1.448 57.255 55.803 0.006 0.000 0.847 166 Q CB -0.376 28.363 28.738 0.001 0.000 0.903 166 Q HN 0.617 nan 8.270 nan 0.000 0.433 167 R N 0.147 120.658 120.500 0.018 0.000 2.081 167 R HA -0.118 4.221 4.340 -0.002 0.000 0.235 167 R C 2.295 178.617 176.300 0.037 0.000 1.131 167 R CA 0.946 57.066 56.100 0.033 0.000 0.960 167 R CB -0.397 29.894 30.300 -0.014 0.000 0.856 167 R HN 0.110 nan 8.270 nan 0.000 0.436 168 L N 1.630 122.853 121.223 0.000 0.000 2.093 168 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 168 L C 1.647 178.539 176.870 0.037 0.000 1.085 168 L CA 1.762 56.593 54.840 -0.014 0.000 0.755 168 L CB -0.322 41.722 42.059 -0.025 0.000 0.904 168 L HN 0.124 nan 8.230 nan 0.000 0.435 169 E N -0.692 119.535 120.200 0.044 0.000 2.085 169 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 169 E C 2.258 178.910 176.600 0.086 0.000 0.994 169 E CA 1.353 57.787 56.400 0.056 0.000 0.801 169 E CB -0.158 29.565 29.700 0.039 0.000 0.743 169 E HN 0.483 nan 8.360 nan 0.000 0.453 170 R N 0.281 120.847 120.500 0.110 0.000 2.092 170 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 170 R C 2.338 178.782 176.300 0.239 0.000 1.119 170 R CA 1.026 57.216 56.100 0.150 0.000 0.970 170 R CB -0.231 30.178 30.300 0.181 0.000 0.864 170 R HN 0.111 nan 8.270 nan 0.000 0.440 171 A N 1.160 124.165 122.820 0.310 0.000 1.930 171 A HA -0.096 4.223 4.320 -0.002 0.000 0.217 171 A C 2.108 179.902 177.584 0.349 0.000 1.175 171 A CA 0.977 53.259 52.037 0.408 0.000 0.627 171 A CB -0.356 18.738 19.000 0.155 0.000 0.815 171 A HN 0.155 nan 8.150 nan 0.000 0.443 172 I N -0.248 120.463 120.570 0.234 0.000 2.226 172 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 172 I C 2.456 178.661 176.117 0.147 0.000 1.100 172 I CA 1.663 63.092 61.300 0.214 0.000 1.374 172 I CB -0.394 37.687 38.000 0.135 0.000 1.057 172 I HN 0.426 nan 8.210 nan 0.000 0.413 173 E N 0.475 120.746 120.200 0.120 0.000 2.077 173 E HA -0.223 4.125 4.350 -0.002 0.000 0.193 173 E C 2.096 178.791 176.600 0.157 0.000 0.989 173 E CA 1.020 57.475 56.400 0.093 0.000 0.800 173 E CB -0.086 29.656 29.700 0.070 0.000 0.746 173 E HN 0.438 nan 8.360 nan 0.000 0.452 174 E N 0.360 120.640 120.200 0.133 0.000 2.153 174 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 174 E C 2.059 178.734 176.600 0.123 0.000 0.988 174 E CA 1.472 57.918 56.400 0.077 0.000 0.811 174 E CB 0.136 29.824 29.700 -0.021 0.000 0.746 174 E HN 0.281 nan 8.360 nan 0.000 0.466 175 V N -2.192 117.788 119.914 0.110 0.000 3.596 175 V HA 0.192 4.311 4.120 -0.002 0.000 0.289 175 V C 1.221 177.323 176.094 0.015 0.000 1.336 175 V CA 0.104 62.383 62.300 -0.035 0.000 1.137 175 V CB 0.532 32.209 31.823 -0.245 0.000 0.966 175 V HN -0.104 nan 8.190 nan 0.000 0.428 176 S N 0.657 116.397 115.700 0.066 0.000 2.840 176 S HA 0.363 4.832 4.470 -0.002 0.000 0.235 176 S C -0.428 174.018 174.600 -0.256 0.000 0.968 176 S CA 0.001 58.145 58.200 -0.094 0.000 1.026 176 S CB -0.718 62.383 63.200 -0.164 0.000 0.788 176 S HN 0.729 nan 8.310 nan 0.000 0.487 177 Y N 0.449 120.711 120.300 -0.064 0.000 2.350 177 Y HA 0.638 5.187 4.550 -0.002 0.000 0.338 177 Y C 0.761 176.641 175.900 -0.034 0.000 0.961 177 Y CA -0.777 57.295 58.100 -0.048 0.000 1.100 177 Y CB 1.508 39.935 38.460 -0.055 0.000 1.179 177 Y HN 0.160 nan 8.280 nan 0.000 0.454 178 G N 2.021 110.873 108.800 0.087 0.000 3.016 178 G HA2 0.769 4.727 3.960 -0.002 0.000 0.270 178 G HA3 0.769 4.727 3.960 -0.002 0.000 0.270 178 G C -1.559 173.384 174.900 0.073 0.000 1.352 178 G CA -1.191 43.949 45.100 0.067 0.000 1.060 178 G HN 0.543 nan 8.290 nan 0.000 0.538 179 K N -1.312 119.115 120.400 0.044 0.000 2.525 179 K HA 0.581 4.900 4.320 -0.002 0.000 0.254 179 K C -1.612 174.989 176.600 0.002 0.000 0.934 179 K CA -0.827 55.478 56.287 0.031 0.000 0.802 179 K CB 2.277 34.781 32.500 0.008 0.000 1.295 179 K HN 0.241 nan 8.250 nan 0.000 0.433 180 I N 3.538 124.117 120.570 0.015 0.000 2.871 180 I HA 0.091 4.260 4.170 -0.002 0.000 0.284 180 I C 0.077 176.198 176.117 0.007 0.000 1.390 180 I CA -0.447 60.847 61.300 -0.010 0.000 0.958 180 I CB 0.388 38.382 38.000 -0.009 0.000 1.618 180 I HN 0.946 nan 8.210 nan 0.000 0.595 181 S N 0.338 115.955 115.700 -0.137 0.000 2.787 181 S HA 0.515 4.984 4.470 -0.002 0.000 0.255 181 S C 0.879 175.262 174.600 -0.362 0.000 1.051 181 S CA 0.084 58.017 58.200 -0.445 0.000 1.124 181 S CB 1.204 63.945 63.200 -0.765 0.000 1.104 181 S HN 0.828 nan 8.310 nan 0.000 0.623 182 G N 1.640 110.315 108.800 -0.208 0.000 2.693 182 G HA2 0.064 4.022 3.960 -0.002 0.000 0.226 182 G HA3 0.064 4.022 3.960 -0.002 0.000 0.226 182 G C 0.911 175.719 174.900 -0.154 0.000 1.354 182 G CA -0.214 44.785 45.100 -0.169 0.000 0.873 182 G HN 1.250 nan 8.290 nan 0.000 0.562 183 A N -1.132 121.616 122.820 -0.120 0.000 1.884 183 A HA 0.102 4.421 4.320 -0.002 0.000 0.219 183 A C 2.451 179.985 177.584 -0.084 0.000 1.197 183 A CA 4.636 56.620 52.037 -0.089 0.000 0.637 183 A CB -0.790 18.167 19.000 -0.072 0.000 0.827 183 A HN 2.400 nan 8.150 nan 0.000 0.450 184 V N -5.376 114.481 119.914 -0.096 0.000 2.988 184 V HA 0.647 4.766 4.120 -0.002 0.000 0.356 184 V C 0.956 176.978 176.094 -0.120 0.000 1.380 184 V CA 0.476 62.727 62.300 -0.081 0.000 1.184 184 V CB -0.656 31.134 31.823 -0.054 0.000 1.204 184 V HN 1.758 nan 8.190 nan 0.000 0.530 185 G N 2.673 111.354 108.800 -0.198 0.000 2.176 185 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.253 185 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.253 185 G C 0.305 174.945 174.900 -0.434 0.000 0.979 185 G CA 0.444 45.368 45.100 -0.294 0.000 0.641 185 G HN 0.983 nan 8.290 nan 0.000 0.530 186 N N -0.531 117.973 118.700 -0.327 0.000 2.238 186 N HA 0.323 5.062 4.740 -0.002 0.000 0.222 186 N C 0.750 176.201 175.510 -0.097 0.000 1.133 186 N CA -0.350 52.585 53.050 -0.192 0.000 0.854 186 N CB -0.379 38.078 38.487 -0.051 0.000 1.041 186 N HN 0.750 nan 8.380 nan 0.000 0.510 187 Y N -1.821 118.461 120.300 -0.031 0.000 4.409 187 Y HA -0.342 4.207 4.550 -0.002 0.000 0.228 187 Y C 1.775 177.658 175.900 -0.029 0.000 1.108 187 Y CA 0.227 58.306 58.100 -0.035 0.000 1.955 187 Y CB -2.180 36.260 38.460 -0.033 0.000 1.615 187 Y HN 0.340 nan 8.280 nan 0.000 0.665 188 A N 0.513 123.350 122.820 0.029 0.000 1.940 188 A HA -0.239 4.079 4.320 -0.002 0.000 0.219 188 A C 2.012 179.602 177.584 0.011 0.000 1.176 188 A CA 2.271 54.318 52.037 0.018 0.000 0.631 188 A CB -0.320 18.672 19.000 -0.013 0.000 0.814 188 A HN 0.611 nan 8.150 nan 0.000 0.446 189 N N -1.892 116.798 118.700 -0.016 0.000 2.197 189 N HA 0.186 4.924 4.740 -0.002 0.000 0.201 189 N C -0.379 175.115 175.510 -0.025 0.000 1.148 189 N CA 0.690 53.709 53.050 -0.052 0.000 0.883 189 N CB 1.509 39.932 38.487 -0.107 0.000 1.012 189 N HN 0.316 nan 8.380 nan 0.000 0.507 190 V N 1.853 121.795 119.914 0.045 0.000 2.777 190 V HA 0.490 4.609 4.120 -0.002 0.000 0.306 190 V C -2.858 173.322 176.094 0.143 0.000 1.112 190 V CA -2.011 60.351 62.300 0.102 0.000 0.917 190 V CB 2.945 34.801 31.823 0.055 0.000 1.018 190 V HN -0.173 nan 8.190 nan 0.000 0.426 191 P HA 0.376 nan 4.420 nan 0.000 0.275 191 P C -2.337 174.900 177.300 -0.105 0.000 1.228 191 P CA -1.704 61.400 63.100 0.007 0.000 0.786 191 P CB 0.520 32.207 31.700 -0.021 0.000 0.927 192 P HA -0.142 nan 4.420 nan 0.000 0.220 192 P C 0.889 177.987 177.300 -0.336 0.000 1.148 192 P CA 1.436 64.126 63.100 -0.682 0.000 0.803 192 P CB 0.157 31.253 31.700 -1.006 0.000 0.782 193 E N -0.112 119.947 120.200 -0.235 0.000 2.110 193 E HA -0.106 4.242 4.350 -0.002 0.000 0.193 193 E C 2.101 178.589 176.600 -0.187 0.000 0.988 193 E CA 0.886 57.180 56.400 -0.177 0.000 0.804 193 E CB -1.169 28.458 29.700 -0.123 0.000 0.745 193 E HN 0.073 nan 8.360 nan 0.000 0.458 194 V N 0.873 120.654 119.914 -0.222 0.000 2.379 194 V HA -0.226 3.892 4.120 -0.002 0.000 0.245 194 V C 2.347 178.314 176.094 -0.212 0.000 1.044 194 V CA 1.886 64.011 62.300 -0.292 0.000 1.036 194 V CB -0.383 31.099 31.823 -0.567 0.000 0.664 194 V HN 0.314 nan 8.190 nan 0.000 0.453 195 E N 0.465 120.578 120.200 -0.144 0.000 2.058 195 E HA -0.290 4.058 4.350 -0.002 0.000 0.194 195 E C 2.128 178.660 176.600 -0.114 0.000 0.997 195 E CA 1.923 58.282 56.400 -0.069 0.000 0.801 195 E CB -0.093 29.648 29.700 0.070 0.000 0.746 195 E HN 0.721 nan 8.360 nan 0.000 0.450 196 E N 0.317 120.429 120.200 -0.147 0.000 2.077 196 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 196 E C 2.216 178.681 176.600 -0.225 0.000 0.989 196 E CA 1.182 57.487 56.400 -0.157 0.000 0.800 196 E CB 0.049 29.657 29.700 -0.152 0.000 0.746 196 E HN 0.183 nan 8.360 nan 0.000 0.452 197 K N 0.415 120.653 120.400 -0.270 0.000 2.025 197 K HA -0.078 4.241 4.320 -0.002 0.000 0.207 197 K C 2.274 178.474 176.600 -0.667 0.000 1.049 197 K CA 1.019 57.032 56.287 -0.456 0.000 0.933 197 K CB -0.165 32.121 32.500 -0.356 0.000 0.714 197 K HN 0.046 nan 8.250 nan 0.000 0.438 198 A N 1.552 124.163 122.820 -0.349 0.000 1.908 198 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 198 A C 2.137 179.647 177.584 -0.123 0.000 1.181 198 A CA 1.380 53.331 52.037 -0.143 0.000 0.627 198 A CB -0.678 18.308 19.000 -0.024 0.000 0.818 198 A HN 0.168 nan 8.150 nan 0.000 0.445 199 L N 0.305 121.444 121.223 -0.140 0.000 2.109 199 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 199 L C 3.011 179.808 176.870 -0.121 0.000 1.086 199 L CA 1.395 56.180 54.840 -0.092 0.000 0.760 199 L CB -0.498 41.513 42.059 -0.081 0.000 0.910 199 L HN 0.626 nan 8.230 nan 0.000 0.437 200 S N -0.593 114.981 115.700 -0.210 0.000 2.382 200 S HA -0.238 4.231 4.470 -0.002 0.000 0.228 200 S C 1.960 176.502 174.600 -0.098 0.000 1.027 200 S CA 1.016 59.105 58.200 -0.185 0.000 0.991 200 S CB -0.879 62.182 63.200 -0.232 0.000 0.823 200 S HN 0.477 nan 8.310 nan 0.000 0.469 201 Y N 1.509 121.794 120.300 -0.024 0.000 2.274 201 Y HA 0.095 4.643 4.550 -0.003 0.000 0.290 201 Y C 2.142 178.036 175.900 -0.010 0.000 1.145 201 Y CA 0.598 58.691 58.100 -0.012 0.000 1.203 201 Y CB -0.314 38.146 38.460 -0.000 0.000 0.984 201 Y HN 0.250 nan 8.280 nan 0.000 0.533 202 L N -0.745 120.551 121.223 0.122 0.000 2.591 202 L HA 0.174 4.513 4.340 -0.002 0.000 0.228 202 L C 1.549 178.429 176.870 0.017 0.000 1.133 202 L CA 0.645 55.524 54.840 0.065 0.000 0.880 202 L CB -0.405 41.683 42.059 0.048 0.000 1.033 202 L HN 0.449 nan 8.230 nan 0.000 0.450 203 G N 0.660 109.459 108.800 -0.002 0.000 2.137 203 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.237 203 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.237 203 G C -0.035 174.820 174.900 -0.074 0.000 1.002 203 G CA 0.016 45.097 45.100 -0.033 0.000 0.702 203 G HN 0.242 nan 8.290 nan 0.000 0.515 204 L N -1.136 120.032 121.223 -0.092 0.000 2.303 204 L HA 0.712 5.050 4.340 -0.002 0.000 0.266 204 L C 0.506 177.255 176.870 -0.201 0.000 1.011 204 L CA -1.204 53.548 54.840 -0.146 0.000 0.818 204 L CB 1.750 43.750 42.059 -0.097 0.000 1.326 204 L HN -0.026 nan 8.230 nan 0.000 0.435 205 K N 1.232 121.430 120.400 -0.337 0.000 2.166 205 K HA 0.489 4.807 4.320 -0.002 0.000 0.245 205 K C -2.552 173.956 176.600 -0.154 0.000 0.967 205 K CA -1.694 54.395 56.287 -0.330 0.000 0.863 205 K CB 1.731 33.826 32.500 -0.675 0.000 1.107 205 K HN 0.248 nan 8.250 nan 0.000 0.436 206 P HA 0.063 nan 4.420 nan 0.000 0.281 206 P C -0.832 176.620 177.300 0.253 0.000 1.252 206 P CA -0.268 62.886 63.100 0.090 0.000 0.778 206 P CB 0.805 32.536 31.700 0.052 0.000 0.895 207 E N 5.491 125.841 120.200 0.250 0.000 2.465 207 E HA -0.023 4.325 4.350 -0.002 0.000 0.260 207 E C -1.514 175.159 176.600 0.121 0.000 0.980 207 E CA -1.019 55.488 56.400 0.177 0.000 0.927 207 E CB -0.025 29.726 29.700 0.086 0.000 0.934 207 E HN 0.298 nan 8.360 nan 0.000 0.459 208 P HA -0.043 nan 4.420 nan 0.000 0.217 208 P C -0.684 176.655 177.300 0.066 0.000 1.151 208 P CA 0.683 63.822 63.100 0.063 0.000 0.828 208 P CB 0.360 32.074 31.700 0.022 0.000 0.788 209 V N -0.970 118.964 119.914 0.032 0.000 2.524 209 V HA 0.377 4.496 4.120 -0.002 0.000 0.297 209 V C -0.002 176.094 176.094 0.003 0.000 1.035 209 V CA -0.845 61.475 62.300 0.033 0.000 0.867 209 V CB 1.461 33.292 31.823 0.013 0.000 1.004 209 V HN 0.004 nan 8.190 nan 0.000 0.426 210 S N 2.490 118.182 115.700 -0.013 0.000 2.718 210 S HA 0.849 5.317 4.470 -0.002 0.000 0.300 210 S C 0.375 174.939 174.600 -0.060 0.000 1.117 210 S CA 0.014 58.191 58.200 -0.038 0.000 1.002 210 S CB 2.134 65.306 63.200 -0.046 0.000 1.092 210 S HN 0.937 nan 8.310 nan 0.000 0.542 211 T N -1.560 112.966 114.554 -0.046 0.000 2.909 211 T HA 0.294 4.642 4.350 -0.002 0.000 0.251 211 T C 1.271 175.935 174.700 -0.061 0.000 1.119 211 T CA -0.172 61.902 62.100 -0.044 0.000 1.009 211 T CB -0.607 68.256 68.868 -0.008 0.000 2.376 211 T HN 0.623 nan 8.240 nan 0.000 0.526 212 Q N 0.456 120.234 119.800 -0.038 0.000 2.291 212 Q HA 0.066 4.404 4.340 -0.002 0.000 0.205 212 Q C 0.634 176.613 176.000 -0.034 0.000 0.970 212 Q CA 0.697 56.475 55.803 -0.041 0.000 0.876 212 Q CB -0.277 28.451 28.738 -0.016 0.000 0.935 212 Q HN 0.607 nan 8.270 nan 0.000 0.455 213 V N -3.723 116.174 119.914 -0.029 0.000 3.113 213 V HA 0.528 4.646 4.120 -0.002 0.000 0.316 213 V C 0.012 176.096 176.094 -0.017 0.000 1.125 213 V CA -1.244 61.037 62.300 -0.031 0.000 1.026 213 V CB 1.617 33.389 31.823 -0.085 0.000 1.080 213 V HN -0.197 nan 8.190 nan 0.000 0.444 214 V N 3.631 123.557 119.914 0.020 0.000 2.572 214 V HA 0.241 4.360 4.120 -0.002 0.000 0.291 214 V C -1.800 174.342 176.094 0.080 0.000 1.039 214 V CA -0.853 61.489 62.300 0.070 0.000 1.055 214 V CB 0.654 32.571 31.823 0.155 0.000 0.969 214 V HN 0.948 nan 8.190 nan 0.000 0.482 215 P HA 0.100 nan 4.420 nan 0.000 0.265 215 P C -0.065 177.317 177.300 0.138 0.000 1.193 215 P CA -0.250 62.874 63.100 0.041 0.000 0.765 215 P CB 0.767 32.466 31.700 -0.001 0.000 0.823 216 R N 1.852 122.421 120.500 0.115 0.000 2.310 216 R HA -0.018 4.321 4.340 -0.002 0.000 0.202 216 R C 1.564 178.015 176.300 0.252 0.000 0.933 216 R CA 0.533 56.772 56.100 0.231 0.000 1.054 216 R CB -0.587 29.716 30.300 0.006 0.000 0.985 216 R HN 0.547 nan 8.270 nan 0.000 0.489 217 D N -0.459 120.031 120.400 0.150 0.000 2.269 217 D HA -0.179 4.459 4.640 -0.002 0.000 0.208 217 D C 1.164 177.555 176.300 0.151 0.000 0.963 217 D CA 0.696 54.778 54.000 0.136 0.000 0.864 217 D CB -0.010 40.834 40.800 0.073 0.000 0.936 217 D HN 0.182 nan 8.370 nan 0.000 0.505 218 R N -0.032 120.516 120.500 0.080 0.000 2.073 218 R HA -0.095 4.243 4.340 -0.002 0.000 0.234 218 R C 2.319 178.637 176.300 0.030 0.000 1.134 218 R CA 1.485 57.568 56.100 -0.029 0.000 0.952 218 R CB -0.528 29.617 30.300 -0.258 0.000 0.850 218 R HN 0.397 nan 8.270 nan 0.000 0.433 219 H N 0.164 119.317 119.070 0.138 0.000 2.389 219 H HA 0.039 4.594 4.556 -0.002 0.000 0.299 219 H C 1.988 177.467 175.328 0.250 0.000 1.081 219 H CA 1.287 57.432 56.048 0.163 0.000 1.345 219 H CB -0.188 29.716 29.762 0.236 0.000 1.393 219 H HN 0.290 nan 8.280 nan 0.000 0.520 220 A N 0.456 123.484 122.820 0.346 0.000 1.930 220 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 220 A C 2.100 179.827 177.584 0.238 0.000 1.175 220 A CA 1.125 53.320 52.037 0.263 0.000 0.627 220 A CB -0.882 18.241 19.000 0.204 0.000 0.815 220 A HN 0.437 nan 8.150 nan 0.000 0.443 221 F N -1.009 119.023 119.950 0.138 0.000 2.134 221 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 221 F C 2.120 178.008 175.800 0.147 0.000 1.097 221 F CA 1.958 60.023 58.000 0.110 0.000 1.264 221 F CB -0.428 38.615 39.000 0.073 0.000 1.001 221 F HN 0.378 nan 8.300 nan 0.000 0.479 222 Y N 0.544 120.953 120.300 0.183 0.000 2.145 222 Y HA -0.210 4.338 4.550 -0.003 0.000 0.286 222 Y C 1.963 177.869 175.900 0.011 0.000 1.145 222 Y CA 2.047 60.199 58.100 0.087 0.000 1.148 222 Y CB -0.379 38.135 38.460 0.091 0.000 0.981 222 Y HN 0.074 nan 8.280 nan 0.000 0.507 223 L N -1.130 120.273 121.223 0.299 0.000 2.179 223 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 223 L C 2.472 179.375 176.870 0.055 0.000 1.096 223 L CA 1.051 56.012 54.840 0.202 0.000 0.779 223 L CB -0.538 41.694 42.059 0.288 0.000 0.922 223 L HN 0.090 nan 8.230 nan 0.000 0.443 224 S N -0.663 115.029 115.700 -0.013 0.000 2.368 224 S HA -0.178 4.291 4.470 -0.002 0.000 0.225 224 S C 2.036 176.533 174.600 -0.173 0.000 1.030 224 S CA 1.832 59.979 58.200 -0.088 0.000 0.999 224 S CB -0.294 62.819 63.200 -0.145 0.000 0.844 224 S HN 0.430 nan 8.310 nan 0.000 0.459 225 T N 2.782 117.156 114.554 -0.300 0.000 2.684 225 T HA -0.052 4.297 4.350 -0.002 0.000 0.267 225 T C 1.678 176.268 174.700 -0.183 0.000 1.036 225 T CA 1.017 62.940 62.100 -0.295 0.000 1.148 225 T CB -0.418 68.228 68.868 -0.370 0.000 0.863 225 T HN 0.109 nan 8.240 nan 0.000 0.436 226 L N 1.242 122.361 121.223 -0.174 0.000 2.042 226 L HA -0.019 4.320 4.340 -0.002 0.000 0.210 226 L C 2.804 179.651 176.870 -0.038 0.000 1.076 226 L CA 1.627 56.405 54.840 -0.103 0.000 0.749 226 L CB -1.455 40.565 42.059 -0.065 0.000 0.893 226 L HN 0.265 nan 8.230 nan 0.000 0.432 227 A N -0.864 121.943 122.820 -0.022 0.000 1.969 227 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 227 A C 2.335 179.899 177.584 -0.033 0.000 1.169 227 A CA 1.447 53.478 52.037 -0.011 0.000 0.635 227 A CB -0.605 18.395 19.000 0.000 0.000 0.810 227 A HN 0.394 nan 8.150 nan 0.000 0.445 228 I N -0.445 120.092 120.570 -0.054 0.000 2.315 228 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 228 I C 2.265 178.359 176.117 -0.039 0.000 1.117 228 I CA 0.847 62.117 61.300 -0.050 0.000 1.404 228 I CB -0.235 37.724 38.000 -0.068 0.000 1.071 228 I HN 0.146 nan 8.210 nan 0.000 0.419 229 V N 1.178 121.068 119.914 -0.041 0.000 2.295 229 V HA -0.312 3.807 4.120 -0.002 0.000 0.246 229 V C 2.774 178.862 176.094 -0.010 0.000 1.049 229 V CA 2.032 64.320 62.300 -0.018 0.000 1.024 229 V CB -1.160 30.652 31.823 -0.018 0.000 0.648 229 V HN 0.496 nan 8.190 nan 0.000 0.447 230 A N 0.098 122.908 122.820 -0.016 0.000 1.908 230 A HA -0.151 4.167 4.320 -0.002 0.000 0.218 230 A C 2.399 179.963 177.584 -0.034 0.000 1.181 230 A CA 2.258 54.282 52.037 -0.022 0.000 0.627 230 A CB -0.775 18.215 19.000 -0.016 0.000 0.818 230 A HN 0.602 nan 8.150 nan 0.000 0.445 231 A N -0.676 122.125 122.820 -0.033 0.000 1.969 231 A HA 0.200 4.519 4.320 -0.002 0.000 0.218 231 A C 2.357 179.919 177.584 -0.037 0.000 1.169 231 A CA 1.695 53.710 52.037 -0.036 0.000 0.635 231 A CB -1.214 17.768 19.000 -0.030 0.000 0.810 231 A HN 0.701 nan 8.150 nan 0.000 0.445 232 G N 0.198 108.981 108.800 -0.028 0.000 2.418 232 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.217 232 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.217 232 G C 1.500 176.368 174.900 -0.054 0.000 1.158 232 G CA 1.127 46.210 45.100 -0.029 0.000 0.771 232 G HN 0.477 nan 8.290 nan 0.000 0.545 233 I N 0.398 120.949 120.570 -0.031 0.000 2.252 233 I HA -0.137 4.032 4.170 -0.002 0.000 0.245 233 I C 2.634 178.682 176.117 -0.115 0.000 1.102 233 I CA 1.356 62.622 61.300 -0.056 0.000 1.385 233 I CB -0.218 37.748 38.000 -0.057 0.000 1.064 233 I HN 0.291 nan 8.210 nan 0.000 0.414 234 E N 1.426 121.571 120.200 -0.092 0.000 2.097 234 E HA -0.320 4.029 4.350 -0.002 0.000 0.196 234 E C 2.364 178.900 176.600 -0.106 0.000 1.000 234 E CA 1.498 57.843 56.400 -0.093 0.000 0.804 234 E CB -0.059 29.600 29.700 -0.068 0.000 0.740 234 E HN 0.311 nan 8.360 nan 0.000 0.454 235 R N 0.315 120.753 120.500 -0.103 0.000 2.091 235 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 235 R C 2.435 178.609 176.300 -0.210 0.000 1.136 235 R CA 1.800 57.840 56.100 -0.100 0.000 0.959 235 R CB -0.264 29.997 30.300 -0.064 0.000 0.856 235 R HN 0.273 nan 8.270 nan 0.000 0.437 236 I N 0.401 120.723 120.570 -0.412 0.000 2.252 236 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 236 I C 2.554 178.412 176.117 -0.431 0.000 1.102 236 I CA 1.212 62.040 61.300 -0.787 0.000 1.385 236 I CB -0.423 37.029 38.000 -0.913 0.000 1.064 236 I HN 0.298 nan 8.210 nan 0.000 0.414 237 A N 0.411 123.076 122.820 -0.259 0.000 1.933 237 A HA -0.134 4.184 4.320 -0.002 0.000 0.218 237 A C 2.432 179.944 177.584 -0.119 0.000 1.175 237 A CA 1.583 53.526 52.037 -0.157 0.000 0.628 237 A CB -0.871 18.053 19.000 -0.128 0.000 0.814 237 A HN 0.248 nan 8.150 nan 0.000 0.444 238 V N -0.137 119.712 119.914 -0.109 0.000 2.427 238 V HA -0.216 3.903 4.120 -0.002 0.000 0.248 238 V C 2.542 178.612 176.094 -0.040 0.000 1.051 238 V CA 2.320 64.553 62.300 -0.111 0.000 1.048 238 V CB -0.567 31.218 31.823 -0.063 0.000 0.666 238 V HN 0.754 nan 8.190 nan 0.000 0.456 239 E N 0.674 120.914 120.200 0.067 0.000 2.058 239 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 239 E C 1.984 178.708 176.600 0.206 0.000 0.997 239 E CA 1.827 58.366 56.400 0.233 0.000 0.801 239 E CB -0.334 29.567 29.700 0.334 0.000 0.746 239 E HN 0.594 nan 8.360 nan 0.000 0.450 240 I N 0.068 120.702 120.570 0.107 0.000 2.286 240 I HA -0.251 3.917 4.170 -0.002 0.000 0.248 240 I C 2.545 178.701 176.117 0.064 0.000 1.115 240 I CA 1.072 62.443 61.300 0.118 0.000 1.392 240 I CB -0.253 37.789 38.000 0.070 0.000 1.065 240 I HN 0.088 nan 8.210 nan 0.000 0.418 241 R N -0.280 120.212 120.500 -0.014 0.000 2.083 241 R HA -0.174 4.164 4.340 -0.002 0.000 0.237 241 R C 2.412 178.692 176.300 -0.034 0.000 1.137 241 R CA 1.289 57.350 56.100 -0.065 0.000 0.951 241 R CB -0.483 29.717 30.300 -0.167 0.000 0.851 241 R HN 0.435 nan 8.270 nan 0.000 0.434 242 H N 0.517 119.616 119.070 0.048 0.000 2.387 242 H HA -0.068 4.486 4.556 -0.003 0.000 0.299 242 H C 2.096 177.458 175.328 0.057 0.000 1.090 242 H CA 1.246 57.326 56.048 0.053 0.000 1.332 242 H CB -0.060 29.742 29.762 0.067 0.000 1.386 242 H HN 0.186 nan 8.280 nan 0.000 0.516 243 L N 0.254 121.599 121.223 0.204 0.000 2.395 243 L HA -0.081 4.257 4.340 -0.002 0.000 0.218 243 L C 2.275 179.190 176.870 0.076 0.000 1.130 243 L CA 0.636 55.554 54.840 0.130 0.000 0.826 243 L CB -0.141 42.001 42.059 0.137 0.000 0.941 243 L HN 0.207 nan 8.230 nan 0.000 0.451 244 Q N 1.038 120.880 119.800 0.070 0.000 2.392 244 Q HA -0.003 4.336 4.340 -0.002 0.000 0.203 244 Q C 0.900 176.922 176.000 0.036 0.000 0.917 244 Q CA -0.224 55.604 55.803 0.043 0.000 0.939 244 Q CB 0.408 29.167 28.738 0.036 0.000 1.063 244 Q HN 0.421 nan 8.270 nan 0.000 0.516 245 R N -0.645 119.887 120.500 0.054 0.000 2.734 245 R HA 0.066 4.404 4.340 -0.002 0.000 0.266 245 R C 0.342 176.666 176.300 0.039 0.000 1.044 245 R CA 0.625 56.754 56.100 0.048 0.000 1.128 245 R CB 0.313 30.657 30.300 0.074 0.000 1.010 245 R HN -0.173 nan 8.270 nan 0.000 0.461 246 T N 1.683 116.256 114.554 0.031 0.000 2.803 246 T HA -0.110 4.238 4.350 -0.002 0.000 0.269 246 T C 0.818 175.534 174.700 0.027 0.000 1.052 246 T CA 1.924 64.040 62.100 0.028 0.000 1.136 246 T CB -0.131 68.753 68.868 0.028 0.000 0.864 246 T HN 0.666 nan 8.240 nan 0.000 0.467 247 E N 0.034 120.253 120.200 0.030 0.000 2.481 247 E HA 0.095 4.443 4.350 -0.002 0.000 0.195 247 E C 1.708 178.329 176.600 0.035 0.000 1.047 247 E CA 0.104 56.520 56.400 0.026 0.000 0.867 247 E CB 0.145 29.859 29.700 0.024 0.000 0.858 247 E HN 0.305 nan 8.360 nan 0.000 0.513 248 V N -0.817 119.122 119.914 0.041 0.000 2.950 248 V HA 0.073 4.191 4.120 -0.002 0.000 0.231 248 V C 0.827 176.934 176.094 0.022 0.000 1.205 248 V CA 0.073 62.400 62.300 0.045 0.000 1.239 248 V CB -0.074 31.787 31.823 0.064 0.000 1.050 248 V HN 0.199 nan 8.190 nan 0.000 0.498 249 L N 0.830 122.064 121.223 0.019 0.000 3.737 249 L HA -0.288 4.051 4.340 -0.002 0.000 0.418 249 L C 1.192 178.046 176.870 -0.026 0.000 1.216 249 L CA 0.547 55.389 54.840 0.003 0.000 0.915 249 L CB -1.638 40.424 42.059 0.005 0.000 1.834 249 L HN 0.471 nan 8.230 nan 0.000 0.943 250 E N -1.060 119.114 120.200 -0.043 0.000 2.250 250 E HA 0.163 4.512 4.350 -0.002 0.000 0.192 250 E C 0.538 177.039 176.600 -0.164 0.000 0.986 250 E CA 0.527 56.854 56.400 -0.120 0.000 0.849 250 E CB 0.625 30.235 29.700 -0.148 0.000 0.797 250 E HN 0.373 nan 8.360 nan 0.000 0.482 251 V N 0.403 120.270 119.914 -0.077 0.000 3.130 251 V HA 0.330 4.449 4.120 -0.002 0.000 0.310 251 V C -1.061 175.043 176.094 0.016 0.000 1.158 251 V CA -0.947 61.322 62.300 -0.051 0.000 1.029 251 V CB 2.379 34.206 31.823 0.008 0.000 1.057 251 V HN 0.003 nan 8.190 nan 0.000 0.436 252 E N 1.542 121.770 120.200 0.048 0.000 2.274 252 E HA 0.365 4.714 4.350 -0.002 0.000 0.269 252 E C -0.769 175.900 176.600 0.115 0.000 0.891 252 E CA -0.550 55.900 56.400 0.083 0.000 0.784 252 E CB 1.824 31.583 29.700 0.099 0.000 1.225 252 E HN 0.892 nan 8.360 nan 0.000 0.412 253 E N 4.235 124.503 120.200 0.114 0.000 2.404 253 E HA 0.274 4.623 4.350 -0.002 0.000 0.261 253 E C -2.116 174.582 176.600 0.164 0.000 1.074 253 E CA -1.671 54.798 56.400 0.114 0.000 0.917 253 E CB 0.274 30.023 29.700 0.083 0.000 0.965 253 E HN 0.152 nan 8.360 nan 0.000 0.433 254 P HA 0.067 nan 4.420 nan 0.000 0.269 254 P C -0.946 176.421 177.300 0.111 0.000 1.215 254 P CA 0.046 63.167 63.100 0.036 0.000 0.780 254 P CB 0.118 31.802 31.700 -0.026 0.000 0.898 255 F N -3.098 116.860 119.950 0.014 0.000 2.754 255 F HA 0.782 5.307 4.527 -0.002 0.000 0.320 255 F C 1.686 177.493 175.800 0.012 0.000 1.156 255 F CA -0.965 57.041 58.000 0.011 0.000 0.950 255 F CB -0.519 38.486 39.000 0.007 0.000 1.388 255 F HN 0.337 nan 8.300 nan 0.000 0.485 256 R N 0.748 121.445 120.500 0.328 0.000 2.386 256 R HA 0.200 4.538 4.340 -0.002 0.000 0.194 256 R C 1.010 177.348 176.300 0.063 0.000 1.052 256 R CA 4.707 60.937 56.100 0.216 0.000 0.564 256 R CB -2.288 28.199 30.300 0.311 0.000 0.826 256 R HN 2.548 nan 8.270 nan 0.000 0.304 264 A N 1.728 124.579 122.820 0.051 0.000 2.386 264 A HA 0.603 4.922 4.320 -0.002 0.000 0.248 264 A C 0.498 178.039 177.584 -0.072 0.000 1.082 264 A CA -0.356 51.647 52.037 -0.057 0.000 0.789 264 A CB -0.176 18.686 19.000 -0.230 0.000 1.025 264 A HN 0.754 nan 8.150 nan 0.000 0.490 265 M N 2.990 122.524 119.600 -0.110 0.000 2.217 265 M HA 0.133 4.612 4.480 -0.002 0.000 0.352 265 M C -1.216 175.028 176.300 -0.094 0.000 1.376 265 M CA -1.968 53.288 55.300 -0.072 0.000 1.107 265 M CB 0.497 32.996 32.600 -0.168 0.000 1.723 265 M HN 0.514 nan 8.290 nan 0.000 0.461 266 P HA -0.162 nan 4.420 nan 0.000 0.218 266 P C 0.923 178.257 177.300 0.057 0.000 1.149 266 P CA 1.727 64.854 63.100 0.046 0.000 0.817 266 P CB -0.312 31.442 31.700 0.090 0.000 0.785 267 H N -0.847 118.191 119.070 -0.053 0.000 2.539 267 H HA 0.279 4.834 4.556 -0.002 0.000 0.267 267 H C 0.414 175.709 175.328 -0.054 0.000 0.982 267 H CA 0.164 56.186 56.048 -0.044 0.000 1.146 267 H CB -0.314 29.429 29.762 -0.031 0.000 1.382 267 H HN 0.138 nan 8.280 nan 0.000 0.577 268 K N 1.400 121.578 120.400 -0.370 0.000 2.896 268 K HA 0.181 4.499 4.320 -0.002 0.000 0.210 268 K C -0.312 176.146 176.600 -0.235 0.000 1.116 268 K CA -0.334 55.756 56.287 -0.328 0.000 1.050 268 K CB 0.927 33.163 32.500 -0.439 0.000 0.812 268 K HN -0.033 nan 8.250 nan 0.000 0.462 269 K N 1.793 122.079 120.400 -0.191 0.000 2.263 269 K HA 0.225 4.544 4.320 -0.002 0.000 0.282 269 K C -0.547 175.991 176.600 -0.105 0.000 1.089 269 K CA -0.252 55.917 56.287 -0.197 0.000 0.907 269 K CB 0.606 32.992 32.500 -0.190 0.000 1.148 269 K HN 0.146 nan 8.250 nan 0.000 0.470 270 N N 3.424 122.071 118.700 -0.090 0.000 2.443 270 N HA 0.263 5.002 4.740 -0.002 0.000 0.295 270 N C -2.307 173.192 175.510 -0.018 0.000 1.076 270 N CA -1.674 51.348 53.050 -0.047 0.000 0.919 270 N CB 1.529 39.988 38.487 -0.047 0.000 1.176 270 N HN 0.208 nan 8.380 nan 0.000 0.487 271 P HA 0.182 nan 4.420 nan 0.000 0.218 271 P C 0.792 178.092 177.300 -0.001 0.000 1.793 271 P CA -0.194 62.908 63.100 0.003 0.000 0.941 271 P CB 0.004 31.702 31.700 -0.004 0.000 1.919 272 I N 0.334 120.909 120.570 0.009 0.000 2.252 272 I HA -0.154 4.015 4.170 -0.002 0.000 0.245 272 I C 2.025 178.154 176.117 0.020 0.000 1.102 272 I CA 1.514 62.822 61.300 0.013 0.000 1.385 272 I CB -1.875 36.140 38.000 0.025 0.000 1.064 272 I HN 0.105 nan 8.210 nan 0.000 0.414 273 T N 0.449 115.021 114.554 0.029 0.000 2.720 273 T HA -0.191 4.157 4.350 -0.002 0.000 0.268 273 T C 2.108 176.804 174.700 -0.006 0.000 1.037 273 T CA 1.629 63.745 62.100 0.027 0.000 1.144 273 T CB -0.417 68.462 68.868 0.019 0.000 0.864 273 T HN 0.351 nan 8.240 nan 0.000 0.444 274 C N 1.265 120.552 119.300 -0.021 0.000 2.450 274 C HA 0.027 4.485 4.460 -0.002 0.000 0.279 274 C C 2.737 177.696 174.990 -0.053 0.000 1.335 274 C CA 0.184 59.173 59.018 -0.048 0.000 1.749 274 C CB -0.946 26.766 27.740 -0.048 0.000 1.963 274 C HN 0.626 nan 8.230 nan 0.000 0.501 275 E N 0.499 120.675 120.200 -0.040 0.000 2.106 275 E HA -0.208 4.141 4.350 -0.002 0.000 0.192 275 E C 2.379 178.955 176.600 -0.041 0.000 0.984 275 E CA 0.758 57.132 56.400 -0.044 0.000 0.806 275 E CB -0.223 29.458 29.700 -0.032 0.000 0.750 275 E HN 0.550 nan 8.360 nan 0.000 0.458 276 R N 1.076 121.560 120.500 -0.026 0.000 2.073 276 R HA -0.150 4.189 4.340 -0.002 0.000 0.234 276 R C 2.296 178.551 176.300 -0.076 0.000 1.134 276 R CA 1.108 57.184 56.100 -0.040 0.000 0.952 276 R CB -0.245 30.060 30.300 0.009 0.000 0.850 276 R HN 0.160 nan 8.270 nan 0.000 0.433 277 L N 0.173 121.361 121.223 -0.057 0.000 2.079 277 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 277 L C 2.438 179.257 176.870 -0.086 0.000 1.081 277 L CA 1.805 56.600 54.840 -0.075 0.000 0.752 277 L CB -0.633 41.372 42.059 -0.090 0.000 0.896 277 L HN 0.311 nan 8.230 nan 0.000 0.433 278 T N -0.345 114.161 114.554 -0.081 0.000 2.684 278 T HA -0.153 4.196 4.350 -0.002 0.000 0.267 278 T C 1.872 176.525 174.700 -0.079 0.000 1.036 278 T CA 1.410 63.463 62.100 -0.078 0.000 1.148 278 T CB -0.669 68.154 68.868 -0.074 0.000 0.863 278 T HN 0.567 nan 8.240 nan 0.000 0.436 279 G N 1.378 110.130 108.800 -0.081 0.000 2.421 279 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.216 279 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.216 279 G C 1.503 176.337 174.900 -0.110 0.000 1.171 279 G CA 0.464 45.513 45.100 -0.085 0.000 0.775 279 G HN 0.442 nan 8.290 nan 0.000 0.543 280 L N 0.619 121.760 121.223 -0.138 0.000 2.131 280 L HA -0.074 4.265 4.340 -0.002 0.000 0.210 280 L C 3.084 179.890 176.870 -0.106 0.000 1.092 280 L CA 1.140 55.891 54.840 -0.149 0.000 0.759 280 L CB -0.381 41.566 42.059 -0.187 0.000 0.903 280 L HN 0.346 nan 8.230 nan 0.000 0.435 281 S N 0.003 115.649 115.700 -0.090 0.000 2.383 281 S HA -0.191 4.278 4.470 -0.002 0.000 0.229 281 S C 2.099 176.641 174.600 -0.096 0.000 1.030 281 S CA 1.256 59.409 58.200 -0.078 0.000 1.002 281 S CB -0.074 63.084 63.200 -0.069 0.000 0.829 281 S HN 0.357 nan 8.310 nan 0.000 0.467 282 R N -0.027 120.410 120.500 -0.104 0.000 2.096 282 R HA -0.002 4.336 4.340 -0.002 0.000 0.235 282 R C 2.372 178.562 176.300 -0.184 0.000 1.127 282 R CA 1.533 57.562 56.100 -0.118 0.000 0.968 282 R CB -0.271 29.969 30.300 -0.099 0.000 0.861 282 R HN 0.414 nan 8.270 nan 0.000 0.440 283 M N -0.231 119.236 119.600 -0.223 0.000 2.200 283 M HA -0.053 4.426 4.480 -0.002 0.000 0.265 283 M C 2.123 178.053 176.300 -0.618 0.000 1.066 283 M CA 1.380 56.429 55.300 -0.418 0.000 1.127 283 M CB -0.463 31.961 32.600 -0.294 0.000 1.379 283 M HN 0.135 nan 8.290 nan 0.000 0.420 284 M N 0.170 119.608 119.600 -0.270 0.000 2.117 284 M HA -0.168 4.311 4.480 -0.002 0.000 0.262 284 M C 2.125 178.371 176.300 -0.090 0.000 1.065 284 M CA 1.618 56.867 55.300 -0.085 0.000 1.114 284 M CB -1.226 31.382 32.600 0.014 0.000 1.361 284 M HN 0.364 nan 8.290 nan 0.000 0.408 285 R N 0.194 120.622 120.500 -0.120 0.000 2.193 285 R HA 0.168 4.507 4.340 -0.002 0.000 0.213 285 R C 2.022 178.258 176.300 -0.106 0.000 1.055 285 R CA 1.132 57.187 56.100 -0.076 0.000 0.995 285 R CB -0.748 29.515 30.300 -0.061 0.000 0.893 285 R HN 0.194 nan 8.270 nan 0.000 0.459 286 A N 1.146 123.833 122.820 -0.222 0.000 2.019 286 A HA -0.124 4.194 4.320 -0.002 0.000 0.219 286 A C 1.570 179.085 177.584 -0.115 0.000 1.164 286 A CA 0.877 52.788 52.037 -0.210 0.000 0.644 286 A CB -0.830 17.984 19.000 -0.309 0.000 0.805 286 A HN 0.556 nan 8.150 nan 0.000 0.449 287 Y N -0.934 119.369 120.300 0.005 0.000 2.571 287 Y HA -0.065 4.484 4.550 -0.002 0.000 0.294 287 Y C 2.264 178.185 175.900 0.035 0.000 1.141 287 Y CA 0.215 58.327 58.100 0.021 0.000 1.308 287 Y CB -0.069 38.419 38.460 0.048 0.000 1.002 287 Y HN 0.142 nan 8.280 nan 0.000 0.551 288 V N -0.071 119.931 119.914 0.147 0.000 2.307 288 V HA -0.263 3.855 4.120 -0.002 0.000 0.245 288 V C 1.719 177.866 176.094 0.087 0.000 1.045 288 V CA 1.893 64.258 62.300 0.109 0.000 1.024 288 V CB -0.431 31.426 31.823 0.057 0.000 0.651 288 V HN 0.358 nan 8.190 nan 0.000 0.449 289 D N -0.030 120.405 120.400 0.058 0.000 2.104 289 D HA -0.111 4.528 4.640 -0.002 0.000 0.194 289 D C -0.195 176.135 176.300 0.050 0.000 0.994 289 D CA 1.885 55.911 54.000 0.044 0.000 0.830 289 D CB -1.625 39.188 40.800 0.020 0.000 0.959 289 D HN 0.397 nan 8.370 nan 0.000 0.452 290 P HA 0.008 nan 4.420 nan 0.000 0.219 290 P C 1.360 178.696 177.300 0.059 0.000 1.150 290 P CA 1.089 64.214 63.100 0.041 0.000 0.814 290 P CB 0.106 31.824 31.700 0.029 0.000 0.787 291 S N 0.327 116.084 115.700 0.095 0.000 2.382 291 S HA -0.066 4.403 4.470 -0.002 0.000 0.228 291 S C 2.044 176.711 174.600 0.112 0.000 1.027 291 S CA 1.012 59.285 58.200 0.121 0.000 0.991 291 S CB -1.075 62.233 63.200 0.180 0.000 0.823 291 S HN 0.129 nan 8.310 nan 0.000 0.469 292 L N 1.269 122.549 121.223 0.095 0.000 2.093 292 L HA -0.068 4.271 4.340 -0.002 0.000 0.208 292 L C 2.490 179.401 176.870 0.068 0.000 1.085 292 L CA 1.132 56.022 54.840 0.084 0.000 0.755 292 L CB -0.485 41.615 42.059 0.069 0.000 0.904 292 L HN 0.316 nan 8.230 nan 0.000 0.435 293 E N -0.042 120.191 120.200 0.055 0.000 2.268 293 E HA -0.160 4.189 4.350 -0.002 0.000 0.195 293 E C 1.474 178.102 176.600 0.047 0.000 0.995 293 E CA 0.539 56.966 56.400 0.045 0.000 0.836 293 E CB -0.074 29.644 29.700 0.030 0.000 0.763 293 E HN 0.458 nan 8.360 nan 0.000 0.491 294 N N 0.692 119.423 118.700 0.052 0.000 2.512 294 N HA -0.043 4.696 4.740 -0.002 0.000 0.183 294 N C 1.597 177.135 175.510 0.046 0.000 1.073 294 N CA 0.496 53.577 53.050 0.052 0.000 0.911 294 N CB 0.035 38.556 38.487 0.056 0.000 0.964 294 N HN 0.249 nan 8.380 nan 0.000 0.447 295 I N 0.575 121.181 120.570 0.059 0.000 2.252 295 I HA -0.136 4.032 4.170 -0.002 0.000 0.245 295 I C 1.048 177.197 176.117 0.053 0.000 1.102 295 I CA 0.537 61.871 61.300 0.057 0.000 1.385 295 I CB -0.185 37.857 38.000 0.069 0.000 1.064 295 I HN 0.003 nan 8.210 nan 0.000 0.414 296 A N 2.203 125.063 122.820 0.067 0.000 3.063 296 A HA 0.365 4.684 4.320 -0.002 0.000 0.263 296 A C 0.304 177.972 177.584 0.139 0.000 1.736 296 A CA -0.158 51.933 52.037 0.090 0.000 1.408 296 A CB -1.135 17.919 19.000 0.089 0.000 1.108 296 A HN 0.252 nan 8.150 nan 0.000 0.621 297 L N 0.349 121.639 121.223 0.112 0.000 2.452 297 L HA 0.159 4.497 4.340 -0.002 0.000 0.267 297 L C -0.007 177.021 176.870 0.264 0.000 1.188 297 L CA -0.662 54.262 54.840 0.139 0.000 0.821 297 L CB 0.412 42.514 42.059 0.073 0.000 1.102 297 L HN 0.553 nan 8.230 nan 0.000 0.470 298 W N 3.114 124.393 121.300 -0.036 0.000 2.304 298 W HA 0.236 4.894 4.660 -0.003 0.000 0.313 298 W C 1.042 177.541 176.519 -0.033 0.000 1.323 298 W CA -0.330 56.942 57.345 -0.122 0.000 1.223 298 W CB -0.555 28.857 29.460 -0.080 0.000 1.237 298 W HN 0.543 nan 8.180 nan 0.000 0.535 299 H N 1.295 120.467 119.070 0.170 0.000 1.452 299 H HA -0.306 4.249 4.556 -0.002 0.000 0.090 299 H C 0.999 176.372 175.328 0.076 0.000 0.964 299 H CA 1.975 58.075 56.048 0.088 0.000 1.901 299 H CB -0.979 28.832 29.762 0.081 0.000 2.257 299 H HN 0.335 nan 8.280 nan 0.000 0.961 300 E N 2.693 123.025 120.200 0.220 0.000 2.502 300 E HA 0.139 4.488 4.350 -0.002 0.000 0.194 300 E C 0.269 176.922 176.600 0.089 0.000 1.062 300 E CA 0.858 57.321 56.400 0.104 0.000 0.867 300 E CB 0.146 29.877 29.700 0.051 0.000 0.888 300 E HN 0.454 nan 8.360 nan 0.000 0.510 301 R N -1.576 119.003 120.500 0.133 0.000 4.476 301 R HA 0.146 4.484 4.340 -0.002 0.000 0.257 301 R C -2.048 174.331 176.300 0.131 0.000 0.946 301 R CA -0.560 55.608 56.100 0.113 0.000 1.058 301 R CB -0.661 29.689 30.300 0.083 0.000 1.306 301 R HN -0.007 nan 8.270 nan 0.000 0.603 302 D N 0.696 121.155 120.400 0.098 0.000 2.497 302 D HA 0.456 5.095 4.640 -0.002 0.000 0.243 302 D C -0.160 176.162 176.300 0.038 0.000 1.039 302 D CA -1.051 52.956 54.000 0.012 0.000 1.052 302 D CB 1.336 42.031 40.800 -0.175 0.000 1.344 302 D HN 0.554 nan 8.370 nan 0.000 0.553 303 I N 0.717 121.244 120.570 -0.073 0.000 3.891 303 I HA 0.013 4.182 4.170 -0.002 0.000 0.331 303 I C 1.384 177.300 176.117 -0.334 0.000 1.406 303 I CA 0.094 61.267 61.300 -0.212 0.000 1.139 303 I CB -0.183 37.720 38.000 -0.162 0.000 1.056 303 I HN 0.547 nan 8.210 nan 0.000 0.399 304 S N 0.610 116.184 115.700 -0.208 0.000 2.387 304 S HA -0.307 4.161 4.470 -0.002 0.000 0.230 304 S C 2.172 176.652 174.600 -0.200 0.000 1.035 304 S CA 1.737 59.822 58.200 -0.192 0.000 1.014 304 S CB -0.817 62.283 63.200 -0.167 0.000 0.836 304 S HN 0.725 nan 8.310 nan 0.000 0.466 305 H N 0.475 119.475 119.070 -0.116 0.000 2.489 305 H HA 0.081 4.635 4.556 -0.002 0.000 0.293 305 H C 2.165 177.393 175.328 -0.166 0.000 1.066 305 H CA 1.296 57.264 56.048 -0.133 0.000 1.305 305 H CB -0.738 28.944 29.762 -0.132 0.000 1.386 305 H HN 0.556 nan 8.280 nan 0.000 0.551 306 S N 1.244 116.452 115.700 -0.820 0.000 2.368 306 S HA -0.179 4.290 4.470 -0.002 0.000 0.224 306 S C 2.455 176.896 174.600 -0.265 0.000 1.029 306 S CA 1.562 59.461 58.200 -0.502 0.000 0.988 306 S CB -0.451 62.470 63.200 -0.464 0.000 0.838 306 S HN 0.723 nan 8.310 nan 0.000 0.462 307 S N 0.847 116.428 115.700 -0.198 0.000 2.383 307 S HA -0.033 4.436 4.470 -0.002 0.000 0.227 307 S C 1.850 176.457 174.600 0.012 0.000 1.026 307 S CA 1.194 59.353 58.200 -0.069 0.000 0.981 307 S CB -0.935 62.247 63.200 -0.029 0.000 0.818 307 S HN 0.357 nan 8.310 nan 0.000 0.472 308 V N 2.586 122.466 119.914 -0.057 0.000 2.261 308 V HA -0.187 3.932 4.120 -0.002 0.000 0.246 308 V C 2.726 178.744 176.094 -0.126 0.000 1.047 308 V CA 2.271 64.543 62.300 -0.046 0.000 1.015 308 V CB -0.911 30.863 31.823 -0.083 0.000 0.642 308 V HN 0.554 nan 8.190 nan 0.000 0.446 309 E N -0.395 119.601 120.200 -0.340 0.000 2.268 309 E HA -0.182 4.166 4.350 -0.002 0.000 0.195 309 E C 2.407 178.673 176.600 -0.557 0.000 0.995 309 E CA 0.680 56.619 56.400 -0.767 0.000 0.836 309 E CB -0.153 28.865 29.700 -1.136 0.000 0.763 309 E HN 0.531 nan 8.360 nan 0.000 0.491 310 R N -0.315 120.001 120.500 -0.307 0.000 2.120 310 R HA -0.142 4.196 4.340 -0.002 0.000 0.234 310 R C 1.694 177.784 176.300 -0.349 0.000 1.123 310 R CA 1.216 57.148 56.100 -0.281 0.000 0.975 310 R CB -0.152 29.987 30.300 -0.268 0.000 0.866 310 R HN 0.280 nan 8.270 nan 0.000 0.446 311 Y N -0.463 119.691 120.300 -0.244 0.000 2.176 311 Y HA -0.128 4.421 4.550 -0.001 0.000 0.291 311 Y C 2.396 178.073 175.900 -0.371 0.000 1.122 311 Y CA 0.873 58.832 58.100 -0.236 0.000 1.128 311 Y CB -0.327 38.039 38.460 -0.158 0.000 1.005 311 Y HN -0.228 nan 8.280 nan 0.000 0.509 312 V N -0.539 119.229 119.914 -0.243 0.000 2.407 312 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 312 V C 2.061 178.000 176.094 -0.258 0.000 1.041 312 V CA 1.526 63.567 62.300 -0.431 0.000 1.040 312 V CB -0.784 30.885 31.823 -0.256 0.000 0.671 312 V HN 0.372 nan 8.190 nan 0.000 0.455 313 F N 0.569 120.297 119.950 -0.369 0.000 2.075 313 F HA -0.101 4.425 4.527 -0.002 0.000 0.297 313 F C 0.228 175.450 175.800 -0.964 0.000 1.113 313 F CA 1.255 58.974 58.000 -0.469 0.000 1.218 313 F CB -1.593 37.204 39.000 -0.338 0.000 0.984 313 F HN 0.313 nan 8.300 nan 0.000 0.472 314 P HA -0.075 nan 4.420 nan 0.000 0.218 314 P C 0.562 177.475 177.300 -0.645 0.000 1.152 314 P CA 1.421 63.614 63.100 -1.511 0.000 0.826 314 P CB -0.059 31.056 31.700 -0.975 0.000 0.790 315 D N -0.225 119.926 120.400 -0.414 0.000 2.137 315 D HA -0.023 4.616 4.640 -0.002 0.000 0.202 315 D C 2.101 178.335 176.300 -0.109 0.000 0.970 315 D CA 1.322 55.201 54.000 -0.201 0.000 0.837 315 D CB -0.809 39.896 40.800 -0.159 0.000 0.981 315 D HN 0.035 nan 8.370 nan 0.000 0.475 316 A N 0.605 123.291 122.820 -0.223 0.000 1.898 316 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 316 A C 2.337 179.990 177.584 0.116 0.000 1.181 316 A CA 2.492 54.548 52.037 0.032 0.000 0.620 316 A CB -1.036 17.985 19.000 0.036 0.000 0.819 316 A HN 0.377 nan 8.150 nan 0.000 0.442 317 T N -2.238 112.369 114.554 0.087 0.000 2.812 317 T HA -0.155 4.193 4.350 -0.002 0.000 0.264 317 T C 1.910 176.755 174.700 0.242 0.000 1.042 317 T CA 1.454 63.682 62.100 0.214 0.000 1.140 317 T CB -0.412 68.677 68.868 0.368 0.000 0.870 317 T HN 0.569 nan 8.240 nan 0.000 0.445 318 Q N 0.531 120.442 119.800 0.184 0.000 2.123 318 Q HA -0.034 4.304 4.340 -0.002 0.000 0.199 318 Q C 2.631 178.801 176.000 0.284 0.000 0.966 318 Q CA 1.662 57.622 55.803 0.263 0.000 0.845 318 Q CB -0.403 28.450 28.738 0.192 0.000 0.907 318 Q HN 0.538 nan 8.270 nan 0.000 0.439 319 T N 1.729 116.410 114.554 0.212 0.000 2.674 319 T HA -0.122 4.227 4.350 -0.002 0.000 0.265 319 T C 1.759 176.578 174.700 0.198 0.000 1.039 319 T CA 0.743 62.959 62.100 0.193 0.000 1.150 319 T CB -0.259 68.711 68.868 0.170 0.000 0.864 319 T HN 0.215 nan 8.240 nan 0.000 0.427 320 L N -0.164 121.168 121.223 0.181 0.000 2.083 320 L HA -0.135 4.204 4.340 -0.002 0.000 0.209 320 L C 2.398 179.359 176.870 0.152 0.000 1.083 320 L CA 1.671 56.591 54.840 0.134 0.000 0.752 320 L CB -0.379 41.749 42.059 0.115 0.000 0.899 320 L HN 0.321 nan 8.230 nan 0.000 0.433 321 Y N -0.439 119.924 120.300 0.105 0.000 2.145 321 Y HA -0.370 4.178 4.550 -0.003 0.000 0.286 321 Y C 2.515 178.457 175.900 0.071 0.000 1.145 321 Y CA 2.058 60.210 58.100 0.088 0.000 1.148 321 Y CB -0.879 37.659 38.460 0.130 0.000 0.981 321 Y HN 0.273 nan 8.280 nan 0.000 0.507 322 Y N 0.153 120.435 120.300 -0.029 0.000 2.114 322 Y HA -0.370 4.178 4.550 -0.002 0.000 0.282 322 Y C 2.379 178.166 175.900 -0.188 0.000 1.165 322 Y CA 2.423 60.451 58.100 -0.120 0.000 1.148 322 Y CB -0.509 37.970 38.460 0.032 0.000 0.972 322 Y HN 0.181 nan 8.280 nan 0.000 0.504 323 M N -0.513 119.051 119.600 -0.060 0.000 2.080 323 M HA -0.255 4.224 4.480 -0.002 0.000 0.260 323 M C 2.143 178.235 176.300 -0.347 0.000 1.068 323 M CA 2.096 57.291 55.300 -0.176 0.000 1.109 323 M CB -0.521 32.037 32.600 -0.069 0.000 1.342 323 M HN 0.311 nan 8.290 nan 0.000 0.405 324 I N -0.683 119.693 120.570 -0.322 0.000 2.202 324 I HA -0.235 3.933 4.170 -0.002 0.000 0.242 324 I C 2.339 178.122 176.117 -0.556 0.000 1.091 324 I CA 1.002 62.045 61.300 -0.427 0.000 1.368 324 I CB -0.383 37.489 38.000 -0.213 0.000 1.058 324 I HN 0.054 nan 8.210 nan 0.000 0.410 325 V N 0.428 120.017 119.914 -0.542 0.000 2.343 325 V HA -0.276 3.842 4.120 -0.002 0.000 0.247 325 V C 2.497 178.308 176.094 -0.471 0.000 1.051 325 V CA 2.446 64.446 62.300 -0.500 0.000 1.036 325 V CB -0.871 30.588 31.823 -0.606 0.000 0.654 325 V HN 0.472 nan 8.190 nan 0.000 0.451 326 T N 0.342 114.547 114.554 -0.581 0.000 2.737 326 T HA -0.125 4.224 4.350 -0.002 0.000 0.265 326 T C 2.060 176.525 174.700 -0.391 0.000 1.038 326 T CA 1.582 63.372 62.100 -0.517 0.000 1.144 326 T CB -0.426 68.009 68.868 -0.722 0.000 0.866 326 T HN 0.558 nan 8.240 nan 0.000 0.434 327 A N 1.247 123.780 122.820 -0.479 0.000 1.972 327 A HA -0.120 4.199 4.320 -0.002 0.000 0.219 327 A C 2.524 179.821 177.584 -0.477 0.000 1.169 327 A CA 2.008 53.760 52.037 -0.475 0.000 0.635 327 A CB -1.219 17.384 19.000 -0.663 0.000 0.810 327 A HN 0.476 nan 8.150 nan 0.000 0.446 328 T N 0.264 114.436 114.554 -0.636 0.000 2.684 328 T HA -0.177 4.171 4.350 -0.002 0.000 0.267 328 T C 1.976 176.653 174.700 -0.037 0.000 1.036 328 T CA 1.393 63.355 62.100 -0.230 0.000 1.148 328 T CB -0.451 68.313 68.868 -0.173 0.000 0.863 328 T HN 0.691 nan 8.240 nan 0.000 0.436 329 N N 0.778 119.412 118.700 -0.109 0.000 2.188 329 N HA -0.110 4.629 4.740 -0.002 0.000 0.184 329 N C 1.926 177.430 175.510 -0.010 0.000 1.018 329 N CA 1.063 54.083 53.050 -0.050 0.000 0.858 329 N CB -0.131 38.304 38.487 -0.087 0.000 0.989 329 N HN 0.198 nan 8.380 nan 0.000 0.426 330 V N 1.016 120.912 119.914 -0.031 0.000 2.255 330 V HA -0.199 3.919 4.120 -0.002 0.000 0.247 330 V C 2.494 178.651 176.094 0.106 0.000 1.051 330 V CA 1.359 63.672 62.300 0.022 0.000 1.018 330 V CB -0.409 31.407 31.823 -0.011 0.000 0.641 330 V HN 0.154 nan 8.190 nan 0.000 0.445 331 V N -0.309 119.709 119.914 0.172 0.000 2.453 331 V HA -0.186 3.933 4.120 -0.002 0.000 0.247 331 V C 2.522 178.756 176.094 0.233 0.000 1.048 331 V CA 2.035 64.503 62.300 0.279 0.000 1.049 331 V CB -0.781 31.297 31.823 0.425 0.000 0.672 331 V HN 0.470 nan 8.190 nan 0.000 0.457 332 R N 0.524 121.134 120.500 0.183 0.000 2.081 332 R HA -0.140 4.198 4.340 -0.002 0.000 0.235 332 R C 1.572 177.943 176.300 0.118 0.000 1.131 332 R CA 1.789 57.976 56.100 0.144 0.000 0.960 332 R CB -0.046 30.317 30.300 0.105 0.000 0.856 332 R HN 0.498 nan 8.270 nan 0.000 0.436 333 N N 0.491 119.246 118.700 0.092 0.000 2.184 333 N HA 0.041 4.779 4.740 -0.002 0.000 0.206 333 N C 0.040 175.593 175.510 0.071 0.000 1.151 333 N CA 0.030 53.117 53.050 0.062 0.000 0.878 333 N CB 0.437 38.932 38.487 0.014 0.000 1.014 333 N HN 0.324 nan 8.380 nan 0.000 0.512 334 M N 0.111 119.777 119.600 0.109 0.000 2.252 334 M HA 0.283 4.761 4.480 -0.002 0.000 0.333 334 M C 0.396 176.756 176.300 0.100 0.000 1.111 334 M CA -0.040 55.326 55.300 0.111 0.000 1.140 334 M CB 0.025 32.712 32.600 0.146 0.000 1.538 334 M HN -0.162 nan 8.290 nan 0.000 0.448 335 K N 2.819 123.266 120.400 0.078 0.000 2.249 335 K HA 0.589 4.907 4.320 -0.002 0.000 0.280 335 K C -0.914 175.680 176.600 -0.009 0.000 1.033 335 K CA -0.682 55.636 56.287 0.053 0.000 0.946 335 K CB 0.922 33.459 32.500 0.062 0.000 1.005 335 K HN 0.620 nan 8.250 nan 0.000 0.469 336 V N 3.741 123.615 119.914 -0.066 0.000 2.378 336 V HA 0.241 4.359 4.120 -0.002 0.000 0.288 336 V C -0.668 175.290 176.094 -0.225 0.000 1.016 336 V CA -1.219 60.914 62.300 -0.279 0.000 0.840 336 V CB 1.462 32.921 31.823 -0.607 0.000 0.994 336 V HN 0.908 nan 8.190 nan 0.000 0.431 337 N N 4.257 122.821 118.700 -0.226 0.000 2.719 337 N HA 0.210 4.948 4.740 -0.002 0.000 0.243 337 N C 1.014 176.430 175.510 -0.157 0.000 1.104 337 N CA -0.113 52.857 53.050 -0.133 0.000 0.981 337 N CB 1.282 39.715 38.487 -0.091 0.000 1.290 337 N HN 0.653 nan 8.380 nan 0.000 0.513 338 E N 0.661 120.792 120.200 -0.115 0.000 2.077 338 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 338 E C 1.057 177.629 176.600 -0.047 0.000 0.989 338 E CA 1.048 57.396 56.400 -0.087 0.000 0.800 338 E CB 0.284 29.993 29.700 0.014 0.000 0.746 338 E HN 0.404 nan 8.360 nan 0.000 0.452 339 E N 1.252 121.439 120.200 -0.022 0.000 2.077 339 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 339 E C 1.955 178.548 176.600 -0.012 0.000 0.989 339 E CA 1.293 57.691 56.400 -0.005 0.000 0.800 339 E CB -0.061 29.643 29.700 0.006 0.000 0.746 339 E HN -0.026 nan 8.360 nan 0.000 0.452 340 R N -0.204 120.278 120.500 -0.030 0.000 2.096 340 R HA 0.001 4.339 4.340 -0.002 0.000 0.235 340 R C 2.286 178.561 176.300 -0.041 0.000 1.127 340 R CA 1.820 57.903 56.100 -0.029 0.000 0.968 340 R CB -0.389 29.890 30.300 -0.035 0.000 0.861 340 R HN 0.277 nan 8.270 nan 0.000 0.440 341 M N 0.116 119.666 119.600 -0.082 0.000 2.108 341 M HA -0.191 4.288 4.480 -0.002 0.000 0.261 341 M C 2.325 178.601 176.300 -0.040 0.000 1.066 341 M CA 2.088 57.332 55.300 -0.093 0.000 1.107 341 M CB -0.307 32.196 32.600 -0.161 0.000 1.356 341 M HN 0.119 nan 8.290 nan 0.000 0.406 342 K N 0.747 121.139 120.400 -0.013 0.000 2.057 342 K HA -0.207 4.112 4.320 -0.002 0.000 0.206 342 K C 2.047 178.672 176.600 0.042 0.000 1.050 342 K CA 1.507 57.809 56.287 0.025 0.000 0.935 342 K CB -0.049 32.474 32.500 0.039 0.000 0.715 342 K HN 0.146 nan 8.250 nan 0.000 0.439 343 K N 0.461 120.882 120.400 0.035 0.000 2.057 343 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 343 K C 1.646 178.282 176.600 0.061 0.000 1.049 343 K CA 1.694 58.013 56.287 0.052 0.000 0.931 343 K CB -0.040 32.482 32.500 0.037 0.000 0.714 343 K HN 0.115 nan 8.250 nan 0.000 0.440 344 N N 1.089 119.813 118.700 0.040 0.000 2.364 344 N HA -0.126 4.613 4.740 -0.002 0.000 0.183 344 N C 1.636 177.185 175.510 0.065 0.000 1.022 344 N CA 1.025 54.114 53.050 0.065 0.000 0.883 344 N CB -0.155 38.352 38.487 0.033 0.000 0.965 344 N HN 0.316 nan 8.380 nan 0.000 0.438 345 I N 0.230 120.811 120.570 0.017 0.000 2.335 345 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 345 I C 1.170 177.349 176.117 0.104 0.000 1.129 345 I CA 1.214 62.517 61.300 0.006 0.000 1.402 345 I CB -0.128 37.886 38.000 0.023 0.000 1.069 345 I HN -0.032 nan 8.210 nan 0.000 0.424 346 D N 0.160 120.646 120.400 0.143 0.000 2.336 346 D HA -0.022 4.617 4.640 -0.002 0.000 0.228 346 D C 1.656 178.025 176.300 0.114 0.000 1.120 346 D CA 0.037 54.143 54.000 0.177 0.000 0.839 346 D CB 0.198 41.123 40.800 0.208 0.000 0.932 346 D HN 0.056 nan 8.370 nan 0.000 0.509 347 L N 0.350 121.641 121.223 0.114 0.000 2.083 347 L HA -0.059 4.279 4.340 -0.002 0.000 0.209 347 L C 2.035 178.878 176.870 -0.043 0.000 1.083 347 L CA 1.876 56.737 54.840 0.036 0.000 0.752 347 L CB -0.931 41.167 42.059 0.066 0.000 0.899 347 L HN 0.188 nan 8.230 nan 0.000 0.433 348 T N -4.009 110.552 114.554 0.011 0.000 3.219 348 T HA 0.077 4.425 4.350 -0.002 0.000 0.249 348 T C 0.713 175.420 174.700 0.012 0.000 1.099 348 T CA -0.107 61.997 62.100 0.007 0.000 0.988 348 T CB -0.460 68.475 68.868 0.111 0.000 0.999 348 T HN 0.419 nan 8.240 nan 0.000 0.550 349 K N 0.391 120.778 120.400 -0.021 0.000 3.117 349 K HA -0.190 4.128 4.320 -0.002 0.000 0.269 349 K C 1.040 177.757 176.600 0.195 0.000 1.098 349 K CA 0.346 56.551 56.287 -0.137 0.000 0.785 349 K CB -2.085 30.162 32.500 -0.422 0.000 1.242 349 K HN 0.896 nan 8.250 nan 0.000 0.491 350 G N -0.449 108.572 108.800 0.368 0.000 2.218 350 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.216 350 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.216 350 G C 0.638 175.869 174.900 0.550 0.000 0.994 350 G CA 0.163 45.708 45.100 0.742 0.000 0.637 350 G HN 0.203 nan 8.290 nan 0.000 0.505 351 L N 0.890 122.172 121.223 0.098 0.000 2.376 351 L HA 0.038 4.376 4.340 -0.002 0.000 0.219 351 L C 2.782 179.547 176.870 -0.175 0.000 1.133 351 L CA 0.775 55.466 54.840 -0.248 0.000 0.816 351 L CB -0.291 41.624 42.059 -0.238 0.000 0.933 351 L HN 0.216 nan 8.230 nan 0.000 0.449 352 V N -0.374 119.426 119.914 -0.190 0.000 2.568 352 V HA -0.277 3.841 4.120 -0.002 0.000 0.253 352 V C 1.631 177.403 176.094 -0.537 0.000 1.072 352 V CA 1.823 63.865 62.300 -0.429 0.000 1.084 352 V CB -0.603 30.841 31.823 -0.631 0.000 0.676 352 V HN 0.366 nan 8.190 nan 0.000 0.469 353 F N -0.127 119.787 119.950 -0.060 0.000 2.693 353 F HA 0.077 4.602 4.527 -0.002 0.000 0.303 353 F C 2.306 178.067 175.800 -0.064 0.000 1.097 353 F CA 0.478 58.390 58.000 -0.146 0.000 1.330 353 F CB -0.359 38.312 39.000 -0.548 0.000 1.067 353 F HN 0.186 nan 8.300 nan 0.000 0.565 354 S N -0.168 115.595 115.700 0.106 0.000 2.382 354 S HA -0.293 4.176 4.470 -0.002 0.000 0.228 354 S C 2.034 176.695 174.600 0.103 0.000 1.027 354 S CA 1.355 59.653 58.200 0.162 0.000 0.991 354 S CB -0.388 62.754 63.200 -0.097 0.000 0.823 354 S HN 0.392 nan 8.310 nan 0.000 0.469 355 Q N 1.709 121.539 119.800 0.050 0.000 2.124 355 Q HA 0.014 4.353 4.340 -0.002 0.000 0.202 355 Q C 2.299 178.325 176.000 0.043 0.000 0.977 355 Q CA 1.544 57.379 55.803 0.053 0.000 0.850 355 Q CB -0.337 28.438 28.738 0.061 0.000 0.901 355 Q HN 0.646 nan 8.270 nan 0.000 0.429 356 R N -0.839 119.673 120.500 0.021 0.000 2.081 356 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 356 R C 2.264 178.546 176.300 -0.031 0.000 1.131 356 R CA 1.505 57.569 56.100 -0.060 0.000 0.960 356 R CB -0.545 29.661 30.300 -0.156 0.000 0.856 356 R HN 0.182 nan 8.270 nan 0.000 0.436 357 V N 1.974 121.895 119.914 0.011 0.000 2.261 357 V HA -0.259 3.859 4.120 -0.002 0.000 0.246 357 V C 2.437 178.561 176.094 0.051 0.000 1.047 357 V CA 1.678 64.001 62.300 0.038 0.000 1.015 357 V CB -0.566 31.314 31.823 0.095 0.000 0.642 357 V HN 0.308 nan 8.190 nan 0.000 0.446 358 L N -0.604 120.662 121.223 0.072 0.000 1.997 358 L HA -0.258 4.081 4.340 -0.002 0.000 0.216 358 L C 2.407 179.308 176.870 0.051 0.000 1.074 358 L CA 1.942 56.820 54.840 0.063 0.000 0.763 358 L CB -0.244 41.856 42.059 0.068 0.000 0.890 358 L HN 0.286 nan 8.230 nan 0.000 0.434 359 L N -0.468 120.779 121.223 0.039 0.000 2.046 359 L HA -0.258 4.081 4.340 -0.002 0.000 0.208 359 L C 2.652 179.534 176.870 0.020 0.000 1.077 359 L CA 1.288 56.146 54.840 0.031 0.000 0.747 359 L CB -0.597 41.476 42.059 0.023 0.000 0.896 359 L HN 0.247 nan 8.230 nan 0.000 0.432 360 K N 0.946 121.351 120.400 0.008 0.000 2.057 360 K HA -0.152 4.166 4.320 -0.002 0.000 0.207 360 K C 1.961 178.570 176.600 0.015 0.000 1.049 360 K CA 1.571 57.861 56.287 0.005 0.000 0.931 360 K CB -0.472 32.025 32.500 -0.005 0.000 0.714 360 K HN 0.174 nan 8.250 nan 0.000 0.440 361 L N 0.184 121.420 121.223 0.022 0.000 2.083 361 L HA -0.155 4.183 4.340 -0.002 0.000 0.209 361 L C 2.334 179.222 176.870 0.030 0.000 1.083 361 L CA 1.255 56.111 54.840 0.027 0.000 0.752 361 L CB -0.437 41.642 42.059 0.034 0.000 0.899 361 L HN 0.163 nan 8.230 nan 0.000 0.433 362 I N -0.442 120.149 120.570 0.035 0.000 2.179 362 I HA -0.289 3.880 4.170 -0.002 0.000 0.242 362 I C 2.614 178.746 176.117 0.025 0.000 1.088 362 I CA 1.351 62.671 61.300 0.033 0.000 1.357 362 I CB -0.444 37.580 38.000 0.039 0.000 1.051 362 I HN 0.323 nan 8.210 nan 0.000 0.409 363 E N 1.328 121.542 120.200 0.022 0.000 2.130 363 E HA -0.233 4.116 4.350 -0.002 0.000 0.196 363 E C 1.333 177.942 176.600 0.016 0.000 0.998 363 E CA 1.115 57.526 56.400 0.018 0.000 0.806 363 E CB 0.190 29.899 29.700 0.016 0.000 0.738 363 E HN 0.234 nan 8.360 nan 0.000 0.459 364 K N -0.835 119.574 120.400 0.015 0.000 2.504 364 K HA 0.087 4.405 4.320 -0.002 0.000 0.199 364 K C 0.805 177.414 176.600 0.015 0.000 1.028 364 K CA 0.710 57.005 56.287 0.013 0.000 1.164 364 K CB 0.979 33.486 32.500 0.011 0.000 0.877 364 K HN 0.347 nan 8.250 nan 0.000 0.508 365 G N 0.174 108.984 108.800 0.017 0.000 3.330 365 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.197 365 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.197 365 G C 0.120 175.032 174.900 0.020 0.000 1.284 365 G CA -0.578 44.532 45.100 0.017 0.000 0.921 365 G HN 0.168 nan 8.290 nan 0.000 0.466 366 L N 1.761 122.998 121.223 0.023 0.000 2.489 366 L HA 0.409 4.748 4.340 -0.002 0.000 0.285 366 L C 1.293 178.181 176.870 0.031 0.000 1.259 366 L CA 0.888 55.745 54.840 0.028 0.000 0.828 366 L CB 0.277 42.357 42.059 0.034 0.000 1.094 366 L HN 0.370 nan 8.230 nan 0.000 0.524 367 T N -0.193 114.380 114.554 0.033 0.000 2.927 367 T HA 0.402 4.750 4.350 -0.002 0.000 0.281 367 T C 1.218 175.946 174.700 0.047 0.000 0.998 367 T CA 0.157 62.277 62.100 0.033 0.000 1.019 367 T CB 1.549 70.431 68.868 0.025 0.000 1.061 367 T HN 0.709 nan 8.240 nan 0.000 0.518 368 R N 1.453 121.979 120.500 0.045 0.000 2.112 368 R HA -0.096 4.243 4.340 -0.002 0.000 0.242 368 R C 2.671 179.026 176.300 0.092 0.000 1.137 368 R CA 3.179 59.317 56.100 0.064 0.000 0.944 368 R CB -2.066 28.258 30.300 0.040 0.000 0.857 368 R HN 0.883 nan 8.270 nan 0.000 0.435 369 K N 1.202 121.633 120.400 0.053 0.000 2.057 369 K HA -0.136 4.182 4.320 -0.002 0.000 0.206 369 K C 2.205 178.867 176.600 0.104 0.000 1.050 369 K CA 1.822 58.143 56.287 0.057 0.000 0.935 369 K CB -0.500 32.003 32.500 0.004 0.000 0.715 369 K HN 0.837 nan 8.250 nan 0.000 0.439 370 E N 0.063 120.309 120.200 0.077 0.000 2.051 370 E HA -0.080 4.268 4.350 -0.002 0.000 0.192 370 E C 2.525 179.181 176.600 0.093 0.000 0.991 370 E CA 1.005 57.450 56.400 0.075 0.000 0.799 370 E CB -0.289 29.441 29.700 0.051 0.000 0.748 370 E HN 0.573 nan 8.360 nan 0.000 0.449 371 A N 0.914 123.792 122.820 0.095 0.000 1.902 371 A HA -0.232 4.086 4.320 -0.002 0.000 0.217 371 A C 2.070 179.719 177.584 0.107 0.000 1.181 371 A CA 1.497 53.587 52.037 0.088 0.000 0.623 371 A CB -0.932 18.117 19.000 0.081 0.000 0.818 371 A HN 0.405 nan 8.150 nan 0.000 0.443 372 Y N 1.090 121.409 120.300 0.032 0.000 2.114 372 Y HA -0.296 4.252 4.550 -0.003 0.000 0.282 372 Y C 1.932 177.850 175.900 0.029 0.000 1.165 372 Y CA 2.318 60.435 58.100 0.029 0.000 1.148 372 Y CB -0.111 38.357 38.460 0.014 0.000 0.972 372 Y HN 0.364 nan 8.280 nan 0.000 0.504 373 D N 0.014 120.553 120.400 0.231 0.000 2.178 373 D HA -0.152 4.486 4.640 -0.002 0.000 0.202 373 D C 2.211 178.539 176.300 0.046 0.000 0.974 373 D CA 1.567 55.651 54.000 0.140 0.000 0.841 373 D CB -0.282 40.596 40.800 0.129 0.000 0.953 373 D HN 0.460 nan 8.370 nan 0.000 0.478 374 I N 0.279 120.877 120.570 0.046 0.000 2.226 374 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 374 I C 2.426 178.565 176.117 0.038 0.000 1.100 374 I CA 0.616 61.939 61.300 0.038 0.000 1.374 374 I CB -0.084 37.941 38.000 0.042 0.000 1.057 374 I HN -0.126 nan 8.210 nan 0.000 0.413 375 V N 0.167 120.090 119.914 0.014 0.000 2.358 375 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 375 V C 2.465 178.554 176.094 -0.009 0.000 1.047 375 V CA 1.655 63.998 62.300 0.073 0.000 1.035 375 V CB -0.620 31.215 31.823 0.020 0.000 0.658 375 V HN 0.484 nan 8.190 nan 0.000 0.452 376 Q N 0.461 120.145 119.800 -0.193 0.000 2.084 376 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 376 Q C 2.476 178.422 176.000 -0.091 0.000 0.978 376 Q CA 2.530 58.200 55.803 -0.222 0.000 0.844 376 Q CB -0.119 28.448 28.738 -0.285 0.000 0.898 376 Q HN 0.682 nan 8.270 nan 0.000 0.426 377 R N 0.884 121.361 120.500 -0.037 0.000 2.073 377 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 377 R C 1.816 178.092 176.300 -0.040 0.000 1.134 377 R CA 1.873 57.957 56.100 -0.026 0.000 0.952 377 R CB -1.655 28.643 30.300 -0.003 0.000 0.850 377 R HN 0.554 nan 8.270 nan 0.000 0.433 378 N N 0.233 118.951 118.700 0.030 0.000 2.309 378 N HA 0.030 4.768 4.740 -0.002 0.000 0.182 378 N C 2.021 177.596 175.510 0.110 0.000 1.018 378 N CA 1.224 54.311 53.050 0.063 0.000 0.876 378 N CB -0.032 38.597 38.487 0.237 0.000 0.972 378 N HN 0.583 nan 8.380 nan 0.000 0.434 379 A N 0.429 123.297 122.820 0.080 0.000 1.930 379 A HA -0.044 4.275 4.320 -0.002 0.000 0.217 379 A C 2.038 179.583 177.584 -0.064 0.000 1.175 379 A CA 0.862 52.840 52.037 -0.099 0.000 0.627 379 A CB -0.539 18.313 19.000 -0.247 0.000 0.815 379 A HN 0.228 nan 8.150 nan 0.000 0.443 380 L N -0.119 121.057 121.223 -0.078 0.000 2.072 380 L HA -0.074 4.265 4.340 -0.002 0.000 0.205 380 L C 2.220 179.073 176.870 -0.028 0.000 1.079 380 L CA 2.054 56.869 54.840 -0.041 0.000 0.752 380 L CB -0.476 41.548 42.059 -0.060 0.000 0.906 380 L HN 0.341 nan 8.230 nan 0.000 0.436 381 K N -1.296 118.999 120.400 -0.175 0.000 2.032 381 K HA -0.150 4.169 4.320 -0.002 0.000 0.209 381 K C 1.870 178.323 176.600 -0.244 0.000 1.048 381 K CA 1.975 58.057 56.287 -0.341 0.000 0.927 381 K CB -0.630 31.354 32.500 -0.859 0.000 0.712 381 K HN 0.341 nan 8.250 nan 0.000 0.441 382 T N 0.720 115.171 114.554 -0.172 0.000 2.635 382 T HA -0.224 4.124 4.350 -0.002 0.000 0.267 382 T C 1.259 176.049 174.700 0.149 0.000 1.040 382 T CA 1.309 63.505 62.100 0.160 0.000 1.156 382 T CB -0.372 68.636 68.868 0.233 0.000 0.863 382 T HN 0.444 nan 8.240 nan 0.000 0.430 383 W N 2.231 123.490 121.300 -0.069 0.000 2.363 383 W HA -0.078 4.581 4.660 -0.003 0.000 0.296 383 W C 0.958 177.452 176.519 -0.042 0.000 1.212 383 W CA 0.872 58.175 57.345 -0.069 0.000 1.260 383 W CB -0.196 29.209 29.460 -0.090 0.000 1.131 383 W HN 0.221 nan 8.180 nan 0.000 0.530 384 N N 0.585 119.365 118.700 0.134 0.000 2.314 384 N HA -0.024 4.714 4.740 -0.002 0.000 0.200 384 N C 0.009 175.535 175.510 0.028 0.000 1.135 384 N CA 0.863 53.946 53.050 0.055 0.000 0.835 384 N CB 0.523 39.066 38.487 0.093 0.000 0.989 384 N HN 0.039 nan 8.380 nan 0.000 0.478 385 S N -1.537 114.186 115.700 0.040 0.000 2.776 385 S HA 0.389 4.857 4.470 -0.002 0.000 0.292 385 S C 0.371 175.003 174.600 0.054 0.000 1.187 385 S CA -0.687 57.559 58.200 0.077 0.000 0.834 385 S CB 1.771 65.081 63.200 0.184 0.000 1.199 385 S HN -0.084 nan 8.310 nan 0.000 0.514 386 E N 0.456 120.700 120.200 0.073 0.000 2.447 386 E HA 0.203 4.552 4.350 -0.002 0.000 0.195 386 E C 0.653 177.333 176.600 0.133 0.000 1.028 386 E CA 0.377 56.816 56.400 0.066 0.000 0.876 386 E CB 0.073 29.804 29.700 0.053 0.000 0.885 386 E HN 0.709 nan 8.360 nan 0.000 0.500 387 K N 1.039 121.540 120.400 0.168 0.000 2.218 387 K HA 0.170 4.489 4.320 -0.002 0.000 0.276 387 K C -0.658 176.107 176.600 0.274 0.000 1.022 387 K CA -0.313 56.057 56.287 0.139 0.000 0.946 387 K CB 0.067 32.446 32.500 -0.203 0.000 1.000 387 K HN 0.069 nan 8.250 nan 0.000 0.468 388 H N 0.337 119.449 119.070 0.069 0.000 2.679 388 H HA 0.228 4.782 4.556 -0.002 0.000 0.369 388 H C 1.023 176.534 175.328 0.306 0.000 1.178 388 H CA -0.325 55.825 56.048 0.170 0.000 1.419 388 H CB 0.495 30.302 29.762 0.075 0.000 1.458 388 H HN 0.699 nan 8.280 nan 0.000 0.605 389 F N 1.105 121.235 119.950 0.301 0.000 2.095 389 F HA -0.227 4.299 4.527 -0.002 0.000 0.298 389 F C 2.159 178.093 175.800 0.223 0.000 1.104 389 F CA 0.898 59.097 58.000 0.331 0.000 1.232 389 F CB 0.023 39.250 39.000 0.379 0.000 0.987 389 F HN 0.458 nan 8.300 nan 0.000 0.475 390 L N 0.749 121.965 121.223 -0.012 0.000 2.012 390 L HA -0.247 4.091 4.340 -0.002 0.000 0.210 390 L C 2.780 179.516 176.870 -0.222 0.000 1.073 390 L CA 2.179 56.753 54.840 -0.444 0.000 0.748 390 L CB -1.129 40.443 42.059 -0.812 0.000 0.891 390 L HN 0.400 nan 8.230 nan 0.000 0.431 391 E N -0.598 119.526 120.200 -0.127 0.000 2.077 391 E HA -0.314 4.035 4.350 -0.002 0.000 0.193 391 E C 1.728 178.240 176.600 -0.147 0.000 0.989 391 E CA 1.721 58.028 56.400 -0.156 0.000 0.800 391 E CB -1.322 28.269 29.700 -0.182 0.000 0.746 391 E HN 0.688 nan 8.360 nan 0.000 0.452 392 Y N 0.495 120.799 120.300 0.007 0.000 2.128 392 Y HA -0.148 4.400 4.550 -0.002 0.000 0.284 392 Y C 2.578 178.452 175.900 -0.043 0.000 1.154 392 Y CA 1.672 59.782 58.100 0.016 0.000 1.149 392 Y CB -0.251 38.267 38.460 0.096 0.000 0.976 392 Y HN 0.143 nan 8.280 nan 0.000 0.505 393 L N -0.720 120.519 121.223 0.027 0.000 2.046 393 L HA -0.251 4.087 4.340 -0.002 0.000 0.208 393 L C 2.231 179.069 176.870 -0.054 0.000 1.077 393 L CA 1.116 55.910 54.840 -0.076 0.000 0.747 393 L CB -0.660 41.263 42.059 -0.227 0.000 0.896 393 L HN 0.278 nan 8.230 nan 0.000 0.432 394 L N -0.457 120.719 121.223 -0.078 0.000 2.131 394 L HA -0.187 4.152 4.340 -0.002 0.000 0.210 394 L C 2.137 178.982 176.870 -0.042 0.000 1.092 394 L CA 1.205 56.002 54.840 -0.072 0.000 0.759 394 L CB -0.297 41.702 42.059 -0.100 0.000 0.903 394 L HN 0.306 nan 8.230 nan 0.000 0.435 395 E N -1.192 118.992 120.200 -0.027 0.000 2.489 395 E HA -0.049 4.300 4.350 -0.002 0.000 0.193 395 E C 0.254 176.870 176.600 0.025 0.000 1.057 395 E CA -0.193 56.204 56.400 -0.006 0.000 0.866 395 E CB 0.166 29.861 29.700 -0.009 0.000 0.916 395 E HN 0.256 nan 8.360 nan 0.000 0.500 396 D N 0.673 121.092 120.400 0.032 0.000 2.312 396 D HA 0.026 4.664 4.640 -0.002 0.000 0.252 396 D C 1.047 177.358 176.300 0.019 0.000 1.150 396 D CA 0.348 54.371 54.000 0.038 0.000 0.870 396 D CB 1.212 42.037 40.800 0.043 0.000 1.153 396 D HN 0.191 nan 8.370 nan 0.000 0.457 397 E N 3.100 123.312 120.200 0.021 0.000 2.106 397 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 397 E C 1.837 178.444 176.600 0.012 0.000 0.984 397 E CA 1.943 58.351 56.400 0.014 0.000 0.806 397 E CB -1.061 28.648 29.700 0.015 0.000 0.750 397 E HN 0.753 nan 8.360 nan 0.000 0.458 398 E N 0.327 120.537 120.200 0.016 0.000 2.077 398 E HA -0.036 4.313 4.350 -0.002 0.000 0.193 398 E C 2.451 179.058 176.600 0.012 0.000 0.989 398 E CA 1.369 57.779 56.400 0.016 0.000 0.800 398 E CB -1.047 28.666 29.700 0.021 0.000 0.746 398 E HN 0.455 nan 8.360 nan 0.000 0.452 399 V N 1.295 121.215 119.914 0.009 0.000 2.295 399 V HA -0.176 3.942 4.120 -0.002 0.000 0.246 399 V C 3.104 179.197 176.094 -0.002 0.000 1.049 399 V CA 2.793 65.094 62.300 0.002 0.000 1.024 399 V CB -1.114 30.704 31.823 -0.009 0.000 0.648 399 V HN 0.730 nan 8.190 nan 0.000 0.447 400 K N 0.496 120.894 120.400 -0.003 0.000 2.211 400 K HA -0.214 4.105 4.320 -0.002 0.000 0.204 400 K C 2.211 178.809 176.600 -0.003 0.000 1.047 400 K CA 2.188 58.471 56.287 -0.006 0.000 0.935 400 K CB -1.215 31.282 32.500 -0.006 0.000 0.728 400 K HN 0.659 nan 8.250 nan 0.000 0.452 401 K N 0.305 120.706 120.400 0.001 0.000 2.459 401 K HA 0.400 4.718 4.320 -0.002 0.000 0.193 401 K C 1.995 178.597 176.600 0.003 0.000 1.030 401 K CA 1.108 57.397 56.287 0.003 0.000 1.026 401 K CB -0.261 32.243 32.500 0.005 0.000 0.809 401 K HN 0.472 nan 8.250 nan 0.000 0.504 402 L N -1.130 120.095 121.223 0.003 0.000 2.685 402 L HA 0.300 4.639 4.340 -0.002 0.000 0.235 402 L C 0.402 177.274 176.870 0.003 0.000 1.070 402 L CA 0.038 54.881 54.840 0.005 0.000 0.888 402 L CB 1.675 43.739 42.059 0.008 0.000 1.203 402 L HN 0.188 nan 8.230 nan 0.000 0.499 403 V N -0.706 119.208 119.914 -0.000 0.000 2.888 403 V HA 0.499 4.617 4.120 -0.002 0.000 0.309 403 V C -0.123 175.967 176.094 -0.006 0.000 1.114 403 V CA -0.419 61.880 62.300 -0.002 0.000 0.940 403 V CB 1.994 33.818 31.823 0.001 0.000 1.021 403 V HN 0.260 nan 8.190 nan 0.000 0.426 404 T N 2.139 116.689 114.554 -0.007 0.000 2.860 404 T HA 0.219 4.567 4.350 -0.002 0.000 0.299 404 T C 1.028 175.719 174.700 -0.015 0.000 1.045 404 T CA 0.623 62.717 62.100 -0.011 0.000 1.071 404 T CB 0.970 69.833 68.868 -0.010 0.000 0.985 404 T HN 1.035 nan 8.240 nan 0.000 0.537 405 K N 1.095 121.481 120.400 -0.023 0.000 2.063 405 K HA -0.154 4.165 4.320 -0.002 0.000 0.208 405 K C 2.716 179.298 176.600 -0.030 0.000 1.048 405 K CA 1.980 58.247 56.287 -0.034 0.000 0.928 405 K CB -0.909 31.566 32.500 -0.042 0.000 0.713 405 K HN 0.851 nan 8.250 nan 0.000 0.442 406 E N 1.364 121.550 120.200 -0.023 0.000 2.085 406 E HA -0.262 4.086 4.350 -0.002 0.000 0.194 406 E C 1.782 178.378 176.600 -0.007 0.000 0.994 406 E CA 1.841 58.230 56.400 -0.017 0.000 0.801 406 E CB -0.661 29.030 29.700 -0.014 0.000 0.743 406 E HN 0.663 nan 8.360 nan 0.000 0.453 407 E N -0.734 119.464 120.200 -0.004 0.000 2.051 407 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 407 E C 2.215 178.824 176.600 0.015 0.000 0.991 407 E CA 1.035 57.436 56.400 0.002 0.000 0.799 407 E CB -0.126 29.574 29.700 -0.000 0.000 0.748 407 E HN 0.371 nan 8.360 nan 0.000 0.449 408 L N 1.715 122.950 121.223 0.020 0.000 2.017 408 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 408 L C 1.834 178.780 176.870 0.127 0.000 1.073 408 L CA 1.838 56.715 54.840 0.061 0.000 0.745 408 L CB -0.387 41.682 42.059 0.017 0.000 0.894 408 L HN 0.062 nan 8.230 nan 0.000 0.432 409 E N -0.655 119.570 120.200 0.041 0.000 2.150 409 E HA -0.230 4.118 4.350 -0.002 0.000 0.193 409 E C 1.848 178.499 176.600 0.084 0.000 0.985 409 E CA 1.131 57.549 56.400 0.030 0.000 0.814 409 E CB -0.094 29.579 29.700 -0.045 0.000 0.752 409 E HN 0.707 nan 8.360 nan 0.000 0.466 410 E N 1.065 121.290 120.200 0.042 0.000 2.418 410 E HA -0.143 4.206 4.350 -0.002 0.000 0.197 410 E C 1.774 178.360 176.600 -0.024 0.000 1.026 410 E CA 0.478 56.885 56.400 0.011 0.000 0.862 410 E CB -0.155 29.546 29.700 0.001 0.000 0.799 410 E HN 0.314 nan 8.360 nan 0.000 0.518 411 L N -0.201 121.012 121.223 -0.017 0.000 2.465 411 L HA 0.030 4.368 4.340 -0.002 0.000 0.224 411 L C 1.051 177.634 176.870 -0.478 0.000 1.145 411 L CA 0.459 55.186 54.840 -0.188 0.000 0.834 411 L CB -0.184 41.774 42.059 -0.168 0.000 0.944 411 L HN 0.071 nan 8.230 nan 0.000 0.451 412 F N -1.035 118.648 119.950 -0.445 0.000 2.660 412 F HA 0.131 4.656 4.527 -0.002 0.000 0.302 412 F C 0.529 175.864 175.800 -0.774 0.000 1.103 412 F CA -0.611 56.783 58.000 -1.010 0.000 1.340 412 F CB -0.148 38.506 39.000 -0.577 0.000 1.048 412 F HN -0.085 nan 8.300 nan 0.000 0.551 413 D N 0.743 121.010 120.400 -0.222 0.000 2.317 413 D HA 0.170 4.808 4.640 -0.002 0.000 0.252 413 D C 1.639 178.074 176.300 0.224 0.000 1.174 413 D CA 0.208 54.211 54.000 0.006 0.000 0.866 413 D CB 1.158 41.986 40.800 0.047 0.000 1.127 413 D HN 0.164 nan 8.370 nan 0.000 0.467 414 I N 1.480 122.225 120.570 0.292 0.000 2.454 414 I HA -0.282 3.887 4.170 -0.002 0.000 0.254 414 I C 2.345 178.686 176.117 0.373 0.000 1.156 414 I CA 0.769 62.339 61.300 0.450 0.000 1.433 414 I CB -0.085 38.103 38.000 0.312 0.000 1.082 414 I HN 0.335 nan 8.210 nan 0.000 0.432 415 S N 0.565 116.394 115.700 0.215 0.000 2.400 415 S HA -0.321 4.148 4.470 -0.002 0.000 0.232 415 S C 2.102 176.758 174.600 0.093 0.000 1.025 415 S CA 1.138 59.412 58.200 0.124 0.000 0.993 415 S CB -1.030 62.205 63.200 0.059 0.000 0.808 415 S HN 0.581 nan 8.310 nan 0.000 0.478 416 Y N 1.621 121.898 120.300 -0.039 0.000 2.193 416 Y HA -0.245 4.304 4.550 -0.003 0.000 0.285 416 Y C 1.793 177.496 175.900 -0.327 0.000 1.166 416 Y CA 1.794 59.755 58.100 -0.232 0.000 1.181 416 Y CB -0.573 37.660 38.460 -0.380 0.000 0.976 416 Y HN 0.339 nan 8.280 nan 0.000 0.520 417 Y N -1.052 119.333 120.300 0.141 0.000 2.517 417 Y HA 0.062 4.611 4.550 -0.002 0.000 0.281 417 Y C 1.596 177.491 175.900 -0.009 0.000 1.125 417 Y CA 0.539 58.677 58.100 0.063 0.000 1.283 417 Y CB 0.149 38.713 38.460 0.173 0.000 1.042 417 Y HN 0.069 nan 8.280 nan 0.000 0.547 418 L N 0.518 121.799 121.223 0.096 0.000 2.728 418 L HA 0.098 4.437 4.340 -0.002 0.000 0.238 418 L C 1.758 178.620 176.870 -0.015 0.000 1.143 418 L CA 0.099 54.992 54.840 0.088 0.000 0.937 418 L CB -0.017 42.122 42.059 0.134 0.000 1.225 418 L HN 0.224 nan 8.230 nan 0.000 0.507 419 K N -1.155 119.131 120.400 -0.189 0.000 2.283 419 K HA -0.104 4.214 4.320 -0.002 0.000 0.202 419 K C 1.062 177.465 176.600 -0.328 0.000 1.048 419 K CA 1.075 57.177 56.287 -0.309 0.000 0.948 419 K CB -0.061 32.123 32.500 -0.526 0.000 0.742 419 K HN 0.330 nan 8.250 nan 0.000 0.458 420 H N 0.292 119.364 119.070 0.003 0.000 2.542 420 H HA 0.187 4.741 4.556 -0.003 0.000 0.283 420 H C 1.649 177.056 175.328 0.132 0.000 1.059 420 H CA -0.253 55.818 56.048 0.037 0.000 1.162 420 H CB 0.465 30.206 29.762 -0.035 0.000 1.539 420 H HN -0.031 nan 8.280 nan 0.000 0.543 421 V N 0.898 120.950 119.914 0.230 0.000 2.287 421 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 421 V C 1.891 178.188 176.094 0.338 0.000 1.053 421 V CA 2.044 64.513 62.300 0.281 0.000 1.027 421 V CB -0.110 31.847 31.823 0.224 0.000 0.646 421 V HN 0.342 nan 8.190 nan 0.000 0.447 422 D N -0.873 119.688 120.400 0.268 0.000 2.133 422 D HA -0.230 4.408 4.640 -0.002 0.000 0.195 422 D C 2.035 178.516 176.300 0.301 0.000 0.997 422 D CA 2.024 56.169 54.000 0.242 0.000 0.840 422 D CB -0.424 40.486 40.800 0.182 0.000 0.947 422 D HN 0.698 nan 8.370 nan 0.000 0.452 423 H N 0.059 119.248 119.070 0.198 0.000 2.387 423 H HA -0.010 4.545 4.556 -0.003 0.000 0.299 423 H C 2.120 177.550 175.328 0.171 0.000 1.090 423 H CA 1.211 57.351 56.048 0.154 0.000 1.332 423 H CB -0.142 29.687 29.762 0.111 0.000 1.386 423 H HN 0.098 nan 8.280 nan 0.000 0.516 424 I N -0.714 120.091 120.570 0.392 0.000 2.252 424 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 424 I C 1.584 177.900 176.117 0.332 0.000 1.102 424 I CA 0.893 62.380 61.300 0.311 0.000 1.385 424 I CB -0.315 37.844 38.000 0.265 0.000 1.064 424 I HN 0.213 nan 8.210 nan 0.000 0.414 425 F N 1.377 121.465 119.950 0.229 0.000 2.171 425 F HA -0.181 4.345 4.527 -0.002 0.000 0.300 425 F C 2.454 178.458 175.800 0.339 0.000 1.090 425 F CA 1.415 59.590 58.000 0.292 0.000 1.293 425 F CB -0.493 38.553 39.000 0.077 0.000 1.013 425 F HN 0.073 nan 8.300 nan 0.000 0.486 426 E N -0.367 120.027 120.200 0.323 0.000 2.265 426 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 426 E C 2.096 178.720 176.600 0.039 0.000 0.996 426 E CA 0.469 56.965 56.400 0.161 0.000 0.832 426 E CB -0.138 29.585 29.700 0.038 0.000 0.756 426 E HN 0.396 nan 8.360 nan 0.000 0.491 427 R N -0.386 120.087 120.500 -0.045 0.000 2.193 427 R HA -0.095 4.244 4.340 -0.002 0.000 0.229 427 R C 1.081 177.124 176.300 -0.430 0.000 1.110 427 R CA 0.885 56.814 56.100 -0.284 0.000 0.988 427 R CB -0.021 30.024 30.300 -0.426 0.000 0.871 427 R HN 0.177 nan 8.270 nan 0.000 0.458 428 F N 0.095 120.079 119.950 0.056 0.000 2.695 428 F HA 0.137 4.663 4.527 -0.003 0.000 0.303 428 F C 0.749 176.497 175.800 -0.086 0.000 1.091 428 F CA 0.109 58.118 58.000 0.015 0.000 1.300 428 F CB 0.476 39.532 39.000 0.094 0.000 1.071 428 F HN -0.099 nan 8.300 nan 0.000 0.578 429 E N 0.898 121.169 120.200 0.119 0.000 2.405 429 E HA 0.055 4.404 4.350 -0.002 0.000 0.214 429 E C 0.322 176.924 176.600 0.003 0.000 1.101 429 E CA -0.267 56.168 56.400 0.059 0.000 1.254 429 E CB 0.194 29.988 29.700 0.158 0.000 1.240 429 E HN 0.156 nan 8.360 nan 0.000 0.439 430 K N 0.000 120.380 120.400 -0.034 0.000 2.780 430 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 430 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 430 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543