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 1vru_1_A DATA FIRST_RESID 3 DATA SEQUENCE SPIETVPVKL KPGMDGPKVK QWPLTEEKIK ALVEICTEME KEGKISKIGP DATA SEQUENCE ENPYNTPVFA IKKKDSTKWR KLVDFRELNK RTQDFWEVQL GIPHPAGLKK DATA SEQUENCE KKSVTVLDVG DAYFSVPLDE DFRKYTAFTI PSINNETPGI RYQYNVLPQG DATA SEQUENCE WKGSPAIFQS SMTKILEPFR KQNPDIVIYQ YMDDLYVGSD LEIGQHRTKI DATA SEQUENCE EELRQHLLRW GLTTPDKKHQ KEPPFLWMGY ELHPDKWTVQ PIVLPEKDSW DATA SEQUENCE TVNDIQKLVG KLNWASQIYP GIKVRQLXKL LRGTKALTEV IPLTEEAELE DATA SEQUENCE LAENREILKE PVHGVYYDPS KDLIAEIQKQ GQGQWTYQIY QEPFKNLKTG DATA SEQUENCE KYARMRGAHT NDVKQLTEAV QKITTESIVI WGKTPKFKLP IQKETWETWW DATA SEQUENCE TEYWQATWIP EWEFVNTPPL VKLWYQLEKE PIVGAETFYV DXXXXXXXXX DATA SEQUENCE XXAGYVTNRG RQKVVTLTDT TNQKTELQAI YLALQDSGLE VNIVTDSQYA DATA SEQUENCE LGIIQAQPDQ SESELVNQII EQLIKKEKVY LAWVPAH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.719 174.600 0.198 0.000 1.055 3 S CA 0.000 58.330 58.200 0.217 0.000 1.107 3 S CB 0.000 63.339 63.200 0.231 0.000 0.593 4 P HA 0.410 nan 4.420 nan 0.000 0.218 4 P C -0.819 176.621 177.300 0.234 0.000 1.793 4 P CA -0.083 63.128 63.100 0.186 0.000 0.941 4 P CB -0.384 31.391 31.700 0.126 0.000 1.919 5 I N -1.135 119.539 120.570 0.175 0.000 2.750 5 I HA 0.308 4.487 4.170 0.015 0.000 0.308 5 I C 0.077 176.234 176.117 0.067 0.000 1.016 5 I CA -1.197 60.168 61.300 0.109 0.000 1.098 5 I CB 1.551 39.562 38.000 0.020 0.000 1.279 5 I HN -0.127 nan 8.210 nan 0.000 0.454 6 E N 3.550 123.776 120.200 0.043 0.000 2.316 6 E HA 0.137 4.496 4.350 0.015 0.000 0.275 6 E C -0.674 175.940 176.600 0.023 0.000 1.029 6 E CA -0.163 56.258 56.400 0.035 0.000 0.871 6 E CB 0.733 30.449 29.700 0.027 0.000 1.022 6 E HN 0.719 nan 8.360 nan 0.000 0.418 7 T N -0.222 114.352 114.554 0.034 0.000 2.913 7 T HA 0.234 4.593 4.350 0.015 0.000 0.297 7 T C 0.264 174.984 174.700 0.032 0.000 1.029 7 T CA -0.848 61.273 62.100 0.035 0.000 1.104 7 T CB 1.056 69.954 68.868 0.050 0.000 0.964 7 T HN 0.091 nan 8.240 nan 0.000 0.532 8 V N 5.644 125.579 119.914 0.035 0.000 2.407 8 V HA 0.367 4.496 4.120 0.015 0.000 0.278 8 V C -1.767 174.366 176.094 0.065 0.000 1.037 8 V CA -1.929 60.400 62.300 0.048 0.000 0.900 8 V CB 0.995 32.854 31.823 0.060 0.000 0.983 8 V HN 0.874 nan 8.190 nan 0.000 0.459 9 P HA 0.206 nan 4.420 nan 0.000 0.271 9 P C -0.875 176.450 177.300 0.042 0.000 1.233 9 P CA 0.139 63.270 63.100 0.052 0.000 0.764 9 P CB 1.111 32.833 31.700 0.037 0.000 0.825 10 V N 4.303 124.233 119.914 0.026 0.000 2.769 10 V HA 0.522 4.652 4.120 0.015 0.000 0.312 10 V C 0.279 176.375 176.094 0.004 0.000 1.061 10 V CA -0.629 61.642 62.300 -0.048 0.000 0.931 10 V CB 2.188 33.896 31.823 -0.193 0.000 1.010 10 V HN 0.456 nan 8.190 nan 0.000 0.433 11 K N 2.172 122.557 120.400 -0.026 0.000 2.443 11 K HA 0.726 5.055 4.320 0.015 0.000 0.251 11 K C -1.330 175.287 176.600 0.028 0.000 0.972 11 K CA -0.765 55.546 56.287 0.039 0.000 0.833 11 K CB 2.406 34.903 32.500 -0.004 0.000 1.317 11 K HN 0.499 nan 8.250 nan 0.000 0.441 12 L N 1.970 123.194 121.223 0.001 0.000 2.439 12 L HA 0.310 4.659 4.340 0.015 0.000 0.261 12 L C 0.242 177.094 176.870 -0.031 0.000 1.153 12 L CA -0.462 54.364 54.840 -0.024 0.000 0.808 12 L CB 0.524 42.485 42.059 -0.162 0.000 1.126 12 L HN 0.431 nan 8.230 nan 0.000 0.460 13 K N 2.393 122.782 120.400 -0.019 0.000 2.527 13 K HA 0.032 4.361 4.320 0.015 0.000 0.278 13 K C -2.168 174.424 176.600 -0.014 0.000 0.981 13 K CA -0.967 55.306 56.287 -0.023 0.000 1.009 13 K CB 0.026 32.520 32.500 -0.009 0.000 0.895 13 K HN 0.332 nan 8.250 nan 0.000 0.493 14 P HA 0.025 nan 4.420 nan 0.000 0.275 14 P C 0.271 177.576 177.300 0.008 0.000 1.228 14 P CA 0.099 63.198 63.100 -0.002 0.000 0.786 14 P CB 1.029 32.726 31.700 -0.005 0.000 0.927 15 G N 1.487 110.297 108.800 0.017 0.000 2.141 15 G HA2 -0.154 3.815 3.960 0.015 0.000 0.231 15 G HA3 -0.154 3.815 3.960 0.015 0.000 0.231 15 G C 0.027 174.946 174.900 0.032 0.000 0.984 15 G CA 0.387 45.501 45.100 0.024 0.000 0.660 15 G HN 0.793 nan 8.290 nan 0.000 0.525 16 M N -1.788 117.832 119.600 0.034 0.000 2.644 16 M HA 0.772 5.261 4.480 0.015 0.000 0.273 16 M C -1.788 174.546 176.300 0.057 0.000 1.253 16 M CA -1.058 54.271 55.300 0.047 0.000 0.852 16 M CB 1.760 34.387 32.600 0.043 0.000 1.708 16 M HN -0.079 nan 8.290 nan 0.000 0.471 17 D N 0.384 120.840 120.400 0.093 0.000 2.385 17 D HA 0.717 5.366 4.640 0.015 0.000 0.254 17 D C 0.021 176.405 176.300 0.140 0.000 1.053 17 D CA 0.217 54.312 54.000 0.158 0.000 0.992 17 D CB 2.114 43.048 40.800 0.224 0.000 1.145 17 D HN 0.833 nan 8.370 nan 0.000 0.523 18 G N 0.094 109.004 108.800 0.182 0.000 2.631 18 G HA2 0.349 4.318 3.960 0.015 0.000 0.271 18 G HA3 0.349 4.318 3.960 0.015 0.000 0.271 18 G C -2.352 172.701 174.900 0.255 0.000 1.302 18 G CA -0.682 44.452 45.100 0.056 0.000 1.002 18 G HN 0.365 nan 8.290 nan 0.000 0.519 19 P HA 0.312 nan 4.420 nan 0.000 0.275 19 P C -0.864 176.614 177.300 0.296 0.000 1.228 19 P CA -0.215 63.028 63.100 0.238 0.000 0.786 19 P CB 0.867 32.686 31.700 0.198 0.000 0.927 20 K N 1.355 121.866 120.400 0.185 0.000 3.098 20 K HA 0.340 4.669 4.320 0.015 0.000 0.170 20 K C -1.056 175.589 176.600 0.075 0.000 1.106 20 K CA -0.429 55.929 56.287 0.118 0.000 0.864 20 K CB 1.020 33.569 32.500 0.082 0.000 1.047 20 K HN 0.150 nan 8.250 nan 0.000 0.609 21 V N 1.692 121.645 119.914 0.065 0.000 2.539 21 V HA 0.219 4.349 4.120 0.015 0.000 0.292 21 V C 0.226 176.307 176.094 -0.022 0.000 1.045 21 V CA -0.777 61.544 62.300 0.034 0.000 0.945 21 V CB 1.651 33.493 31.823 0.032 0.000 0.993 21 V HN 0.380 nan 8.190 nan 0.000 0.464 22 K N 3.652 124.047 120.400 -0.008 0.000 2.339 22 K HA 0.197 4.526 4.320 0.015 0.000 0.286 22 K C -0.064 176.436 176.600 -0.167 0.000 1.050 22 K CA -0.390 55.878 56.287 -0.031 0.000 0.956 22 K CB 0.912 33.439 32.500 0.045 0.000 0.990 22 K HN 0.717 nan 8.250 nan 0.000 0.475 23 Q N 4.390 124.057 119.800 -0.222 0.000 2.392 23 Q HA 0.042 4.392 4.340 0.015 0.000 0.262 23 Q C -1.090 174.763 176.000 -0.245 0.000 1.003 23 Q CA 0.205 55.759 55.803 -0.414 0.000 0.888 23 Q CB 0.496 29.101 28.738 -0.221 0.000 1.260 23 Q HN 0.385 nan 8.270 nan 0.000 0.435 24 W N 3.704 124.951 121.300 -0.089 0.000 2.313 24 W HA 0.364 5.033 4.660 0.015 0.000 0.328 24 W C -2.046 174.440 176.519 -0.055 0.000 1.197 24 W CA -2.666 54.626 57.345 -0.087 0.000 1.235 24 W CB -0.466 28.906 29.460 -0.146 0.000 1.158 24 W HN 0.583 nan 8.180 nan 0.000 0.578 25 P HA 0.055 nan 4.420 nan 0.000 0.264 25 P C -0.430 176.928 177.300 0.096 0.000 1.193 25 P CA 0.423 63.580 63.100 0.094 0.000 0.763 25 P CB 0.421 32.163 31.700 0.070 0.000 0.810 26 L N 2.471 123.727 121.223 0.056 0.000 2.322 26 L HA 0.347 4.696 4.340 0.015 0.000 0.281 26 L C 0.972 177.842 176.870 -0.000 0.000 1.014 26 L CA -0.690 54.172 54.840 0.038 0.000 0.815 26 L CB 1.662 43.734 42.059 0.022 0.000 1.247 26 L HN 0.289 nan 8.230 nan 0.000 0.421 27 T N 1.013 115.555 114.554 -0.020 0.000 2.934 27 T HA -0.079 4.280 4.350 0.015 0.000 0.306 27 T C 1.255 175.918 174.700 -0.060 0.000 1.042 27 T CA 0.211 62.287 62.100 -0.040 0.000 1.145 27 T CB 0.532 69.364 68.868 -0.061 0.000 0.982 27 T HN 0.837 nan 8.240 nan 0.000 0.544 28 E N 2.561 122.737 120.200 -0.040 0.000 2.147 28 E HA -0.295 4.064 4.350 0.015 0.000 0.199 28 E C 1.691 178.253 176.600 -0.064 0.000 1.005 28 E CA 2.232 58.608 56.400 -0.039 0.000 0.810 28 E CB -0.025 29.663 29.700 -0.020 0.000 0.736 28 E HN 0.968 nan 8.360 nan 0.000 0.460 29 E N 0.455 120.605 120.200 -0.083 0.000 2.072 29 E HA -0.180 4.179 4.350 0.015 0.000 0.191 29 E C 2.004 178.452 176.600 -0.254 0.000 0.985 29 E CA 1.186 57.520 56.400 -0.111 0.000 0.801 29 E CB -0.182 29.478 29.700 -0.067 0.000 0.750 29 E HN 0.071 nan 8.360 nan 0.000 0.452 30 K N 0.171 120.356 120.400 -0.358 0.000 2.365 30 K HA 0.063 4.392 4.320 0.015 0.000 0.199 30 K C 1.913 178.348 176.600 -0.275 0.000 1.045 30 K CA 0.772 56.748 56.287 -0.518 0.000 0.962 30 K CB 0.004 32.203 32.500 -0.500 0.000 0.759 30 K HN 0.223 nan 8.250 nan 0.000 0.469 31 I N 0.729 121.204 120.570 -0.159 0.000 2.286 31 I HA -0.261 3.918 4.170 0.015 0.000 0.245 31 I C 1.867 177.941 176.117 -0.072 0.000 1.104 31 I CA 1.177 62.426 61.300 -0.085 0.000 1.397 31 I CB -0.010 37.962 38.000 -0.048 0.000 1.072 31 I HN 0.090 nan 8.210 nan 0.000 0.417 32 K N 0.839 121.194 120.400 -0.076 0.000 2.063 32 K HA -0.181 4.148 4.320 0.015 0.000 0.208 32 K C 2.200 178.780 176.600 -0.034 0.000 1.048 32 K CA 1.620 57.884 56.287 -0.038 0.000 0.928 32 K CB -0.257 32.231 32.500 -0.020 0.000 0.713 32 K HN 0.307 nan 8.250 nan 0.000 0.442 33 A N 1.414 124.184 122.820 -0.083 0.000 1.898 33 A HA -0.116 4.213 4.320 0.015 0.000 0.216 33 A C 2.092 179.660 177.584 -0.027 0.000 1.181 33 A CA 1.119 53.134 52.037 -0.036 0.000 0.620 33 A CB -0.621 18.297 19.000 -0.136 0.000 0.819 33 A HN 0.153 nan 8.150 nan 0.000 0.442 34 L N -0.204 120.980 121.223 -0.065 0.000 2.079 34 L HA -0.190 4.159 4.340 0.015 0.000 0.210 34 L C 2.477 179.322 176.870 -0.040 0.000 1.081 34 L CA 1.316 56.127 54.840 -0.048 0.000 0.752 34 L CB -0.710 41.322 42.059 -0.044 0.000 0.896 34 L HN 0.276 nan 8.230 nan 0.000 0.433 35 V N -0.320 119.581 119.914 -0.022 0.000 2.515 35 V HA -0.225 3.904 4.120 0.015 0.000 0.250 35 V C 2.201 178.299 176.094 0.007 0.000 1.058 35 V CA 1.557 63.856 62.300 -0.001 0.000 1.064 35 V CB -0.429 31.404 31.823 0.015 0.000 0.675 35 V HN 0.457 nan 8.190 nan 0.000 0.461 36 E N -0.192 120.013 120.200 0.009 0.000 2.216 36 E HA -0.051 4.308 4.350 0.015 0.000 0.192 36 E C 2.088 178.691 176.600 0.005 0.000 0.988 36 E CA 0.839 57.249 56.400 0.017 0.000 0.834 36 E CB -0.042 29.678 29.700 0.033 0.000 0.772 36 E HN 0.563 nan 8.360 nan 0.000 0.479 37 I N 0.193 120.759 120.570 -0.007 0.000 2.235 37 I HA -0.252 3.928 4.170 0.015 0.000 0.241 37 I C 2.156 178.241 176.117 -0.054 0.000 1.085 37 I CA 0.593 61.876 61.300 -0.029 0.000 1.378 37 I CB -0.102 37.882 38.000 -0.027 0.000 1.076 37 I HN 0.205 nan 8.210 nan 0.000 0.415 38 C N 0.079 119.331 119.300 -0.080 0.000 2.422 38 C HA -0.131 4.338 4.460 0.015 0.000 0.279 38 C C 2.982 177.973 174.990 0.002 0.000 1.305 38 C CA 1.275 60.208 59.018 -0.141 0.000 1.757 38 C CB -1.114 26.407 27.740 -0.365 0.000 1.962 38 C HN 0.505 nan 8.230 nan 0.000 0.499 39 T N 0.083 114.662 114.554 0.042 0.000 2.732 39 T HA -0.168 4.191 4.350 0.015 0.000 0.261 39 T C 1.882 176.608 174.700 0.044 0.000 1.040 39 T CA 1.369 63.515 62.100 0.078 0.000 1.145 39 T CB -0.363 68.540 68.868 0.057 0.000 0.866 39 T HN 0.634 nan 8.240 nan 0.000 0.427 40 E N 0.451 120.660 120.200 0.015 0.000 2.171 40 E HA -0.161 4.198 4.350 0.015 0.000 0.197 40 E C 2.103 178.700 176.600 -0.004 0.000 0.997 40 E CA 1.106 57.507 56.400 0.001 0.000 0.810 40 E CB -0.145 29.547 29.700 -0.013 0.000 0.738 40 E HN 0.497 nan 8.360 nan 0.000 0.467 41 M N 0.042 119.635 119.600 -0.011 0.000 2.200 41 M HA -0.111 4.378 4.480 0.015 0.000 0.265 41 M C 2.312 178.630 176.300 0.030 0.000 1.066 41 M CA 1.290 56.580 55.300 -0.016 0.000 1.127 41 M CB -0.094 32.469 32.600 -0.062 0.000 1.379 41 M HN 0.064 nan 8.290 nan 0.000 0.420 42 E N 0.648 120.895 120.200 0.080 0.000 2.204 42 E HA -0.216 4.143 4.350 0.015 0.000 0.195 42 E C 1.249 177.878 176.600 0.047 0.000 0.990 42 E CA 1.165 57.620 56.400 0.093 0.000 0.821 42 E CB 0.203 29.982 29.700 0.131 0.000 0.750 42 E HN 0.105 nan 8.360 nan 0.000 0.477 43 K N 0.467 120.890 120.400 0.038 0.000 2.505 43 K HA 0.038 4.367 4.320 0.015 0.000 0.192 43 K C 0.326 176.939 176.600 0.022 0.000 1.025 43 K CA 0.474 56.776 56.287 0.024 0.000 1.086 43 K CB 0.330 32.842 32.500 0.019 0.000 0.840 43 K HN 0.230 nan 8.250 nan 0.000 0.514 44 E N -1.730 118.486 120.200 0.027 0.000 2.676 44 E HA 0.162 4.521 4.350 0.015 0.000 0.225 44 E C 0.430 177.061 176.600 0.052 0.000 0.944 44 E CA 0.221 56.640 56.400 0.032 0.000 1.156 44 E CB 1.013 30.724 29.700 0.018 0.000 1.117 44 E HN 0.218 nan 8.360 nan 0.000 0.523 45 G N 2.414 111.244 108.800 0.051 0.000 2.166 45 G HA2 -0.392 3.577 3.960 0.015 0.000 0.260 45 G HA3 -0.392 3.577 3.960 0.015 0.000 0.260 45 G C 0.931 175.884 174.900 0.089 0.000 0.986 45 G CA 1.127 46.264 45.100 0.062 0.000 0.683 45 G HN 0.243 nan 8.290 nan 0.000 0.527 46 K N -0.449 120.006 120.400 0.092 0.000 2.103 46 K HA 0.203 4.532 4.320 0.015 0.000 0.204 46 K C 1.569 178.229 176.600 0.100 0.000 1.052 46 K CA 1.466 57.840 56.287 0.145 0.000 0.945 46 K CB 0.059 32.644 32.500 0.142 0.000 0.722 46 K HN 0.804 nan 8.250 nan 0.000 0.443 47 I N -3.241 117.345 120.570 0.026 0.000 3.145 47 I HA 0.443 4.622 4.170 0.015 0.000 0.313 47 I C -1.075 175.096 176.117 0.089 0.000 1.122 47 I CA -1.073 60.237 61.300 0.017 0.000 0.987 47 I CB 2.564 40.539 38.000 -0.042 0.000 1.236 47 I HN -0.308 nan 8.210 nan 0.000 0.453 48 S N 1.055 116.802 115.700 0.079 0.000 2.562 48 S HA 0.294 4.773 4.470 0.015 0.000 0.274 48 S C -0.957 173.499 174.600 -0.241 0.000 1.160 48 S CA -0.860 57.308 58.200 -0.053 0.000 0.933 48 S CB 1.706 64.887 63.200 -0.032 0.000 1.100 48 S HN 0.669 nan 8.310 nan 0.000 0.468 49 K N 3.364 123.483 120.400 -0.470 0.000 2.453 49 K HA 0.186 4.515 4.320 0.015 0.000 0.280 49 K C 0.204 176.612 176.600 -0.319 0.000 1.045 49 K CA 0.120 56.047 56.287 -0.600 0.000 1.059 49 K CB -0.086 32.081 32.500 -0.554 0.000 0.901 49 K HN 0.658 nan 8.250 nan 0.000 0.475 50 I N 0.047 120.447 120.570 -0.283 0.000 3.709 50 I HA 0.731 4.910 4.170 0.015 0.000 0.274 50 I C 0.300 176.323 176.117 -0.157 0.000 1.240 50 I CA -1.109 60.084 61.300 -0.177 0.000 1.076 50 I CB 1.645 39.564 38.000 -0.135 0.000 1.389 50 I HN 0.541 nan 8.210 nan 0.000 0.529 51 G N -0.034 108.694 108.800 -0.120 0.000 2.714 51 G HA2 0.677 4.646 3.960 0.015 0.000 0.292 51 G HA3 0.677 4.646 3.960 0.015 0.000 0.292 51 G C -2.941 171.900 174.900 -0.097 0.000 1.308 51 G CA -1.548 43.490 45.100 -0.104 0.000 0.964 51 G HN 0.456 nan 8.290 nan 0.000 0.484 52 P HA 0.207 nan 4.420 nan 0.000 0.270 52 P C 0.004 177.248 177.300 -0.092 0.000 1.221 52 P CA 0.456 63.505 63.100 -0.084 0.000 0.788 52 P CB 0.384 32.042 31.700 -0.070 0.000 0.904 53 E N -1.442 118.699 120.200 -0.099 0.000 2.883 53 E HA -0.285 4.074 4.350 0.015 0.000 0.271 53 E C -0.131 176.373 176.600 -0.160 0.000 1.049 53 E CA 0.899 57.230 56.400 -0.116 0.000 0.817 53 E CB -2.110 27.536 29.700 -0.091 0.000 1.407 53 E HN 0.520 nan 8.360 nan 0.000 0.434 54 N N 0.281 118.878 118.700 -0.171 0.000 2.558 54 N HA 0.194 4.943 4.740 0.015 0.000 0.233 54 N C -1.596 173.735 175.510 -0.298 0.000 1.038 54 N CA -1.501 51.419 53.050 -0.217 0.000 0.934 54 N CB 0.834 39.241 38.487 -0.134 0.000 1.175 54 N HN -0.162 nan 8.380 nan 0.000 0.512 55 P HA -0.049 nan 4.420 nan 0.000 0.247 55 P C -0.811 176.213 177.300 -0.461 0.000 1.225 55 P CA 0.342 63.167 63.100 -0.459 0.000 0.768 55 P CB -0.110 31.314 31.700 -0.460 0.000 1.020 56 Y N 0.780 121.048 120.300 -0.052 0.000 2.299 56 Y HA 0.520 5.079 4.550 0.015 0.000 0.326 56 Y C 1.079 176.978 175.900 -0.002 0.000 1.164 56 Y CA -0.694 57.392 58.100 -0.025 0.000 1.234 56 Y CB 0.496 38.914 38.460 -0.070 0.000 1.219 56 Y HN -0.083 nan 8.280 nan 0.000 0.497 57 N N 0.383 119.208 118.700 0.207 0.000 2.666 57 N HA 0.202 4.951 4.740 0.015 0.000 0.260 57 N C -1.775 173.803 175.510 0.114 0.000 1.077 57 N CA -0.294 52.834 53.050 0.130 0.000 1.026 57 N CB 1.949 40.464 38.487 0.047 0.000 1.653 57 N HN 0.566 nan 8.380 nan 0.000 0.533 58 T N 3.474 118.099 114.554 0.119 0.000 2.824 58 T HA 0.557 4.916 4.350 0.015 0.000 0.282 58 T C -2.627 171.987 174.700 -0.143 0.000 0.993 58 T CA -1.084 61.027 62.100 0.019 0.000 0.967 58 T CB 2.121 71.047 68.868 0.098 0.000 0.960 58 T HN 0.289 nan 8.240 nan 0.000 0.441 59 P HA 0.328 nan 4.420 nan 0.000 0.275 59 P C -0.616 176.250 177.300 -0.724 0.000 1.227 59 P CA -0.310 62.314 63.100 -0.794 0.000 0.781 59 P CB 0.890 31.637 31.700 -1.588 0.000 0.906 60 V N 0.555 120.134 119.914 -0.559 0.000 3.181 60 V HA 0.911 5.040 4.120 0.015 0.000 0.314 60 V C -0.620 175.513 176.094 0.064 0.000 1.173 60 V CA -0.768 61.396 62.300 -0.227 0.000 1.052 60 V CB 1.679 33.361 31.823 -0.235 0.000 1.123 60 V HN 0.637 nan 8.190 nan 0.000 0.454 61 F N -2.236 117.663 119.950 -0.084 0.000 2.944 61 F HA 0.948 5.484 4.527 0.015 0.000 0.324 61 F C -0.765 175.033 175.800 -0.003 0.000 1.151 61 F CA -1.478 56.526 58.000 0.008 0.000 0.883 61 F CB 0.435 39.535 39.000 0.166 0.000 1.341 61 F HN 1.162 nan 8.300 nan 0.000 0.456 62 A N 0.815 123.641 122.820 0.010 0.000 2.423 62 A HA 0.956 5.285 4.320 0.015 0.000 0.304 62 A C -1.898 175.695 177.584 0.015 0.000 1.104 62 A CA -0.917 51.086 52.037 -0.057 0.000 0.757 62 A CB 1.715 20.676 19.000 -0.065 0.000 1.313 62 A HN 1.209 nan 8.150 nan 0.000 0.423 63 I N 0.406 121.093 120.570 0.195 0.000 2.741 63 I HA 0.302 4.481 4.170 0.015 0.000 0.288 63 I C -0.720 175.502 176.117 0.176 0.000 1.482 63 I CA -0.151 61.328 61.300 0.297 0.000 1.050 63 I CB 2.002 40.011 38.000 0.015 0.000 1.388 63 I HN 0.865 nan 8.210 nan 0.000 0.428 64 K N 5.471 125.890 120.400 0.031 0.000 2.211 64 K HA 0.828 5.158 4.320 0.015 0.000 0.237 64 K C -0.280 176.229 176.600 -0.151 0.000 1.002 64 K CA -0.777 55.412 56.287 -0.163 0.000 0.885 64 K CB 2.289 34.517 32.500 -0.454 0.000 1.136 64 K HN 0.382 nan 8.250 nan 0.000 0.448 65 K N 0.322 120.641 120.400 -0.134 0.000 3.124 65 K HA 0.284 4.614 4.320 0.015 0.000 0.255 65 K C -0.860 175.682 176.600 -0.096 0.000 1.513 65 K CA -0.037 56.191 56.287 -0.099 0.000 1.066 65 K CB 0.165 32.628 32.500 -0.063 0.000 2.122 65 K HN 0.343 nan 8.250 nan 0.000 0.398 66 K N 1.409 121.764 120.400 -0.074 0.000 2.206 66 K HA 0.288 4.617 4.320 0.015 0.000 0.264 66 K C -1.487 175.075 176.600 -0.063 0.000 0.967 66 K CA 0.302 56.552 56.287 -0.062 0.000 0.844 66 K CB 1.352 33.828 32.500 -0.040 0.000 1.099 66 K HN 0.506 nan 8.250 nan 0.000 0.441 67 D N 1.792 122.155 120.400 -0.061 0.000 2.737 67 D HA -0.182 4.467 4.640 0.015 0.000 0.238 67 D C -1.578 174.682 176.300 -0.067 0.000 1.157 67 D CA 1.753 55.720 54.000 -0.055 0.000 0.694 67 D CB -0.845 39.934 40.800 -0.036 0.000 1.021 67 D HN 0.623 nan 8.370 nan 0.000 0.420 68 S N -2.052 113.591 115.700 -0.095 0.000 0.000 68 S HA 0.506 4.985 4.470 0.015 0.000 0.000 68 S C -0.150 174.349 174.600 -0.168 0.000 0.000 68 S CA -0.753 57.381 58.200 -0.110 0.000 0.000 68 S CB 1.767 64.907 63.200 -0.100 0.000 0.000 68 S HN 0.003 nan 8.310 nan 0.000 0.000 69 T N 0.341 114.802 114.554 -0.156 0.000 3.374 69 T HA 0.484 4.844 4.350 0.015 0.000 0.267 69 T C -0.418 174.170 174.700 -0.187 0.000 0.996 69 T CA -0.292 61.686 62.100 -0.202 0.000 0.977 69 T CB -0.179 68.624 68.868 -0.108 0.000 1.149 69 T HN 0.549 nan 8.240 nan 0.000 0.517 70 K N 0.946 121.218 120.400 -0.212 0.000 2.422 70 K HA 0.618 4.948 4.320 0.015 0.000 0.251 70 K C -1.772 174.730 176.600 -0.164 0.000 0.933 70 K CA -0.789 55.451 56.287 -0.078 0.000 0.798 70 K CB 1.259 33.750 32.500 -0.015 0.000 1.238 70 K HN 0.083 nan 8.250 nan 0.000 0.428 71 W N 2.239 123.522 121.300 -0.030 0.000 2.436 71 W HA 0.552 5.221 4.660 0.015 0.000 0.347 71 W C -0.025 176.464 176.519 -0.049 0.000 1.136 71 W CA -0.590 56.731 57.345 -0.040 0.000 1.286 71 W CB 0.612 30.050 29.460 -0.036 0.000 1.253 71 W HN 0.293 nan 8.180 nan 0.000 0.617 72 R N 1.616 122.212 120.500 0.161 0.000 2.368 72 R HA 0.288 4.637 4.340 0.015 0.000 0.302 72 R C -0.127 176.202 176.300 0.048 0.000 1.002 72 R CA -0.849 55.290 56.100 0.064 0.000 0.929 72 R CB 0.930 31.240 30.300 0.016 0.000 1.073 72 R HN 0.287 nan 8.270 nan 0.000 0.464 73 K N 3.451 123.866 120.400 0.024 0.000 2.205 73 K HA 0.366 4.695 4.320 0.015 0.000 0.279 73 K C -0.995 175.595 176.600 -0.016 0.000 1.027 73 K CA -0.345 55.938 56.287 -0.005 0.000 0.932 73 K CB 0.592 33.081 32.500 -0.020 0.000 1.032 73 K HN 0.418 nan 8.250 nan 0.000 0.466 74 L N 3.376 124.577 121.223 -0.037 0.000 2.381 74 L HA 0.505 4.855 4.340 0.015 0.000 0.268 74 L C -1.101 175.792 176.870 0.038 0.000 0.997 74 L CA -1.146 53.687 54.840 -0.012 0.000 0.818 74 L CB 2.191 44.158 42.059 -0.154 0.000 1.310 74 L HN 0.285 nan 8.230 nan 0.000 0.416 75 V N 0.012 119.860 119.914 -0.109 0.000 2.531 75 V HA 0.291 4.421 4.120 0.015 0.000 0.301 75 V C -0.919 174.874 176.094 -0.501 0.000 1.034 75 V CA -0.530 61.504 62.300 -0.443 0.000 0.865 75 V CB 1.940 33.262 31.823 -0.835 0.000 0.995 75 V HN 0.641 nan 8.190 nan 0.000 0.424 76 D N 3.117 123.304 120.400 -0.355 0.000 2.483 76 D HA 0.314 4.964 4.640 0.015 0.000 0.220 76 D C 0.311 176.533 176.300 -0.131 0.000 1.173 76 D CA -0.168 53.757 54.000 -0.126 0.000 0.964 76 D CB 0.297 41.121 40.800 0.040 0.000 1.046 76 D HN 0.379 nan 8.370 nan 0.000 0.517 77 F N 1.758 121.792 119.950 0.140 0.000 2.797 77 F HA 0.103 4.640 4.527 0.015 0.000 0.302 77 F C 2.136 178.038 175.800 0.169 0.000 1.130 77 F CA -0.104 57.999 58.000 0.170 0.000 1.387 77 F CB -0.229 38.911 39.000 0.233 0.000 1.107 77 F HN 0.354 nan 8.300 nan 0.000 0.577 78 R N 0.153 120.823 120.500 0.284 0.000 2.154 78 R HA -0.233 4.116 4.340 0.015 0.000 0.248 78 R C 1.712 178.128 176.300 0.195 0.000 1.155 78 R CA 1.916 58.140 56.100 0.206 0.000 0.979 78 R CB -0.704 29.689 30.300 0.156 0.000 0.869 78 R HN 0.137 nan 8.270 nan 0.000 0.452 79 E N 0.460 120.785 120.200 0.207 0.000 2.076 79 E HA -0.050 4.309 4.350 0.015 0.000 0.190 79 E C 1.677 178.403 176.600 0.211 0.000 0.979 79 E CA 0.622 57.132 56.400 0.182 0.000 0.807 79 E CB -0.140 29.657 29.700 0.161 0.000 0.761 79 E HN 0.289 nan 8.360 nan 0.000 0.454 80 L N 1.049 122.449 121.223 0.295 0.000 2.027 80 L HA -0.114 4.235 4.340 0.015 0.000 0.206 80 L C 1.507 178.573 176.870 0.327 0.000 1.074 80 L CA 1.709 56.744 54.840 0.325 0.000 0.745 80 L CB -0.952 41.364 42.059 0.428 0.000 0.898 80 L HN 0.108 nan 8.230 nan 0.000 0.433 81 N N 0.259 119.152 118.700 0.322 0.000 2.091 81 N HA -0.254 4.496 4.740 0.015 0.000 0.193 81 N C 1.763 177.344 175.510 0.119 0.000 1.021 81 N CA 1.717 54.874 53.050 0.177 0.000 0.862 81 N CB -0.298 38.271 38.487 0.136 0.000 1.018 81 N HN 0.467 nan 8.380 nan 0.000 0.429 82 K N 0.380 120.855 120.400 0.126 0.000 2.032 82 K HA -0.073 4.256 4.320 0.015 0.000 0.209 82 K C 2.110 178.758 176.600 0.080 0.000 1.048 82 K CA 1.019 57.359 56.287 0.088 0.000 0.927 82 K CB -0.090 32.465 32.500 0.091 0.000 0.712 82 K HN -0.018 nan 8.250 nan 0.000 0.441 83 R N 0.776 121.338 120.500 0.103 0.000 2.189 83 R HA 0.020 4.369 4.340 0.015 0.000 0.218 83 R C 0.277 176.625 176.300 0.080 0.000 1.074 83 R CA 0.730 56.877 56.100 0.079 0.000 0.991 83 R CB -0.199 30.144 30.300 0.071 0.000 0.883 83 R HN 0.072 nan 8.270 nan 0.000 0.457 84 T N 1.612 116.249 114.554 0.138 0.000 2.907 84 T HA 0.086 4.445 4.350 0.015 0.000 0.298 84 T C -0.017 174.687 174.700 0.007 0.000 1.017 84 T CA -0.456 61.733 62.100 0.148 0.000 1.118 84 T CB 1.120 70.135 68.868 0.246 0.000 0.948 84 T HN 0.286 nan 8.240 nan 0.000 0.531 85 Q N 2.545 122.299 119.800 -0.078 0.000 2.614 85 Q HA 0.167 4.516 4.340 0.015 0.000 0.244 85 Q C -0.613 175.210 176.000 -0.296 0.000 1.097 85 Q CA -0.253 55.426 55.803 -0.207 0.000 0.986 85 Q CB 0.471 29.021 28.738 -0.314 0.000 1.308 85 Q HN 0.492 nan 8.270 nan 0.000 0.546 86 D N -0.174 120.058 120.400 -0.279 0.000 2.388 86 D HA 0.404 5.053 4.640 0.015 0.000 0.254 86 D C -0.709 175.348 176.300 -0.406 0.000 1.111 86 D CA -0.142 53.739 54.000 -0.200 0.000 0.993 86 D CB 0.651 41.398 40.800 -0.089 0.000 1.118 86 D HN 0.353 nan 8.370 nan 0.000 0.502 87 F N -0.642 119.249 119.950 -0.098 0.000 2.631 87 F HA 0.249 4.785 4.527 0.015 0.000 0.328 87 F C 0.121 175.937 175.800 0.026 0.000 1.067 87 F CA -1.188 56.783 58.000 -0.049 0.000 0.969 87 F CB 1.319 40.243 39.000 -0.127 0.000 1.332 87 F HN 0.258 nan 8.300 nan 0.000 0.490 88 W N 3.137 124.504 121.300 0.111 0.000 2.308 88 W HA 0.149 4.818 4.660 0.015 0.000 0.324 88 W C -0.206 176.334 176.519 0.035 0.000 1.387 88 W CA -0.675 56.694 57.345 0.041 0.000 1.250 88 W CB 0.652 30.126 29.460 0.023 0.000 1.257 88 W HN 0.672 nan 8.180 nan 0.000 0.554 89 E N 2.991 122.718 120.200 -0.788 0.000 3.111 89 E HA -0.070 4.289 4.350 0.015 0.000 0.230 89 E C 0.043 176.407 176.600 -0.392 0.000 1.035 89 E CA -0.042 55.989 56.400 -0.615 0.000 0.944 89 E CB -0.113 29.134 29.700 -0.755 0.000 0.919 89 E HN 0.277 nan 8.360 nan 0.000 0.554 90 V N 6.160 125.956 119.914 -0.197 0.000 2.442 90 V HA -0.144 3.985 4.120 0.015 0.000 0.272 90 V C 0.392 176.432 176.094 -0.089 0.000 0.989 90 V CA 0.864 63.097 62.300 -0.111 0.000 1.123 90 V CB -0.592 31.162 31.823 -0.115 0.000 1.008 90 V HN 0.959 nan 8.190 nan 0.000 0.469 91 Q N 5.089 124.863 119.800 -0.044 0.000 2.374 91 Q HA -0.222 4.128 4.340 0.015 0.000 0.336 91 Q C -1.715 174.287 176.000 0.003 0.000 1.257 91 Q CA 0.965 56.778 55.803 0.016 0.000 1.007 91 Q CB -0.912 27.868 28.738 0.069 0.000 1.106 91 Q HN 0.833 nan 8.270 nan 0.000 0.297 92 L N 3.005 124.198 121.223 -0.050 0.000 2.277 92 L HA 0.793 5.142 4.340 0.015 0.000 0.284 92 L C 0.779 177.654 176.870 0.008 0.000 1.028 92 L CA 0.325 55.135 54.840 -0.051 0.000 0.835 92 L CB 1.291 43.259 42.059 -0.152 0.000 1.215 92 L HN 0.849 nan 8.230 nan 0.000 0.425 93 G N 4.233 113.064 108.800 0.052 0.000 2.350 93 G HA2 0.248 4.218 3.960 0.015 0.000 0.305 93 G HA3 0.248 4.218 3.960 0.015 0.000 0.305 93 G C -1.889 173.087 174.900 0.126 0.000 1.479 93 G CA -0.761 44.381 45.100 0.069 0.000 0.949 93 G HN 0.160 nan 8.290 nan 0.000 0.651 94 I N 1.221 121.865 120.570 0.125 0.000 2.548 94 I HA 0.333 4.513 4.170 0.015 0.000 0.287 94 I C -2.177 174.027 176.117 0.145 0.000 1.103 94 I CA -1.648 59.769 61.300 0.195 0.000 1.049 94 I CB 1.610 39.707 38.000 0.163 0.000 1.232 94 I HN 0.310 nan 8.210 nan 0.000 0.429 95 P HA 0.143 nan 4.420 nan 0.000 0.268 95 P C -0.438 176.833 177.300 -0.049 0.000 1.204 95 P CA 0.190 63.258 63.100 -0.053 0.000 0.768 95 P CB 0.369 31.894 31.700 -0.290 0.000 0.842 96 H N 4.318 123.238 119.070 -0.250 0.000 2.489 96 H HA 0.170 4.735 4.556 0.016 0.000 0.322 96 H C -1.751 173.258 175.328 -0.532 0.000 1.091 96 H CA -2.107 53.717 56.048 -0.374 0.000 1.291 96 H CB 1.447 30.982 29.762 -0.377 0.000 1.436 96 H HN 0.211 nan 8.280 nan 0.000 0.480 97 P HA -0.221 nan 4.420 nan 0.000 0.218 97 P C 1.109 178.047 177.300 -0.604 0.000 1.154 97 P CA 2.481 64.996 63.100 -0.975 0.000 0.872 97 P CB -0.008 30.725 31.700 -1.613 0.000 0.790 98 A N -0.861 121.626 122.820 -0.556 0.000 2.186 98 A HA -0.050 4.279 4.320 0.015 0.000 0.219 98 A C 2.265 180.083 177.584 0.390 0.000 1.159 98 A CA 1.779 53.891 52.037 0.124 0.000 0.680 98 A CB -1.528 17.744 19.000 0.454 0.000 0.787 98 A HN 0.333 nan 8.150 nan 0.000 0.467 99 G N -0.874 107.983 108.800 0.095 0.000 2.777 99 G HA2 0.309 4.278 3.960 0.015 0.000 0.211 99 G HA3 0.309 4.278 3.960 0.015 0.000 0.211 99 G C 0.601 175.566 174.900 0.108 0.000 1.149 99 G CA -0.219 44.898 45.100 0.028 0.000 0.785 99 G HN 0.418 nan 8.290 nan 0.000 0.536 100 L N 0.196 121.431 121.223 0.020 0.000 2.436 100 L HA 0.429 4.778 4.340 0.015 0.000 0.265 100 L C -0.025 176.840 176.870 -0.009 0.000 1.168 100 L CA -0.662 54.093 54.840 -0.141 0.000 0.815 100 L CB 0.802 42.548 42.059 -0.521 0.000 1.109 100 L HN -0.134 nan 8.230 nan 0.000 0.462 101 K N 1.292 121.651 120.400 -0.068 0.000 2.110 101 K HA 0.275 4.604 4.320 0.015 0.000 0.263 101 K C -0.567 175.955 176.600 -0.130 0.000 0.975 101 K CA -0.688 55.604 56.287 0.009 0.000 0.895 101 K CB 1.179 33.684 32.500 0.007 0.000 1.060 101 K HN 0.397 nan 8.250 nan 0.000 0.448 102 K N 1.602 122.023 120.400 0.034 0.000 2.295 102 K HA 0.217 4.546 4.320 0.015 0.000 0.270 102 K C -0.183 176.430 176.600 0.022 0.000 1.011 102 K CA -0.323 56.007 56.287 0.072 0.000 0.953 102 K CB 0.621 33.287 32.500 0.278 0.000 0.956 102 K HN 0.063 nan 8.250 nan 0.000 0.477 103 K N 1.897 122.312 120.400 0.025 0.000 2.288 103 K HA 0.223 4.553 4.320 0.015 0.000 0.234 103 K C 0.284 176.915 176.600 0.052 0.000 1.037 103 K CA -0.735 55.570 56.287 0.030 0.000 0.914 103 K CB 1.519 34.032 32.500 0.022 0.000 1.197 103 K HN 0.712 nan 8.250 nan 0.000 0.471 104 K N -0.328 120.090 120.400 0.031 0.000 2.286 104 K HA 0.142 4.471 4.320 0.015 0.000 0.203 104 K C -0.220 176.364 176.600 -0.027 0.000 1.078 104 K CA 0.299 56.597 56.287 0.019 0.000 0.957 104 K CB 0.497 33.010 32.500 0.022 0.000 1.018 104 K HN 0.544 nan 8.250 nan 0.000 0.484 105 S N 0.434 116.072 115.700 -0.103 0.000 2.526 105 S HA 0.628 5.107 4.470 0.015 0.000 0.293 105 S C -0.943 173.494 174.600 -0.272 0.000 1.092 105 S CA -0.952 57.068 58.200 -0.300 0.000 0.980 105 S CB 2.520 65.328 63.200 -0.653 0.000 1.048 105 S HN -0.064 nan 8.310 nan 0.000 0.483 106 V N 1.557 121.399 119.914 -0.121 0.000 2.808 106 V HA 0.710 4.839 4.120 0.015 0.000 0.308 106 V C -0.507 175.736 176.094 0.249 0.000 1.099 106 V CA -0.454 61.923 62.300 0.130 0.000 0.920 106 V CB 2.156 34.161 31.823 0.303 0.000 1.014 106 V HN 1.033 nan 8.190 nan 0.000 0.425 107 T N 2.896 117.613 114.554 0.271 0.000 2.900 107 T HA 0.592 4.952 4.350 0.015 0.000 0.295 107 T C -1.108 173.607 174.700 0.026 0.000 1.044 107 T CA -0.505 61.740 62.100 0.242 0.000 0.995 107 T CB 2.105 71.147 68.868 0.291 0.000 1.072 107 T HN 0.656 nan 8.240 nan 0.000 0.473 108 V N 4.613 124.489 119.914 -0.062 0.000 2.376 108 V HA 0.538 4.668 4.120 0.015 0.000 0.287 108 V C -1.315 174.672 176.094 -0.178 0.000 1.015 108 V CA -0.869 61.219 62.300 -0.353 0.000 0.834 108 V CB 0.706 32.069 31.823 -0.767 0.000 1.001 108 V HN 0.626 nan 8.190 nan 0.000 0.428 109 L N 5.557 126.688 121.223 -0.153 0.000 2.319 109 L HA 0.486 4.835 4.340 0.015 0.000 0.280 109 L C 0.108 176.935 176.870 -0.072 0.000 1.099 109 L CA 0.249 55.045 54.840 -0.072 0.000 0.828 109 L CB 0.949 42.977 42.059 -0.053 0.000 1.150 109 L HN 0.842 nan 8.230 nan 0.000 0.442 110 D N 2.796 123.180 120.400 -0.026 0.000 2.313 110 D HA 0.247 4.896 4.640 0.015 0.000 0.239 110 D C -0.661 175.648 176.300 0.015 0.000 1.142 110 D CA -0.313 53.681 54.000 -0.010 0.000 0.847 110 D CB 1.017 41.821 40.800 0.007 0.000 1.082 110 D HN 0.197 nan 8.370 nan 0.000 0.480 111 V N 4.590 124.522 119.914 0.030 0.000 2.339 111 V HA 0.526 4.656 4.120 0.015 0.000 0.261 111 V C 1.207 177.320 176.094 0.031 0.000 1.058 111 V CA -0.550 61.789 62.300 0.066 0.000 0.897 111 V CB 0.739 32.656 31.823 0.157 0.000 1.052 111 V HN 0.664 nan 8.190 nan 0.000 0.480 112 G N 3.198 112.023 108.800 0.041 0.000 2.420 112 G HA2 0.439 4.408 3.960 0.015 0.000 0.284 112 G HA3 0.439 4.408 3.960 0.015 0.000 0.284 112 G C 0.567 175.518 174.900 0.085 0.000 1.177 112 G CA 0.224 45.345 45.100 0.035 0.000 0.841 112 G HN 1.027 nan 8.290 nan 0.000 0.527 113 D N -0.013 120.454 120.400 0.111 0.000 2.903 113 D HA -0.369 4.281 4.640 0.015 0.000 0.228 113 D C 1.402 177.875 176.300 0.288 0.000 1.178 113 D CA 0.948 55.149 54.000 0.336 0.000 0.740 113 D CB -1.176 39.890 40.800 0.443 0.000 1.077 113 D HN 0.652 nan 8.370 nan 0.000 0.419 114 A N 0.081 122.975 122.820 0.124 0.000 1.958 114 A HA -0.252 4.077 4.320 0.015 0.000 0.221 114 A C 1.839 179.565 177.584 0.236 0.000 1.178 114 A CA 1.885 54.047 52.037 0.207 0.000 0.642 114 A CB -0.956 18.180 19.000 0.228 0.000 0.816 114 A HN 0.438 nan 8.150 nan 0.000 0.453 115 Y N -1.016 119.111 120.300 -0.289 0.000 2.193 115 Y HA -0.197 4.362 4.550 0.015 0.000 0.285 115 Y C 1.984 177.756 175.900 -0.213 0.000 1.166 115 Y CA 1.002 58.897 58.100 -0.342 0.000 1.181 115 Y CB -1.066 37.017 38.460 -0.628 0.000 0.976 115 Y HN 0.390 nan 8.280 nan 0.000 0.520 116 F N -1.365 118.723 119.950 0.231 0.000 2.604 116 F HA -0.055 4.482 4.527 0.015 0.000 0.298 116 F C 2.098 177.998 175.800 0.166 0.000 1.131 116 F CA 0.887 59.003 58.000 0.194 0.000 1.457 116 F CB -0.565 38.531 39.000 0.160 0.000 1.095 116 F HN -0.169 nan 8.300 nan 0.000 0.574 117 S N -0.918 114.966 115.700 0.307 0.000 2.556 117 S HA 0.178 4.657 4.470 0.015 0.000 0.216 117 S C 0.476 175.188 174.600 0.186 0.000 0.970 117 S CA -0.038 58.304 58.200 0.237 0.000 0.912 117 S CB 0.131 63.468 63.200 0.228 0.000 0.790 117 S HN -0.077 nan 8.310 nan 0.000 0.504 118 V N 4.581 124.595 119.914 0.166 0.000 2.459 118 V HA 0.388 4.517 4.120 0.015 0.000 0.295 118 V C -2.487 173.666 176.094 0.099 0.000 1.029 118 V CA -2.330 60.033 62.300 0.105 0.000 0.874 118 V CB 1.643 33.505 31.823 0.065 0.000 0.985 118 V HN 0.053 nan 8.190 nan 0.000 0.438 119 P HA 0.246 nan 4.420 nan 0.000 0.281 119 P C -0.709 176.629 177.300 0.064 0.000 1.252 119 P CA -0.372 62.781 63.100 0.089 0.000 0.778 119 P CB 1.582 33.333 31.700 0.085 0.000 0.895 120 L N 3.013 124.279 121.223 0.071 0.000 2.350 120 L HA 0.330 4.679 4.340 0.015 0.000 0.275 120 L C 0.224 177.135 176.870 0.068 0.000 1.099 120 L CA -0.297 54.566 54.840 0.038 0.000 0.808 120 L CB 0.114 42.178 42.059 0.008 0.000 1.149 120 L HN 0.246 nan 8.230 nan 0.000 0.442 121 D N 2.755 123.192 120.400 0.062 0.000 2.581 121 D HA -0.121 4.528 4.640 0.015 0.000 0.238 121 D C 1.060 177.442 176.300 0.136 0.000 1.145 121 D CA 0.794 54.850 54.000 0.094 0.000 0.866 121 D CB 0.812 41.667 40.800 0.093 0.000 1.151 121 D HN 0.770 nan 8.370 nan 0.000 0.500 122 E N 2.100 122.367 120.200 0.111 0.000 2.130 122 E HA -0.212 4.147 4.350 0.015 0.000 0.196 122 E C 0.707 177.382 176.600 0.125 0.000 0.998 122 E CA 1.456 57.920 56.400 0.105 0.000 0.806 122 E CB 0.188 29.935 29.700 0.078 0.000 0.738 122 E HN 0.544 nan 8.360 nan 0.000 0.459 123 D N -1.302 119.189 120.400 0.152 0.000 2.336 123 D HA -0.047 4.602 4.640 0.015 0.000 0.229 123 D C 0.584 177.057 176.300 0.288 0.000 1.061 123 D CA 0.282 54.385 54.000 0.172 0.000 0.875 123 D CB 0.196 41.086 40.800 0.150 0.000 0.904 123 D HN 0.207 nan 8.370 nan 0.000 0.525 124 F N 0.844 120.873 119.950 0.132 0.000 2.740 124 F HA 0.114 4.650 4.527 0.016 0.000 0.304 124 F C 1.901 177.786 175.800 0.140 0.000 1.098 124 F CA -0.198 57.932 58.000 0.216 0.000 1.258 124 F CB 0.351 39.408 39.000 0.095 0.000 1.061 124 F HN -0.222 nan 8.300 nan 0.000 0.598 125 R N 0.861 121.468 120.500 0.178 0.000 2.211 125 R HA -0.229 4.120 4.340 0.015 0.000 0.240 125 R C 2.096 178.376 176.300 -0.034 0.000 1.144 125 R CA 1.656 57.808 56.100 0.086 0.000 0.992 125 R CB -1.007 29.360 30.300 0.112 0.000 0.869 125 R HN 0.328 nan 8.270 nan 0.000 0.462 126 K N 1.342 121.657 120.400 -0.142 0.000 2.113 126 K HA -0.195 4.134 4.320 0.015 0.000 0.208 126 K C 0.932 177.270 176.600 -0.437 0.000 1.047 126 K CA 1.572 57.683 56.287 -0.292 0.000 0.928 126 K CB -0.134 32.099 32.500 -0.445 0.000 0.716 126 K HN 0.342 nan 8.250 nan 0.000 0.446 127 Y N 0.606 120.620 120.300 -0.477 0.000 2.490 127 Y HA 0.018 4.578 4.550 0.016 0.000 0.281 127 Y C 1.794 177.522 175.900 -0.286 0.000 1.174 127 Y CA 0.890 58.626 58.100 -0.606 0.000 1.295 127 Y CB 0.288 38.139 38.460 -1.015 0.000 1.062 127 Y HN 0.184 nan 8.280 nan 0.000 0.522 128 T N -2.273 112.258 114.554 -0.038 0.000 3.206 128 T HA 0.547 4.906 4.350 0.015 0.000 0.253 128 T C 0.752 175.681 174.700 0.383 0.000 1.042 128 T CA -0.177 62.034 62.100 0.185 0.000 0.931 128 T CB -0.561 68.407 68.868 0.167 0.000 1.029 128 T HN 0.183 nan 8.240 nan 0.000 0.564 129 A N 1.732 124.695 122.820 0.240 0.000 2.425 129 A HA 0.634 4.963 4.320 0.015 0.000 0.242 129 A C -0.118 177.652 177.584 0.310 0.000 1.077 129 A CA -0.535 51.616 52.037 0.190 0.000 0.781 129 A CB -0.223 18.828 19.000 0.084 0.000 1.020 129 A HN 0.919 nan 8.150 nan 0.000 0.494 130 F N -1.965 118.045 119.950 0.099 0.000 2.719 130 F HA 0.659 5.196 4.527 0.016 0.000 0.309 130 F C -0.624 175.195 175.800 0.032 0.000 1.138 130 F CA -0.772 57.246 58.000 0.030 0.000 0.943 130 F CB 1.020 40.022 39.000 0.004 0.000 1.304 130 F HN 0.381 nan 8.300 nan 0.000 0.445 131 T N 2.977 117.609 114.554 0.130 0.000 2.797 131 T HA 0.627 4.986 4.350 0.015 0.000 0.279 131 T C -0.385 174.378 174.700 0.105 0.000 0.991 131 T CA -0.418 61.709 62.100 0.043 0.000 0.979 131 T CB 1.301 70.170 68.868 0.002 0.000 0.943 131 T HN 0.565 nan 8.240 nan 0.000 0.444 132 I N 5.880 126.501 120.570 0.085 0.000 2.337 132 I HA 0.271 4.450 4.170 0.015 0.000 0.285 132 I C -2.072 174.071 176.117 0.042 0.000 1.041 132 I CA -2.457 58.887 61.300 0.073 0.000 1.199 132 I CB 1.274 39.314 38.000 0.067 0.000 1.370 132 I HN 0.285 nan 8.210 nan 0.000 0.470 133 P HA 0.081 nan 4.420 nan 0.000 0.276 133 P C -0.321 176.984 177.300 0.007 0.000 1.243 133 P CA -0.137 62.968 63.100 0.009 0.000 0.768 133 P CB 1.032 32.733 31.700 0.002 0.000 0.856 134 S N 2.808 118.512 115.700 0.007 0.000 2.586 134 S HA 0.200 4.680 4.470 0.015 0.000 0.274 134 S C 1.097 175.697 174.600 -0.000 0.000 1.281 134 S CA -0.684 57.519 58.200 0.004 0.000 1.035 134 S CB 0.831 64.034 63.200 0.005 0.000 0.962 134 S HN 0.340 nan 8.310 nan 0.000 0.512 135 I N 1.725 122.293 120.570 -0.002 0.000 2.830 135 I HA 0.031 4.210 4.170 0.015 0.000 0.263 135 I C 0.810 176.926 176.117 -0.002 0.000 1.230 135 I CA 0.295 61.593 61.300 -0.003 0.000 1.480 135 I CB -0.615 37.382 38.000 -0.005 0.000 1.095 135 I HN 0.715 nan 8.210 nan 0.000 0.455 136 N N 0.958 119.657 118.700 -0.001 0.000 2.503 136 N HA -0.035 4.715 4.740 0.015 0.000 0.267 136 N C 1.057 176.566 175.510 -0.002 0.000 1.214 136 N CA 0.330 53.379 53.050 -0.002 0.000 0.959 136 N CB 0.572 39.058 38.487 -0.002 0.000 1.142 136 N HN 0.338 nan 8.380 nan 0.000 0.455 137 N N 1.886 120.584 118.700 -0.002 0.000 2.020 137 N HA -0.289 4.460 4.740 0.015 0.000 0.200 137 N C 0.348 175.855 175.510 -0.005 0.000 1.054 137 N CA 1.707 54.755 53.050 -0.003 0.000 0.874 137 N CB -0.265 38.220 38.487 -0.003 0.000 1.075 137 N HN 0.569 nan 8.380 nan 0.000 0.446 138 E N 1.158 121.354 120.200 -0.006 0.000 2.261 138 E HA 0.319 4.678 4.350 0.015 0.000 0.239 138 E C -1.461 175.134 176.600 -0.009 0.000 0.991 138 E CA -0.494 55.901 56.400 -0.008 0.000 0.847 138 E CB 0.154 29.849 29.700 -0.008 0.000 1.223 138 E HN 0.337 nan 8.360 nan 0.000 0.446 139 T N 3.465 118.014 114.554 -0.009 0.000 2.883 139 T HA 0.352 4.711 4.350 0.015 0.000 0.301 139 T C -1.952 172.742 174.700 -0.010 0.000 1.158 139 T CA -1.211 60.884 62.100 -0.009 0.000 1.007 139 T CB 1.266 70.131 68.868 -0.005 0.000 1.186 139 T HN 0.162 nan 8.240 nan 0.000 0.499 140 P HA -0.207 nan 4.420 nan 0.000 0.246 140 P C 0.672 177.964 177.300 -0.013 0.000 0.850 140 P CA 2.245 65.337 63.100 -0.014 0.000 1.109 140 P CB -0.617 31.078 31.700 -0.008 0.000 0.744 141 G N -0.644 108.154 108.800 -0.003 0.000 2.970 141 G HA2 -0.038 3.932 3.960 0.015 0.000 0.249 141 G HA3 -0.038 3.932 3.960 0.015 0.000 0.249 141 G C -0.021 174.879 174.900 0.000 0.000 1.113 141 G CA -0.259 44.841 45.100 -0.000 0.000 1.119 141 G HN 0.578 nan 8.290 nan 0.000 0.552 142 I N 0.234 120.823 120.570 0.031 0.000 2.662 142 I HA 0.268 4.447 4.170 0.015 0.000 0.285 142 I C 0.577 176.731 176.117 0.062 0.000 1.161 142 I CA -0.003 61.324 61.300 0.046 0.000 1.415 142 I CB -0.007 38.091 38.000 0.162 0.000 1.385 142 I HN 0.200 nan 8.210 nan 0.000 0.552 143 R N 6.028 126.480 120.500 -0.080 0.000 2.297 143 R HA 0.546 4.895 4.340 0.015 0.000 0.308 143 R C -1.111 175.031 176.300 -0.263 0.000 1.029 143 R CA -0.500 55.519 56.100 -0.136 0.000 0.929 143 R CB 1.172 31.385 30.300 -0.145 0.000 1.046 143 R HN 0.558 nan 8.270 nan 0.000 0.461 144 Y N 0.037 119.998 120.300 -0.565 0.000 2.609 144 Y HA 0.288 4.847 4.550 0.015 0.000 0.342 144 Y C 0.150 175.746 175.900 -0.507 0.000 1.058 144 Y CA -0.884 56.851 58.100 -0.609 0.000 1.055 144 Y CB 2.062 39.960 38.460 -0.938 0.000 1.292 144 Y HN 0.457 nan 8.280 nan 0.000 0.476 145 Q N 0.075 119.853 119.800 -0.037 0.000 2.416 145 Q HA 0.531 4.880 4.340 0.015 0.000 0.281 145 Q C -2.154 173.978 176.000 0.220 0.000 1.067 145 Q CA -1.019 54.850 55.803 0.111 0.000 0.809 145 Q CB 2.339 31.106 28.738 0.049 0.000 1.418 145 Q HN 0.666 nan 8.270 nan 0.000 0.411 146 Y N 1.319 121.747 120.300 0.214 0.000 2.307 146 Y HA 0.275 4.834 4.550 0.016 0.000 0.324 146 Y C 0.472 176.450 175.900 0.130 0.000 1.238 146 Y CA 0.302 58.528 58.100 0.210 0.000 1.280 146 Y CB 1.350 39.934 38.460 0.206 0.000 1.248 146 Y HN 0.799 nan 8.280 nan 0.000 0.508 147 N N 0.022 118.940 118.700 0.363 0.000 2.211 147 N HA 0.083 4.832 4.740 0.015 0.000 0.216 147 N C -0.403 175.246 175.510 0.232 0.000 1.240 147 N CA 0.424 53.613 53.050 0.231 0.000 0.895 147 N CB 0.649 39.232 38.487 0.161 0.000 1.102 147 N HN 0.371 nan 8.380 nan 0.000 0.498 148 V N -1.817 118.300 119.914 0.337 0.000 3.485 148 V HA 0.563 4.692 4.120 0.015 0.000 0.293 148 V C 0.218 176.408 176.094 0.161 0.000 1.253 148 V CA -1.001 61.456 62.300 0.261 0.000 0.991 148 V CB 0.712 32.751 31.823 0.359 0.000 1.252 148 V HN -0.165 nan 8.190 nan 0.000 0.473 149 L N 2.295 123.557 121.223 0.066 0.000 2.278 149 L HA 0.455 4.804 4.340 0.015 0.000 0.287 149 L C -2.394 174.371 176.870 -0.176 0.000 1.072 149 L CA -1.417 53.379 54.840 -0.073 0.000 0.819 149 L CB 1.078 43.066 42.059 -0.117 0.000 1.176 149 L HN 0.486 nan 8.230 nan 0.000 0.435 150 P HA 0.113 nan 4.420 nan 0.000 0.279 150 P C -0.848 176.375 177.300 -0.127 0.000 1.239 150 P CA -0.630 62.157 63.100 -0.523 0.000 0.789 150 P CB 0.567 31.714 31.700 -0.921 0.000 0.933 151 Q N 1.399 121.200 119.800 0.002 0.000 2.364 151 Q HA 0.305 4.655 4.340 0.015 0.000 0.267 151 Q C 1.504 177.660 176.000 0.260 0.000 0.999 151 Q CA 0.992 56.831 55.803 0.059 0.000 0.886 151 Q CB -0.297 28.455 28.738 0.024 0.000 1.243 151 Q HN 0.867 nan 8.270 nan 0.000 0.415 152 G N 1.223 110.130 108.800 0.179 0.000 2.179 152 G HA2 -0.263 3.706 3.960 0.015 0.000 0.257 152 G HA3 -0.263 3.706 3.960 0.015 0.000 0.257 152 G C -0.545 174.531 174.900 0.293 0.000 1.010 152 G CA 0.477 45.721 45.100 0.241 0.000 0.736 152 G HN 0.577 nan 8.290 nan 0.000 0.513 153 W N 0.520 121.740 121.300 -0.135 0.000 2.496 153 W HA 0.640 5.309 4.660 0.016 0.000 0.327 153 W C 1.199 177.600 176.519 -0.196 0.000 1.086 153 W CA -1.138 55.994 57.345 -0.355 0.000 1.222 153 W CB 0.899 29.957 29.460 -0.670 0.000 1.304 153 W HN 0.039 nan 8.180 nan 0.000 0.547 154 K N 2.305 122.151 120.400 -0.922 0.000 2.077 154 K HA -0.200 4.129 4.320 0.015 0.000 0.213 154 K C 1.655 177.602 176.600 -1.089 0.000 1.051 154 K CA 2.292 58.069 56.287 -0.850 0.000 0.929 154 K CB -0.648 31.455 32.500 -0.662 0.000 0.715 154 K HN 0.747 nan 8.250 nan 0.000 0.451 155 G N -1.011 106.572 108.800 -2.029 0.000 3.042 155 G HA2 -0.032 3.937 3.960 0.015 0.000 0.212 155 G HA3 -0.032 3.937 3.960 0.015 0.000 0.212 155 G C 1.127 175.427 174.900 -1.001 0.000 1.166 155 G CA 0.173 44.122 45.100 -1.918 0.000 0.767 155 G HN 0.240 nan 8.290 nan 0.000 0.546 156 S N 1.826 117.201 115.700 -0.541 0.000 2.348 156 S HA -0.073 4.407 4.470 0.015 0.000 0.221 156 S C 0.016 174.273 174.600 -0.571 0.000 1.033 156 S CA 1.308 59.269 58.200 -0.399 0.000 1.010 156 S CB -0.775 62.347 63.200 -0.130 0.000 0.891 156 S HN 0.264 nan 8.310 nan 0.000 0.442 157 P HA -0.044 nan 4.420 nan 0.000 0.217 157 P C 1.206 178.384 177.300 -0.203 0.000 1.148 157 P CA 1.446 64.432 63.100 -0.190 0.000 0.828 157 P CB -0.053 31.589 31.700 -0.097 0.000 0.783 158 A N -1.443 121.177 122.820 -0.333 0.000 1.975 158 A HA -0.017 4.312 4.320 0.015 0.000 0.215 158 A C 2.093 179.521 177.584 -0.259 0.000 1.170 158 A CA 0.798 52.671 52.037 -0.275 0.000 0.656 158 A CB -1.231 17.582 19.000 -0.311 0.000 0.821 158 A HN 0.098 nan 8.150 nan 0.000 0.449 159 I N -1.576 118.786 120.570 -0.346 0.000 2.500 159 I HA -0.138 4.041 4.170 0.015 0.000 0.252 159 I C 2.262 178.263 176.117 -0.193 0.000 1.142 159 I CA 1.029 62.189 61.300 -0.234 0.000 1.451 159 I CB -0.232 37.643 38.000 -0.207 0.000 1.093 159 I HN 0.469 nan 8.210 nan 0.000 0.430 160 F N 1.805 121.516 119.950 -0.398 0.000 2.075 160 F HA -0.288 4.248 4.527 0.015 0.000 0.297 160 F C 2.642 178.299 175.800 -0.238 0.000 1.113 160 F CA 2.070 59.847 58.000 -0.371 0.000 1.218 160 F CB -0.521 38.113 39.000 -0.610 0.000 0.984 160 F HN -0.021 nan 8.300 nan 0.000 0.472 161 Q N 0.123 119.744 119.800 -0.299 0.000 2.096 161 Q HA -0.247 4.102 4.340 0.015 0.000 0.204 161 Q C 2.459 178.260 176.000 -0.331 0.000 0.982 161 Q CA 2.555 58.149 55.803 -0.350 0.000 0.850 161 Q CB -0.468 28.198 28.738 -0.119 0.000 0.901 161 Q HN 0.532 nan 8.270 nan 0.000 0.422 162 S N -0.839 114.723 115.700 -0.230 0.000 2.356 162 S HA -0.149 4.330 4.470 0.015 0.000 0.223 162 S C 2.025 176.487 174.600 -0.230 0.000 1.032 162 S CA 1.616 59.712 58.200 -0.174 0.000 1.005 162 S CB -0.451 62.686 63.200 -0.106 0.000 0.867 162 S HN 0.500 nan 8.310 nan 0.000 0.449 163 S N 1.373 116.905 115.700 -0.279 0.000 2.382 163 S HA -0.082 4.397 4.470 0.015 0.000 0.228 163 S C 1.829 176.193 174.600 -0.394 0.000 1.027 163 S CA 1.649 59.673 58.200 -0.293 0.000 0.991 163 S CB -0.529 62.517 63.200 -0.256 0.000 0.823 163 S HN 0.621 nan 8.310 nan 0.000 0.469 164 M N 2.017 121.290 119.600 -0.545 0.000 2.117 164 M HA -0.074 4.416 4.480 0.015 0.000 0.262 164 M C 1.980 178.057 176.300 -0.371 0.000 1.065 164 M CA 1.674 56.640 55.300 -0.556 0.000 1.114 164 M CB -1.310 30.809 32.600 -0.802 0.000 1.361 164 M HN 0.143 nan 8.290 nan 0.000 0.408 165 T N 0.667 115.036 114.554 -0.308 0.000 2.788 165 T HA -0.141 4.218 4.350 0.015 0.000 0.268 165 T C 1.808 176.403 174.700 -0.175 0.000 1.044 165 T CA 1.550 63.528 62.100 -0.203 0.000 1.139 165 T CB -0.171 68.604 68.868 -0.156 0.000 0.867 165 T HN 0.446 nan 8.240 nan 0.000 0.454 166 K N 0.485 120.762 120.400 -0.206 0.000 2.026 166 K HA 0.024 4.354 4.320 0.015 0.000 0.208 166 K C 2.235 178.706 176.600 -0.216 0.000 1.048 166 K CA 1.156 57.336 56.287 -0.179 0.000 0.929 166 K CB -0.325 32.068 32.500 -0.179 0.000 0.713 166 K HN 0.319 nan 8.250 nan 0.000 0.439 167 I N 0.943 121.286 120.570 -0.378 0.000 2.163 167 I HA -0.289 3.890 4.170 0.015 0.000 0.243 167 I C 1.988 178.064 176.117 -0.069 0.000 1.085 167 I CA 0.902 61.892 61.300 -0.516 0.000 1.347 167 I CB -0.193 37.342 38.000 -0.776 0.000 1.044 167 I HN 0.077 nan 8.210 nan 0.000 0.408 168 L N 0.610 121.766 121.223 -0.112 0.000 2.362 168 L HA -0.168 4.181 4.340 0.015 0.000 0.219 168 L C 2.298 179.168 176.870 0.001 0.000 1.134 168 L CA 1.443 56.242 54.840 -0.069 0.000 0.807 168 L CB -1.083 40.898 42.059 -0.131 0.000 0.927 168 L HN 0.286 nan 8.230 nan 0.000 0.447 169 E N 0.213 120.418 120.200 0.009 0.000 2.033 169 E HA -0.217 4.143 4.350 0.015 0.000 0.199 169 E C -0.544 176.102 176.600 0.076 0.000 1.011 169 E CA 1.895 58.316 56.400 0.035 0.000 0.815 169 E CB -0.600 29.109 29.700 0.014 0.000 0.755 169 E HN 0.321 nan 8.360 nan 0.000 0.451 170 P HA -0.192 nan 4.420 nan 0.000 0.215 170 P C 1.439 178.784 177.300 0.075 0.000 1.153 170 P CA 1.178 64.355 63.100 0.129 0.000 0.853 170 P CB -0.302 31.542 31.700 0.239 0.000 0.788 171 F N 1.613 121.479 119.950 -0.141 0.000 2.126 171 F HA -0.158 4.378 4.527 0.015 0.000 0.299 171 F C 2.497 178.225 175.800 -0.118 0.000 1.096 171 F CA 1.582 59.442 58.000 -0.232 0.000 1.255 171 F CB -0.526 38.177 39.000 -0.494 0.000 0.997 171 F HN -0.262 nan 8.300 nan 0.000 0.479 172 R N -0.259 120.361 120.500 0.201 0.000 2.092 172 R HA -0.134 4.215 4.340 0.015 0.000 0.231 172 R C 2.100 178.417 176.300 0.027 0.000 1.119 172 R CA 1.333 57.511 56.100 0.130 0.000 0.970 172 R CB -0.238 30.115 30.300 0.089 0.000 0.864 172 R HN 0.118 nan 8.270 nan 0.000 0.440 173 K N 0.468 120.874 120.400 0.011 0.000 2.025 173 K HA -0.078 4.251 4.320 0.015 0.000 0.207 173 K C 2.137 178.708 176.600 -0.049 0.000 1.049 173 K CA 1.247 57.530 56.287 -0.008 0.000 0.933 173 K CB -0.018 32.487 32.500 0.009 0.000 0.714 173 K HN 0.062 nan 8.250 nan 0.000 0.438 174 Q N 0.243 119.986 119.800 -0.095 0.000 2.291 174 Q HA -0.008 4.341 4.340 0.015 0.000 0.205 174 Q C -0.014 175.858 176.000 -0.214 0.000 0.970 174 Q CA 0.812 56.522 55.803 -0.156 0.000 0.876 174 Q CB 0.139 28.748 28.738 -0.216 0.000 0.935 174 Q HN 0.257 nan 8.270 nan 0.000 0.455 175 N N 0.550 119.109 118.700 -0.236 0.000 2.723 175 N HA 0.125 4.874 4.740 0.015 0.000 0.290 175 N C -2.098 173.381 175.510 -0.052 0.000 1.882 175 N CA -0.944 51.986 53.050 -0.200 0.000 0.851 175 N CB 1.288 39.541 38.487 -0.389 0.000 1.234 175 N HN 0.058 nan 8.380 nan 0.000 0.491 176 P HA -0.128 nan 4.420 nan 0.000 0.226 176 P C 0.281 177.592 177.300 0.017 0.000 1.146 176 P CA 1.054 64.155 63.100 0.002 0.000 0.773 176 P CB 0.424 32.121 31.700 -0.005 0.000 0.772 177 D N 0.883 121.293 120.400 0.015 0.000 2.103 177 D HA -0.088 4.561 4.640 0.015 0.000 0.199 177 D C 1.230 177.564 176.300 0.056 0.000 0.978 177 D CA 0.459 54.477 54.000 0.031 0.000 0.829 177 D CB -1.386 39.430 40.800 0.027 0.000 0.981 177 D HN 0.222 nan 8.370 nan 0.000 0.464 178 I N 1.003 121.620 120.570 0.079 0.000 2.692 178 I HA 0.070 4.249 4.170 0.015 0.000 0.284 178 I C -0.228 175.951 176.117 0.102 0.000 1.159 178 I CA -0.332 61.038 61.300 0.116 0.000 1.423 178 I CB 1.070 39.176 38.000 0.177 0.000 1.380 178 I HN -0.175 nan 8.210 nan 0.000 0.580 179 V N 7.511 127.480 119.914 0.093 0.000 2.448 179 V HA 0.459 4.588 4.120 0.015 0.000 0.295 179 V C -0.043 176.099 176.094 0.080 0.000 1.025 179 V CA -0.456 61.886 62.300 0.072 0.000 0.859 179 V CB 1.499 33.347 31.823 0.042 0.000 0.988 179 V HN 0.434 nan 8.190 nan 0.000 0.431 180 I N 5.220 125.833 120.570 0.072 0.000 2.436 180 I HA 0.458 4.637 4.170 0.015 0.000 0.289 180 I C -1.288 174.881 176.117 0.088 0.000 1.010 180 I CA -0.785 60.550 61.300 0.058 0.000 1.098 180 I CB 1.764 39.759 38.000 -0.008 0.000 1.266 180 I HN 0.625 nan 8.210 nan 0.000 0.434 181 Y N 5.980 126.284 120.300 0.007 0.000 2.331 181 Y HA 0.366 4.926 4.550 0.016 0.000 0.334 181 Y C -0.607 175.343 175.900 0.083 0.000 0.960 181 Y CA -0.573 57.524 58.100 -0.005 0.000 1.130 181 Y CB 1.392 39.779 38.460 -0.121 0.000 1.164 181 Y HN 0.478 nan 8.280 nan 0.000 0.458 182 Q N 5.874 125.280 119.800 -0.657 0.000 2.296 182 Q HA 0.181 4.530 4.340 0.015 0.000 0.257 182 Q C -1.981 173.700 176.000 -0.532 0.000 0.942 182 Q CA -0.469 55.084 55.803 -0.416 0.000 0.939 182 Q CB 1.226 29.799 28.738 -0.275 0.000 1.198 182 Q HN 0.864 nan 8.270 nan 0.000 0.429 183 Y N 5.908 126.059 120.300 -0.250 0.000 2.400 183 Y HA 0.205 4.765 4.550 0.016 0.000 0.335 183 Y C 0.271 176.250 175.900 0.133 0.000 1.066 183 Y CA -0.151 57.940 58.100 -0.015 0.000 1.285 183 Y CB 0.343 38.971 38.460 0.280 0.000 1.103 183 Y HN 0.955 nan 8.280 nan 0.000 0.490 184 M N 1.309 120.755 119.600 -0.256 0.000 7.319 184 M HA -0.419 4.070 4.480 0.015 0.000 0.293 184 M C 0.273 176.588 176.300 0.025 0.000 0.480 184 M CA 2.384 57.578 55.300 -0.177 0.000 1.311 184 M CB -0.919 31.460 32.600 -0.367 0.000 0.421 184 M HN 0.597 nan 8.290 nan 0.000 0.551 185 D N 0.458 120.853 120.400 -0.008 0.000 2.333 185 D HA 0.114 4.763 4.640 0.015 0.000 0.208 185 D C -0.207 176.133 176.300 0.066 0.000 0.984 185 D CA 0.713 54.714 54.000 0.003 0.000 0.873 185 D CB -0.096 40.667 40.800 -0.061 0.000 0.935 185 D HN 0.342 nan 8.370 nan 0.000 0.521 186 D N 0.190 120.655 120.400 0.107 0.000 2.312 186 D HA 0.348 4.998 4.640 0.015 0.000 0.248 186 D C 0.192 176.494 176.300 0.003 0.000 1.086 186 D CA -0.193 53.825 54.000 0.029 0.000 0.948 186 D CB 1.777 42.581 40.800 0.007 0.000 1.162 186 D HN -0.073 nan 8.370 nan 0.000 0.446 187 L N 1.816 122.942 121.223 -0.161 0.000 2.446 187 L HA 0.254 4.603 4.340 0.015 0.000 0.268 187 L C -1.256 175.476 176.870 -0.229 0.000 0.975 187 L CA -0.826 53.951 54.840 -0.105 0.000 0.848 187 L CB 0.998 43.010 42.059 -0.078 0.000 1.225 187 L HN 0.253 nan 8.230 nan 0.000 0.410 188 Y N 2.889 123.141 120.300 -0.079 0.000 2.350 188 Y HA 0.458 5.017 4.550 0.016 0.000 0.340 188 Y C 0.162 176.035 175.900 -0.044 0.000 1.006 188 Y CA -0.674 57.353 58.100 -0.121 0.000 1.166 188 Y CB 1.530 39.886 38.460 -0.174 0.000 1.168 188 Y HN 0.133 nan 8.280 nan 0.000 0.502 189 V N 3.217 123.187 119.914 0.094 0.000 2.443 189 V HA 0.840 4.969 4.120 0.015 0.000 0.293 189 V C 0.159 176.371 176.094 0.197 0.000 1.021 189 V CA -0.753 61.613 62.300 0.109 0.000 0.848 189 V CB 1.382 33.235 31.823 0.050 0.000 0.998 189 V HN 0.919 nan 8.190 nan 0.000 0.424 190 G N 2.677 111.584 108.800 0.178 0.000 2.605 190 G HA2 0.889 4.858 3.960 0.015 0.000 0.296 190 G HA3 0.889 4.858 3.960 0.015 0.000 0.296 190 G C -0.744 174.267 174.900 0.185 0.000 1.304 190 G CA -0.127 45.087 45.100 0.190 0.000 0.941 190 G HN 1.025 nan 8.290 nan 0.000 0.475 191 S N -1.057 114.752 115.700 0.182 0.000 2.672 191 S HA 0.527 5.006 4.470 0.015 0.000 0.271 191 S C -1.168 173.496 174.600 0.107 0.000 1.171 191 S CA -0.738 57.560 58.200 0.163 0.000 0.817 191 S CB 2.064 65.412 63.200 0.247 0.000 1.150 191 S HN 0.301 nan 8.310 nan 0.000 0.478 192 D N 0.540 120.995 120.400 0.091 0.000 2.424 192 D HA 0.366 5.015 4.640 0.015 0.000 0.220 192 D C 0.156 176.498 176.300 0.070 0.000 1.150 192 D CA -0.037 54.002 54.000 0.064 0.000 0.831 192 D CB 0.029 40.856 40.800 0.046 0.000 0.981 192 D HN 0.402 nan 8.370 nan 0.000 0.500 193 L N 0.668 121.956 121.223 0.108 0.000 2.466 193 L HA 0.153 4.503 4.340 0.015 0.000 0.257 193 L C 1.111 178.042 176.870 0.102 0.000 1.189 193 L CA -0.274 54.631 54.840 0.108 0.000 0.813 193 L CB 0.709 42.856 42.059 0.147 0.000 1.118 193 L HN -0.077 nan 8.230 nan 0.000 0.471 194 E N 0.994 121.244 120.200 0.084 0.000 2.354 194 E HA 0.056 4.416 4.350 0.015 0.000 0.269 194 E C 0.897 177.557 176.600 0.101 0.000 1.036 194 E CA -0.423 56.019 56.400 0.070 0.000 0.876 194 E CB 1.229 30.960 29.700 0.051 0.000 1.009 194 E HN 0.437 nan 8.360 nan 0.000 0.416 195 I N 4.135 124.757 120.570 0.085 0.000 2.181 195 I HA -0.382 3.797 4.170 0.015 0.000 0.240 195 I C 2.214 178.410 176.117 0.132 0.000 1.006 195 I CA 2.361 63.724 61.300 0.106 0.000 1.284 195 I CB -1.175 36.864 38.000 0.065 0.000 0.990 195 I HN 0.716 nan 8.210 nan 0.000 0.408 196 G N -0.756 108.097 108.800 0.089 0.000 2.421 196 G HA2 -0.224 3.746 3.960 0.015 0.000 0.216 196 G HA3 -0.224 3.746 3.960 0.015 0.000 0.216 196 G C 1.621 176.567 174.900 0.076 0.000 1.171 196 G CA 0.536 45.681 45.100 0.074 0.000 0.775 196 G HN 0.369 nan 8.290 nan 0.000 0.543 197 Q N -0.036 119.811 119.800 0.079 0.000 2.020 197 Q HA -0.141 4.208 4.340 0.015 0.000 0.202 197 Q C 2.217 178.261 176.000 0.074 0.000 0.982 197 Q CA 1.939 57.782 55.803 0.067 0.000 0.838 197 Q CB -0.633 28.144 28.738 0.065 0.000 0.899 197 Q HN 0.754 nan 8.270 nan 0.000 0.423 198 H N 0.618 119.719 119.070 0.052 0.000 2.265 198 H HA -0.108 4.457 4.556 0.016 0.000 0.295 198 H C 2.095 177.465 175.328 0.070 0.000 1.084 198 H CA 2.417 58.503 56.048 0.064 0.000 1.261 198 H CB -0.055 29.745 29.762 0.063 0.000 1.360 198 H HN 0.053 nan 8.280 nan 0.000 0.487 199 R N -0.396 120.159 120.500 0.092 0.000 2.159 199 R HA -0.127 4.222 4.340 0.015 0.000 0.237 199 R C 1.728 178.025 176.300 -0.005 0.000 1.131 199 R CA 1.747 57.876 56.100 0.048 0.000 0.982 199 R CB -0.241 30.125 30.300 0.110 0.000 0.868 199 R HN 0.455 nan 8.270 nan 0.000 0.453 200 T N 1.041 115.597 114.554 0.004 0.000 2.770 200 T HA -0.050 4.309 4.350 0.015 0.000 0.263 200 T C 1.610 176.316 174.700 0.011 0.000 1.039 200 T CA 0.934 63.044 62.100 0.015 0.000 1.142 200 T CB 0.006 68.888 68.868 0.024 0.000 0.868 200 T HN 0.163 nan 8.240 nan 0.000 0.435 201 K N 1.299 121.689 120.400 -0.017 0.000 2.103 201 K HA 0.012 4.341 4.320 0.015 0.000 0.207 201 K C 2.168 178.813 176.600 0.075 0.000 1.048 201 K CA 0.776 57.089 56.287 0.044 0.000 0.930 201 K CB -0.720 31.796 32.500 0.026 0.000 0.716 201 K HN 0.321 nan 8.250 nan 0.000 0.444 202 I N 1.126 121.658 120.570 -0.064 0.000 2.163 202 I HA -0.234 3.945 4.170 0.015 0.000 0.243 202 I C 2.053 178.177 176.117 0.012 0.000 1.085 202 I CA 1.397 62.662 61.300 -0.057 0.000 1.347 202 I CB -0.763 37.184 38.000 -0.089 0.000 1.044 202 I HN 0.161 nan 8.210 nan 0.000 0.408 203 E N 0.793 121.013 120.200 0.034 0.000 2.204 203 E HA -0.165 4.195 4.350 0.015 0.000 0.194 203 E C 2.098 178.755 176.600 0.095 0.000 0.989 203 E CA 0.805 57.239 56.400 0.057 0.000 0.824 203 E CB -0.002 29.729 29.700 0.052 0.000 0.756 203 E HN 0.431 nan 8.360 nan 0.000 0.477 204 E N 0.028 120.311 120.200 0.138 0.000 2.072 204 E HA -0.164 4.195 4.350 0.015 0.000 0.191 204 E C 2.112 178.911 176.600 0.332 0.000 0.985 204 E CA 0.613 57.150 56.400 0.228 0.000 0.801 204 E CB -0.157 29.697 29.700 0.256 0.000 0.750 204 E HN 0.284 nan 8.360 nan 0.000 0.452 205 L N 1.076 122.444 121.223 0.242 0.000 1.994 205 L HA -0.204 4.145 4.340 0.015 0.000 0.208 205 L C 2.479 179.352 176.870 0.005 0.000 1.071 205 L CA 1.501 56.257 54.840 -0.140 0.000 0.745 205 L CB -0.206 41.583 42.059 -0.449 0.000 0.892 205 L HN 0.087 nan 8.230 nan 0.000 0.431 206 R N -0.758 119.758 120.500 0.027 0.000 2.170 206 R HA -0.247 4.102 4.340 0.015 0.000 0.242 206 R C 2.160 178.519 176.300 0.100 0.000 1.145 206 R CA 1.419 57.552 56.100 0.054 0.000 0.984 206 R CB -0.208 30.120 30.300 0.048 0.000 0.869 206 R HN 0.420 nan 8.270 nan 0.000 0.455 207 Q N -0.440 119.438 119.800 0.130 0.000 1.990 207 Q HA -0.165 4.185 4.340 0.015 0.000 0.200 207 Q C 1.883 177.985 176.000 0.171 0.000 0.980 207 Q CA 1.841 57.724 55.803 0.133 0.000 0.832 207 Q CB -0.384 28.438 28.738 0.141 0.000 0.897 207 Q HN 0.437 nan 8.270 nan 0.000 0.427 208 H N -0.435 118.728 119.070 0.155 0.000 2.357 208 H HA -0.130 4.436 4.556 0.016 0.000 0.296 208 H C 1.556 177.089 175.328 0.343 0.000 1.108 208 H CA 1.972 58.165 56.048 0.241 0.000 1.273 208 H CB -0.106 29.844 29.762 0.313 0.000 1.367 208 H HN 0.203 nan 8.280 nan 0.000 0.498 209 L N -0.538 120.889 121.223 0.340 0.000 2.217 209 L HA -0.087 4.262 4.340 0.015 0.000 0.211 209 L C 2.397 179.432 176.870 0.274 0.000 1.107 209 L CA 0.581 55.604 54.840 0.305 0.000 0.783 209 L CB -0.216 41.937 42.059 0.156 0.000 0.919 209 L HN 0.298 nan 8.230 nan 0.000 0.442 210 L N -0.520 120.805 121.223 0.170 0.000 2.313 210 L HA -0.044 4.305 4.340 0.015 0.000 0.214 210 L C 2.740 179.641 176.870 0.051 0.000 1.119 210 L CA 0.720 55.625 54.840 0.108 0.000 0.809 210 L CB -0.233 41.867 42.059 0.069 0.000 0.933 210 L HN 0.114 nan 8.230 nan 0.000 0.449 211 R N -0.744 119.735 120.500 -0.035 0.000 2.249 211 R HA -0.183 4.166 4.340 0.015 0.000 0.230 211 R C 0.305 176.377 176.300 -0.380 0.000 1.121 211 R CA 1.376 57.297 56.100 -0.299 0.000 0.997 211 R CB -0.107 29.861 30.300 -0.553 0.000 0.867 211 R HN 0.457 nan 8.270 nan 0.000 0.465 212 W N -1.232 120.034 121.300 -0.056 0.000 2.599 212 W HA 0.385 5.055 4.660 0.016 0.000 0.396 212 W C 0.915 177.442 176.519 0.013 0.000 0.944 212 W CA 0.018 57.346 57.345 -0.028 0.000 2.042 212 W CB 0.007 29.442 29.460 -0.042 0.000 1.184 212 W HN 0.083 nan 8.180 nan 0.000 0.604 213 G N 0.740 109.658 108.800 0.196 0.000 2.159 213 G HA2 -0.312 3.657 3.960 0.015 0.000 0.256 213 G HA3 -0.312 3.657 3.960 0.015 0.000 0.256 213 G C -0.048 174.946 174.900 0.156 0.000 0.977 213 G CA -0.196 44.996 45.100 0.152 0.000 0.652 213 G HN 0.206 nan 8.290 nan 0.000 0.531 214 L N 1.971 123.299 121.223 0.175 0.000 2.331 214 L HA 0.554 4.904 4.340 0.015 0.000 0.278 214 L C 1.193 178.133 176.870 0.116 0.000 1.106 214 L CA 0.058 54.989 54.840 0.153 0.000 0.824 214 L CB 1.314 43.468 42.059 0.157 0.000 1.142 214 L HN 0.334 nan 8.230 nan 0.000 0.443 215 T N -0.761 113.854 114.554 0.101 0.000 2.875 215 T HA 0.745 5.104 4.350 0.015 0.000 0.284 215 T C -0.115 174.619 174.700 0.057 0.000 0.995 215 T CA -0.704 61.437 62.100 0.068 0.000 1.060 215 T CB 1.505 70.406 68.868 0.054 0.000 0.967 215 T HN 0.645 nan 8.240 nan 0.000 0.476 216 T N 0.604 115.182 114.554 0.040 0.000 2.864 216 T HA 0.723 5.082 4.350 0.015 0.000 0.299 216 T C -3.117 171.596 174.700 0.022 0.000 1.166 216 T CA -1.460 60.660 62.100 0.032 0.000 1.007 216 T CB 1.618 70.506 68.868 0.033 0.000 1.219 216 T HN 0.628 nan 8.240 nan 0.000 0.506 217 P HA 0.473 nan 4.420 nan 0.000 0.298 217 P C -1.455 175.911 177.300 0.109 0.000 1.314 217 P CA -0.505 62.625 63.100 0.050 0.000 0.854 217 P CB 0.983 32.732 31.700 0.081 0.000 1.019 218 D N 1.634 122.132 120.400 0.163 0.000 2.312 218 D HA 0.148 4.797 4.640 0.015 0.000 0.248 218 D C 1.180 177.606 176.300 0.209 0.000 1.086 218 D CA -0.638 53.464 54.000 0.171 0.000 0.948 218 D CB 0.685 41.568 40.800 0.139 0.000 1.162 218 D HN 0.041 nan 8.370 nan 0.000 0.446 219 K N 0.880 121.351 120.400 0.117 0.000 2.298 219 K HA -0.368 3.961 4.320 0.015 0.000 0.206 219 K C 1.482 178.083 176.600 0.001 0.000 0.807 219 K CA 2.707 59.034 56.287 0.067 0.000 1.023 219 K CB -0.461 32.070 32.500 0.053 0.000 1.086 219 K HN 0.581 nan 8.250 nan 0.000 0.566 220 K N -1.293 119.041 120.400 -0.110 0.000 2.211 220 K HA -0.161 4.169 4.320 0.015 0.000 0.204 220 K C 1.683 178.035 176.600 -0.414 0.000 1.047 220 K CA 1.850 57.952 56.287 -0.308 0.000 0.935 220 K CB -0.283 31.940 32.500 -0.462 0.000 0.728 220 K HN 0.552 nan 8.250 nan 0.000 0.452 221 H N -0.364 118.727 119.070 0.036 0.000 2.586 221 H HA 0.168 4.733 4.556 0.015 0.000 0.273 221 H C 0.128 175.481 175.328 0.042 0.000 0.997 221 H CA -0.244 55.825 56.048 0.035 0.000 1.177 221 H CB 0.219 29.998 29.762 0.029 0.000 1.471 221 H HN 0.091 nan 8.280 nan 0.000 0.538 222 Q N 1.078 120.946 119.800 0.113 0.000 2.317 222 Q HA 0.281 4.630 4.340 0.015 0.000 0.229 222 Q C -0.236 175.825 176.000 0.102 0.000 0.984 222 Q CA -0.320 55.547 55.803 0.107 0.000 0.911 222 Q CB 1.221 30.022 28.738 0.105 0.000 1.217 222 Q HN 0.283 nan 8.270 nan 0.000 0.501 223 K N 1.392 121.876 120.400 0.139 0.000 2.123 223 K HA 0.327 4.656 4.320 0.015 0.000 0.259 223 K C -0.705 176.035 176.600 0.234 0.000 0.960 223 K CA -0.689 55.704 56.287 0.177 0.000 0.872 223 K CB 1.190 33.823 32.500 0.223 0.000 1.079 223 K HN 0.419 nan 8.250 nan 0.000 0.440 224 E N 2.312 122.556 120.200 0.073 0.000 2.244 224 E HA 0.354 4.713 4.350 0.015 0.000 0.266 224 E C -2.450 173.810 176.600 -0.566 0.000 0.914 224 E CA -2.241 54.095 56.400 -0.107 0.000 0.794 224 E CB 1.139 30.796 29.700 -0.072 0.000 1.210 224 E HN 0.379 nan 8.360 nan 0.000 0.414 225 P HA 0.156 nan 4.420 nan 0.000 0.272 225 P C -2.204 174.775 177.300 -0.536 0.000 1.223 225 P CA -0.970 61.471 63.100 -1.099 0.000 0.784 225 P CB -0.453 30.866 31.700 -0.636 0.000 0.923 226 P HA 0.204 nan 4.420 nan 0.000 0.272 226 P C -1.017 176.001 177.300 -0.470 0.000 1.223 226 P CA 0.183 62.887 63.100 -0.659 0.000 0.784 226 P CB 0.320 31.652 31.700 -0.613 0.000 0.923 227 F N 0.650 120.612 119.950 0.020 0.000 2.469 227 F HA 0.384 4.920 4.527 0.015 0.000 0.332 227 F C 0.500 176.422 175.800 0.204 0.000 1.103 227 F CA -0.797 57.294 58.000 0.152 0.000 0.979 227 F CB 1.244 40.395 39.000 0.252 0.000 1.137 227 F HN 0.022 nan 8.300 nan 0.000 0.463 228 L N 3.355 124.824 121.223 0.410 0.000 2.272 228 L HA 0.304 4.653 4.340 0.015 0.000 0.284 228 L C -1.263 175.859 176.870 0.420 0.000 1.045 228 L CA -0.208 54.840 54.840 0.347 0.000 0.842 228 L CB 0.588 42.782 42.059 0.227 0.000 1.224 228 L HN 0.686 nan 8.230 nan 0.000 0.430 229 W N 6.298 127.727 121.300 0.216 0.000 2.781 229 W HA 0.485 5.154 4.660 0.015 0.000 0.333 229 W C -0.067 176.563 176.519 0.185 0.000 1.047 229 W CA -1.320 56.105 57.345 0.134 0.000 1.236 229 W CB 1.348 30.814 29.460 0.011 0.000 1.394 229 W HN 0.423 nan 8.180 nan 0.000 0.466 230 M N 6.438 125.680 119.600 -0.598 0.000 2.303 230 M HA -0.141 4.348 4.480 0.015 0.000 0.189 230 M C 1.184 177.267 176.300 -0.361 0.000 0.688 230 M CA 1.983 56.887 55.300 -0.659 0.000 0.479 230 M CB -0.975 30.856 32.600 -1.283 0.000 1.094 230 M HN 1.453 nan 8.290 nan 0.000 0.907 231 G N -1.644 107.005 108.800 -0.252 0.000 2.189 231 G HA2 -0.327 3.642 3.960 0.015 0.000 0.267 231 G HA3 -0.327 3.642 3.960 0.015 0.000 0.267 231 G C -0.139 174.772 174.900 0.018 0.000 0.975 231 G CA 0.591 45.556 45.100 -0.225 0.000 0.644 231 G HN 0.707 nan 8.290 nan 0.000 0.537 232 Y N -0.338 120.168 120.300 0.342 0.000 2.631 232 Y HA 0.737 5.296 4.550 0.015 0.000 0.328 232 Y C 0.589 176.705 175.900 0.359 0.000 1.118 232 Y CA -1.167 57.180 58.100 0.412 0.000 1.206 232 Y CB 1.241 39.955 38.460 0.423 0.000 1.337 232 Y HN 0.085 nan 8.280 nan 0.000 0.515 233 E N 1.552 122.100 120.200 0.579 0.000 2.244 233 E HA 0.458 4.818 4.350 0.015 0.000 0.260 233 E C -1.975 174.868 176.600 0.406 0.000 0.884 233 E CA -0.412 56.221 56.400 0.389 0.000 0.777 233 E CB 0.886 30.764 29.700 0.297 0.000 1.197 233 E HN 0.549 nan 8.360 nan 0.000 0.416 234 L N 5.092 126.511 121.223 0.327 0.000 2.298 234 L HA 0.476 4.825 4.340 0.015 0.000 0.284 234 L C 0.010 176.982 176.870 0.170 0.000 1.013 234 L CA -0.751 54.299 54.840 0.351 0.000 0.824 234 L CB 1.013 43.294 42.059 0.371 0.000 1.221 234 L HN 0.447 nan 8.230 nan 0.000 0.418 235 H N 2.796 122.031 119.070 0.276 0.000 2.567 235 H HA 0.251 4.817 4.556 0.015 0.000 0.345 235 H C -1.743 173.762 175.328 0.295 0.000 1.169 235 H CA -1.744 54.407 56.048 0.172 0.000 1.227 235 H CB 2.225 32.017 29.762 0.051 0.000 1.607 235 H HN 0.274 nan 8.280 nan 0.000 0.534 236 P HA -0.161 nan 4.420 nan 0.000 0.217 236 P C 0.779 178.304 177.300 0.376 0.000 1.148 236 P CA 1.636 64.900 63.100 0.273 0.000 0.828 236 P CB 0.312 32.106 31.700 0.156 0.000 0.783 237 D N -2.730 117.882 120.400 0.353 0.000 2.500 237 D HA 0.038 4.687 4.640 0.015 0.000 0.217 237 D C 0.423 176.792 176.300 0.115 0.000 1.159 237 D CA 0.189 54.372 54.000 0.305 0.000 0.828 237 D CB 0.361 41.239 40.800 0.129 0.000 1.039 237 D HN 0.183 nan 8.370 nan 0.000 0.512 238 K N 0.036 120.440 120.400 0.007 0.000 2.575 238 K HA 0.346 4.675 4.320 0.015 0.000 0.279 238 K C -1.408 175.105 176.600 -0.145 0.000 0.969 238 K CA -0.746 55.345 56.287 -0.327 0.000 0.868 238 K CB 1.813 34.022 32.500 -0.485 0.000 1.457 238 K HN 0.124 nan 8.250 nan 0.000 0.426 239 W N 0.531 121.645 121.300 -0.310 0.000 2.975 239 W HA 0.759 5.428 4.660 0.015 0.000 0.342 239 W C -1.565 174.997 176.519 0.071 0.000 1.168 239 W CA -0.974 56.356 57.345 -0.026 0.000 1.141 239 W CB 1.453 30.891 29.460 -0.037 0.000 1.445 239 W HN 0.726 nan 8.180 nan 0.000 0.560 240 T N 0.069 114.727 114.554 0.173 0.000 2.749 240 T HA 0.370 4.729 4.350 0.015 0.000 0.310 240 T C -1.557 173.380 174.700 0.397 0.000 1.496 240 T CA -0.376 61.690 62.100 -0.057 0.000 1.006 240 T CB 1.620 70.442 68.868 -0.077 0.000 1.457 240 T HN 0.389 nan 8.240 nan 0.000 0.497 241 V N 2.693 122.777 119.914 0.283 0.000 2.775 241 V HA 0.349 4.478 4.120 0.015 0.000 0.299 241 V C 0.746 177.041 176.094 0.336 0.000 1.062 241 V CA -0.263 62.260 62.300 0.370 0.000 1.063 241 V CB 1.370 33.311 31.823 0.197 0.000 0.994 241 V HN 0.920 nan 8.190 nan 0.000 0.483 242 Q N 5.159 125.167 119.800 0.346 0.000 2.263 242 Q HA 0.083 4.432 4.340 0.015 0.000 0.289 242 Q C -2.263 173.869 176.000 0.220 0.000 1.061 242 Q CA -0.882 55.068 55.803 0.244 0.000 0.927 242 Q CB 0.451 29.297 28.738 0.179 0.000 1.154 242 Q HN 0.484 nan 8.270 nan 0.000 0.378 243 P HA -0.151 nan 4.420 nan 0.000 0.263 243 P C -1.060 176.309 177.300 0.116 0.000 1.162 243 P CA 0.611 63.797 63.100 0.142 0.000 0.758 243 P CB 0.338 32.102 31.700 0.107 0.000 0.773 244 I N 3.745 124.371 120.570 0.093 0.000 2.354 244 I HA 0.153 4.333 4.170 0.015 0.000 0.292 244 I C 0.029 176.164 176.117 0.029 0.000 0.989 244 I CA -0.718 60.621 61.300 0.064 0.000 1.188 244 I CB 1.407 39.438 38.000 0.053 0.000 1.342 244 I HN 0.010 nan 8.210 nan 0.000 0.457 245 V N 7.297 127.230 119.914 0.032 0.000 2.385 245 V HA 0.225 4.355 4.120 0.015 0.000 0.269 245 V C 0.075 176.190 176.094 0.035 0.000 1.043 245 V CA -0.568 61.748 62.300 0.026 0.000 0.906 245 V CB 1.360 33.196 31.823 0.021 0.000 0.995 245 V HN 0.381 nan 8.190 nan 0.000 0.467 246 L N 9.382 130.626 121.223 0.035 0.000 2.314 246 L HA 0.482 4.831 4.340 0.015 0.000 0.275 246 L C -1.341 175.573 176.870 0.072 0.000 1.068 246 L CA -1.383 53.498 54.840 0.068 0.000 0.894 246 L CB 0.865 42.954 42.059 0.050 0.000 1.275 246 L HN 0.525 nan 8.230 nan 0.000 0.432 247 P HA 0.075 nan 4.420 nan 0.000 0.271 247 P C -0.632 176.677 177.300 0.015 0.000 1.238 247 P CA -0.309 62.794 63.100 0.005 0.000 0.794 247 P CB 0.931 32.594 31.700 -0.063 0.000 0.959 248 E N 0.796 120.968 120.200 -0.046 0.000 2.171 248 E HA 0.328 4.687 4.350 0.015 0.000 0.271 248 E C -0.024 176.474 176.600 -0.169 0.000 0.916 248 E CA -0.447 55.931 56.400 -0.036 0.000 0.774 248 E CB 1.909 31.601 29.700 -0.013 0.000 1.128 248 E HN 0.503 nan 8.360 nan 0.000 0.403 249 K N 1.197 121.448 120.400 -0.248 0.000 2.578 249 K HA 0.348 4.677 4.320 0.015 0.000 0.287 249 K C -0.906 175.515 176.600 -0.299 0.000 1.010 249 K CA -0.512 55.527 56.287 -0.413 0.000 0.889 249 K CB 0.890 32.937 32.500 -0.756 0.000 1.514 249 K HN 0.107 nan 8.250 nan 0.000 0.424 250 D N -0.026 120.226 120.400 -0.247 0.000 2.615 250 D HA -0.008 4.642 4.640 0.015 0.000 0.259 250 D C 0.049 176.325 176.300 -0.041 0.000 0.999 250 D CA 0.314 54.279 54.000 -0.059 0.000 0.938 250 D CB 0.066 40.847 40.800 -0.032 0.000 1.121 250 D HN 0.523 nan 8.370 nan 0.000 0.487 251 S N -0.262 115.344 115.700 -0.157 0.000 2.475 251 S HA 0.499 4.978 4.470 0.015 0.000 0.281 251 S C -1.048 173.436 174.600 -0.194 0.000 1.198 251 S CA -0.845 57.311 58.200 -0.073 0.000 1.063 251 S CB 0.378 63.543 63.200 -0.058 0.000 0.972 251 S HN 0.247 nan 8.310 nan 0.000 0.486 252 W N 1.692 122.988 121.300 -0.006 0.000 2.554 252 W HA 0.440 5.110 4.660 0.017 0.000 0.324 252 W C 0.602 177.117 176.519 -0.006 0.000 1.018 252 W CA -0.668 56.673 57.345 -0.007 0.000 1.243 252 W CB 1.600 31.055 29.460 -0.007 0.000 1.345 252 W HN 0.849 nan 8.180 nan 0.000 0.441 253 T N -1.883 112.797 114.554 0.210 0.000 2.810 253 T HA 0.263 4.622 4.350 0.015 0.000 0.277 253 T C 0.936 175.716 174.700 0.134 0.000 0.973 253 T CA -0.636 61.541 62.100 0.128 0.000 0.949 253 T CB 0.988 69.899 68.868 0.072 0.000 1.075 253 T HN 0.175 nan 8.240 nan 0.000 0.537 254 V N 1.262 121.224 119.914 0.080 0.000 2.307 254 V HA -0.160 3.969 4.120 0.015 0.000 0.245 254 V C 2.858 178.987 176.094 0.059 0.000 1.045 254 V CA 2.091 64.425 62.300 0.056 0.000 1.024 254 V CB -1.304 30.539 31.823 0.034 0.000 0.651 254 V HN 0.985 nan 8.190 nan 0.000 0.449 255 N N 0.131 118.865 118.700 0.056 0.000 2.069 255 N HA -0.256 4.494 4.740 0.015 0.000 0.191 255 N C 1.562 177.116 175.510 0.073 0.000 1.031 255 N CA 1.836 54.915 53.050 0.048 0.000 0.852 255 N CB -0.072 38.435 38.487 0.034 0.000 1.018 255 N HN 0.454 nan 8.380 nan 0.000 0.423 256 D N 0.861 121.330 120.400 0.116 0.000 2.106 256 D HA -0.150 4.499 4.640 0.015 0.000 0.191 256 D C 1.966 178.392 176.300 0.210 0.000 0.997 256 D CA 1.041 55.158 54.000 0.194 0.000 0.834 256 D CB -0.329 40.676 40.800 0.341 0.000 0.956 256 D HN 0.410 nan 8.370 nan 0.000 0.448 257 I N 0.565 121.231 120.570 0.161 0.000 2.394 257 I HA -0.249 3.930 4.170 0.015 0.000 0.251 257 I C 2.363 178.492 176.117 0.021 0.000 1.136 257 I CA 0.895 62.221 61.300 0.044 0.000 1.425 257 I CB -0.259 37.721 38.000 -0.033 0.000 1.079 257 I HN 0.049 nan 8.210 nan 0.000 0.425 258 Q N 0.988 120.809 119.800 0.034 0.000 2.046 258 Q HA -0.192 4.157 4.340 0.015 0.000 0.200 258 Q C 2.199 178.215 176.000 0.025 0.000 0.975 258 Q CA 1.306 57.121 55.803 0.020 0.000 0.836 258 Q CB -0.142 28.607 28.738 0.019 0.000 0.896 258 Q HN 0.499 nan 8.270 nan 0.000 0.428 259 K N 0.482 120.906 120.400 0.039 0.000 2.147 259 K HA -0.144 4.185 4.320 0.015 0.000 0.205 259 K C 2.073 178.700 176.600 0.045 0.000 1.049 259 K CA 0.820 57.128 56.287 0.034 0.000 0.936 259 K CB -0.137 32.385 32.500 0.037 0.000 0.722 259 K HN 0.075 nan 8.250 nan 0.000 0.446 260 L N 0.668 121.931 121.223 0.066 0.000 2.109 260 L HA -0.083 4.266 4.340 0.015 0.000 0.207 260 L C 1.914 178.799 176.870 0.025 0.000 1.086 260 L CA 1.318 56.195 54.840 0.063 0.000 0.760 260 L CB -0.145 41.966 42.059 0.087 0.000 0.910 260 L HN -0.147 nan 8.230 nan 0.000 0.437 261 V N 0.298 120.217 119.914 0.009 0.000 2.427 261 V HA -0.148 3.981 4.120 0.015 0.000 0.248 261 V C 2.589 178.703 176.094 0.034 0.000 1.051 261 V CA 1.554 63.857 62.300 0.006 0.000 1.048 261 V CB -1.407 30.412 31.823 -0.007 0.000 0.666 261 V HN 0.637 nan 8.190 nan 0.000 0.456 262 G N 0.014 108.836 108.800 0.036 0.000 2.545 262 G HA2 -0.313 3.656 3.960 0.015 0.000 0.217 262 G HA3 -0.313 3.656 3.960 0.015 0.000 0.217 262 G C 1.611 176.562 174.900 0.085 0.000 1.218 262 G CA 1.223 46.351 45.100 0.047 0.000 0.787 262 G HN 0.399 nan 8.290 nan 0.000 0.571 263 K N -0.261 120.183 120.400 0.073 0.000 2.032 263 K HA 0.000 4.330 4.320 0.015 0.000 0.209 263 K C 2.434 179.129 176.600 0.158 0.000 1.048 263 K CA 0.611 56.969 56.287 0.118 0.000 0.927 263 K CB -0.692 31.855 32.500 0.078 0.000 0.712 263 K HN 0.164 nan 8.250 nan 0.000 0.441 264 L N 1.217 122.495 121.223 0.091 0.000 2.081 264 L HA -0.208 4.141 4.340 0.015 0.000 0.212 264 L C 1.775 178.704 176.870 0.099 0.000 1.080 264 L CA 1.713 56.593 54.840 0.067 0.000 0.754 264 L CB -1.238 40.835 42.059 0.022 0.000 0.893 264 L HN 0.254 nan 8.230 nan 0.000 0.433 265 N N -1.343 117.430 118.700 0.121 0.000 2.106 265 N HA -0.235 4.514 4.740 0.015 0.000 0.188 265 N C 1.744 177.373 175.510 0.199 0.000 1.029 265 N CA 1.109 54.240 53.050 0.134 0.000 0.848 265 N CB -0.301 38.260 38.487 0.123 0.000 1.007 265 N HN 0.454 nan 8.380 nan 0.000 0.423 266 W N 1.574 122.902 121.300 0.047 0.000 2.338 266 W HA -0.215 4.455 4.660 0.017 0.000 0.304 266 W C 1.721 178.306 176.519 0.111 0.000 1.212 266 W CA 1.704 59.085 57.345 0.059 0.000 1.264 266 W CB -0.369 29.099 29.460 0.013 0.000 1.142 266 W HN 0.107 nan 8.180 nan 0.000 0.512 267 A N 0.650 123.573 122.820 0.173 0.000 2.070 267 A HA -0.212 4.117 4.320 0.015 0.000 0.220 267 A C 1.945 179.611 177.584 0.137 0.000 1.159 267 A CA 2.069 54.187 52.037 0.135 0.000 0.656 267 A CB -1.195 17.886 19.000 0.135 0.000 0.800 267 A HN 0.394 nan 8.150 nan 0.000 0.453 268 S N 0.296 116.044 115.700 0.079 0.000 2.603 268 S HA -0.136 4.343 4.470 0.015 0.000 0.229 268 S C 1.616 176.218 174.600 0.004 0.000 0.972 268 S CA 0.736 58.972 58.200 0.060 0.000 0.935 268 S CB -0.566 62.661 63.200 0.045 0.000 0.769 268 S HN 0.834 nan 8.310 nan 0.000 0.536 269 Q N 0.599 120.386 119.800 -0.021 0.000 2.435 269 Q HA 0.064 4.413 4.340 0.015 0.000 0.207 269 Q C 1.210 177.261 176.000 0.084 0.000 0.956 269 Q CA 0.859 56.675 55.803 0.021 0.000 0.917 269 Q CB -0.567 28.195 28.738 0.040 0.000 0.997 269 Q HN 0.743 nan 8.270 nan 0.000 0.497 270 I N -4.329 116.235 120.570 -0.011 0.000 4.922 270 I HA 0.191 4.370 4.170 0.015 0.000 0.331 270 I C -0.363 175.581 176.117 -0.288 0.000 1.260 270 I CA -0.863 60.330 61.300 -0.178 0.000 1.366 270 I CB -0.145 37.595 38.000 -0.434 0.000 1.386 270 I HN -0.136 nan 8.210 nan 0.000 0.483 271 Y N 6.072 126.324 120.300 -0.080 0.000 2.585 271 Y HA 0.441 4.999 4.550 0.014 0.000 0.354 271 Y C -2.076 173.784 175.900 -0.066 0.000 1.024 271 Y CA -2.533 55.524 58.100 -0.071 0.000 1.321 271 Y CB 0.001 38.432 38.460 -0.048 0.000 1.151 271 Y HN 0.029 nan 8.280 nan 0.000 0.525 272 P HA 0.157 nan 4.420 nan 0.000 0.276 272 P C 0.748 178.069 177.300 0.034 0.000 1.230 272 P CA 0.606 63.704 63.100 -0.003 0.000 0.776 272 P CB 1.554 33.227 31.700 -0.044 0.000 0.888 273 G N 2.628 111.439 108.800 0.019 0.000 2.176 273 G HA2 -0.182 3.787 3.960 0.015 0.000 0.232 273 G HA3 -0.182 3.787 3.960 0.015 0.000 0.232 273 G C 0.240 175.149 174.900 0.015 0.000 0.986 273 G CA -0.505 44.605 45.100 0.016 0.000 0.643 273 G HN 0.456 nan 8.290 nan 0.000 0.522 274 I N 1.117 121.703 120.570 0.026 0.000 2.752 274 I HA 0.249 4.429 4.170 0.015 0.000 0.287 274 I C 0.727 176.844 176.117 0.001 0.000 1.188 274 I CA 0.873 62.179 61.300 0.010 0.000 1.427 274 I CB 0.701 38.715 38.000 0.023 0.000 1.365 274 I HN 0.125 nan 8.210 nan 0.000 0.585 275 K N 4.473 124.865 120.400 -0.014 0.000 2.422 275 K HA 0.515 4.844 4.320 0.015 0.000 0.251 275 K C 0.019 176.601 176.600 -0.030 0.000 0.933 275 K CA -0.471 55.804 56.287 -0.019 0.000 0.798 275 K CB 2.790 35.274 32.500 -0.026 0.000 1.238 275 K HN 0.436 nan 8.250 nan 0.000 0.428 276 V N -0.888 119.010 119.914 -0.028 0.000 3.372 276 V HA 0.199 4.328 4.120 0.015 0.000 0.304 276 V C 1.462 177.531 176.094 -0.042 0.000 1.530 276 V CA -0.263 62.014 62.300 -0.038 0.000 1.080 276 V CB 0.369 32.179 31.823 -0.022 0.000 0.929 276 V HN 0.741 nan 8.190 nan 0.000 0.455 277 R N 0.608 121.084 120.500 -0.038 0.000 2.083 277 R HA -0.137 4.213 4.340 0.015 0.000 0.237 277 R C 2.239 178.509 176.300 -0.050 0.000 1.137 277 R CA 2.365 58.441 56.100 -0.039 0.000 0.951 277 R CB -0.060 30.218 30.300 -0.037 0.000 0.851 277 R HN 0.574 nan 8.270 nan 0.000 0.434 278 Q N 0.149 119.913 119.800 -0.059 0.000 2.119 278 Q HA -0.065 4.284 4.340 0.015 0.000 0.201 278 Q C 0.994 176.939 176.000 -0.092 0.000 0.972 278 Q CA 0.588 56.349 55.803 -0.070 0.000 0.847 278 Q CB -0.224 28.471 28.738 -0.072 0.000 0.903 278 Q HN 0.147 nan 8.270 nan 0.000 0.433 282 L N 1.894 123.082 121.223 -0.059 0.000 2.189 282 L HA -0.124 4.225 4.340 0.015 0.000 0.214 282 L C 1.811 178.659 176.870 -0.035 0.000 1.097 282 L CA 1.459 56.265 54.840 -0.057 0.000 0.764 282 L CB -0.563 41.442 42.059 -0.091 0.000 0.900 282 L HN 0.261 nan 8.230 nan 0.000 0.436 283 L N -0.748 120.456 121.223 -0.033 0.000 2.362 283 L HA -0.066 4.284 4.340 0.015 0.000 0.219 283 L C 1.179 178.041 176.870 -0.013 0.000 1.134 283 L CA 0.660 55.489 54.840 -0.019 0.000 0.807 283 L CB -0.895 41.153 42.059 -0.018 0.000 0.927 283 L HN 0.207 nan 8.230 nan 0.000 0.447 284 R N 0.431 120.922 120.500 -0.016 0.000 2.488 284 R HA 0.148 4.498 4.340 0.015 0.000 0.317 284 R C 1.152 177.448 176.300 -0.008 0.000 0.941 284 R CA 0.732 56.824 56.100 -0.012 0.000 1.076 284 R CB -0.537 29.754 30.300 -0.015 0.000 0.917 284 R HN 0.376 nan 8.270 nan 0.000 0.407 285 G N 2.719 111.516 108.800 -0.005 0.000 2.273 285 G HA2 -0.314 3.656 3.960 0.015 0.000 0.280 285 G HA3 -0.314 3.656 3.960 0.015 0.000 0.280 285 G C 0.219 175.119 174.900 0.001 0.000 1.047 285 G CA 0.549 45.648 45.100 -0.002 0.000 0.869 285 G HN 0.712 nan 8.290 nan 0.000 0.502 286 T N -2.155 112.400 114.554 0.001 0.000 2.869 286 T HA 0.554 4.913 4.350 0.015 0.000 0.295 286 T C 1.234 175.938 174.700 0.006 0.000 0.987 286 T CA 0.114 62.217 62.100 0.005 0.000 1.109 286 T CB 1.690 70.562 68.868 0.007 0.000 0.932 286 T HN 0.650 nan 8.240 nan 0.000 0.518 287 K N 0.966 121.370 120.400 0.007 0.000 2.393 287 K HA 0.593 4.922 4.320 0.015 0.000 0.193 287 K C 0.398 177.002 176.600 0.008 0.000 1.026 287 K CA -0.268 56.023 56.287 0.007 0.000 1.064 287 K CB 0.487 32.991 32.500 0.006 0.000 0.833 287 K HN 0.746 nan 8.250 nan 0.000 0.521 288 A N 0.384 123.210 122.820 0.010 0.000 2.605 288 A HA 0.356 4.686 4.320 0.015 0.000 0.294 288 A C -0.001 177.591 177.584 0.014 0.000 1.062 288 A CA -0.857 51.187 52.037 0.011 0.000 0.682 288 A CB 0.474 19.480 19.000 0.010 0.000 1.278 288 A HN 0.085 nan 8.150 nan 0.000 0.410 289 L N 0.440 121.671 121.223 0.014 0.000 2.201 289 L HA -0.071 4.279 4.340 0.015 0.000 0.212 289 L C 2.270 179.154 176.870 0.023 0.000 1.105 289 L CA 2.048 56.898 54.840 0.017 0.000 0.775 289 L CB -0.620 41.447 42.059 0.013 0.000 0.913 289 L HN 0.971 nan 8.230 nan 0.000 0.440 290 T N -3.832 110.733 114.554 0.019 0.000 3.107 290 T HA 0.007 4.366 4.350 0.015 0.000 0.249 290 T C 0.643 175.357 174.700 0.024 0.000 1.096 290 T CA -0.264 61.847 62.100 0.019 0.000 1.012 290 T CB -0.056 68.818 68.868 0.011 0.000 0.977 290 T HN 0.241 nan 8.240 nan 0.000 0.527 291 E N 2.255 122.471 120.200 0.027 0.000 2.344 291 E HA 0.298 4.658 4.350 0.015 0.000 0.270 291 E C -0.046 176.581 176.600 0.045 0.000 1.021 291 E CA -0.648 55.769 56.400 0.029 0.000 0.887 291 E CB 0.966 30.681 29.700 0.024 0.000 0.997 291 E HN 0.345 nan 8.360 nan 0.000 0.429 292 V N 3.045 122.988 119.914 0.048 0.000 2.481 292 V HA 0.507 4.636 4.120 0.015 0.000 0.286 292 V C -0.464 175.675 176.094 0.075 0.000 1.042 292 V CA -0.646 61.699 62.300 0.074 0.000 0.928 292 V CB 1.009 32.871 31.823 0.065 0.000 0.986 292 V HN 0.505 nan 8.190 nan 0.000 0.462 293 I N 5.896 126.527 120.570 0.102 0.000 2.433 293 I HA 0.582 4.761 4.170 0.015 0.000 0.292 293 I C -2.352 173.816 176.117 0.085 0.000 1.001 293 I CA -2.144 59.197 61.300 0.069 0.000 1.119 293 I CB 1.757 39.777 38.000 0.034 0.000 1.289 293 I HN 0.522 nan 8.210 nan 0.000 0.438 294 P HA 0.151 nan 4.420 nan 0.000 0.271 294 P C -0.667 176.646 177.300 0.021 0.000 1.220 294 P CA -0.293 62.842 63.100 0.057 0.000 0.768 294 P CB 0.421 32.142 31.700 0.036 0.000 0.848 295 L N 3.939 125.180 121.223 0.029 0.000 2.485 295 L HA 0.051 4.400 4.340 0.015 0.000 0.279 295 L C 1.053 177.905 176.870 -0.030 0.000 1.124 295 L CA 0.770 55.585 54.840 -0.043 0.000 0.888 295 L CB -0.335 41.699 42.059 -0.043 0.000 1.217 295 L HN 0.447 nan 8.230 nan 0.000 0.464 296 T N 2.594 117.119 114.554 -0.049 0.000 2.856 296 T HA -0.122 4.237 4.350 0.015 0.000 0.329 296 T C 1.389 176.068 174.700 -0.034 0.000 1.094 296 T CA 0.218 62.296 62.100 -0.037 0.000 1.112 296 T CB 0.583 69.423 68.868 -0.047 0.000 1.009 296 T HN 0.707 nan 8.240 nan 0.000 0.550 297 E N 0.714 120.899 120.200 -0.024 0.000 2.153 297 E HA -0.159 4.200 4.350 0.015 0.000 0.194 297 E C 1.539 178.122 176.600 -0.028 0.000 0.988 297 E CA 1.406 57.794 56.400 -0.020 0.000 0.811 297 E CB 0.149 29.841 29.700 -0.013 0.000 0.746 297 E HN 0.617 nan 8.360 nan 0.000 0.466 298 E N -0.048 120.131 120.200 -0.036 0.000 2.170 298 E HA 0.016 4.375 4.350 0.015 0.000 0.191 298 E C 1.740 178.306 176.600 -0.058 0.000 0.981 298 E CA 0.873 57.249 56.400 -0.041 0.000 0.830 298 E CB -0.078 29.599 29.700 -0.039 0.000 0.775 298 E HN 0.342 nan 8.360 nan 0.000 0.470 299 A N 1.296 124.071 122.820 -0.074 0.000 1.930 299 A HA -0.179 4.151 4.320 0.015 0.000 0.217 299 A C 1.923 179.439 177.584 -0.114 0.000 1.175 299 A CA 1.155 53.124 52.037 -0.113 0.000 0.627 299 A CB -0.239 18.672 19.000 -0.147 0.000 0.815 299 A HN 0.039 nan 8.150 nan 0.000 0.443 300 E N 0.251 120.404 120.200 -0.079 0.000 2.031 300 E HA -0.156 4.203 4.350 0.015 0.000 0.193 300 E C 2.145 178.722 176.600 -0.038 0.000 0.994 300 E CA 0.923 57.293 56.400 -0.049 0.000 0.800 300 E CB -0.499 29.190 29.700 -0.018 0.000 0.752 300 E HN 0.587 nan 8.360 nan 0.000 0.447 301 L N 0.714 121.916 121.223 -0.035 0.000 1.990 301 L HA -0.230 4.119 4.340 0.015 0.000 0.213 301 L C 2.606 179.455 176.870 -0.035 0.000 1.072 301 L CA 1.708 56.532 54.840 -0.028 0.000 0.755 301 L CB -0.747 41.295 42.059 -0.027 0.000 0.889 301 L HN 0.249 nan 8.230 nan 0.000 0.432 302 E N 0.269 120.439 120.200 -0.049 0.000 2.038 302 E HA -0.268 4.092 4.350 0.015 0.000 0.195 302 E C 2.435 178.998 176.600 -0.060 0.000 1.000 302 E CA 1.189 57.556 56.400 -0.055 0.000 0.803 302 E CB -0.086 29.573 29.700 -0.068 0.000 0.750 302 E HN 0.363 nan 8.360 nan 0.000 0.448 303 L N 0.132 121.308 121.223 -0.079 0.000 2.042 303 L HA -0.229 4.120 4.340 0.015 0.000 0.210 303 L C 2.425 179.276 176.870 -0.032 0.000 1.076 303 L CA 1.339 56.134 54.840 -0.076 0.000 0.749 303 L CB -0.320 41.673 42.059 -0.110 0.000 0.893 303 L HN 0.230 nan 8.230 nan 0.000 0.432 304 A N -0.169 122.638 122.820 -0.021 0.000 1.877 304 A HA -0.249 4.080 4.320 0.015 0.000 0.216 304 A C 1.973 179.549 177.584 -0.014 0.000 1.186 304 A CA 1.777 53.810 52.037 -0.007 0.000 0.620 304 A CB -0.529 18.469 19.000 -0.003 0.000 0.822 304 A HN 0.542 nan 8.150 nan 0.000 0.443 305 E N 0.099 120.286 120.200 -0.021 0.000 2.204 305 E HA -0.162 4.198 4.350 0.015 0.000 0.195 305 E C 1.689 178.271 176.600 -0.029 0.000 0.990 305 E CA 1.013 57.400 56.400 -0.021 0.000 0.821 305 E CB -0.159 29.528 29.700 -0.021 0.000 0.750 305 E HN 0.520 nan 8.360 nan 0.000 0.477 306 N N 0.767 119.445 118.700 -0.037 0.000 2.171 306 N HA -0.109 4.640 4.740 0.015 0.000 0.184 306 N C 1.628 177.098 175.510 -0.065 0.000 1.021 306 N CA 0.759 53.777 53.050 -0.054 0.000 0.854 306 N CB -0.166 38.289 38.487 -0.054 0.000 0.994 306 N HN 0.083 nan 8.380 nan 0.000 0.426 307 R N 1.033 121.509 120.500 -0.040 0.000 2.127 307 R HA -0.067 4.282 4.340 0.015 0.000 0.238 307 R C 1.606 177.882 176.300 -0.040 0.000 1.134 307 R CA 0.995 57.074 56.100 -0.034 0.000 0.975 307 R CB 0.161 30.459 30.300 -0.004 0.000 0.865 307 R HN 0.237 nan 8.270 nan 0.000 0.447 308 E N 0.433 120.614 120.200 -0.031 0.000 2.028 308 E HA -0.180 4.180 4.350 0.015 0.000 0.191 308 E C 2.051 178.637 176.600 -0.024 0.000 0.988 308 E CA 1.196 57.584 56.400 -0.020 0.000 0.799 308 E CB -0.183 29.511 29.700 -0.011 0.000 0.755 308 E HN 0.346 nan 8.360 nan 0.000 0.447 309 I N 1.203 121.752 120.570 -0.035 0.000 2.208 309 I HA -0.292 3.888 4.170 0.015 0.000 0.245 309 I C 2.323 178.386 176.117 -0.090 0.000 1.097 309 I CA 1.033 62.321 61.300 -0.019 0.000 1.363 309 I CB -0.251 37.741 38.000 -0.014 0.000 1.051 309 I HN 0.041 nan 8.210 nan 0.000 0.413 310 L N 0.024 121.105 121.223 -0.237 0.000 2.551 310 L HA -0.121 4.228 4.340 0.015 0.000 0.228 310 L C 2.298 179.097 176.870 -0.117 0.000 1.153 310 L CA 0.438 55.058 54.840 -0.367 0.000 0.851 310 L CB -0.501 41.343 42.059 -0.359 0.000 0.959 310 L HN 0.137 nan 8.230 nan 0.000 0.451 311 K N 1.094 121.469 120.400 -0.041 0.000 2.007 311 K HA -0.033 4.296 4.320 0.015 0.000 0.206 311 K C 0.524 177.148 176.600 0.040 0.000 1.047 311 K CA 0.941 57.230 56.287 0.002 0.000 0.937 311 K CB 0.042 32.544 32.500 0.003 0.000 0.718 311 K HN 0.242 nan 8.250 nan 0.000 0.438 312 E N 2.272 122.509 120.200 0.062 0.000 2.290 312 E HA 0.076 4.436 4.350 0.015 0.000 0.277 312 E C -2.264 174.438 176.600 0.171 0.000 1.035 312 E CA -1.705 54.747 56.400 0.085 0.000 0.873 312 E CB 0.776 30.519 29.700 0.073 0.000 1.029 312 E HN 0.208 nan 8.360 nan 0.000 0.419 313 P HA 0.109 nan 4.420 nan 0.000 0.297 313 P C -0.530 176.775 177.300 0.008 0.000 1.342 313 P CA -0.353 62.836 63.100 0.148 0.000 0.801 313 P CB 1.045 32.810 31.700 0.108 0.000 0.920 314 V N 2.910 122.720 119.914 -0.172 0.000 2.975 314 V HA 0.658 4.787 4.120 0.015 0.000 0.318 314 V C 0.376 176.229 176.094 -0.401 0.000 1.077 314 V CA -0.656 61.414 62.300 -0.383 0.000 1.000 314 V CB 1.456 32.934 31.823 -0.575 0.000 1.066 314 V HN 0.746 nan 8.190 nan 0.000 0.452 315 H N 0.011 118.822 119.070 -0.431 0.000 2.946 315 H HA 0.757 5.323 4.556 0.017 0.000 0.365 315 H C -0.357 174.573 175.328 -0.664 0.000 1.197 315 H CA -0.551 55.156 56.048 -0.568 0.000 1.131 315 H CB 2.038 31.546 29.762 -0.424 0.000 1.849 315 H HN 0.951 nan 8.280 nan 0.000 0.555 316 G N 0.419 108.652 108.800 -0.945 0.000 2.389 316 G HA2 0.451 4.420 3.960 0.015 0.000 0.328 316 G HA3 0.451 4.420 3.960 0.015 0.000 0.328 316 G C -0.678 173.998 174.900 -0.373 0.000 1.133 316 G CA -0.520 44.103 45.100 -0.795 0.000 0.891 316 G HN 0.418 nan 8.290 nan 0.000 0.485 317 V N 0.783 120.681 119.914 -0.026 0.000 2.997 317 V HA 0.471 4.601 4.120 0.015 0.000 0.311 317 V C -0.472 175.733 176.094 0.185 0.000 1.066 317 V CA -0.535 61.790 62.300 0.042 0.000 1.039 317 V CB 1.320 33.191 31.823 0.080 0.000 1.081 317 V HN 0.592 nan 8.190 nan 0.000 0.467 318 Y N 1.034 121.522 120.300 0.314 0.000 2.480 318 Y HA 0.384 4.944 4.550 0.016 0.000 0.323 318 Y C -0.128 175.942 175.900 0.283 0.000 1.267 318 Y CA -0.822 57.465 58.100 0.311 0.000 1.336 318 Y CB 0.434 39.033 38.460 0.231 0.000 1.361 318 Y HN 0.569 nan 8.280 nan 0.000 0.518 319 Y N 1.624 122.133 120.300 0.347 0.000 2.319 319 Y HA 0.235 4.794 4.550 0.015 0.000 0.328 319 Y C -0.450 175.520 175.900 0.116 0.000 1.133 319 Y CA -0.981 57.225 58.100 0.178 0.000 1.265 319 Y CB 0.527 39.129 38.460 0.236 0.000 1.218 319 Y HN 0.483 nan 8.280 nan 0.000 0.508 320 D N 8.219 128.458 120.400 -0.268 0.000 2.460 320 D HA 0.316 4.965 4.640 0.015 0.000 0.232 320 D C -2.225 173.612 176.300 -0.772 0.000 1.079 320 D CA -2.580 51.195 54.000 -0.375 0.000 0.864 320 D CB 1.799 42.512 40.800 -0.146 0.000 1.048 320 D HN 0.336 nan 8.370 nan 0.000 0.523 321 P HA -0.100 nan 4.420 nan 0.000 0.223 321 P C 0.883 178.006 177.300 -0.294 0.000 1.144 321 P CA 0.807 63.495 63.100 -0.687 0.000 0.783 321 P CB 0.171 31.671 31.700 -0.334 0.000 0.771 322 S N -2.539 113.025 115.700 -0.227 0.000 2.660 322 S HA 0.190 4.669 4.470 0.015 0.000 0.227 322 S C 0.514 175.056 174.600 -0.096 0.000 0.948 322 S CA -0.172 57.956 58.200 -0.119 0.000 0.948 322 S CB -0.591 62.557 63.200 -0.087 0.000 0.779 322 S HN 0.025 nan 8.310 nan 0.000 0.487 323 K N 0.531 120.858 120.400 -0.121 0.000 2.443 323 K HA 0.459 4.788 4.320 0.015 0.000 0.251 323 K C -1.584 174.983 176.600 -0.056 0.000 0.972 323 K CA -0.892 55.350 56.287 -0.075 0.000 0.833 323 K CB 1.179 33.637 32.500 -0.069 0.000 1.317 323 K HN 0.026 nan 8.250 nan 0.000 0.441 324 D N 0.993 121.360 120.400 -0.054 0.000 2.357 324 D HA 0.153 4.803 4.640 0.015 0.000 0.242 324 D C -0.827 175.394 176.300 -0.131 0.000 1.153 324 D CA -0.170 53.786 54.000 -0.074 0.000 0.918 324 D CB 0.592 41.346 40.800 -0.076 0.000 1.181 324 D HN 0.036 nan 8.370 nan 0.000 0.435 325 L N 2.828 123.935 121.223 -0.193 0.000 2.265 325 L HA 0.324 4.673 4.340 0.015 0.000 0.289 325 L C -0.983 175.631 176.870 -0.427 0.000 1.033 325 L CA -0.441 54.194 54.840 -0.341 0.000 0.814 325 L CB 0.717 42.560 42.059 -0.359 0.000 1.203 325 L HN 0.213 nan 8.230 nan 0.000 0.423 326 I N 3.862 124.075 120.570 -0.595 0.000 2.412 326 I HA 0.659 4.839 4.170 0.015 0.000 0.296 326 I C 0.229 175.870 176.117 -0.793 0.000 0.987 326 I CA -0.728 60.151 61.300 -0.701 0.000 1.180 326 I CB 1.382 38.851 38.000 -0.885 0.000 1.340 326 I HN 0.635 nan 8.210 nan 0.000 0.455 327 A N 5.541 127.994 122.820 -0.613 0.000 2.355 327 A HA 0.723 5.052 4.320 0.015 0.000 0.317 327 A C -0.542 176.944 177.584 -0.162 0.000 1.094 327 A CA -0.555 51.225 52.037 -0.429 0.000 0.764 327 A CB 1.756 20.397 19.000 -0.598 0.000 1.230 327 A HN 0.756 nan 8.150 nan 0.000 0.448 328 E N 1.586 121.799 120.200 0.023 0.000 2.256 328 E HA 0.620 4.979 4.350 0.015 0.000 0.268 328 E C -1.598 175.114 176.600 0.188 0.000 0.877 328 E CA -0.410 56.059 56.400 0.116 0.000 0.757 328 E CB 1.806 31.595 29.700 0.148 0.000 1.183 328 E HN 0.628 nan 8.360 nan 0.000 0.418 329 I N 2.664 123.345 120.570 0.184 0.000 2.569 329 I HA 0.306 4.485 4.170 0.015 0.000 0.296 329 I C -0.720 175.548 176.117 0.251 0.000 1.028 329 I CA -0.651 60.795 61.300 0.243 0.000 1.082 329 I CB 2.019 40.127 38.000 0.180 0.000 1.264 329 I HN 0.384 nan 8.210 nan 0.000 0.429 330 Q N 3.621 123.589 119.800 0.280 0.000 2.456 330 Q HA 0.472 4.822 4.340 0.015 0.000 0.283 330 Q C -1.038 175.043 176.000 0.134 0.000 1.084 330 Q CA -0.997 54.917 55.803 0.185 0.000 0.801 330 Q CB 2.325 31.111 28.738 0.079 0.000 1.434 330 Q HN 0.334 nan 8.270 nan 0.000 0.419 331 K N 1.170 121.498 120.400 -0.120 0.000 2.248 331 K HA 0.148 4.477 4.320 0.015 0.000 0.281 331 K C -0.144 176.272 176.600 -0.306 0.000 1.054 331 K CA 0.042 55.985 56.287 -0.573 0.000 0.903 331 K CB 0.747 32.846 32.500 -0.668 0.000 1.077 331 K HN 0.659 nan 8.250 nan 0.000 0.474 332 Q N 2.740 122.360 119.800 -0.300 0.000 2.219 332 Q HA 0.185 4.534 4.340 0.015 0.000 0.209 332 Q C -0.275 175.631 176.000 -0.157 0.000 0.854 332 Q CA -0.010 55.697 55.803 -0.159 0.000 0.960 332 Q CB 0.649 29.336 28.738 -0.086 0.000 1.116 332 Q HN 0.957 nan 8.270 nan 0.000 0.500 333 G N 0.251 108.918 108.800 -0.222 0.000 2.368 333 G HA2 -0.117 3.852 3.960 0.015 0.000 0.302 333 G HA3 -0.117 3.852 3.960 0.015 0.000 0.302 333 G C -1.747 173.035 174.900 -0.196 0.000 1.329 333 G CA -0.981 44.024 45.100 -0.159 0.000 0.935 333 G HN 0.119 nan 8.290 nan 0.000 0.590 334 Q N 0.173 119.897 119.800 -0.127 0.000 2.262 334 Q HA 0.401 4.751 4.340 0.015 0.000 0.272 334 Q C 1.455 177.402 176.000 -0.088 0.000 1.076 334 Q CA 1.550 57.288 55.803 -0.109 0.000 0.905 334 Q CB 0.147 28.840 28.738 -0.074 0.000 1.182 334 Q HN 2.334 nan 8.270 nan 0.000 0.390 335 G N 3.442 112.198 108.800 -0.074 0.000 2.155 335 G HA2 -0.289 3.681 3.960 0.015 0.000 0.257 335 G HA3 -0.289 3.681 3.960 0.015 0.000 0.257 335 G C -0.209 174.720 174.900 0.049 0.000 0.983 335 G CA 0.298 45.437 45.100 0.064 0.000 0.676 335 G HN 0.627 nan 8.290 nan 0.000 0.528 336 Q N -1.121 118.560 119.800 -0.198 0.000 2.322 336 Q HA 0.613 4.962 4.340 0.015 0.000 0.265 336 Q C -0.839 174.951 176.000 -0.351 0.000 0.985 336 Q CA -0.621 55.111 55.803 -0.118 0.000 0.849 336 Q CB 1.426 30.107 28.738 -0.096 0.000 1.274 336 Q HN 0.374 nan 8.270 nan 0.000 0.449 337 W N 0.883 122.273 121.300 0.150 0.000 2.864 337 W HA 0.524 5.197 4.660 0.022 0.000 0.343 337 W C -0.240 176.389 176.519 0.184 0.000 1.109 337 W CA -0.511 56.930 57.345 0.160 0.000 1.192 337 W CB 2.009 31.580 29.460 0.185 0.000 1.426 337 W HN 0.511 nan 8.180 nan 0.000 0.529 338 T N -0.548 114.231 114.554 0.374 0.000 2.906 338 T HA 0.800 5.160 4.350 0.015 0.000 0.295 338 T C -1.343 173.568 174.700 0.353 0.000 1.061 338 T CA -0.787 61.474 62.100 0.269 0.000 1.000 338 T CB 1.828 70.762 68.868 0.110 0.000 1.103 338 T HN 0.508 nan 8.240 nan 0.000 0.486 339 Y N -0.595 119.787 120.300 0.137 0.000 2.588 339 Y HA 0.775 5.333 4.550 0.013 0.000 0.343 339 Y C -1.286 174.664 175.900 0.083 0.000 1.065 339 Y CA -1.344 56.821 58.100 0.108 0.000 1.038 339 Y CB 1.650 40.174 38.460 0.107 0.000 1.297 339 Y HN 0.735 nan 8.280 nan 0.000 0.467 340 Q N 3.147 123.076 119.800 0.215 0.000 2.347 340 Q HA 0.596 4.945 4.340 0.015 0.000 0.271 340 Q C -1.477 174.640 176.000 0.196 0.000 1.064 340 Q CA -0.756 55.123 55.803 0.126 0.000 0.800 340 Q CB 3.099 31.889 28.738 0.086 0.000 1.304 340 Q HN 0.904 nan 8.270 nan 0.000 0.438 341 I N 3.354 124.016 120.570 0.152 0.000 2.378 341 I HA 0.527 4.706 4.170 0.015 0.000 0.291 341 I C -0.936 175.175 176.117 -0.010 0.000 0.992 341 I CA -0.952 60.335 61.300 -0.022 0.000 1.154 341 I CB 0.855 38.849 38.000 -0.009 0.000 1.315 341 I HN 0.652 nan 8.210 nan 0.000 0.448 342 Y N 3.167 123.376 120.300 -0.152 0.000 2.705 342 Y HA 0.509 5.067 4.550 0.013 0.000 0.332 342 Y C -0.314 175.497 175.900 -0.149 0.000 1.221 342 Y CA -0.929 57.093 58.100 -0.129 0.000 1.059 342 Y CB 1.091 39.493 38.460 -0.096 0.000 1.298 342 Y HN 0.468 nan 8.280 nan 0.000 0.459 343 Q N -0.174 119.715 119.800 0.148 0.000 2.404 343 Q HA 0.245 4.594 4.340 0.015 0.000 0.262 343 Q C -0.658 175.471 176.000 0.215 0.000 0.846 343 Q CA 0.049 55.881 55.803 0.048 0.000 0.978 343 Q CB 1.590 30.326 28.738 -0.004 0.000 1.156 343 Q HN 0.726 nan 8.270 nan 0.000 0.548 344 E N 1.857 122.217 120.200 0.267 0.000 2.176 344 E HA 0.273 4.632 4.350 0.015 0.000 0.267 344 E C -2.631 174.020 176.600 0.084 0.000 0.893 344 E CA -2.693 53.804 56.400 0.162 0.000 0.761 344 E CB 1.643 31.390 29.700 0.080 0.000 1.133 344 E HN -0.182 nan 8.360 nan 0.000 0.409 345 P HA -0.135 nan 4.420 nan 0.000 0.255 345 P C -0.792 176.565 177.300 0.095 0.000 1.151 345 P CA 0.938 63.960 63.100 -0.131 0.000 0.767 345 P CB -0.016 31.777 31.700 0.155 0.000 0.736 346 F N 0.994 120.574 119.950 -0.617 0.000 2.656 346 F HA -0.239 4.296 4.527 0.013 0.000 0.381 346 F C 0.761 176.407 175.800 -0.257 0.000 0.603 346 F CA 0.925 58.701 58.000 -0.373 0.000 1.335 346 F CB -1.971 36.881 39.000 -0.247 0.000 1.836 346 F HN 0.330 nan 8.300 nan 0.000 0.290 347 K N 1.398 121.758 120.400 -0.067 0.000 2.457 347 K HA 0.250 4.579 4.320 0.015 0.000 0.226 347 K C -0.062 176.556 176.600 0.030 0.000 1.114 347 K CA -0.464 55.811 56.287 -0.020 0.000 1.089 347 K CB 0.144 32.653 32.500 0.015 0.000 1.739 347 K HN 0.017 nan 8.250 nan 0.000 0.473 348 N N 2.197 120.893 118.700 -0.007 0.000 2.447 348 N HA -0.037 4.712 4.740 0.015 0.000 0.263 348 N C 0.904 176.478 175.510 0.106 0.000 1.226 348 N CA 0.297 53.381 53.050 0.057 0.000 0.906 348 N CB 0.776 39.255 38.487 -0.014 0.000 1.060 348 N HN 0.362 nan 8.380 nan 0.000 0.468 349 L N 1.304 122.633 121.223 0.176 0.000 2.202 349 L HA 0.133 4.482 4.340 0.015 0.000 0.205 349 L C 1.082 178.246 176.870 0.491 0.000 1.083 349 L CA 0.879 55.910 54.840 0.320 0.000 0.790 349 L CB 0.107 42.270 42.059 0.173 0.000 0.942 349 L HN 0.501 nan 8.230 nan 0.000 0.452 350 K N -1.606 118.992 120.400 0.329 0.000 2.597 350 K HA 0.368 4.697 4.320 0.015 0.000 0.282 350 K C -1.444 175.237 176.600 0.135 0.000 0.975 350 K CA -0.455 56.033 56.287 0.335 0.000 0.867 350 K CB 2.390 35.096 32.500 0.344 0.000 1.465 350 K HN -0.311 nan 8.250 nan 0.000 0.417 351 T N -0.289 114.276 114.554 0.019 0.000 2.887 351 T HA 0.853 5.212 4.350 0.015 0.000 0.292 351 T C -1.154 173.246 174.700 -0.499 0.000 1.087 351 T CA -0.249 61.720 62.100 -0.218 0.000 1.009 351 T CB 1.801 70.594 68.868 -0.126 0.000 1.203 351 T HN 0.789 nan 8.240 nan 0.000 0.518 352 G N 1.128 109.375 108.800 -0.922 0.000 2.489 352 G HA2 0.575 4.544 3.960 0.015 0.000 0.291 352 G HA3 0.575 4.544 3.960 0.015 0.000 0.291 352 G C -2.149 172.491 174.900 -0.432 0.000 1.487 352 G CA -0.715 43.907 45.100 -0.797 0.000 0.795 352 G HN 0.615 nan 8.290 nan 0.000 0.513 353 K N -0.546 119.878 120.400 0.041 0.000 2.267 353 K HA 0.602 4.931 4.320 0.015 0.000 0.246 353 K C -1.876 174.967 176.600 0.405 0.000 0.954 353 K CA -0.913 55.509 56.287 0.226 0.000 0.824 353 K CB 2.827 35.407 32.500 0.133 0.000 1.167 353 K HN 0.540 nan 8.250 nan 0.000 0.431 354 Y N -0.026 120.460 120.300 0.310 0.000 2.373 354 Y HA 0.497 5.055 4.550 0.014 0.000 0.336 354 Y C -0.950 175.114 175.900 0.274 0.000 0.979 354 Y CA -0.390 57.868 58.100 0.263 0.000 1.080 354 Y CB 1.887 40.477 38.460 0.217 0.000 1.190 354 Y HN 0.655 nan 8.280 nan 0.000 0.446 355 A N 5.648 128.355 122.820 -0.189 0.000 2.543 355 A HA 0.317 4.647 4.320 0.015 0.000 0.279 355 A C -0.186 177.263 177.584 -0.226 0.000 0.917 355 A CA -0.531 51.469 52.037 -0.061 0.000 1.036 355 A CB 0.181 19.185 19.000 0.006 0.000 1.227 355 A HN 0.545 nan 8.150 nan 0.000 0.503 356 R N 1.154 121.267 120.500 -0.645 0.000 2.446 356 R HA 0.100 4.449 4.340 0.015 0.000 0.314 356 R C -0.537 175.691 176.300 -0.120 0.000 1.003 356 R CA 0.283 56.136 56.100 -0.412 0.000 1.018 356 R CB 0.150 30.120 30.300 -0.550 0.000 0.945 356 R HN 0.306 nan 8.270 nan 0.000 0.419 357 M N 5.044 124.610 119.600 -0.057 0.000 2.151 357 M HA 0.204 4.693 4.480 0.015 0.000 0.349 357 M C 0.091 176.394 176.300 0.004 0.000 1.284 357 M CA -0.219 55.078 55.300 -0.004 0.000 1.173 357 M CB 0.477 33.068 32.600 -0.014 0.000 1.469 357 M HN 0.171 nan 8.290 nan 0.000 0.439 358 R N 1.729 122.253 120.500 0.039 0.000 2.198 358 R HA 0.580 4.929 4.340 0.015 0.000 0.339 358 R C 0.348 176.677 176.300 0.049 0.000 1.020 358 R CA -0.028 56.105 56.100 0.054 0.000 0.864 358 R CB 0.850 31.205 30.300 0.092 0.000 1.105 358 R HN 0.945 nan 8.270 nan 0.000 0.463 359 G N 1.368 110.184 108.800 0.028 0.000 2.690 359 G HA2 -0.169 3.800 3.960 0.015 0.000 0.686 359 G HA3 -0.169 3.800 3.960 0.015 0.000 0.686 359 G C 0.317 175.164 174.900 -0.088 0.000 1.277 359 G CA -0.402 44.702 45.100 0.005 0.000 0.799 359 G HN 0.612 nan 8.290 nan 0.000 0.613 360 A N 0.655 123.340 122.820 -0.224 0.000 2.067 360 A HA 0.374 4.703 4.320 0.015 0.000 0.217 360 A C 0.984 178.174 177.584 -0.656 0.000 1.156 360 A CA 1.942 53.691 52.037 -0.480 0.000 0.683 360 A CB -0.201 18.397 19.000 -0.670 0.000 0.808 360 A HN 1.084 nan 8.150 nan 0.000 0.455 361 H N -1.305 117.783 119.070 0.031 0.000 2.851 361 H HA 0.608 5.173 4.556 0.014 0.000 0.372 361 H C -0.839 174.495 175.328 0.010 0.000 1.158 361 H CA 0.021 56.075 56.048 0.010 0.000 1.159 361 H CB 1.580 31.342 29.762 0.001 0.000 1.757 361 H HN 0.184 nan 8.280 nan 0.000 0.546 362 T N 0.759 115.368 114.554 0.092 0.000 2.665 362 T HA 0.332 4.691 4.350 0.015 0.000 0.303 362 T C -0.593 174.079 174.700 -0.048 0.000 1.334 362 T CA -1.188 60.915 62.100 0.006 0.000 1.011 362 T CB 1.730 70.600 68.868 0.003 0.000 1.573 362 T HN 0.753 nan 8.240 nan 0.000 0.492 363 N N -1.134 117.468 118.700 -0.163 0.000 2.455 363 N HA 0.447 5.196 4.740 0.015 0.000 0.278 363 N C -0.371 175.039 175.510 -0.167 0.000 1.291 363 N CA -0.826 52.108 53.050 -0.194 0.000 0.780 363 N CB 0.521 38.784 38.487 -0.372 0.000 1.520 363 N HN 0.360 nan 8.380 nan 0.000 0.486 364 D N -0.255 120.122 120.400 -0.038 0.000 2.182 364 D HA -0.083 4.566 4.640 0.015 0.000 0.201 364 D C 1.563 177.824 176.300 -0.064 0.000 0.986 364 D CA 1.049 55.127 54.000 0.130 0.000 0.847 364 D CB -0.063 40.895 40.800 0.264 0.000 0.942 364 D HN 0.379 nan 8.370 nan 0.000 0.467 365 V N 0.615 120.346 119.914 -0.306 0.000 2.453 365 V HA -0.168 3.961 4.120 0.015 0.000 0.247 365 V C 2.380 178.276 176.094 -0.331 0.000 1.048 365 V CA 1.288 63.379 62.300 -0.347 0.000 1.049 365 V CB -0.354 31.123 31.823 -0.578 0.000 0.672 365 V HN 0.142 nan 8.190 nan 0.000 0.457 366 K N -0.257 119.786 120.400 -0.595 0.000 2.103 366 K HA -0.176 4.153 4.320 0.015 0.000 0.204 366 K C 2.296 178.818 176.600 -0.130 0.000 1.052 366 K CA 1.336 57.453 56.287 -0.284 0.000 0.945 366 K CB -0.068 32.163 32.500 -0.448 0.000 0.722 366 K HN 0.440 nan 8.250 nan 0.000 0.443 367 Q N 0.485 120.174 119.800 -0.185 0.000 2.119 367 Q HA -0.105 4.244 4.340 0.015 0.000 0.201 367 Q C 2.172 177.820 176.000 -0.586 0.000 0.972 367 Q CA 0.949 56.639 55.803 -0.190 0.000 0.847 367 Q CB 0.066 28.823 28.738 0.031 0.000 0.903 367 Q HN 0.384 nan 8.270 nan 0.000 0.433 368 L N -0.014 120.782 121.223 -0.712 0.000 2.093 368 L HA -0.186 4.163 4.340 0.015 0.000 0.208 368 L C 2.186 178.643 176.870 -0.688 0.000 1.085 368 L CA 1.209 55.463 54.840 -0.977 0.000 0.755 368 L CB -0.281 41.359 42.059 -0.699 0.000 0.904 368 L HN 0.280 nan 8.230 nan 0.000 0.435 369 T N -0.636 113.678 114.554 -0.401 0.000 2.708 369 T HA -0.226 4.133 4.350 0.015 0.000 0.266 369 T C 1.616 176.086 174.700 -0.384 0.000 1.037 369 T CA 1.601 63.509 62.100 -0.320 0.000 1.146 369 T CB -0.134 68.698 68.868 -0.060 0.000 0.865 369 T HN 0.401 nan 8.240 nan 0.000 0.435 370 E N 0.876 120.885 120.200 -0.319 0.000 2.106 370 E HA 0.002 4.361 4.350 0.015 0.000 0.192 370 E C 2.484 178.721 176.600 -0.605 0.000 0.984 370 E CA 0.848 57.078 56.400 -0.283 0.000 0.806 370 E CB -0.207 29.468 29.700 -0.041 0.000 0.750 370 E HN 0.467 nan 8.360 nan 0.000 0.458 371 A N 0.814 123.005 122.820 -1.047 0.000 1.858 371 A HA -0.170 4.159 4.320 0.015 0.000 0.216 371 A C 2.481 179.585 177.584 -0.800 0.000 1.190 371 A CA 1.338 52.535 52.037 -1.400 0.000 0.617 371 A CB -0.841 17.368 19.000 -1.319 0.000 0.827 371 A HN 0.139 nan 8.150 nan 0.000 0.443 372 V N 0.254 119.723 119.914 -0.742 0.000 2.546 372 V HA -0.301 3.829 4.120 0.015 0.000 0.254 372 V C 2.728 178.495 176.094 -0.545 0.000 1.076 372 V CA 2.444 64.278 62.300 -0.777 0.000 1.087 372 V CB -0.799 30.401 31.823 -1.038 0.000 0.674 372 V HN 0.761 nan 8.190 nan 0.000 0.470 373 Q N 1.020 120.565 119.800 -0.425 0.000 2.049 373 Q HA -0.171 4.178 4.340 0.015 0.000 0.198 373 Q C 2.257 178.160 176.000 -0.162 0.000 0.971 373 Q CA 2.099 57.751 55.803 -0.250 0.000 0.833 373 Q CB -0.469 28.162 28.738 -0.180 0.000 0.896 373 Q HN 0.610 nan 8.270 nan 0.000 0.434 374 K N 0.067 120.364 120.400 -0.173 0.000 2.020 374 K HA -0.191 4.139 4.320 0.015 0.000 0.212 374 K C 2.056 178.597 176.600 -0.100 0.000 1.050 374 K CA 1.924 58.165 56.287 -0.076 0.000 0.929 374 K CB -0.470 32.040 32.500 0.017 0.000 0.714 374 K HN 0.367 nan 8.250 nan 0.000 0.443 375 I N 1.155 121.608 120.570 -0.196 0.000 2.194 375 I HA -0.296 3.883 4.170 0.015 0.000 0.246 375 I C 2.335 178.453 176.117 0.002 0.000 1.093 375 I CA 1.738 62.936 61.300 -0.170 0.000 1.355 375 I CB -0.526 37.342 38.000 -0.220 0.000 1.046 375 I HN 0.328 nan 8.210 nan 0.000 0.413 376 T N -0.115 114.473 114.554 0.057 0.000 2.720 376 T HA -0.182 4.177 4.350 0.015 0.000 0.268 376 T C 1.885 176.605 174.700 0.034 0.000 1.037 376 T CA 2.101 64.262 62.100 0.101 0.000 1.144 376 T CB -0.345 68.562 68.868 0.065 0.000 0.864 376 T HN 0.385 nan 8.240 nan 0.000 0.444 377 T N 1.287 115.840 114.554 -0.002 0.000 2.867 377 T HA -0.061 4.298 4.350 0.015 0.000 0.268 377 T C 1.905 176.584 174.700 -0.034 0.000 1.057 377 T CA 1.138 63.232 62.100 -0.010 0.000 1.136 377 T CB -0.143 68.720 68.868 -0.009 0.000 0.874 377 T HN 0.532 nan 8.240 nan 0.000 0.466 378 E N 0.681 120.856 120.200 -0.040 0.000 2.107 378 E HA -0.088 4.271 4.350 0.015 0.000 0.191 378 E C 2.265 178.775 176.600 -0.149 0.000 0.982 378 E CA 0.933 57.280 56.400 -0.089 0.000 0.809 378 E CB 0.007 29.677 29.700 -0.049 0.000 0.756 378 E HN 0.311 nan 8.360 nan 0.000 0.459 379 S N 0.531 116.222 115.700 -0.015 0.000 2.368 379 S HA -0.113 4.366 4.470 0.015 0.000 0.225 379 S C 1.922 176.520 174.600 -0.003 0.000 1.030 379 S CA 0.939 59.205 58.200 0.111 0.000 0.999 379 S CB -0.168 63.159 63.200 0.213 0.000 0.844 379 S HN 0.292 nan 8.310 nan 0.000 0.459 380 I N 0.985 121.545 120.570 -0.016 0.000 2.179 380 I HA -0.142 4.037 4.170 0.015 0.000 0.242 380 I C 2.158 178.215 176.117 -0.100 0.000 1.088 380 I CA 0.944 62.230 61.300 -0.024 0.000 1.357 380 I CB -0.456 37.546 38.000 0.002 0.000 1.051 380 I HN 0.143 nan 8.210 nan 0.000 0.409 381 V N 1.065 120.894 119.914 -0.142 0.000 2.407 381 V HA -0.256 3.874 4.120 0.015 0.000 0.248 381 V C 2.172 178.082 176.094 -0.306 0.000 1.055 381 V CA 1.850 64.046 62.300 -0.174 0.000 1.049 381 V CB -0.310 31.426 31.823 -0.145 0.000 0.662 381 V HN 0.346 nan 8.190 nan 0.000 0.455 382 I N -2.103 118.130 120.570 -0.561 0.000 2.494 382 I HA -0.076 4.103 4.170 0.015 0.000 0.250 382 I C 1.918 177.401 176.117 -1.057 0.000 1.112 382 I CA 1.051 61.784 61.300 -0.945 0.000 1.438 382 I CB -0.118 36.885 38.000 -1.661 0.000 1.111 382 I HN 0.370 nan 8.210 nan 0.000 0.431 383 W N 0.344 121.499 121.300 -0.241 0.000 2.998 383 W HA 0.391 5.060 4.660 0.015 0.000 0.336 383 W C 1.558 177.978 176.519 -0.164 0.000 1.112 383 W CA 0.561 57.696 57.345 -0.350 0.000 1.682 383 W CB -0.334 28.814 29.460 -0.519 0.000 1.065 383 W HN 0.309 nan 8.180 nan 0.000 0.570 384 G N 2.129 110.922 108.800 -0.011 0.000 2.189 384 G HA2 -0.316 3.653 3.960 0.015 0.000 0.267 384 G HA3 -0.316 3.653 3.960 0.015 0.000 0.267 384 G C 0.325 175.271 174.900 0.076 0.000 0.975 384 G CA 1.176 46.297 45.100 0.035 0.000 0.644 384 G HN 0.346 nan 8.290 nan 0.000 0.537 385 K N -0.887 119.580 120.400 0.112 0.000 2.533 385 K HA 0.711 5.040 4.320 0.015 0.000 0.272 385 K C -0.269 176.386 176.600 0.092 0.000 0.985 385 K CA -0.286 56.060 56.287 0.098 0.000 0.876 385 K CB 1.193 33.754 32.500 0.102 0.000 1.452 385 K HN 0.475 nan 8.250 nan 0.000 0.439 386 T N -0.742 113.848 114.554 0.059 0.000 2.909 386 T HA 0.500 4.860 4.350 0.015 0.000 0.286 386 T C -2.166 172.492 174.700 -0.071 0.000 1.002 386 T CA -1.513 60.608 62.100 0.036 0.000 1.074 386 T CB 1.049 69.969 68.868 0.086 0.000 0.984 386 T HN 0.489 nan 8.240 nan 0.000 0.495 387 P HA 0.357 nan 4.420 nan 0.000 0.279 387 P C -1.019 175.963 177.300 -0.530 0.000 1.252 387 P CA -0.797 62.026 63.100 -0.462 0.000 0.811 387 P CB 0.822 32.100 31.700 -0.704 0.000 1.035 388 K N 1.773 121.934 120.400 -0.399 0.000 2.276 388 K HA 0.333 4.662 4.320 0.015 0.000 0.285 388 K C -1.165 175.233 176.600 -0.336 0.000 1.062 388 K CA -0.059 56.093 56.287 -0.225 0.000 0.918 388 K CB -0.512 31.908 32.500 -0.134 0.000 1.055 388 K HN 0.154 nan 8.250 nan 0.000 0.477 389 F N 2.881 122.790 119.950 -0.069 0.000 2.377 389 F HA 0.397 4.931 4.527 0.013 0.000 0.328 389 F C 0.437 176.245 175.800 0.014 0.000 1.094 389 F CA -0.349 57.613 58.000 -0.064 0.000 1.093 389 F CB 1.372 40.306 39.000 -0.110 0.000 1.214 389 F HN 0.310 nan 8.300 nan 0.000 0.518 390 K N 4.127 124.641 120.400 0.190 0.000 2.507 390 K HA 0.555 4.884 4.320 0.015 0.000 0.253 390 K C -1.365 175.334 176.600 0.164 0.000 0.969 390 K CA -0.383 55.998 56.287 0.156 0.000 0.908 390 K CB 1.459 34.005 32.500 0.078 0.000 1.127 390 K HN 0.480 nan 8.250 nan 0.000 0.437 391 L N 3.909 125.262 121.223 0.217 0.000 2.346 391 L HA 0.487 4.836 4.340 0.015 0.000 0.274 391 L C -2.095 174.925 176.870 0.250 0.000 1.007 391 L CA -2.237 52.681 54.840 0.129 0.000 0.818 391 L CB 1.898 43.858 42.059 -0.164 0.000 1.284 391 L HN 0.382 nan 8.230 nan 0.000 0.424 392 P HA 0.276 nan 4.420 nan 0.000 0.214 392 P C -0.719 176.817 177.300 0.394 0.000 1.826 392 P CA 0.201 63.490 63.100 0.315 0.000 0.977 392 P CB 0.371 32.194 31.700 0.205 0.000 1.930 393 I N -0.428 120.417 120.570 0.459 0.000 2.722 393 I HA 0.287 4.466 4.170 0.015 0.000 0.292 393 I C -1.076 175.136 176.117 0.159 0.000 1.267 393 I CA -1.029 60.394 61.300 0.206 0.000 1.036 393 I CB 2.858 40.890 38.000 0.053 0.000 1.281 393 I HN -0.145 nan 8.210 nan 0.000 0.423 394 Q N 4.943 124.636 119.800 -0.178 0.000 2.340 394 Q HA 0.146 4.495 4.340 0.015 0.000 0.249 394 Q C 0.909 177.038 176.000 0.214 0.000 0.957 394 Q CA 0.032 55.656 55.803 -0.298 0.000 0.882 394 Q CB 1.500 30.003 28.738 -0.392 0.000 1.235 394 Q HN 0.548 nan 8.270 nan 0.000 0.439 395 K N 1.806 122.315 120.400 0.182 0.000 2.074 395 K HA -0.244 4.085 4.320 0.015 0.000 0.209 395 K C 0.897 177.680 176.600 0.305 0.000 1.048 395 K CA 1.512 57.962 56.287 0.272 0.000 0.926 395 K CB 0.276 32.725 32.500 -0.086 0.000 0.713 395 K HN 0.549 nan 8.250 nan 0.000 0.444 396 E N -0.004 120.280 120.200 0.140 0.000 2.208 396 E HA -0.089 4.271 4.350 0.015 0.000 0.193 396 E C 1.918 178.597 176.600 0.132 0.000 0.988 396 E CA 1.097 57.568 56.400 0.118 0.000 0.828 396 E CB -0.188 29.537 29.700 0.042 0.000 0.763 396 E HN 0.379 nan 8.360 nan 0.000 0.478 397 T N 0.031 114.666 114.554 0.135 0.000 2.809 397 T HA -0.113 4.246 4.350 0.015 0.000 0.260 397 T C 1.453 176.273 174.700 0.200 0.000 1.039 397 T CA 0.887 63.051 62.100 0.107 0.000 1.141 397 T CB -0.360 68.543 68.868 0.059 0.000 0.869 397 T HN 0.291 nan 8.240 nan 0.000 0.437 398 W N 2.138 123.528 121.300 0.150 0.000 2.332 398 W HA -0.106 4.561 4.660 0.011 0.000 0.321 398 W C 2.389 179.100 176.519 0.319 0.000 1.219 398 W CA 1.450 58.929 57.345 0.224 0.000 1.277 398 W CB -0.252 29.328 29.460 0.201 0.000 1.161 398 W HN 0.269 nan 8.180 nan 0.000 0.476 399 E N -0.992 119.527 120.200 0.532 0.000 2.049 399 E HA -0.268 4.092 4.350 0.015 0.000 0.198 399 E C 2.022 178.715 176.600 0.154 0.000 1.007 399 E CA 2.308 58.923 56.400 0.359 0.000 0.809 399 E CB -0.534 29.356 29.700 0.318 0.000 0.749 399 E HN 0.149 nan 8.360 nan 0.000 0.450 400 T N -0.261 114.372 114.554 0.131 0.000 2.760 400 T HA -0.210 4.149 4.350 0.015 0.000 0.269 400 T C 1.012 175.721 174.700 0.014 0.000 1.047 400 T CA 1.475 63.612 62.100 0.063 0.000 1.139 400 T CB -0.269 68.634 68.868 0.058 0.000 0.855 400 T HN 0.394 nan 8.240 nan 0.000 0.471 401 W N -0.484 120.689 121.300 -0.211 0.000 2.539 401 W HA 0.175 4.848 4.660 0.021 0.000 0.281 401 W C 1.055 177.264 176.519 -0.517 0.000 1.220 401 W CA -0.206 56.902 57.345 -0.395 0.000 1.332 401 W CB -0.249 28.898 29.460 -0.522 0.000 1.095 401 W HN 0.224 nan 8.180 nan 0.000 0.571 402 W N 0.114 121.197 121.300 -0.361 0.000 3.077 402 W HA 0.030 4.697 4.660 0.012 0.000 0.245 402 W C 2.310 178.655 176.519 -0.290 0.000 1.316 402 W CA 1.126 58.205 57.345 -0.443 0.000 1.537 402 W CB -0.514 28.540 29.460 -0.676 0.000 1.131 402 W HN -0.327 nan 8.180 nan 0.000 0.695 403 T N 0.290 114.776 114.554 -0.114 0.000 2.809 403 T HA -0.154 4.206 4.350 0.015 0.000 0.260 403 T C 1.597 176.208 174.700 -0.149 0.000 1.039 403 T CA 1.655 63.715 62.100 -0.066 0.000 1.141 403 T CB 0.024 68.874 68.868 -0.029 0.000 0.869 403 T HN 0.374 nan 8.240 nan 0.000 0.437 404 E N -0.649 119.389 120.200 -0.270 0.000 2.489 404 E HA 0.008 4.367 4.350 0.015 0.000 0.193 404 E C 0.055 176.403 176.600 -0.421 0.000 1.057 404 E CA -0.129 56.092 56.400 -0.298 0.000 0.866 404 E CB -0.057 29.465 29.700 -0.298 0.000 0.916 404 E HN 0.405 nan 8.360 nan 0.000 0.500 405 Y N 2.124 121.909 120.300 -0.859 0.000 2.310 405 Y HA 0.064 4.625 4.550 0.018 0.000 0.326 405 Y C 0.872 176.409 175.900 -0.605 0.000 1.151 405 Y CA -2.249 55.191 58.100 -1.100 0.000 1.195 405 Y CB 0.615 37.882 38.460 -1.988 0.000 1.210 405 Y HN 0.195 nan 8.280 nan 0.000 0.483 406 W N 3.483 124.262 121.300 -0.869 0.000 2.678 406 W HA 0.095 4.765 4.660 0.018 0.000 0.256 406 W C -0.461 175.753 176.519 -0.508 0.000 1.280 406 W CA -0.028 56.973 57.345 -0.573 0.000 1.345 406 W CB -0.063 29.130 29.460 -0.445 0.000 1.118 406 W HN 0.503 nan 8.180 nan 0.000 0.629 407 Q N 1.310 120.229 119.800 -1.468 0.000 2.230 407 Q HA 0.493 4.843 4.340 0.015 0.000 0.248 407 Q C -0.122 175.842 176.000 -0.061 0.000 0.915 407 Q CA -0.401 54.937 55.803 -0.774 0.000 0.900 407 Q CB 1.813 29.878 28.738 -1.122 0.000 1.229 407 Q HN 0.056 nan 8.270 nan 0.000 0.439 408 A N 2.118 124.981 122.820 0.071 0.000 2.340 408 A HA 0.578 4.907 4.320 0.015 0.000 0.268 408 A C -0.172 177.491 177.584 0.133 0.000 1.100 408 A CA 0.103 52.220 52.037 0.134 0.000 0.803 408 A CB 1.302 20.364 19.000 0.103 0.000 1.043 408 A HN 0.663 nan 8.150 nan 0.000 0.488 409 T N 1.236 115.837 114.554 0.079 0.000 2.749 409 T HA 0.594 4.953 4.350 0.015 0.000 0.310 409 T C -2.274 172.485 174.700 0.098 0.000 1.496 409 T CA -0.334 61.689 62.100 -0.129 0.000 1.006 409 T CB 1.101 69.405 68.868 -0.940 0.000 1.457 409 T HN 1.166 nan 8.240 nan 0.000 0.497 410 W N 4.598 125.798 121.300 -0.167 0.000 3.818 410 W HA 0.543 5.215 4.660 0.019 0.000 0.283 410 W C -2.532 173.892 176.519 -0.158 0.000 1.265 410 W CA -1.061 56.246 57.345 -0.063 0.000 1.226 410 W CB 0.635 30.072 29.460 -0.038 0.000 1.281 410 W HN 0.850 nan 8.180 nan 0.000 0.539 411 I N 4.107 123.792 120.570 -1.475 0.000 2.498 411 I HA 0.638 4.817 4.170 0.015 0.000 0.290 411 I C -2.022 173.215 176.117 -1.466 0.000 1.032 411 I CA -2.483 58.018 61.300 -1.332 0.000 1.073 411 I CB 1.971 39.300 38.000 -1.119 0.000 1.251 411 I HN 0.041 nan 8.210 nan 0.000 0.426 412 P HA -0.100 nan 4.420 nan 0.000 0.278 412 P C -0.352 176.868 177.300 -0.133 0.000 1.268 412 P CA -0.061 62.880 63.100 -0.266 0.000 0.813 412 P CB 0.381 32.102 31.700 0.035 0.000 1.180 413 E N 0.407 120.634 120.200 0.045 0.000 2.415 413 E HA 0.025 4.385 4.350 0.015 0.000 0.260 413 E C -0.597 176.104 176.600 0.168 0.000 1.016 413 E CA -0.118 56.309 56.400 0.044 0.000 0.924 413 E CB 0.065 29.788 29.700 0.038 0.000 0.961 413 E HN 0.306 nan 8.360 nan 0.000 0.459 414 W N 3.545 124.774 121.300 -0.119 0.000 3.033 414 W HA 0.471 5.137 4.660 0.010 0.000 0.336 414 W C -1.107 175.382 176.519 -0.050 0.000 1.173 414 W CA -1.199 56.102 57.345 -0.073 0.000 1.185 414 W CB 0.120 29.475 29.460 -0.175 0.000 1.425 414 W HN 0.495 nan 8.180 nan 0.000 0.536 415 E N 1.465 121.796 120.200 0.219 0.000 2.256 415 E HA 0.503 4.863 4.350 0.015 0.000 0.267 415 E C -1.581 175.205 176.600 0.309 0.000 0.892 415 E CA -0.911 55.545 56.400 0.093 0.000 0.775 415 E CB 2.527 32.247 29.700 0.034 0.000 1.207 415 E HN 0.193 nan 8.360 nan 0.000 0.420 416 F N 3.348 123.368 119.950 0.117 0.000 2.541 416 F HA 0.300 4.827 4.527 0.001 0.000 0.378 416 F C -0.955 174.921 175.800 0.127 0.000 1.068 416 F CA -0.561 57.557 58.000 0.196 0.000 1.199 416 F CB 0.949 40.026 39.000 0.128 0.000 1.091 416 F HN 0.319 nan 8.300 nan 0.000 0.555 417 V N 7.583 127.242 119.914 -0.423 0.000 2.448 417 V HA 0.284 4.413 4.120 0.015 0.000 0.295 417 V C -0.264 175.382 176.094 -0.746 0.000 1.025 417 V CA -0.850 61.142 62.300 -0.512 0.000 0.859 417 V CB 1.492 33.225 31.823 -0.151 0.000 0.988 417 V HN 0.771 nan 8.190 nan 0.000 0.431 418 N N 4.202 122.470 118.700 -0.720 0.000 3.245 418 N HA 0.176 4.925 4.740 0.015 0.000 0.296 418 N C -0.470 174.957 175.510 -0.138 0.000 1.254 418 N CA 0.047 52.851 53.050 -0.411 0.000 1.190 418 N CB 0.086 38.409 38.487 -0.274 0.000 1.460 418 N HN 0.684 nan 8.380 nan 0.000 0.538 419 T N 2.607 117.116 114.554 -0.075 0.000 2.893 419 T HA 0.373 4.732 4.350 0.015 0.000 0.324 419 T C -2.451 172.262 174.700 0.021 0.000 1.082 419 T CA -1.157 60.931 62.100 -0.021 0.000 0.983 419 T CB 1.880 70.739 68.868 -0.014 0.000 1.005 419 T HN 0.220 nan 8.240 nan 0.000 0.475 420 P HA 0.291 nan 4.420 nan 0.000 0.272 420 P C -2.467 174.844 177.300 0.018 0.000 1.240 420 P CA -1.232 61.889 63.100 0.034 0.000 0.791 420 P CB -0.204 31.513 31.700 0.028 0.000 0.978 421 P HA 0.174 nan 4.420 nan 0.000 0.276 421 P C -0.936 176.393 177.300 0.049 0.000 1.230 421 P CA -0.044 63.068 63.100 0.020 0.000 0.776 421 P CB 0.262 31.963 31.700 0.001 0.000 0.888 422 L N 3.394 124.655 121.223 0.063 0.000 2.350 422 L HA 0.248 4.597 4.340 0.015 0.000 0.275 422 L C 0.282 177.192 176.870 0.067 0.000 1.099 422 L CA -0.560 54.346 54.840 0.111 0.000 0.808 422 L CB 1.069 43.212 42.059 0.140 0.000 1.149 422 L HN 0.194 nan 8.230 nan 0.000 0.442 423 V N 3.422 123.404 119.914 0.113 0.000 2.508 423 V HA 0.464 4.593 4.120 0.015 0.000 0.281 423 V C -0.148 175.933 176.094 -0.022 0.000 1.041 423 V CA -0.323 62.029 62.300 0.087 0.000 1.016 423 V CB 0.793 32.730 31.823 0.190 0.000 0.984 423 V HN 0.902 nan 8.190 nan 0.000 0.478 424 K N 5.072 125.395 120.400 -0.129 0.000 2.480 424 K HA 0.551 4.880 4.320 0.015 0.000 0.258 424 K C -1.634 174.806 176.600 -0.268 0.000 0.990 424 K CA -1.057 55.092 56.287 -0.230 0.000 0.857 424 K CB 2.277 34.559 32.500 -0.363 0.000 1.384 424 K HN 0.791 nan 8.250 nan 0.000 0.446 425 L N 3.285 124.379 121.223 -0.215 0.000 2.260 425 L HA 0.243 4.592 4.340 0.015 0.000 0.289 425 L C 0.431 177.222 176.870 -0.132 0.000 1.057 425 L CA -0.641 54.105 54.840 -0.156 0.000 0.811 425 L CB 0.536 42.522 42.059 -0.122 0.000 1.184 425 L HN 0.769 nan 8.230 nan 0.000 0.429 426 W N 3.111 124.373 121.300 -0.063 0.000 2.363 426 W HA -0.140 4.530 4.660 0.017 0.000 0.296 426 W C 0.410 177.024 176.519 0.159 0.000 1.212 426 W CA 0.643 58.025 57.345 0.061 0.000 1.260 426 W CB -0.128 29.414 29.460 0.137 0.000 1.131 426 W HN 0.490 nan 8.180 nan 0.000 0.530 427 Y N -2.990 117.429 120.300 0.198 0.000 2.638 427 Y HA 0.654 5.211 4.550 0.013 0.000 0.335 427 Y C -1.105 174.843 175.900 0.081 0.000 1.155 427 Y CA -2.488 55.681 58.100 0.115 0.000 1.046 427 Y CB 0.652 39.172 38.460 0.101 0.000 1.303 427 Y HN -0.198 nan 8.280 nan 0.000 0.460 428 Q N 2.044 121.931 119.800 0.146 0.000 2.275 428 Q HA 0.549 4.898 4.340 0.015 0.000 0.266 428 Q C -1.558 174.533 176.000 0.152 0.000 1.002 428 Q CA -0.632 55.206 55.803 0.059 0.000 0.761 428 Q CB 2.162 30.924 28.738 0.039 0.000 1.255 428 Q HN 0.776 nan 8.270 nan 0.000 0.446 429 L N 2.397 123.707 121.223 0.145 0.000 2.439 429 L HA 0.173 4.522 4.340 0.015 0.000 0.269 429 L C 0.683 177.619 176.870 0.110 0.000 1.179 429 L CA -0.380 54.540 54.840 0.133 0.000 0.828 429 L CB 0.309 42.421 42.059 0.088 0.000 1.106 429 L HN 0.460 nan 8.230 nan 0.000 0.467 430 E N 2.006 122.296 120.200 0.150 0.000 2.408 430 E HA 0.016 4.375 4.350 0.015 0.000 0.259 430 E C 0.409 177.149 176.600 0.234 0.000 1.110 430 E CA 0.066 56.577 56.400 0.184 0.000 0.929 430 E CB 0.797 30.627 29.700 0.217 0.000 0.971 430 E HN 0.415 nan 8.360 nan 0.000 0.438 431 K N 0.519 121.027 120.400 0.180 0.000 2.262 431 K HA 0.027 4.356 4.320 0.015 0.000 0.200 431 K C 0.078 176.819 176.600 0.235 0.000 1.049 431 K CA 0.627 57.018 56.287 0.172 0.000 0.979 431 K CB 0.504 33.057 32.500 0.088 0.000 0.773 431 K HN 0.343 nan 8.250 nan 0.000 0.474 432 E N 0.436 120.710 120.200 0.123 0.000 2.343 432 E HA 0.283 4.642 4.350 0.015 0.000 0.270 432 E C -2.657 173.636 176.600 -0.512 0.000 0.895 432 E CA -2.346 53.981 56.400 -0.123 0.000 0.767 432 E CB 1.829 31.481 29.700 -0.081 0.000 1.248 432 E HN -0.058 nan 8.360 nan 0.000 0.440 433 P HA 0.121 nan 4.420 nan 0.000 0.269 433 P C -0.181 176.911 177.300 -0.347 0.000 1.217 433 P CA 0.048 62.567 63.100 -0.968 0.000 0.783 433 P CB 0.581 31.842 31.700 -0.731 0.000 0.898 434 I N 0.680 121.136 120.570 -0.190 0.000 2.331 434 I HA 0.143 4.323 4.170 0.015 0.000 0.292 434 I C 0.312 176.397 176.117 -0.053 0.000 0.998 434 I CA -1.185 60.070 61.300 -0.074 0.000 1.267 434 I CB 1.220 39.216 38.000 -0.007 0.000 1.386 434 I HN 0.036 nan 8.210 nan 0.000 0.476 435 V N 4.830 124.720 119.914 -0.041 0.000 2.421 435 V HA 0.361 4.490 4.120 0.015 0.000 0.271 435 V C 1.271 177.360 176.094 -0.008 0.000 1.031 435 V CA 0.202 62.486 62.300 -0.026 0.000 1.032 435 V CB -0.332 31.478 31.823 -0.021 0.000 1.009 435 V HN 1.186 nan 8.190 nan 0.000 0.477 436 G N 3.064 111.863 108.800 -0.002 0.000 2.141 436 G HA2 -0.031 3.938 3.960 0.015 0.000 0.242 436 G HA3 -0.031 3.938 3.960 0.015 0.000 0.242 436 G C 0.269 175.181 174.900 0.019 0.000 0.982 436 G CA 0.087 45.192 45.100 0.008 0.000 0.662 436 G HN 1.589 nan 8.290 nan 0.000 0.527 437 A N -0.132 122.703 122.820 0.025 0.000 2.306 437 A HA 0.740 5.069 4.320 0.015 0.000 0.314 437 A C 0.433 178.053 177.584 0.061 0.000 1.164 437 A CA 0.297 52.363 52.037 0.048 0.000 0.822 437 A CB 0.712 19.744 19.000 0.054 0.000 1.130 437 A HN 0.614 nan 8.150 nan 0.000 0.496 438 E N 0.585 120.835 120.200 0.083 0.000 2.436 438 E HA 0.202 4.561 4.350 0.015 0.000 0.262 438 E C -0.656 176.002 176.600 0.096 0.000 1.063 438 E CA 0.387 56.819 56.400 0.054 0.000 0.944 438 E CB 0.432 30.146 29.700 0.024 0.000 0.950 438 E HN 0.551 nan 8.360 nan 0.000 0.444 439 T N 4.009 118.574 114.554 0.018 0.000 2.791 439 T HA 0.347 4.706 4.350 0.015 0.000 0.288 439 T C -0.987 173.695 174.700 -0.029 0.000 0.999 439 T CA -0.436 61.682 62.100 0.030 0.000 0.952 439 T CB 0.104 68.985 68.868 0.021 0.000 0.938 439 T HN 0.222 nan 8.240 nan 0.000 0.444 440 F N 2.583 122.471 119.950 -0.103 0.000 2.408 440 F HA 0.471 5.008 4.527 0.017 0.000 0.344 440 F C -0.230 175.499 175.800 -0.118 0.000 1.112 440 F CA -1.031 56.931 58.000 -0.064 0.000 1.096 440 F CB 0.886 39.755 39.000 -0.218 0.000 1.129 440 F HN 0.503 nan 8.300 nan 0.000 0.486 441 Y N 3.028 123.432 120.300 0.173 0.000 2.356 441 Y HA 0.496 5.056 4.550 0.016 0.000 0.334 441 Y C -0.057 175.948 175.900 0.175 0.000 0.958 441 Y CA -1.176 56.999 58.100 0.126 0.000 1.196 441 Y CB 1.353 39.853 38.460 0.067 0.000 1.137 441 Y HN 0.400 nan 8.280 nan 0.000 0.485 442 V N 0.755 120.808 119.914 0.232 0.000 2.612 442 V HA 0.769 4.898 4.120 0.015 0.000 0.301 442 V C -0.675 175.508 176.094 0.149 0.000 1.046 442 V CA -0.314 62.111 62.300 0.209 0.000 0.946 442 V CB 2.024 33.937 31.823 0.150 0.000 1.003 442 V HN 0.691 nan 8.190 nan 0.000 0.459 456 G N -0.125 108.739 108.800 0.107 0.000 2.488 456 G HA2 0.889 4.858 3.960 0.015 0.000 0.301 456 G HA3 0.889 4.858 3.960 0.015 0.000 0.301 456 G C -1.331 173.703 174.900 0.222 0.000 1.339 456 G CA 0.406 45.566 45.100 0.100 0.000 0.803 456 G HN 2.317 nan 8.290 nan 0.000 0.482 457 Y N -2.637 117.723 120.300 0.101 0.000 2.713 457 Y HA 0.825 5.384 4.550 0.016 0.000 0.335 457 Y C -1.686 174.271 175.900 0.096 0.000 1.222 457 Y CA -1.474 56.709 58.100 0.139 0.000 1.061 457 Y CB 1.477 40.082 38.460 0.242 0.000 1.314 457 Y HN 1.290 nan 8.280 nan 0.000 0.453 458 V N 1.678 121.831 119.914 0.399 0.000 2.969 458 V HA 0.799 4.929 4.120 0.015 0.000 0.304 458 V C -1.013 175.212 176.094 0.219 0.000 1.192 458 V CA 0.323 62.744 62.300 0.202 0.000 0.962 458 V CB 2.062 33.912 31.823 0.046 0.000 1.045 458 V HN 1.504 nan 8.190 nan 0.000 0.428 459 T N 1.878 116.459 114.554 0.044 0.000 2.942 459 T HA 0.389 4.748 4.350 0.015 0.000 0.289 459 T C 0.974 175.657 174.700 -0.029 0.000 1.044 459 T CA -0.116 61.928 62.100 -0.094 0.000 1.023 459 T CB 1.490 70.092 68.868 -0.444 0.000 1.123 459 T HN 0.929 nan 8.240 nan 0.000 0.512 460 N N 0.909 119.617 118.700 0.013 0.000 2.573 460 N HA -0.110 4.639 4.740 0.015 0.000 0.187 460 N C 1.059 176.553 175.510 -0.027 0.000 1.107 460 N CA 0.386 53.445 53.050 0.015 0.000 0.918 460 N CB -0.219 38.307 38.487 0.066 0.000 0.966 460 N HN 0.643 nan 8.380 nan 0.000 0.448 461 R N -0.654 119.811 120.500 -0.058 0.000 2.359 461 R HA 0.193 4.542 4.340 0.015 0.000 0.231 461 R C 0.810 177.086 176.300 -0.040 0.000 0.913 461 R CA 0.426 56.499 56.100 -0.046 0.000 1.075 461 R CB 0.385 30.657 30.300 -0.047 0.000 1.087 461 R HN 0.409 nan 8.270 nan 0.000 0.515 462 G N 1.187 109.961 108.800 -0.044 0.000 2.279 462 G HA2 -0.300 3.669 3.960 0.015 0.000 0.223 462 G HA3 -0.300 3.669 3.960 0.015 0.000 0.223 462 G C 0.287 175.165 174.900 -0.035 0.000 1.015 462 G CA -0.358 44.719 45.100 -0.037 0.000 0.621 462 G HN 0.248 nan 8.290 nan 0.000 0.506 463 R N 0.900 121.382 120.500 -0.030 0.000 2.740 463 R HA 0.529 4.878 4.340 0.015 0.000 0.263 463 R C 0.468 176.753 176.300 -0.024 0.000 0.997 463 R CA 1.214 57.318 56.100 0.006 0.000 1.108 463 R CB 0.185 30.524 30.300 0.066 0.000 0.969 463 R HN 0.596 nan 8.270 nan 0.000 0.431 464 Q N 0.311 120.034 119.800 -0.130 0.000 2.578 464 Q HA 0.398 4.747 4.340 0.015 0.000 0.284 464 Q C -1.808 173.883 176.000 -0.515 0.000 0.960 464 Q CA -0.866 54.732 55.803 -0.341 0.000 0.809 464 Q CB 1.927 30.560 28.738 -0.175 0.000 1.462 464 Q HN 0.477 nan 8.270 nan 0.000 0.392 465 K N 1.100 121.114 120.400 -0.642 0.000 2.622 465 K HA 0.576 4.906 4.320 0.015 0.000 0.273 465 K C -2.303 174.129 176.600 -0.281 0.000 0.957 465 K CA -0.532 55.493 56.287 -0.437 0.000 0.861 465 K CB 2.173 34.397 32.500 -0.461 0.000 1.405 465 K HN 0.394 nan 8.250 nan 0.000 0.406 466 V N 2.927 122.759 119.914 -0.136 0.000 3.040 466 V HA 0.801 4.930 4.120 0.015 0.000 0.312 466 V C -1.580 174.498 176.094 -0.027 0.000 1.115 466 V CA -0.503 61.757 62.300 -0.066 0.000 0.998 466 V CB 2.257 34.051 31.823 -0.048 0.000 1.042 466 V HN 0.551 nan 8.190 nan 0.000 0.433 467 V N 2.839 122.755 119.914 0.002 0.000 2.969 467 V HA 0.577 4.706 4.120 0.015 0.000 0.304 467 V C -0.548 175.560 176.094 0.023 0.000 1.192 467 V CA -0.217 62.093 62.300 0.018 0.000 0.962 467 V CB 2.380 34.225 31.823 0.037 0.000 1.045 467 V HN 1.023 nan 8.190 nan 0.000 0.428 468 T N 5.006 119.572 114.554 0.021 0.000 2.786 468 T HA 0.791 5.150 4.350 0.015 0.000 0.283 468 T C -1.242 173.474 174.700 0.026 0.000 0.992 468 T CA -0.338 61.775 62.100 0.022 0.000 0.954 468 T CB 0.662 69.538 68.868 0.014 0.000 0.934 468 T HN 0.521 nan 8.240 nan 0.000 0.440 469 L N 4.695 125.936 121.223 0.030 0.000 2.470 469 L HA 0.444 4.793 4.340 0.015 0.000 0.268 469 L C 1.230 178.117 176.870 0.028 0.000 0.964 469 L CA -0.578 54.281 54.840 0.031 0.000 0.839 469 L CB 2.534 44.617 42.059 0.041 0.000 1.276 469 L HN 1.005 nan 8.230 nan 0.000 0.403 470 T N -2.449 112.119 114.554 0.023 0.000 3.042 470 T HA 0.056 4.415 4.350 0.015 0.000 0.245 470 T C 0.693 175.405 174.700 0.020 0.000 1.029 470 T CA 0.000 62.112 62.100 0.020 0.000 1.120 470 T CB 0.128 69.006 68.868 0.016 0.000 0.917 470 T HN 0.347 nan 8.240 nan 0.000 0.467 471 D N 3.658 124.070 120.400 0.021 0.000 2.545 471 D HA 0.227 4.876 4.640 0.015 0.000 0.227 471 D C 0.028 176.343 176.300 0.024 0.000 1.150 471 D CA 0.389 54.401 54.000 0.020 0.000 1.046 471 D CB -0.066 40.746 40.800 0.019 0.000 1.098 471 D HN 0.673 nan 8.370 nan 0.000 0.502 472 T N -1.912 112.656 114.554 0.024 0.000 2.671 472 T HA 0.611 4.970 4.350 0.015 0.000 0.300 472 T C -0.052 174.661 174.700 0.021 0.000 1.238 472 T CA -0.830 61.287 62.100 0.028 0.000 1.020 472 T CB 1.896 70.784 68.868 0.034 0.000 1.503 472 T HN 0.047 nan 8.240 nan 0.000 0.497 473 T N -0.912 113.655 114.554 0.022 0.000 2.907 473 T HA 0.469 4.828 4.350 0.015 0.000 0.290 473 T C 0.774 175.478 174.700 0.008 0.000 1.066 473 T CA -1.013 61.091 62.100 0.007 0.000 1.012 473 T CB 1.476 70.343 68.868 -0.002 0.000 1.184 473 T HN 0.626 nan 8.240 nan 0.000 0.522 474 N N -0.192 118.502 118.700 -0.010 0.000 2.309 474 N HA -0.110 4.639 4.740 0.015 0.000 0.182 474 N C 1.885 177.394 175.510 -0.001 0.000 1.018 474 N CA 0.834 53.883 53.050 -0.002 0.000 0.876 474 N CB -0.049 38.432 38.487 -0.010 0.000 0.972 474 N HN 0.593 nan 8.380 nan 0.000 0.434 475 Q N 0.711 120.479 119.800 -0.052 0.000 2.083 475 Q HA -0.043 4.307 4.340 0.015 0.000 0.198 475 Q C 1.856 177.947 176.000 0.152 0.000 0.969 475 Q CA 0.772 56.545 55.803 -0.051 0.000 0.838 475 Q CB 0.002 28.525 28.738 -0.358 0.000 0.900 475 Q HN 0.123 nan 8.270 nan 0.000 0.436 476 K N 0.638 121.102 120.400 0.106 0.000 2.103 476 K HA -0.139 4.190 4.320 0.015 0.000 0.207 476 K C 1.874 178.534 176.600 0.100 0.000 1.048 476 K CA 1.599 57.952 56.287 0.111 0.000 0.930 476 K CB -0.203 32.341 32.500 0.072 0.000 0.716 476 K HN 0.201 nan 8.250 nan 0.000 0.444 477 T N 1.194 115.799 114.554 0.086 0.000 2.777 477 T HA -0.082 4.277 4.350 0.015 0.000 0.266 477 T C 1.566 176.327 174.700 0.102 0.000 1.040 477 T CA 1.328 63.479 62.100 0.085 0.000 1.141 477 T CB -0.076 68.833 68.868 0.068 0.000 0.868 477 T HN 0.410 nan 8.240 nan 0.000 0.444 478 E N 0.814 121.084 120.200 0.116 0.000 2.130 478 E HA -0.107 4.252 4.350 0.015 0.000 0.196 478 E C 2.103 178.776 176.600 0.121 0.000 0.998 478 E CA 0.976 57.455 56.400 0.132 0.000 0.806 478 E CB -0.277 29.529 29.700 0.176 0.000 0.738 478 E HN 0.432 nan 8.360 nan 0.000 0.459 479 L N 0.566 121.863 121.223 0.124 0.000 2.179 479 L HA -0.143 4.206 4.340 0.015 0.000 0.208 479 L C 2.587 179.506 176.870 0.082 0.000 1.096 479 L CA 0.514 55.397 54.840 0.071 0.000 0.779 479 L CB -0.326 41.760 42.059 0.046 0.000 0.922 479 L HN 0.122 nan 8.230 nan 0.000 0.443 480 Q N 0.341 120.205 119.800 0.106 0.000 2.030 480 Q HA -0.215 4.134 4.340 0.015 0.000 0.204 480 Q C 2.459 178.554 176.000 0.157 0.000 0.986 480 Q CA 2.019 57.908 55.803 0.145 0.000 0.843 480 Q CB -0.449 28.363 28.738 0.122 0.000 0.904 480 Q HN 0.513 nan 8.270 nan 0.000 0.420 481 A N 0.912 123.810 122.820 0.129 0.000 1.892 481 A HA -0.203 4.126 4.320 0.015 0.000 0.218 481 A C 2.201 179.844 177.584 0.098 0.000 1.188 481 A CA 1.516 53.635 52.037 0.136 0.000 0.631 481 A CB -0.821 18.260 19.000 0.136 0.000 0.822 481 A HN 0.360 nan 8.150 nan 0.000 0.447 482 I N -2.040 118.573 120.570 0.071 0.000 2.179 482 I HA -0.262 3.917 4.170 0.015 0.000 0.242 482 I C 2.477 178.601 176.117 0.010 0.000 1.088 482 I CA 1.704 63.011 61.300 0.011 0.000 1.357 482 I CB -0.448 37.550 38.000 -0.003 0.000 1.051 482 I HN 0.531 nan 8.210 nan 0.000 0.409 483 Y N 1.793 122.043 120.300 -0.083 0.000 2.053 483 Y HA -0.296 4.263 4.550 0.015 0.000 0.277 483 Y C 2.378 178.212 175.900 -0.110 0.000 1.159 483 Y CA 1.525 59.568 58.100 -0.096 0.000 1.125 483 Y CB -0.846 37.581 38.460 -0.056 0.000 0.969 483 Y HN 0.026 nan 8.280 nan 0.000 0.492 484 L N -0.379 120.780 121.223 -0.107 0.000 1.997 484 L HA -0.358 3.991 4.340 0.015 0.000 0.216 484 L C 2.751 179.451 176.870 -0.284 0.000 1.074 484 L CA 1.670 56.413 54.840 -0.162 0.000 0.763 484 L CB -1.087 41.028 42.059 0.094 0.000 0.890 484 L HN 0.376 nan 8.230 nan 0.000 0.434 485 A N -0.202 122.389 122.820 -0.381 0.000 1.892 485 A HA -0.229 4.100 4.320 0.015 0.000 0.218 485 A C 2.205 179.242 177.584 -0.913 0.000 1.188 485 A CA 1.790 53.280 52.037 -0.911 0.000 0.631 485 A CB -0.814 17.773 19.000 -0.688 0.000 0.822 485 A HN 0.405 nan 8.150 nan 0.000 0.447 486 L N -1.336 119.589 121.223 -0.496 0.000 2.046 486 L HA -0.262 4.087 4.340 0.015 0.000 0.208 486 L C 2.900 179.578 176.870 -0.321 0.000 1.077 486 L CA 1.896 56.524 54.840 -0.353 0.000 0.747 486 L CB -0.508 41.460 42.059 -0.151 0.000 0.896 486 L HN 0.544 nan 8.230 nan 0.000 0.432 487 Q N 0.095 119.684 119.800 -0.353 0.000 2.030 487 Q HA -0.230 4.119 4.340 0.015 0.000 0.204 487 Q C 1.567 177.435 176.000 -0.220 0.000 0.986 487 Q CA 2.049 57.660 55.803 -0.319 0.000 0.843 487 Q CB 0.111 28.576 28.738 -0.454 0.000 0.904 487 Q HN 0.416 nan 8.270 nan 0.000 0.420 488 D N -0.070 120.194 120.400 -0.227 0.000 2.347 488 D HA -0.006 4.643 4.640 0.015 0.000 0.213 488 D C 0.370 176.648 176.300 -0.037 0.000 0.985 488 D CA 0.543 54.503 54.000 -0.068 0.000 0.879 488 D CB 0.009 40.883 40.800 0.124 0.000 0.919 488 D HN 0.242 nan 8.370 nan 0.000 0.526 489 S N -0.343 115.202 115.700 -0.259 0.000 2.645 489 S HA 0.553 5.032 4.470 0.015 0.000 0.266 489 S C 0.878 175.460 174.600 -0.029 0.000 1.258 489 S CA -0.654 57.472 58.200 -0.123 0.000 0.990 489 S CB 1.650 64.584 63.200 -0.443 0.000 0.967 489 S HN 0.112 nan 8.310 nan 0.000 0.556 490 G N -0.544 108.281 108.800 0.041 0.000 2.531 490 G HA2 0.416 4.385 3.960 0.015 0.000 0.253 490 G HA3 0.416 4.385 3.960 0.015 0.000 0.253 490 G C 0.340 175.240 174.900 0.001 0.000 1.439 490 G CA -0.760 44.355 45.100 0.025 0.000 1.056 490 G HN 0.531 nan 8.290 nan 0.000 0.555 491 L N -0.386 120.843 121.223 0.011 0.000 2.456 491 L HA 0.183 4.532 4.340 0.015 0.000 0.224 491 L C 0.959 177.837 176.870 0.014 0.000 1.148 491 L CA 1.166 56.011 54.840 0.008 0.000 0.825 491 L CB -0.393 41.675 42.059 0.015 0.000 0.937 491 L HN 0.442 nan 8.230 nan 0.000 0.450 492 E N -1.437 118.777 120.200 0.023 0.000 2.263 492 E HA 0.583 4.942 4.350 0.015 0.000 0.268 492 E C -1.331 175.297 176.600 0.047 0.000 0.884 492 E CA -0.417 56.003 56.400 0.034 0.000 0.766 492 E CB 2.439 32.161 29.700 0.037 0.000 1.196 492 E HN -0.178 nan 8.360 nan 0.000 0.416 493 V N 1.014 120.955 119.914 0.045 0.000 3.040 493 V HA 0.566 4.695 4.120 0.015 0.000 0.312 493 V C -0.614 175.540 176.094 0.100 0.000 1.115 493 V CA -1.190 61.151 62.300 0.068 0.000 0.998 493 V CB 2.269 34.070 31.823 -0.035 0.000 1.042 493 V HN 0.561 nan 8.190 nan 0.000 0.433 494 N N 1.944 120.727 118.700 0.139 0.000 2.491 494 N HA 0.633 5.382 4.740 0.015 0.000 0.274 494 N C -1.259 174.313 175.510 0.103 0.000 1.023 494 N CA -0.225 52.916 53.050 0.153 0.000 0.902 494 N CB 1.933 40.487 38.487 0.112 0.000 1.267 494 N HN 0.672 nan 8.380 nan 0.000 0.503 495 I N 1.367 121.969 120.570 0.053 0.000 2.441 495 I HA 0.403 4.582 4.170 0.015 0.000 0.295 495 I C -0.089 175.987 176.117 -0.069 0.000 0.994 495 I CA -1.161 60.127 61.300 -0.020 0.000 1.144 495 I CB 2.203 40.166 38.000 -0.061 0.000 1.314 495 I HN 0.027 nan 8.210 nan 0.000 0.445 496 V N 5.559 125.389 119.914 -0.140 0.000 2.444 496 V HA 0.632 4.761 4.120 0.015 0.000 0.294 496 V C -0.568 175.487 176.094 -0.065 0.000 1.022 496 V CA 0.178 62.386 62.300 -0.153 0.000 0.850 496 V CB 1.910 33.542 31.823 -0.317 0.000 0.992 496 V HN 0.899 nan 8.190 nan 0.000 0.426 497 T N 3.161 117.706 114.554 -0.016 0.000 2.907 497 T HA 0.474 4.833 4.350 0.015 0.000 0.290 497 T C 0.155 174.832 174.700 -0.039 0.000 1.066 497 T CA 0.163 62.279 62.100 0.026 0.000 1.012 497 T CB 1.947 70.866 68.868 0.085 0.000 1.184 497 T HN 0.879 nan 8.240 nan 0.000 0.522 498 D N 0.402 120.781 120.400 -0.034 0.000 2.417 498 D HA 0.109 4.758 4.640 0.015 0.000 0.207 498 D C 0.676 177.127 176.300 0.252 0.000 1.075 498 D CA -0.119 53.769 54.000 -0.187 0.000 0.851 498 D CB 0.029 40.727 40.800 -0.170 0.000 0.976 498 D HN 0.306 nan 8.370 nan 0.000 0.505 499 S N 0.656 116.541 115.700 0.308 0.000 2.455 499 S HA 0.040 4.520 4.470 0.015 0.000 0.278 499 S C 1.088 175.897 174.600 0.348 0.000 1.216 499 S CA -0.284 58.108 58.200 0.321 0.000 1.055 499 S CB 1.223 64.555 63.200 0.220 0.000 0.939 499 S HN 0.102 nan 8.310 nan 0.000 0.494 500 Q N 3.439 123.387 119.800 0.247 0.000 2.119 500 Q HA -0.117 4.232 4.340 0.015 0.000 0.201 500 Q C 1.217 177.239 176.000 0.036 0.000 0.972 500 Q CA 1.471 57.252 55.803 -0.038 0.000 0.847 500 Q CB -0.189 28.495 28.738 -0.089 0.000 0.903 500 Q HN 0.986 nan 8.270 nan 0.000 0.433 501 Y N 0.772 121.069 120.300 -0.006 0.000 2.049 501 Y HA -0.313 4.247 4.550 0.016 0.000 0.277 501 Y C 2.122 178.019 175.900 -0.004 0.000 1.143 501 Y CA 1.732 59.833 58.100 0.000 0.000 1.115 501 Y CB -0.772 37.703 38.460 0.024 0.000 0.975 501 Y HN 0.104 nan 8.280 nan 0.000 0.487 502 A N 0.334 123.135 122.820 -0.030 0.000 1.892 502 A HA -0.259 4.070 4.320 0.015 0.000 0.218 502 A C 2.358 179.864 177.584 -0.131 0.000 1.188 502 A CA 2.057 54.000 52.037 -0.156 0.000 0.631 502 A CB -1.489 17.503 19.000 -0.014 0.000 0.822 502 A HN 0.624 nan 8.150 nan 0.000 0.447 503 L N -0.253 120.941 121.223 -0.049 0.000 2.043 503 L HA -0.127 4.222 4.340 0.015 0.000 0.212 503 L C 2.536 179.355 176.870 -0.086 0.000 1.075 503 L CA 2.165 56.968 54.840 -0.061 0.000 0.752 503 L CB -0.705 41.316 42.059 -0.063 0.000 0.891 503 L HN 0.387 nan 8.230 nan 0.000 0.432 504 G N -0.278 108.464 108.800 -0.096 0.000 2.446 504 G HA2 -0.272 3.698 3.960 0.015 0.000 0.217 504 G HA3 -0.272 3.698 3.960 0.015 0.000 0.217 504 G C 1.536 176.410 174.900 -0.044 0.000 1.168 504 G CA 1.287 46.353 45.100 -0.057 0.000 0.771 504 G HN 0.451 nan 8.290 nan 0.000 0.551 505 I N 0.194 120.667 120.570 -0.162 0.000 2.090 505 I HA -0.149 4.031 4.170 0.015 0.000 0.236 505 I C 2.643 178.684 176.117 -0.126 0.000 1.064 505 I CA 0.948 62.115 61.300 -0.221 0.000 1.324 505 I CB -0.349 37.352 38.000 -0.498 0.000 1.044 505 I HN 0.072 nan 8.210 nan 0.000 0.399 506 I N 0.563 121.061 120.570 -0.121 0.000 2.208 506 I HA -0.314 3.865 4.170 0.015 0.000 0.245 506 I C 2.615 178.751 176.117 0.032 0.000 1.097 506 I CA 1.512 62.793 61.300 -0.030 0.000 1.363 506 I CB -0.604 37.370 38.000 -0.044 0.000 1.051 506 I HN 0.246 nan 8.210 nan 0.000 0.413 507 Q N -0.109 119.691 119.800 -0.001 0.000 2.181 507 Q HA -0.180 4.169 4.340 0.015 0.000 0.205 507 Q C 2.203 178.231 176.000 0.045 0.000 0.980 507 Q CA 1.608 57.419 55.803 0.014 0.000 0.862 507 Q CB -0.203 28.531 28.738 -0.007 0.000 0.905 507 Q HN 0.607 nan 8.270 nan 0.000 0.429 508 A N -0.013 122.857 122.820 0.083 0.000 2.168 508 A HA -0.111 4.218 4.320 0.015 0.000 0.215 508 A C 0.185 177.838 177.584 0.116 0.000 1.152 508 A CA 0.489 52.599 52.037 0.121 0.000 0.716 508 A CB -0.043 19.066 19.000 0.182 0.000 0.794 508 A HN 0.495 nan 8.150 nan 0.000 0.465 509 Q N -1.285 118.566 119.800 0.086 0.000 2.459 509 Q HA -0.119 4.230 4.340 0.015 0.000 0.322 509 Q C -2.377 173.632 176.000 0.015 0.000 1.427 509 Q CA 0.380 56.200 55.803 0.029 0.000 0.861 509 Q CB -1.775 26.877 28.738 -0.144 0.000 1.137 509 Q HN 0.607 nan 8.270 nan 0.000 0.394 510 P HA 0.032 nan 4.420 nan 0.000 0.274 510 P C -0.013 177.352 177.300 0.109 0.000 1.246 510 P CA 0.310 63.445 63.100 0.059 0.000 0.795 510 P CB 0.639 32.382 31.700 0.072 0.000 1.006 511 D N -1.774 118.644 120.400 0.030 0.000 2.527 511 D HA 0.087 4.736 4.640 0.015 0.000 0.224 511 D C 0.072 176.317 176.300 -0.092 0.000 1.217 511 D CA -0.028 53.959 54.000 -0.021 0.000 0.819 511 D CB 0.134 40.905 40.800 -0.048 0.000 1.061 511 D HN 0.541 nan 8.370 nan 0.000 0.515 512 Q N -1.923 117.859 119.800 -0.030 0.000 2.527 512 Q HA 0.625 4.975 4.340 0.015 0.000 0.280 512 Q C -1.471 174.548 176.000 0.032 0.000 0.977 512 Q CA -1.001 54.783 55.803 -0.032 0.000 0.837 512 Q CB 1.712 30.431 28.738 -0.032 0.000 1.454 512 Q HN -0.037 nan 8.270 nan 0.000 0.387 513 S N -0.438 115.281 115.700 0.032 0.000 2.615 513 S HA 0.266 4.745 4.470 0.015 0.000 0.269 513 S C -1.018 173.598 174.600 0.027 0.000 1.161 513 S CA -0.314 57.944 58.200 0.096 0.000 0.817 513 S CB 1.619 64.964 63.200 0.243 0.000 1.131 513 S HN 0.757 nan 8.310 nan 0.000 0.467 514 E N 0.610 120.816 120.200 0.009 0.000 2.444 514 E HA 0.233 4.592 4.350 0.015 0.000 0.191 514 E C -0.023 176.585 176.600 0.013 0.000 1.041 514 E CA -0.200 56.196 56.400 -0.008 0.000 0.883 514 E CB 0.564 30.246 29.700 -0.030 0.000 1.024 514 E HN 0.220 nan 8.360 nan 0.000 0.470 515 S N 0.772 116.501 115.700 0.050 0.000 2.437 515 S HA 0.143 4.623 4.470 0.015 0.000 0.305 515 S C 0.546 175.140 174.600 -0.009 0.000 1.109 515 S CA -0.541 57.688 58.200 0.048 0.000 1.099 515 S CB 1.433 64.704 63.200 0.119 0.000 1.004 515 S HN 0.098 nan 8.310 nan 0.000 0.475 516 E N 3.565 123.747 120.200 -0.031 0.000 2.038 516 E HA -0.132 4.227 4.350 0.015 0.000 0.195 516 E C 1.741 178.263 176.600 -0.130 0.000 1.000 516 E CA 1.163 57.522 56.400 -0.069 0.000 0.803 516 E CB -0.236 29.432 29.700 -0.054 0.000 0.750 516 E HN 0.566 nan 8.360 nan 0.000 0.448 517 L N 0.784 121.930 121.223 -0.128 0.000 2.021 517 L HA -0.208 4.141 4.340 0.015 0.000 0.215 517 L C 2.208 178.913 176.870 -0.273 0.000 1.074 517 L CA 1.589 56.298 54.840 -0.219 0.000 0.760 517 L CB -0.683 41.306 42.059 -0.117 0.000 0.889 517 L HN 0.065 nan 8.230 nan 0.000 0.433 518 V N 0.098 119.913 119.914 -0.166 0.000 2.407 518 V HA -0.283 3.846 4.120 0.015 0.000 0.248 518 V C 2.330 178.316 176.094 -0.180 0.000 1.055 518 V CA 1.856 64.052 62.300 -0.172 0.000 1.049 518 V CB -0.829 30.921 31.823 -0.122 0.000 0.662 518 V HN 0.532 nan 8.190 nan 0.000 0.455 519 N N -0.221 118.385 118.700 -0.156 0.000 2.331 519 N HA -0.135 4.615 4.740 0.015 0.000 0.180 519 N C 1.929 177.314 175.510 -0.208 0.000 1.019 519 N CA 1.013 53.968 53.050 -0.159 0.000 0.881 519 N CB -0.085 38.329 38.487 -0.120 0.000 0.972 519 N HN 0.603 nan 8.380 nan 0.000 0.435 520 Q N 0.540 120.164 119.800 -0.293 0.000 2.083 520 Q HA 0.087 4.437 4.340 0.015 0.000 0.198 520 Q C 2.096 177.893 176.000 -0.339 0.000 0.969 520 Q CA 0.780 56.364 55.803 -0.364 0.000 0.838 520 Q CB 0.039 28.378 28.738 -0.664 0.000 0.900 520 Q HN 0.308 nan 8.270 nan 0.000 0.436 521 I N 0.495 120.819 120.570 -0.410 0.000 2.208 521 I HA -0.298 3.881 4.170 0.015 0.000 0.245 521 I C 1.984 177.967 176.117 -0.223 0.000 1.097 521 I CA 1.185 62.345 61.300 -0.233 0.000 1.363 521 I CB -0.179 37.688 38.000 -0.221 0.000 1.051 521 I HN 0.226 nan 8.210 nan 0.000 0.413 522 I N 0.128 120.552 120.570 -0.244 0.000 2.361 522 I HA -0.249 3.930 4.170 0.015 0.000 0.251 522 I C 2.463 178.417 176.117 -0.271 0.000 1.133 522 I CA 1.080 62.209 61.300 -0.286 0.000 1.413 522 I CB -0.438 37.446 38.000 -0.193 0.000 1.073 522 I HN 0.254 nan 8.210 nan 0.000 0.424 523 E N 0.583 120.667 120.200 -0.194 0.000 2.047 523 E HA -0.197 4.162 4.350 0.015 0.000 0.191 523 E C 2.247 178.784 176.600 -0.106 0.000 0.987 523 E CA 1.038 57.355 56.400 -0.138 0.000 0.799 523 E CB -0.204 29.439 29.700 -0.096 0.000 0.752 523 E HN 0.484 nan 8.360 nan 0.000 0.449 524 Q N 0.348 120.097 119.800 -0.084 0.000 2.050 524 Q HA -0.124 4.225 4.340 0.015 0.000 0.202 524 Q C 2.360 178.280 176.000 -0.133 0.000 0.980 524 Q CA 0.677 56.441 55.803 -0.066 0.000 0.840 524 Q CB -0.575 28.155 28.738 -0.014 0.000 0.898 524 Q HN 0.190 nan 8.270 nan 0.000 0.424 525 L N 0.567 121.644 121.223 -0.244 0.000 2.043 525 L HA -0.183 4.166 4.340 0.015 0.000 0.212 525 L C 2.239 178.945 176.870 -0.273 0.000 1.075 525 L CA 1.532 56.134 54.840 -0.397 0.000 0.752 525 L CB -0.766 40.768 42.059 -0.874 0.000 0.891 525 L HN 0.209 nan 8.230 nan 0.000 0.432 526 I N -1.386 119.081 120.570 -0.173 0.000 2.617 526 I HA -0.196 3.983 4.170 0.015 0.000 0.256 526 I C 2.089 178.237 176.117 0.052 0.000 1.167 526 I CA 0.606 61.928 61.300 0.036 0.000 1.469 526 I CB -0.353 37.708 38.000 0.102 0.000 1.098 526 I HN 0.173 nan 8.210 nan 0.000 0.436 527 K N 1.409 121.809 120.400 0.001 0.000 2.167 527 K HA 0.051 4.380 4.320 0.015 0.000 0.203 527 K C 0.693 177.299 176.600 0.010 0.000 1.052 527 K CA 0.541 56.835 56.287 0.012 0.000 0.956 527 K CB -0.133 32.363 32.500 -0.007 0.000 0.735 527 K HN 0.328 nan 8.250 nan 0.000 0.451 528 K N 1.374 121.769 120.400 -0.009 0.000 2.258 528 K HA 0.014 4.343 4.320 0.015 0.000 0.264 528 K C 1.240 177.856 176.600 0.027 0.000 1.007 528 K CA -0.166 56.120 56.287 -0.002 0.000 0.941 528 K CB 0.857 33.340 32.500 -0.028 0.000 0.966 528 K HN -0.056 nan 8.250 nan 0.000 0.480 529 E N 1.954 122.170 120.200 0.027 0.000 2.008 529 E HA -0.049 4.311 4.350 0.015 0.000 0.191 529 E C -0.221 176.408 176.600 0.048 0.000 0.986 529 E CA 1.415 57.838 56.400 0.038 0.000 0.807 529 E CB 0.318 30.036 29.700 0.030 0.000 0.766 529 E HN 0.368 nan 8.360 nan 0.000 0.450 530 K N -0.069 120.358 120.400 0.045 0.000 2.468 530 K HA 0.472 4.802 4.320 0.015 0.000 0.252 530 K C -1.392 175.245 176.600 0.062 0.000 0.932 530 K CA -0.441 55.882 56.287 0.060 0.000 0.794 530 K CB 3.076 35.609 32.500 0.055 0.000 1.241 530 K HN -0.195 nan 8.250 nan 0.000 0.428 531 V N 2.943 122.908 119.914 0.084 0.000 2.668 531 V HA 0.326 4.455 4.120 0.015 0.000 0.304 531 V C -1.618 174.560 176.094 0.141 0.000 1.071 531 V CA -0.965 61.383 62.300 0.079 0.000 0.894 531 V CB 1.509 33.347 31.823 0.024 0.000 1.008 531 V HN 0.749 nan 8.190 nan 0.000 0.425 532 Y N 5.407 125.711 120.300 0.006 0.000 2.350 532 Y HA 0.803 5.362 4.550 0.015 0.000 0.338 532 Y C -1.156 174.744 175.900 0.000 0.000 0.961 532 Y CA -0.893 57.214 58.100 0.011 0.000 1.100 532 Y CB 1.856 40.322 38.460 0.011 0.000 1.179 532 Y HN 0.657 nan 8.280 nan 0.000 0.454 533 L N 6.160 127.090 121.223 -0.489 0.000 2.322 533 L HA 0.958 5.307 4.340 0.015 0.000 0.281 533 L C -1.199 175.325 176.870 -0.578 0.000 1.014 533 L CA -0.271 54.354 54.840 -0.357 0.000 0.815 533 L CB 1.381 43.325 42.059 -0.192 0.000 1.247 533 L HN 0.782 nan 8.230 nan 0.000 0.421 534 A N 4.019 126.667 122.820 -0.287 0.000 2.454 534 A HA 0.719 5.048 4.320 0.015 0.000 0.302 534 A C -2.156 175.472 177.584 0.073 0.000 1.079 534 A CA -0.544 51.419 52.037 -0.124 0.000 0.731 534 A CB 0.999 20.027 19.000 0.047 0.000 1.299 534 A HN 0.847 nan 8.150 nan 0.000 0.413 535 W N 1.701 122.961 121.300 -0.067 0.000 2.761 535 W HA 0.644 5.314 4.660 0.015 0.000 0.340 535 W C -1.192 175.327 176.519 -0.001 0.000 1.072 535 W CA -0.587 56.738 57.345 -0.033 0.000 1.215 535 W CB 1.938 31.376 29.460 -0.037 0.000 1.420 535 W HN 0.960 nan 8.180 nan 0.000 0.519 536 V N 2.785 122.092 119.914 -1.011 0.000 3.007 536 V HA 0.707 4.836 4.120 0.015 0.000 0.311 536 V C -2.553 172.648 176.094 -1.489 0.000 1.120 536 V CA -2.756 58.929 62.300 -1.025 0.000 0.980 536 V CB 1.499 33.079 31.823 -0.406 0.000 1.033 536 V HN 0.544 nan 8.190 nan 0.000 0.429 537 P HA 0.227 nan 4.420 nan 0.000 0.270 537 P C 0.744 177.806 177.300 -0.397 0.000 1.223 537 P CA 0.539 63.280 63.100 -0.597 0.000 0.785 537 P CB 1.175 32.728 31.700 -0.244 0.000 0.923 538 A N 3.056 125.685 122.820 -0.319 0.000 1.841 538 A HA -0.157 4.172 4.320 0.015 0.000 0.216 538 A C 0.892 178.198 177.584 -0.463 0.000 1.199 538 A CA 1.526 53.298 52.037 -0.441 0.000 0.621 538 A CB -1.730 16.904 19.000 -0.609 0.000 0.835 538 A HN 0.739 nan 8.150 nan 0.000 0.445 539 H N 0.000 119.053 119.070 -0.028 0.000 2.539 539 H HA 0.000 4.565 4.556 0.016 0.000 0.296 539 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 539 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496