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 1c3u_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 EEPFRXXXXX 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 0.000 175.900 176.094 -0.324 0.000 1.182 2 V CA 0.000 62.239 62.300 -0.101 0.000 1.235 2 V CB 0.000 31.835 31.823 0.020 0.000 1.184 3 E N 0.826 120.891 120.200 -0.225 0.000 2.118 3 E HA -0.282 4.066 4.350 -0.004 0.000 0.195 3 E C 2.049 178.467 176.600 -0.305 0.000 0.992 3 E CA 1.798 58.085 56.400 -0.188 0.000 0.804 3 E CB -0.659 28.978 29.700 -0.105 0.000 0.741 3 E HN 0.673 nan 8.360 nan 0.000 0.458 4 R N -1.144 119.078 120.500 -0.462 0.000 2.311 4 R HA -0.243 4.095 4.340 -0.004 0.000 0.255 4 R C 1.486 177.332 176.300 -0.756 0.000 1.101 4 R CA 2.513 58.224 56.100 -0.649 0.000 0.948 4 R CB -0.650 29.078 30.300 -0.954 0.000 0.943 4 R HN 0.751 nan 8.270 nan 0.000 0.448 5 Y N -0.814 119.345 120.300 -0.235 0.000 2.660 5 Y HA 0.250 4.797 4.550 -0.004 0.000 0.254 5 Y C 0.367 176.296 175.900 0.049 0.000 1.176 5 Y CA -0.470 57.457 58.100 -0.288 0.000 1.195 5 Y CB 0.261 38.325 38.460 -0.660 0.000 1.190 5 Y HN -0.108 nan 8.280 nan 0.000 0.535 6 S N 1.738 117.495 115.700 0.095 0.000 2.505 6 S HA 0.583 5.051 4.470 -0.004 0.000 0.276 6 S C -0.563 174.174 174.600 0.228 0.000 1.274 6 S CA -0.463 57.853 58.200 0.194 0.000 1.053 6 S CB 0.752 64.021 63.200 0.115 0.000 0.919 6 S HN 0.354 nan 8.310 nan 0.000 0.490 7 L N 2.387 123.805 121.223 0.324 0.000 2.354 7 L HA 0.484 4.822 4.340 -0.004 0.000 0.269 7 L C 0.601 177.639 176.870 0.281 0.000 1.005 7 L CA -0.837 54.192 54.840 0.315 0.000 0.819 7 L CB 2.082 44.384 42.059 0.405 0.000 1.311 7 L HN 0.616 nan 8.230 nan 0.000 0.423 8 S N 1.708 117.525 115.700 0.195 0.000 2.576 8 S HA 0.095 4.563 4.470 -0.004 0.000 0.272 8 S C -1.559 173.120 174.600 0.133 0.000 1.352 8 S CA -0.682 57.592 58.200 0.123 0.000 1.021 8 S CB 0.859 64.109 63.200 0.083 0.000 0.887 8 S HN 0.464 nan 8.310 nan 0.000 0.542 9 P HA 0.011 nan 4.420 nan 0.000 0.225 9 P C 1.362 178.583 177.300 -0.131 0.000 1.156 9 P CA 0.536 63.589 63.100 -0.078 0.000 0.787 9 P CB 0.088 31.697 31.700 -0.153 0.000 0.802 10 M N 0.978 120.448 119.600 -0.218 0.000 2.132 10 M HA -0.159 4.319 4.480 -0.004 0.000 0.263 10 M C 1.820 178.165 176.300 0.074 0.000 1.065 10 M CA 1.811 57.027 55.300 -0.141 0.000 1.122 10 M CB -0.710 31.790 32.600 -0.167 0.000 1.365 10 M HN -0.180 nan 8.290 nan 0.000 0.411 11 K N -1.320 119.159 120.400 0.133 0.000 2.217 11 K HA -0.119 4.198 4.320 -0.004 0.000 0.202 11 K C 1.172 177.828 176.600 0.094 0.000 1.051 11 K CA 1.567 57.967 56.287 0.189 0.000 0.952 11 K CB -0.706 31.892 32.500 0.164 0.000 0.736 11 K HN 0.354 nan 8.250 nan 0.000 0.453 12 D N 1.307 121.715 120.400 0.012 0.000 2.218 12 D HA -0.141 4.497 4.640 -0.004 0.000 0.204 12 D C 1.836 178.057 176.300 -0.131 0.000 0.976 12 D CA 0.790 54.767 54.000 -0.039 0.000 0.853 12 D CB -0.012 40.760 40.800 -0.045 0.000 0.939 12 D HN 0.147 nan 8.370 nan 0.000 0.481 13 L N -0.631 120.435 121.223 -0.261 0.000 2.127 13 L HA -0.129 4.209 4.340 -0.004 0.000 0.211 13 L C 1.285 177.768 176.870 -0.645 0.000 1.089 13 L CA 1.413 55.905 54.840 -0.581 0.000 0.757 13 L CB -0.539 40.938 42.059 -0.971 0.000 0.899 13 L HN 0.170 nan 8.230 nan 0.000 0.434 14 W N -1.094 120.190 121.300 -0.027 0.000 3.102 14 W HA 0.262 4.921 4.660 -0.002 0.000 0.401 14 W C 1.077 177.564 176.519 -0.054 0.000 1.070 14 W CA -0.216 57.108 57.345 -0.036 0.000 1.921 14 W CB -0.456 28.997 29.460 -0.011 0.000 1.118 14 W HN -0.033 nan 8.180 nan 0.000 0.647 15 T N -2.579 112.016 114.554 0.069 0.000 2.788 15 T HA 0.114 4.462 4.350 -0.004 0.000 0.287 15 T C 1.267 175.952 174.700 -0.026 0.000 1.007 15 T CA -0.322 61.798 62.100 0.033 0.000 1.005 15 T CB 1.545 70.422 68.868 0.015 0.000 1.012 15 T HN -0.046 nan 8.240 nan 0.000 0.530 16 E N 0.364 120.548 120.200 -0.027 0.000 2.077 16 E HA -0.158 4.190 4.350 -0.004 0.000 0.193 16 E C 1.956 178.539 176.600 -0.028 0.000 0.989 16 E CA 1.273 57.621 56.400 -0.087 0.000 0.800 16 E CB -0.348 29.372 29.700 0.034 0.000 0.746 16 E HN 0.923 nan 8.360 nan 0.000 0.452 17 E N 0.670 120.918 120.200 0.079 0.000 2.070 17 E HA -0.232 4.116 4.350 -0.004 0.000 0.197 17 E C 1.982 178.595 176.600 0.021 0.000 1.004 17 E CA 1.332 57.800 56.400 0.113 0.000 0.805 17 E CB -0.041 29.699 29.700 0.066 0.000 0.744 17 E HN 0.181 nan 8.360 nan 0.000 0.451 18 A N 1.355 124.141 122.820 -0.058 0.000 1.933 18 A HA -0.227 4.091 4.320 -0.004 0.000 0.218 18 A C 2.107 179.576 177.584 -0.192 0.000 1.175 18 A CA 1.780 53.750 52.037 -0.112 0.000 0.628 18 A CB -0.497 18.410 19.000 -0.155 0.000 0.814 18 A HN 0.228 nan 8.150 nan 0.000 0.444 19 K N -1.321 118.892 120.400 -0.311 0.000 2.002 19 K HA -0.179 4.138 4.320 -0.004 0.000 0.209 19 K C 1.849 177.926 176.600 -0.872 0.000 1.048 19 K CA 1.779 57.722 56.287 -0.573 0.000 0.930 19 K CB -0.401 31.668 32.500 -0.719 0.000 0.714 19 K HN 0.565 nan 8.250 nan 0.000 0.438 20 Y N 0.690 120.608 120.300 -0.636 0.000 2.207 20 Y HA -0.186 4.362 4.550 -0.003 0.000 0.287 20 Y C 2.530 178.345 175.900 -0.141 0.000 1.156 20 Y CA 1.402 59.196 58.100 -0.509 0.000 1.182 20 Y CB -0.045 38.409 38.460 -0.010 0.000 0.979 20 Y HN 0.088 nan 8.280 nan 0.000 0.521 21 R N -0.073 120.483 120.500 0.092 0.000 2.096 21 R HA -0.137 4.201 4.340 -0.004 0.000 0.235 21 R C 2.294 178.653 176.300 0.099 0.000 1.127 21 R CA 1.260 57.438 56.100 0.129 0.000 0.968 21 R CB -0.258 30.088 30.300 0.077 0.000 0.861 21 R HN 0.352 nan 8.270 nan 0.000 0.440 22 R N -0.444 120.059 120.500 0.005 0.000 2.081 22 R HA -0.149 4.188 4.340 -0.004 0.000 0.235 22 R C 1.932 178.368 176.300 0.227 0.000 1.131 22 R CA 1.387 57.532 56.100 0.075 0.000 0.960 22 R CB -0.170 30.148 30.300 0.030 0.000 0.856 22 R HN 0.270 nan 8.270 nan 0.000 0.436 23 W N 0.963 122.193 121.300 -0.116 0.000 2.358 23 W HA -0.117 4.541 4.660 -0.004 0.000 0.303 23 W C 2.045 178.609 176.519 0.074 0.000 1.208 23 W CA 0.313 57.540 57.345 -0.197 0.000 1.274 23 W CB -1.038 27.963 29.460 -0.765 0.000 1.138 23 W HN 0.097 nan 8.180 nan 0.000 0.515 24 L N 0.283 121.803 121.223 0.494 0.000 2.017 24 L HA -0.224 4.114 4.340 -0.004 0.000 0.208 24 L C 2.359 179.444 176.870 0.358 0.000 1.073 24 L CA 1.886 57.075 54.840 0.583 0.000 0.745 24 L CB -0.700 41.676 42.059 0.529 0.000 0.894 24 L HN 0.046 nan 8.230 nan 0.000 0.432 25 E N -0.716 119.635 120.200 0.252 0.000 2.070 25 E HA -0.250 4.098 4.350 -0.004 0.000 0.197 25 E C 2.118 178.818 176.600 0.166 0.000 1.004 25 E CA 1.940 58.447 56.400 0.177 0.000 0.805 25 E CB 0.060 29.837 29.700 0.128 0.000 0.744 25 E HN 0.359 nan 8.360 nan 0.000 0.451 26 V N 1.524 121.537 119.914 0.165 0.000 2.261 26 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 26 V C 2.266 178.426 176.094 0.111 0.000 1.047 26 V CA 1.821 64.193 62.300 0.120 0.000 1.015 26 V CB -0.481 31.395 31.823 0.089 0.000 0.642 26 V HN 0.240 nan 8.190 nan 0.000 0.446 27 E N 0.104 120.387 120.200 0.138 0.000 2.085 27 E HA -0.192 4.156 4.350 -0.004 0.000 0.194 27 E C 2.227 178.888 176.600 0.102 0.000 0.994 27 E CA 1.256 57.672 56.400 0.027 0.000 0.801 27 E CB -0.357 29.299 29.700 -0.074 0.000 0.743 27 E HN 0.520 nan 8.360 nan 0.000 0.453 28 L N 0.385 121.728 121.223 0.201 0.000 2.093 28 L HA -0.127 4.211 4.340 -0.004 0.000 0.208 28 L C 2.536 179.496 176.870 0.150 0.000 1.085 28 L CA 0.947 55.902 54.840 0.191 0.000 0.755 28 L CB -0.462 41.706 42.059 0.182 0.000 0.904 28 L HN 0.061 nan 8.230 nan 0.000 0.435 29 A N -0.376 122.540 122.820 0.159 0.000 1.902 29 A HA -0.135 4.183 4.320 -0.004 0.000 0.217 29 A C 2.317 180.035 177.584 0.223 0.000 1.181 29 A CA 1.644 53.820 52.037 0.231 0.000 0.623 29 A CB -0.700 18.444 19.000 0.241 0.000 0.818 29 A HN 0.188 nan 8.150 nan 0.000 0.443 30 V N 0.609 120.605 119.914 0.137 0.000 2.307 30 V HA -0.235 3.883 4.120 -0.004 0.000 0.245 30 V C 3.051 179.270 176.094 0.208 0.000 1.045 30 V CA 2.465 64.826 62.300 0.101 0.000 1.024 30 V CB -1.438 30.419 31.823 0.057 0.000 0.651 30 V HN 0.844 nan 8.190 nan 0.000 0.449 31 T N -0.723 113.975 114.554 0.240 0.000 2.788 31 T HA -0.306 4.042 4.350 -0.004 0.000 0.268 31 T C 1.962 176.794 174.700 0.219 0.000 1.044 31 T CA 1.743 64.017 62.100 0.290 0.000 1.139 31 T CB -0.464 68.553 68.868 0.248 0.000 0.867 31 T HN 0.427 nan 8.240 nan 0.000 0.454 32 R N 1.412 122.008 120.500 0.160 0.000 2.091 32 R HA -0.040 4.298 4.340 -0.004 0.000 0.238 32 R C 2.717 179.133 176.300 0.194 0.000 1.136 32 R CA 1.557 57.716 56.100 0.099 0.000 0.959 32 R CB -0.843 29.415 30.300 -0.070 0.000 0.856 32 R HN 0.515 nan 8.270 nan 0.000 0.437 33 A N 0.039 123.028 122.820 0.281 0.000 1.877 33 A HA -0.183 4.135 4.320 -0.004 0.000 0.216 33 A C 2.023 179.659 177.584 0.088 0.000 1.186 33 A CA 1.366 53.518 52.037 0.191 0.000 0.620 33 A CB -0.993 18.017 19.000 0.017 0.000 0.822 33 A HN 0.527 nan 8.150 nan 0.000 0.443 34 Y N -0.346 120.006 120.300 0.086 0.000 2.114 34 Y HA -0.269 4.279 4.550 -0.004 0.000 0.282 34 Y C 2.611 178.517 175.900 0.010 0.000 1.165 34 Y CA 1.940 60.070 58.100 0.050 0.000 1.148 34 Y CB -0.101 38.391 38.460 0.054 0.000 0.972 34 Y HN 0.524 nan 8.280 nan 0.000 0.504 35 E N 0.420 120.722 120.200 0.171 0.000 2.072 35 E HA -0.211 4.136 4.350 -0.004 0.000 0.191 35 E C 1.793 178.421 176.600 0.047 0.000 0.985 35 E CA 1.228 57.657 56.400 0.050 0.000 0.801 35 E CB -0.047 29.658 29.700 0.007 0.000 0.750 35 E HN 0.540 nan 8.360 nan 0.000 0.452 36 E N -0.066 120.178 120.200 0.073 0.000 2.204 36 E HA -0.156 4.192 4.350 -0.004 0.000 0.194 36 E C 1.593 178.226 176.600 0.056 0.000 0.989 36 E CA 0.335 56.775 56.400 0.066 0.000 0.824 36 E CB 0.128 29.897 29.700 0.115 0.000 0.756 36 E HN 0.220 nan 8.360 nan 0.000 0.477 37 L N -0.322 120.939 121.223 0.063 0.000 2.599 37 L HA 0.102 4.440 4.340 -0.004 0.000 0.230 37 L C 1.370 178.269 176.870 0.049 0.000 1.141 37 L CA 1.189 56.059 54.840 0.050 0.000 0.877 37 L CB -0.484 41.605 42.059 0.050 0.000 1.009 37 L HN 0.241 nan 8.230 nan 0.000 0.447 38 G N -1.094 107.730 108.800 0.040 0.000 2.143 38 G HA2 -0.365 3.593 3.960 -0.004 0.000 0.248 38 G HA3 -0.365 3.593 3.960 -0.004 0.000 0.248 38 G C 1.036 175.949 174.900 0.022 0.000 0.991 38 G CA 0.762 45.873 45.100 0.018 0.000 0.689 38 G HN 0.374 nan 8.290 nan 0.000 0.522 39 M N -0.414 119.222 119.600 0.060 0.000 2.516 39 M HA 0.369 4.847 4.480 -0.004 0.000 0.259 39 M C 1.336 177.607 176.300 -0.048 0.000 1.146 39 M CA 0.896 56.239 55.300 0.073 0.000 1.122 39 M CB 0.259 33.007 32.600 0.246 0.000 1.341 39 M HN 0.548 nan 8.290 nan 0.000 0.478 40 I N -2.932 117.557 120.570 -0.134 0.000 2.892 40 I HA 0.643 4.811 4.170 -0.004 0.000 0.306 40 I C -2.726 173.171 176.117 -0.368 0.000 1.078 40 I CA -2.692 58.366 61.300 -0.403 0.000 1.032 40 I CB 1.339 38.965 38.000 -0.623 0.000 1.229 40 I HN -0.264 nan 8.210 nan 0.000 0.435 41 P HA 0.174 nan 4.420 nan 0.000 0.270 41 P C -0.456 176.718 177.300 -0.210 0.000 1.223 41 P CA -0.163 62.775 63.100 -0.270 0.000 0.785 41 P CB 0.226 31.776 31.700 -0.248 0.000 0.923 42 K N 0.765 121.095 120.400 -0.118 0.000 2.436 42 K HA 0.414 4.732 4.320 -0.004 0.000 0.275 42 K C 1.346 177.902 176.600 -0.074 0.000 0.999 42 K CA 0.222 56.461 56.287 -0.079 0.000 0.980 42 K CB -1.134 31.337 32.500 -0.049 0.000 0.919 42 K HN 0.923 nan 8.250 nan 0.000 0.484 43 G N -0.140 108.626 108.800 -0.055 0.000 2.254 43 G HA2 -0.284 3.674 3.960 -0.004 0.000 0.225 43 G HA3 -0.284 3.674 3.960 -0.004 0.000 0.225 43 G C 1.452 176.336 174.900 -0.027 0.000 1.003 43 G CA 0.624 45.704 45.100 -0.034 0.000 0.622 43 G HN 1.070 nan 8.290 nan 0.000 0.507 44 V N 1.376 121.251 119.914 -0.064 0.000 2.252 44 V HA -0.221 3.897 4.120 -0.004 0.000 0.249 44 V C 2.993 179.112 176.094 0.042 0.000 1.056 44 V CA 3.321 65.607 62.300 -0.024 0.000 1.022 44 V CB -1.110 30.631 31.823 -0.137 0.000 0.641 44 V HN 0.562 nan 8.190 nan 0.000 0.445 45 T N -0.355 114.220 114.554 0.034 0.000 2.708 45 T HA -0.187 4.161 4.350 -0.004 0.000 0.266 45 T C 2.181 176.915 174.700 0.057 0.000 1.037 45 T CA 1.990 64.131 62.100 0.069 0.000 1.146 45 T CB -0.490 68.403 68.868 0.042 0.000 0.865 45 T HN 0.768 nan 8.240 nan 0.000 0.435 46 E N 2.095 122.311 120.200 0.026 0.000 2.058 46 E HA -0.217 4.131 4.350 -0.004 0.000 0.194 46 E C 2.129 178.747 176.600 0.030 0.000 0.997 46 E CA 1.521 57.934 56.400 0.020 0.000 0.801 46 E CB -0.729 28.974 29.700 0.005 0.000 0.746 46 E HN 0.582 nan 8.360 nan 0.000 0.450 47 R N -0.457 120.062 120.500 0.031 0.000 2.081 47 R HA 0.022 4.360 4.340 -0.004 0.000 0.235 47 R C 2.664 178.987 176.300 0.039 0.000 1.131 47 R CA 1.548 57.667 56.100 0.032 0.000 0.960 47 R CB -0.519 29.801 30.300 0.034 0.000 0.856 47 R HN 0.490 nan 8.270 nan 0.000 0.436 48 I N 0.241 120.851 120.570 0.066 0.000 2.286 48 I HA -0.288 3.880 4.170 -0.004 0.000 0.248 48 I C 2.734 178.896 176.117 0.074 0.000 1.115 48 I CA 1.176 62.518 61.300 0.070 0.000 1.392 48 I CB -0.364 37.730 38.000 0.156 0.000 1.065 48 I HN 0.181 nan 8.210 nan 0.000 0.418 49 R N 1.231 121.781 120.500 0.083 0.000 2.096 49 R HA -0.169 4.168 4.340 -0.004 0.000 0.235 49 R C 1.980 178.311 176.300 0.052 0.000 1.127 49 R CA 1.660 57.806 56.100 0.078 0.000 0.968 49 R CB -0.087 30.252 30.300 0.064 0.000 0.861 49 R HN 0.367 nan 8.270 nan 0.000 0.440 50 N N 0.334 119.055 118.700 0.035 0.000 2.354 50 N HA -0.078 4.660 4.740 -0.004 0.000 0.179 50 N C 0.751 176.270 175.510 0.014 0.000 1.021 50 N CA 0.917 53.980 53.050 0.022 0.000 0.887 50 N CB -0.078 38.418 38.487 0.014 0.000 0.974 50 N HN 0.293 nan 8.380 nan 0.000 0.437 51 N N 0.090 118.795 118.700 0.009 0.000 2.294 51 N HA 0.116 4.854 4.740 -0.004 0.000 0.186 51 N C -0.072 175.427 175.510 -0.018 0.000 1.107 51 N CA -0.008 53.036 53.050 -0.010 0.000 0.884 51 N CB 0.564 39.037 38.487 -0.024 0.000 1.030 51 N HN 0.033 nan 8.380 nan 0.000 0.482 52 A N 1.783 124.601 122.820 -0.004 0.000 2.347 52 A HA 0.363 4.681 4.320 -0.004 0.000 0.287 52 A C 0.081 177.698 177.584 0.055 0.000 1.199 52 A CA -0.049 51.988 52.037 0.000 0.000 0.851 52 A CB 0.390 19.399 19.000 0.017 0.000 1.118 52 A HN -0.132 nan 8.150 nan 0.000 0.525 53 K N 2.402 122.832 120.400 0.051 0.000 2.259 53 K HA 0.453 4.771 4.320 -0.004 0.000 0.249 53 K C -0.545 176.122 176.600 0.112 0.000 0.942 53 K CA -0.839 55.480 56.287 0.053 0.000 0.816 53 K CB 1.630 34.123 32.500 -0.012 0.000 1.155 53 K HN 0.526 nan 8.250 nan 0.000 0.428 54 I N 2.226 122.867 120.570 0.118 0.000 2.363 54 I HA 0.065 4.233 4.170 -0.004 0.000 0.292 54 I C 0.061 176.072 176.117 -0.175 0.000 1.075 54 I CA 0.052 61.433 61.300 0.135 0.000 1.333 54 I CB -0.121 37.999 38.000 0.200 0.000 1.415 54 I HN 0.415 nan 8.210 nan 0.000 0.502 55 D N 6.762 126.762 120.400 -0.667 0.000 2.420 55 D HA 0.217 4.855 4.640 -0.004 0.000 0.255 55 D C 0.858 176.552 176.300 -1.011 0.000 1.185 55 D CA -0.391 53.191 54.000 -0.697 0.000 0.904 55 D CB 1.619 42.065 40.800 -0.591 0.000 1.102 55 D HN 0.184 nan 8.370 nan 0.000 0.534 56 V N 3.466 123.074 119.914 -0.512 0.000 2.295 56 V HA -0.201 3.917 4.120 -0.004 0.000 0.246 56 V C 2.710 178.671 176.094 -0.221 0.000 1.049 56 V CA 2.705 64.829 62.300 -0.293 0.000 1.024 56 V CB -0.805 31.015 31.823 -0.005 0.000 0.648 56 V HN 0.683 nan 8.190 nan 0.000 0.447 57 E N 0.068 120.156 120.200 -0.186 0.000 2.077 57 E HA -0.274 4.074 4.350 -0.004 0.000 0.193 57 E C 2.079 178.600 176.600 -0.132 0.000 0.989 57 E CA 1.761 58.094 56.400 -0.112 0.000 0.800 57 E CB -0.758 28.888 29.700 -0.090 0.000 0.746 57 E HN 0.489 nan 8.360 nan 0.000 0.452 58 L N -0.293 120.779 121.223 -0.252 0.000 1.989 58 L HA -0.047 4.291 4.340 -0.004 0.000 0.211 58 L C 2.537 179.369 176.870 -0.063 0.000 1.071 58 L CA 2.234 56.958 54.840 -0.195 0.000 0.749 58 L CB -0.656 41.234 42.059 -0.283 0.000 0.890 58 L HN 0.475 nan 8.230 nan 0.000 0.431 59 F N -0.403 119.482 119.950 -0.109 0.000 2.126 59 F HA -0.239 4.286 4.527 -0.004 0.000 0.299 59 F C 2.366 178.184 175.800 0.029 0.000 1.096 59 F CA 0.688 58.643 58.000 -0.075 0.000 1.255 59 F CB -0.514 38.301 39.000 -0.307 0.000 0.997 59 F HN 0.031 nan 8.300 nan 0.000 0.479 60 K N 1.124 121.634 120.400 0.184 0.000 2.057 60 K HA -0.147 4.171 4.320 -0.004 0.000 0.207 60 K C 2.350 179.014 176.600 0.107 0.000 1.049 60 K CA 1.615 57.997 56.287 0.159 0.000 0.931 60 K CB -0.996 31.573 32.500 0.115 0.000 0.714 60 K HN 0.291 nan 8.250 nan 0.000 0.440 61 K N 1.558 121.998 120.400 0.066 0.000 2.057 61 K HA -0.067 4.251 4.320 -0.004 0.000 0.207 61 K C 2.238 178.880 176.600 0.070 0.000 1.049 61 K CA 1.654 57.970 56.287 0.049 0.000 0.931 61 K CB -0.978 31.532 32.500 0.018 0.000 0.714 61 K HN 0.193 nan 8.250 nan 0.000 0.440 62 I N 0.502 121.129 120.570 0.096 0.000 2.394 62 I HA -0.205 3.963 4.170 -0.004 0.000 0.251 62 I C 2.768 178.955 176.117 0.117 0.000 1.136 62 I CA 1.466 62.828 61.300 0.102 0.000 1.425 62 I CB -0.119 37.955 38.000 0.124 0.000 1.079 62 I HN 0.536 nan 8.210 nan 0.000 0.425 63 E N 1.251 121.542 120.200 0.152 0.000 2.150 63 E HA -0.250 4.098 4.350 -0.004 0.000 0.193 63 E C 2.256 178.924 176.600 0.113 0.000 0.985 63 E CA 1.430 57.925 56.400 0.158 0.000 0.814 63 E CB 0.110 29.931 29.700 0.202 0.000 0.752 63 E HN 0.560 nan 8.360 nan 0.000 0.466 64 E N 0.788 121.042 120.200 0.090 0.000 2.070 64 E HA -0.292 4.056 4.350 -0.004 0.000 0.197 64 E C 2.029 178.664 176.600 0.059 0.000 1.004 64 E CA 2.439 58.877 56.400 0.065 0.000 0.805 64 E CB -1.179 28.551 29.700 0.050 0.000 0.744 64 E HN 0.448 nan 8.360 nan 0.000 0.451 65 K N -0.384 120.052 120.400 0.059 0.000 2.116 65 K HA 0.055 4.373 4.320 -0.004 0.000 0.203 65 K C 2.433 179.067 176.600 0.058 0.000 1.052 65 K CA 1.728 58.044 56.287 0.050 0.000 0.952 65 K CB -1.061 31.463 32.500 0.041 0.000 0.729 65 K HN 0.406 nan 8.250 nan 0.000 0.446 66 T N -0.537 114.063 114.554 0.077 0.000 3.014 66 T HA 0.078 4.426 4.350 -0.004 0.000 0.263 66 T C 1.332 176.099 174.700 0.111 0.000 1.078 66 T CA 1.848 64.001 62.100 0.087 0.000 1.135 66 T CB -0.964 67.968 68.868 0.105 0.000 0.895 66 T HN 1.094 nan 8.240 nan 0.000 0.480 67 N N 1.153 119.920 118.700 0.110 0.000 2.708 67 N HA -0.213 4.525 4.740 -0.004 0.000 0.249 67 N C -0.032 175.570 175.510 0.154 0.000 1.097 67 N CA 1.415 54.529 53.050 0.107 0.000 0.710 67 N CB -2.610 35.922 38.487 0.075 0.000 1.032 67 N HN 0.766 nan 8.380 nan 0.000 0.551 68 H N -0.913 118.200 119.070 0.073 0.000 3.149 68 H HA 0.353 4.907 4.556 -0.003 0.000 0.334 68 H C 0.567 175.969 175.328 0.124 0.000 1.000 68 H CA 0.198 56.290 56.048 0.074 0.000 1.415 68 H CB 1.531 31.321 29.762 0.047 0.000 1.819 68 H HN 0.364 nan 8.280 nan 0.000 0.486 69 D N 3.658 124.186 120.400 0.213 0.000 2.097 69 D HA -0.179 4.459 4.640 -0.004 0.000 0.195 69 D C 1.749 178.374 176.300 0.542 0.000 0.989 69 D CA 1.672 55.901 54.000 0.381 0.000 0.827 69 D CB -0.380 40.631 40.800 0.351 0.000 0.966 69 D HN 0.275 nan 8.370 nan 0.000 0.456 70 V N -0.376 119.813 119.914 0.460 0.000 2.649 70 V HA -0.031 4.087 4.120 -0.004 0.000 0.248 70 V C 2.211 178.423 176.094 0.197 0.000 1.054 70 V CA 0.794 63.215 62.300 0.200 0.000 1.073 70 V CB -0.255 31.400 31.823 -0.280 0.000 0.699 70 V HN 0.125 nan 8.190 nan 0.000 0.463 71 V N 1.494 121.456 119.914 0.080 0.000 2.287 71 V HA -0.216 3.902 4.120 -0.004 0.000 0.248 71 V C 3.168 179.295 176.094 0.055 0.000 1.053 71 V CA 2.451 64.690 62.300 -0.102 0.000 1.027 71 V CB -1.451 30.199 31.823 -0.288 0.000 0.646 71 V HN 0.699 nan 8.190 nan 0.000 0.447 72 A N -0.284 122.643 122.820 0.177 0.000 1.892 72 A HA -0.301 4.017 4.320 -0.004 0.000 0.218 72 A C 2.128 179.807 177.584 0.159 0.000 1.188 72 A CA 2.344 54.492 52.037 0.185 0.000 0.631 72 A CB -0.839 18.312 19.000 0.253 0.000 0.822 72 A HN 0.573 nan 8.150 nan 0.000 0.447 73 F N 0.825 120.790 119.950 0.025 0.000 2.091 73 F HA -0.197 4.328 4.527 -0.003 0.000 0.299 73 F C 2.210 177.923 175.800 -0.146 0.000 1.103 73 F CA 2.195 60.022 58.000 -0.288 0.000 1.228 73 F CB -0.516 38.511 39.000 0.045 0.000 0.984 73 F HN 0.028 nan 8.300 nan 0.000 0.477 74 V N 0.843 120.696 119.914 -0.103 0.000 2.343 74 V HA -0.304 3.814 4.120 -0.004 0.000 0.247 74 V C 2.297 178.299 176.094 -0.153 0.000 1.051 74 V CA 2.402 64.620 62.300 -0.136 0.000 1.036 74 V CB -0.761 30.969 31.823 -0.155 0.000 0.654 74 V HN 0.403 nan 8.190 nan 0.000 0.451 75 E N 0.206 120.350 120.200 -0.092 0.000 2.077 75 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 75 E C 2.333 178.892 176.600 -0.068 0.000 0.989 75 E CA 1.200 57.560 56.400 -0.066 0.000 0.800 75 E CB -0.508 29.182 29.700 -0.016 0.000 0.746 75 E HN 0.655 nan 8.360 nan 0.000 0.452 76 G N 1.923 110.709 108.800 -0.024 0.000 2.459 76 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.217 76 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.217 76 G C 1.564 176.456 174.900 -0.012 0.000 1.183 76 G CA 0.558 45.725 45.100 0.112 0.000 0.776 76 G HN 0.077 nan 8.290 nan 0.000 0.552 77 I N 1.968 122.391 120.570 -0.245 0.000 2.286 77 I HA -0.094 4.074 4.170 -0.004 0.000 0.248 77 I C 3.077 178.954 176.117 -0.401 0.000 1.115 77 I CA 1.272 62.330 61.300 -0.403 0.000 1.392 77 I CB -1.624 35.884 38.000 -0.819 0.000 1.065 77 I HN 0.240 nan 8.210 nan 0.000 0.418 78 G N 1.470 110.062 108.800 -0.346 0.000 2.529 78 G HA2 -0.350 3.608 3.960 -0.004 0.000 0.219 78 G HA3 -0.350 3.608 3.960 -0.004 0.000 0.219 78 G C 1.745 176.550 174.900 -0.158 0.000 1.177 78 G CA 1.681 46.642 45.100 -0.231 0.000 0.773 78 G HN 0.538 nan 8.290 nan 0.000 0.573 79 S N 0.053 115.686 115.700 -0.112 0.000 2.469 79 S HA -0.007 4.461 4.470 -0.004 0.000 0.238 79 S C 2.167 176.718 174.600 -0.082 0.000 0.998 79 S CA 1.548 59.701 58.200 -0.078 0.000 0.957 79 S CB -0.285 62.884 63.200 -0.051 0.000 0.764 79 S HN 0.428 nan 8.310 nan 0.000 0.514 80 M N 0.726 120.262 119.600 -0.106 0.000 2.441 80 M HA 0.394 4.872 4.480 -0.004 0.000 0.244 80 M C 1.557 177.799 176.300 -0.096 0.000 1.122 80 M CA 0.448 55.693 55.300 -0.091 0.000 1.041 80 M CB -0.072 32.476 32.600 -0.087 0.000 1.438 80 M HN 0.522 nan 8.290 nan 0.000 0.484 81 I N -3.970 116.524 120.570 -0.126 0.000 4.240 81 I HA 0.570 4.737 4.170 -0.004 0.000 0.331 81 I C 0.989 177.062 176.117 -0.073 0.000 1.381 81 I CA -0.154 61.079 61.300 -0.111 0.000 1.136 81 I CB -0.079 37.813 38.000 -0.179 0.000 1.137 81 I HN 0.273 nan 8.210 nan 0.000 0.411 82 G N 2.693 111.448 108.800 -0.074 0.000 2.583 82 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.292 82 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.292 82 G C 0.790 175.656 174.900 -0.056 0.000 1.203 82 G CA 0.732 45.799 45.100 -0.054 0.000 0.987 82 G HN 0.388 nan 8.290 nan 0.000 0.554 83 E N 1.053 121.230 120.200 -0.039 0.000 2.153 83 E HA -0.089 4.259 4.350 -0.004 0.000 0.194 83 E C 2.045 178.601 176.600 -0.072 0.000 0.988 83 E CA 1.457 57.825 56.400 -0.054 0.000 0.811 83 E CB -0.397 29.294 29.700 -0.015 0.000 0.746 83 E HN 0.568 nan 8.360 nan 0.000 0.466 84 D N 0.596 121.007 120.400 0.019 0.000 2.354 84 D HA -0.113 4.525 4.640 -0.004 0.000 0.216 84 D C 1.915 178.237 176.300 0.037 0.000 0.970 84 D CA 1.086 55.166 54.000 0.132 0.000 0.905 84 D CB -0.248 40.654 40.800 0.169 0.000 0.903 84 D HN 0.186 nan 8.370 nan 0.000 0.508 85 S N 0.605 116.268 115.700 -0.062 0.000 2.442 85 S HA -0.174 4.294 4.470 -0.004 0.000 0.236 85 S C 1.818 176.373 174.600 -0.075 0.000 1.007 85 S CA 0.388 58.566 58.200 -0.036 0.000 0.965 85 S CB -0.246 62.909 63.200 -0.074 0.000 0.773 85 S HN 0.248 nan 8.310 nan 0.000 0.504 86 R N 0.379 120.682 120.500 -0.328 0.000 2.133 86 R HA -0.100 4.238 4.340 -0.004 0.000 0.247 86 R C 1.187 177.173 176.300 -0.524 0.000 1.151 86 R CA 2.027 57.803 56.100 -0.540 0.000 0.971 86 R CB -0.610 29.049 30.300 -1.069 0.000 0.866 86 R HN 0.626 nan 8.270 nan 0.000 0.447 87 F N -1.613 118.301 119.950 -0.061 0.000 2.678 87 F HA 0.221 4.746 4.527 -0.004 0.000 0.305 87 F C 0.382 176.238 175.800 0.093 0.000 1.090 87 F CA -0.850 57.056 58.000 -0.158 0.000 1.272 87 F CB 0.361 39.275 39.000 -0.144 0.000 1.060 87 F HN -0.142 nan 8.300 nan 0.000 0.576 88 F N 1.219 121.270 119.950 0.169 0.000 2.408 88 F HA 0.345 4.870 4.527 -0.004 0.000 0.344 88 F C 1.076 177.057 175.800 0.302 0.000 1.112 88 F CA -0.742 57.386 58.000 0.213 0.000 1.096 88 F CB 0.192 39.270 39.000 0.130 0.000 1.129 88 F HN 0.127 nan 8.300 nan 0.000 0.486 89 H N 4.858 123.758 119.070 -0.284 0.000 2.819 89 H HA -0.290 4.264 4.556 -0.004 0.000 0.315 89 H C -1.534 173.846 175.328 0.087 0.000 1.242 89 H CA 0.673 56.643 56.048 -0.130 0.000 1.157 89 H CB -1.224 28.491 29.762 -0.078 0.000 1.451 89 H HN 0.735 nan 8.280 nan 0.000 0.430 90 Y N 0.560 120.861 120.300 0.002 0.000 2.404 90 Y HA 0.377 4.925 4.550 -0.003 0.000 0.344 90 Y C 1.371 177.309 175.900 0.062 0.000 0.970 90 Y CA 0.915 59.030 58.100 0.024 0.000 1.180 90 Y CB 0.610 39.031 38.460 -0.065 0.000 1.138 90 Y HN 0.454 nan 8.280 nan 0.000 0.510 91 G N 4.615 113.131 108.800 -0.474 0.000 2.205 91 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.261 91 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.261 91 G C -0.059 174.711 174.900 -0.216 0.000 0.980 91 G CA 0.185 45.088 45.100 -0.329 0.000 0.632 91 G HN 0.636 nan 8.290 nan 0.000 0.533 92 L N 0.773 121.808 121.223 -0.312 0.000 2.436 92 L HA 0.565 4.903 4.340 -0.004 0.000 0.265 92 L C 1.105 177.807 176.870 -0.280 0.000 1.168 92 L CA 0.079 54.690 54.840 -0.382 0.000 0.815 92 L CB 1.169 42.784 42.059 -0.741 0.000 1.109 92 L HN 0.220 nan 8.230 nan 0.000 0.462 93 T N -0.326 114.129 114.554 -0.164 0.000 2.927 93 T HA 0.156 4.504 4.350 -0.004 0.000 0.281 93 T C 1.174 175.873 174.700 -0.001 0.000 0.998 93 T CA -0.427 61.643 62.100 -0.051 0.000 1.019 93 T CB 1.563 70.404 68.868 -0.044 0.000 1.061 93 T HN 0.658 nan 8.240 nan 0.000 0.518 94 S N 1.500 117.245 115.700 0.074 0.000 2.370 94 S HA -0.097 4.371 4.470 -0.004 0.000 0.226 94 S C 2.286 176.861 174.600 -0.042 0.000 1.033 94 S CA 1.589 59.828 58.200 0.066 0.000 1.011 94 S CB -0.353 62.928 63.200 0.134 0.000 0.852 94 S HN 0.729 nan 8.310 nan 0.000 0.457 95 S N 1.358 117.045 115.700 -0.021 0.000 2.447 95 S HA -0.084 4.384 4.470 -0.004 0.000 0.233 95 S C 1.380 175.953 174.600 -0.045 0.000 1.006 95 S CA 0.671 58.855 58.200 -0.027 0.000 0.957 95 S CB -0.394 62.813 63.200 0.012 0.000 0.773 95 S HN 0.444 nan 8.310 nan 0.000 0.507 96 D N 1.416 121.778 120.400 -0.063 0.000 2.116 96 D HA -0.102 4.536 4.640 -0.004 0.000 0.193 96 D C 2.023 178.275 176.300 -0.080 0.000 0.998 96 D CA 1.047 55.005 54.000 -0.072 0.000 0.836 96 D CB -0.454 40.283 40.800 -0.105 0.000 0.951 96 D HN 0.248 nan 8.370 nan 0.000 0.449 97 V N 0.990 120.825 119.914 -0.131 0.000 2.283 97 V HA -0.192 3.926 4.120 -0.004 0.000 0.243 97 V C 2.732 178.664 176.094 -0.271 0.000 1.039 97 V CA 1.046 63.214 62.300 -0.220 0.000 1.016 97 V CB -0.574 31.031 31.823 -0.364 0.000 0.650 97 V HN 0.145 nan 8.190 nan 0.000 0.449 98 L N 0.087 121.128 121.223 -0.304 0.000 1.990 98 L HA -0.241 4.097 4.340 -0.004 0.000 0.213 98 L C 2.350 179.256 176.870 0.061 0.000 1.072 98 L CA 1.943 56.708 54.840 -0.125 0.000 0.755 98 L CB -0.765 41.254 42.059 -0.067 0.000 0.889 98 L HN 0.341 nan 8.230 nan 0.000 0.432 99 D N -1.249 119.179 120.400 0.047 0.000 2.194 99 D HA -0.097 4.541 4.640 -0.004 0.000 0.204 99 D C 2.240 178.598 176.300 0.096 0.000 0.964 99 D CA 1.266 55.331 54.000 0.109 0.000 0.846 99 D CB -0.194 40.660 40.800 0.091 0.000 0.962 99 D HN 0.232 nan 8.370 nan 0.000 0.490 100 T N 0.659 115.243 114.554 0.050 0.000 2.746 100 T HA -0.100 4.247 4.350 -0.004 0.000 0.267 100 T C 2.033 176.771 174.700 0.063 0.000 1.039 100 T CA 1.399 63.526 62.100 0.044 0.000 1.142 100 T CB -0.241 68.640 68.868 0.022 0.000 0.866 100 T HN 0.173 nan 8.240 nan 0.000 0.444 101 A N 2.395 125.274 122.820 0.098 0.000 1.902 101 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 101 A C 2.270 179.930 177.584 0.126 0.000 1.181 101 A CA 1.473 53.604 52.037 0.156 0.000 0.623 101 A CB -0.608 18.607 19.000 0.357 0.000 0.818 101 A HN 0.366 nan 8.150 nan 0.000 0.443 102 N N 0.378 119.178 118.700 0.166 0.000 2.244 102 N HA -0.091 4.647 4.740 -0.004 0.000 0.183 102 N C 1.952 177.465 175.510 0.005 0.000 1.016 102 N CA 1.470 54.608 53.050 0.145 0.000 0.866 102 N CB -0.405 38.257 38.487 0.292 0.000 0.980 102 N HN 0.481 nan 8.380 nan 0.000 0.430 103 S N 1.502 117.208 115.700 0.010 0.000 2.359 103 S HA -0.073 4.395 4.470 -0.004 0.000 0.224 103 S C 2.169 176.731 174.600 -0.064 0.000 1.035 103 S CA 0.802 58.970 58.200 -0.054 0.000 1.018 103 S CB -0.451 62.735 63.200 -0.023 0.000 0.876 103 S HN 0.268 nan 8.310 nan 0.000 0.448 104 L N 1.150 122.354 121.223 -0.032 0.000 2.043 104 L HA -0.213 4.125 4.340 -0.004 0.000 0.212 104 L C 2.817 179.631 176.870 -0.094 0.000 1.075 104 L CA 1.408 56.220 54.840 -0.047 0.000 0.752 104 L CB -0.717 41.328 42.059 -0.024 0.000 0.891 104 L HN 0.369 nan 8.230 nan 0.000 0.432 105 A N -0.277 122.469 122.820 -0.122 0.000 1.897 105 A HA -0.076 4.242 4.320 -0.004 0.000 0.215 105 A C 2.222 179.716 177.584 -0.150 0.000 1.181 105 A CA 1.106 52.993 52.037 -0.251 0.000 0.620 105 A CB -0.540 18.261 19.000 -0.332 0.000 0.821 105 A HN 0.346 nan 8.150 nan 0.000 0.443 106 L N -0.583 120.567 121.223 -0.121 0.000 2.156 106 L HA -0.106 4.232 4.340 -0.004 0.000 0.208 106 L C 2.477 179.332 176.870 -0.025 0.000 1.095 106 L CA 0.644 55.384 54.840 -0.167 0.000 0.770 106 L CB -0.484 41.197 42.059 -0.629 0.000 0.914 106 L HN 0.226 nan 8.230 nan 0.000 0.439 107 V N 0.019 119.907 119.914 -0.044 0.000 2.261 107 V HA -0.277 3.841 4.120 -0.004 0.000 0.246 107 V C 2.548 178.657 176.094 0.025 0.000 1.047 107 V CA 2.033 64.344 62.300 0.017 0.000 1.015 107 V CB -0.372 31.439 31.823 -0.019 0.000 0.642 107 V HN 0.420 nan 8.190 nan 0.000 0.446 108 E N 0.825 121.009 120.200 -0.026 0.000 2.058 108 E HA -0.205 4.143 4.350 -0.004 0.000 0.194 108 E C 2.114 178.700 176.600 -0.024 0.000 0.997 108 E CA 1.862 58.234 56.400 -0.046 0.000 0.801 108 E CB -0.602 29.034 29.700 -0.108 0.000 0.746 108 E HN 0.497 nan 8.360 nan 0.000 0.450 109 A N 0.124 122.948 122.820 0.007 0.000 1.940 109 A HA -0.080 4.238 4.320 -0.004 0.000 0.219 109 A C 2.479 180.149 177.584 0.142 0.000 1.176 109 A CA 1.929 54.025 52.037 0.098 0.000 0.631 109 A CB -1.347 17.825 19.000 0.288 0.000 0.814 109 A HN 0.424 nan 8.150 nan 0.000 0.446 110 G N -0.422 108.498 108.800 0.200 0.000 2.418 110 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.217 110 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.217 110 G C 1.679 176.634 174.900 0.092 0.000 1.158 110 G CA 1.076 46.285 45.100 0.182 0.000 0.771 110 G HN 0.587 nan 8.290 nan 0.000 0.545 111 K N -0.097 120.342 120.400 0.064 0.000 2.057 111 K HA 0.098 4.416 4.320 -0.004 0.000 0.206 111 K C 2.397 179.015 176.600 0.031 0.000 1.050 111 K CA 0.744 57.054 56.287 0.038 0.000 0.935 111 K CB -0.205 32.306 32.500 0.018 0.000 0.715 111 K HN 0.311 nan 8.250 nan 0.000 0.439 112 I N 0.772 121.343 120.570 0.002 0.000 2.286 112 I HA -0.275 3.893 4.170 -0.004 0.000 0.248 112 I C 2.051 178.203 176.117 0.059 0.000 1.115 112 I CA 0.748 62.028 61.300 -0.033 0.000 1.392 112 I CB -0.147 37.745 38.000 -0.182 0.000 1.065 112 I HN 0.092 nan 8.210 nan 0.000 0.418 113 L N -0.043 121.230 121.223 0.084 0.000 2.056 113 L HA -0.159 4.179 4.340 -0.004 0.000 0.207 113 L C 2.238 179.183 176.870 0.124 0.000 1.078 113 L CA 1.619 56.553 54.840 0.156 0.000 0.749 113 L CB -0.916 41.214 42.059 0.118 0.000 0.901 113 L HN 0.192 nan 8.230 nan 0.000 0.433 114 L N 0.077 121.351 121.223 0.084 0.000 2.027 114 L HA -0.134 4.204 4.340 -0.004 0.000 0.206 114 L C 2.662 179.581 176.870 0.080 0.000 1.074 114 L CA 2.387 57.269 54.840 0.069 0.000 0.745 114 L CB -1.089 41.001 42.059 0.052 0.000 0.898 114 L HN 0.377 nan 8.230 nan 0.000 0.433 115 E N -0.604 119.646 120.200 0.084 0.000 2.085 115 E HA -0.253 4.095 4.350 -0.004 0.000 0.194 115 E C 2.285 178.956 176.600 0.118 0.000 0.994 115 E CA 1.810 58.264 56.400 0.090 0.000 0.801 115 E CB -1.428 28.320 29.700 0.080 0.000 0.743 115 E HN 0.793 nan 8.360 nan 0.000 0.453 116 S N 0.004 115.799 115.700 0.158 0.000 2.406 116 S HA 0.018 4.486 4.470 -0.004 0.000 0.228 116 S C 2.187 176.869 174.600 0.135 0.000 1.020 116 S CA 1.050 59.341 58.200 0.153 0.000 0.965 116 S CB -0.205 63.129 63.200 0.223 0.000 0.798 116 S HN 0.462 nan 8.310 nan 0.000 0.488 117 L N 0.959 122.265 121.223 0.139 0.000 2.027 117 L HA -0.065 4.273 4.340 -0.004 0.000 0.206 117 L C 2.657 179.624 176.870 0.161 0.000 1.074 117 L CA 1.673 56.611 54.840 0.163 0.000 0.745 117 L CB -0.427 41.700 42.059 0.114 0.000 0.898 117 L HN 0.361 nan 8.230 nan 0.000 0.433 118 K N -0.208 120.258 120.400 0.111 0.000 2.063 118 K HA -0.289 4.029 4.320 -0.004 0.000 0.208 118 K C 1.905 178.581 176.600 0.126 0.000 1.048 118 K CA 1.957 58.299 56.287 0.092 0.000 0.928 118 K CB -0.147 32.394 32.500 0.069 0.000 0.713 118 K HN 0.331 nan 8.250 nan 0.000 0.442 119 E N 0.100 120.384 120.200 0.140 0.000 2.118 119 E HA -0.220 4.128 4.350 -0.004 0.000 0.195 119 E C 1.787 178.531 176.600 0.239 0.000 0.992 119 E CA 0.945 57.439 56.400 0.158 0.000 0.804 119 E CB -0.083 29.694 29.700 0.127 0.000 0.741 119 E HN 0.212 nan 8.360 nan 0.000 0.458 120 F N 0.911 120.898 119.950 0.061 0.000 2.186 120 F HA -0.164 4.361 4.527 -0.004 0.000 0.299 120 F C 2.084 177.961 175.800 0.128 0.000 1.090 120 F CA 0.754 58.796 58.000 0.070 0.000 1.307 120 F CB -0.789 38.232 39.000 0.034 0.000 1.019 120 F HN 0.184 nan 8.300 nan 0.000 0.489 121 C N 0.491 119.875 119.300 0.140 0.000 2.429 121 C HA -0.181 4.276 4.460 -0.004 0.000 0.277 121 C C 2.518 177.690 174.990 0.304 0.000 1.262 121 C CA 1.281 60.369 59.018 0.117 0.000 1.733 121 C CB -1.092 26.659 27.740 0.018 0.000 2.010 121 C HN 0.434 nan 8.230 nan 0.000 0.483 122 D N 0.512 121.055 120.400 0.238 0.000 2.097 122 D HA -0.101 4.536 4.640 -0.004 0.000 0.195 122 D C 2.195 178.639 176.300 0.240 0.000 0.989 122 D CA 1.031 55.177 54.000 0.243 0.000 0.827 122 D CB -0.617 40.288 40.800 0.175 0.000 0.966 122 D HN 0.270 nan 8.370 nan 0.000 0.456 123 V N 1.014 121.055 119.914 0.213 0.000 2.343 123 V HA -0.214 3.904 4.120 -0.004 0.000 0.247 123 V C 2.612 178.805 176.094 0.166 0.000 1.051 123 V CA 1.175 63.590 62.300 0.193 0.000 1.036 123 V CB -0.422 31.547 31.823 0.242 0.000 0.654 123 V HN 0.179 nan 8.190 nan 0.000 0.451 124 L N -1.133 120.176 121.223 0.142 0.000 2.046 124 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 124 L C 2.386 179.293 176.870 0.062 0.000 1.077 124 L CA 1.961 56.861 54.840 0.100 0.000 0.747 124 L CB -0.562 41.520 42.059 0.038 0.000 0.896 124 L HN 0.557 nan 8.230 nan 0.000 0.432 125 W N 1.523 122.741 121.300 -0.137 0.000 2.358 125 W HA -0.242 4.415 4.660 -0.004 0.000 0.303 125 W C 2.264 178.669 176.519 -0.190 0.000 1.208 125 W CA 2.053 59.149 57.345 -0.415 0.000 1.274 125 W CB -0.013 29.174 29.460 -0.455 0.000 1.138 125 W HN 0.315 nan 8.180 nan 0.000 0.515 126 E N 0.157 120.326 120.200 -0.052 0.000 2.051 126 E HA -0.213 4.135 4.350 -0.004 0.000 0.192 126 E C 2.055 178.550 176.600 -0.174 0.000 0.991 126 E CA 1.916 58.237 56.400 -0.131 0.000 0.799 126 E CB -0.311 29.401 29.700 0.020 0.000 0.748 126 E HN 0.092 nan 8.360 nan 0.000 0.449 127 V N 1.146 121.025 119.914 -0.059 0.000 2.427 127 V HA -0.206 3.912 4.120 -0.004 0.000 0.248 127 V C 2.434 178.499 176.094 -0.048 0.000 1.051 127 V CA 1.611 63.923 62.300 0.020 0.000 1.048 127 V CB -0.586 31.342 31.823 0.175 0.000 0.666 127 V HN 0.408 nan 8.190 nan 0.000 0.456 128 A N 0.189 122.905 122.820 -0.174 0.000 1.930 128 A HA -0.203 4.115 4.320 -0.004 0.000 0.217 128 A C 2.099 179.553 177.584 -0.217 0.000 1.175 128 A CA 1.841 53.766 52.037 -0.187 0.000 0.627 128 A CB -0.578 18.252 19.000 -0.283 0.000 0.815 128 A HN 0.604 nan 8.150 nan 0.000 0.443 129 N N -0.754 117.671 118.700 -0.459 0.000 2.270 129 N HA -0.128 4.610 4.740 -0.004 0.000 0.181 129 N C 1.951 177.166 175.510 -0.491 0.000 1.016 129 N CA 1.078 53.770 53.050 -0.597 0.000 0.870 129 N CB -0.240 37.810 38.487 -0.727 0.000 0.979 129 N HN 0.577 nan 8.380 nan 0.000 0.431 130 R N 0.443 120.669 120.500 -0.457 0.000 2.091 130 R HA -0.128 4.210 4.340 -0.004 0.000 0.238 130 R C 0.652 176.531 176.300 -0.702 0.000 1.136 130 R CA 1.449 57.190 56.100 -0.598 0.000 0.959 130 R CB -0.064 29.776 30.300 -0.766 0.000 0.856 130 R HN 0.283 nan 8.270 nan 0.000 0.437 131 Y N 0.069 120.306 120.300 -0.105 0.000 2.625 131 Y HA 0.196 4.744 4.550 -0.003 0.000 0.285 131 Y C 1.587 177.396 175.900 -0.153 0.000 1.168 131 Y CA -0.420 57.660 58.100 -0.033 0.000 1.250 131 Y CB 0.330 38.903 38.460 0.188 0.000 1.130 131 Y HN 0.014 nan 8.280 nan 0.000 0.526 132 K N 0.323 120.520 120.400 -0.339 0.000 2.059 132 K HA -0.227 4.090 4.320 -0.004 0.000 0.212 132 K C 0.643 176.886 176.600 -0.595 0.000 1.050 132 K CA 1.816 57.678 56.287 -0.709 0.000 0.927 132 K CB -0.079 31.655 32.500 -1.276 0.000 0.714 132 K HN 0.469 nan 8.250 nan 0.000 0.447 133 H N -0.315 118.689 119.070 -0.110 0.000 2.505 133 H HA 0.130 4.684 4.556 -0.004 0.000 0.286 133 H C -0.286 175.067 175.328 0.042 0.000 1.072 133 H CA 0.042 56.068 56.048 -0.036 0.000 1.141 133 H CB 0.348 30.075 29.762 -0.059 0.000 1.550 133 H HN 0.022 nan 8.280 nan 0.000 0.547 134 T N 5.086 119.732 114.554 0.154 0.000 2.769 134 T HA 0.122 4.470 4.350 -0.004 0.000 0.293 134 T C -2.329 172.460 174.700 0.149 0.000 0.931 134 T CA -1.142 61.066 62.100 0.180 0.000 1.139 134 T CB 1.067 70.103 68.868 0.279 0.000 0.881 134 T HN 0.145 nan 8.240 nan 0.000 0.532 135 P HA 0.281 nan 4.420 nan 0.000 0.268 135 P C -0.157 177.181 177.300 0.062 0.000 1.204 135 P CA -0.084 63.076 63.100 0.099 0.000 0.768 135 P CB 0.662 32.422 31.700 0.100 0.000 0.842 136 T N 2.081 116.662 114.554 0.045 0.000 2.821 136 T HA 0.514 4.862 4.350 -0.004 0.000 0.306 136 T C -1.298 173.365 174.700 -0.062 0.000 1.313 136 T CA -0.615 61.483 62.100 -0.004 0.000 1.012 136 T CB 0.656 69.556 68.868 0.052 0.000 1.298 136 T HN 0.147 nan 8.240 nan 0.000 0.502 137 I N 2.596 123.080 120.570 -0.144 0.000 2.365 137 I HA 0.641 4.809 4.170 -0.004 0.000 0.291 137 I C 0.809 176.813 176.117 -0.188 0.000 1.004 137 I CA 0.072 61.221 61.300 -0.252 0.000 1.311 137 I CB 0.745 38.440 38.000 -0.508 0.000 1.401 137 I HN 0.695 nan 8.210 nan 0.000 0.491 138 G N 7.115 115.820 108.800 -0.158 0.000 2.442 138 G HA2 0.437 4.395 3.960 -0.004 0.000 0.249 138 G HA3 0.437 4.395 3.960 -0.004 0.000 0.249 138 G C -0.505 174.338 174.900 -0.096 0.000 1.263 138 G CA -0.595 44.447 45.100 -0.096 0.000 0.846 138 G HN 0.676 nan 8.290 nan 0.000 0.555 139 R N 0.527 120.995 120.500 -0.054 0.000 2.502 139 R HA 0.506 4.844 4.340 -0.004 0.000 0.300 139 R C -0.636 175.635 176.300 -0.047 0.000 0.984 139 R CA -0.649 55.435 56.100 -0.026 0.000 0.882 139 R CB 2.107 32.405 30.300 -0.005 0.000 1.180 139 R HN 0.681 nan 8.270 nan 0.000 0.444 140 T N -0.840 113.686 114.554 -0.047 0.000 2.841 140 T HA 0.278 4.626 4.350 -0.004 0.000 0.283 140 T C 0.167 174.790 174.700 -0.129 0.000 1.000 140 T CA -0.827 61.173 62.100 -0.167 0.000 0.977 140 T CB 0.970 69.725 68.868 -0.189 0.000 0.979 140 T HN 0.825 nan 8.240 nan 0.000 0.446 141 H N 1.226 120.292 119.070 -0.007 0.000 2.862 141 H HA -0.225 4.329 4.556 -0.004 0.000 0.290 141 H C 1.494 176.809 175.328 -0.020 0.000 1.211 141 H CA 1.007 57.048 56.048 -0.011 0.000 1.140 141 H CB -1.854 27.903 29.762 -0.009 0.000 1.341 141 H HN 1.748 nan 8.280 nan 0.000 0.392 142 G N -0.782 108.025 108.800 0.012 0.000 2.212 142 G HA2 -0.282 3.676 3.960 -0.004 0.000 0.267 142 G HA3 -0.282 3.676 3.960 -0.004 0.000 0.267 142 G C 0.255 175.182 174.900 0.045 0.000 1.002 142 G CA 0.545 45.636 45.100 -0.016 0.000 0.729 142 G HN 0.512 nan 8.290 nan 0.000 0.517 143 V N 0.954 120.917 119.914 0.081 0.000 2.495 143 V HA 0.427 4.545 4.120 -0.004 0.000 0.298 143 V C 0.501 176.692 176.094 0.163 0.000 1.031 143 V CA -1.459 60.901 62.300 0.099 0.000 0.871 143 V CB 1.488 33.358 31.823 0.078 0.000 0.988 143 V HN 0.359 nan 8.190 nan 0.000 0.432 144 H N 2.797 121.864 119.070 -0.005 0.000 3.167 144 H HA 0.207 4.761 4.556 -0.004 0.000 0.306 144 H C 0.610 175.902 175.328 -0.061 0.000 0.965 144 H CA 0.828 56.853 56.048 -0.039 0.000 1.408 144 H CB 0.663 30.404 29.762 -0.036 0.000 1.406 144 H HN 0.849 nan 8.280 nan 0.000 0.576 145 A N 3.800 126.614 122.820 -0.010 0.000 2.392 145 A HA 0.315 4.632 4.320 -0.004 0.000 0.217 145 A C -0.006 177.485 177.584 -0.156 0.000 2.391 145 A CA -0.024 51.981 52.037 -0.053 0.000 1.329 145 A CB 0.571 19.551 19.000 -0.033 0.000 1.199 145 A HN 0.645 nan 8.150 nan 0.000 0.527 146 E N -0.248 119.834 120.200 -0.197 0.000 2.369 146 E HA 0.462 4.810 4.350 -0.004 0.000 0.270 146 E C -2.808 173.552 176.600 -0.401 0.000 0.909 146 E CA -2.305 53.861 56.400 -0.389 0.000 0.775 146 E CB 1.957 31.528 29.700 -0.215 0.000 1.270 146 E HN 0.157 nan 8.360 nan 0.000 0.445 147 P HA 0.035 nan 4.420 nan 0.000 0.269 147 P C -0.527 176.728 177.300 -0.075 0.000 1.217 147 P CA 0.147 63.056 63.100 -0.319 0.000 0.783 147 P CB 0.737 32.261 31.700 -0.293 0.000 0.898 148 T N -0.644 113.916 114.554 0.011 0.000 2.661 148 T HA 0.527 4.875 4.350 -0.004 0.000 0.305 148 T C -1.452 173.297 174.700 0.082 0.000 1.441 148 T CA -0.499 61.642 62.100 0.068 0.000 0.999 148 T CB 0.416 69.307 68.868 0.038 0.000 1.650 148 T HN 0.366 nan 8.240 nan 0.000 0.489 149 S N 0.284 116.036 115.700 0.086 0.000 2.532 149 S HA 0.568 5.036 4.470 -0.004 0.000 0.301 149 S C 0.563 175.210 174.600 0.079 0.000 1.083 149 S CA -0.591 57.670 58.200 0.101 0.000 1.025 149 S CB 1.224 64.484 63.200 0.100 0.000 1.056 149 S HN 0.640 nan 8.310 nan 0.000 0.494 150 F N 3.517 123.447 119.950 -0.033 0.000 2.234 150 F HA 0.184 4.709 4.527 -0.004 0.000 0.299 150 F C 2.086 177.834 175.800 -0.087 0.000 1.087 150 F CA 1.839 59.783 58.000 -0.093 0.000 1.340 150 F CB -0.817 38.109 39.000 -0.124 0.000 1.031 150 F HN 0.793 nan 8.300 nan 0.000 0.500 151 G N 0.802 109.581 108.800 -0.035 0.000 2.418 151 G HA2 -0.231 3.727 3.960 -0.004 0.000 0.217 151 G HA3 -0.231 3.727 3.960 -0.004 0.000 0.217 151 G C 1.845 176.685 174.900 -0.100 0.000 1.158 151 G CA 0.954 46.011 45.100 -0.071 0.000 0.771 151 G HN 0.422 nan 8.290 nan 0.000 0.545 152 L N -0.059 121.150 121.223 -0.024 0.000 2.046 152 L HA -0.108 4.230 4.340 -0.004 0.000 0.208 152 L C 3.048 179.716 176.870 -0.337 0.000 1.077 152 L CA 1.494 56.255 54.840 -0.132 0.000 0.747 152 L CB -0.318 41.736 42.059 -0.009 0.000 0.896 152 L HN 0.261 nan 8.230 nan 0.000 0.432 153 K N -0.548 119.602 120.400 -0.416 0.000 2.044 153 K HA -0.187 4.131 4.320 -0.004 0.000 0.210 153 K C 1.918 177.837 176.600 -1.135 0.000 1.049 153 K CA 1.518 57.423 56.287 -0.635 0.000 0.927 153 K CB -0.376 31.765 32.500 -0.599 0.000 0.713 153 K HN 0.139 nan 8.250 nan 0.000 0.443 154 V N 2.074 121.230 119.914 -1.263 0.000 2.407 154 V HA -0.219 3.899 4.120 -0.004 0.000 0.248 154 V C 2.208 177.905 176.094 -0.662 0.000 1.055 154 V CA 1.353 62.910 62.300 -1.238 0.000 1.049 154 V CB -0.451 30.867 31.823 -0.842 0.000 0.662 154 V HN 0.360 nan 8.190 nan 0.000 0.455 155 L N 0.516 121.398 121.223 -0.569 0.000 2.127 155 L HA -0.137 4.201 4.340 -0.004 0.000 0.211 155 L C 2.400 179.056 176.870 -0.358 0.000 1.089 155 L CA 1.928 56.447 54.840 -0.535 0.000 0.757 155 L CB -0.878 40.684 42.059 -0.828 0.000 0.899 155 L HN 0.482 nan 8.230 nan 0.000 0.434 156 G N -0.816 107.787 108.800 -0.329 0.000 2.408 156 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.217 156 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.217 156 G C 1.075 176.005 174.900 0.050 0.000 1.150 156 G CA 0.332 45.358 45.100 -0.124 0.000 0.776 156 G HN 0.366 nan 8.290 nan 0.000 0.542 157 W N -0.082 121.145 121.300 -0.122 0.000 2.379 157 W HA 0.040 4.698 4.660 -0.003 0.000 0.307 157 W C 2.194 178.613 176.519 -0.167 0.000 1.200 157 W CA 0.202 57.471 57.345 -0.127 0.000 1.297 157 W CB -1.626 27.751 29.460 -0.139 0.000 1.140 157 W HN 0.326 nan 8.180 nan 0.000 0.507 158 Y N 1.460 121.722 120.300 -0.063 0.000 2.114 158 Y HA -0.335 4.213 4.550 -0.004 0.000 0.282 158 Y C 2.902 178.712 175.900 -0.149 0.000 1.165 158 Y CA 2.799 60.802 58.100 -0.162 0.000 1.148 158 Y CB -0.906 37.430 38.460 -0.207 0.000 0.972 158 Y HN -0.134 nan 8.280 nan 0.000 0.504 159 S N -0.384 115.219 115.700 -0.161 0.000 2.370 159 S HA -0.286 4.182 4.470 -0.004 0.000 0.226 159 S C 2.099 176.656 174.600 -0.072 0.000 1.033 159 S CA 1.695 59.843 58.200 -0.086 0.000 1.011 159 S CB -0.584 62.674 63.200 0.096 0.000 0.852 159 S HN 0.733 nan 8.310 nan 0.000 0.457 160 E N -0.305 119.876 120.200 -0.032 0.000 2.077 160 E HA -0.122 4.226 4.350 -0.004 0.000 0.193 160 E C 2.045 178.605 176.600 -0.066 0.000 0.989 160 E CA 1.216 57.606 56.400 -0.017 0.000 0.800 160 E CB -0.103 29.615 29.700 0.030 0.000 0.746 160 E HN 0.418 nan 8.360 nan 0.000 0.452 161 M N 0.691 120.217 119.600 -0.123 0.000 2.254 161 M HA -0.079 4.399 4.480 -0.004 0.000 0.265 161 M C 1.889 178.090 176.300 -0.165 0.000 1.066 161 M CA 1.139 56.364 55.300 -0.125 0.000 1.123 161 M CB -0.474 32.018 32.600 -0.181 0.000 1.388 161 M HN 0.024 nan 8.290 nan 0.000 0.425 162 K N 0.238 120.460 120.400 -0.297 0.000 2.097 162 K HA -0.074 4.244 4.320 -0.004 0.000 0.205 162 K C 2.021 178.550 176.600 -0.118 0.000 1.050 162 K CA 0.954 57.089 56.287 -0.252 0.000 0.938 162 K CB -0.367 31.936 32.500 -0.328 0.000 0.718 162 K HN 0.434 nan 8.250 nan 0.000 0.442 163 R N 0.838 121.289 120.500 -0.082 0.000 2.120 163 R HA -0.041 4.297 4.340 -0.004 0.000 0.234 163 R C 1.861 178.143 176.300 -0.030 0.000 1.123 163 R CA 0.944 57.022 56.100 -0.036 0.000 0.975 163 R CB -0.210 30.081 30.300 -0.016 0.000 0.866 163 R HN 0.220 nan 8.270 nan 0.000 0.446 164 N N 0.310 118.987 118.700 -0.037 0.000 2.270 164 N HA -0.081 4.657 4.740 -0.004 0.000 0.181 164 N C 1.877 177.377 175.510 -0.017 0.000 1.016 164 N CA 0.753 53.788 53.050 -0.024 0.000 0.870 164 N CB -0.120 38.359 38.487 -0.013 0.000 0.979 164 N HN -0.004 nan 8.380 nan 0.000 0.431 165 V N 2.095 121.994 119.914 -0.024 0.000 2.255 165 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 165 V C 2.423 178.516 176.094 -0.003 0.000 1.051 165 V CA 1.577 63.871 62.300 -0.011 0.000 1.018 165 V CB -0.418 31.389 31.823 -0.026 0.000 0.641 165 V HN 0.304 nan 8.190 nan 0.000 0.445 166 Q N -0.247 119.548 119.800 -0.008 0.000 2.119 166 Q HA -0.166 4.172 4.340 -0.004 0.000 0.201 166 Q C 2.366 178.385 176.000 0.031 0.000 0.972 166 Q CA 1.455 57.264 55.803 0.010 0.000 0.847 166 Q CB -0.430 28.312 28.738 0.005 0.000 0.903 166 Q HN 0.610 nan 8.270 nan 0.000 0.433 167 R N 0.359 120.874 120.500 0.025 0.000 2.081 167 R HA -0.047 4.291 4.340 -0.004 0.000 0.235 167 R C 2.442 178.768 176.300 0.043 0.000 1.131 167 R CA 0.853 56.978 56.100 0.040 0.000 0.960 167 R CB -0.394 29.903 30.300 -0.005 0.000 0.856 167 R HN 0.188 nan 8.270 nan 0.000 0.436 168 L N 0.998 122.225 121.223 0.008 0.000 2.046 168 L HA -0.203 4.135 4.340 -0.004 0.000 0.208 168 L C 1.928 178.824 176.870 0.042 0.000 1.077 168 L CA 1.561 56.399 54.840 -0.004 0.000 0.747 168 L CB -0.172 41.880 42.059 -0.011 0.000 0.896 168 L HN 0.284 nan 8.230 nan 0.000 0.432 169 E N -0.443 119.786 120.200 0.048 0.000 2.085 169 E HA -0.268 4.080 4.350 -0.004 0.000 0.194 169 E C 2.242 178.894 176.600 0.087 0.000 0.994 169 E CA 1.304 57.739 56.400 0.058 0.000 0.801 169 E CB -0.046 29.678 29.700 0.039 0.000 0.743 169 E HN 0.471 nan 8.360 nan 0.000 0.453 170 R N 0.373 120.942 120.500 0.115 0.000 2.073 170 R HA -0.022 4.316 4.340 -0.004 0.000 0.229 170 R C 2.395 178.837 176.300 0.237 0.000 1.120 170 R CA 1.000 57.188 56.100 0.147 0.000 0.967 170 R CB -0.264 30.141 30.300 0.174 0.000 0.862 170 R HN 0.103 nan 8.270 nan 0.000 0.436 171 A N 1.259 124.275 122.820 0.327 0.000 1.933 171 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 171 A C 2.128 179.917 177.584 0.342 0.000 1.175 171 A CA 1.268 53.547 52.037 0.403 0.000 0.628 171 A CB -0.497 18.601 19.000 0.163 0.000 0.814 171 A HN 0.183 nan 8.150 nan 0.000 0.444 172 I N -0.400 120.307 120.570 0.229 0.000 2.179 172 I HA -0.284 3.884 4.170 -0.004 0.000 0.242 172 I C 2.499 178.699 176.117 0.137 0.000 1.088 172 I CA 1.719 63.139 61.300 0.200 0.000 1.357 172 I CB -0.449 37.627 38.000 0.126 0.000 1.051 172 I HN 0.419 nan 8.210 nan 0.000 0.409 173 E N 0.547 120.814 120.200 0.111 0.000 2.058 173 E HA -0.251 4.097 4.350 -0.004 0.000 0.194 173 E C 2.108 178.797 176.600 0.149 0.000 0.997 173 E CA 1.252 57.705 56.400 0.088 0.000 0.801 173 E CB -0.145 29.595 29.700 0.066 0.000 0.746 173 E HN 0.453 nan 8.360 nan 0.000 0.450 174 E N 0.227 120.501 120.200 0.123 0.000 2.209 174 E HA -0.148 4.200 4.350 -0.004 0.000 0.196 174 E C 1.788 178.451 176.600 0.105 0.000 0.993 174 E CA 0.771 57.212 56.400 0.067 0.000 0.819 174 E CB 0.118 29.809 29.700 -0.016 0.000 0.745 174 E HN 0.103 nan 8.360 nan 0.000 0.477 175 V N 0.639 120.610 119.914 0.095 0.000 3.621 175 V HA 0.014 4.132 4.120 -0.004 0.000 0.285 175 V C 1.114 177.209 176.094 0.003 0.000 1.346 175 V CA 0.413 62.683 62.300 -0.050 0.000 1.104 175 V CB 0.308 32.033 31.823 -0.163 0.000 0.913 175 V HN 0.034 nan 8.190 nan 0.000 0.432 176 S N 0.590 116.329 115.700 0.066 0.000 2.840 176 S HA 0.228 4.696 4.470 -0.004 0.000 0.235 176 S C -0.368 174.104 174.600 -0.213 0.000 0.968 176 S CA 0.017 58.168 58.200 -0.082 0.000 1.026 176 S CB -0.467 62.628 63.200 -0.175 0.000 0.788 176 S HN 0.563 nan 8.310 nan 0.000 0.487 177 Y N 0.523 120.781 120.300 -0.069 0.000 2.341 177 Y HA 0.638 5.186 4.550 -0.004 0.000 0.338 177 Y C 0.789 176.665 175.900 -0.040 0.000 0.965 177 Y CA -0.857 57.212 58.100 -0.052 0.000 1.108 177 Y CB 1.320 39.747 38.460 -0.056 0.000 1.180 177 Y HN 0.135 nan 8.280 nan 0.000 0.458 178 G N 2.078 110.930 108.800 0.087 0.000 2.938 178 G HA2 0.766 4.724 3.960 -0.004 0.000 0.258 178 G HA3 0.766 4.724 3.960 -0.004 0.000 0.258 178 G C -1.431 173.512 174.900 0.071 0.000 1.356 178 G CA -1.165 43.973 45.100 0.063 0.000 1.052 178 G HN 0.543 nan 8.290 nan 0.000 0.550 179 K N -1.357 119.067 120.400 0.041 0.000 2.525 179 K HA 0.550 4.868 4.320 -0.004 0.000 0.254 179 K C -1.684 174.918 176.600 0.003 0.000 0.934 179 K CA -0.821 55.484 56.287 0.030 0.000 0.802 179 K CB 2.262 34.766 32.500 0.006 0.000 1.295 179 K HN 0.226 nan 8.250 nan 0.000 0.433 180 I N 3.586 124.169 120.570 0.022 0.000 2.862 180 I HA 0.099 4.267 4.170 -0.004 0.000 0.285 180 I C 0.109 176.244 176.117 0.030 0.000 1.339 180 I CA -0.430 60.869 61.300 -0.002 0.000 1.002 180 I CB 0.300 38.294 38.000 -0.011 0.000 1.618 180 I HN 0.941 nan 8.210 nan 0.000 0.593 181 S N 0.432 116.070 115.700 -0.103 0.000 2.787 181 S HA 0.515 4.982 4.470 -0.004 0.000 0.255 181 S C 0.853 175.270 174.600 -0.305 0.000 1.051 181 S CA 0.063 58.044 58.200 -0.365 0.000 1.124 181 S CB 1.109 63.889 63.200 -0.699 0.000 1.104 181 S HN 0.812 nan 8.310 nan 0.000 0.623 182 G N 1.648 110.344 108.800 -0.174 0.000 2.693 182 G HA2 0.070 4.028 3.960 -0.004 0.000 0.226 182 G HA3 0.070 4.028 3.960 -0.004 0.000 0.226 182 G C 0.905 175.728 174.900 -0.128 0.000 1.354 182 G CA -0.226 44.790 45.100 -0.141 0.000 0.873 182 G HN 1.249 nan 8.290 nan 0.000 0.562 183 A N -1.117 121.647 122.820 -0.095 0.000 1.884 183 A HA 0.125 4.442 4.320 -0.004 0.000 0.219 183 A C 2.490 180.036 177.584 -0.063 0.000 1.197 183 A CA 4.609 56.608 52.037 -0.063 0.000 0.637 183 A CB -0.777 18.196 19.000 -0.046 0.000 0.827 183 A HN 2.390 nan 8.150 nan 0.000 0.450 184 V N -5.265 114.601 119.914 -0.079 0.000 3.070 184 V HA 0.639 4.757 4.120 -0.004 0.000 0.345 184 V C 0.959 176.987 176.094 -0.111 0.000 1.403 184 V CA 0.489 62.748 62.300 -0.068 0.000 1.155 184 V CB -0.630 31.168 31.823 -0.041 0.000 1.140 184 V HN 1.753 nan 8.190 nan 0.000 0.505 185 G N 2.674 111.362 108.800 -0.187 0.000 2.141 185 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.242 185 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.242 185 G C 0.208 174.830 174.900 -0.463 0.000 0.982 185 G CA 0.417 45.338 45.100 -0.298 0.000 0.662 185 G HN 0.975 nan 8.290 nan 0.000 0.527 186 N N -0.638 117.852 118.700 -0.351 0.000 2.234 186 N HA 0.320 5.058 4.740 -0.004 0.000 0.227 186 N C 0.760 176.220 175.510 -0.084 0.000 1.151 186 N CA -0.366 52.564 53.050 -0.199 0.000 0.865 186 N CB -0.320 38.136 38.487 -0.051 0.000 1.066 186 N HN 0.737 nan 8.380 nan 0.000 0.515 187 Y N -1.679 118.607 120.300 -0.022 0.000 4.604 187 Y HA -0.343 4.205 4.550 -0.003 0.000 0.230 187 Y C 1.770 177.659 175.900 -0.018 0.000 1.066 187 Y CA 0.247 58.332 58.100 -0.024 0.000 1.990 187 Y CB -2.162 36.284 38.460 -0.024 0.000 1.619 187 Y HN 0.339 nan 8.280 nan 0.000 0.649 188 A N 0.536 123.380 122.820 0.039 0.000 1.908 188 A HA -0.222 4.096 4.320 -0.004 0.000 0.218 188 A C 2.009 179.607 177.584 0.022 0.000 1.181 188 A CA 2.173 54.227 52.037 0.029 0.000 0.627 188 A CB -0.330 18.669 19.000 -0.003 0.000 0.818 188 A HN 0.587 nan 8.150 nan 0.000 0.445 189 N N -1.643 117.054 118.700 -0.006 0.000 2.254 189 N HA 0.170 4.907 4.740 -0.004 0.000 0.190 189 N C -0.425 175.082 175.510 -0.006 0.000 1.107 189 N CA 0.686 53.713 53.050 -0.038 0.000 0.869 189 N CB 1.468 39.897 38.487 -0.096 0.000 0.983 189 N HN 0.287 nan 8.380 nan 0.000 0.487 190 V N 2.111 122.062 119.914 0.063 0.000 2.653 190 V HA 0.381 4.498 4.120 -0.004 0.000 0.298 190 V C -2.795 173.392 176.094 0.155 0.000 1.097 190 V CA -1.897 60.473 62.300 0.117 0.000 0.908 190 V CB 2.641 34.506 31.823 0.069 0.000 1.024 190 V HN -0.159 nan 8.190 nan 0.000 0.435 191 P HA 0.288 nan 4.420 nan 0.000 0.269 191 P C -2.290 174.962 177.300 -0.081 0.000 1.209 191 P CA -1.371 61.744 63.100 0.026 0.000 0.776 191 P CB 0.305 32.009 31.700 0.006 0.000 0.876 192 P HA -0.127 nan 4.420 nan 0.000 0.226 192 P C 1.229 178.331 177.300 -0.331 0.000 1.153 192 P CA 1.436 64.143 63.100 -0.656 0.000 0.777 192 P CB -0.333 30.680 31.700 -1.144 0.000 0.794 193 E N 0.515 120.580 120.200 -0.225 0.000 2.107 193 E HA -0.066 4.282 4.350 -0.004 0.000 0.191 193 E C 2.182 178.677 176.600 -0.176 0.000 0.982 193 E CA 1.140 57.438 56.400 -0.169 0.000 0.809 193 E CB -1.555 28.075 29.700 -0.118 0.000 0.756 193 E HN 0.063 nan 8.360 nan 0.000 0.459 194 V N 1.248 121.040 119.914 -0.203 0.000 2.295 194 V HA -0.287 3.831 4.120 -0.004 0.000 0.246 194 V C 2.624 178.591 176.094 -0.211 0.000 1.049 194 V CA 2.324 64.456 62.300 -0.279 0.000 1.024 194 V CB -0.332 31.182 31.823 -0.515 0.000 0.648 194 V HN 0.733 nan 8.190 nan 0.000 0.447 195 E N 0.074 120.189 120.200 -0.142 0.000 2.049 195 E HA -0.308 4.039 4.350 -0.004 0.000 0.198 195 E C 2.346 178.872 176.600 -0.123 0.000 1.007 195 E CA 1.801 58.156 56.400 -0.076 0.000 0.809 195 E CB -0.245 29.485 29.700 0.050 0.000 0.749 195 E HN 0.640 nan 8.360 nan 0.000 0.450 196 E N 0.699 120.807 120.200 -0.153 0.000 2.077 196 E HA -0.225 4.123 4.350 -0.004 0.000 0.193 196 E C 1.894 178.347 176.600 -0.246 0.000 0.989 196 E CA 1.253 57.552 56.400 -0.168 0.000 0.800 196 E CB 0.053 29.659 29.700 -0.156 0.000 0.746 196 E HN 0.243 nan 8.360 nan 0.000 0.452 197 K N 0.137 120.360 120.400 -0.294 0.000 2.031 197 K HA -0.038 4.280 4.320 -0.004 0.000 0.205 197 K C 2.306 178.434 176.600 -0.787 0.000 1.049 197 K CA 0.993 56.974 56.287 -0.510 0.000 0.939 197 K CB -0.193 32.087 32.500 -0.367 0.000 0.717 197 K HN 0.090 nan 8.250 nan 0.000 0.438 198 A N 1.709 124.289 122.820 -0.400 0.000 1.908 198 A HA -0.153 4.165 4.320 -0.004 0.000 0.218 198 A C 2.158 179.642 177.584 -0.166 0.000 1.181 198 A CA 1.413 53.338 52.037 -0.187 0.000 0.627 198 A CB -0.724 18.244 19.000 -0.053 0.000 0.818 198 A HN 0.159 nan 8.150 nan 0.000 0.445 199 L N 0.316 121.438 121.223 -0.169 0.000 2.109 199 L HA -0.140 4.198 4.340 -0.004 0.000 0.207 199 L C 2.997 179.779 176.870 -0.146 0.000 1.086 199 L CA 1.374 56.145 54.840 -0.115 0.000 0.760 199 L CB -0.540 41.464 42.059 -0.092 0.000 0.910 199 L HN 0.617 nan 8.230 nan 0.000 0.437 200 S N -0.453 115.102 115.700 -0.242 0.000 2.382 200 S HA -0.234 4.234 4.470 -0.004 0.000 0.228 200 S C 1.964 176.498 174.600 -0.110 0.000 1.027 200 S CA 1.027 59.108 58.200 -0.198 0.000 0.991 200 S CB -0.933 62.130 63.200 -0.228 0.000 0.823 200 S HN 0.490 nan 8.310 nan 0.000 0.469 201 Y N 1.624 121.909 120.300 -0.026 0.000 2.333 201 Y HA 0.101 4.649 4.550 -0.004 0.000 0.290 201 Y C 2.134 178.027 175.900 -0.013 0.000 1.144 201 Y CA 0.487 58.578 58.100 -0.015 0.000 1.228 201 Y CB -0.444 38.013 38.460 -0.004 0.000 0.985 201 Y HN 0.238 nan 8.280 nan 0.000 0.542 202 L N -0.627 120.663 121.223 0.111 0.000 2.591 202 L HA 0.192 4.529 4.340 -0.004 0.000 0.228 202 L C 1.617 178.495 176.870 0.013 0.000 1.133 202 L CA 0.673 55.549 54.840 0.059 0.000 0.880 202 L CB -0.368 41.715 42.059 0.040 0.000 1.033 202 L HN 0.461 nan 8.230 nan 0.000 0.450 203 G N 0.461 109.257 108.800 -0.007 0.000 2.136 203 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.242 203 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.242 203 G C 0.014 174.869 174.900 -0.075 0.000 0.989 203 G CA -0.007 45.073 45.100 -0.034 0.000 0.682 203 G HN 0.229 nan 8.290 nan 0.000 0.522 204 L N -1.043 120.124 121.223 -0.093 0.000 2.286 204 L HA 0.733 5.070 4.340 -0.004 0.000 0.265 204 L C 0.450 177.202 176.870 -0.197 0.000 1.012 204 L CA -1.255 53.500 54.840 -0.142 0.000 0.818 204 L CB 1.647 43.649 42.059 -0.095 0.000 1.337 204 L HN 0.014 nan 8.230 nan 0.000 0.438 205 K N 0.895 121.104 120.400 -0.318 0.000 2.208 205 K HA 0.477 4.794 4.320 -0.004 0.000 0.247 205 K C -2.607 173.910 176.600 -0.139 0.000 0.953 205 K CA -1.826 54.271 56.287 -0.317 0.000 0.837 205 K CB 1.354 33.494 32.500 -0.599 0.000 1.131 205 K HN 0.219 nan 8.250 nan 0.000 0.431 206 P HA 0.009 nan 4.420 nan 0.000 0.271 206 P C -0.723 176.728 177.300 0.251 0.000 1.226 206 P CA -0.187 62.966 63.100 0.088 0.000 0.765 206 P CB 0.545 32.275 31.700 0.049 0.000 0.835 207 E N 6.324 126.672 120.200 0.248 0.000 2.585 207 E HA -0.048 4.300 4.350 -0.004 0.000 0.252 207 E C -1.390 175.285 176.600 0.126 0.000 0.981 207 E CA -0.972 55.533 56.400 0.175 0.000 0.943 207 E CB -0.060 29.686 29.700 0.076 0.000 0.923 207 E HN 0.318 nan 8.360 nan 0.000 0.486 208 P HA -0.100 nan 4.420 nan 0.000 0.216 208 P C -0.529 176.817 177.300 0.077 0.000 1.153 208 P CA 0.884 64.028 63.100 0.073 0.000 0.848 208 P CB 0.211 31.931 31.700 0.034 0.000 0.787 209 V N -1.326 118.613 119.914 0.041 0.000 2.525 209 V HA 0.473 4.591 4.120 -0.004 0.000 0.299 209 V C 0.014 176.111 176.094 0.005 0.000 1.034 209 V CA -0.906 61.419 62.300 0.041 0.000 0.863 209 V CB 1.408 33.242 31.823 0.019 0.000 0.999 209 V HN 0.049 nan 8.190 nan 0.000 0.423 210 S N 2.347 118.038 115.700 -0.015 0.000 2.704 210 S HA 0.845 5.313 4.470 -0.004 0.000 0.305 210 S C 0.343 174.906 174.600 -0.062 0.000 1.107 210 S CA 0.011 58.188 58.200 -0.039 0.000 0.993 210 S CB 2.088 65.261 63.200 -0.046 0.000 1.110 210 S HN 0.998 nan 8.310 nan 0.000 0.534 211 T N -1.491 113.036 114.554 -0.045 0.000 3.123 211 T HA 0.281 4.629 4.350 -0.004 0.000 0.266 211 T C 1.249 175.916 174.700 -0.054 0.000 1.170 211 T CA -0.127 61.949 62.100 -0.040 0.000 0.978 211 T CB -0.632 68.234 68.868 -0.004 0.000 2.402 211 T HN 0.639 nan 8.240 nan 0.000 0.525 212 Q N -0.430 119.354 119.800 -0.027 0.000 2.364 212 Q HA 0.148 4.486 4.340 -0.004 0.000 0.209 212 Q C -0.103 175.885 176.000 -0.021 0.000 0.977 212 Q CA 0.506 56.294 55.803 -0.025 0.000 0.885 212 Q CB -0.004 28.737 28.738 0.005 0.000 0.941 212 Q HN 0.423 nan 8.270 nan 0.000 0.464 213 V N -0.412 119.490 119.914 -0.021 0.000 3.078 213 V HA 0.256 4.374 4.120 -0.004 0.000 0.311 213 V C -0.740 175.344 176.094 -0.016 0.000 1.138 213 V CA -0.985 61.300 62.300 -0.024 0.000 1.007 213 V CB 2.427 34.222 31.823 -0.047 0.000 1.045 213 V HN -0.108 nan 8.190 nan 0.000 0.432 214 V N 6.307 126.231 119.914 0.016 0.000 2.599 214 V HA 0.151 4.269 4.120 -0.004 0.000 0.300 214 V C -1.900 174.234 176.094 0.068 0.000 1.034 214 V CA -0.890 61.448 62.300 0.065 0.000 1.115 214 V CB 0.782 32.694 31.823 0.148 0.000 0.934 214 V HN 0.775 nan 8.190 nan 0.000 0.485 215 P HA 0.084 nan 4.420 nan 0.000 0.265 215 P C -0.021 177.355 177.300 0.126 0.000 1.193 215 P CA -0.246 62.875 63.100 0.034 0.000 0.765 215 P CB 0.738 32.437 31.700 -0.002 0.000 0.823 216 R N 1.921 122.476 120.500 0.091 0.000 2.310 216 R HA -0.027 4.311 4.340 -0.004 0.000 0.202 216 R C 1.613 178.061 176.300 0.247 0.000 0.933 216 R CA 0.603 56.818 56.100 0.192 0.000 1.054 216 R CB -0.751 29.535 30.300 -0.024 0.000 0.985 216 R HN 0.563 nan 8.270 nan 0.000 0.489 217 D N -0.151 120.339 120.400 0.149 0.000 2.218 217 D HA -0.206 4.432 4.640 -0.004 0.000 0.204 217 D C 1.139 177.535 176.300 0.159 0.000 0.976 217 D CA 0.888 54.969 54.000 0.136 0.000 0.853 217 D CB -0.040 40.804 40.800 0.073 0.000 0.939 217 D HN 0.200 nan 8.370 nan 0.000 0.481 218 R N -0.078 120.477 120.500 0.092 0.000 2.066 218 R HA -0.075 4.263 4.340 -0.004 0.000 0.232 218 R C 2.390 178.721 176.300 0.053 0.000 1.131 218 R CA 1.429 57.522 56.100 -0.010 0.000 0.955 218 R CB -0.604 29.560 30.300 -0.226 0.000 0.851 218 R HN 0.389 nan 8.270 nan 0.000 0.432 219 H N 0.510 119.658 119.070 0.131 0.000 2.387 219 H HA 0.027 4.581 4.556 -0.003 0.000 0.299 219 H C 2.048 177.527 175.328 0.251 0.000 1.090 219 H CA 1.359 57.502 56.048 0.157 0.000 1.332 219 H CB -0.251 29.640 29.762 0.215 0.000 1.386 219 H HN 0.300 nan 8.280 nan 0.000 0.516 220 A N 0.510 123.537 122.820 0.345 0.000 1.930 220 A HA -0.153 4.165 4.320 -0.004 0.000 0.217 220 A C 2.122 179.845 177.584 0.231 0.000 1.175 220 A CA 1.229 53.422 52.037 0.259 0.000 0.627 220 A CB -0.931 18.187 19.000 0.197 0.000 0.815 220 A HN 0.433 nan 8.150 nan 0.000 0.443 221 F N -0.946 119.088 119.950 0.140 0.000 2.134 221 F HA -0.191 4.335 4.527 -0.003 0.000 0.299 221 F C 2.125 178.013 175.800 0.148 0.000 1.097 221 F CA 2.007 60.074 58.000 0.112 0.000 1.264 221 F CB -0.464 38.581 39.000 0.075 0.000 1.001 221 F HN 0.389 nan 8.300 nan 0.000 0.479 222 Y N 0.547 120.944 120.300 0.161 0.000 2.114 222 Y HA -0.220 4.328 4.550 -0.004 0.000 0.284 222 Y C 2.023 177.926 175.900 0.005 0.000 1.143 222 Y CA 2.147 60.299 58.100 0.087 0.000 1.135 222 Y CB -0.513 38.005 38.460 0.097 0.000 0.980 222 Y HN 0.072 nan 8.280 nan 0.000 0.499 223 L N -0.998 120.406 121.223 0.302 0.000 2.109 223 L HA -0.191 4.147 4.340 -0.004 0.000 0.207 223 L C 2.536 179.434 176.870 0.047 0.000 1.086 223 L CA 1.272 56.237 54.840 0.209 0.000 0.760 223 L CB -0.678 41.558 42.059 0.294 0.000 0.910 223 L HN 0.107 nan 8.230 nan 0.000 0.437 224 S N -0.654 115.036 115.700 -0.018 0.000 2.370 224 S HA -0.200 4.268 4.470 -0.004 0.000 0.226 224 S C 2.034 176.522 174.600 -0.186 0.000 1.033 224 S CA 1.935 60.073 58.200 -0.102 0.000 1.011 224 S CB -0.369 62.727 63.200 -0.174 0.000 0.852 224 S HN 0.444 nan 8.310 nan 0.000 0.457 225 T N 2.530 116.893 114.554 -0.319 0.000 2.720 225 T HA -0.046 4.302 4.350 -0.004 0.000 0.268 225 T C 1.662 176.250 174.700 -0.186 0.000 1.037 225 T CA 0.972 62.896 62.100 -0.293 0.000 1.144 225 T CB -0.390 68.269 68.868 -0.348 0.000 0.864 225 T HN 0.108 nan 8.240 nan 0.000 0.444 226 L N 1.109 122.224 121.223 -0.181 0.000 2.079 226 L HA 0.012 4.350 4.340 -0.004 0.000 0.210 226 L C 2.737 179.580 176.870 -0.046 0.000 1.081 226 L CA 1.498 56.271 54.840 -0.112 0.000 0.752 226 L CB -1.204 40.808 42.059 -0.079 0.000 0.896 226 L HN 0.252 nan 8.230 nan 0.000 0.433 227 A N -0.878 121.922 122.820 -0.033 0.000 1.969 227 A HA -0.112 4.206 4.320 -0.004 0.000 0.218 227 A C 2.308 179.868 177.584 -0.041 0.000 1.169 227 A CA 1.360 53.383 52.037 -0.022 0.000 0.635 227 A CB -0.580 18.410 19.000 -0.015 0.000 0.810 227 A HN 0.378 nan 8.150 nan 0.000 0.445 228 I N -0.330 120.205 120.570 -0.059 0.000 2.315 228 I HA -0.180 3.988 4.170 -0.004 0.000 0.248 228 I C 2.264 178.357 176.117 -0.041 0.000 1.117 228 I CA 0.857 62.126 61.300 -0.053 0.000 1.404 228 I CB -0.269 37.690 38.000 -0.069 0.000 1.071 228 I HN 0.139 nan 8.210 nan 0.000 0.419 229 V N 1.257 121.145 119.914 -0.043 0.000 2.332 229 V HA -0.332 3.786 4.120 -0.004 0.000 0.248 229 V C 2.742 178.829 176.094 -0.012 0.000 1.055 229 V CA 2.108 64.396 62.300 -0.020 0.000 1.038 229 V CB -1.206 30.607 31.823 -0.017 0.000 0.651 229 V HN 0.511 nan 8.190 nan 0.000 0.450 230 A N -0.094 122.713 122.820 -0.023 0.000 1.969 230 A HA -0.026 4.292 4.320 -0.004 0.000 0.218 230 A C 2.376 179.936 177.584 -0.039 0.000 1.169 230 A CA 1.891 53.910 52.037 -0.030 0.000 0.635 230 A CB -0.647 18.335 19.000 -0.030 0.000 0.810 230 A HN 0.586 nan 8.150 nan 0.000 0.445 231 A N -0.576 122.221 122.820 -0.037 0.000 2.014 231 A HA 0.221 4.539 4.320 -0.004 0.000 0.218 231 A C 2.303 179.864 177.584 -0.038 0.000 1.163 231 A CA 1.581 53.595 52.037 -0.039 0.000 0.652 231 A CB -1.100 17.880 19.000 -0.033 0.000 0.808 231 A HN 0.651 nan 8.150 nan 0.000 0.449 232 G N 0.104 108.887 108.800 -0.029 0.000 2.408 232 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.217 232 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.217 232 G C 1.484 176.349 174.900 -0.058 0.000 1.150 232 G CA 1.081 46.163 45.100 -0.031 0.000 0.776 232 G HN 0.470 nan 8.290 nan 0.000 0.542 233 I N 0.321 120.874 120.570 -0.030 0.000 2.315 233 I HA -0.105 4.063 4.170 -0.004 0.000 0.248 233 I C 2.627 178.679 176.117 -0.108 0.000 1.117 233 I CA 1.166 62.438 61.300 -0.046 0.000 1.404 233 I CB -0.147 37.821 38.000 -0.054 0.000 1.071 233 I HN 0.286 nan 8.210 nan 0.000 0.419 234 E N 1.439 121.586 120.200 -0.087 0.000 2.085 234 E HA -0.309 4.039 4.350 -0.004 0.000 0.194 234 E C 2.360 178.898 176.600 -0.102 0.000 0.994 234 E CA 1.356 57.703 56.400 -0.088 0.000 0.801 234 E CB -0.035 29.625 29.700 -0.066 0.000 0.743 234 E HN 0.315 nan 8.360 nan 0.000 0.453 235 R N 0.283 120.720 120.500 -0.105 0.000 2.081 235 R HA -0.135 4.203 4.340 -0.004 0.000 0.235 235 R C 2.408 178.574 176.300 -0.223 0.000 1.131 235 R CA 1.558 57.596 56.100 -0.104 0.000 0.960 235 R CB -0.209 30.052 30.300 -0.065 0.000 0.856 235 R HN 0.262 nan 8.270 nan 0.000 0.436 236 I N 0.354 120.669 120.570 -0.425 0.000 2.202 236 I HA -0.215 3.953 4.170 -0.004 0.000 0.242 236 I C 2.545 178.419 176.117 -0.405 0.000 1.091 236 I CA 1.246 62.071 61.300 -0.791 0.000 1.368 236 I CB -0.381 37.084 38.000 -0.893 0.000 1.058 236 I HN 0.273 nan 8.210 nan 0.000 0.410 237 A N 0.378 123.056 122.820 -0.237 0.000 1.902 237 A HA -0.132 4.186 4.320 -0.004 0.000 0.217 237 A C 2.433 179.954 177.584 -0.106 0.000 1.181 237 A CA 1.600 53.552 52.037 -0.141 0.000 0.623 237 A CB -0.898 18.035 19.000 -0.111 0.000 0.818 237 A HN 0.237 nan 8.150 nan 0.000 0.443 238 V N -0.076 119.778 119.914 -0.100 0.000 2.358 238 V HA -0.241 3.877 4.120 -0.004 0.000 0.246 238 V C 2.543 178.621 176.094 -0.027 0.000 1.047 238 V CA 2.373 64.610 62.300 -0.104 0.000 1.035 238 V CB -0.688 31.103 31.823 -0.054 0.000 0.658 238 V HN 0.745 nan 8.190 nan 0.000 0.452 239 E N 0.657 120.914 120.200 0.095 0.000 2.049 239 E HA -0.251 4.097 4.350 -0.004 0.000 0.198 239 E C 1.978 178.710 176.600 0.220 0.000 1.007 239 E CA 2.104 58.656 56.400 0.254 0.000 0.809 239 E CB -0.377 29.543 29.700 0.366 0.000 0.749 239 E HN 0.590 nan 8.360 nan 0.000 0.450 240 I N 0.010 120.657 120.570 0.129 0.000 2.226 240 I HA -0.281 3.887 4.170 -0.004 0.000 0.245 240 I C 2.562 178.716 176.117 0.061 0.000 1.100 240 I CA 1.286 62.659 61.300 0.122 0.000 1.374 240 I CB -0.304 37.744 38.000 0.079 0.000 1.057 240 I HN 0.107 nan 8.210 nan 0.000 0.413 241 R N -0.211 120.278 120.500 -0.017 0.000 2.083 241 R HA -0.193 4.145 4.340 -0.004 0.000 0.237 241 R C 2.389 178.666 176.300 -0.040 0.000 1.137 241 R CA 1.384 57.443 56.100 -0.067 0.000 0.951 241 R CB -0.590 29.614 30.300 -0.161 0.000 0.851 241 R HN 0.470 nan 8.270 nan 0.000 0.434 242 H N 0.538 119.637 119.070 0.049 0.000 2.353 242 H HA -0.072 4.482 4.556 -0.004 0.000 0.300 242 H C 2.163 177.524 175.328 0.056 0.000 1.090 242 H CA 1.302 57.382 56.048 0.054 0.000 1.327 242 H CB -0.114 29.689 29.762 0.068 0.000 1.383 242 H HN 0.194 nan 8.280 nan 0.000 0.508 243 L N 0.279 121.618 121.223 0.194 0.000 2.313 243 L HA -0.082 4.256 4.340 -0.004 0.000 0.214 243 L C 2.318 179.231 176.870 0.071 0.000 1.119 243 L CA 0.656 55.572 54.840 0.126 0.000 0.809 243 L CB -0.149 41.987 42.059 0.129 0.000 0.933 243 L HN 0.203 nan 8.230 nan 0.000 0.449 244 Q N 1.014 120.851 119.800 0.062 0.000 2.360 244 Q HA -0.002 4.336 4.340 -0.004 0.000 0.202 244 Q C 0.874 176.890 176.000 0.027 0.000 0.915 244 Q CA -0.239 55.584 55.803 0.033 0.000 0.943 244 Q CB 0.400 29.153 28.738 0.025 0.000 1.064 244 Q HN 0.416 nan 8.270 nan 0.000 0.511 245 R N -0.650 119.877 120.500 0.044 0.000 2.734 245 R HA 0.044 4.382 4.340 -0.004 0.000 0.266 245 R C 0.343 176.662 176.300 0.032 0.000 1.044 245 R CA 0.714 56.837 56.100 0.038 0.000 1.128 245 R CB 0.280 30.617 30.300 0.062 0.000 1.010 245 R HN -0.169 nan 8.270 nan 0.000 0.461 246 T N 1.634 116.203 114.554 0.025 0.000 2.833 246 T HA -0.105 4.242 4.350 -0.004 0.000 0.269 246 T C 0.860 175.574 174.700 0.023 0.000 1.054 246 T CA 1.897 64.010 62.100 0.022 0.000 1.135 246 T CB -0.131 68.751 68.868 0.023 0.000 0.869 246 T HN 0.666 nan 8.240 nan 0.000 0.466 247 E N 0.129 120.345 120.200 0.026 0.000 2.482 247 E HA 0.089 4.437 4.350 -0.004 0.000 0.196 247 E C 1.696 178.315 176.600 0.032 0.000 1.047 247 E CA 0.100 56.514 56.400 0.023 0.000 0.869 247 E CB 0.106 29.818 29.700 0.021 0.000 0.836 247 E HN 0.306 nan 8.360 nan 0.000 0.520 248 V N -0.800 119.137 119.914 0.038 0.000 2.840 248 V HA 0.064 4.182 4.120 -0.004 0.000 0.234 248 V C 0.804 176.910 176.094 0.020 0.000 1.159 248 V CA 0.091 62.417 62.300 0.043 0.000 1.194 248 V CB -0.127 31.734 31.823 0.065 0.000 0.971 248 V HN 0.202 nan 8.190 nan 0.000 0.494 249 L N 0.886 122.117 121.223 0.014 0.000 3.678 249 L HA -0.284 4.054 4.340 -0.004 0.000 0.425 249 L C 1.154 178.004 176.870 -0.032 0.000 1.240 249 L CA 0.524 55.362 54.840 -0.003 0.000 0.876 249 L CB -1.694 40.364 42.059 -0.001 0.000 1.766 249 L HN 0.459 nan 8.230 nan 0.000 0.917 250 E N -0.966 119.205 120.200 -0.049 0.000 2.250 250 E HA 0.184 4.531 4.350 -0.004 0.000 0.192 250 E C 0.431 176.922 176.600 -0.182 0.000 0.986 250 E CA 0.472 56.793 56.400 -0.131 0.000 0.849 250 E CB 0.670 30.281 29.700 -0.149 0.000 0.797 250 E HN 0.337 nan 8.360 nan 0.000 0.482 251 V N 0.700 120.558 119.914 -0.093 0.000 2.971 251 V HA 0.266 4.384 4.120 -0.004 0.000 0.309 251 V C -1.168 174.930 176.094 0.007 0.000 1.130 251 V CA -0.885 61.374 62.300 -0.068 0.000 0.964 251 V CB 2.333 34.148 31.823 -0.013 0.000 1.029 251 V HN 0.003 nan 8.190 nan 0.000 0.427 252 E N 2.655 122.877 120.200 0.037 0.000 2.265 252 E HA 0.360 4.708 4.350 -0.004 0.000 0.262 252 E C -0.463 176.206 176.600 0.114 0.000 0.889 252 E CA -0.546 55.897 56.400 0.072 0.000 0.789 252 E CB 1.623 31.371 29.700 0.080 0.000 1.221 252 E HN 0.892 nan 8.360 nan 0.000 0.414 253 E N 4.860 125.126 120.200 0.111 0.000 2.415 253 E HA 0.167 4.515 4.350 -0.004 0.000 0.262 253 E C -2.052 174.660 176.600 0.188 0.000 1.038 253 E CA -1.501 54.972 56.400 0.123 0.000 0.921 253 E CB 0.271 30.024 29.700 0.089 0.000 0.950 253 E HN 0.159 nan 8.360 nan 0.000 0.438 254 P HA 0.042 nan 4.420 nan 0.000 0.269 254 P C -0.897 176.516 177.300 0.188 0.000 1.215 254 P CA 0.181 63.345 63.100 0.107 0.000 0.780 254 P CB 0.050 31.761 31.700 0.019 0.000 0.898 255 F N -2.492 117.468 119.950 0.016 0.000 2.645 255 F HA 0.858 5.383 4.527 -0.004 0.000 0.310 255 F C 0.163 175.972 175.800 0.014 0.000 1.102 255 F CA -0.762 57.246 58.000 0.013 0.000 0.952 255 F CB 0.485 39.491 39.000 0.010 0.000 1.326 255 F HN 0.749 nan 8.300 nan 0.000 0.456 264 A N 4.201 127.082 122.820 0.102 0.000 2.425 264 A HA 0.595 4.913 4.320 -0.004 0.000 0.242 264 A C 0.697 178.264 177.584 -0.028 0.000 1.077 264 A CA -0.308 51.724 52.037 -0.008 0.000 0.781 264 A CB -0.064 18.837 19.000 -0.165 0.000 1.020 264 A HN 0.816 nan 8.150 nan 0.000 0.494 265 M N 3.115 122.682 119.600 -0.054 0.000 2.269 265 M HA 0.079 4.557 4.480 -0.004 0.000 0.350 265 M C -1.132 175.155 176.300 -0.021 0.000 1.429 265 M CA -1.838 53.460 55.300 -0.003 0.000 1.063 265 M CB 0.189 32.737 32.600 -0.087 0.000 1.841 265 M HN 0.523 nan 8.290 nan 0.000 0.455 266 P HA -0.155 nan 4.420 nan 0.000 0.218 266 P C 0.902 178.251 177.300 0.082 0.000 1.149 266 P CA 1.686 64.821 63.100 0.058 0.000 0.817 266 P CB -0.308 31.435 31.700 0.073 0.000 0.785 267 H N -0.683 118.353 119.070 -0.057 0.000 2.539 267 H HA 0.248 4.802 4.556 -0.003 0.000 0.267 267 H C 0.462 175.754 175.328 -0.060 0.000 0.982 267 H CA 0.120 56.138 56.048 -0.049 0.000 1.146 267 H CB -0.420 29.322 29.762 -0.033 0.000 1.382 267 H HN 0.150 nan 8.280 nan 0.000 0.577 268 K N 1.541 121.708 120.400 -0.390 0.000 2.861 268 K HA 0.171 4.489 4.320 -0.004 0.000 0.210 268 K C -0.281 176.173 176.600 -0.243 0.000 1.112 268 K CA -0.377 55.699 56.287 -0.352 0.000 1.076 268 K CB 0.875 33.112 32.500 -0.438 0.000 0.853 268 K HN -0.011 nan 8.250 nan 0.000 0.463 269 K N 2.070 122.345 120.400 -0.208 0.000 2.250 269 K HA 0.205 4.523 4.320 -0.004 0.000 0.285 269 K C -0.495 176.027 176.600 -0.130 0.000 1.097 269 K CA -0.219 55.932 56.287 -0.226 0.000 0.913 269 K CB 0.446 32.799 32.500 -0.245 0.000 1.179 269 K HN 0.127 nan 8.250 nan 0.000 0.462 270 N N 3.809 122.442 118.700 -0.112 0.000 2.456 270 N HA 0.208 4.946 4.740 -0.004 0.000 0.288 270 N C -2.321 173.169 175.510 -0.033 0.000 1.059 270 N CA -1.672 51.340 53.050 -0.063 0.000 0.946 270 N CB 1.303 39.755 38.487 -0.058 0.000 1.150 270 N HN 0.208 nan 8.380 nan 0.000 0.479 271 P HA 0.147 nan 4.420 nan 0.000 0.230 271 P C 0.616 177.913 177.300 -0.004 0.000 1.791 271 P CA -0.266 62.831 63.100 -0.004 0.000 1.020 271 P CB 0.089 31.783 31.700 -0.009 0.000 1.977 272 I N 1.136 121.711 120.570 0.007 0.000 2.353 272 I HA -0.124 4.044 4.170 -0.004 0.000 0.248 272 I C 2.090 178.223 176.117 0.027 0.000 1.119 272 I CA 1.476 62.784 61.300 0.014 0.000 1.417 272 I CB -1.483 36.530 38.000 0.021 0.000 1.078 272 I HN 0.100 nan 8.210 nan 0.000 0.421 273 T N -0.520 114.055 114.554 0.036 0.000 2.812 273 T HA -0.155 4.193 4.350 -0.004 0.000 0.264 273 T C 2.119 176.828 174.700 0.015 0.000 1.042 273 T CA 1.504 63.629 62.100 0.042 0.000 1.140 273 T CB -0.537 68.353 68.868 0.036 0.000 0.870 273 T HN 0.312 nan 8.240 nan 0.000 0.445 274 C N 1.480 120.777 119.300 -0.005 0.000 2.435 274 C HA 0.013 4.471 4.460 -0.004 0.000 0.279 274 C C 2.751 177.719 174.990 -0.038 0.000 1.321 274 C CA 0.271 59.270 59.018 -0.031 0.000 1.752 274 C CB -0.961 26.758 27.740 -0.035 0.000 1.959 274 C HN 0.624 nan 8.230 nan 0.000 0.500 275 E N 0.514 120.697 120.200 -0.028 0.000 2.077 275 E HA -0.236 4.112 4.350 -0.004 0.000 0.193 275 E C 2.375 178.962 176.600 -0.022 0.000 0.989 275 E CA 0.947 57.328 56.400 -0.031 0.000 0.800 275 E CB -0.248 29.436 29.700 -0.026 0.000 0.746 275 E HN 0.551 nan 8.360 nan 0.000 0.452 276 R N 1.042 121.543 120.500 0.002 0.000 2.083 276 R HA -0.161 4.177 4.340 -0.004 0.000 0.237 276 R C 2.314 178.607 176.300 -0.012 0.000 1.137 276 R CA 1.165 57.273 56.100 0.014 0.000 0.951 276 R CB -0.270 30.074 30.300 0.072 0.000 0.851 276 R HN 0.170 nan 8.270 nan 0.000 0.434 277 L N 0.064 121.280 121.223 -0.012 0.000 2.079 277 L HA -0.179 4.158 4.340 -0.004 0.000 0.210 277 L C 2.440 179.272 176.870 -0.063 0.000 1.081 277 L CA 1.837 56.653 54.840 -0.041 0.000 0.752 277 L CB -0.644 41.375 42.059 -0.066 0.000 0.896 277 L HN 0.305 nan 8.230 nan 0.000 0.433 278 T N -0.391 114.127 114.554 -0.061 0.000 2.746 278 T HA -0.122 4.226 4.350 -0.004 0.000 0.267 278 T C 1.863 176.522 174.700 -0.068 0.000 1.039 278 T CA 1.342 63.402 62.100 -0.066 0.000 1.142 278 T CB -0.569 68.261 68.868 -0.063 0.000 0.866 278 T HN 0.562 nan 8.240 nan 0.000 0.444 279 G N 1.342 110.104 108.800 -0.063 0.000 2.422 279 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.218 279 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.218 279 G C 1.487 176.328 174.900 -0.098 0.000 1.146 279 G CA 0.392 45.450 45.100 -0.070 0.000 0.769 279 G HN 0.437 nan 8.290 nan 0.000 0.547 280 L N 0.641 121.794 121.223 -0.117 0.000 2.141 280 L HA -0.058 4.279 4.340 -0.004 0.000 0.209 280 L C 3.075 179.871 176.870 -0.124 0.000 1.094 280 L CA 1.145 55.891 54.840 -0.156 0.000 0.763 280 L CB -0.383 41.557 42.059 -0.197 0.000 0.908 280 L HN 0.356 nan 8.230 nan 0.000 0.437 281 S N 0.105 115.746 115.700 -0.099 0.000 2.382 281 S HA -0.178 4.290 4.470 -0.004 0.000 0.228 281 S C 2.117 176.652 174.600 -0.109 0.000 1.027 281 S CA 1.165 59.312 58.200 -0.089 0.000 0.991 281 S CB -0.068 63.088 63.200 -0.073 0.000 0.823 281 S HN 0.346 nan 8.310 nan 0.000 0.469 282 R N -0.042 120.390 120.500 -0.113 0.000 2.105 282 R HA -0.039 4.299 4.340 -0.004 0.000 0.239 282 R C 2.372 178.553 176.300 -0.198 0.000 1.135 282 R CA 1.598 57.622 56.100 -0.127 0.000 0.967 282 R CB -0.300 29.938 30.300 -0.103 0.000 0.861 282 R HN 0.420 nan 8.270 nan 0.000 0.442 283 M N -0.242 119.213 119.600 -0.242 0.000 2.132 283 M HA -0.068 4.410 4.480 -0.004 0.000 0.263 283 M C 2.189 178.081 176.300 -0.679 0.000 1.065 283 M CA 1.484 56.522 55.300 -0.437 0.000 1.122 283 M CB -0.570 31.845 32.600 -0.309 0.000 1.365 283 M HN 0.116 nan 8.290 nan 0.000 0.411 284 M N 0.282 119.693 119.600 -0.314 0.000 2.117 284 M HA -0.178 4.300 4.480 -0.004 0.000 0.262 284 M C 2.151 178.379 176.300 -0.121 0.000 1.065 284 M CA 1.696 56.921 55.300 -0.125 0.000 1.114 284 M CB -1.334 31.258 32.600 -0.014 0.000 1.361 284 M HN 0.369 nan 8.290 nan 0.000 0.408 285 R N 0.279 120.696 120.500 -0.138 0.000 2.189 285 R HA 0.117 4.455 4.340 -0.004 0.000 0.218 285 R C 2.032 178.260 176.300 -0.120 0.000 1.074 285 R CA 1.225 57.270 56.100 -0.092 0.000 0.991 285 R CB -0.756 29.500 30.300 -0.073 0.000 0.883 285 R HN 0.218 nan 8.270 nan 0.000 0.457 286 A N 1.326 124.002 122.820 -0.240 0.000 1.933 286 A HA -0.134 4.184 4.320 -0.004 0.000 0.218 286 A C 1.668 179.171 177.584 -0.136 0.000 1.175 286 A CA 0.954 52.848 52.037 -0.237 0.000 0.628 286 A CB -0.898 17.908 19.000 -0.325 0.000 0.814 286 A HN 0.560 nan 8.150 nan 0.000 0.444 287 Y N -0.702 119.595 120.300 -0.005 0.000 2.639 287 Y HA -0.071 4.477 4.550 -0.003 0.000 0.297 287 Y C 2.218 178.133 175.900 0.025 0.000 1.151 287 Y CA 0.095 58.202 58.100 0.012 0.000 1.335 287 Y CB -0.138 38.344 38.460 0.037 0.000 0.994 287 Y HN 0.148 nan 8.280 nan 0.000 0.548 288 V N -0.122 119.874 119.914 0.135 0.000 2.323 288 V HA -0.257 3.860 4.120 -0.004 0.000 0.244 288 V C 1.626 177.768 176.094 0.080 0.000 1.041 288 V CA 1.902 64.261 62.300 0.099 0.000 1.025 288 V CB -0.449 31.403 31.823 0.048 0.000 0.656 288 V HN 0.316 nan 8.190 nan 0.000 0.451 289 D N 0.024 120.456 120.400 0.052 0.000 2.116 289 D HA -0.124 4.514 4.640 -0.004 0.000 0.193 289 D C -0.199 176.127 176.300 0.043 0.000 0.998 289 D CA 1.934 55.957 54.000 0.038 0.000 0.836 289 D CB -1.622 39.187 40.800 0.016 0.000 0.951 289 D HN 0.396 nan 8.370 nan 0.000 0.449 290 P HA -0.049 nan 4.420 nan 0.000 0.217 290 P C 1.279 178.609 177.300 0.050 0.000 1.150 290 P CA 1.329 64.450 63.100 0.036 0.000 0.832 290 P CB 0.050 31.766 31.700 0.026 0.000 0.787 291 S N 0.356 116.107 115.700 0.085 0.000 2.382 291 S HA -0.077 4.391 4.470 -0.004 0.000 0.228 291 S C 2.105 176.766 174.600 0.102 0.000 1.027 291 S CA 1.043 59.309 58.200 0.110 0.000 0.991 291 S CB -1.166 62.137 63.200 0.171 0.000 0.823 291 S HN 0.123 nan 8.310 nan 0.000 0.469 292 L N 1.385 122.661 121.223 0.088 0.000 2.093 292 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 292 L C 2.305 179.212 176.870 0.061 0.000 1.085 292 L CA 1.327 56.213 54.840 0.077 0.000 0.755 292 L CB -0.620 41.477 42.059 0.064 0.000 0.904 292 L HN 0.434 nan 8.230 nan 0.000 0.435 293 E N -1.276 118.953 120.200 0.048 0.000 2.489 293 E HA -0.041 4.307 4.350 -0.004 0.000 0.193 293 E C 1.298 177.920 176.600 0.037 0.000 1.057 293 E CA 0.039 56.463 56.400 0.041 0.000 0.866 293 E CB -0.218 29.501 29.700 0.031 0.000 0.916 293 E HN 0.335 nan 8.360 nan 0.000 0.500 294 N N 1.098 119.822 118.700 0.040 0.000 2.364 294 N HA -0.079 4.659 4.740 -0.004 0.000 0.183 294 N C 1.501 177.031 175.510 0.034 0.000 1.022 294 N CA 0.784 53.858 53.050 0.039 0.000 0.883 294 N CB -0.036 38.474 38.487 0.038 0.000 0.965 294 N HN 0.346 nan 8.380 nan 0.000 0.438 295 I N 0.669 121.269 120.570 0.050 0.000 2.202 295 I HA -0.144 4.024 4.170 -0.004 0.000 0.242 295 I C 1.106 177.252 176.117 0.048 0.000 1.091 295 I CA 0.622 61.952 61.300 0.050 0.000 1.368 295 I CB -0.258 37.780 38.000 0.064 0.000 1.058 295 I HN -0.000 nan 8.210 nan 0.000 0.410 296 A N 2.316 125.173 122.820 0.062 0.000 3.051 296 A HA 0.348 4.666 4.320 -0.004 0.000 0.257 296 A C 0.352 178.017 177.584 0.136 0.000 1.785 296 A CA -0.141 51.949 52.037 0.087 0.000 1.420 296 A CB -1.231 17.824 19.000 0.092 0.000 1.063 296 A HN 0.259 nan 8.150 nan 0.000 0.630 297 L N 0.235 121.520 121.223 0.104 0.000 2.452 297 L HA 0.126 4.463 4.340 -0.004 0.000 0.267 297 L C 0.006 177.017 176.870 0.236 0.000 1.188 297 L CA -0.577 54.339 54.840 0.127 0.000 0.821 297 L CB 0.369 42.468 42.059 0.068 0.000 1.102 297 L HN 0.545 nan 8.230 nan 0.000 0.470 298 W N 3.326 124.597 121.300 -0.049 0.000 2.311 298 W HA 0.255 4.913 4.660 -0.004 0.000 0.310 298 W C 1.017 177.490 176.519 -0.077 0.000 1.274 298 W CA -0.290 56.965 57.345 -0.151 0.000 1.215 298 W CB -0.445 28.957 29.460 -0.097 0.000 1.227 298 W HN 0.559 nan 8.180 nan 0.000 0.523 299 H N 1.374 120.543 119.070 0.164 0.000 1.452 299 H HA -0.310 4.244 4.556 -0.003 0.000 0.090 299 H C 0.839 176.213 175.328 0.076 0.000 0.985 299 H CA 1.958 58.059 56.048 0.089 0.000 1.901 299 H CB -0.986 28.825 29.762 0.082 0.000 2.257 299 H HN 0.355 nan 8.280 nan 0.000 0.961 300 E N 2.532 122.871 120.200 0.230 0.000 2.474 300 E HA 0.184 4.532 4.350 -0.004 0.000 0.195 300 E C 0.041 176.697 176.600 0.095 0.000 1.039 300 E CA 0.682 57.150 56.400 0.113 0.000 0.881 300 E CB 0.364 30.104 29.700 0.068 0.000 0.970 300 E HN 0.452 nan 8.360 nan 0.000 0.486 301 R N -1.292 119.289 120.500 0.136 0.000 4.161 301 R HA 0.169 4.507 4.340 -0.004 0.000 0.263 301 R C -2.064 174.316 176.300 0.133 0.000 0.956 301 R CA -0.641 55.529 56.100 0.115 0.000 1.014 301 R CB -0.742 29.613 30.300 0.091 0.000 1.296 301 R HN -0.008 nan 8.270 nan 0.000 0.586 302 D N 0.739 121.199 120.400 0.100 0.000 2.450 302 D HA 0.439 5.077 4.640 -0.004 0.000 0.238 302 D C -0.126 176.191 176.300 0.028 0.000 1.020 302 D CA -1.065 52.943 54.000 0.014 0.000 1.010 302 D CB 1.307 42.015 40.800 -0.153 0.000 1.342 302 D HN 0.568 nan 8.370 nan 0.000 0.530 303 I N 0.768 121.283 120.570 -0.092 0.000 3.891 303 I HA -0.007 4.160 4.170 -0.004 0.000 0.331 303 I C 1.329 177.225 176.117 -0.368 0.000 1.406 303 I CA 0.086 61.239 61.300 -0.244 0.000 1.139 303 I CB -0.158 37.717 38.000 -0.208 0.000 1.056 303 I HN 0.543 nan 8.210 nan 0.000 0.399 304 S N 0.461 116.023 115.700 -0.231 0.000 2.400 304 S HA -0.284 4.184 4.470 -0.004 0.000 0.232 304 S C 2.133 176.606 174.600 -0.212 0.000 1.025 304 S CA 1.563 59.636 58.200 -0.212 0.000 0.993 304 S CB -0.738 62.351 63.200 -0.185 0.000 0.808 304 S HN 0.715 nan 8.310 nan 0.000 0.478 305 H N 0.472 119.465 119.070 -0.129 0.000 2.491 305 H HA 0.089 4.643 4.556 -0.004 0.000 0.290 305 H C 2.158 177.381 175.328 -0.174 0.000 1.050 305 H CA 1.237 57.200 56.048 -0.142 0.000 1.309 305 H CB -0.764 28.914 29.762 -0.141 0.000 1.392 305 H HN 0.532 nan 8.280 nan 0.000 0.554 306 S N 1.295 116.541 115.700 -0.757 0.000 2.356 306 S HA -0.211 4.256 4.470 -0.004 0.000 0.223 306 S C 2.531 176.975 174.600 -0.259 0.000 1.032 306 S CA 1.969 59.887 58.200 -0.471 0.000 1.005 306 S CB -0.525 62.402 63.200 -0.454 0.000 0.867 306 S HN 0.745 nan 8.310 nan 0.000 0.449 307 S N 0.999 116.574 115.700 -0.208 0.000 2.368 307 S HA -0.077 4.391 4.470 -0.004 0.000 0.225 307 S C 1.880 176.477 174.600 -0.005 0.000 1.030 307 S CA 1.410 59.559 58.200 -0.086 0.000 0.999 307 S CB -1.144 62.025 63.200 -0.051 0.000 0.844 307 S HN 0.362 nan 8.310 nan 0.000 0.459 308 V N 2.680 122.555 119.914 -0.065 0.000 2.252 308 V HA -0.237 3.881 4.120 -0.004 0.000 0.249 308 V C 2.794 178.799 176.094 -0.149 0.000 1.056 308 V CA 2.431 64.696 62.300 -0.060 0.000 1.022 308 V CB -0.980 30.788 31.823 -0.092 0.000 0.641 308 V HN 0.584 nan 8.190 nan 0.000 0.445 309 E N -0.491 119.493 120.200 -0.361 0.000 2.204 309 E HA -0.196 4.152 4.350 -0.004 0.000 0.195 309 E C 2.421 178.660 176.600 -0.601 0.000 0.990 309 E CA 0.792 56.705 56.400 -0.811 0.000 0.821 309 E CB -0.169 28.903 29.700 -1.048 0.000 0.750 309 E HN 0.555 nan 8.360 nan 0.000 0.477 310 R N -0.235 120.062 120.500 -0.339 0.000 2.096 310 R HA -0.154 4.183 4.340 -0.004 0.000 0.235 310 R C 1.842 177.888 176.300 -0.422 0.000 1.127 310 R CA 1.360 57.265 56.100 -0.326 0.000 0.968 310 R CB -0.234 29.877 30.300 -0.314 0.000 0.861 310 R HN 0.267 nan 8.270 nan 0.000 0.440 311 Y N -0.351 119.786 120.300 -0.272 0.000 2.130 311 Y HA -0.149 4.400 4.550 -0.002 0.000 0.287 311 Y C 2.418 178.070 175.900 -0.413 0.000 1.124 311 Y CA 0.982 58.919 58.100 -0.272 0.000 1.118 311 Y CB -0.446 37.897 38.460 -0.196 0.000 0.994 311 Y HN -0.219 nan 8.280 nan 0.000 0.497 312 V N -0.484 119.254 119.914 -0.293 0.000 2.379 312 V HA -0.239 3.879 4.120 -0.004 0.000 0.245 312 V C 2.046 177.972 176.094 -0.281 0.000 1.044 312 V CA 1.517 63.538 62.300 -0.464 0.000 1.036 312 V CB -0.758 30.892 31.823 -0.289 0.000 0.664 312 V HN 0.378 nan 8.190 nan 0.000 0.453 313 F N 0.377 120.107 119.950 -0.368 0.000 2.075 313 F HA -0.116 4.409 4.527 -0.003 0.000 0.297 313 F C 0.255 175.515 175.800 -0.900 0.000 1.113 313 F CA 1.277 59.004 58.000 -0.456 0.000 1.218 313 F CB -1.704 37.084 39.000 -0.353 0.000 0.984 313 F HN 0.310 nan 8.300 nan 0.000 0.472 314 P HA -0.105 nan 4.420 nan 0.000 0.216 314 P C 0.692 177.631 177.300 -0.602 0.000 1.153 314 P CA 1.533 63.780 63.100 -1.421 0.000 0.844 314 P CB -0.057 31.086 31.700 -0.928 0.000 0.787 315 D N -0.442 119.719 120.400 -0.399 0.000 2.123 315 D HA -0.042 4.596 4.640 -0.004 0.000 0.200 315 D C 2.095 178.333 176.300 -0.104 0.000 0.976 315 D CA 1.424 55.306 54.000 -0.196 0.000 0.831 315 D CB -0.939 39.751 40.800 -0.183 0.000 0.974 315 D HN 0.028 nan 8.370 nan 0.000 0.469 316 A N 0.764 123.442 122.820 -0.236 0.000 1.902 316 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 316 A C 2.351 180.007 177.584 0.121 0.000 1.181 316 A CA 2.745 54.811 52.037 0.049 0.000 0.623 316 A CB -1.060 17.994 19.000 0.090 0.000 0.818 316 A HN 0.396 nan 8.150 nan 0.000 0.443 317 T N -2.872 111.742 114.554 0.100 0.000 2.942 317 T HA -0.079 4.269 4.350 -0.004 0.000 0.265 317 T C 1.866 176.718 174.700 0.253 0.000 1.062 317 T CA 1.340 63.574 62.100 0.225 0.000 1.139 317 T CB -0.255 68.839 68.868 0.377 0.000 0.883 317 T HN 0.572 nan 8.240 nan 0.000 0.468 318 Q N 0.553 120.471 119.800 0.197 0.000 2.096 318 Q HA -0.011 4.327 4.340 -0.004 0.000 0.197 318 Q C 2.584 178.756 176.000 0.286 0.000 0.964 318 Q CA 1.579 57.551 55.803 0.281 0.000 0.838 318 Q CB -0.283 28.591 28.738 0.227 0.000 0.906 318 Q HN 0.530 nan 8.270 nan 0.000 0.444 319 T N 1.859 116.524 114.554 0.186 0.000 2.674 319 T HA -0.148 4.200 4.350 -0.004 0.000 0.265 319 T C 1.762 176.537 174.700 0.125 0.000 1.039 319 T CA 0.788 62.946 62.100 0.097 0.000 1.150 319 T CB -0.279 68.621 68.868 0.053 0.000 0.864 319 T HN 0.203 nan 8.240 nan 0.000 0.427 320 L N -0.215 121.092 121.223 0.139 0.000 2.012 320 L HA -0.164 4.174 4.340 -0.004 0.000 0.210 320 L C 2.423 179.377 176.870 0.140 0.000 1.073 320 L CA 1.918 56.823 54.840 0.108 0.000 0.748 320 L CB -0.482 41.637 42.059 0.100 0.000 0.891 320 L HN 0.317 nan 8.230 nan 0.000 0.431 321 Y N -0.357 119.999 120.300 0.094 0.000 2.097 321 Y HA -0.384 4.164 4.550 -0.004 0.000 0.282 321 Y C 2.561 178.503 175.900 0.071 0.000 1.152 321 Y CA 2.141 60.291 58.100 0.084 0.000 1.136 321 Y CB -0.968 37.571 38.460 0.132 0.000 0.975 321 Y HN 0.272 nan 8.280 nan 0.000 0.498 322 Y N 0.028 120.304 120.300 -0.041 0.000 2.165 322 Y HA -0.350 4.198 4.550 -0.003 0.000 0.286 322 Y C 2.369 178.154 175.900 -0.192 0.000 1.155 322 Y CA 2.315 60.341 58.100 -0.124 0.000 1.164 322 Y CB -0.428 38.057 38.460 0.041 0.000 0.978 322 Y HN 0.182 nan 8.280 nan 0.000 0.513 323 M N -0.541 119.037 119.600 -0.037 0.000 2.108 323 M HA -0.245 4.233 4.480 -0.004 0.000 0.261 323 M C 2.079 178.173 176.300 -0.343 0.000 1.066 323 M CA 1.965 57.170 55.300 -0.159 0.000 1.107 323 M CB -0.454 32.100 32.600 -0.078 0.000 1.356 323 M HN 0.312 nan 8.290 nan 0.000 0.406 324 I N -0.801 119.571 120.570 -0.331 0.000 2.233 324 I HA -0.212 3.956 4.170 -0.004 0.000 0.243 324 I C 2.341 178.123 176.117 -0.557 0.000 1.093 324 I CA 0.851 61.885 61.300 -0.443 0.000 1.380 324 I CB -0.366 37.501 38.000 -0.222 0.000 1.067 324 I HN 0.038 nan 8.210 nan 0.000 0.413 325 V N 0.636 120.222 119.914 -0.546 0.000 2.343 325 V HA -0.284 3.834 4.120 -0.004 0.000 0.247 325 V C 2.512 178.328 176.094 -0.464 0.000 1.051 325 V CA 2.514 64.514 62.300 -0.500 0.000 1.036 325 V CB -0.871 30.579 31.823 -0.622 0.000 0.654 325 V HN 0.477 nan 8.190 nan 0.000 0.451 326 T N 0.207 114.418 114.554 -0.571 0.000 2.777 326 T HA -0.093 4.255 4.350 -0.004 0.000 0.266 326 T C 2.003 176.491 174.700 -0.352 0.000 1.040 326 T CA 1.493 63.303 62.100 -0.483 0.000 1.141 326 T CB -0.354 68.115 68.868 -0.665 0.000 0.868 326 T HN 0.558 nan 8.240 nan 0.000 0.444 327 A N 1.237 123.787 122.820 -0.451 0.000 1.968 327 A HA -0.049 4.269 4.320 -0.004 0.000 0.217 327 A C 2.513 179.854 177.584 -0.406 0.000 1.169 327 A CA 1.683 53.462 52.037 -0.430 0.000 0.638 327 A CB -1.112 17.518 19.000 -0.618 0.000 0.812 327 A HN 0.445 nan 8.150 nan 0.000 0.446 328 T N 0.446 114.657 114.554 -0.572 0.000 2.684 328 T HA -0.195 4.152 4.350 -0.004 0.000 0.267 328 T C 1.977 176.681 174.700 0.007 0.000 1.036 328 T CA 1.490 63.511 62.100 -0.133 0.000 1.148 328 T CB -0.455 68.340 68.868 -0.121 0.000 0.863 328 T HN 0.680 nan 8.240 nan 0.000 0.436 329 N N 0.678 119.328 118.700 -0.083 0.000 2.142 329 N HA -0.109 4.629 4.740 -0.004 0.000 0.186 329 N C 1.952 177.468 175.510 0.009 0.000 1.023 329 N CA 1.178 54.207 53.050 -0.035 0.000 0.852 329 N CB -0.145 38.295 38.487 -0.077 0.000 0.998 329 N HN 0.201 nan 8.380 nan 0.000 0.424 330 V N 1.138 121.047 119.914 -0.008 0.000 2.255 330 V HA -0.204 3.913 4.120 -0.004 0.000 0.247 330 V C 2.515 178.681 176.094 0.119 0.000 1.051 330 V CA 1.388 63.713 62.300 0.043 0.000 1.018 330 V CB -0.456 31.376 31.823 0.014 0.000 0.641 330 V HN 0.159 nan 8.190 nan 0.000 0.445 331 V N -0.413 119.612 119.914 0.184 0.000 2.453 331 V HA -0.195 3.923 4.120 -0.004 0.000 0.247 331 V C 2.531 178.765 176.094 0.233 0.000 1.048 331 V CA 2.030 64.496 62.300 0.276 0.000 1.049 331 V CB -0.778 31.288 31.823 0.405 0.000 0.672 331 V HN 0.458 nan 8.190 nan 0.000 0.457 332 R N 0.457 121.069 120.500 0.187 0.000 2.083 332 R HA -0.157 4.180 4.340 -0.004 0.000 0.237 332 R C 1.611 177.985 176.300 0.124 0.000 1.137 332 R CA 1.888 58.075 56.100 0.145 0.000 0.951 332 R CB -0.050 30.313 30.300 0.106 0.000 0.851 332 R HN 0.491 nan 8.270 nan 0.000 0.434 333 N N 0.243 119.004 118.700 0.102 0.000 2.184 333 N HA 0.045 4.783 4.740 -0.004 0.000 0.206 333 N C -0.042 175.520 175.510 0.087 0.000 1.151 333 N CA 0.020 53.114 53.050 0.074 0.000 0.878 333 N CB 0.452 38.956 38.487 0.029 0.000 1.014 333 N HN 0.309 nan 8.380 nan 0.000 0.512 334 M N 0.194 119.867 119.600 0.122 0.000 2.252 334 M HA 0.268 4.746 4.480 -0.004 0.000 0.333 334 M C 0.396 176.762 176.300 0.111 0.000 1.111 334 M CA 0.025 55.400 55.300 0.125 0.000 1.140 334 M CB -0.016 32.678 32.600 0.156 0.000 1.538 334 M HN -0.162 nan 8.290 nan 0.000 0.448 335 K N 2.845 123.300 120.400 0.091 0.000 2.249 335 K HA 0.601 4.919 4.320 -0.004 0.000 0.280 335 K C -0.919 175.673 176.600 -0.012 0.000 1.033 335 K CA -0.701 55.622 56.287 0.060 0.000 0.946 335 K CB 0.933 33.477 32.500 0.072 0.000 1.005 335 K HN 0.619 nan 8.250 nan 0.000 0.469 336 V N 3.580 123.448 119.914 -0.077 0.000 2.378 336 V HA 0.260 4.378 4.120 -0.004 0.000 0.288 336 V C -0.617 175.341 176.094 -0.228 0.000 1.016 336 V CA -1.253 60.871 62.300 -0.294 0.000 0.840 336 V CB 1.526 32.967 31.823 -0.637 0.000 0.994 336 V HN 0.910 nan 8.190 nan 0.000 0.431 337 N N 4.184 122.745 118.700 -0.231 0.000 2.918 337 N HA 0.200 4.938 4.740 -0.004 0.000 0.247 337 N C 0.973 176.386 175.510 -0.162 0.000 1.117 337 N CA -0.156 52.810 53.050 -0.140 0.000 1.005 337 N CB 1.191 39.620 38.487 -0.098 0.000 1.297 337 N HN 0.668 nan 8.380 nan 0.000 0.513 338 E N 0.469 120.594 120.200 -0.125 0.000 2.110 338 E HA -0.228 4.119 4.350 -0.004 0.000 0.193 338 E C 1.040 177.615 176.600 -0.041 0.000 0.988 338 E CA 1.031 57.379 56.400 -0.086 0.000 0.804 338 E CB 0.293 30.004 29.700 0.017 0.000 0.745 338 E HN 0.371 nan 8.360 nan 0.000 0.458 339 E N 1.201 121.388 120.200 -0.021 0.000 2.106 339 E HA -0.171 4.177 4.350 -0.004 0.000 0.192 339 E C 1.939 178.532 176.600 -0.011 0.000 0.984 339 E CA 1.026 57.424 56.400 -0.004 0.000 0.806 339 E CB -0.016 29.688 29.700 0.006 0.000 0.750 339 E HN -0.046 nan 8.360 nan 0.000 0.458 340 R N -0.137 120.345 120.500 -0.030 0.000 2.096 340 R HA 0.008 4.346 4.340 -0.004 0.000 0.235 340 R C 2.228 178.504 176.300 -0.040 0.000 1.127 340 R CA 1.692 57.775 56.100 -0.029 0.000 0.968 340 R CB -0.376 29.900 30.300 -0.039 0.000 0.861 340 R HN 0.278 nan 8.270 nan 0.000 0.440 341 M N -0.061 119.492 119.600 -0.079 0.000 2.108 341 M HA -0.195 4.283 4.480 -0.004 0.000 0.261 341 M C 2.298 178.576 176.300 -0.037 0.000 1.066 341 M CA 2.078 57.326 55.300 -0.087 0.000 1.107 341 M CB -0.316 32.198 32.600 -0.144 0.000 1.356 341 M HN 0.099 nan 8.290 nan 0.000 0.406 342 K N 0.652 121.046 120.400 -0.011 0.000 2.031 342 K HA -0.161 4.157 4.320 -0.004 0.000 0.205 342 K C 2.099 178.722 176.600 0.038 0.000 1.049 342 K CA 1.263 57.565 56.287 0.025 0.000 0.939 342 K CB -0.047 32.476 32.500 0.039 0.000 0.717 342 K HN 0.113 nan 8.250 nan 0.000 0.438 343 K N 0.588 121.007 120.400 0.033 0.000 2.074 343 K HA -0.183 4.135 4.320 -0.004 0.000 0.209 343 K C 1.713 178.344 176.600 0.053 0.000 1.048 343 K CA 1.781 58.096 56.287 0.046 0.000 0.926 343 K CB -0.091 32.429 32.500 0.033 0.000 0.713 343 K HN 0.154 nan 8.250 nan 0.000 0.444 344 N N 1.160 119.880 118.700 0.034 0.000 2.272 344 N HA -0.154 4.583 4.740 -0.004 0.000 0.185 344 N C 1.715 177.251 175.510 0.044 0.000 1.014 344 N CA 1.084 54.169 53.050 0.058 0.000 0.870 344 N CB -0.255 38.252 38.487 0.033 0.000 0.975 344 N HN 0.315 nan 8.380 nan 0.000 0.433 345 I N 0.297 120.862 120.570 -0.009 0.000 2.315 345 I HA -0.252 3.916 4.170 -0.004 0.000 0.251 345 I C 1.236 177.402 176.117 0.082 0.000 1.125 345 I CA 1.312 62.600 61.300 -0.020 0.000 1.392 345 I CB -0.204 37.800 38.000 0.007 0.000 1.065 345 I HN -0.008 nan 8.210 nan 0.000 0.424 346 D N 0.280 120.757 120.400 0.128 0.000 2.325 346 D HA 0.027 4.664 4.640 -0.004 0.000 0.225 346 D C 1.959 178.324 176.300 0.109 0.000 1.096 346 D CA 0.074 54.172 54.000 0.164 0.000 0.844 346 D CB 0.166 41.084 40.800 0.196 0.000 0.925 346 D HN 0.181 nan 8.370 nan 0.000 0.513 347 L N 0.164 121.455 121.223 0.113 0.000 2.012 347 L HA -0.140 4.198 4.340 -0.004 0.000 0.210 347 L C 1.884 178.733 176.870 -0.037 0.000 1.073 347 L CA 1.874 56.743 54.840 0.049 0.000 0.748 347 L CB -0.661 41.452 42.059 0.091 0.000 0.891 347 L HN 0.282 nan 8.230 nan 0.000 0.431 348 T N -3.651 110.912 114.554 0.014 0.000 3.252 348 T HA 0.001 4.349 4.350 -0.004 0.000 0.250 348 T C 0.715 175.407 174.700 -0.013 0.000 1.123 348 T CA -0.243 61.855 62.100 -0.003 0.000 1.006 348 T CB -0.196 68.752 68.868 0.133 0.000 0.992 348 T HN 0.344 nan 8.240 nan 0.000 0.547 349 K N 0.546 120.910 120.400 -0.060 0.000 3.150 349 K HA -0.182 4.136 4.320 -0.004 0.000 0.267 349 K C 1.045 177.689 176.600 0.072 0.000 1.028 349 K CA 0.263 56.396 56.287 -0.256 0.000 0.753 349 K CB -2.103 30.039 32.500 -0.596 0.000 1.288 349 K HN 0.885 nan 8.250 nan 0.000 0.473 350 G N -0.517 108.489 108.800 0.343 0.000 2.213 350 G HA2 -0.329 3.629 3.960 -0.004 0.000 0.236 350 G HA3 -0.329 3.629 3.960 -0.004 0.000 0.236 350 G C 0.677 175.926 174.900 0.582 0.000 0.991 350 G CA 0.218 45.773 45.100 0.758 0.000 0.629 350 G HN 0.258 nan 8.290 nan 0.000 0.517 351 L N 0.667 121.968 121.223 0.130 0.000 2.291 351 L HA 0.039 4.377 4.340 -0.004 0.000 0.214 351 L C 2.854 179.620 176.870 -0.173 0.000 1.120 351 L CA 0.863 55.568 54.840 -0.224 0.000 0.799 351 L CB -0.426 41.519 42.059 -0.189 0.000 0.925 351 L HN 0.213 nan 8.230 nan 0.000 0.446 352 V N 0.052 119.870 119.914 -0.159 0.000 2.428 352 V HA -0.320 3.798 4.120 -0.004 0.000 0.255 352 V C 1.653 177.440 176.094 -0.510 0.000 1.080 352 V CA 2.065 64.130 62.300 -0.393 0.000 1.083 352 V CB -0.552 30.929 31.823 -0.570 0.000 0.665 352 V HN 0.358 nan 8.190 nan 0.000 0.461 353 F N -0.427 119.482 119.950 -0.070 0.000 2.660 353 F HA 0.111 4.636 4.527 -0.003 0.000 0.302 353 F C 2.185 177.945 175.800 -0.068 0.000 1.103 353 F CA 0.510 58.419 58.000 -0.151 0.000 1.340 353 F CB -0.292 38.388 39.000 -0.534 0.000 1.048 353 F HN 0.180 nan 8.300 nan 0.000 0.551 354 S N -0.399 115.348 115.700 0.079 0.000 2.423 354 S HA -0.243 4.225 4.470 -0.004 0.000 0.231 354 S C 2.011 176.664 174.600 0.088 0.000 1.014 354 S CA 1.154 59.424 58.200 0.116 0.000 0.965 354 S CB -0.260 62.812 63.200 -0.213 0.000 0.785 354 S HN 0.421 nan 8.310 nan 0.000 0.495 355 Q N 1.781 121.608 119.800 0.046 0.000 2.079 355 Q HA 0.037 4.374 4.340 -0.004 0.000 0.200 355 Q C 2.300 178.329 176.000 0.049 0.000 0.974 355 Q CA 1.462 57.298 55.803 0.054 0.000 0.840 355 Q CB -0.318 28.459 28.738 0.066 0.000 0.898 355 Q HN 0.615 nan 8.270 nan 0.000 0.430 356 R N -0.583 119.932 120.500 0.025 0.000 2.080 356 R HA -0.113 4.225 4.340 -0.004 0.000 0.236 356 R C 2.297 178.581 176.300 -0.026 0.000 1.137 356 R CA 1.678 57.743 56.100 -0.058 0.000 0.943 356 R CB -0.809 29.394 30.300 -0.161 0.000 0.846 356 R HN 0.196 nan 8.270 nan 0.000 0.431 357 V N 2.041 121.962 119.914 0.012 0.000 2.282 357 V HA -0.285 3.832 4.120 -0.004 0.000 0.249 357 V C 2.435 178.568 176.094 0.065 0.000 1.057 357 V CA 1.906 64.236 62.300 0.050 0.000 1.032 357 V CB -0.609 31.290 31.823 0.127 0.000 0.645 357 V HN 0.305 nan 8.190 nan 0.000 0.447 358 L N -0.731 120.542 121.223 0.082 0.000 1.990 358 L HA -0.235 4.103 4.340 -0.004 0.000 0.213 358 L C 2.378 179.283 176.870 0.058 0.000 1.072 358 L CA 1.913 56.795 54.840 0.070 0.000 0.755 358 L CB -0.242 41.859 42.059 0.069 0.000 0.889 358 L HN 0.236 nan 8.230 nan 0.000 0.432 359 L N -0.302 120.949 121.223 0.048 0.000 2.083 359 L HA -0.246 4.092 4.340 -0.004 0.000 0.209 359 L C 2.596 179.485 176.870 0.032 0.000 1.083 359 L CA 1.309 56.174 54.840 0.042 0.000 0.752 359 L CB -0.520 41.563 42.059 0.039 0.000 0.899 359 L HN 0.240 nan 8.230 nan 0.000 0.433 360 K N 0.677 121.089 120.400 0.020 0.000 2.209 360 K HA -0.140 4.177 4.320 -0.004 0.000 0.204 360 K C 1.826 178.439 176.600 0.022 0.000 1.048 360 K CA 1.498 57.794 56.287 0.015 0.000 0.940 360 K CB -0.291 32.211 32.500 0.003 0.000 0.729 360 K HN 0.256 nan 8.250 nan 0.000 0.451 361 L N -0.172 121.070 121.223 0.030 0.000 2.179 361 L HA -0.003 4.335 4.340 -0.004 0.000 0.208 361 L C 2.126 179.018 176.870 0.036 0.000 1.096 361 L CA 0.692 55.552 54.840 0.034 0.000 0.779 361 L CB -0.329 41.755 42.059 0.042 0.000 0.922 361 L HN 0.089 nan 8.230 nan 0.000 0.443 362 I N -0.247 120.347 120.570 0.040 0.000 2.315 362 I HA -0.238 3.930 4.170 -0.004 0.000 0.248 362 I C 2.586 178.721 176.117 0.030 0.000 1.117 362 I CA 1.118 62.441 61.300 0.038 0.000 1.404 362 I CB -0.304 37.722 38.000 0.043 0.000 1.071 362 I HN 0.284 nan 8.210 nan 0.000 0.419 363 E N 1.493 121.710 120.200 0.027 0.000 2.058 363 E HA -0.220 4.128 4.350 -0.004 0.000 0.194 363 E C 1.248 177.860 176.600 0.020 0.000 0.997 363 E CA 1.087 57.501 56.400 0.023 0.000 0.801 363 E CB 0.189 29.902 29.700 0.021 0.000 0.746 363 E HN 0.192 nan 8.360 nan 0.000 0.450 364 K N -0.445 119.966 120.400 0.020 0.000 2.630 364 K HA 0.041 4.359 4.320 -0.004 0.000 0.204 364 K C 0.802 177.413 176.600 0.018 0.000 1.024 364 K CA 0.776 57.073 56.287 0.017 0.000 1.157 364 K CB 0.436 32.946 32.500 0.016 0.000 0.899 364 K HN 0.401 nan 8.250 nan 0.000 0.501 365 G N -0.036 108.776 108.800 0.020 0.000 2.612 365 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.200 365 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.200 365 G C 0.175 175.088 174.900 0.023 0.000 1.053 365 G CA -0.493 44.618 45.100 0.019 0.000 0.707 365 G HN 0.222 nan 8.290 nan 0.000 0.497 366 L N 1.585 122.824 121.223 0.027 0.000 2.479 366 L HA 0.489 4.827 4.340 -0.004 0.000 0.270 366 L C 1.284 178.174 176.870 0.034 0.000 1.236 366 L CA 0.505 55.363 54.840 0.032 0.000 0.823 366 L CB 0.577 42.659 42.059 0.038 0.000 1.098 366 L HN 0.305 nan 8.230 nan 0.000 0.500 367 T N -0.162 114.413 114.554 0.035 0.000 2.902 367 T HA 0.352 4.699 4.350 -0.004 0.000 0.280 367 T C 1.216 175.944 174.700 0.047 0.000 0.992 367 T CA 0.180 62.300 62.100 0.034 0.000 1.015 367 T CB 1.531 70.414 68.868 0.025 0.000 1.044 367 T HN 0.718 nan 8.240 nan 0.000 0.520 368 R N 1.656 122.182 120.500 0.043 0.000 2.112 368 R HA -0.105 4.233 4.340 -0.004 0.000 0.242 368 R C 2.633 178.982 176.300 0.082 0.000 1.137 368 R CA 3.119 59.254 56.100 0.059 0.000 0.944 368 R CB -2.026 28.294 30.300 0.033 0.000 0.857 368 R HN 0.856 nan 8.270 nan 0.000 0.435 369 K N 1.066 121.493 120.400 0.044 0.000 2.057 369 K HA -0.102 4.215 4.320 -0.004 0.000 0.206 369 K C 2.194 178.857 176.600 0.104 0.000 1.050 369 K CA 1.699 58.014 56.287 0.046 0.000 0.935 369 K CB -0.519 31.979 32.500 -0.002 0.000 0.715 369 K HN 0.815 nan 8.250 nan 0.000 0.439 370 E N -0.149 120.097 120.200 0.076 0.000 2.023 370 E HA -0.155 4.193 4.350 -0.004 0.000 0.196 370 E C 2.533 179.190 176.600 0.095 0.000 1.003 370 E CA 1.110 57.554 56.400 0.074 0.000 0.809 370 E CB -0.342 29.389 29.700 0.051 0.000 0.755 370 E HN 0.575 nan 8.360 nan 0.000 0.449 371 A N 0.937 123.814 122.820 0.096 0.000 1.884 371 A HA -0.274 4.044 4.320 -0.004 0.000 0.219 371 A C 2.085 179.741 177.584 0.120 0.000 1.197 371 A CA 1.926 54.020 52.037 0.095 0.000 0.637 371 A CB -1.142 17.911 19.000 0.089 0.000 0.827 371 A HN 0.473 nan 8.150 nan 0.000 0.450 372 Y N 1.001 121.321 120.300 0.033 0.000 2.114 372 Y HA -0.304 4.244 4.550 -0.004 0.000 0.282 372 Y C 1.996 177.914 175.900 0.031 0.000 1.165 372 Y CA 2.307 60.425 58.100 0.030 0.000 1.148 372 Y CB -0.213 38.256 38.460 0.015 0.000 0.972 372 Y HN 0.381 nan 8.280 nan 0.000 0.504 373 D N 0.120 120.670 120.400 0.249 0.000 2.144 373 D HA -0.176 4.462 4.640 -0.004 0.000 0.199 373 D C 2.077 178.405 176.300 0.047 0.000 0.984 373 D CA 1.662 55.747 54.000 0.142 0.000 0.834 373 D CB -0.302 40.576 40.800 0.130 0.000 0.955 373 D HN 0.408 nan 8.370 nan 0.000 0.465 374 I N 0.161 120.761 120.570 0.049 0.000 2.202 374 I HA -0.210 3.958 4.170 -0.004 0.000 0.242 374 I C 2.468 178.612 176.117 0.046 0.000 1.091 374 I CA 0.629 61.955 61.300 0.044 0.000 1.368 374 I CB -0.348 37.681 38.000 0.049 0.000 1.058 374 I HN -0.124 nan 8.210 nan 0.000 0.410 375 V N 0.172 120.105 119.914 0.031 0.000 2.332 375 V HA -0.301 3.816 4.120 -0.004 0.000 0.248 375 V C 2.506 178.593 176.094 -0.011 0.000 1.055 375 V CA 1.785 64.137 62.300 0.086 0.000 1.038 375 V CB -0.746 31.095 31.823 0.030 0.000 0.651 375 V HN 0.502 nan 8.190 nan 0.000 0.450 376 Q N 0.396 120.090 119.800 -0.177 0.000 2.050 376 Q HA -0.244 4.094 4.340 -0.004 0.000 0.202 376 Q C 2.536 178.486 176.000 -0.083 0.000 0.980 376 Q CA 2.694 58.375 55.803 -0.204 0.000 0.840 376 Q CB -0.183 28.416 28.738 -0.232 0.000 0.898 376 Q HN 0.693 nan 8.270 nan 0.000 0.424 377 R N 0.838 121.319 120.500 -0.031 0.000 2.075 377 R HA -0.128 4.210 4.340 -0.004 0.000 0.232 377 R C 1.863 178.143 176.300 -0.033 0.000 1.126 377 R CA 1.820 57.906 56.100 -0.023 0.000 0.963 377 R CB -1.656 28.643 30.300 -0.001 0.000 0.858 377 R HN 0.553 nan 8.270 nan 0.000 0.435 378 N N 0.228 118.954 118.700 0.044 0.000 2.120 378 N HA -0.056 4.682 4.740 -0.004 0.000 0.188 378 N C 2.175 177.754 175.510 0.114 0.000 1.024 378 N CA 1.595 54.706 53.050 0.102 0.000 0.852 378 N CB -0.171 38.490 38.487 0.291 0.000 1.003 378 N HN 0.591 nan 8.380 nan 0.000 0.424 379 A N 1.030 123.896 122.820 0.076 0.000 1.865 379 A HA -0.157 4.161 4.320 -0.004 0.000 0.217 379 A C 2.017 179.585 177.584 -0.027 0.000 1.191 379 A CA 1.103 53.084 52.037 -0.093 0.000 0.623 379 A CB -0.915 17.951 19.000 -0.223 0.000 0.826 379 A HN 0.214 nan 8.150 nan 0.000 0.444 380 L N 0.007 121.195 121.223 -0.058 0.000 1.990 380 L HA -0.203 4.135 4.340 -0.004 0.000 0.213 380 L C 2.301 179.160 176.870 -0.019 0.000 1.072 380 L CA 2.426 57.249 54.840 -0.028 0.000 0.755 380 L CB -1.119 40.907 42.059 -0.055 0.000 0.889 380 L HN 0.452 nan 8.230 nan 0.000 0.432 381 K N -1.573 118.725 120.400 -0.170 0.000 2.057 381 K HA -0.132 4.186 4.320 -0.004 0.000 0.207 381 K C 1.843 178.293 176.600 -0.250 0.000 1.049 381 K CA 1.811 57.894 56.287 -0.341 0.000 0.931 381 K CB -0.315 31.673 32.500 -0.853 0.000 0.714 381 K HN 0.363 nan 8.250 nan 0.000 0.440 382 T N 0.555 115.015 114.554 -0.156 0.000 2.708 382 T HA -0.197 4.151 4.350 -0.004 0.000 0.266 382 T C 1.249 176.031 174.700 0.137 0.000 1.037 382 T CA 1.042 63.235 62.100 0.155 0.000 1.146 382 T CB -0.284 68.732 68.868 0.247 0.000 0.865 382 T HN 0.434 nan 8.240 nan 0.000 0.435 383 W N 2.412 123.676 121.300 -0.059 0.000 2.358 383 W HA -0.071 4.586 4.660 -0.004 0.000 0.303 383 W C 1.148 177.647 176.519 -0.035 0.000 1.208 383 W CA 0.901 58.211 57.345 -0.060 0.000 1.274 383 W CB -0.243 29.167 29.460 -0.082 0.000 1.138 383 W HN 0.219 nan 8.180 nan 0.000 0.515 384 N N 0.628 119.417 118.700 0.148 0.000 2.383 384 N HA -0.047 4.691 4.740 -0.004 0.000 0.192 384 N C 0.325 175.851 175.510 0.026 0.000 1.141 384 N CA 1.004 54.094 53.050 0.066 0.000 0.851 384 N CB 0.438 38.982 38.487 0.094 0.000 0.976 384 N HN 0.080 nan 8.380 nan 0.000 0.465 385 S N -0.996 114.726 115.700 0.036 0.000 2.998 385 S HA 0.440 4.908 4.470 -0.004 0.000 0.323 385 S C 0.405 175.034 174.600 0.048 0.000 1.141 385 S CA -0.547 57.695 58.200 0.069 0.000 0.873 385 S CB 1.752 65.059 63.200 0.178 0.000 1.315 385 S HN -0.166 nan 8.310 nan 0.000 0.637 386 E N 0.328 120.580 120.200 0.086 0.000 2.498 386 E HA 0.335 4.683 4.350 -0.004 0.000 0.203 386 E C 0.477 177.170 176.600 0.155 0.000 1.013 386 E CA 0.314 56.762 56.400 0.080 0.000 0.927 386 E CB 0.317 30.050 29.700 0.055 0.000 1.012 386 E HN 0.745 nan 8.360 nan 0.000 0.482 387 K N 0.127 120.644 120.400 0.194 0.000 2.098 387 K HA 0.360 4.678 4.320 -0.004 0.000 0.257 387 K C -0.589 176.216 176.600 0.341 0.000 0.999 387 K CA -0.438 55.961 56.287 0.187 0.000 0.924 387 K CB 0.021 32.446 32.500 -0.125 0.000 1.028 387 K HN 0.142 nan 8.250 nan 0.000 0.466 388 H N 0.092 119.203 119.070 0.069 0.000 2.615 388 H HA 0.248 4.802 4.556 -0.003 0.000 0.363 388 H C 1.072 176.595 175.328 0.325 0.000 1.148 388 H CA -0.377 55.771 56.048 0.167 0.000 1.401 388 H CB 0.519 30.309 29.762 0.048 0.000 1.461 388 H HN 0.696 nan 8.280 nan 0.000 0.588 389 F N 1.367 121.482 119.950 0.275 0.000 2.063 389 F HA -0.304 4.221 4.527 -0.003 0.000 0.298 389 F C 2.170 178.118 175.800 0.246 0.000 1.109 389 F CA 1.191 59.389 58.000 0.329 0.000 1.212 389 F CB -0.048 39.174 39.000 0.370 0.000 0.973 389 F HN 0.468 nan 8.300 nan 0.000 0.480 390 L N 0.620 121.832 121.223 -0.018 0.000 2.012 390 L HA -0.260 4.078 4.340 -0.004 0.000 0.210 390 L C 2.856 179.607 176.870 -0.199 0.000 1.073 390 L CA 2.183 56.798 54.840 -0.374 0.000 0.748 390 L CB -1.209 40.408 42.059 -0.737 0.000 0.891 390 L HN 0.432 nan 8.230 nan 0.000 0.431 391 E N -0.531 119.591 120.200 -0.130 0.000 2.085 391 E HA -0.322 4.026 4.350 -0.004 0.000 0.194 391 E C 1.711 178.199 176.600 -0.187 0.000 0.994 391 E CA 1.911 58.206 56.400 -0.174 0.000 0.801 391 E CB -1.349 28.223 29.700 -0.214 0.000 0.743 391 E HN 0.705 nan 8.360 nan 0.000 0.453 392 Y N 0.333 120.640 120.300 0.010 0.000 2.181 392 Y HA -0.068 4.480 4.550 -0.004 0.000 0.288 392 Y C 2.542 178.416 175.900 -0.044 0.000 1.146 392 Y CA 1.454 59.563 58.100 0.015 0.000 1.164 392 Y CB -0.198 38.316 38.460 0.091 0.000 0.982 392 Y HN 0.138 nan 8.280 nan 0.000 0.515 393 L N -0.729 120.501 121.223 0.011 0.000 2.046 393 L HA -0.241 4.097 4.340 -0.004 0.000 0.208 393 L C 2.251 179.096 176.870 -0.040 0.000 1.077 393 L CA 1.078 55.873 54.840 -0.074 0.000 0.747 393 L CB -0.649 41.270 42.059 -0.234 0.000 0.896 393 L HN 0.279 nan 8.230 nan 0.000 0.432 394 L N -0.305 120.880 121.223 -0.063 0.000 2.042 394 L HA -0.225 4.113 4.340 -0.004 0.000 0.210 394 L C 2.334 179.186 176.870 -0.031 0.000 1.076 394 L CA 1.421 56.227 54.840 -0.057 0.000 0.749 394 L CB -0.428 41.579 42.059 -0.086 0.000 0.893 394 L HN 0.324 nan 8.230 nan 0.000 0.432 395 E N -1.007 119.182 120.200 -0.018 0.000 2.482 395 E HA -0.092 4.256 4.350 -0.004 0.000 0.196 395 E C 0.429 177.049 176.600 0.032 0.000 1.047 395 E CA -0.097 56.305 56.400 0.004 0.000 0.869 395 E CB -0.036 29.669 29.700 0.008 0.000 0.836 395 E HN 0.337 nan 8.360 nan 0.000 0.520 396 D N 0.685 121.108 120.400 0.039 0.000 2.343 396 D HA -0.003 4.634 4.640 -0.004 0.000 0.255 396 D C 1.133 177.448 176.300 0.024 0.000 1.187 396 D CA 0.374 54.400 54.000 0.043 0.000 0.875 396 D CB 1.031 41.860 40.800 0.048 0.000 1.136 396 D HN 0.241 nan 8.370 nan 0.000 0.469 397 E N 3.281 123.496 120.200 0.025 0.000 2.058 397 E HA -0.250 4.098 4.350 -0.004 0.000 0.194 397 E C 1.906 178.516 176.600 0.017 0.000 0.997 397 E CA 2.061 58.472 56.400 0.018 0.000 0.801 397 E CB -1.099 28.612 29.700 0.019 0.000 0.746 397 E HN 0.763 nan 8.360 nan 0.000 0.450 398 E N 0.150 120.363 120.200 0.021 0.000 2.153 398 E HA -0.016 4.331 4.350 -0.004 0.000 0.194 398 E C 2.368 178.979 176.600 0.018 0.000 0.988 398 E CA 1.371 57.783 56.400 0.021 0.000 0.811 398 E CB -0.888 28.828 29.700 0.026 0.000 0.746 398 E HN 0.467 nan 8.360 nan 0.000 0.466 399 V N 0.720 120.644 119.914 0.016 0.000 2.488 399 V HA -0.057 4.060 4.120 -0.004 0.000 0.246 399 V C 3.046 179.142 176.094 0.004 0.000 1.046 399 V CA 2.166 64.472 62.300 0.010 0.000 1.053 399 V CB -0.535 31.290 31.823 0.003 0.000 0.679 399 V HN 0.703 nan 8.190 nan 0.000 0.458 400 K N 0.548 120.950 120.400 0.004 0.000 2.280 400 K HA -0.094 4.224 4.320 -0.004 0.000 0.202 400 K C 2.049 178.650 176.600 0.002 0.000 1.047 400 K CA 1.771 58.058 56.287 -0.000 0.000 0.942 400 K CB -0.951 31.549 32.500 -0.000 0.000 0.739 400 K HN 0.627 nan 8.250 nan 0.000 0.457 401 K N 0.076 120.479 120.400 0.006 0.000 2.374 401 K HA 0.569 4.887 4.320 -0.004 0.000 0.196 401 K C 1.693 178.297 176.600 0.007 0.000 1.023 401 K CA 0.614 56.905 56.287 0.006 0.000 1.103 401 K CB -0.181 32.324 32.500 0.008 0.000 0.848 401 K HN 0.395 nan 8.250 nan 0.000 0.528 402 L N -1.011 120.217 121.223 0.008 0.000 2.766 402 L HA 0.288 4.626 4.340 -0.004 0.000 0.241 402 L C -0.511 176.363 176.870 0.008 0.000 1.080 402 L CA 0.065 54.911 54.840 0.010 0.000 0.909 402 L CB 1.684 43.751 42.059 0.014 0.000 1.277 402 L HN 0.057 nan 8.230 nan 0.000 0.510 403 V N -0.803 119.114 119.914 0.005 0.000 2.709 403 V HA 0.335 4.453 4.120 -0.004 0.000 0.308 403 V C 0.086 176.179 176.094 -0.001 0.000 1.062 403 V CA -0.678 61.624 62.300 0.003 0.000 0.901 403 V CB 1.734 33.560 31.823 0.004 0.000 1.003 403 V HN -0.061 nan 8.190 nan 0.000 0.425 404 T N 2.419 116.972 114.554 -0.002 0.000 2.802 404 T HA 0.093 4.441 4.350 -0.004 0.000 0.305 404 T C 1.233 175.927 174.700 -0.010 0.000 1.053 404 T CA 0.180 62.276 62.100 -0.006 0.000 1.058 404 T CB 0.774 69.639 68.868 -0.005 0.000 0.988 404 T HN 0.906 nan 8.240 nan 0.000 0.539 405 K N 1.087 121.477 120.400 -0.017 0.000 2.103 405 K HA -0.044 4.274 4.320 -0.004 0.000 0.204 405 K C 2.353 178.939 176.600 -0.023 0.000 1.052 405 K CA 1.591 57.862 56.287 -0.027 0.000 0.945 405 K CB -0.224 32.255 32.500 -0.036 0.000 0.722 405 K HN 0.632 nan 8.250 nan 0.000 0.443 406 E N 1.585 121.774 120.200 -0.017 0.000 2.106 406 E HA -0.183 4.165 4.350 -0.004 0.000 0.192 406 E C 1.714 178.313 176.600 -0.002 0.000 0.984 406 E CA 1.443 57.836 56.400 -0.013 0.000 0.806 406 E CB -0.606 29.087 29.700 -0.012 0.000 0.750 406 E HN 0.662 nan 8.360 nan 0.000 0.458 407 E N -0.025 120.175 120.200 0.000 0.000 2.049 407 E HA -0.148 4.199 4.350 -0.004 0.000 0.198 407 E C 2.307 178.920 176.600 0.021 0.000 1.007 407 E CA 1.290 57.694 56.400 0.006 0.000 0.809 407 E CB -0.242 29.461 29.700 0.004 0.000 0.749 407 E HN 0.469 nan 8.360 nan 0.000 0.450 408 L N 0.921 122.159 121.223 0.025 0.000 1.989 408 L HA -0.253 4.085 4.340 -0.004 0.000 0.211 408 L C 2.322 179.279 176.870 0.146 0.000 1.071 408 L CA 1.520 56.401 54.840 0.068 0.000 0.749 408 L CB -0.314 41.760 42.059 0.026 0.000 0.890 408 L HN 0.181 nan 8.230 nan 0.000 0.431 409 E N -0.438 119.795 120.200 0.056 0.000 2.204 409 E HA -0.278 4.070 4.350 -0.004 0.000 0.195 409 E C 1.799 178.462 176.600 0.105 0.000 0.990 409 E CA 1.250 57.676 56.400 0.044 0.000 0.821 409 E CB -0.058 29.616 29.700 -0.045 0.000 0.750 409 E HN 0.603 nan 8.360 nan 0.000 0.477 410 E N 1.203 121.440 120.200 0.062 0.000 2.435 410 E HA -0.083 4.265 4.350 -0.004 0.000 0.195 410 E C 1.719 178.312 176.600 -0.012 0.000 1.029 410 E CA 0.228 56.642 56.400 0.023 0.000 0.865 410 E CB -0.087 29.620 29.700 0.010 0.000 0.833 410 E HN 0.241 nan 8.360 nan 0.000 0.510 411 L N -0.062 121.153 121.223 -0.013 0.000 2.465 411 L HA 0.030 4.368 4.340 -0.004 0.000 0.224 411 L C 0.891 177.481 176.870 -0.466 0.000 1.145 411 L CA 0.413 55.141 54.840 -0.187 0.000 0.834 411 L CB -0.153 41.795 42.059 -0.185 0.000 0.944 411 L HN 0.174 nan 8.230 nan 0.000 0.451 412 F N -1.336 118.358 119.950 -0.427 0.000 2.664 412 F HA 0.148 4.673 4.527 -0.004 0.000 0.303 412 F C 0.914 176.278 175.800 -0.726 0.000 1.092 412 F CA -0.660 56.724 58.000 -1.027 0.000 1.305 412 F CB -0.128 38.474 39.000 -0.664 0.000 1.054 412 F HN -0.094 nan 8.300 nan 0.000 0.565 413 D N 1.556 121.857 120.400 -0.165 0.000 2.371 413 D HA 0.002 4.640 4.640 -0.004 0.000 0.256 413 D C 1.539 177.982 176.300 0.238 0.000 1.193 413 D CA 0.247 54.266 54.000 0.032 0.000 0.881 413 D CB 0.852 41.688 40.800 0.060 0.000 1.143 413 D HN 0.077 nan 8.370 nan 0.000 0.473 414 I N 3.137 123.895 120.570 0.314 0.000 2.493 414 I HA -0.244 3.924 4.170 -0.004 0.000 0.254 414 I C 1.838 178.191 176.117 0.394 0.000 1.160 414 I CA 0.945 62.531 61.300 0.477 0.000 1.445 414 I CB -0.246 37.958 38.000 0.339 0.000 1.086 414 I HN 0.331 nan 8.210 nan 0.000 0.433 415 S N 0.093 115.933 115.700 0.235 0.000 2.419 415 S HA -0.295 4.172 4.470 -0.004 0.000 0.235 415 S C 2.060 176.738 174.600 0.130 0.000 1.019 415 S CA 1.049 59.335 58.200 0.144 0.000 0.982 415 S CB -1.216 62.026 63.200 0.069 0.000 0.789 415 S HN 0.630 nan 8.310 nan 0.000 0.490 416 Y N 1.436 121.735 120.300 -0.001 0.000 2.193 416 Y HA -0.222 4.326 4.550 -0.004 0.000 0.285 416 Y C 1.823 177.555 175.900 -0.280 0.000 1.166 416 Y CA 1.556 59.542 58.100 -0.190 0.000 1.181 416 Y CB -0.419 37.843 38.460 -0.330 0.000 0.976 416 Y HN 0.277 nan 8.280 nan 0.000 0.520 417 Y N -0.899 119.521 120.300 0.201 0.000 2.397 417 Y HA 0.033 4.581 4.550 -0.003 0.000 0.292 417 Y C 1.763 177.693 175.900 0.050 0.000 1.115 417 Y CA 0.592 58.774 58.100 0.137 0.000 1.208 417 Y CB 0.018 38.598 38.460 0.201 0.000 1.046 417 Y HN -0.023 nan 8.280 nan 0.000 0.552 418 L N 1.557 122.901 121.223 0.201 0.000 2.660 418 L HA -0.020 4.318 4.340 -0.004 0.000 0.238 418 L C 1.592 178.459 176.870 -0.005 0.000 1.161 418 L CA 0.448 55.353 54.840 0.108 0.000 0.937 418 L CB -0.489 41.654 42.059 0.141 0.000 1.122 418 L HN 0.354 nan 8.230 nan 0.000 0.435 419 K N -1.414 118.889 120.400 -0.163 0.000 2.439 419 K HA -0.095 4.223 4.320 -0.004 0.000 0.197 419 K C 0.881 177.235 176.600 -0.411 0.000 1.041 419 K CA 0.954 57.043 56.287 -0.330 0.000 0.970 419 K CB -0.012 32.159 32.500 -0.549 0.000 0.773 419 K HN 0.380 nan 8.250 nan 0.000 0.479 420 H N 0.128 119.217 119.070 0.032 0.000 2.662 420 H HA 0.194 4.748 4.556 -0.004 0.000 0.268 420 H C 1.371 176.799 175.328 0.167 0.000 1.152 420 H CA -0.290 55.801 56.048 0.073 0.000 1.072 420 H CB 0.745 30.508 29.762 0.001 0.000 1.660 420 H HN -0.043 nan 8.280 nan 0.000 0.584 421 V N 0.642 120.705 119.914 0.249 0.000 2.307 421 V HA -0.205 3.913 4.120 -0.004 0.000 0.245 421 V C 1.824 178.129 176.094 0.352 0.000 1.045 421 V CA 1.893 64.368 62.300 0.291 0.000 1.024 421 V CB 0.001 31.954 31.823 0.217 0.000 0.651 421 V HN 0.322 nan 8.190 nan 0.000 0.449 422 D N -1.009 119.552 120.400 0.270 0.000 2.144 422 D HA -0.194 4.444 4.640 -0.004 0.000 0.199 422 D C 1.968 178.432 176.300 0.274 0.000 0.984 422 D CA 1.710 55.854 54.000 0.240 0.000 0.834 422 D CB -0.386 40.520 40.800 0.177 0.000 0.955 422 D HN 0.627 nan 8.370 nan 0.000 0.465 423 H N 0.608 119.802 119.070 0.206 0.000 2.265 423 H HA -0.110 4.444 4.556 -0.004 0.000 0.295 423 H C 2.168 177.607 175.328 0.186 0.000 1.084 423 H CA 1.789 57.942 56.048 0.176 0.000 1.261 423 H CB -0.281 29.587 29.762 0.177 0.000 1.360 423 H HN 0.072 nan 8.280 nan 0.000 0.487 424 I N -0.712 120.070 120.570 0.353 0.000 2.226 424 I HA -0.266 3.901 4.170 -0.004 0.000 0.245 424 I C 1.793 178.097 176.117 0.312 0.000 1.100 424 I CA 1.100 62.568 61.300 0.279 0.000 1.374 424 I CB -0.344 37.808 38.000 0.254 0.000 1.057 424 I HN 0.221 nan 8.210 nan 0.000 0.413 425 F N 0.983 121.060 119.950 0.212 0.000 2.216 425 F HA -0.198 4.327 4.527 -0.003 0.000 0.300 425 F C 2.583 178.577 175.800 0.324 0.000 1.085 425 F CA 1.479 59.643 58.000 0.274 0.000 1.326 425 F CB -0.377 38.663 39.000 0.066 0.000 1.027 425 F HN 0.129 nan 8.300 nan 0.000 0.497 426 E N 0.494 120.884 120.200 0.317 0.000 2.268 426 E HA -0.179 4.169 4.350 -0.004 0.000 0.195 426 E C 2.082 178.713 176.600 0.051 0.000 0.995 426 E CA 0.571 57.067 56.400 0.161 0.000 0.836 426 E CB 0.034 29.753 29.700 0.033 0.000 0.763 426 E HN 0.387 nan 8.360 nan 0.000 0.491 427 R N -0.879 119.600 120.500 -0.035 0.000 2.241 427 R HA -0.096 4.242 4.340 -0.004 0.000 0.224 427 R C 1.433 177.493 176.300 -0.400 0.000 1.101 427 R CA 1.070 57.008 56.100 -0.269 0.000 0.995 427 R CB -0.085 29.965 30.300 -0.417 0.000 0.870 427 R HN 0.182 nan 8.270 nan 0.000 0.463 428 F N 0.593 120.584 119.950 0.067 0.000 2.721 428 F HA 0.142 4.667 4.527 -0.004 0.000 0.301 428 F C 0.752 176.494 175.800 -0.097 0.000 1.096 428 F CA -0.193 57.821 58.000 0.023 0.000 1.308 428 F CB 0.331 39.410 39.000 0.132 0.000 1.086 428 F HN -0.191 nan 8.300 nan 0.000 0.587 429 E N 1.568 121.854 120.200 0.143 0.000 2.349 429 E HA 0.287 4.635 4.350 -0.004 0.000 0.265 429 E C 0.037 176.637 176.600 0.000 0.000 1.064 429 E CA -0.196 56.252 56.400 0.079 0.000 0.886 429 E CB 1.232 31.030 29.700 0.163 0.000 1.036 429 E HN -0.000 nan 8.360 nan 0.000 0.413 430 K N 0.000 120.389 120.400 -0.018 0.000 2.780 430 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 430 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 430 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543