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 3kle_1_F 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 SMTKILEPFK KQNPDIVIYQ YMDDLYVGSD LEIGQHRTKI DATA SEQUENCE EELRQHLLRW GLTTPDKKHQ XXXXXXXXGY ELHPDKWTVQ PIVLPEKDSW DATA SEQUENCE TVNDIQKLVG KLNWASQIYP GIKVRQLSKL LRGTKALTEV IPLTEEAELE DATA SEQUENCE LAENREILKE PVHGVYYDPS KDLIAEIQKQ GQGQWTYQIY QEPFKNLKTG DATA SEQUENCE KYARMRGAHT NDVKQLTEAV QKITTESIVI WGKTPKFKLP IQKETWETWW DATA SEQUENCE TEYWQATWIP EWEFVNTPPL VKLWYQG 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 0.000 174.624 174.600 0.041 0.000 1.055 3 S CA 0.000 58.222 58.200 0.036 0.000 1.107 3 S CB 0.000 63.223 63.200 0.039 0.000 0.593 4 P HA -0.205 nan 4.420 nan 0.000 0.224 4 P C 0.904 178.234 177.300 0.051 0.000 1.153 4 P CA 1.282 64.407 63.100 0.042 0.000 0.947 4 P CB -0.079 31.645 31.700 0.041 0.000 0.790 5 I N -1.353 119.252 120.570 0.058 0.000 3.584 5 I HA -0.090 4.083 4.170 0.005 0.000 0.260 5 I C 1.129 177.288 176.117 0.069 0.000 1.324 5 I CA 0.885 62.227 61.300 0.070 0.000 1.251 5 I CB 0.275 38.323 38.000 0.080 0.000 1.388 5 I HN 0.033 nan 8.210 nan 0.000 0.665 6 E N 0.159 120.407 120.200 0.080 0.000 2.456 6 E HA 0.485 4.838 4.350 0.005 0.000 0.278 6 E C -1.343 175.314 176.600 0.094 0.000 1.034 6 E CA -0.436 56.011 56.400 0.078 0.000 0.846 6 E CB 2.156 31.899 29.700 0.071 0.000 1.460 6 E HN 0.629 nan 8.360 nan 0.000 0.463 7 T N -2.814 111.795 114.554 0.093 0.000 2.889 7 T HA 0.569 4.922 4.350 0.005 0.000 0.315 7 T C -0.841 173.923 174.700 0.106 0.000 1.291 7 T CA -0.708 61.457 62.100 0.109 0.000 1.028 7 T CB 1.025 69.960 68.868 0.112 0.000 1.235 7 T HN 0.090 nan 8.240 nan 0.000 0.491 8 V N 3.491 123.481 119.914 0.126 0.000 2.394 8 V HA 0.526 4.649 4.120 0.005 0.000 0.282 8 V C -1.984 174.180 176.094 0.116 0.000 1.031 8 V CA -1.832 60.551 62.300 0.139 0.000 0.881 8 V CB 1.091 33.033 31.823 0.199 0.000 0.982 8 V HN 0.858 nan 8.190 nan 0.000 0.451 9 P HA 0.189 nan 4.420 nan 0.000 0.276 9 P C -0.636 176.626 177.300 -0.063 0.000 1.235 9 P CA -0.084 63.038 63.100 0.037 0.000 0.772 9 P CB 1.502 33.235 31.700 0.054 0.000 0.871 10 V N 5.062 124.815 119.914 -0.267 0.000 2.247 10 V HA 0.118 4.241 4.120 0.005 0.000 0.262 10 V C 0.893 176.759 176.094 -0.380 0.000 1.096 10 V CA -0.525 61.330 62.300 -0.743 0.000 0.895 10 V CB -0.235 30.750 31.823 -1.396 0.000 1.141 10 V HN 0.456 nan 8.190 nan 0.000 0.478 11 K N 3.642 123.931 120.400 -0.185 0.000 2.436 11 K HA 0.194 4.517 4.320 0.005 0.000 0.282 11 K C -0.337 176.215 176.600 -0.080 0.000 1.044 11 K CA -0.366 55.888 56.287 -0.055 0.000 1.028 11 K CB 0.711 33.219 32.500 0.012 0.000 0.919 11 K HN 0.307 nan 8.250 nan 0.000 0.474 12 L N 3.241 124.435 121.223 -0.048 0.000 2.375 12 L HA 0.150 4.493 4.340 0.005 0.000 0.271 12 L C -0.020 176.830 176.870 -0.033 0.000 1.107 12 L CA -0.016 54.782 54.840 -0.070 0.000 0.806 12 L CB 0.794 42.768 42.059 -0.141 0.000 1.146 12 L HN 0.430 nan 8.230 nan 0.000 0.447 13 K N 4.397 124.779 120.400 -0.030 0.000 2.436 13 K HA 0.132 4.455 4.320 0.005 0.000 0.275 13 K C -2.197 174.401 176.600 -0.004 0.000 0.999 13 K CA -1.223 55.055 56.287 -0.016 0.000 0.980 13 K CB -0.024 32.464 32.500 -0.020 0.000 0.919 13 K HN 0.474 nan 8.250 nan 0.000 0.484 14 P HA -0.078 nan 4.420 nan 0.000 0.265 14 P C 0.269 177.579 177.300 0.017 0.000 1.187 14 P CA 0.645 63.753 63.100 0.013 0.000 0.766 14 P CB 0.467 32.174 31.700 0.011 0.000 0.820 15 G N 1.692 110.508 108.800 0.027 0.000 2.258 15 G HA2 -0.244 3.719 3.960 0.005 0.000 0.274 15 G HA3 -0.244 3.719 3.960 0.005 0.000 0.274 15 G C -0.006 174.914 174.900 0.034 0.000 1.021 15 G CA -0.226 44.893 45.100 0.032 0.000 0.798 15 G HN 0.400 nan 8.290 nan 0.000 0.507 16 M N 0.405 120.024 119.600 0.032 0.000 2.227 16 M HA 0.420 4.903 4.480 0.005 0.000 0.335 16 M C -0.485 175.844 176.300 0.049 0.000 1.053 16 M CA -0.993 54.323 55.300 0.028 0.000 0.973 16 M CB 1.501 34.098 32.600 -0.004 0.000 1.623 16 M HN 0.234 nan 8.290 nan 0.000 0.434 17 D N 1.620 122.071 120.400 0.084 0.000 2.181 17 D HA 0.623 5.266 4.640 0.005 0.000 0.248 17 D C 0.564 176.964 176.300 0.166 0.000 1.020 17 D CA 0.023 54.126 54.000 0.172 0.000 0.891 17 D CB 1.517 42.425 40.800 0.180 0.000 1.187 17 D HN 0.706 nan 8.370 nan 0.000 0.443 18 G N 1.621 110.593 108.800 0.286 0.000 2.590 18 G HA2 0.263 4.225 3.960 0.005 0.000 0.276 18 G HA3 0.263 4.225 3.960 0.005 0.000 0.276 18 G C -2.196 172.868 174.900 0.274 0.000 1.337 18 G CA -0.720 44.431 45.100 0.086 0.000 1.030 18 G HN 0.527 nan 8.290 nan 0.000 0.534 19 P HA 0.377 nan 4.420 nan 0.000 0.287 19 P C -1.358 176.117 177.300 0.292 0.000 1.270 19 P CA -0.503 62.737 63.100 0.234 0.000 0.844 19 P CB 1.651 33.460 31.700 0.181 0.000 1.068 20 K N 1.420 121.937 120.400 0.196 0.000 2.814 20 K HA 0.407 4.730 4.320 0.005 0.000 0.205 20 K C -1.122 175.546 176.600 0.114 0.000 1.093 20 K CA -0.517 55.856 56.287 0.142 0.000 1.035 20 K CB 1.523 34.079 32.500 0.094 0.000 1.220 20 K HN 0.158 nan 8.250 nan 0.000 0.576 21 V N 2.441 122.425 119.914 0.117 0.000 2.459 21 V HA 0.273 4.396 4.120 0.005 0.000 0.295 21 V C 0.116 176.269 176.094 0.100 0.000 1.029 21 V CA -0.917 61.457 62.300 0.122 0.000 0.874 21 V CB 1.736 33.650 31.823 0.151 0.000 0.985 21 V HN 0.497 nan 8.190 nan 0.000 0.438 22 K N 2.294 122.760 120.400 0.109 0.000 2.319 22 K HA 0.236 4.559 4.320 0.005 0.000 0.265 22 K C -0.058 176.595 176.600 0.088 0.000 1.000 22 K CA -0.312 56.025 56.287 0.085 0.000 0.943 22 K CB 0.495 33.048 32.500 0.090 0.000 0.950 22 K HN 0.614 nan 8.250 nan 0.000 0.485 23 Q N 2.756 122.564 119.800 0.014 0.000 2.288 23 Q HA 0.080 4.423 4.340 0.005 0.000 0.254 23 Q C -1.344 174.671 176.000 0.025 0.000 0.932 23 Q CA -0.287 55.459 55.803 -0.097 0.000 0.902 23 Q CB 0.617 29.291 28.738 -0.107 0.000 1.203 23 Q HN 0.393 nan 8.270 nan 0.000 0.415 24 W N 4.893 126.184 121.300 -0.016 0.000 2.338 24 W HA 0.420 5.083 4.660 0.005 0.000 0.307 24 W C -2.251 174.223 176.519 -0.074 0.000 1.167 24 W CA -2.747 54.565 57.345 -0.054 0.000 1.208 24 W CB -0.349 29.058 29.460 -0.088 0.000 1.228 24 W HN 0.573 nan 8.180 nan 0.000 0.499 25 P HA -0.049 nan 4.420 nan 0.000 0.259 25 P C -0.246 177.083 177.300 0.048 0.000 1.163 25 P CA 0.812 63.943 63.100 0.052 0.000 0.760 25 P CB 0.983 32.693 31.700 0.018 0.000 0.762 26 L N 2.803 124.029 121.223 0.005 0.000 2.358 26 L HA 0.456 4.799 4.340 0.005 0.000 0.268 26 L C 1.496 178.343 176.870 -0.039 0.000 1.032 26 L CA -0.880 53.955 54.840 -0.009 0.000 0.805 26 L CB 1.204 43.243 42.059 -0.033 0.000 1.253 26 L HN 0.353 nan 8.230 nan 0.000 0.452 27 T N -3.187 111.335 114.554 -0.053 0.000 2.788 27 T HA 0.089 4.442 4.350 0.005 0.000 0.280 27 T C 0.821 175.474 174.700 -0.079 0.000 0.984 27 T CA -0.519 61.547 62.100 -0.057 0.000 0.972 27 T CB 1.412 70.254 68.868 -0.044 0.000 1.039 27 T HN 0.672 nan 8.240 nan 0.000 0.530 28 E N 1.076 121.240 120.200 -0.061 0.000 2.048 28 E HA -0.283 4.070 4.350 0.005 0.000 0.202 28 E C 2.074 178.607 176.600 -0.111 0.000 1.021 28 E CA 2.463 58.824 56.400 -0.065 0.000 0.825 28 E CB -0.364 29.314 29.700 -0.036 0.000 0.756 28 E HN 0.887 nan 8.360 nan 0.000 0.454 29 E N 0.055 120.177 120.200 -0.130 0.000 2.028 29 E HA -0.214 4.139 4.350 0.005 0.000 0.191 29 E C 2.119 178.436 176.600 -0.472 0.000 0.988 29 E CA 0.893 57.151 56.400 -0.238 0.000 0.799 29 E CB -0.357 29.258 29.700 -0.141 0.000 0.755 29 E HN 0.039 nan 8.360 nan 0.000 0.447 30 K N 0.593 120.706 120.400 -0.477 0.000 2.077 30 K HA -0.181 4.142 4.320 0.005 0.000 0.213 30 K C 2.240 178.632 176.600 -0.347 0.000 1.051 30 K CA 1.375 57.352 56.287 -0.517 0.000 0.929 30 K CB -0.375 31.982 32.500 -0.239 0.000 0.715 30 K HN 0.296 nan 8.250 nan 0.000 0.451 31 I N 1.371 121.811 120.570 -0.217 0.000 2.113 31 I HA -0.261 3.912 4.170 0.005 0.000 0.238 31 I C 2.314 178.339 176.117 -0.153 0.000 1.070 31 I CA 1.247 62.461 61.300 -0.143 0.000 1.332 31 I CB -0.963 36.980 38.000 -0.093 0.000 1.044 31 I HN 0.219 nan 8.210 nan 0.000 0.402 32 K N 0.890 121.192 120.400 -0.162 0.000 2.013 32 K HA -0.282 4.040 4.320 0.005 0.000 0.225 32 K C 2.150 178.655 176.600 -0.159 0.000 1.056 32 K CA 2.459 58.664 56.287 -0.137 0.000 0.971 32 K CB -0.456 31.966 32.500 -0.130 0.000 0.731 32 K HN 0.369 nan 8.250 nan 0.000 0.450 33 A N 1.056 123.705 122.820 -0.284 0.000 1.948 33 A HA -0.202 4.121 4.320 0.005 0.000 0.220 33 A C 2.161 179.650 177.584 -0.158 0.000 1.177 33 A CA 1.567 53.439 52.037 -0.275 0.000 0.636 33 A CB -0.622 17.962 19.000 -0.694 0.000 0.815 33 A HN 0.349 nan 8.150 nan 0.000 0.449 34 L N -0.375 120.744 121.223 -0.173 0.000 2.093 34 L HA -0.121 4.222 4.340 0.005 0.000 0.208 34 L C 2.375 179.224 176.870 -0.035 0.000 1.085 34 L CA 1.083 55.872 54.840 -0.084 0.000 0.755 34 L CB -0.092 41.923 42.059 -0.075 0.000 0.904 34 L HN 0.256 nan 8.230 nan 0.000 0.435 35 V N -0.468 119.424 119.914 -0.037 0.000 2.427 35 V HA -0.277 3.846 4.120 0.005 0.000 0.248 35 V C 2.351 178.433 176.094 -0.019 0.000 1.051 35 V CA 2.010 64.309 62.300 -0.002 0.000 1.048 35 V CB -0.650 31.168 31.823 -0.008 0.000 0.666 35 V HN 0.565 nan 8.190 nan 0.000 0.456 36 E N 0.549 120.729 120.200 -0.033 0.000 2.015 36 E HA -0.199 4.154 4.350 0.005 0.000 0.191 36 E C 2.308 178.884 176.600 -0.040 0.000 0.991 36 E CA 1.525 57.908 56.400 -0.028 0.000 0.802 36 E CB -0.084 29.607 29.700 -0.016 0.000 0.759 36 E HN 0.408 nan 8.360 nan 0.000 0.447 37 I N 1.485 122.034 120.570 -0.035 0.000 2.185 37 I HA -0.335 3.837 4.170 0.005 0.000 0.246 37 I C 2.617 178.668 176.117 -0.110 0.000 1.088 37 I CA 1.008 62.281 61.300 -0.046 0.000 1.347 37 I CB -1.460 36.527 38.000 -0.022 0.000 1.041 37 I HN 0.408 nan 8.210 nan 0.000 0.415 38 C N 0.741 119.965 119.300 -0.127 0.000 2.450 38 C HA -0.113 4.350 4.460 0.005 0.000 0.279 38 C C 3.050 177.872 174.990 -0.280 0.000 1.335 38 C CA 1.443 60.303 59.018 -0.264 0.000 1.749 38 C CB -1.072 26.498 27.740 -0.282 0.000 1.963 38 C HN 0.663 nan 8.230 nan 0.000 0.501 39 T N -0.637 113.834 114.554 -0.139 0.000 2.708 39 T HA -0.157 4.196 4.350 0.005 0.000 0.266 39 T C 1.558 176.193 174.700 -0.108 0.000 1.037 39 T CA 1.433 63.477 62.100 -0.092 0.000 1.146 39 T CB -0.285 68.560 68.868 -0.038 0.000 0.865 39 T HN 0.438 nan 8.240 nan 0.000 0.435 40 E N 1.514 121.652 120.200 -0.104 0.000 2.015 40 E HA -0.000 4.352 4.350 0.005 0.000 0.191 40 E C 2.365 178.877 176.600 -0.148 0.000 0.991 40 E CA 1.160 57.501 56.400 -0.098 0.000 0.802 40 E CB -0.560 29.096 29.700 -0.074 0.000 0.759 40 E HN 0.584 nan 8.360 nan 0.000 0.447 41 M N 0.532 120.005 119.600 -0.210 0.000 2.192 41 M HA -0.224 4.259 4.480 0.005 0.000 0.259 41 M C 2.265 178.405 176.300 -0.267 0.000 1.071 41 M CA 1.571 56.693 55.300 -0.298 0.000 1.082 41 M CB -0.407 31.953 32.600 -0.401 0.000 1.373 41 M HN 0.119 nan 8.290 nan 0.000 0.408 42 E N 0.661 120.712 120.200 -0.249 0.000 2.216 42 E HA -0.172 4.181 4.350 0.005 0.000 0.192 42 E C 1.957 178.496 176.600 -0.102 0.000 0.988 42 E CA 0.905 57.195 56.400 -0.183 0.000 0.834 42 E CB 0.174 29.774 29.700 -0.165 0.000 0.772 42 E HN 0.441 nan 8.360 nan 0.000 0.479 43 K N 0.586 120.929 120.400 -0.094 0.000 2.044 43 K HA -0.073 4.250 4.320 0.005 0.000 0.204 43 K C 1.435 178.002 176.600 -0.056 0.000 1.049 43 K CA 1.171 57.423 56.287 -0.059 0.000 0.945 43 K CB 0.180 32.649 32.500 -0.051 0.000 0.724 43 K HN 0.037 nan 8.250 nan 0.000 0.440 44 E N -0.389 119.765 120.200 -0.076 0.000 2.505 44 E HA 0.005 4.358 4.350 0.005 0.000 0.197 44 E C 0.516 177.080 176.600 -0.061 0.000 1.111 44 E CA 0.363 56.725 56.400 -0.063 0.000 0.887 44 E CB 0.090 29.741 29.700 -0.082 0.000 0.913 44 E HN 0.583 nan 8.360 nan 0.000 0.517 45 G N 1.729 110.489 108.800 -0.066 0.000 2.187 45 G HA2 -0.367 3.595 3.960 0.005 0.000 0.261 45 G HA3 -0.367 3.595 3.960 0.005 0.000 0.261 45 G C 1.042 175.907 174.900 -0.058 0.000 1.000 45 G CA 0.812 45.884 45.100 -0.047 0.000 0.718 45 G HN 0.182 nan 8.290 nan 0.000 0.519 46 K N -0.284 120.037 120.400 -0.132 0.000 2.025 46 K HA 0.078 4.400 4.320 0.005 0.000 0.207 46 K C 1.745 178.253 176.600 -0.153 0.000 1.049 46 K CA 1.741 57.928 56.287 -0.167 0.000 0.933 46 K CB -0.154 32.099 32.500 -0.412 0.000 0.714 46 K HN 0.882 nan 8.250 nan 0.000 0.438 47 I N -2.684 117.748 120.570 -0.231 0.000 3.002 47 I HA 0.412 4.585 4.170 0.005 0.000 0.310 47 I C -0.725 175.341 176.117 -0.084 0.000 1.087 47 I CA -0.896 60.285 61.300 -0.199 0.000 1.017 47 I CB 2.461 40.243 38.000 -0.364 0.000 1.226 47 I HN -0.279 nan 8.210 nan 0.000 0.443 48 S N 1.341 117.048 115.700 0.011 0.000 2.569 48 S HA 0.462 4.935 4.470 0.005 0.000 0.280 48 S C -0.887 173.791 174.600 0.130 0.000 1.111 48 S CA -0.983 57.253 58.200 0.060 0.000 0.887 48 S CB 1.943 65.162 63.200 0.031 0.000 1.095 48 S HN 0.494 nan 8.310 nan 0.000 0.476 49 K N 2.006 122.466 120.400 0.101 0.000 2.298 49 K HA 0.441 4.763 4.320 0.005 0.000 0.280 49 K C -0.182 176.361 176.600 -0.094 0.000 1.032 49 K CA -0.028 56.232 56.287 -0.045 0.000 0.958 49 K CB 0.274 32.706 32.500 -0.113 0.000 0.978 49 K HN 0.566 nan 8.250 nan 0.000 0.472 50 I N -1.677 118.795 120.570 -0.164 0.000 3.067 50 I HA 0.623 4.796 4.170 0.005 0.000 0.312 50 I C 0.390 176.414 176.117 -0.155 0.000 1.073 50 I CA -1.122 60.102 61.300 -0.127 0.000 1.016 50 I CB 1.852 39.790 38.000 -0.105 0.000 1.227 50 I HN 0.549 nan 8.210 nan 0.000 0.456 51 G N 0.643 109.372 108.800 -0.118 0.000 2.890 51 G HA2 0.584 4.547 3.960 0.005 0.000 0.189 51 G HA3 0.584 4.547 3.960 0.005 0.000 0.189 51 G C -2.178 172.655 174.900 -0.112 0.000 1.342 51 G CA -0.876 44.154 45.100 -0.117 0.000 1.026 51 G HN 0.577 nan 8.290 nan 0.000 0.579 52 P HA 0.104 nan 4.420 nan 0.000 0.267 52 P C 1.030 178.273 177.300 -0.095 0.000 1.289 52 P CA 0.372 63.414 63.100 -0.097 0.000 0.866 52 P CB 0.649 32.296 31.700 -0.088 0.000 1.309 53 E N 0.015 120.163 120.200 -0.087 0.000 2.268 53 E HA -0.117 4.236 4.350 0.005 0.000 0.195 53 E C 0.531 177.069 176.600 -0.103 0.000 0.995 53 E CA 0.548 56.898 56.400 -0.084 0.000 0.836 53 E CB -1.002 28.657 29.700 -0.068 0.000 0.763 53 E HN 0.145 nan 8.360 nan 0.000 0.491 54 N N 2.642 121.281 118.700 -0.103 0.000 2.430 54 N HA 0.046 4.789 4.740 0.005 0.000 0.265 54 N C -1.726 173.674 175.510 -0.183 0.000 1.100 54 N CA -1.662 51.322 53.050 -0.109 0.000 0.961 54 N CB 1.392 39.844 38.487 -0.058 0.000 1.075 54 N HN -0.068 nan 8.380 nan 0.000 0.478 55 P HA 0.080 nan 4.420 nan 0.000 0.257 55 P C -0.764 176.212 177.300 -0.539 0.000 1.281 55 P CA 0.235 63.048 63.100 -0.478 0.000 0.826 55 P CB 0.037 31.384 31.700 -0.588 0.000 1.237 56 Y N 0.318 120.590 120.300 -0.046 0.000 2.534 56 Y HA 0.603 5.155 4.550 0.004 0.000 0.329 56 Y C 0.799 176.705 175.900 0.010 0.000 1.154 56 Y CA -0.743 57.355 58.100 -0.003 0.000 1.192 56 Y CB 0.950 39.411 38.460 0.001 0.000 1.275 56 Y HN -0.174 nan 8.280 nan 0.000 0.491 57 N N -1.410 117.424 118.700 0.222 0.000 2.961 57 N HA 0.658 5.401 4.740 0.005 0.000 0.245 57 N C -1.984 173.606 175.510 0.134 0.000 1.404 57 N CA -0.567 52.568 53.050 0.142 0.000 0.880 57 N CB 2.111 40.643 38.487 0.075 0.000 1.461 57 N HN 0.608 nan 8.380 nan 0.000 0.510 58 T N 1.249 115.854 114.554 0.085 0.000 2.982 58 T HA 0.522 4.875 4.350 0.005 0.000 0.321 58 T C -2.990 171.675 174.700 -0.058 0.000 1.229 58 T CA -0.718 61.383 62.100 0.002 0.000 1.044 58 T CB 2.320 71.106 68.868 -0.137 0.000 1.184 58 T HN 0.332 nan 8.240 nan 0.000 0.477 59 P HA 0.586 nan 4.420 nan 0.000 0.279 59 P C -1.007 176.105 177.300 -0.314 0.000 1.252 59 P CA -0.563 62.343 63.100 -0.323 0.000 0.811 59 P CB 1.183 32.542 31.700 -0.568 0.000 1.035 60 V N -1.277 118.408 119.914 -0.382 0.000 3.114 60 V HA 0.886 5.009 4.120 0.005 0.000 0.308 60 V C -0.802 175.245 176.094 -0.078 0.000 1.168 60 V CA -0.848 61.357 62.300 -0.158 0.000 1.015 60 V CB 1.684 33.422 31.823 -0.142 0.000 1.050 60 V HN 0.702 nan 8.190 nan 0.000 0.433 61 F N -0.226 119.571 119.950 -0.255 0.000 3.169 61 F HA 1.051 5.581 4.527 0.004 0.000 0.325 61 F C -0.492 175.292 175.800 -0.027 0.000 1.175 61 F CA -1.028 56.876 58.000 -0.161 0.000 0.887 61 F CB 0.656 39.602 39.000 -0.091 0.000 1.457 61 F HN 1.089 nan 8.300 nan 0.000 0.496 62 A N 0.448 123.270 122.820 0.003 0.000 2.485 62 A HA 0.966 5.288 4.320 0.005 0.000 0.292 62 A C -1.149 176.587 177.584 0.252 0.000 1.147 62 A CA -0.451 51.589 52.037 0.004 0.000 0.750 62 A CB 1.779 20.784 19.000 0.008 0.000 1.331 62 A HN 1.494 nan 8.150 nan 0.000 0.419 63 I N -2.663 118.151 120.570 0.407 0.000 3.102 63 I HA 0.695 4.868 4.170 0.005 0.000 0.310 63 I C -1.106 175.062 176.117 0.084 0.000 1.246 63 I CA -0.874 60.653 61.300 0.377 0.000 0.979 63 I CB 2.377 40.488 38.000 0.186 0.000 1.267 63 I HN 0.545 nan 8.210 nan 0.000 0.451 64 K N 3.395 123.637 120.400 -0.263 0.000 2.502 64 K HA 0.493 4.815 4.320 0.005 0.000 0.254 64 K C -1.035 175.400 176.600 -0.275 0.000 0.947 64 K CA -0.662 55.290 56.287 -0.559 0.000 0.834 64 K CB 1.738 33.581 32.500 -1.096 0.000 1.112 64 K HN 0.635 nan 8.250 nan 0.000 0.427 65 K N 2.028 122.298 120.400 -0.217 0.000 2.090 65 K HA 0.160 4.483 4.320 0.005 0.000 0.250 65 K C -0.237 176.281 176.600 -0.136 0.000 1.004 65 K CA -0.715 55.485 56.287 -0.146 0.000 0.919 65 K CB 0.725 33.144 32.500 -0.135 0.000 1.045 65 K HN 0.248 nan 8.250 nan 0.000 0.471 66 K N 1.251 121.590 120.400 -0.101 0.000 2.448 66 K HA -0.094 4.228 4.320 0.005 0.000 0.278 66 K C -0.641 175.901 176.600 -0.098 0.000 1.009 66 K CA 0.906 57.143 56.287 -0.083 0.000 0.995 66 K CB 0.099 32.571 32.500 -0.048 0.000 0.917 66 K HN 0.617 nan 8.250 nan 0.000 0.481 67 D N 0.576 120.924 120.400 -0.087 0.000 3.046 67 D HA -0.176 4.467 4.640 0.005 0.000 0.210 67 D C -1.138 175.100 176.300 -0.103 0.000 1.124 67 D CA 1.712 55.659 54.000 -0.089 0.000 0.986 67 D CB -0.787 39.955 40.800 -0.096 0.000 1.118 67 D HN 0.413 nan 8.370 nan 0.000 0.416 68 S N -1.148 114.479 115.700 -0.123 0.000 2.500 68 S HA 0.606 5.079 4.470 0.005 0.000 0.301 68 S C 0.397 174.892 174.600 -0.176 0.000 1.092 68 S CA -0.716 57.400 58.200 -0.139 0.000 1.030 68 S CB 2.255 65.366 63.200 -0.149 0.000 1.031 68 S HN 0.046 nan 8.310 nan 0.000 0.483 69 T N 2.625 117.082 114.554 -0.162 0.000 3.308 69 T HA 0.276 4.629 4.350 0.005 0.000 0.270 69 T C -0.359 174.220 174.700 -0.202 0.000 0.992 69 T CA -0.395 61.586 62.100 -0.199 0.000 0.931 69 T CB -0.063 68.732 68.868 -0.120 0.000 1.142 69 T HN 0.138 nan 8.240 nan 0.000 0.525 70 K N 0.865 121.137 120.400 -0.214 0.000 2.345 70 K HA 0.354 4.677 4.320 0.005 0.000 0.255 70 K C -1.044 175.454 176.600 -0.171 0.000 0.934 70 K CA -0.643 55.563 56.287 -0.135 0.000 0.801 70 K CB 1.867 34.338 32.500 -0.048 0.000 1.137 70 K HN 0.280 nan 8.250 nan 0.000 0.424 71 W N 2.336 123.628 121.300 -0.013 0.000 2.238 71 W HA 0.272 4.934 4.660 0.004 0.000 0.321 71 W C 1.002 177.506 176.519 -0.026 0.000 1.293 71 W CA -0.236 57.098 57.345 -0.018 0.000 1.204 71 W CB 0.637 30.089 29.460 -0.013 0.000 1.167 71 W HN 0.282 nan 8.180 nan 0.000 0.553 72 R N 3.866 124.496 120.500 0.217 0.000 2.445 72 R HA 0.271 4.614 4.340 0.005 0.000 0.308 72 R C -0.188 176.152 176.300 0.067 0.000 0.961 72 R CA -0.892 55.270 56.100 0.103 0.000 0.862 72 R CB 0.945 31.261 30.300 0.027 0.000 1.144 72 R HN 0.470 nan 8.270 nan 0.000 0.447 73 K N 3.802 124.228 120.400 0.043 0.000 2.382 73 K HA 0.121 4.444 4.320 0.005 0.000 0.275 73 K C -1.268 175.279 176.600 -0.088 0.000 1.009 73 K CA -0.297 55.974 56.287 -0.025 0.000 0.970 73 K CB 0.609 33.115 32.500 0.010 0.000 0.934 73 K HN 0.328 nan 8.250 nan 0.000 0.479 74 L N 5.272 126.349 121.223 -0.242 0.000 2.482 74 L HA 0.332 4.675 4.340 0.005 0.000 0.269 74 L C -1.534 175.194 176.870 -0.237 0.000 0.967 74 L CA -0.599 54.053 54.840 -0.313 0.000 0.851 74 L CB 1.646 43.292 42.059 -0.689 0.000 1.242 74 L HN 0.406 nan 8.230 nan 0.000 0.404 75 V N 3.632 123.486 119.914 -0.101 0.000 2.539 75 V HA 0.361 4.484 4.120 0.005 0.000 0.292 75 V C -0.112 175.970 176.094 -0.020 0.000 1.045 75 V CA -0.516 61.662 62.300 -0.203 0.000 0.945 75 V CB 1.761 33.248 31.823 -0.560 0.000 0.993 75 V HN 0.756 nan 8.190 nan 0.000 0.464 76 D N 2.696 123.097 120.400 0.001 0.000 3.110 76 D HA 0.186 4.829 4.640 0.005 0.000 0.254 76 D C 0.668 177.027 176.300 0.098 0.000 1.283 76 D CA -0.308 53.805 54.000 0.189 0.000 0.944 76 D CB -0.310 40.698 40.800 0.348 0.000 1.066 76 D HN 0.386 nan 8.370 nan 0.000 0.496 77 F N 0.400 120.442 119.950 0.153 0.000 2.788 77 F HA 0.083 4.613 4.527 0.004 0.000 0.300 77 F C 2.276 178.164 175.800 0.147 0.000 1.229 77 F CA 0.166 58.244 58.000 0.129 0.000 1.446 77 F CB -0.307 38.771 39.000 0.130 0.000 1.118 77 F HN 0.203 nan 8.300 nan 0.000 0.579 78 R N 0.575 121.238 120.500 0.271 0.000 2.133 78 R HA -0.272 4.070 4.340 0.005 0.000 0.247 78 R C 2.148 178.553 176.300 0.176 0.000 1.151 78 R CA 2.023 58.230 56.100 0.177 0.000 0.971 78 R CB -0.134 30.201 30.300 0.059 0.000 0.866 78 R HN 0.222 nan 8.270 nan 0.000 0.447 79 E N -0.225 120.082 120.200 0.179 0.000 2.170 79 E HA -0.106 4.247 4.350 0.005 0.000 0.191 79 E C 1.631 178.350 176.600 0.197 0.000 0.981 79 E CA 0.543 57.040 56.400 0.161 0.000 0.830 79 E CB -0.087 29.697 29.700 0.141 0.000 0.775 79 E HN 0.281 nan 8.360 nan 0.000 0.470 80 L N 0.744 122.121 121.223 0.256 0.000 2.109 80 L HA -0.014 4.329 4.340 0.005 0.000 0.207 80 L C 1.452 178.520 176.870 0.331 0.000 1.086 80 L CA 1.575 56.551 54.840 0.228 0.000 0.760 80 L CB -0.698 41.501 42.059 0.234 0.000 0.910 80 L HN 0.098 nan 8.230 nan 0.000 0.437 81 N N 0.321 119.271 118.700 0.417 0.000 2.104 81 N HA -0.227 4.515 4.740 0.005 0.000 0.190 81 N C 1.764 177.624 175.510 0.583 0.000 1.024 81 N CA 1.608 54.988 53.050 0.550 0.000 0.853 81 N CB -0.221 38.456 38.487 0.316 0.000 1.008 81 N HN 0.462 nan 8.380 nan 0.000 0.424 82 K N 0.807 121.425 120.400 0.363 0.000 2.103 82 K HA -0.024 4.298 4.320 0.005 0.000 0.207 82 K C 1.914 178.633 176.600 0.199 0.000 1.048 82 K CA 0.931 57.379 56.287 0.269 0.000 0.930 82 K CB 0.003 32.605 32.500 0.169 0.000 0.716 82 K HN 0.210 nan 8.250 nan 0.000 0.444 83 R N 0.019 120.629 120.500 0.184 0.000 2.276 83 R HA -0.009 4.334 4.340 0.005 0.000 0.196 83 R C 1.225 177.588 176.300 0.105 0.000 0.961 83 R CA 1.211 57.372 56.100 0.101 0.000 1.024 83 R CB 0.238 30.566 30.300 0.048 0.000 0.940 83 R HN 0.220 nan 8.270 nan 0.000 0.480 84 T N -2.751 111.951 114.554 0.248 0.000 3.215 84 T HA 0.080 4.433 4.350 0.005 0.000 0.271 84 T C 1.299 176.026 174.700 0.044 0.000 1.012 84 T CA -0.438 61.828 62.100 0.277 0.000 0.899 84 T CB 0.791 70.014 68.868 0.593 0.000 1.089 84 T HN 0.074 nan 8.240 nan 0.000 0.552 85 Q N 1.724 121.400 119.800 -0.208 0.000 2.020 85 Q HA -0.215 4.127 4.340 0.005 0.000 0.202 85 Q C 1.902 177.318 176.000 -0.972 0.000 0.982 85 Q CA 2.230 57.433 55.803 -0.999 0.000 0.838 85 Q CB -0.350 28.070 28.738 -0.530 0.000 0.899 85 Q HN 0.561 nan 8.270 nan 0.000 0.423 86 D N -0.708 119.433 120.400 -0.431 0.000 2.190 86 D HA -0.212 4.431 4.640 0.005 0.000 0.200 86 D C 1.547 177.699 176.300 -0.245 0.000 0.992 86 D CA 1.193 55.017 54.000 -0.293 0.000 0.854 86 D CB -0.236 40.482 40.800 -0.136 0.000 0.936 86 D HN 0.360 nan 8.370 nan 0.000 0.462 87 F N 0.790 120.531 119.950 -0.350 0.000 2.051 87 F HA -0.097 4.432 4.527 0.004 0.000 0.296 87 F C 1.824 177.500 175.800 -0.207 0.000 1.122 87 F CA 1.891 59.758 58.000 -0.222 0.000 1.201 87 F CB -0.610 38.324 39.000 -0.110 0.000 0.978 87 F HN 0.271 nan 8.300 nan 0.000 0.472 88 W N 0.030 121.239 121.300 -0.151 0.000 3.290 88 W HA 0.204 4.867 4.660 0.004 0.000 0.287 88 W C 1.198 177.605 176.519 -0.187 0.000 1.288 88 W CA 0.626 57.782 57.345 -0.316 0.000 1.725 88 W CB -0.957 28.325 29.460 -0.297 0.000 1.103 88 W HN 0.280 nan 8.180 nan 0.000 0.670 89 E N 0.837 120.778 120.200 -0.432 0.000 2.511 89 E HA 0.047 4.400 4.350 0.005 0.000 0.209 89 E C 1.123 177.622 176.600 -0.168 0.000 0.986 89 E CA 0.246 56.512 56.400 -0.223 0.000 0.974 89 E CB 0.653 30.041 29.700 -0.519 0.000 1.030 89 E HN 0.059 nan 8.360 nan 0.000 0.490 90 V N 0.083 119.866 119.914 -0.219 0.000 3.449 90 V HA -0.044 4.078 4.120 0.005 0.000 0.208 90 V C 1.867 177.870 176.094 -0.151 0.000 1.269 90 V CA -0.050 62.159 62.300 -0.151 0.000 1.301 90 V CB -0.041 31.697 31.823 -0.141 0.000 1.306 90 V HN 0.039 nan 8.190 nan 0.000 0.531 91 Q N 1.169 120.855 119.800 -0.191 0.000 2.014 91 Q HA -0.060 4.283 4.340 0.005 0.000 0.207 91 Q C 0.738 176.594 176.000 -0.239 0.000 0.993 91 Q CA 1.526 57.210 55.803 -0.197 0.000 0.850 91 Q CB -0.313 28.292 28.738 -0.221 0.000 0.916 91 Q HN 0.474 nan 8.270 nan 0.000 0.417 92 L N 0.682 121.684 121.223 -0.368 0.000 2.417 92 L HA 0.557 4.899 4.340 0.005 0.000 0.259 92 L C -0.134 176.611 176.870 -0.209 0.000 1.023 92 L CA -0.701 53.956 54.840 -0.304 0.000 0.901 92 L CB 1.642 43.442 42.059 -0.432 0.000 1.227 92 L HN 0.002 nan 8.230 nan 0.000 0.454 93 G N 2.706 111.445 108.800 -0.101 0.000 2.417 93 G HA2 0.597 4.559 3.960 0.005 0.000 0.320 93 G HA3 0.597 4.559 3.960 0.005 0.000 0.320 93 G C -0.669 174.245 174.900 0.022 0.000 1.204 93 G CA -0.542 44.554 45.100 -0.006 0.000 0.923 93 G HN 0.287 nan 8.290 nan 0.000 0.466 94 I N 4.463 125.054 120.570 0.036 0.000 2.581 94 I HA 0.154 4.326 4.170 0.005 0.000 0.285 94 I C -1.210 175.015 176.117 0.180 0.000 1.129 94 I CA -1.380 59.947 61.300 0.046 0.000 1.397 94 I CB 0.943 38.915 38.000 -0.046 0.000 1.399 94 I HN 0.302 nan 8.210 nan 0.000 0.537 95 P HA 0.120 nan 4.420 nan 0.000 0.279 95 P C -1.101 176.448 177.300 0.415 0.000 1.239 95 P CA -0.258 62.985 63.100 0.237 0.000 0.789 95 P CB 0.687 32.468 31.700 0.135 0.000 0.933 96 H N 4.057 123.268 119.070 0.234 0.000 2.556 96 H HA 0.386 4.945 4.556 0.004 0.000 0.310 96 H C -2.011 173.280 175.328 -0.062 0.000 1.057 96 H CA -1.778 54.268 56.048 -0.002 0.000 1.264 96 H CB 0.563 30.208 29.762 -0.196 0.000 1.404 96 H HN 0.252 nan 8.280 nan 0.000 0.462 97 P HA 0.192 nan 4.420 nan 0.000 0.292 97 P C 0.027 176.954 177.300 -0.622 0.000 1.287 97 P CA -0.564 62.298 63.100 -0.397 0.000 0.800 97 P CB 1.751 33.336 31.700 -0.192 0.000 0.945 98 A N 3.353 125.983 122.820 -0.317 0.000 2.248 98 A HA 0.045 4.368 4.320 0.005 0.000 0.210 98 A C 2.012 179.484 177.584 -0.187 0.000 1.174 98 A CA 1.352 53.258 52.037 -0.218 0.000 0.750 98 A CB -1.177 17.780 19.000 -0.072 0.000 0.780 98 A HN 0.672 nan 8.150 nan 0.000 0.478 99 G N 1.283 109.967 108.800 -0.192 0.000 2.552 99 G HA2 -0.250 3.713 3.960 0.005 0.000 0.216 99 G HA3 -0.250 3.713 3.960 0.005 0.000 0.216 99 G C 1.460 176.296 174.900 -0.106 0.000 1.240 99 G CA 1.153 46.182 45.100 -0.119 0.000 0.796 99 G HN 0.871 nan 8.290 nan 0.000 0.568 100 L N -0.459 120.695 121.223 -0.114 0.000 2.450 100 L HA 0.152 4.494 4.340 0.005 0.000 0.224 100 L C 2.487 179.298 176.870 -0.098 0.000 1.149 100 L CA 1.939 56.735 54.840 -0.074 0.000 0.816 100 L CB -0.496 41.551 42.059 -0.020 0.000 0.932 100 L HN 0.264 nan 8.230 nan 0.000 0.449 101 K N 1.409 121.739 120.400 -0.116 0.000 2.097 101 K HA -0.166 4.157 4.320 0.005 0.000 0.206 101 K C 1.955 178.496 176.600 -0.099 0.000 1.049 101 K CA 1.662 57.891 56.287 -0.098 0.000 0.933 101 K CB 0.076 32.499 32.500 -0.127 0.000 0.717 101 K HN 0.434 nan 8.250 nan 0.000 0.442 102 K N 0.235 120.579 120.400 -0.092 0.000 2.166 102 K HA 0.012 4.335 4.320 0.005 0.000 0.201 102 K C 0.476 177.025 176.600 -0.086 0.000 1.052 102 K CA 0.146 56.386 56.287 -0.079 0.000 0.969 102 K CB 0.117 32.583 32.500 -0.056 0.000 0.761 102 K HN -0.116 nan 8.250 nan 0.000 0.459 103 K N 1.840 122.194 120.400 -0.078 0.000 2.508 103 K HA -0.116 4.206 4.320 0.005 0.000 0.273 103 K C 0.813 177.353 176.600 -0.100 0.000 0.964 103 K CA 0.685 56.935 56.287 -0.062 0.000 0.948 103 K CB 0.327 32.811 32.500 -0.027 0.000 0.917 103 K HN -0.071 nan 8.250 nan 0.000 0.512 104 K N -0.226 120.130 120.400 -0.073 0.000 2.361 104 K HA 0.090 4.413 4.320 0.005 0.000 0.196 104 K C -0.588 175.963 176.600 -0.082 0.000 1.039 104 K CA 0.447 56.679 56.287 -0.092 0.000 1.001 104 K CB 0.388 32.845 32.500 -0.071 0.000 0.795 104 K HN 0.418 nan 8.250 nan 0.000 0.495 105 S N -0.283 115.346 115.700 -0.117 0.000 2.562 105 S HA 0.361 4.833 4.470 0.005 0.000 0.274 105 S C -1.611 172.858 174.600 -0.218 0.000 1.160 105 S CA -0.879 57.185 58.200 -0.227 0.000 0.933 105 S CB 2.189 65.134 63.200 -0.426 0.000 1.100 105 S HN -0.090 nan 8.310 nan 0.000 0.468 106 V N 2.549 122.343 119.914 -0.201 0.000 2.656 106 V HA 0.706 4.829 4.120 0.005 0.000 0.307 106 V C -0.149 175.958 176.094 0.023 0.000 1.051 106 V CA -0.448 61.855 62.300 0.006 0.000 0.893 106 V CB 2.291 34.143 31.823 0.048 0.000 0.999 106 V HN 0.873 nan 8.190 nan 0.000 0.426 107 T N 3.197 117.865 114.554 0.190 0.000 2.887 107 T HA 0.669 5.022 4.350 0.005 0.000 0.288 107 T C -0.745 174.029 174.700 0.123 0.000 1.021 107 T CA -0.421 61.810 62.100 0.219 0.000 1.000 107 T CB 1.930 70.996 68.868 0.329 0.000 1.034 107 T HN 0.378 nan 8.240 nan 0.000 0.467 108 V N 4.082 124.088 119.914 0.153 0.000 2.448 108 V HA 0.502 4.625 4.120 0.005 0.000 0.295 108 V C -0.816 175.239 176.094 -0.066 0.000 1.025 108 V CA -0.932 61.298 62.300 -0.118 0.000 0.859 108 V CB 1.439 33.138 31.823 -0.206 0.000 0.988 108 V HN 0.595 nan 8.190 nan 0.000 0.431 109 L N 3.130 124.261 121.223 -0.153 0.000 2.329 109 L HA 0.508 4.851 4.340 0.005 0.000 0.279 109 L C -0.170 176.608 176.870 -0.153 0.000 1.014 109 L CA -0.258 54.499 54.840 -0.138 0.000 0.814 109 L CB 1.632 43.609 42.059 -0.136 0.000 1.257 109 L HN 0.690 nan 8.230 nan 0.000 0.424 110 D N 1.640 121.952 120.400 -0.146 0.000 2.453 110 D HA 0.208 4.851 4.640 0.005 0.000 0.223 110 D C 0.954 177.140 176.300 -0.191 0.000 1.183 110 D CA -0.160 53.750 54.000 -0.151 0.000 0.933 110 D CB 0.647 41.365 40.800 -0.135 0.000 1.038 110 D HN 0.330 nan 8.370 nan 0.000 0.513 111 V N 1.467 121.245 119.914 -0.227 0.000 3.647 111 V HA 0.327 4.450 4.120 0.005 0.000 0.279 111 V C 2.081 177.864 176.094 -0.518 0.000 1.314 111 V CA 0.513 62.635 62.300 -0.297 0.000 1.125 111 V CB 0.097 31.766 31.823 -0.257 0.000 0.907 111 V HN 0.420 nan 8.190 nan 0.000 0.434 112 G N 0.895 109.394 108.800 -0.502 0.000 2.503 112 G HA2 -0.377 3.586 3.960 0.005 0.000 0.221 112 G HA3 -0.377 3.586 3.960 0.005 0.000 0.221 112 G C 1.308 175.643 174.900 -0.942 0.000 1.131 112 G CA 1.223 45.870 45.100 -0.755 0.000 0.756 112 G HN 0.573 nan 8.290 nan 0.000 0.572 113 D N 1.198 121.223 120.400 -0.625 0.000 2.239 113 D HA -0.162 4.481 4.640 0.005 0.000 0.202 113 D C 2.684 178.602 176.300 -0.636 0.000 0.993 113 D CA 1.200 54.846 54.000 -0.590 0.000 0.874 113 D CB -0.218 40.422 40.800 -0.268 0.000 0.922 113 D HN 0.286 nan 8.370 nan 0.000 0.464 114 A N 0.353 122.732 122.820 -0.736 0.000 1.903 114 A HA -0.262 4.061 4.320 0.005 0.000 0.219 114 A C 1.960 179.147 177.584 -0.662 0.000 1.191 114 A CA 1.881 53.486 52.037 -0.721 0.000 0.638 114 A CB -1.433 16.922 19.000 -1.074 0.000 0.823 114 A HN 0.388 nan 8.150 nan 0.000 0.451 115 Y N -0.999 118.904 120.300 -0.661 0.000 2.298 115 Y HA -0.209 4.344 4.550 0.004 0.000 0.287 115 Y C 1.965 177.798 175.900 -0.111 0.000 1.164 115 Y CA 0.635 58.470 58.100 -0.442 0.000 1.229 115 Y CB -1.283 36.941 38.460 -0.393 0.000 0.977 115 Y HN 0.329 nan 8.280 nan 0.000 0.538 116 F N -0.296 119.696 119.950 0.069 0.000 2.494 116 F HA -0.149 4.381 4.527 0.004 0.000 0.298 116 F C 2.262 178.120 175.800 0.097 0.000 1.106 116 F CA 0.668 58.734 58.000 0.111 0.000 1.452 116 F CB -1.144 37.907 39.000 0.084 0.000 1.085 116 F HN -0.043 nan 8.300 nan 0.000 0.569 117 S N -0.640 115.199 115.700 0.231 0.000 2.368 117 S HA -0.049 4.424 4.470 0.005 0.000 0.224 117 S C 0.995 175.719 174.600 0.206 0.000 1.029 117 S CA 0.497 58.812 58.200 0.191 0.000 0.988 117 S CB -0.250 63.047 63.200 0.162 0.000 0.838 117 S HN -0.012 nan 8.310 nan 0.000 0.462 118 V N 4.776 124.827 119.914 0.229 0.000 2.509 118 V HA 0.293 4.415 4.120 0.005 0.000 0.284 118 V C -2.137 174.088 176.094 0.218 0.000 1.047 118 V CA -2.097 60.338 62.300 0.226 0.000 0.952 118 V CB 1.148 33.125 31.823 0.256 0.000 0.988 118 V HN 0.202 nan 8.190 nan 0.000 0.469 119 P HA 0.269 nan 4.420 nan 0.000 0.282 119 P C -0.708 176.707 177.300 0.193 0.000 1.249 119 P CA -0.394 62.814 63.100 0.180 0.000 0.806 119 P CB 1.490 33.276 31.700 0.142 0.000 0.984 120 L N 2.196 123.545 121.223 0.210 0.000 2.375 120 L HA 0.240 4.583 4.340 0.005 0.000 0.271 120 L C 0.855 177.838 176.870 0.188 0.000 1.107 120 L CA -0.500 54.475 54.840 0.226 0.000 0.806 120 L CB 0.678 42.894 42.059 0.261 0.000 1.146 120 L HN 0.423 nan 8.230 nan 0.000 0.447 121 D N 1.668 122.177 120.400 0.182 0.000 2.478 121 D HA -0.152 4.490 4.640 0.005 0.000 0.234 121 D C 0.876 177.267 176.300 0.151 0.000 1.154 121 D CA 0.416 54.506 54.000 0.151 0.000 0.874 121 D CB 1.019 41.898 40.800 0.133 0.000 1.198 121 D HN 0.556 nan 8.370 nan 0.000 0.455 122 E N 1.662 121.930 120.200 0.113 0.000 2.047 122 E HA -0.174 4.179 4.350 0.005 0.000 0.191 122 E C 0.990 177.638 176.600 0.081 0.000 0.987 122 E CA 1.833 58.286 56.400 0.088 0.000 0.799 122 E CB -0.098 29.642 29.700 0.066 0.000 0.752 122 E HN 0.577 nan 8.360 nan 0.000 0.449 123 D N -0.241 120.217 120.400 0.096 0.000 2.097 123 D HA -0.166 4.477 4.640 0.005 0.000 0.195 123 D C 1.565 177.945 176.300 0.132 0.000 0.989 123 D CA 1.059 55.116 54.000 0.094 0.000 0.827 123 D CB -0.549 40.319 40.800 0.114 0.000 0.966 123 D HN 0.248 nan 8.370 nan 0.000 0.456 124 F N 1.351 121.329 119.950 0.046 0.000 2.451 124 F HA -0.007 4.522 4.527 0.004 0.000 0.299 124 F C 2.065 177.898 175.800 0.055 0.000 1.101 124 F CA 0.771 58.825 58.000 0.090 0.000 1.436 124 F CB 0.056 39.004 39.000 -0.085 0.000 1.074 124 F HN -0.207 nan 8.300 nan 0.000 0.553 125 R N 0.870 121.379 120.500 0.015 0.000 2.091 125 R HA -0.228 4.115 4.340 0.005 0.000 0.238 125 R C 2.354 178.556 176.300 -0.164 0.000 1.136 125 R CA 1.977 58.052 56.100 -0.041 0.000 0.959 125 R CB -0.400 29.930 30.300 0.050 0.000 0.856 125 R HN 0.402 nan 8.270 nan 0.000 0.437 126 K N -0.336 119.902 120.400 -0.269 0.000 2.189 126 K HA -0.232 4.091 4.320 0.005 0.000 0.207 126 K C 1.301 177.650 176.600 -0.419 0.000 1.046 126 K CA 2.004 58.089 56.287 -0.336 0.000 0.928 126 K CB -0.541 31.689 32.500 -0.451 0.000 0.720 126 K HN 0.284 nan 8.250 nan 0.000 0.458 127 Y N 2.211 122.218 120.300 -0.488 0.000 2.561 127 Y HA -0.024 4.528 4.550 0.005 0.000 0.291 127 Y C 2.130 177.857 175.900 -0.288 0.000 1.141 127 Y CA 1.113 58.845 58.100 -0.613 0.000 1.303 127 Y CB -0.227 37.591 38.460 -1.071 0.000 1.015 127 Y HN 0.308 nan 8.280 nan 0.000 0.547 128 T N -2.231 112.308 114.554 -0.025 0.000 3.188 128 T HA 0.468 4.821 4.350 0.005 0.000 0.250 128 T C 0.888 175.875 174.700 0.479 0.000 1.077 128 T CA -0.011 62.276 62.100 0.312 0.000 0.967 128 T CB -0.601 68.443 68.868 0.295 0.000 1.006 128 T HN 0.214 nan 8.240 nan 0.000 0.552 129 A N 1.876 124.872 122.820 0.293 0.000 2.520 129 A HA 0.526 4.849 4.320 0.005 0.000 0.235 129 A C -0.040 177.756 177.584 0.354 0.000 1.065 129 A CA -0.316 51.877 52.037 0.259 0.000 0.764 129 A CB -0.459 18.616 19.000 0.125 0.000 1.002 129 A HN 0.826 nan 8.150 nan 0.000 0.502 130 F N -1.504 118.490 119.950 0.074 0.000 2.654 130 F HA 0.721 5.251 4.527 0.004 0.000 0.308 130 F C -0.607 175.197 175.800 0.006 0.000 1.108 130 F CA -0.854 57.158 58.000 0.020 0.000 0.957 130 F CB 1.202 40.212 39.000 0.018 0.000 1.309 130 F HN 0.325 nan 8.300 nan 0.000 0.446 131 T N 3.697 118.252 114.554 0.002 0.000 2.840 131 T HA 0.569 4.922 4.350 0.005 0.000 0.287 131 T C -0.348 174.328 174.700 -0.040 0.000 0.991 131 T CA -0.371 61.657 62.100 -0.119 0.000 0.964 131 T CB 1.034 69.840 68.868 -0.103 0.000 0.954 131 T HN 0.592 nan 8.240 nan 0.000 0.438 132 I N 6.591 127.131 120.570 -0.051 0.000 2.371 132 I HA 0.282 4.454 4.170 0.005 0.000 0.290 132 I C -1.667 174.422 176.117 -0.046 0.000 1.028 132 I CA -2.106 59.198 61.300 0.006 0.000 1.345 132 I CB 1.146 39.187 38.000 0.069 0.000 1.407 132 I HN 0.339 nan 8.210 nan 0.000 0.501 133 P HA 0.189 nan 4.420 nan 0.000 0.282 133 P C -0.933 176.340 177.300 -0.045 0.000 1.287 133 P CA -0.423 62.648 63.100 -0.048 0.000 0.792 133 P CB 1.285 32.959 31.700 -0.044 0.000 1.163 134 S N -0.919 114.755 115.700 -0.043 0.000 2.548 134 S HA 0.518 4.991 4.470 0.005 0.000 0.286 134 S C 0.019 174.597 174.600 -0.036 0.000 1.098 134 S CA -0.952 57.224 58.200 -0.041 0.000 0.930 134 S CB 0.512 63.687 63.200 -0.042 0.000 1.070 134 S HN 0.266 nan 8.310 nan 0.000 0.480 135 I N 2.781 123.329 120.570 -0.036 0.000 2.752 135 I HA 0.080 4.252 4.170 0.005 0.000 0.287 135 I C 1.369 177.469 176.117 -0.028 0.000 1.188 135 I CA 0.224 61.505 61.300 -0.032 0.000 1.427 135 I CB -0.242 37.739 38.000 -0.032 0.000 1.365 135 I HN 1.069 nan 8.210 nan 0.000 0.585 136 N N 4.859 123.545 118.700 -0.025 0.000 2.644 136 N HA -0.313 4.430 4.740 0.005 0.000 0.248 136 N C -0.182 175.314 175.510 -0.023 0.000 1.150 136 N CA 1.197 54.234 53.050 -0.022 0.000 0.727 136 N CB -0.897 37.579 38.487 -0.019 0.000 1.091 136 N HN 0.844 nan 8.380 nan 0.000 0.556 137 N N -1.153 117.531 118.700 -0.027 0.000 2.708 137 N HA -0.206 4.537 4.740 0.005 0.000 0.255 137 N C 0.128 175.621 175.510 -0.029 0.000 1.046 137 N CA 1.104 54.137 53.050 -0.029 0.000 0.715 137 N CB -0.745 37.726 38.487 -0.026 0.000 0.895 137 N HN 0.683 nan 8.380 nan 0.000 0.545 138 E N -0.300 119.881 120.200 -0.030 0.000 2.072 138 E HA -0.078 4.274 4.350 0.005 0.000 0.191 138 E C 1.089 177.668 176.600 -0.034 0.000 0.985 138 E CA 1.196 57.578 56.400 -0.030 0.000 0.801 138 E CB 0.193 29.876 29.700 -0.029 0.000 0.750 138 E HN 0.473 nan 8.360 nan 0.000 0.452 139 T N 0.279 114.809 114.554 -0.040 0.000 2.903 139 T HA 0.288 4.641 4.350 0.005 0.000 0.299 139 T C -2.836 171.831 174.700 -0.056 0.000 1.093 139 T CA -2.327 59.745 62.100 -0.048 0.000 1.002 139 T CB 1.824 70.660 68.868 -0.052 0.000 1.127 139 T HN -0.210 nan 8.240 nan 0.000 0.488 140 P HA 0.248 nan 4.420 nan 0.000 0.268 140 P C 0.569 177.815 177.300 -0.090 0.000 1.204 140 P CA -0.015 63.043 63.100 -0.070 0.000 0.768 140 P CB 0.046 31.703 31.700 -0.072 0.000 0.842 141 G N 4.045 112.790 108.800 -0.091 0.000 2.257 141 G HA2 0.104 4.067 3.960 0.005 0.000 0.235 141 G HA3 0.104 4.067 3.960 0.005 0.000 0.235 141 G C 0.289 175.085 174.900 -0.173 0.000 1.225 141 G CA -0.446 44.584 45.100 -0.115 0.000 0.878 141 G HN 0.424 nan 8.290 nan 0.000 0.505 142 I N 1.725 122.162 120.570 -0.221 0.000 2.428 142 I HA 0.348 4.521 4.170 0.005 0.000 0.289 142 I C 0.764 176.566 176.117 -0.525 0.000 1.019 142 I CA -0.265 60.809 61.300 -0.378 0.000 1.351 142 I CB 1.221 38.963 38.000 -0.430 0.000 1.412 142 I HN 0.454 nan 8.210 nan 0.000 0.513 143 R N 5.083 125.212 120.500 -0.619 0.000 2.562 143 R HA 0.658 5.000 4.340 0.005 0.000 0.298 143 R C -1.462 174.366 176.300 -0.787 0.000 0.961 143 R CA -0.570 55.166 56.100 -0.606 0.000 0.881 143 R CB 2.027 32.120 30.300 -0.344 0.000 1.159 143 R HN 0.406 nan 8.270 nan 0.000 0.450 144 Y N 0.193 120.064 120.300 -0.714 0.000 2.638 144 Y HA 0.352 4.904 4.550 0.004 0.000 0.339 144 Y C -0.410 175.236 175.900 -0.423 0.000 1.084 144 Y CA -0.990 56.731 58.100 -0.632 0.000 1.068 144 Y CB 2.211 40.173 38.460 -0.829 0.000 1.294 144 Y HN 0.462 nan 8.280 nan 0.000 0.480 145 Q N -0.141 119.728 119.800 0.114 0.000 2.340 145 Q HA 0.494 4.837 4.340 0.005 0.000 0.276 145 Q C -2.087 174.075 176.000 0.269 0.000 1.048 145 Q CA -1.055 54.913 55.803 0.275 0.000 0.832 145 Q CB 1.898 30.722 28.738 0.142 0.000 1.373 145 Q HN 0.617 nan 8.270 nan 0.000 0.409 146 Y N 1.554 122.021 120.300 0.279 0.000 2.357 146 Y HA 0.120 4.673 4.550 0.004 0.000 0.340 146 Y C 0.589 176.574 175.900 0.142 0.000 1.260 146 Y CA 0.641 58.864 58.100 0.206 0.000 1.425 146 Y CB 0.892 39.489 38.460 0.228 0.000 1.326 146 Y HN 0.809 nan 8.280 nan 0.000 0.580 147 N N -0.518 118.342 118.700 0.266 0.000 2.159 147 N HA 0.221 4.963 4.740 0.005 0.000 0.217 147 N C -1.392 174.254 175.510 0.227 0.000 1.223 147 N CA -0.007 53.157 53.050 0.191 0.000 0.896 147 N CB 1.171 39.725 38.487 0.111 0.000 1.064 147 N HN 0.307 nan 8.380 nan 0.000 0.518 148 V N -2.304 117.804 119.914 0.323 0.000 3.159 148 V HA 0.507 4.630 4.120 0.005 0.000 0.308 148 V C -0.331 176.003 176.094 0.400 0.000 1.190 148 V CA -1.388 61.116 62.300 0.339 0.000 1.037 148 V CB 1.492 33.524 31.823 0.348 0.000 1.060 148 V HN -0.085 nan 8.190 nan 0.000 0.437 149 L N 3.733 125.157 121.223 0.335 0.000 2.640 149 L HA 0.232 4.575 4.340 0.005 0.000 0.280 149 L C -1.983 175.044 176.870 0.262 0.000 1.229 149 L CA -0.528 54.473 54.840 0.269 0.000 0.919 149 L CB 0.191 42.345 42.059 0.158 0.000 1.168 149 L HN 0.582 nan 8.230 nan 0.000 0.496 150 P HA 0.174 nan 4.420 nan 0.000 0.290 150 P C -1.426 175.853 177.300 -0.034 0.000 1.283 150 P CA -0.869 62.116 63.100 -0.192 0.000 0.869 150 P CB 1.085 32.216 31.700 -0.948 0.000 1.100 151 Q N 0.840 120.676 119.800 0.060 0.000 2.300 151 Q HA 0.413 4.756 4.340 0.005 0.000 0.262 151 Q C 0.921 177.007 176.000 0.143 0.000 1.109 151 Q CA 0.603 56.449 55.803 0.071 0.000 0.905 151 Q CB -0.127 28.625 28.738 0.022 0.000 1.280 151 Q HN 0.909 nan 8.270 nan 0.000 0.426 152 G N 2.500 111.379 108.800 0.131 0.000 2.551 152 G HA2 -0.186 3.776 3.960 0.005 0.000 0.186 152 G HA3 -0.186 3.776 3.960 0.005 0.000 0.186 152 G C -0.841 174.199 174.900 0.235 0.000 1.002 152 G CA -0.790 44.447 45.100 0.228 0.000 0.723 152 G HN 0.575 nan 8.290 nan 0.000 0.481 153 W N 3.407 124.601 121.300 -0.176 0.000 2.316 153 W HA 0.703 5.365 4.660 0.004 0.000 0.311 153 W C 0.996 177.310 176.519 -0.342 0.000 1.217 153 W CA -0.871 56.278 57.345 -0.325 0.000 1.199 153 W CB 0.937 30.053 29.460 -0.572 0.000 1.202 153 W HN -0.000 nan 8.180 nan 0.000 0.528 154 K N 3.129 123.130 120.400 -0.664 0.000 2.362 154 K HA -0.041 4.281 4.320 0.005 0.000 0.200 154 K C 1.958 177.793 176.600 -1.274 0.000 1.046 154 K CA 1.110 56.747 56.287 -1.083 0.000 0.952 154 K CB -0.112 31.354 32.500 -1.722 0.000 0.753 154 K HN 0.762 nan 8.250 nan 0.000 0.466 155 G N 0.438 107.895 108.800 -2.239 0.000 2.484 155 G HA2 -0.162 3.801 3.960 0.005 0.000 0.218 155 G HA3 -0.162 3.801 3.960 0.005 0.000 0.218 155 G C 1.443 175.418 174.900 -1.541 0.000 1.130 155 G CA 0.303 44.092 45.100 -2.186 0.000 0.784 155 G HN 0.131 nan 8.290 nan 0.000 0.543 156 S N 1.512 116.457 115.700 -1.259 0.000 2.345 156 S HA -0.046 4.427 4.470 0.005 0.000 0.220 156 S C 0.025 174.108 174.600 -0.862 0.000 1.031 156 S CA 1.209 58.935 58.200 -0.789 0.000 0.996 156 S CB -0.723 62.027 63.200 -0.749 0.000 0.882 156 S HN 0.242 nan 8.310 nan 0.000 0.445 157 P HA 0.016 nan 4.420 nan 0.000 0.221 157 P C 1.185 178.290 177.300 -0.325 0.000 1.145 157 P CA 1.121 63.883 63.100 -0.563 0.000 0.795 157 P CB -0.059 31.382 31.700 -0.431 0.000 0.775 158 A N -0.591 121.985 122.820 -0.407 0.000 1.930 158 A HA -0.161 4.161 4.320 0.005 0.000 0.217 158 A C 2.027 179.476 177.584 -0.226 0.000 1.175 158 A CA 1.305 53.154 52.037 -0.313 0.000 0.627 158 A CB -1.288 17.462 19.000 -0.416 0.000 0.815 158 A HN 0.030 nan 8.150 nan 0.000 0.443 159 I N -1.654 118.810 120.570 -0.176 0.000 2.133 159 I HA -0.145 4.028 4.170 0.005 0.000 0.238 159 I C 2.282 178.428 176.117 0.048 0.000 1.074 159 I CA 1.220 62.502 61.300 -0.031 0.000 1.342 159 I CB -1.557 36.473 38.000 0.050 0.000 1.053 159 I HN 0.396 nan 8.210 nan 0.000 0.404 160 F N 2.128 122.032 119.950 -0.077 0.000 2.373 160 F HA -0.206 4.324 4.527 0.004 0.000 0.300 160 F C 2.531 178.321 175.800 -0.017 0.000 1.080 160 F CA 1.049 59.056 58.000 0.012 0.000 1.417 160 F CB -0.304 38.786 39.000 0.151 0.000 1.070 160 F HN 0.119 nan 8.300 nan 0.000 0.546 161 Q N 0.451 120.234 119.800 -0.029 0.000 2.118 161 Q HA -0.228 4.114 4.340 0.005 0.000 0.211 161 Q C 2.402 178.286 176.000 -0.193 0.000 0.998 161 Q CA 2.236 57.972 55.803 -0.112 0.000 0.872 161 Q CB -0.782 27.896 28.738 -0.099 0.000 0.925 161 Q HN 0.448 nan 8.270 nan 0.000 0.414 162 S N 0.031 115.630 115.700 -0.168 0.000 2.359 162 S HA -0.149 4.323 4.470 0.005 0.000 0.223 162 S C 2.165 176.619 174.600 -0.242 0.000 1.039 162 S CA 1.521 59.627 58.200 -0.156 0.000 1.042 162 S CB -0.356 62.786 63.200 -0.095 0.000 0.915 162 S HN 0.321 nan 8.310 nan 0.000 0.439 163 S N 1.407 116.863 115.700 -0.407 0.000 2.329 163 S HA -0.028 4.445 4.470 0.005 0.000 0.215 163 S C 1.946 176.134 174.600 -0.687 0.000 1.031 163 S CA 1.364 59.227 58.200 -0.562 0.000 0.985 163 S CB -0.494 62.222 63.200 -0.807 0.000 0.917 163 S HN 0.347 nan 8.310 nan 0.000 0.441 164 M N 2.314 121.270 119.600 -1.073 0.000 2.124 164 M HA -0.215 4.267 4.480 0.005 0.000 0.253 164 M C 2.144 178.222 176.300 -0.369 0.000 1.077 164 M CA 2.401 57.344 55.300 -0.595 0.000 1.085 164 M CB -1.444 31.005 32.600 -0.252 0.000 1.320 164 M HN 0.569 nan 8.290 nan 0.000 0.404 165 T N -2.067 112.313 114.554 -0.291 0.000 2.684 165 T HA -0.223 4.130 4.350 0.005 0.000 0.267 165 T C 1.847 176.416 174.700 -0.218 0.000 1.036 165 T CA 1.868 63.847 62.100 -0.203 0.000 1.148 165 T CB -0.658 68.126 68.868 -0.139 0.000 0.863 165 T HN 0.514 nan 8.240 nan 0.000 0.436 166 K N 0.917 121.178 120.400 -0.231 0.000 2.026 166 K HA 0.064 4.387 4.320 0.005 0.000 0.208 166 K C 2.375 178.719 176.600 -0.427 0.000 1.048 166 K CA 1.602 57.765 56.287 -0.207 0.000 0.929 166 K CB -0.509 31.926 32.500 -0.108 0.000 0.713 166 K HN 0.377 nan 8.250 nan 0.000 0.439 167 I N 1.251 121.434 120.570 -0.644 0.000 2.315 167 I HA -0.291 3.882 4.170 0.005 0.000 0.251 167 I C 1.936 177.533 176.117 -0.866 0.000 1.125 167 I CA 1.289 61.896 61.300 -1.154 0.000 1.392 167 I CB -0.188 37.313 38.000 -0.831 0.000 1.065 167 I HN 0.162 nan 8.210 nan 0.000 0.424 168 L N -0.590 120.331 121.223 -0.505 0.000 2.416 168 L HA 0.013 4.356 4.340 0.005 0.000 0.216 168 L C 2.322 179.148 176.870 -0.074 0.000 1.098 168 L CA 0.097 54.743 54.840 -0.323 0.000 0.840 168 L CB -0.455 41.441 42.059 -0.272 0.000 0.981 168 L HN 0.095 nan 8.230 nan 0.000 0.462 169 E N 0.742 120.896 120.200 -0.077 0.000 2.114 169 E HA -0.210 4.143 4.350 0.005 0.000 0.199 169 E C -0.396 176.254 176.600 0.085 0.000 1.008 169 E CA 1.593 57.998 56.400 0.008 0.000 0.810 169 E CB -1.504 28.197 29.700 0.001 0.000 0.739 169 E HN 0.423 nan 8.360 nan 0.000 0.456 170 P HA -0.115 nan 4.420 nan 0.000 0.212 170 P C 1.519 178.951 177.300 0.221 0.000 1.180 170 P CA 0.764 63.972 63.100 0.180 0.000 0.902 170 P CB -0.287 31.547 31.700 0.222 0.000 0.778 171 F N 1.215 121.336 119.950 0.284 0.000 2.147 171 F HA -0.232 4.297 4.527 0.004 0.000 0.301 171 F C 1.792 177.632 175.800 0.068 0.000 1.084 171 F CA 1.749 59.870 58.000 0.203 0.000 1.268 171 F CB -0.545 38.597 39.000 0.236 0.000 1.009 171 F HN -0.202 nan 8.300 nan 0.000 0.486 172 K N -0.143 120.464 120.400 0.344 0.000 2.283 172 K HA -0.175 4.148 4.320 0.005 0.000 0.202 172 K C 2.141 178.800 176.600 0.097 0.000 1.048 172 K CA 0.984 57.397 56.287 0.210 0.000 0.948 172 K CB -0.106 32.462 32.500 0.114 0.000 0.742 172 K HN 0.311 nan 8.250 nan 0.000 0.458 173 K N 1.694 122.134 120.400 0.068 0.000 2.005 173 K HA -0.178 4.145 4.320 0.005 0.000 0.206 173 K C 2.243 178.832 176.600 -0.020 0.000 1.044 173 K CA 1.333 57.634 56.287 0.023 0.000 0.942 173 K CB 0.078 32.593 32.500 0.025 0.000 0.727 173 K HN 0.146 nan 8.250 nan 0.000 0.439 174 Q N 0.034 119.793 119.800 -0.068 0.000 2.170 174 Q HA -0.110 4.232 4.340 0.005 0.000 0.203 174 Q C -0.302 175.615 176.000 -0.139 0.000 0.976 174 Q CA 1.391 57.123 55.803 -0.119 0.000 0.858 174 Q CB -0.254 28.375 28.738 -0.182 0.000 0.907 174 Q HN 0.171 nan 8.270 nan 0.000 0.433 175 N N 1.664 120.271 118.700 -0.155 0.000 2.898 175 N HA 0.219 4.962 4.740 0.005 0.000 0.245 175 N C -2.448 173.071 175.510 0.014 0.000 1.185 175 N CA -1.484 51.510 53.050 -0.093 0.000 0.879 175 N CB 1.774 40.170 38.487 -0.150 0.000 1.157 175 N HN 0.101 nan 8.380 nan 0.000 0.503 176 P HA 0.019 nan 4.420 nan 0.000 0.242 176 P C -0.046 177.274 177.300 0.033 0.000 1.197 176 P CA 0.817 63.932 63.100 0.025 0.000 0.765 176 P CB 0.483 32.188 31.700 0.010 0.000 0.936 177 D N -1.444 118.980 120.400 0.040 0.000 2.431 177 D HA 0.071 4.714 4.640 0.005 0.000 0.227 177 D C 0.648 176.986 176.300 0.063 0.000 1.030 177 D CA 0.111 54.137 54.000 0.042 0.000 0.897 177 D CB -0.153 40.667 40.800 0.034 0.000 1.058 177 D HN 0.049 nan 8.370 nan 0.000 0.500 178 I N 2.001 122.628 120.570 0.096 0.000 2.683 178 I HA -0.039 4.133 4.170 0.005 0.000 0.286 178 I C 0.333 176.511 176.117 0.101 0.000 1.175 178 I CA -0.217 61.157 61.300 0.123 0.000 1.429 178 I CB 0.425 38.548 38.000 0.206 0.000 1.371 178 I HN -0.198 nan 8.210 nan 0.000 0.569 179 V N 5.892 125.855 119.914 0.081 0.000 2.483 179 V HA 0.683 4.805 4.120 0.005 0.000 0.295 179 V C -0.260 175.881 176.094 0.079 0.000 1.035 179 V CA -0.694 61.643 62.300 0.063 0.000 0.896 179 V CB 1.529 33.372 31.823 0.032 0.000 0.986 179 V HN 0.466 nan 8.190 nan 0.000 0.447 180 I N 4.692 125.308 120.570 0.077 0.000 2.498 180 I HA 0.491 4.664 4.170 0.005 0.000 0.290 180 I C -1.408 174.814 176.117 0.175 0.000 1.032 180 I CA -0.629 60.724 61.300 0.088 0.000 1.073 180 I CB 2.132 40.121 38.000 -0.019 0.000 1.251 180 I HN 0.745 nan 8.210 nan 0.000 0.426 181 Y N 5.488 125.856 120.300 0.113 0.000 2.376 181 Y HA 0.387 4.940 4.550 0.005 0.000 0.340 181 Y C -0.589 175.459 175.900 0.247 0.000 0.965 181 Y CA -0.678 57.513 58.100 0.151 0.000 1.078 181 Y CB 1.780 40.327 38.460 0.145 0.000 1.193 181 Y HN 0.522 nan 8.280 nan 0.000 0.452 182 Q N 6.052 125.540 119.800 -0.519 0.000 2.368 182 Q HA 0.260 4.602 4.340 0.005 0.000 0.263 182 Q C -2.212 173.517 176.000 -0.452 0.000 1.009 182 Q CA -0.791 54.840 55.803 -0.287 0.000 0.818 182 Q CB 0.889 29.538 28.738 -0.149 0.000 1.239 182 Q HN 0.761 nan 8.270 nan 0.000 0.464 183 Y N 6.790 126.984 120.300 -0.178 0.000 2.376 183 Y HA 0.327 4.879 4.550 0.005 0.000 0.326 183 Y C 0.058 176.007 175.900 0.080 0.000 0.970 183 Y CA -0.275 57.794 58.100 -0.052 0.000 1.248 183 Y CB 0.406 38.978 38.460 0.186 0.000 1.117 183 Y HN 0.942 nan 8.280 nan 0.000 0.476 184 M N 1.357 120.659 119.600 -0.496 0.000 7.319 184 M HA -0.402 4.081 4.480 0.005 0.000 0.116 184 M C 0.323 176.631 176.300 0.014 0.000 0.480 184 M CA 1.828 56.931 55.300 -0.328 0.000 1.311 184 M CB -0.773 31.631 32.600 -0.327 0.000 0.421 184 M HN 0.536 nan 8.290 nan 0.000 0.290 185 D N 1.387 121.851 120.400 0.107 0.000 2.403 185 D HA 0.062 4.705 4.640 0.005 0.000 0.227 185 D C -0.188 176.138 176.300 0.044 0.000 0.995 185 D CA 0.993 55.074 54.000 0.136 0.000 0.928 185 D CB -0.318 40.529 40.800 0.078 0.000 0.887 185 D HN 0.273 nan 8.370 nan 0.000 0.529 186 D N -0.318 120.147 120.400 0.108 0.000 2.423 186 D HA 0.419 5.062 4.640 0.005 0.000 0.235 186 D C -0.687 175.620 176.300 0.011 0.000 1.011 186 D CA -0.653 53.364 54.000 0.028 0.000 0.963 186 D CB 2.234 43.059 40.800 0.040 0.000 1.349 186 D HN -0.176 nan 8.370 nan 0.000 0.508 187 L N 1.607 122.751 121.223 -0.132 0.000 2.372 187 L HA 0.304 4.647 4.340 0.005 0.000 0.274 187 L C -1.526 175.258 176.870 -0.144 0.000 0.988 187 L CA -0.539 54.263 54.840 -0.063 0.000 0.833 187 L CB 1.019 43.016 42.059 -0.103 0.000 1.236 187 L HN 0.240 nan 8.230 nan 0.000 0.410 188 Y N 4.118 124.495 120.300 0.128 0.000 2.367 188 Y HA 0.490 5.042 4.550 0.004 0.000 0.342 188 Y C 0.051 176.012 175.900 0.102 0.000 0.979 188 Y CA -0.612 57.579 58.100 0.151 0.000 1.161 188 Y CB 1.256 39.850 38.460 0.223 0.000 1.155 188 Y HN 0.203 nan 8.280 nan 0.000 0.503 189 V N 3.817 123.817 119.914 0.144 0.000 2.328 189 V HA 0.693 4.816 4.120 0.005 0.000 0.278 189 V C 0.384 176.588 176.094 0.184 0.000 1.021 189 V CA -0.703 61.657 62.300 0.099 0.000 0.838 189 V CB 1.099 32.915 31.823 -0.012 0.000 0.999 189 V HN 0.905 nan 8.190 nan 0.000 0.447 190 G N 3.056 111.960 108.800 0.173 0.000 2.513 190 G HA2 0.735 4.698 3.960 0.005 0.000 0.317 190 G HA3 0.735 4.698 3.960 0.005 0.000 0.317 190 G C -0.520 174.493 174.900 0.189 0.000 1.277 190 G CA -0.222 44.997 45.100 0.197 0.000 0.955 190 G HN 0.883 nan 8.290 nan 0.000 0.484 191 S N -0.024 115.829 115.700 0.255 0.000 2.651 191 S HA 0.525 4.998 4.470 0.005 0.000 0.279 191 S C -0.534 174.144 174.600 0.130 0.000 1.148 191 S CA -0.750 57.571 58.200 0.202 0.000 0.837 191 S CB 2.393 65.761 63.200 0.280 0.000 1.138 191 S HN 0.327 nan 8.310 nan 0.000 0.478 192 D N 0.141 120.595 120.400 0.089 0.000 2.379 192 D HA 0.229 4.872 4.640 0.005 0.000 0.208 192 D C 0.551 176.882 176.300 0.052 0.000 1.065 192 D CA 0.111 54.136 54.000 0.041 0.000 0.848 192 D CB -0.065 40.747 40.800 0.020 0.000 0.949 192 D HN 0.256 nan 8.370 nan 0.000 0.509 193 L N 1.197 122.479 121.223 0.098 0.000 2.428 193 L HA -0.034 4.309 4.340 0.005 0.000 0.266 193 L C 0.962 177.881 176.870 0.082 0.000 1.269 193 L CA 0.561 55.458 54.840 0.093 0.000 0.821 193 L CB -0.108 42.025 42.059 0.124 0.000 1.095 193 L HN -0.155 nan 8.230 nan 0.000 0.559 194 E N -0.232 120.010 120.200 0.070 0.000 2.343 194 E HA 0.100 4.452 4.350 0.005 0.000 0.269 194 E C 0.860 177.515 176.600 0.092 0.000 1.047 194 E CA -0.207 56.222 56.400 0.050 0.000 0.874 194 E CB 0.641 30.360 29.700 0.031 0.000 1.033 194 E HN 0.382 nan 8.360 nan 0.000 0.409 195 I N 3.933 124.539 120.570 0.059 0.000 2.143 195 I HA -0.268 3.905 4.170 0.005 0.000 0.245 195 I C 1.660 177.858 176.117 0.135 0.000 1.068 195 I CA 2.691 64.048 61.300 0.095 0.000 1.326 195 I CB -0.651 37.375 38.000 0.044 0.000 1.028 195 I HN 0.697 nan 8.210 nan 0.000 0.412 196 G N -1.090 107.762 108.800 0.086 0.000 2.421 196 G HA2 -0.281 3.682 3.960 0.005 0.000 0.216 196 G HA3 -0.281 3.682 3.960 0.005 0.000 0.216 196 G C 1.578 176.528 174.900 0.084 0.000 1.171 196 G CA 0.861 46.007 45.100 0.075 0.000 0.775 196 G HN 0.550 nan 8.290 nan 0.000 0.543 197 Q N -0.959 118.891 119.800 0.083 0.000 2.172 197 Q HA -0.058 4.285 4.340 0.005 0.000 0.200 197 Q C 2.196 178.250 176.000 0.090 0.000 0.964 197 Q CA 1.174 57.020 55.803 0.071 0.000 0.855 197 Q CB -0.158 28.614 28.738 0.057 0.000 0.918 197 Q HN 0.767 nan 8.270 nan 0.000 0.444 198 H N 0.928 120.029 119.070 0.052 0.000 2.267 198 H HA -0.054 4.505 4.556 0.005 0.000 0.297 198 H C 2.004 177.377 175.328 0.076 0.000 1.080 198 H CA 1.785 57.873 56.048 0.067 0.000 1.278 198 H CB 0.237 30.041 29.762 0.069 0.000 1.365 198 H HN 0.005 nan 8.280 nan 0.000 0.489 199 R N -0.581 120.036 120.500 0.196 0.000 2.103 199 R HA -0.142 4.201 4.340 0.005 0.000 0.242 199 R C 2.318 178.642 176.300 0.040 0.000 1.142 199 R CA 1.937 58.113 56.100 0.127 0.000 0.960 199 R CB -0.670 29.711 30.300 0.135 0.000 0.858 199 R HN 0.443 nan 8.270 nan 0.000 0.439 200 T N 1.316 115.896 114.554 0.042 0.000 2.708 200 T HA -0.098 4.255 4.350 0.005 0.000 0.266 200 T C 1.754 176.471 174.700 0.029 0.000 1.037 200 T CA 1.013 63.133 62.100 0.032 0.000 1.146 200 T CB -0.035 68.852 68.868 0.032 0.000 0.865 200 T HN 0.098 nan 8.240 nan 0.000 0.435 201 K N 0.768 121.173 120.400 0.008 0.000 2.147 201 K HA 0.037 4.360 4.320 0.005 0.000 0.205 201 K C 2.141 178.805 176.600 0.107 0.000 1.049 201 K CA 0.653 56.975 56.287 0.059 0.000 0.936 201 K CB -0.445 32.072 32.500 0.029 0.000 0.722 201 K HN 0.314 nan 8.250 nan 0.000 0.446 202 I N 1.211 121.762 120.570 -0.031 0.000 2.202 202 I HA -0.179 3.994 4.170 0.005 0.000 0.242 202 I C 2.194 178.320 176.117 0.015 0.000 1.091 202 I CA 1.100 62.374 61.300 -0.043 0.000 1.368 202 I CB -0.868 37.095 38.000 -0.062 0.000 1.058 202 I HN 0.136 nan 8.210 nan 0.000 0.410 203 E N 0.976 121.194 120.200 0.030 0.000 2.204 203 E HA -0.209 4.144 4.350 0.005 0.000 0.195 203 E C 2.061 178.707 176.600 0.076 0.000 0.990 203 E CA 1.031 57.454 56.400 0.038 0.000 0.821 203 E CB 0.048 29.768 29.700 0.033 0.000 0.750 203 E HN 0.516 nan 8.360 nan 0.000 0.477 204 E N -0.007 120.267 120.200 0.124 0.000 2.107 204 E HA -0.081 4.272 4.350 0.005 0.000 0.191 204 E C 2.265 179.056 176.600 0.320 0.000 0.982 204 E CA 0.319 56.836 56.400 0.194 0.000 0.809 204 E CB -0.026 29.783 29.700 0.182 0.000 0.756 204 E HN 0.188 nan 8.360 nan 0.000 0.459 205 L N 0.892 122.299 121.223 0.306 0.000 2.017 205 L HA -0.202 4.141 4.340 0.005 0.000 0.208 205 L C 2.472 179.354 176.870 0.019 0.000 1.073 205 L CA 1.219 56.093 54.840 0.056 0.000 0.745 205 L CB -0.069 41.765 42.059 -0.375 0.000 0.894 205 L HN 0.065 nan 8.230 nan 0.000 0.432 206 R N -0.810 119.697 120.500 0.011 0.000 2.094 206 R HA -0.229 4.113 4.340 0.005 0.000 0.239 206 R C 2.304 178.642 176.300 0.063 0.000 1.137 206 R CA 1.714 57.815 56.100 0.002 0.000 0.943 206 R CB -0.419 29.878 30.300 -0.004 0.000 0.850 206 R HN 0.430 nan 8.270 nan 0.000 0.433 207 Q N -0.090 119.774 119.800 0.106 0.000 2.014 207 Q HA -0.239 4.104 4.340 0.005 0.000 0.207 207 Q C 2.064 178.199 176.000 0.226 0.000 0.993 207 Q CA 1.833 57.718 55.803 0.137 0.000 0.850 207 Q CB -0.896 27.917 28.738 0.124 0.000 0.916 207 Q HN 0.632 nan 8.270 nan 0.000 0.417 208 H N 0.130 119.293 119.070 0.155 0.000 2.362 208 H HA -0.163 4.396 4.556 0.004 0.000 0.294 208 H C 2.140 177.587 175.328 0.199 0.000 1.113 208 H CA 1.430 57.603 56.048 0.209 0.000 1.253 208 H CB 0.014 29.928 29.762 0.253 0.000 1.363 208 H HN 0.124 nan 8.280 nan 0.000 0.494 209 L N -0.277 121.072 121.223 0.210 0.000 2.046 209 L HA -0.203 4.140 4.340 0.005 0.000 0.208 209 L C 2.487 179.488 176.870 0.217 0.000 1.077 209 L CA 0.648 55.554 54.840 0.110 0.000 0.747 209 L CB -0.305 41.743 42.059 -0.019 0.000 0.896 209 L HN 0.256 nan 8.230 nan 0.000 0.432 210 L N -0.406 120.923 121.223 0.176 0.000 2.079 210 L HA -0.211 4.132 4.340 0.005 0.000 0.210 210 L C 2.699 179.680 176.870 0.184 0.000 1.081 210 L CA 1.569 56.497 54.840 0.147 0.000 0.752 210 L CB -0.766 41.353 42.059 0.099 0.000 0.896 210 L HN 0.181 nan 8.230 nan 0.000 0.433 211 R N -1.090 119.562 120.500 0.252 0.000 2.193 211 R HA -0.189 4.153 4.340 0.005 0.000 0.229 211 R C 0.398 176.763 176.300 0.110 0.000 1.110 211 R CA 1.024 57.223 56.100 0.165 0.000 0.988 211 R CB -0.155 30.244 30.300 0.165 0.000 0.871 211 R HN 0.376 nan 8.270 nan 0.000 0.458 212 W N 0.147 121.506 121.300 0.098 0.000 2.817 212 W HA 0.356 5.019 4.660 0.004 0.000 0.433 212 W C 1.157 177.720 176.519 0.074 0.000 0.838 212 W CA 0.083 57.482 57.345 0.090 0.000 2.356 212 W CB 0.074 29.598 29.460 0.107 0.000 1.216 212 W HN 0.235 nan 8.180 nan 0.000 0.793 213 G N 0.505 109.431 108.800 0.210 0.000 2.249 213 G HA2 -0.359 3.604 3.960 0.005 0.000 0.269 213 G HA3 -0.359 3.604 3.960 0.005 0.000 0.269 213 G C 0.356 175.327 174.900 0.119 0.000 0.979 213 G CA 0.408 45.591 45.100 0.138 0.000 0.644 213 G HN 0.285 nan 8.290 nan 0.000 0.546 214 L N 1.677 122.982 121.223 0.136 0.000 2.360 214 L HA 0.373 4.716 4.340 0.005 0.000 0.276 214 L C 0.570 177.444 176.870 0.007 0.000 1.121 214 L CA -0.228 54.641 54.840 0.048 0.000 0.845 214 L CB 0.832 42.910 42.059 0.031 0.000 1.143 214 L HN 0.047 nan 8.230 nan 0.000 0.452 215 T N 1.254 115.789 114.554 -0.032 0.000 2.845 215 T HA 0.308 4.661 4.350 0.005 0.000 0.288 215 T C 0.268 174.920 174.700 -0.079 0.000 0.980 215 T CA -0.351 61.727 62.100 -0.037 0.000 1.071 215 T CB 1.178 70.034 68.868 -0.020 0.000 0.941 215 T HN 0.527 nan 8.240 nan 0.000 0.487 216 T N 5.175 119.688 114.554 -0.067 0.000 3.150 216 T HA 0.321 4.674 4.350 0.005 0.000 0.383 216 T C -2.256 172.396 174.700 -0.080 0.000 1.313 216 T CA -1.110 60.935 62.100 -0.091 0.000 1.235 216 T CB 0.428 69.242 68.868 -0.089 0.000 1.088 216 T HN 0.487 nan 8.240 nan 0.000 0.556 217 P HA 0.098 nan 4.420 nan 0.000 0.263 217 P C -0.346 176.904 177.300 -0.084 0.000 1.145 217 P CA 0.535 63.592 63.100 -0.072 0.000 0.755 217 P CB 0.272 31.925 31.700 -0.077 0.000 0.746 218 D N 0.759 121.116 120.400 -0.071 0.000 2.248 218 D HA 0.559 5.202 4.640 0.005 0.000 0.246 218 D C 0.420 176.671 176.300 -0.081 0.000 1.027 218 D CA -0.303 53.652 54.000 -0.076 0.000 0.853 218 D CB 1.074 41.842 40.800 -0.054 0.000 1.243 218 D HN 0.659 nan 8.370 nan 0.000 0.462 219 K N -0.706 119.637 120.400 -0.095 0.000 2.155 219 K HA 0.729 5.052 4.320 0.005 0.000 0.237 219 K C 1.413 177.970 176.600 -0.072 0.000 1.040 219 K CA 0.452 56.681 56.287 -0.096 0.000 0.912 219 K CB -0.339 32.090 32.500 -0.119 0.000 1.137 219 K HN 1.135 nan 8.250 nan 0.000 0.498 220 K N -0.652 119.707 120.400 -0.070 0.000 2.417 220 K HA 0.344 4.667 4.320 0.005 0.000 0.196 220 K C 1.261 177.834 176.600 -0.045 0.000 1.023 220 K CA 1.835 58.090 56.287 -0.053 0.000 1.122 220 K CB -1.628 30.840 32.500 -0.054 0.000 0.850 220 K HN 2.319 nan 8.250 nan 0.000 0.521 221 H N -2.521 116.518 119.070 -0.052 0.000 2.684 221 H HA 0.201 4.759 4.556 0.005 0.000 0.309 221 H C 1.190 176.500 175.328 -0.030 0.000 1.102 221 H CA 1.902 57.925 56.048 -0.043 0.000 1.147 221 H CB -2.777 26.965 29.762 -0.034 0.000 1.391 221 H HN 2.478 nan 8.280 nan 0.000 0.398 232 Y N 2.531 122.841 120.300 0.017 0.000 2.014 232 Y HA -0.019 4.534 4.550 0.005 0.000 0.270 232 Y C 1.779 177.652 175.900 -0.045 0.000 1.145 232 Y CA 2.304 60.400 58.100 -0.007 0.000 1.106 232 Y CB -0.626 37.828 38.460 -0.009 0.000 0.968 232 Y HN 0.525 nan 8.280 nan 0.000 0.484 233 E N 2.058 121.876 120.200 -0.637 0.000 2.537 233 E HA -0.082 4.271 4.350 0.005 0.000 0.269 233 E C -0.570 175.556 176.600 -0.790 0.000 1.038 233 E CA 0.002 55.928 56.400 -0.789 0.000 0.977 233 E CB 0.309 29.829 29.700 -0.299 0.000 0.973 233 E HN 0.370 nan 8.360 nan 0.000 0.456 234 L N 2.224 123.070 121.223 -0.628 0.000 2.395 234 L HA 0.168 4.510 4.340 0.005 0.000 0.269 234 L C 0.557 176.964 176.870 -0.771 0.000 1.133 234 L CA 0.098 54.648 54.840 -0.483 0.000 0.812 234 L CB 0.268 42.268 42.059 -0.098 0.000 1.125 234 L HN 0.416 nan 8.230 nan 0.000 0.452 235 H N 2.041 120.883 119.070 -0.380 0.000 2.675 235 H HA 0.244 4.803 4.556 0.005 0.000 0.258 235 H C -2.010 172.766 175.328 -0.920 0.000 1.271 235 H CA -1.838 53.913 56.048 -0.495 0.000 1.462 235 H CB 0.911 30.486 29.762 -0.312 0.000 1.467 235 H HN 0.388 nan 8.280 nan 0.000 0.501 236 P HA -0.063 nan 4.420 nan 0.000 0.250 236 P C 0.738 177.593 177.300 -0.742 0.000 1.239 236 P CA 0.857 62.963 63.100 -1.657 0.000 0.756 236 P CB 0.420 31.541 31.700 -0.964 0.000 1.013 237 D N -0.831 119.277 120.400 -0.487 0.000 2.338 237 D HA -0.010 4.633 4.640 0.005 0.000 0.224 237 D C 1.531 177.763 176.300 -0.113 0.000 0.967 237 D CA 0.738 54.609 54.000 -0.214 0.000 0.896 237 D CB 0.031 40.734 40.800 -0.161 0.000 1.028 237 D HN 0.175 nan 8.370 nan 0.000 0.493 238 K N 0.057 120.382 120.400 -0.124 0.000 2.555 238 K HA -0.043 4.280 4.320 0.005 0.000 0.193 238 K C -0.088 176.637 176.600 0.209 0.000 1.032 238 K CA -0.056 56.248 56.287 0.028 0.000 1.004 238 K CB 0.208 32.734 32.500 0.043 0.000 0.804 238 K HN -0.018 nan 8.250 nan 0.000 0.496 239 W N 2.108 123.425 121.300 0.029 0.000 2.469 239 W HA 0.083 4.745 4.660 0.004 0.000 0.321 239 W C -0.293 176.237 176.519 0.019 0.000 1.415 239 W CA -0.345 57.018 57.345 0.029 0.000 1.308 239 W CB -0.455 29.011 29.460 0.010 0.000 1.368 239 W HN -0.121 nan 8.180 nan 0.000 0.546 240 T N 0.771 115.462 114.554 0.230 0.000 2.886 240 T HA 0.429 4.781 4.350 0.005 0.000 0.292 240 T C -0.569 174.181 174.700 0.084 0.000 1.012 240 T CA -0.881 61.299 62.100 0.133 0.000 0.982 240 T CB 2.028 70.956 68.868 0.100 0.000 1.018 240 T HN -0.021 nan 8.240 nan 0.000 0.451 241 V N 3.779 123.732 119.914 0.065 0.000 2.339 241 V HA 0.259 4.382 4.120 0.005 0.000 0.261 241 V C -0.050 176.071 176.094 0.045 0.000 1.058 241 V CA -0.703 61.614 62.300 0.028 0.000 0.897 241 V CB -0.318 31.531 31.823 0.044 0.000 1.052 241 V HN 0.913 nan 8.190 nan 0.000 0.480 242 Q N 7.144 126.962 119.800 0.030 0.000 2.303 242 Q HA 0.656 4.999 4.340 0.005 0.000 0.257 242 Q C -2.460 173.592 176.000 0.087 0.000 0.941 242 Q CA -1.565 54.274 55.803 0.059 0.000 0.931 242 Q CB 1.539 30.308 28.738 0.052 0.000 1.215 242 Q HN 0.449 nan 8.270 nan 0.000 0.437 243 P HA 0.372 nan 4.420 nan 0.000 0.336 243 P C -0.329 177.086 177.300 0.192 0.000 1.288 243 P CA -0.808 62.416 63.100 0.206 0.000 0.766 243 P CB 0.659 32.507 31.700 0.246 0.000 1.461 244 I N -1.231 119.459 120.570 0.200 0.000 2.648 244 I HA 0.272 4.445 4.170 0.005 0.000 0.284 244 I C -0.196 175.957 176.117 0.061 0.000 1.153 244 I CA -0.419 60.945 61.300 0.108 0.000 1.426 244 I CB 0.111 38.143 38.000 0.053 0.000 1.381 244 I HN 0.024 nan 8.210 nan 0.000 0.571 245 V N 7.665 127.607 119.914 0.047 0.000 2.447 245 V HA 0.383 4.506 4.120 0.005 0.000 0.292 245 V C -0.152 175.963 176.094 0.035 0.000 1.021 245 V CA -0.742 61.578 62.300 0.035 0.000 0.850 245 V CB 1.542 33.390 31.823 0.041 0.000 1.005 245 V HN 0.698 nan 8.190 nan 0.000 0.426 246 L N 10.040 131.284 121.223 0.035 0.000 2.477 246 L HA 0.326 4.669 4.340 0.005 0.000 0.272 246 L C -1.603 175.322 176.870 0.092 0.000 1.157 246 L CA -1.250 53.630 54.840 0.066 0.000 0.889 246 L CB 0.509 42.607 42.059 0.064 0.000 1.158 246 L HN 0.520 nan 8.230 nan 0.000 0.473 247 P HA -0.055 nan 4.420 nan 0.000 0.266 247 P C -0.783 176.574 177.300 0.096 0.000 1.193 247 P CA 0.013 63.142 63.100 0.049 0.000 0.770 247 P CB 0.847 32.541 31.700 -0.008 0.000 0.836 248 E N 2.227 122.446 120.200 0.032 0.000 2.191 248 E HA 0.279 4.632 4.350 0.005 0.000 0.263 248 E C -0.780 175.774 176.600 -0.075 0.000 0.881 248 E CA -0.813 55.633 56.400 0.077 0.000 0.757 248 E CB 0.810 30.568 29.700 0.096 0.000 1.147 248 E HN 0.239 nan 8.360 nan 0.000 0.414 249 K N 3.183 123.462 120.400 -0.202 0.000 2.400 249 K HA 0.269 4.592 4.320 0.005 0.000 0.246 249 K C -0.074 176.418 176.600 -0.179 0.000 0.995 249 K CA -0.730 55.343 56.287 -0.358 0.000 0.840 249 K CB 1.322 33.346 32.500 -0.794 0.000 1.293 249 K HN 0.466 nan 8.250 nan 0.000 0.445 250 D N 0.701 121.018 120.400 -0.138 0.000 2.075 250 D HA -0.099 4.544 4.640 0.005 0.000 0.196 250 D C 0.913 177.235 176.300 0.036 0.000 0.985 250 D CA 1.488 55.479 54.000 -0.016 0.000 0.834 250 D CB 0.062 40.846 40.800 -0.026 0.000 0.987 250 D HN 0.557 nan 8.370 nan 0.000 0.452 251 S N -1.238 114.424 115.700 -0.063 0.000 2.747 251 S HA 0.550 5.023 4.470 0.005 0.000 0.300 251 S C -1.099 173.439 174.600 -0.105 0.000 1.121 251 S CA -0.843 57.382 58.200 0.042 0.000 0.995 251 S CB 1.500 64.711 63.200 0.019 0.000 1.113 251 S HN 0.240 nan 8.310 nan 0.000 0.547 252 W N -0.137 121.160 121.300 -0.005 0.000 3.138 252 W HA 0.573 5.236 4.660 0.004 0.000 0.331 252 W C -0.156 176.361 176.519 -0.005 0.000 1.166 252 W CA -0.441 56.901 57.345 -0.005 0.000 1.212 252 W CB 1.837 31.293 29.460 -0.006 0.000 1.399 252 W HN 0.990 nan 8.180 nan 0.000 0.514 253 T N -2.196 112.482 114.554 0.208 0.000 2.949 253 T HA 0.457 4.809 4.350 0.005 0.000 0.287 253 T C 0.568 175.352 174.700 0.140 0.000 1.034 253 T CA -0.686 61.490 62.100 0.127 0.000 1.018 253 T CB 1.380 70.284 68.868 0.060 0.000 1.135 253 T HN 0.192 nan 8.240 nan 0.000 0.532 254 V N 1.790 121.757 119.914 0.088 0.000 2.252 254 V HA -0.231 3.892 4.120 0.005 0.000 0.249 254 V C 2.836 178.975 176.094 0.075 0.000 1.056 254 V CA 2.530 64.873 62.300 0.071 0.000 1.022 254 V CB -1.321 30.527 31.823 0.043 0.000 0.641 254 V HN 1.048 nan 8.190 nan 0.000 0.445 255 N N 0.004 118.740 118.700 0.061 0.000 2.049 255 N HA -0.292 4.450 4.740 0.005 0.000 0.198 255 N C 1.504 177.061 175.510 0.078 0.000 1.030 255 N CA 2.155 55.236 53.050 0.051 0.000 0.870 255 N CB -0.122 38.385 38.487 0.033 0.000 1.045 255 N HN 0.549 nan 8.380 nan 0.000 0.434 256 D N 0.692 121.158 120.400 0.111 0.000 2.092 256 D HA -0.147 4.495 4.640 0.005 0.000 0.193 256 D C 2.011 178.479 176.300 0.280 0.000 0.994 256 D CA 0.972 55.080 54.000 0.181 0.000 0.828 256 D CB -0.300 40.620 40.800 0.200 0.000 0.963 256 D HN 0.362 nan 8.370 nan 0.000 0.450 257 I N 0.841 121.569 120.570 0.264 0.000 2.286 257 I HA -0.215 3.957 4.170 0.005 0.000 0.248 257 I C 2.197 178.364 176.117 0.083 0.000 1.115 257 I CA 1.166 62.555 61.300 0.148 0.000 1.392 257 I CB -1.227 36.804 38.000 0.052 0.000 1.065 257 I HN 0.164 nan 8.210 nan 0.000 0.418 258 Q N 1.135 120.979 119.800 0.073 0.000 1.975 258 Q HA -0.228 4.115 4.340 0.005 0.000 0.205 258 Q C 2.306 178.336 176.000 0.049 0.000 0.990 258 Q CA 1.721 57.550 55.803 0.044 0.000 0.845 258 Q CB -0.237 28.522 28.738 0.036 0.000 0.913 258 Q HN 0.464 nan 8.270 nan 0.000 0.420 259 K N 0.423 120.860 120.400 0.062 0.000 2.059 259 K HA -0.229 4.094 4.320 0.005 0.000 0.212 259 K C 2.138 178.780 176.600 0.070 0.000 1.050 259 K CA 1.407 57.727 56.287 0.056 0.000 0.927 259 K CB -0.391 32.143 32.500 0.058 0.000 0.714 259 K HN 0.070 nan 8.250 nan 0.000 0.447 260 L N 1.024 122.317 121.223 0.117 0.000 1.990 260 L HA -0.214 4.129 4.340 0.005 0.000 0.213 260 L C 2.045 178.945 176.870 0.049 0.000 1.072 260 L CA 1.590 56.499 54.840 0.115 0.000 0.755 260 L CB -0.396 41.760 42.059 0.162 0.000 0.889 260 L HN -0.043 nan 8.230 nan 0.000 0.432 261 V N 0.160 120.090 119.914 0.028 0.000 2.568 261 V HA -0.226 3.896 4.120 0.005 0.000 0.253 261 V C 2.521 178.628 176.094 0.022 0.000 1.072 261 V CA 1.487 63.791 62.300 0.007 0.000 1.084 261 V CB -1.806 30.015 31.823 -0.003 0.000 0.676 261 V HN 0.672 nan 8.190 nan 0.000 0.469 262 G N 0.102 108.920 108.800 0.030 0.000 2.604 262 G HA2 -0.267 3.696 3.960 0.005 0.000 0.216 262 G HA3 -0.267 3.696 3.960 0.005 0.000 0.216 262 G C 1.578 176.511 174.900 0.056 0.000 1.265 262 G CA 1.048 46.166 45.100 0.031 0.000 0.804 262 G HN 0.424 nan 8.290 nan 0.000 0.579 263 K N -0.075 120.351 120.400 0.043 0.000 2.032 263 K HA -0.133 4.190 4.320 0.005 0.000 0.218 263 K C 2.643 179.296 176.600 0.089 0.000 1.054 263 K CA 1.589 57.914 56.287 0.063 0.000 0.941 263 K CB -0.568 31.958 32.500 0.043 0.000 0.720 263 K HN 0.271 nan 8.250 nan 0.000 0.449 264 L N 0.924 122.173 121.223 0.043 0.000 2.051 264 L HA -0.295 4.048 4.340 0.005 0.000 0.214 264 L C 2.378 179.260 176.870 0.020 0.000 1.076 264 L CA 1.541 56.389 54.840 0.013 0.000 0.758 264 L CB -0.665 41.385 42.059 -0.015 0.000 0.890 264 L HN 0.328 nan 8.230 nan 0.000 0.433 265 N N -0.639 118.082 118.700 0.034 0.000 2.084 265 N HA -0.250 4.493 4.740 0.005 0.000 0.190 265 N C 1.660 177.178 175.510 0.013 0.000 1.030 265 N CA 1.494 54.551 53.050 0.012 0.000 0.849 265 N CB -0.352 38.148 38.487 0.022 0.000 1.012 265 N HN 0.260 nan 8.380 nan 0.000 0.423 266 W N 1.142 122.373 121.300 -0.115 0.000 2.338 266 W HA -0.024 4.639 4.660 0.004 0.000 0.304 266 W C 2.451 178.878 176.519 -0.154 0.000 1.212 266 W CA 2.255 59.514 57.345 -0.144 0.000 1.264 266 W CB -0.724 28.659 29.460 -0.128 0.000 1.142 266 W HN 0.229 nan 8.180 nan 0.000 0.512 267 A N -0.108 122.805 122.820 0.155 0.000 1.883 267 A HA -0.280 4.043 4.320 0.005 0.000 0.217 267 A C 2.054 179.643 177.584 0.009 0.000 1.186 267 A CA 2.722 54.827 52.037 0.114 0.000 0.624 267 A CB -1.608 17.439 19.000 0.078 0.000 0.822 267 A HN 0.321 nan 8.150 nan 0.000 0.444 268 S N -0.306 115.356 115.700 -0.063 0.000 2.461 268 S HA -0.308 4.165 4.470 0.005 0.000 0.246 268 S C 1.723 176.183 174.600 -0.233 0.000 1.007 268 S CA 1.719 59.855 58.200 -0.107 0.000 0.976 268 S CB -0.602 62.530 63.200 -0.113 0.000 0.763 268 S HN 0.735 nan 8.310 nan 0.000 0.508 269 Q N 0.004 119.539 119.800 -0.441 0.000 2.096 269 Q HA 0.087 4.430 4.340 0.005 0.000 0.197 269 Q C 2.055 177.628 176.000 -0.711 0.000 0.964 269 Q CA 1.109 56.397 55.803 -0.858 0.000 0.838 269 Q CB -0.156 27.541 28.738 -1.736 0.000 0.906 269 Q HN 0.508 nan 8.270 nan 0.000 0.444 270 I N -0.034 120.281 120.570 -0.424 0.000 2.130 270 I HA -0.151 4.022 4.170 0.005 0.000 0.234 270 I C 0.586 176.539 176.117 -0.274 0.000 1.067 270 I CA 1.228 62.368 61.300 -0.268 0.000 1.339 270 I CB -0.865 37.024 38.000 -0.186 0.000 1.073 270 I HN 0.054 nan 8.210 nan 0.000 0.405 271 Y N 2.052 122.265 120.300 -0.145 0.000 2.320 271 Y HA 0.306 4.858 4.550 0.005 0.000 0.334 271 Y C -1.515 174.300 175.900 -0.141 0.000 1.055 271 Y CA -3.094 54.922 58.100 -0.141 0.000 1.143 271 Y CB -0.334 38.062 38.460 -0.107 0.000 1.193 271 Y HN 0.104 nan 8.280 nan 0.000 0.477 272 P HA 0.039 nan 4.420 nan 0.000 0.249 272 P C 1.137 178.432 177.300 -0.008 0.000 1.229 272 P CA 0.761 63.846 63.100 -0.025 0.000 0.788 272 P CB 0.367 32.045 31.700 -0.037 0.000 1.072 273 G N 0.734 109.544 108.800 0.017 0.000 2.448 273 G HA2 -0.084 3.879 3.960 0.005 0.000 0.218 273 G HA3 -0.084 3.879 3.960 0.005 0.000 0.218 273 G C 0.661 175.544 174.900 -0.028 0.000 1.135 273 G CA 0.002 45.102 45.100 -0.000 0.000 0.784 273 G HN 0.157 nan 8.290 nan 0.000 0.543 274 I N 1.150 121.695 120.570 -0.041 0.000 2.828 274 I HA 0.083 4.256 4.170 0.005 0.000 0.292 274 I C 0.109 176.195 176.117 -0.053 0.000 1.206 274 I CA 0.328 61.591 61.300 -0.063 0.000 1.420 274 I CB 0.650 38.610 38.000 -0.067 0.000 1.368 274 I HN -0.139 nan 8.210 nan 0.000 0.556 275 K N 4.540 124.908 120.400 -0.054 0.000 2.221 275 K HA 0.500 4.823 4.320 0.005 0.000 0.258 275 K C 0.246 176.814 176.600 -0.054 0.000 0.944 275 K CA -0.489 55.768 56.287 -0.050 0.000 0.823 275 K CB 2.010 34.483 32.500 -0.044 0.000 1.113 275 K HN 0.289 nan 8.250 nan 0.000 0.431 276 V N 3.929 123.812 119.914 -0.050 0.000 3.477 276 V HA 0.104 4.227 4.120 0.005 0.000 0.297 276 V C 1.860 177.923 176.094 -0.051 0.000 1.433 276 V CA 0.435 62.704 62.300 -0.052 0.000 1.052 276 V CB -0.194 31.602 31.823 -0.044 0.000 0.895 276 V HN 0.797 nan 8.190 nan 0.000 0.438 277 R N 0.237 120.709 120.500 -0.046 0.000 2.196 277 R HA -0.271 4.072 4.340 0.005 0.000 0.234 277 R C 2.156 178.428 176.300 -0.048 0.000 1.113 277 R CA 2.813 58.888 56.100 -0.042 0.000 0.899 277 R CB -0.352 29.925 30.300 -0.038 0.000 0.863 277 R HN 0.472 nan 8.270 nan 0.000 0.430 278 Q N 0.333 120.101 119.800 -0.054 0.000 2.084 278 Q HA -0.142 4.201 4.340 0.005 0.000 0.202 278 Q C 2.372 178.329 176.000 -0.073 0.000 0.978 278 Q CA 1.538 57.305 55.803 -0.060 0.000 0.844 278 Q CB -0.307 28.392 28.738 -0.065 0.000 0.898 278 Q HN 0.500 nan 8.270 nan 0.000 0.426 279 L N 0.371 121.542 121.223 -0.087 0.000 2.083 279 L HA -0.168 4.175 4.340 0.005 0.000 0.209 279 L C 2.438 179.260 176.870 -0.079 0.000 1.083 279 L CA 0.868 55.643 54.840 -0.108 0.000 0.752 279 L CB -0.330 41.654 42.059 -0.125 0.000 0.899 279 L HN 0.112 nan 8.230 nan 0.000 0.433 280 S N -0.336 115.329 115.700 -0.059 0.000 2.383 280 S HA -0.212 4.260 4.470 0.005 0.000 0.229 280 S C 1.902 176.479 174.600 -0.038 0.000 1.030 280 S CA 1.256 59.431 58.200 -0.042 0.000 1.002 280 S CB -0.136 63.043 63.200 -0.035 0.000 0.829 280 S HN 0.352 nan 8.310 nan 0.000 0.467 281 K N 0.878 121.253 120.400 -0.042 0.000 2.152 281 K HA -0.040 4.283 4.320 0.005 0.000 0.206 281 K C 1.854 178.433 176.600 -0.036 0.000 1.048 281 K CA 0.916 57.181 56.287 -0.036 0.000 0.933 281 K CB -0.391 32.087 32.500 -0.038 0.000 0.721 281 K HN 0.357 nan 8.250 nan 0.000 0.447 282 L N 0.564 121.759 121.223 -0.047 0.000 2.127 282 L HA -0.179 4.164 4.340 0.005 0.000 0.211 282 L C 1.709 178.564 176.870 -0.025 0.000 1.089 282 L CA 1.063 55.876 54.840 -0.044 0.000 0.757 282 L CB -0.362 41.655 42.059 -0.069 0.000 0.899 282 L HN 0.190 nan 8.230 nan 0.000 0.434 283 L N -0.547 120.663 121.223 -0.022 0.000 2.728 283 L HA 0.130 4.473 4.340 0.005 0.000 0.235 283 L C 0.800 177.664 176.870 -0.010 0.000 1.197 283 L CA -0.366 54.468 54.840 -0.010 0.000 0.992 283 L CB -0.204 41.851 42.059 -0.006 0.000 1.263 283 L HN 0.070 nan 8.230 nan 0.000 0.484 284 R N 2.598 123.090 120.500 -0.014 0.000 2.630 284 R HA 0.276 4.618 4.340 0.005 0.000 0.286 284 R C 0.123 176.418 176.300 -0.008 0.000 1.391 284 R CA 0.494 56.587 56.100 -0.012 0.000 1.027 284 R CB -0.750 29.541 30.300 -0.015 0.000 1.099 284 R HN 0.412 nan 8.270 nan 0.000 0.525 285 G N 0.970 109.767 108.800 -0.006 0.000 2.627 285 G HA2 -0.223 3.740 3.960 0.005 0.000 0.680 285 G HA3 -0.223 3.740 3.960 0.005 0.000 0.680 285 G C -0.423 174.476 174.900 -0.000 0.000 1.341 285 G CA -0.428 44.670 45.100 -0.003 0.000 0.835 285 G HN 0.354 nan 8.290 nan 0.000 0.643 286 T N 0.977 115.531 114.554 0.000 0.000 2.775 286 T HA 0.504 4.857 4.350 0.005 0.000 0.281 286 T C 0.562 175.264 174.700 0.004 0.000 0.908 286 T CA 0.510 62.611 62.100 0.002 0.000 1.123 286 T CB -0.349 68.520 68.868 0.002 0.000 0.879 286 T HN 0.624 nan 8.240 nan 0.000 0.547 287 K N 2.825 123.229 120.400 0.006 0.000 2.303 287 K HA 0.789 5.112 4.320 0.005 0.000 0.233 287 K C 0.138 176.744 176.600 0.010 0.000 1.046 287 K CA -1.253 55.039 56.287 0.009 0.000 0.895 287 K CB 1.506 34.012 32.500 0.011 0.000 1.220 287 K HN 0.608 nan 8.250 nan 0.000 0.470 288 A N 0.615 123.442 122.820 0.011 0.000 2.313 288 A HA 0.187 4.510 4.320 0.005 0.000 0.261 288 A C 0.751 178.344 177.584 0.016 0.000 1.090 288 A CA -0.231 51.813 52.037 0.012 0.000 0.807 288 A CB 0.138 19.145 19.000 0.011 0.000 1.055 288 A HN 0.569 nan 8.150 nan 0.000 0.492 289 L N 0.757 121.989 121.223 0.015 0.000 2.068 289 L HA -0.061 4.281 4.340 0.005 0.000 0.204 289 L C 2.959 179.842 176.870 0.022 0.000 1.076 289 L CA 2.873 57.724 54.840 0.019 0.000 0.753 289 L CB -1.107 40.961 42.059 0.016 0.000 0.910 289 L HN 0.957 nan 8.230 nan 0.000 0.439 290 T N -2.994 111.569 114.554 0.016 0.000 2.962 290 T HA -0.163 4.190 4.350 0.005 0.000 0.270 290 T C 0.958 175.669 174.700 0.019 0.000 1.088 290 T CA 0.014 62.122 62.100 0.014 0.000 1.127 290 T CB -0.554 68.318 68.868 0.008 0.000 0.883 290 T HN 0.341 nan 8.240 nan 0.000 0.493 291 E N 1.495 121.708 120.200 0.021 0.000 2.529 291 E HA 0.115 4.467 4.350 0.005 0.000 0.259 291 E C -0.624 175.997 176.600 0.035 0.000 0.966 291 E CA -0.318 56.096 56.400 0.023 0.000 0.937 291 E CB 0.508 30.221 29.700 0.021 0.000 0.923 291 E HN 0.212 nan 8.360 nan 0.000 0.468 292 V N 5.947 125.882 119.914 0.036 0.000 2.649 292 V HA 0.194 4.317 4.120 0.005 0.000 0.292 292 V C 0.394 176.524 176.094 0.059 0.000 1.055 292 V CA -0.264 62.068 62.300 0.053 0.000 1.023 292 V CB 1.072 32.922 31.823 0.046 0.000 0.992 292 V HN 0.533 nan 8.190 nan 0.000 0.480 293 I N 5.376 125.999 120.570 0.088 0.000 2.533 293 I HA 0.457 4.630 4.170 0.005 0.000 0.290 293 I C -2.566 173.603 176.117 0.086 0.000 1.056 293 I CA -2.246 59.097 61.300 0.072 0.000 1.057 293 I CB 2.446 40.482 38.000 0.059 0.000 1.240 293 I HN 0.475 nan 8.210 nan 0.000 0.423 294 P HA 0.349 nan 4.420 nan 0.000 0.296 294 P C -0.886 176.405 177.300 -0.016 0.000 1.306 294 P CA -0.663 62.461 63.100 0.040 0.000 0.818 294 P CB 1.543 33.260 31.700 0.028 0.000 0.969 295 L N 3.644 124.834 121.223 -0.054 0.000 2.410 295 L HA 0.206 4.548 4.340 0.005 0.000 0.273 295 L C 1.794 178.611 176.870 -0.088 0.000 1.144 295 L CA 0.640 55.395 54.840 -0.143 0.000 0.863 295 L CB -0.114 41.779 42.059 -0.276 0.000 1.140 295 L HN 0.500 nan 8.230 nan 0.000 0.463 296 T N -1.009 113.493 114.554 -0.087 0.000 2.732 296 T HA 0.137 4.490 4.350 0.005 0.000 0.287 296 T C 1.071 175.735 174.700 -0.060 0.000 0.993 296 T CA -0.119 61.946 62.100 -0.059 0.000 0.966 296 T CB 0.582 69.418 68.868 -0.052 0.000 1.047 296 T HN 0.707 nan 8.240 nan 0.000 0.527 297 E N 0.235 120.409 120.200 -0.043 0.000 2.031 297 E HA -0.191 4.162 4.350 0.005 0.000 0.193 297 E C 2.045 178.618 176.600 -0.046 0.000 0.994 297 E CA 1.562 57.939 56.400 -0.038 0.000 0.800 297 E CB -0.140 29.544 29.700 -0.027 0.000 0.752 297 E HN 0.817 nan 8.360 nan 0.000 0.447 298 E N -0.137 120.035 120.200 -0.046 0.000 2.268 298 E HA -0.137 4.216 4.350 0.005 0.000 0.195 298 E C 1.856 178.416 176.600 -0.067 0.000 0.995 298 E CA 0.543 56.913 56.400 -0.049 0.000 0.836 298 E CB 0.020 29.694 29.700 -0.043 0.000 0.763 298 E HN 0.342 nan 8.360 nan 0.000 0.491 299 A N 1.744 124.514 122.820 -0.083 0.000 1.840 299 A HA -0.164 4.159 4.320 0.005 0.000 0.214 299 A C 2.050 179.553 177.584 -0.135 0.000 1.198 299 A CA 0.886 52.852 52.037 -0.118 0.000 0.608 299 A CB -0.222 18.692 19.000 -0.143 0.000 0.839 299 A HN 0.027 nan 8.150 nan 0.000 0.443 300 E N -0.394 119.732 120.200 -0.124 0.000 2.097 300 E HA -0.218 4.135 4.350 0.005 0.000 0.196 300 E C 1.961 178.512 176.600 -0.081 0.000 1.000 300 E CA 1.388 57.721 56.400 -0.111 0.000 0.804 300 E CB -0.450 29.205 29.700 -0.074 0.000 0.740 300 E HN 0.481 nan 8.360 nan 0.000 0.454 301 L N 1.565 122.749 121.223 -0.065 0.000 1.948 301 L HA -0.202 4.141 4.340 0.005 0.000 0.212 301 L C 2.427 179.262 176.870 -0.058 0.000 1.074 301 L CA 2.278 57.088 54.840 -0.050 0.000 0.753 301 L CB -0.740 41.295 42.059 -0.041 0.000 0.888 301 L HN 0.091 nan 8.230 nan 0.000 0.432 302 E N -0.490 119.670 120.200 -0.066 0.000 2.086 302 E HA -0.331 4.022 4.350 0.005 0.000 0.205 302 E C 2.302 178.854 176.600 -0.080 0.000 1.027 302 E CA 2.367 58.725 56.400 -0.070 0.000 0.830 302 E CB -0.496 29.157 29.700 -0.077 0.000 0.751 302 E HN 0.564 nan 8.360 nan 0.000 0.456 303 L N 0.370 121.529 121.223 -0.106 0.000 1.951 303 L HA -0.277 4.065 4.340 0.005 0.000 0.222 303 L C 2.519 179.347 176.870 -0.069 0.000 1.078 303 L CA 2.256 57.029 54.840 -0.111 0.000 0.778 303 L CB -0.541 41.418 42.059 -0.167 0.000 0.893 303 L HN 0.275 nan 8.230 nan 0.000 0.436 304 A N -0.893 121.894 122.820 -0.054 0.000 1.978 304 A HA -0.307 4.016 4.320 0.005 0.000 0.220 304 A C 2.160 179.722 177.584 -0.035 0.000 1.170 304 A CA 1.993 54.012 52.037 -0.031 0.000 0.636 304 A CB -0.774 18.213 19.000 -0.021 0.000 0.810 304 A HN 0.708 nan 8.150 nan 0.000 0.448 305 E N -0.106 120.069 120.200 -0.042 0.000 2.038 305 E HA -0.232 4.121 4.350 0.005 0.000 0.195 305 E C 1.880 178.449 176.600 -0.052 0.000 1.000 305 E CA 1.401 57.777 56.400 -0.040 0.000 0.803 305 E CB -0.133 29.542 29.700 -0.041 0.000 0.750 305 E HN 0.608 nan 8.360 nan 0.000 0.448 306 N N 0.568 119.229 118.700 -0.065 0.000 2.025 306 N HA -0.194 4.548 4.740 0.005 0.000 0.194 306 N C 1.862 177.312 175.510 -0.099 0.000 1.044 306 N CA 1.003 53.999 53.050 -0.088 0.000 0.851 306 N CB -0.488 37.945 38.487 -0.089 0.000 1.036 306 N HN 0.136 nan 8.380 nan 0.000 0.422 307 R N 1.132 121.590 120.500 -0.069 0.000 2.204 307 R HA -0.152 4.191 4.340 0.005 0.000 0.253 307 R C 1.570 177.835 176.300 -0.057 0.000 1.172 307 R CA 1.220 57.287 56.100 -0.055 0.000 0.994 307 R CB 0.126 30.415 30.300 -0.017 0.000 0.874 307 R HN 0.305 nan 8.270 nan 0.000 0.462 308 E N 0.252 120.421 120.200 -0.051 0.000 2.028 308 E HA -0.153 4.200 4.350 0.005 0.000 0.190 308 E C 2.064 178.632 176.600 -0.053 0.000 0.984 308 E CA 0.816 57.195 56.400 -0.035 0.000 0.800 308 E CB -0.102 29.586 29.700 -0.020 0.000 0.758 308 E HN 0.315 nan 8.360 nan 0.000 0.448 309 I N 1.531 122.047 120.570 -0.090 0.000 2.248 309 I HA -0.273 3.900 4.170 0.005 0.000 0.248 309 I C 2.351 178.316 176.117 -0.253 0.000 1.107 309 I CA 1.127 62.350 61.300 -0.127 0.000 1.373 309 I CB -1.176 36.721 38.000 -0.171 0.000 1.055 309 I HN 0.123 nan 8.210 nan 0.000 0.418 310 L N 0.185 121.197 121.223 -0.353 0.000 2.642 310 L HA -0.148 4.195 4.340 0.005 0.000 0.236 310 L C 2.271 179.098 176.870 -0.073 0.000 1.169 310 L CA 0.641 55.229 54.840 -0.421 0.000 0.851 310 L CB -0.574 41.319 42.059 -0.277 0.000 0.968 310 L HN 0.259 nan 8.230 nan 0.000 0.453 311 K N 0.275 120.672 120.400 -0.004 0.000 2.121 311 K HA 0.023 4.346 4.320 0.005 0.000 0.203 311 K C 0.831 177.512 176.600 0.135 0.000 1.041 311 K CA 0.314 56.642 56.287 0.069 0.000 0.969 311 K CB 0.023 32.550 32.500 0.045 0.000 0.799 311 K HN 0.024 nan 8.250 nan 0.000 0.456 312 E N 3.161 123.453 120.200 0.154 0.000 2.166 312 E HA 0.120 4.473 4.350 0.005 0.000 0.279 312 E C -2.516 174.255 176.600 0.285 0.000 1.095 312 E CA -2.583 53.939 56.400 0.204 0.000 0.888 312 E CB 0.599 30.424 29.700 0.208 0.000 1.041 312 E HN -0.102 nan 8.360 nan 0.000 0.414 313 P HA -0.075 nan 4.420 nan 0.000 0.268 313 P C -0.170 177.156 177.300 0.044 0.000 1.208 313 P CA -0.296 62.889 63.100 0.140 0.000 0.777 313 P CB 0.599 32.367 31.700 0.113 0.000 0.875 314 V N 3.139 122.923 119.914 -0.216 0.000 3.840 314 V HA -0.089 4.034 4.120 0.005 0.000 0.300 314 V C -0.165 175.886 176.094 -0.071 0.000 1.124 314 V CA 0.528 62.612 62.300 -0.359 0.000 1.229 314 V CB -0.142 31.449 31.823 -0.387 0.000 1.114 314 V HN 0.557 nan 8.190 nan 0.000 0.491 315 H N 1.136 120.192 119.070 -0.023 0.000 2.609 315 H HA 0.625 5.183 4.556 0.004 0.000 0.344 315 H C 0.567 175.907 175.328 0.021 0.000 1.040 315 H CA -0.420 55.641 56.048 0.022 0.000 1.216 315 H CB 1.619 31.406 29.762 0.042 0.000 1.529 315 H HN 1.046 nan 8.280 nan 0.000 0.519 316 G N 1.811 110.713 108.800 0.171 0.000 2.164 316 G HA2 -0.261 3.702 3.960 0.005 0.000 0.154 316 G HA3 -0.261 3.702 3.960 0.005 0.000 0.154 316 G C 0.197 174.865 174.900 -0.386 0.000 1.014 316 G CA -0.004 45.156 45.100 0.100 0.000 0.683 316 G HN 0.686 nan 8.290 nan 0.000 0.500 317 V N 0.070 119.886 119.914 -0.163 0.000 2.008 317 V HA 0.653 4.776 4.120 0.005 0.000 0.262 317 V C 0.116 176.150 176.094 -0.099 0.000 1.580 317 V CA -1.029 61.147 62.300 -0.206 0.000 1.515 317 V CB -1.716 30.081 31.823 -0.043 0.000 1.474 317 V HN 0.750 nan 8.190 nan 0.000 0.504 318 Y N 1.434 121.782 120.300 0.080 0.000 2.342 318 Y HA 0.691 5.243 4.550 0.004 0.000 0.338 318 Y C -0.208 175.747 175.900 0.092 0.000 0.965 318 Y CA -2.892 55.265 58.100 0.094 0.000 1.159 318 Y CB 0.182 38.673 38.460 0.051 0.000 1.157 318 Y HN 0.420 nan 8.280 nan 0.000 0.486 319 Y N 3.301 123.700 120.300 0.165 0.000 2.702 319 Y HA 0.238 4.790 4.550 0.004 0.000 0.336 319 Y C -0.508 175.455 175.900 0.105 0.000 1.235 319 Y CA -0.077 58.060 58.100 0.061 0.000 1.492 319 Y CB 0.634 39.191 38.460 0.162 0.000 1.308 319 Y HN 0.825 nan 8.280 nan 0.000 0.589 320 D N 8.309 128.161 120.400 -0.914 0.000 2.402 320 D HA 0.282 4.925 4.640 0.005 0.000 0.252 320 D C -2.091 173.644 176.300 -0.942 0.000 1.294 320 D CA -2.369 51.198 54.000 -0.722 0.000 0.948 320 D CB 1.525 42.187 40.800 -0.231 0.000 1.202 320 D HN 0.349 nan 8.370 nan 0.000 0.561 321 P HA -0.205 nan 4.420 nan 0.000 0.219 321 P C 1.007 178.218 177.300 -0.147 0.000 1.144 321 P CA 0.910 63.793 63.100 -0.361 0.000 0.806 321 P CB 0.160 31.802 31.700 -0.096 0.000 0.771 322 S N -2.229 113.372 115.700 -0.165 0.000 2.603 322 S HA 0.067 4.540 4.470 0.005 0.000 0.220 322 S C 0.758 175.311 174.600 -0.078 0.000 0.967 322 S CA -0.128 58.018 58.200 -0.090 0.000 0.920 322 S CB -0.518 62.634 63.200 -0.079 0.000 0.773 322 S HN 0.153 nan 8.310 nan 0.000 0.529 323 K N 0.575 120.913 120.400 -0.102 0.000 2.350 323 K HA 0.484 4.807 4.320 0.005 0.000 0.241 323 K C -1.187 175.374 176.600 -0.064 0.000 0.994 323 K CA -0.985 55.255 56.287 -0.078 0.000 0.839 323 K CB 0.747 33.192 32.500 -0.092 0.000 1.244 323 K HN 0.019 nan 8.250 nan 0.000 0.443 324 D N 0.562 120.922 120.400 -0.067 0.000 2.384 324 D HA 0.214 4.857 4.640 0.005 0.000 0.244 324 D C -0.843 175.368 176.300 -0.148 0.000 1.251 324 D CA -0.140 53.813 54.000 -0.079 0.000 0.961 324 D CB 0.506 41.260 40.800 -0.078 0.000 1.116 324 D HN 0.046 nan 8.370 nan 0.000 0.484 325 L N 1.340 122.445 121.223 -0.196 0.000 2.349 325 L HA 0.348 4.691 4.340 0.005 0.000 0.278 325 L C -1.136 175.497 176.870 -0.396 0.000 0.996 325 L CA -0.463 54.178 54.840 -0.330 0.000 0.825 325 L CB 1.210 43.057 42.059 -0.354 0.000 1.243 325 L HN 0.201 nan 8.230 nan 0.000 0.412 326 I N 4.124 124.352 120.570 -0.571 0.000 2.336 326 I HA 0.590 4.762 4.170 0.005 0.000 0.292 326 I C 0.211 175.869 176.117 -0.765 0.000 0.991 326 I CA -0.555 60.329 61.300 -0.694 0.000 1.227 326 I CB 1.361 38.772 38.000 -0.981 0.000 1.366 326 I HN 0.657 nan 8.210 nan 0.000 0.466 327 A N 6.500 128.933 122.820 -0.645 0.000 2.318 327 A HA 0.679 5.002 4.320 0.005 0.000 0.317 327 A C -0.291 177.087 177.584 -0.344 0.000 1.159 327 A CA -0.583 51.096 52.037 -0.596 0.000 0.799 327 A CB 1.103 19.448 19.000 -1.091 0.000 1.194 327 A HN 0.747 nan 8.150 nan 0.000 0.479 328 E N 1.888 122.019 120.200 -0.114 0.000 2.199 328 E HA 0.493 4.846 4.350 0.005 0.000 0.269 328 E C -1.103 175.536 176.600 0.065 0.000 0.899 328 E CA -0.713 55.700 56.400 0.022 0.000 0.772 328 E CB 1.939 31.723 29.700 0.141 0.000 1.155 328 E HN 0.511 nan 8.360 nan 0.000 0.408 329 I N 2.322 122.952 120.570 0.100 0.000 2.433 329 I HA 0.293 4.465 4.170 0.005 0.000 0.292 329 I C -0.390 175.808 176.117 0.135 0.000 1.001 329 I CA -0.917 60.483 61.300 0.168 0.000 1.119 329 I CB 1.386 39.523 38.000 0.228 0.000 1.289 329 I HN 0.456 nan 8.210 nan 0.000 0.438 330 Q N 3.877 123.728 119.800 0.084 0.000 2.316 330 Q HA 0.369 4.712 4.340 0.005 0.000 0.264 330 Q C -0.379 175.587 176.000 -0.056 0.000 0.987 330 Q CA -0.492 55.279 55.803 -0.054 0.000 0.852 330 Q CB 2.378 30.960 28.738 -0.259 0.000 1.287 330 Q HN 0.377 nan 8.270 nan 0.000 0.448 331 K N 2.255 122.548 120.400 -0.178 0.000 2.285 331 K HA 0.101 4.424 4.320 0.005 0.000 0.286 331 K C 0.008 176.355 176.600 -0.423 0.000 1.072 331 K CA -0.085 55.874 56.287 -0.546 0.000 0.913 331 K CB 0.666 32.858 32.500 -0.513 0.000 1.067 331 K HN 0.515 nan 8.250 nan 0.000 0.479 332 Q N 2.538 122.056 119.800 -0.470 0.000 2.356 332 Q HA 0.127 4.470 4.340 0.005 0.000 0.205 332 Q C 0.630 176.468 176.000 -0.270 0.000 0.901 332 Q CA 0.527 56.161 55.803 -0.282 0.000 0.938 332 Q CB 0.725 29.355 28.738 -0.180 0.000 1.081 332 Q HN 1.011 nan 8.270 nan 0.000 0.517 333 G N 1.576 110.137 108.800 -0.398 0.000 2.915 333 G HA2 -0.343 3.620 3.960 0.005 0.000 0.337 333 G HA3 -0.343 3.620 3.960 0.005 0.000 0.337 333 G C -0.147 174.655 174.900 -0.163 0.000 1.477 333 G CA 0.154 45.099 45.100 -0.259 0.000 0.916 333 G HN 0.311 nan 8.290 nan 0.000 0.550 334 Q N -1.731 118.017 119.800 -0.087 0.000 2.424 334 Q HA -0.200 4.143 4.340 0.005 0.000 0.234 334 Q C 1.749 177.751 176.000 0.003 0.000 0.748 334 Q CA 2.250 58.033 55.803 -0.033 0.000 1.286 334 Q CB -1.692 27.026 28.738 -0.034 0.000 1.494 334 Q HN 2.916 nan 8.270 nan 0.000 0.683 335 G N 0.162 108.968 108.800 0.009 0.000 2.179 335 G HA2 -0.358 3.605 3.960 0.005 0.000 0.260 335 G HA3 -0.358 3.605 3.960 0.005 0.000 0.260 335 G C -0.128 174.906 174.900 0.222 0.000 0.977 335 G CA 0.688 45.885 45.100 0.162 0.000 0.641 335 G HN 0.371 nan 8.290 nan 0.000 0.533 336 Q N -0.607 119.207 119.800 0.023 0.000 2.235 336 Q HA 0.652 4.995 4.340 0.005 0.000 0.250 336 Q C -0.602 175.368 176.000 -0.049 0.000 0.909 336 Q CA -0.586 55.268 55.803 0.086 0.000 0.910 336 Q CB 0.607 29.352 28.738 0.011 0.000 1.223 336 Q HN 0.349 nan 8.270 nan 0.000 0.432 337 W N 0.832 122.216 121.300 0.140 0.000 3.029 337 W HA 0.652 5.315 4.660 0.005 0.000 0.339 337 W C -0.881 175.721 176.519 0.140 0.000 1.198 337 W CA -0.517 56.915 57.345 0.146 0.000 1.148 337 W CB 1.885 31.474 29.460 0.215 0.000 1.451 337 W HN 0.721 nan 8.180 nan 0.000 0.564 338 T N -0.678 114.068 114.554 0.320 0.000 2.900 338 T HA 0.787 5.139 4.350 0.005 0.000 0.303 338 T C -1.465 173.340 174.700 0.175 0.000 1.142 338 T CA -0.754 61.448 62.100 0.170 0.000 1.007 338 T CB 1.954 70.789 68.868 -0.055 0.000 1.156 338 T HN 0.648 nan 8.240 nan 0.000 0.490 339 Y N -0.479 119.752 120.300 -0.115 0.000 2.625 339 Y HA 0.857 5.409 4.550 0.005 0.000 0.338 339 Y C -1.573 174.202 175.900 -0.208 0.000 1.123 339 Y CA -1.362 56.649 58.100 -0.147 0.000 1.046 339 Y CB 1.344 39.757 38.460 -0.078 0.000 1.299 339 Y HN 0.704 nan 8.280 nan 0.000 0.464 340 Q N 1.873 121.610 119.800 -0.104 0.000 2.359 340 Q HA 0.721 5.063 4.340 0.005 0.000 0.274 340 Q C -1.566 174.449 176.000 0.026 0.000 1.074 340 Q CA -0.581 55.148 55.803 -0.123 0.000 0.810 340 Q CB 3.330 32.023 28.738 -0.074 0.000 1.342 340 Q HN 0.753 nan 8.270 nan 0.000 0.427 341 I N 2.953 123.529 120.570 0.009 0.000 2.436 341 I HA 0.591 4.764 4.170 0.005 0.000 0.289 341 I C -1.138 174.929 176.117 -0.083 0.000 1.010 341 I CA -1.038 60.194 61.300 -0.112 0.000 1.098 341 I CB 0.888 38.839 38.000 -0.083 0.000 1.266 341 I HN 0.682 nan 8.210 nan 0.000 0.434 342 Y N 3.098 123.277 120.300 -0.201 0.000 2.689 342 Y HA 0.511 5.064 4.550 0.005 0.000 0.333 342 Y C -0.153 175.611 175.900 -0.227 0.000 1.190 342 Y CA -0.871 57.109 58.100 -0.201 0.000 1.063 342 Y CB 1.157 39.532 38.460 -0.142 0.000 1.294 342 Y HN 0.416 nan 8.280 nan 0.000 0.466 343 Q N -0.495 119.311 119.800 0.010 0.000 2.422 343 Q HA 0.274 4.617 4.340 0.005 0.000 0.255 343 Q C -0.702 175.343 176.000 0.076 0.000 0.864 343 Q CA 0.218 55.985 55.803 -0.061 0.000 0.968 343 Q CB 1.172 29.838 28.738 -0.121 0.000 1.130 343 Q HN 0.595 nan 8.270 nan 0.000 0.556 344 E N 1.411 121.674 120.200 0.105 0.000 2.293 344 E HA 0.312 4.665 4.350 0.005 0.000 0.270 344 E C -2.643 173.871 176.600 -0.144 0.000 0.879 344 E CA -2.272 54.129 56.400 0.001 0.000 0.756 344 E CB 1.949 31.611 29.700 -0.063 0.000 1.208 344 E HN -0.042 nan 8.360 nan 0.000 0.428 345 P HA -0.045 nan 4.420 nan 0.000 0.262 345 P C -0.181 176.740 177.300 -0.631 0.000 1.182 345 P CA 0.242 62.854 63.100 -0.814 0.000 0.761 345 P CB 0.160 31.338 31.700 -0.870 0.000 0.795 346 F N 0.093 119.831 119.950 -0.353 0.000 2.748 346 F HA -0.186 4.344 4.527 0.005 0.000 0.370 346 F C 0.765 176.442 175.800 -0.205 0.000 0.620 346 F CA 0.832 58.688 58.000 -0.241 0.000 1.233 346 F CB -1.997 36.862 39.000 -0.234 0.000 1.708 346 F HN 0.362 nan 8.300 nan 0.000 0.298 347 K N 1.631 121.988 120.400 -0.072 0.000 2.847 347 K HA 0.268 4.591 4.320 0.005 0.000 0.213 347 K C 0.113 176.694 176.600 -0.032 0.000 1.174 347 K CA -0.238 56.002 56.287 -0.079 0.000 1.095 347 K CB 0.009 32.435 32.500 -0.122 0.000 1.581 347 K HN 0.177 nan 8.250 nan 0.000 0.514 348 N N 1.484 120.187 118.700 0.004 0.000 2.407 348 N HA -0.004 4.739 4.740 0.005 0.000 0.250 348 N C 0.973 176.507 175.510 0.041 0.000 1.236 348 N CA 0.272 53.362 53.050 0.067 0.000 0.879 348 N CB 1.246 39.780 38.487 0.078 0.000 1.088 348 N HN 0.278 nan 8.380 nan 0.000 0.450 349 L N 0.792 122.046 121.223 0.052 0.000 2.609 349 L HA 0.209 4.552 4.340 0.005 0.000 0.230 349 L C 0.787 177.765 176.870 0.181 0.000 1.087 349 L CA 0.409 55.307 54.840 0.097 0.000 0.874 349 L CB 0.253 42.312 42.059 0.000 0.000 1.114 349 L HN 0.527 nan 8.230 nan 0.000 0.488 350 K N -0.230 120.237 120.400 0.112 0.000 2.642 350 K HA 0.339 4.662 4.320 0.005 0.000 0.290 350 K C -1.582 174.973 176.600 -0.075 0.000 1.006 350 K CA -0.369 55.957 56.287 0.065 0.000 0.869 350 K CB 2.129 34.710 32.500 0.135 0.000 1.499 350 K HN -0.131 nan 8.250 nan 0.000 0.403 351 T N -0.501 113.941 114.554 -0.186 0.000 3.548 351 T HA 0.599 4.952 4.350 0.005 0.000 0.329 351 T C -0.337 174.090 174.700 -0.455 0.000 0.960 351 T CA -0.529 61.342 62.100 -0.383 0.000 1.041 351 T CB 1.217 69.975 68.868 -0.183 0.000 1.065 351 T HN 0.692 nan 8.240 nan 0.000 0.459 352 G N 2.010 110.260 108.800 -0.918 0.000 3.222 352 G HA2 0.845 4.808 3.960 0.005 0.000 0.263 352 G HA3 0.845 4.808 3.960 0.005 0.000 0.263 352 G C -1.333 173.440 174.900 -0.212 0.000 1.312 352 G CA -1.104 43.722 45.100 -0.456 0.000 0.934 352 G HN 0.770 nan 8.290 nan 0.000 0.577 353 K N -1.818 118.676 120.400 0.157 0.000 2.197 353 K HA 0.588 4.911 4.320 0.005 0.000 0.247 353 K C -2.063 174.808 176.600 0.452 0.000 1.077 353 K CA -0.812 55.647 56.287 0.286 0.000 0.882 353 K CB 2.565 35.167 32.500 0.170 0.000 1.396 353 K HN 0.438 nan 8.250 nan 0.000 0.482 354 Y N 0.208 120.662 120.300 0.257 0.000 2.358 354 Y HA 0.468 5.021 4.550 0.005 0.000 0.324 354 Y C -1.262 174.773 175.900 0.226 0.000 1.123 354 Y CA -0.581 57.641 58.100 0.203 0.000 1.067 354 Y CB 1.316 39.861 38.460 0.142 0.000 1.230 354 Y HN 0.762 nan 8.280 nan 0.000 0.429 355 A N 5.825 128.440 122.820 -0.342 0.000 2.450 355 A HA 0.656 4.979 4.320 0.005 0.000 0.281 355 A C -0.117 177.301 177.584 -0.277 0.000 1.372 355 A CA -0.786 51.127 52.037 -0.206 0.000 0.886 355 A CB 0.497 19.414 19.000 -0.138 0.000 1.462 355 A HN 0.829 nan 8.150 nan 0.000 0.514 356 R N -0.742 119.689 120.500 -0.116 0.000 2.726 356 R HA 0.246 4.589 4.340 0.005 0.000 0.272 356 R C -0.531 175.706 176.300 -0.104 0.000 1.097 356 R CA -0.417 55.646 56.100 -0.061 0.000 1.198 356 R CB 0.181 30.473 30.300 -0.013 0.000 1.114 356 R HN 0.627 nan 8.270 nan 0.000 0.550 357 M N 2.366 121.933 119.600 -0.055 0.000 2.216 357 M HA 0.207 4.689 4.480 0.005 0.000 0.356 357 M C -0.052 176.214 176.300 -0.057 0.000 1.205 357 M CA -0.041 55.219 55.300 -0.065 0.000 1.122 357 M CB 0.995 33.548 32.600 -0.078 0.000 1.571 357 M HN 0.465 nan 8.290 nan 0.000 0.464 358 R N 0.965 121.433 120.500 -0.053 0.000 2.229 358 R HA 0.469 4.812 4.340 0.005 0.000 0.332 358 R C 0.712 176.988 176.300 -0.041 0.000 0.989 358 R CA 0.758 56.835 56.100 -0.037 0.000 0.842 358 R CB 0.430 30.714 30.300 -0.025 0.000 1.119 358 R HN 0.980 nan 8.270 nan 0.000 0.456 359 G N 2.009 110.786 108.800 -0.038 0.000 2.176 359 G HA2 -0.252 3.711 3.960 0.005 0.000 0.253 359 G HA3 -0.252 3.711 3.960 0.005 0.000 0.253 359 G C -0.199 174.659 174.900 -0.069 0.000 0.979 359 G CA 0.097 45.173 45.100 -0.039 0.000 0.641 359 G HN 0.878 nan 8.290 nan 0.000 0.530 360 A N -0.775 121.981 122.820 -0.106 0.000 2.486 360 A HA 0.950 5.273 4.320 0.005 0.000 0.277 360 A C -0.205 177.269 177.584 -0.183 0.000 1.282 360 A CA 0.196 52.096 52.037 -0.228 0.000 0.784 360 A CB 0.630 19.423 19.000 -0.344 0.000 1.350 360 A HN 1.515 nan 8.150 nan 0.000 0.454 361 H N -1.554 117.502 119.070 -0.024 0.000 2.630 361 H HA 0.681 5.240 4.556 0.004 0.000 0.343 361 H C -0.043 175.272 175.328 -0.022 0.000 1.232 361 H CA -0.174 55.861 56.048 -0.022 0.000 1.294 361 H CB 0.353 30.098 29.762 -0.028 0.000 1.746 361 H HN 0.500 nan 8.280 nan 0.000 0.593 362 T N -0.232 114.448 114.554 0.210 0.000 3.316 362 T HA 0.176 4.529 4.350 0.005 0.000 0.341 362 T C -0.193 174.590 174.700 0.138 0.000 1.397 362 T CA -1.008 61.183 62.100 0.152 0.000 1.085 362 T CB -0.930 68.001 68.868 0.105 0.000 1.160 362 T HN 0.660 nan 8.240 nan 0.000 0.694 363 N N 2.750 121.545 118.700 0.158 0.000 2.546 363 N HA 0.156 4.899 4.740 0.005 0.000 0.238 363 N C 0.507 176.057 175.510 0.067 0.000 0.984 363 N CA -0.317 52.754 53.050 0.035 0.000 0.935 363 N CB 1.510 39.959 38.487 -0.065 0.000 1.122 363 N HN 0.482 nan 8.380 nan 0.000 0.510 364 D N 2.829 123.303 120.400 0.123 0.000 2.303 364 D HA -0.238 4.405 4.640 0.005 0.000 0.190 364 D C 1.699 178.161 176.300 0.269 0.000 1.011 364 D CA 1.772 55.923 54.000 0.253 0.000 0.860 364 D CB 0.161 41.083 40.800 0.202 0.000 0.961 364 D HN 0.353 nan 8.370 nan 0.000 0.453 365 V N 0.259 120.285 119.914 0.187 0.000 2.220 365 V HA -0.299 3.824 4.120 0.005 0.000 0.246 365 V C 2.468 178.638 176.094 0.126 0.000 1.049 365 V CA 2.303 64.747 62.300 0.239 0.000 1.003 365 V CB -0.667 31.335 31.823 0.298 0.000 0.634 365 V HN 0.296 nan 8.190 nan 0.000 0.444 366 K N -0.488 119.835 120.400 -0.128 0.000 2.097 366 K HA -0.346 3.976 4.320 0.005 0.000 0.214 366 K C 2.256 178.766 176.600 -0.151 0.000 1.052 366 K CA 2.434 58.480 56.287 -0.402 0.000 0.932 366 K CB -0.251 31.747 32.500 -0.837 0.000 0.716 366 K HN 0.578 nan 8.250 nan 0.000 0.455 367 Q N 0.430 120.168 119.800 -0.103 0.000 2.045 367 Q HA -0.205 4.138 4.340 0.005 0.000 0.206 367 Q C 2.311 178.007 176.000 -0.506 0.000 0.991 367 Q CA 1.951 57.644 55.803 -0.183 0.000 0.851 367 Q CB -0.215 28.516 28.738 -0.012 0.000 0.911 367 Q HN 0.399 nan 8.270 nan 0.000 0.418 368 L N 0.208 121.123 121.223 -0.513 0.000 1.990 368 L HA -0.267 4.076 4.340 0.005 0.000 0.213 368 L C 2.361 179.174 176.870 -0.095 0.000 1.072 368 L CA 1.647 56.209 54.840 -0.464 0.000 0.755 368 L CB -0.614 41.453 42.059 0.013 0.000 0.889 368 L HN 0.382 nan 8.230 nan 0.000 0.432 369 T N -0.539 114.117 114.554 0.170 0.000 2.624 369 T HA -0.260 4.092 4.350 0.005 0.000 0.268 369 T C 1.584 176.330 174.700 0.077 0.000 1.041 369 T CA 1.946 64.231 62.100 0.308 0.000 1.159 369 T CB -0.303 68.754 68.868 0.315 0.000 0.863 369 T HN 0.485 nan 8.240 nan 0.000 0.434 370 E N 1.291 121.436 120.200 -0.091 0.000 2.031 370 E HA -0.078 4.275 4.350 0.005 0.000 0.193 370 E C 2.707 179.046 176.600 -0.436 0.000 0.994 370 E CA 1.004 57.302 56.400 -0.171 0.000 0.800 370 E CB -0.377 29.298 29.700 -0.042 0.000 0.752 370 E HN 0.490 nan 8.360 nan 0.000 0.447 371 A N 1.553 123.853 122.820 -0.866 0.000 1.884 371 A HA -0.229 4.094 4.320 0.005 0.000 0.219 371 A C 2.625 179.894 177.584 -0.526 0.000 1.197 371 A CA 1.961 53.284 52.037 -1.189 0.000 0.637 371 A CB -1.098 17.200 19.000 -1.170 0.000 0.827 371 A HN 0.142 nan 8.150 nan 0.000 0.450 372 V N 0.067 119.836 119.914 -0.241 0.000 2.332 372 V HA -0.365 3.758 4.120 0.005 0.000 0.248 372 V C 2.672 178.757 176.094 -0.015 0.000 1.055 372 V CA 2.390 64.654 62.300 -0.061 0.000 1.038 372 V CB -1.052 30.729 31.823 -0.070 0.000 0.651 372 V HN 0.683 nan 8.190 nan 0.000 0.450 373 Q N -0.463 119.317 119.800 -0.033 0.000 2.084 373 Q HA -0.214 4.129 4.340 0.005 0.000 0.202 373 Q C 2.440 178.500 176.000 0.100 0.000 0.978 373 Q CA 1.172 57.015 55.803 0.068 0.000 0.844 373 Q CB -0.316 28.275 28.738 -0.244 0.000 0.898 373 Q HN 0.424 nan 8.270 nan 0.000 0.426 374 K N 1.222 121.579 120.400 -0.071 0.000 2.001 374 K HA -0.172 4.151 4.320 0.005 0.000 0.214 374 K C 2.011 178.524 176.600 -0.144 0.000 1.050 374 K CA 1.304 57.540 56.287 -0.085 0.000 0.934 374 K CB -0.323 32.080 32.500 -0.162 0.000 0.718 374 K HN 0.189 nan 8.250 nan 0.000 0.443 375 I N 1.267 121.695 120.570 -0.237 0.000 2.264 375 I HA -0.237 3.936 4.170 0.005 0.000 0.248 375 I C 2.184 178.253 176.117 -0.080 0.000 1.111 375 I CA 1.479 62.606 61.300 -0.288 0.000 1.382 375 I CB -1.969 35.843 38.000 -0.312 0.000 1.060 375 I HN 0.164 nan 8.210 nan 0.000 0.418 376 T N 0.932 115.539 114.554 0.088 0.000 2.737 376 T HA -0.149 4.203 4.350 0.005 0.000 0.265 376 T C 1.986 176.532 174.700 -0.258 0.000 1.038 376 T CA 2.308 64.374 62.100 -0.056 0.000 1.144 376 T CB -0.735 68.004 68.868 -0.214 0.000 0.866 376 T HN 0.579 nan 8.240 nan 0.000 0.434 377 T N 1.373 115.869 114.554 -0.097 0.000 2.708 377 T HA -0.123 4.230 4.350 0.005 0.000 0.266 377 T C 1.781 176.379 174.700 -0.170 0.000 1.037 377 T CA 1.330 63.410 62.100 -0.034 0.000 1.146 377 T CB -0.568 68.441 68.868 0.236 0.000 0.865 377 T HN 0.434 nan 8.240 nan 0.000 0.435 378 E N 1.153 121.195 120.200 -0.263 0.000 2.130 378 E HA -0.138 4.215 4.350 0.005 0.000 0.196 378 E C 2.578 178.927 176.600 -0.418 0.000 0.998 378 E CA 1.549 57.622 56.400 -0.544 0.000 0.806 378 E CB -0.222 28.998 29.700 -0.799 0.000 0.738 378 E HN 0.571 nan 8.360 nan 0.000 0.459 379 S N 0.501 116.029 115.700 -0.286 0.000 2.368 379 S HA -0.103 4.369 4.470 0.005 0.000 0.224 379 S C 2.019 176.414 174.600 -0.343 0.000 1.029 379 S CA 0.701 58.805 58.200 -0.160 0.000 0.988 379 S CB -0.142 63.006 63.200 -0.086 0.000 0.838 379 S HN 0.213 nan 8.310 nan 0.000 0.462 380 I N 1.395 121.686 120.570 -0.466 0.000 2.099 380 I HA -0.171 4.002 4.170 0.005 0.000 0.239 380 I C 2.232 177.992 176.117 -0.595 0.000 1.066 380 I CA 1.079 61.984 61.300 -0.658 0.000 1.324 380 I CB -0.803 36.761 38.000 -0.727 0.000 1.037 380 I HN 0.132 nan 8.210 nan 0.000 0.401 381 V N 1.275 120.915 119.914 -0.456 0.000 2.324 381 V HA -0.287 3.835 4.120 0.005 0.000 0.250 381 V C 2.243 178.188 176.094 -0.249 0.000 1.060 381 V CA 2.060 64.197 62.300 -0.272 0.000 1.042 381 V CB -0.498 31.341 31.823 0.028 0.000 0.650 381 V HN 0.364 nan 8.190 nan 0.000 0.450 382 I N -2.317 117.964 120.570 -0.482 0.000 2.585 382 I HA -0.086 4.087 4.170 0.005 0.000 0.254 382 I C 1.966 177.408 176.117 -1.126 0.000 1.129 382 I CA 1.190 61.996 61.300 -0.822 0.000 1.455 382 I CB -0.122 37.068 38.000 -1.351 0.000 1.111 382 I HN 0.368 nan 8.210 nan 0.000 0.433 383 W N 0.279 121.147 121.300 -0.719 0.000 2.725 383 W HA 0.384 5.047 4.660 0.004 0.000 0.336 383 W C 1.116 176.913 176.519 -1.204 0.000 1.012 383 W CA 0.391 57.142 57.345 -0.989 0.000 1.566 383 W CB -0.119 28.740 29.460 -1.002 0.000 1.068 383 W HN 0.193 nan 8.180 nan 0.000 0.546 384 G N 2.895 111.070 108.800 -1.042 0.000 2.338 384 G HA2 -0.303 3.660 3.960 0.005 0.000 0.296 384 G HA3 -0.303 3.660 3.960 0.005 0.000 0.296 384 G C -0.100 174.559 174.900 -0.402 0.000 1.040 384 G CA 0.755 45.394 45.100 -0.769 0.000 1.004 384 G HN 0.229 nan 8.290 nan 0.000 0.509 385 K N -1.063 119.078 120.400 -0.431 0.000 2.575 385 K HA 0.555 4.877 4.320 0.005 0.000 0.279 385 K C -0.629 175.797 176.600 -0.290 0.000 0.969 385 K CA -0.832 55.320 56.287 -0.226 0.000 0.868 385 K CB 1.525 33.988 32.500 -0.062 0.000 1.457 385 K HN 0.085 nan 8.250 nan 0.000 0.426 386 T N 3.058 117.514 114.554 -0.163 0.000 2.824 386 T HA 0.423 4.775 4.350 0.005 0.000 0.280 386 T C -2.432 172.222 174.700 -0.077 0.000 0.995 386 T CA -1.396 60.620 62.100 -0.140 0.000 1.009 386 T CB 1.339 70.171 68.868 -0.061 0.000 0.955 386 T HN 0.341 nan 8.240 nan 0.000 0.452 387 P HA 0.308 nan 4.420 nan 0.000 0.278 387 P C -0.782 176.463 177.300 -0.091 0.000 1.258 387 P CA -0.776 62.190 63.100 -0.223 0.000 0.811 387 P CB 0.922 32.339 31.700 -0.471 0.000 1.063 388 K N 1.830 122.125 120.400 -0.175 0.000 2.253 388 K HA 0.321 4.643 4.320 0.005 0.000 0.277 388 K C -0.787 175.753 176.600 -0.101 0.000 1.053 388 K CA -0.642 55.621 56.287 -0.041 0.000 0.892 388 K CB -0.085 32.360 32.500 -0.091 0.000 1.102 388 K HN 0.305 nan 8.250 nan 0.000 0.469 389 F N 2.559 122.446 119.950 -0.104 0.000 2.396 389 F HA 0.266 4.796 4.527 0.004 0.000 0.343 389 F C 1.072 176.798 175.800 -0.124 0.000 1.104 389 F CA -0.305 57.635 58.000 -0.100 0.000 1.161 389 F CB 0.862 39.823 39.000 -0.066 0.000 1.146 389 F HN 0.158 nan 8.300 nan 0.000 0.522 390 K N 4.930 125.344 120.400 0.023 0.000 2.356 390 K HA 0.365 4.688 4.320 0.005 0.000 0.243 390 K C -0.925 175.689 176.600 0.023 0.000 1.072 390 K CA -0.261 56.030 56.287 0.008 0.000 1.014 390 K CB 0.457 32.981 32.500 0.040 0.000 1.523 390 K HN 0.502 nan 8.250 nan 0.000 0.455 391 L N 4.647 125.830 121.223 -0.066 0.000 2.360 391 L HA 0.180 4.523 4.340 0.005 0.000 0.276 391 L C -1.642 175.264 176.870 0.061 0.000 1.121 391 L CA -1.707 53.079 54.840 -0.090 0.000 0.845 391 L CB 0.256 42.041 42.059 -0.456 0.000 1.143 391 L HN 0.288 nan 8.230 nan 0.000 0.452 392 P HA 0.244 nan 4.420 nan 0.000 0.220 392 P C -0.547 176.855 177.300 0.170 0.000 1.806 392 P CA 0.308 63.503 63.100 0.158 0.000 0.976 392 P CB 0.370 32.181 31.700 0.185 0.000 1.952 393 I N -0.553 120.103 120.570 0.145 0.000 2.842 393 I HA 0.244 4.416 4.170 0.005 0.000 0.296 393 I C -1.382 174.738 176.117 0.006 0.000 1.538 393 I CA -1.026 60.350 61.300 0.127 0.000 0.994 393 I CB 2.623 40.749 38.000 0.210 0.000 1.372 393 I HN -0.226 nan 8.210 nan 0.000 0.478 394 Q N 4.441 124.220 119.800 -0.034 0.000 2.361 394 Q HA 0.052 4.395 4.340 0.005 0.000 0.276 394 Q C 1.029 176.738 176.000 -0.484 0.000 1.022 394 Q CA 0.634 56.333 55.803 -0.174 0.000 0.898 394 Q CB 1.118 29.812 28.738 -0.073 0.000 1.246 394 Q HN 0.566 nan 8.270 nan 0.000 0.410 395 K N 2.519 122.410 120.400 -0.848 0.000 2.059 395 K HA -0.324 3.998 4.320 0.005 0.000 0.212 395 K C 0.842 177.140 176.600 -0.504 0.000 1.050 395 K CA 2.205 57.715 56.287 -1.294 0.000 0.927 395 K CB 0.185 32.272 32.500 -0.687 0.000 0.714 395 K HN 0.632 nan 8.250 nan 0.000 0.447 396 E N 0.032 120.071 120.200 -0.268 0.000 2.017 396 E HA -0.121 4.232 4.350 0.005 0.000 0.193 396 E C 2.036 178.559 176.600 -0.128 0.000 0.997 396 E CA 2.107 58.408 56.400 -0.166 0.000 0.804 396 E CB -0.594 29.032 29.700 -0.124 0.000 0.757 396 E HN 0.376 nan 8.360 nan 0.000 0.448 397 T N 0.933 115.466 114.554 -0.035 0.000 2.620 397 T HA -0.260 4.093 4.350 0.005 0.000 0.267 397 T C 1.373 176.185 174.700 0.186 0.000 1.044 397 T CA 1.645 63.825 62.100 0.133 0.000 1.161 397 T CB -0.595 68.404 68.868 0.220 0.000 0.862 397 T HN 0.396 nan 8.240 nan 0.000 0.438 398 W N 2.078 123.343 121.300 -0.058 0.000 2.353 398 W HA -0.094 4.569 4.660 0.004 0.000 0.319 398 W C 1.849 178.369 176.519 0.002 0.000 1.207 398 W CA 1.352 58.690 57.345 -0.013 0.000 1.291 398 W CB -0.350 29.042 29.460 -0.113 0.000 1.159 398 W HN 0.395 nan 8.180 nan 0.000 0.478 399 E N -0.267 119.992 120.200 0.098 0.000 2.463 399 E HA -0.153 4.200 4.350 0.005 0.000 0.201 399 E C 1.873 178.254 176.600 -0.364 0.000 1.045 399 E CA 1.387 57.769 56.400 -0.030 0.000 0.872 399 E CB -0.076 29.625 29.700 0.001 0.000 0.797 399 E HN 0.196 nan 8.360 nan 0.000 0.538 400 T N -0.621 113.671 114.554 -0.437 0.000 2.976 400 T HA -0.033 4.320 4.350 0.005 0.000 0.257 400 T C 0.662 174.781 174.700 -0.968 0.000 1.051 400 T CA 0.585 62.197 62.100 -0.812 0.000 1.141 400 T CB 0.128 68.267 68.868 -1.216 0.000 0.881 400 T HN 0.334 nan 8.240 nan 0.000 0.461 401 W N 0.491 121.557 121.300 -0.389 0.000 2.284 401 W HA 0.302 4.965 4.660 0.005 0.000 0.334 401 W C 1.228 177.370 176.519 -0.629 0.000 0.917 401 W CA -1.140 55.906 57.345 -0.498 0.000 1.621 401 W CB -0.358 28.917 29.460 -0.307 0.000 1.129 401 W HN 0.424 nan 8.180 nan 0.000 0.528 402 W N 1.136 122.040 121.300 -0.659 0.000 2.436 402 W HA -0.120 4.542 4.660 0.004 0.000 0.284 402 W C 1.583 177.862 176.519 -0.400 0.000 1.225 402 W CA 1.843 58.680 57.345 -0.847 0.000 1.271 402 W CB -1.509 26.772 29.460 -1.966 0.000 1.114 402 W HN -0.154 nan 8.180 nan 0.000 0.559 403 T N -1.316 112.339 114.554 -1.498 0.000 2.904 403 T HA -0.166 4.186 4.350 0.005 0.000 0.267 403 T C 1.600 176.127 174.700 -0.287 0.000 1.059 403 T CA 1.344 62.777 62.100 -1.111 0.000 1.137 403 T CB -0.587 67.447 68.868 -1.389 0.000 0.879 403 T HN 0.051 nan 8.240 nan 0.000 0.467 404 E N -0.000 119.965 120.200 -0.391 0.000 2.472 404 E HA -0.048 4.305 4.350 0.005 0.000 0.200 404 E C 0.304 176.752 176.600 -0.253 0.000 1.046 404 E CA 0.687 56.904 56.400 -0.304 0.000 0.871 404 E CB 0.045 29.490 29.700 -0.425 0.000 0.806 404 E HN 0.773 nan 8.360 nan 0.000 0.533 405 Y N -2.442 117.944 120.300 0.142 0.000 2.499 405 Y HA 0.138 4.690 4.550 0.005 0.000 0.253 405 Y C 0.633 176.692 175.900 0.265 0.000 1.105 405 Y CA -1.103 57.098 58.100 0.168 0.000 1.240 405 Y CB -0.340 38.196 38.460 0.127 0.000 1.289 405 Y HN 0.036 nan 8.280 nan 0.000 0.534 406 W N 3.405 124.846 121.300 0.236 0.000 2.170 406 W HA 0.134 4.797 4.660 0.004 0.000 0.342 406 W C -0.022 176.601 176.519 0.173 0.000 1.294 406 W CA 0.886 58.395 57.345 0.273 0.000 1.246 406 W CB 0.758 30.506 29.460 0.481 0.000 1.156 406 W HN 0.138 nan 8.180 nan 0.000 0.572 407 Q N 3.279 122.888 119.800 -0.319 0.000 2.038 407 Q HA 0.284 4.626 4.340 0.005 0.000 0.240 407 Q C -0.507 175.187 176.000 -0.510 0.000 0.831 407 Q CA -0.239 55.393 55.803 -0.284 0.000 1.068 407 Q CB 1.136 29.769 28.738 -0.176 0.000 1.241 407 Q HN 0.357 nan 8.270 nan 0.000 0.435 408 A N -0.296 122.007 122.820 -0.862 0.000 2.413 408 A HA 0.534 4.857 4.320 0.005 0.000 0.307 408 A C 0.974 178.306 177.584 -0.419 0.000 1.087 408 A CA -0.422 51.084 52.037 -0.886 0.000 0.750 408 A CB 1.003 18.891 19.000 -1.853 0.000 1.296 408 A HN 0.208 nan 8.150 nan 0.000 0.423 409 T N -0.962 113.335 114.554 -0.427 0.000 2.867 409 T HA -0.022 4.331 4.350 0.005 0.000 0.268 409 T C 0.772 175.521 174.700 0.081 0.000 1.057 409 T CA 0.979 63.013 62.100 -0.110 0.000 1.136 409 T CB -0.471 68.364 68.868 -0.055 0.000 0.874 409 T HN 0.717 nan 8.240 nan 0.000 0.466 410 W N 1.115 122.613 121.300 0.330 0.000 2.390 410 W HA 0.733 5.395 4.660 0.004 0.000 0.362 410 W C -0.827 176.020 176.519 0.547 0.000 1.206 410 W CA -1.601 55.954 57.345 0.350 0.000 1.355 410 W CB 0.524 30.171 29.460 0.311 0.000 1.278 410 W HN -0.033 nan 8.180 nan 0.000 0.653 411 I N 2.538 123.595 120.570 0.813 0.000 2.571 411 I HA 0.207 4.380 4.170 0.005 0.000 0.289 411 I C -2.024 174.264 176.117 0.286 0.000 1.115 411 I CA -2.287 59.352 61.300 0.564 0.000 1.045 411 I CB 2.134 40.195 38.000 0.101 0.000 1.238 411 I HN 0.010 nan 8.210 nan 0.000 0.424 412 P HA 0.095 nan 4.420 nan 0.000 0.274 412 P C -0.664 176.491 177.300 -0.241 0.000 1.260 412 P CA -0.228 62.905 63.100 0.056 0.000 0.793 412 P CB 1.093 32.820 31.700 0.044 0.000 1.048 413 E N 0.733 120.855 120.200 -0.130 0.000 2.028 413 E HA 0.175 4.528 4.350 0.005 0.000 0.266 413 E C -0.590 175.894 176.600 -0.192 0.000 0.962 413 E CA -0.394 55.843 56.400 -0.272 0.000 0.784 413 E CB -0.047 29.583 29.700 -0.115 0.000 1.114 413 E HN 0.314 nan 8.360 nan 0.000 0.414 414 W N 3.104 124.285 121.300 -0.198 0.000 2.260 414 W HA 0.645 5.308 4.660 0.005 0.000 0.366 414 W C -0.133 176.115 176.519 -0.452 0.000 1.315 414 W CA -1.179 55.969 57.345 -0.328 0.000 1.458 414 W CB 0.383 29.498 29.460 -0.575 0.000 1.255 414 W HN 0.309 nan 8.180 nan 0.000 0.671 415 E N 0.549 120.607 120.200 -0.235 0.000 2.363 415 E HA 0.393 4.746 4.350 0.005 0.000 0.281 415 E C -1.988 174.304 176.600 -0.513 0.000 0.953 415 E CA -0.735 55.440 56.400 -0.375 0.000 0.778 415 E CB 1.338 30.957 29.700 -0.136 0.000 1.220 415 E HN 0.288 nan 8.360 nan 0.000 0.431 416 F N 2.034 121.985 119.950 0.002 0.000 2.399 416 F HA 0.722 5.252 4.527 0.004 0.000 0.328 416 F C 0.156 175.963 175.800 0.011 0.000 1.084 416 F CA -0.743 57.233 58.000 -0.040 0.000 1.053 416 F CB 1.807 40.778 39.000 -0.049 0.000 1.209 416 F HN 0.227 nan 8.300 nan 0.000 0.502 417 V N 2.255 122.301 119.914 0.220 0.000 3.023 417 V HA 0.456 4.578 4.120 0.005 0.000 0.294 417 V C -1.933 174.249 176.094 0.147 0.000 1.324 417 V CA -0.552 61.843 62.300 0.159 0.000 0.979 417 V CB 2.123 34.026 31.823 0.134 0.000 1.093 417 V HN 0.861 nan 8.190 nan 0.000 0.434 418 N N 3.154 121.932 118.700 0.129 0.000 2.346 418 N HA 0.764 5.507 4.740 0.005 0.000 0.289 418 N C -1.171 174.414 175.510 0.126 0.000 1.027 418 N CA 0.359 53.481 53.050 0.120 0.000 0.864 418 N CB 2.172 40.716 38.487 0.096 0.000 1.370 418 N HN 1.030 nan 8.380 nan 0.000 0.481 419 T N 0.798 115.441 114.554 0.149 0.000 3.867 419 T HA 0.270 4.623 4.350 0.005 0.000 0.308 419 T C -2.516 172.308 174.700 0.206 0.000 0.716 419 T CA -0.982 61.217 62.100 0.164 0.000 1.031 419 T CB 0.870 69.855 68.868 0.195 0.000 1.062 419 T HN 0.354 nan 8.240 nan 0.000 0.482 420 P HA 0.208 nan 4.420 nan 0.000 0.273 420 P C -2.227 175.219 177.300 0.242 0.000 1.252 420 P CA -0.831 62.365 63.100 0.160 0.000 0.809 420 P CB -0.193 31.565 31.700 0.095 0.000 1.017 421 P HA 0.127 nan 4.420 nan 0.000 0.228 421 P C 1.177 178.539 177.300 0.104 0.000 1.748 421 P CA -0.003 63.353 63.100 0.427 0.000 0.909 421 P CB -0.539 31.334 31.700 0.288 0.000 1.882 422 L N -0.100 121.097 121.223 -0.044 0.000 2.043 422 L HA -0.163 4.179 4.340 0.005 0.000 0.212 422 L C 1.973 178.708 176.870 -0.225 0.000 1.075 422 L CA 1.333 56.103 54.840 -0.117 0.000 0.752 422 L CB -0.971 41.013 42.059 -0.126 0.000 0.891 422 L HN -0.021 nan 8.230 nan 0.000 0.432 423 V N -0.498 119.085 119.914 -0.551 0.000 3.593 423 V HA -0.053 4.070 4.120 0.005 0.000 0.275 423 V C 0.567 176.511 176.094 -0.250 0.000 1.237 423 V CA 0.108 62.002 62.300 -0.676 0.000 1.194 423 V CB -1.492 29.305 31.823 -1.709 0.000 0.949 423 V HN 0.401 nan 8.190 nan 0.000 0.467 424 K N 0.656 121.021 120.400 -0.057 0.000 4.838 424 K HA -0.221 4.102 4.320 0.005 0.000 0.300 424 K C 0.222 176.907 176.600 0.141 0.000 0.861 424 K CA 0.433 56.754 56.287 0.057 0.000 0.929 424 K CB -1.413 31.094 32.500 0.011 0.000 1.772 424 K HN 0.617 nan 8.250 nan 0.000 0.422 425 L N -0.529 120.852 121.223 0.262 0.000 3.755 425 L HA -0.235 4.108 4.340 0.005 0.000 0.587 425 L C 1.677 178.621 176.870 0.123 0.000 1.235 425 L CA 0.778 55.694 54.840 0.127 0.000 0.876 425 L CB -1.272 40.808 42.059 0.035 0.000 1.431 425 L HN 0.621 nan 8.230 nan 0.000 0.840 426 W N -1.293 119.882 121.300 -0.209 0.000 2.699 426 W HA 0.015 4.677 4.660 0.004 0.000 0.249 426 W C 1.131 177.433 176.519 -0.362 0.000 1.280 426 W CA 0.387 57.525 57.345 -0.346 0.000 1.345 426 W CB -0.882 28.187 29.460 -0.652 0.000 1.128 426 W HN 0.439 nan 8.180 nan 0.000 0.642 427 Y N 0.547 120.745 120.300 -0.169 0.000 2.707 427 Y HA 0.317 4.870 4.550 0.005 0.000 0.249 427 Y C 0.568 176.407 175.900 -0.102 0.000 1.166 427 Y CA -0.516 57.497 58.100 -0.145 0.000 1.184 427 Y CB -0.020 38.273 38.460 -0.278 0.000 1.240 427 Y HN -0.110 nan 8.280 nan 0.000 0.547 428 Q N 0.086 119.910 119.800 0.040 0.000 2.397 428 Q HA 0.508 4.850 4.340 0.005 0.000 0.275 428 Q C 0.381 176.393 176.000 0.020 0.000 1.090 428 Q CA -0.036 55.782 55.803 0.024 0.000 0.809 428 Q CB 2.447 31.176 28.738 -0.015 0.000 1.362 428 Q HN 0.458 nan 8.270 nan 0.000 0.431 429 G N 0.000 108.812 108.800 0.020 0.000 5.446 429 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 429 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 429 G CA 0.000 45.108 45.100 0.014 0.000 0.502 429 G HN 0.000 nan 8.290 nan 0.000 0.925