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_J 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 0.000 174.631 174.600 0.051 0.000 1.055 3 S CA 0.000 58.228 58.200 0.047 0.000 1.107 3 S CB 0.000 63.222 63.200 0.037 0.000 0.593 4 P HA 0.644 nan 4.420 nan 0.000 0.310 4 P C 1.513 178.854 177.300 0.070 0.000 1.292 4 P CA -1.089 62.051 63.100 0.067 0.000 0.861 4 P CB 0.587 32.335 31.700 0.081 0.000 1.337 5 I N -2.401 118.212 120.570 0.072 0.000 2.069 5 I HA -0.075 4.096 4.170 0.003 0.000 0.237 5 I C 0.433 176.591 176.117 0.067 0.000 1.053 5 I CA 1.587 62.927 61.300 0.066 0.000 1.311 5 I CB -0.286 37.756 38.000 0.069 0.000 1.030 5 I HN 0.128 nan 8.210 nan 0.000 0.398 6 E N 0.698 120.945 120.200 0.078 0.000 2.408 6 E HA 0.491 4.843 4.350 0.003 0.000 0.275 6 E C -1.072 175.585 176.600 0.094 0.000 0.935 6 E CA -0.171 56.276 56.400 0.078 0.000 0.775 6 E CB 2.475 32.218 29.700 0.072 0.000 1.277 6 E HN 0.487 nan 8.360 nan 0.000 0.455 7 T N -2.627 111.983 114.554 0.093 0.000 2.894 7 T HA 0.570 4.922 4.350 0.003 0.000 0.309 7 T C -0.675 174.090 174.700 0.109 0.000 1.208 7 T CA -0.741 61.425 62.100 0.110 0.000 1.016 7 T CB 1.060 69.995 68.868 0.112 0.000 1.192 7 T HN 0.066 nan 8.240 nan 0.000 0.491 8 V N 3.220 123.212 119.914 0.130 0.000 2.383 8 V HA 0.480 4.602 4.120 0.003 0.000 0.275 8 V C -2.065 174.105 176.094 0.128 0.000 1.036 8 V CA -1.946 60.439 62.300 0.142 0.000 0.889 8 V CB 0.867 32.804 31.823 0.190 0.000 0.985 8 V HN 0.839 nan 8.190 nan 0.000 0.459 9 P HA 0.122 nan 4.420 nan 0.000 0.271 9 P C -0.475 176.835 177.300 0.016 0.000 1.226 9 P CA 0.053 63.196 63.100 0.071 0.000 0.765 9 P CB 1.143 32.889 31.700 0.077 0.000 0.835 10 V N 5.282 125.108 119.914 -0.146 0.000 2.218 10 V HA 0.106 4.228 4.120 0.003 0.000 0.261 10 V C 0.929 176.885 176.094 -0.230 0.000 1.142 10 V CA -0.514 61.462 62.300 -0.540 0.000 0.965 10 V CB -0.454 30.646 31.823 -1.205 0.000 1.190 10 V HN 0.443 nan 8.190 nan 0.000 0.478 11 K N 3.411 123.770 120.400 -0.069 0.000 2.453 11 K HA 0.158 4.479 4.320 0.003 0.000 0.280 11 K C -0.314 176.272 176.600 -0.024 0.000 1.045 11 K CA -0.308 55.983 56.287 0.006 0.000 1.059 11 K CB 0.637 33.167 32.500 0.050 0.000 0.901 11 K HN 0.304 nan 8.250 nan 0.000 0.475 12 L N 3.251 124.465 121.223 -0.015 0.000 2.375 12 L HA 0.148 4.490 4.340 0.003 0.000 0.271 12 L C -0.016 176.843 176.870 -0.018 0.000 1.107 12 L CA 0.001 54.809 54.840 -0.053 0.000 0.806 12 L CB 0.798 42.780 42.059 -0.129 0.000 1.146 12 L HN 0.428 nan 8.230 nan 0.000 0.447 13 K N 4.394 124.780 120.400 -0.022 0.000 2.436 13 K HA 0.146 4.468 4.320 0.003 0.000 0.275 13 K C -2.204 174.397 176.600 0.002 0.000 0.999 13 K CA -1.244 55.038 56.287 -0.009 0.000 0.980 13 K CB 0.004 32.493 32.500 -0.018 0.000 0.919 13 K HN 0.472 nan 8.250 nan 0.000 0.484 14 P HA -0.074 nan 4.420 nan 0.000 0.265 14 P C 0.288 177.600 177.300 0.020 0.000 1.187 14 P CA 0.658 63.769 63.100 0.018 0.000 0.766 14 P CB 0.483 32.192 31.700 0.015 0.000 0.820 15 G N 1.702 110.520 108.800 0.030 0.000 2.225 15 G HA2 -0.244 3.718 3.960 0.003 0.000 0.267 15 G HA3 -0.244 3.718 3.960 0.003 0.000 0.267 15 G C 0.013 174.935 174.900 0.037 0.000 1.024 15 G CA -0.245 44.875 45.100 0.034 0.000 0.784 15 G HN 0.405 nan 8.290 nan 0.000 0.507 16 M N 0.501 120.123 119.600 0.036 0.000 2.167 16 M HA 0.421 4.903 4.480 0.003 0.000 0.333 16 M C -0.462 175.872 176.300 0.057 0.000 1.030 16 M CA -0.949 54.370 55.300 0.032 0.000 0.963 16 M CB 1.426 34.026 32.600 -0.001 0.000 1.589 16 M HN 0.234 nan 8.290 nan 0.000 0.431 17 D N 1.686 122.140 120.400 0.090 0.000 2.181 17 D HA 0.617 5.259 4.640 0.003 0.000 0.248 17 D C 0.557 176.959 176.300 0.170 0.000 1.020 17 D CA 0.011 54.116 54.000 0.175 0.000 0.891 17 D CB 1.506 42.416 40.800 0.183 0.000 1.187 17 D HN 0.706 nan 8.370 nan 0.000 0.443 18 G N 1.697 110.661 108.800 0.273 0.000 2.590 18 G HA2 0.264 4.225 3.960 0.003 0.000 0.276 18 G HA3 0.264 4.225 3.960 0.003 0.000 0.276 18 G C -2.195 172.865 174.900 0.267 0.000 1.337 18 G CA -0.740 44.411 45.100 0.085 0.000 1.030 18 G HN 0.526 nan 8.290 nan 0.000 0.534 19 P HA 0.368 nan 4.420 nan 0.000 0.286 19 P C -1.333 176.146 177.300 0.299 0.000 1.261 19 P CA -0.467 62.777 63.100 0.240 0.000 0.821 19 P CB 1.583 33.398 31.700 0.191 0.000 1.013 20 K N 1.569 122.093 120.400 0.206 0.000 2.814 20 K HA 0.402 4.724 4.320 0.003 0.000 0.205 20 K C -1.125 175.548 176.600 0.121 0.000 1.093 20 K CA -0.520 55.858 56.287 0.151 0.000 1.035 20 K CB 1.504 34.069 32.500 0.108 0.000 1.220 20 K HN 0.161 nan 8.250 nan 0.000 0.576 21 V N 2.452 122.441 119.914 0.124 0.000 2.459 21 V HA 0.268 4.390 4.120 0.003 0.000 0.295 21 V C 0.110 176.266 176.094 0.104 0.000 1.029 21 V CA -0.925 61.453 62.300 0.130 0.000 0.874 21 V CB 1.691 33.612 31.823 0.162 0.000 0.985 21 V HN 0.492 nan 8.190 nan 0.000 0.438 22 K N 2.389 122.857 120.400 0.113 0.000 2.319 22 K HA 0.232 4.554 4.320 0.003 0.000 0.265 22 K C -0.043 176.609 176.600 0.085 0.000 1.000 22 K CA -0.302 56.036 56.287 0.085 0.000 0.943 22 K CB 0.519 33.073 32.500 0.090 0.000 0.950 22 K HN 0.620 nan 8.250 nan 0.000 0.485 23 Q N 2.905 122.710 119.800 0.009 0.000 2.288 23 Q HA 0.078 4.420 4.340 0.003 0.000 0.254 23 Q C -1.308 174.695 176.000 0.005 0.000 0.932 23 Q CA -0.315 55.425 55.803 -0.105 0.000 0.902 23 Q CB 0.614 29.283 28.738 -0.116 0.000 1.203 23 Q HN 0.401 nan 8.270 nan 0.000 0.415 24 W N 4.803 126.087 121.300 -0.028 0.000 2.338 24 W HA 0.419 5.080 4.660 0.002 0.000 0.307 24 W C -2.281 174.183 176.519 -0.092 0.000 1.167 24 W CA -2.782 54.520 57.345 -0.071 0.000 1.208 24 W CB -0.381 29.011 29.460 -0.114 0.000 1.228 24 W HN 0.567 nan 8.180 nan 0.000 0.499 25 P HA -0.055 nan 4.420 nan 0.000 0.259 25 P C -0.186 177.130 177.300 0.026 0.000 1.163 25 P CA 0.828 63.947 63.100 0.032 0.000 0.760 25 P CB 0.921 32.623 31.700 0.004 0.000 0.762 26 L N 2.759 123.974 121.223 -0.013 0.000 2.365 26 L HA 0.467 4.808 4.340 0.003 0.000 0.267 26 L C 1.502 178.344 176.870 -0.048 0.000 1.033 26 L CA -0.884 53.941 54.840 -0.025 0.000 0.802 26 L CB 1.079 43.108 42.059 -0.049 0.000 1.267 26 L HN 0.342 nan 8.230 nan 0.000 0.457 27 T N -3.266 111.252 114.554 -0.059 0.000 2.788 27 T HA 0.095 4.447 4.350 0.003 0.000 0.280 27 T C 0.807 175.458 174.700 -0.083 0.000 0.984 27 T CA -0.516 61.549 62.100 -0.059 0.000 0.972 27 T CB 1.443 70.286 68.868 -0.041 0.000 1.039 27 T HN 0.669 nan 8.240 nan 0.000 0.530 28 E N 1.076 121.239 120.200 -0.063 0.000 2.048 28 E HA -0.281 4.071 4.350 0.003 0.000 0.202 28 E C 2.080 178.612 176.600 -0.114 0.000 1.021 28 E CA 2.459 58.819 56.400 -0.067 0.000 0.825 28 E CB -0.384 29.294 29.700 -0.036 0.000 0.756 28 E HN 0.888 nan 8.360 nan 0.000 0.454 29 E N 0.093 120.213 120.200 -0.134 0.000 2.028 29 E HA -0.226 4.126 4.350 0.003 0.000 0.191 29 E C 2.123 178.432 176.600 -0.484 0.000 0.988 29 E CA 0.952 57.206 56.400 -0.243 0.000 0.799 29 E CB -0.360 29.253 29.700 -0.145 0.000 0.755 29 E HN 0.039 nan 8.360 nan 0.000 0.447 30 K N 0.604 120.709 120.400 -0.491 0.000 2.052 30 K HA -0.180 4.141 4.320 0.003 0.000 0.215 30 K C 2.255 178.642 176.600 -0.355 0.000 1.053 30 K CA 1.407 57.377 56.287 -0.528 0.000 0.934 30 K CB -0.400 31.949 32.500 -0.251 0.000 0.717 30 K HN 0.296 nan 8.250 nan 0.000 0.450 31 I N 1.410 121.846 120.570 -0.222 0.000 2.113 31 I HA -0.269 3.903 4.170 0.003 0.000 0.238 31 I C 2.310 178.334 176.117 -0.155 0.000 1.070 31 I CA 1.281 62.493 61.300 -0.147 0.000 1.332 31 I CB -0.968 36.973 38.000 -0.098 0.000 1.044 31 I HN 0.226 nan 8.210 nan 0.000 0.402 32 K N 0.911 121.213 120.400 -0.163 0.000 2.013 32 K HA -0.281 4.040 4.320 0.003 0.000 0.225 32 K C 2.156 178.661 176.600 -0.157 0.000 1.056 32 K CA 2.443 58.648 56.287 -0.137 0.000 0.971 32 K CB -0.480 31.942 32.500 -0.130 0.000 0.731 32 K HN 0.370 nan 8.250 nan 0.000 0.450 33 A N 1.090 123.743 122.820 -0.278 0.000 1.948 33 A HA -0.206 4.116 4.320 0.003 0.000 0.220 33 A C 2.167 179.658 177.584 -0.156 0.000 1.177 33 A CA 1.593 53.471 52.037 -0.265 0.000 0.636 33 A CB -0.639 17.956 19.000 -0.675 0.000 0.815 33 A HN 0.351 nan 8.150 nan 0.000 0.449 34 L N -0.399 120.719 121.223 -0.175 0.000 2.093 34 L HA -0.121 4.221 4.340 0.003 0.000 0.208 34 L C 2.379 179.226 176.870 -0.038 0.000 1.085 34 L CA 1.091 55.877 54.840 -0.090 0.000 0.755 34 L CB -0.091 41.919 42.059 -0.081 0.000 0.904 34 L HN 0.257 nan 8.230 nan 0.000 0.435 35 V N -0.457 119.434 119.914 -0.038 0.000 2.427 35 V HA -0.277 3.844 4.120 0.003 0.000 0.248 35 V C 2.352 178.433 176.094 -0.022 0.000 1.051 35 V CA 2.002 64.301 62.300 -0.003 0.000 1.048 35 V CB -0.645 31.173 31.823 -0.008 0.000 0.666 35 V HN 0.562 nan 8.190 nan 0.000 0.456 36 E N 0.554 120.732 120.200 -0.036 0.000 2.015 36 E HA -0.209 4.143 4.350 0.003 0.000 0.191 36 E C 2.300 178.872 176.600 -0.046 0.000 0.991 36 E CA 1.626 58.007 56.400 -0.032 0.000 0.802 36 E CB -0.092 29.596 29.700 -0.019 0.000 0.759 36 E HN 0.410 nan 8.360 nan 0.000 0.447 37 I N 1.430 121.974 120.570 -0.043 0.000 2.185 37 I HA -0.330 3.842 4.170 0.003 0.000 0.246 37 I C 2.612 178.656 176.117 -0.121 0.000 1.088 37 I CA 0.997 62.263 61.300 -0.057 0.000 1.347 37 I CB -1.456 36.523 38.000 -0.034 0.000 1.041 37 I HN 0.410 nan 8.210 nan 0.000 0.415 38 C N 0.723 119.941 119.300 -0.137 0.000 2.450 38 C HA -0.109 4.353 4.460 0.003 0.000 0.279 38 C C 3.043 177.859 174.990 -0.290 0.000 1.335 38 C CA 1.412 60.266 59.018 -0.274 0.000 1.749 38 C CB -1.073 26.492 27.740 -0.293 0.000 1.963 38 C HN 0.659 nan 8.230 nan 0.000 0.501 39 T N -0.558 113.908 114.554 -0.147 0.000 2.708 39 T HA -0.160 4.192 4.350 0.003 0.000 0.266 39 T C 1.556 176.190 174.700 -0.110 0.000 1.037 39 T CA 1.444 63.485 62.100 -0.097 0.000 1.146 39 T CB -0.289 68.555 68.868 -0.041 0.000 0.865 39 T HN 0.433 nan 8.240 nan 0.000 0.435 40 E N 1.496 121.632 120.200 -0.107 0.000 2.017 40 E HA -0.006 4.346 4.350 0.003 0.000 0.193 40 E C 2.370 178.882 176.600 -0.146 0.000 0.997 40 E CA 1.164 57.503 56.400 -0.101 0.000 0.804 40 E CB -0.569 29.082 29.700 -0.081 0.000 0.757 40 E HN 0.579 nan 8.360 nan 0.000 0.448 41 M N 0.509 119.985 119.600 -0.206 0.000 2.143 41 M HA -0.229 4.252 4.480 0.003 0.000 0.258 41 M C 2.285 178.438 176.300 -0.245 0.000 1.071 41 M CA 1.618 56.751 55.300 -0.278 0.000 1.088 41 M CB -0.415 31.964 32.600 -0.368 0.000 1.360 41 M HN 0.126 nan 8.290 nan 0.000 0.404 42 E N 0.628 120.686 120.200 -0.236 0.000 2.216 42 E HA -0.176 4.176 4.350 0.003 0.000 0.192 42 E C 1.965 178.507 176.600 -0.097 0.000 0.988 42 E CA 0.932 57.228 56.400 -0.174 0.000 0.834 42 E CB 0.156 29.757 29.700 -0.165 0.000 0.772 42 E HN 0.433 nan 8.360 nan 0.000 0.479 43 K N 0.581 120.926 120.400 -0.091 0.000 2.044 43 K HA -0.086 4.236 4.320 0.003 0.000 0.204 43 K C 1.448 178.015 176.600 -0.054 0.000 1.049 43 K CA 1.253 57.506 56.287 -0.058 0.000 0.945 43 K CB 0.166 32.635 32.500 -0.052 0.000 0.724 43 K HN 0.049 nan 8.250 nan 0.000 0.440 44 E N -0.450 119.705 120.200 -0.074 0.000 2.505 44 E HA 0.011 4.363 4.350 0.003 0.000 0.197 44 E C 0.510 177.077 176.600 -0.055 0.000 1.111 44 E CA 0.355 56.718 56.400 -0.061 0.000 0.887 44 E CB 0.125 29.775 29.700 -0.084 0.000 0.913 44 E HN 0.576 nan 8.360 nan 0.000 0.517 45 G N 1.767 110.533 108.800 -0.057 0.000 2.187 45 G HA2 -0.362 3.600 3.960 0.003 0.000 0.261 45 G HA3 -0.362 3.600 3.960 0.003 0.000 0.261 45 G C 1.032 175.908 174.900 -0.040 0.000 1.000 45 G CA 0.783 45.861 45.100 -0.037 0.000 0.718 45 G HN 0.173 nan 8.290 nan 0.000 0.519 46 K N -0.322 120.018 120.400 -0.100 0.000 2.025 46 K HA 0.094 4.415 4.320 0.003 0.000 0.207 46 K C 1.739 178.275 176.600 -0.106 0.000 1.049 46 K CA 1.730 57.950 56.287 -0.113 0.000 0.933 46 K CB -0.128 32.196 32.500 -0.294 0.000 0.714 46 K HN 0.883 nan 8.250 nan 0.000 0.438 47 I N -2.731 117.726 120.570 -0.187 0.000 3.002 47 I HA 0.416 4.588 4.170 0.003 0.000 0.310 47 I C -0.765 175.310 176.117 -0.070 0.000 1.087 47 I CA -0.897 60.304 61.300 -0.165 0.000 1.017 47 I CB 2.480 40.281 38.000 -0.332 0.000 1.226 47 I HN -0.284 nan 8.210 nan 0.000 0.443 48 S N 1.358 117.067 115.700 0.014 0.000 2.569 48 S HA 0.465 4.937 4.470 0.003 0.000 0.280 48 S C -0.878 173.792 174.600 0.117 0.000 1.111 48 S CA -0.954 57.279 58.200 0.056 0.000 0.887 48 S CB 1.960 65.177 63.200 0.028 0.000 1.095 48 S HN 0.508 nan 8.310 nan 0.000 0.476 49 K N 1.958 122.416 120.400 0.096 0.000 2.298 49 K HA 0.458 4.780 4.320 0.003 0.000 0.280 49 K C -0.137 176.407 176.600 -0.094 0.000 1.032 49 K CA -0.045 56.216 56.287 -0.043 0.000 0.958 49 K CB 0.262 32.697 32.500 -0.107 0.000 0.978 49 K HN 0.557 nan 8.250 nan 0.000 0.472 50 I N -1.735 118.737 120.570 -0.165 0.000 3.170 50 I HA 0.645 4.816 4.170 0.003 0.000 0.312 50 I C 0.368 176.391 176.117 -0.156 0.000 1.085 50 I CA -1.156 60.066 61.300 -0.130 0.000 0.999 50 I CB 1.844 39.779 38.000 -0.109 0.000 1.233 50 I HN 0.559 nan 8.210 nan 0.000 0.467 51 G N 0.519 109.247 108.800 -0.120 0.000 2.857 51 G HA2 0.593 4.554 3.960 0.003 0.000 0.217 51 G HA3 0.593 4.554 3.960 0.003 0.000 0.217 51 G C -2.200 172.631 174.900 -0.115 0.000 1.357 51 G CA -0.953 44.076 45.100 -0.118 0.000 1.033 51 G HN 0.574 nan 8.290 nan 0.000 0.571 52 P HA 0.098 nan 4.420 nan 0.000 0.261 52 P C 1.025 178.266 177.300 -0.099 0.000 1.268 52 P CA 0.368 63.408 63.100 -0.100 0.000 0.833 52 P CB 0.631 32.277 31.700 -0.090 0.000 1.231 53 E N -0.027 120.118 120.200 -0.091 0.000 2.268 53 E HA -0.116 4.235 4.350 0.003 0.000 0.195 53 E C 0.563 177.097 176.600 -0.110 0.000 0.995 53 E CA 0.546 56.893 56.400 -0.089 0.000 0.836 53 E CB -1.046 28.611 29.700 -0.071 0.000 0.763 53 E HN 0.141 nan 8.360 nan 0.000 0.491 54 N N 2.753 121.388 118.700 -0.110 0.000 2.411 54 N HA 0.040 4.782 4.740 0.003 0.000 0.259 54 N C -1.692 173.698 175.510 -0.199 0.000 1.103 54 N CA -1.616 51.362 53.050 -0.120 0.000 0.954 54 N CB 1.344 39.792 38.487 -0.064 0.000 1.085 54 N HN -0.061 nan 8.380 nan 0.000 0.485 55 P HA 0.064 nan 4.420 nan 0.000 0.257 55 P C -0.746 176.222 177.300 -0.553 0.000 1.281 55 P CA 0.287 63.085 63.100 -0.504 0.000 0.826 55 P CB 0.039 31.370 31.700 -0.615 0.000 1.237 56 Y N 0.335 120.607 120.300 -0.046 0.000 2.534 56 Y HA 0.604 5.157 4.550 0.003 0.000 0.329 56 Y C 0.796 176.701 175.900 0.008 0.000 1.154 56 Y CA -0.779 57.318 58.100 -0.006 0.000 1.192 56 Y CB 0.929 39.382 38.460 -0.011 0.000 1.275 56 Y HN -0.170 nan 8.280 nan 0.000 0.491 57 N N -1.379 117.457 118.700 0.227 0.000 2.961 57 N HA 0.653 5.395 4.740 0.003 0.000 0.245 57 N C -1.997 173.596 175.510 0.138 0.000 1.404 57 N CA -0.565 52.572 53.050 0.145 0.000 0.880 57 N CB 2.070 40.603 38.487 0.076 0.000 1.461 57 N HN 0.607 nan 8.380 nan 0.000 0.510 58 T N 1.359 115.967 114.554 0.089 0.000 3.041 58 T HA 0.503 4.854 4.350 0.003 0.000 0.321 58 T C -2.981 171.686 174.700 -0.055 0.000 1.184 58 T CA -0.692 61.414 62.100 0.010 0.000 1.050 58 T CB 2.280 71.071 68.868 -0.128 0.000 1.159 58 T HN 0.331 nan 8.240 nan 0.000 0.469 59 P HA 0.548 nan 4.420 nan 0.000 0.276 59 P C -0.939 176.167 177.300 -0.323 0.000 1.244 59 P CA -0.496 62.404 63.100 -0.333 0.000 0.801 59 P CB 1.031 32.376 31.700 -0.591 0.000 1.006 60 V N -1.531 118.145 119.914 -0.397 0.000 3.114 60 V HA 0.884 5.006 4.120 0.003 0.000 0.308 60 V C -0.842 175.182 176.094 -0.117 0.000 1.168 60 V CA -0.865 61.324 62.300 -0.186 0.000 1.015 60 V CB 1.710 33.421 31.823 -0.188 0.000 1.050 60 V HN 0.700 nan 8.190 nan 0.000 0.433 61 F N -0.408 119.368 119.950 -0.291 0.000 3.052 61 F HA 1.049 5.578 4.527 0.003 0.000 0.323 61 F C -0.511 175.258 175.800 -0.051 0.000 1.178 61 F CA -1.039 56.845 58.000 -0.193 0.000 0.892 61 F CB 0.653 39.572 39.000 -0.134 0.000 1.416 61 F HN 1.112 nan 8.300 nan 0.000 0.488 62 A N 0.513 123.329 122.820 -0.006 0.000 2.485 62 A HA 0.969 5.290 4.320 0.003 0.000 0.292 62 A C -1.112 176.622 177.584 0.250 0.000 1.147 62 A CA -0.455 51.582 52.037 0.001 0.000 0.750 62 A CB 1.765 20.772 19.000 0.011 0.000 1.331 62 A HN 1.497 nan 8.150 nan 0.000 0.419 63 I N -2.622 118.186 120.570 0.396 0.000 3.102 63 I HA 0.712 4.883 4.170 0.003 0.000 0.310 63 I C -1.109 175.067 176.117 0.100 0.000 1.246 63 I CA -0.904 60.619 61.300 0.372 0.000 0.979 63 I CB 2.375 40.474 38.000 0.166 0.000 1.267 63 I HN 0.565 nan 8.210 nan 0.000 0.451 64 K N 3.187 123.426 120.400 -0.268 0.000 2.502 64 K HA 0.497 4.819 4.320 0.003 0.000 0.254 64 K C -1.031 175.407 176.600 -0.270 0.000 0.947 64 K CA -0.664 55.281 56.287 -0.569 0.000 0.834 64 K CB 1.817 33.639 32.500 -1.131 0.000 1.112 64 K HN 0.652 nan 8.250 nan 0.000 0.427 65 K N 1.951 122.229 120.400 -0.203 0.000 2.102 65 K HA 0.189 4.511 4.320 0.003 0.000 0.244 65 K C -0.164 176.360 176.600 -0.127 0.000 1.021 65 K CA -0.585 55.622 56.287 -0.134 0.000 0.913 65 K CB 0.682 33.112 32.500 -0.117 0.000 1.062 65 K HN 0.315 nan 8.250 nan 0.000 0.485 66 K N 1.212 121.558 120.400 -0.091 0.000 2.412 66 K HA -0.092 4.229 4.320 0.003 0.000 0.281 66 K C -0.696 175.854 176.600 -0.082 0.000 1.027 66 K CA 0.751 56.994 56.287 -0.074 0.000 0.989 66 K CB 0.275 32.748 32.500 -0.045 0.000 0.935 66 K HN 0.594 nan 8.250 nan 0.000 0.475 67 D N 0.235 120.588 120.400 -0.078 0.000 2.439 67 D HA -0.154 4.488 4.640 0.003 0.000 0.172 67 D C -0.971 175.274 176.300 -0.091 0.000 1.026 67 D CA 1.587 55.541 54.000 -0.077 0.000 1.043 67 D CB -0.565 40.187 40.800 -0.080 0.000 1.098 67 D HN 0.433 nan 8.370 nan 0.000 0.467 68 S N -0.886 114.746 115.700 -0.113 0.000 2.509 68 S HA 0.654 5.126 4.470 0.003 0.000 0.297 68 S C 0.413 174.911 174.600 -0.170 0.000 1.118 68 S CA -0.508 57.614 58.200 -0.130 0.000 1.074 68 S CB 2.193 65.311 63.200 -0.137 0.000 1.038 68 S HN 0.098 nan 8.310 nan 0.000 0.498 69 T N 2.596 117.054 114.554 -0.160 0.000 3.448 69 T HA 0.285 4.637 4.350 0.003 0.000 0.271 69 T C -0.559 174.023 174.700 -0.196 0.000 1.002 69 T CA -0.420 61.562 62.100 -0.195 0.000 0.995 69 T CB -0.036 68.762 68.868 -0.117 0.000 1.153 69 T HN 0.160 nan 8.240 nan 0.000 0.510 70 K N 0.846 121.115 120.400 -0.218 0.000 2.443 70 K HA 0.355 4.677 4.320 0.003 0.000 0.252 70 K C -1.181 175.320 176.600 -0.166 0.000 0.933 70 K CA -0.619 55.592 56.287 -0.127 0.000 0.792 70 K CB 1.886 34.358 32.500 -0.047 0.000 1.185 70 K HN 0.268 nan 8.250 nan 0.000 0.425 71 W N 2.457 123.749 121.300 -0.013 0.000 2.238 71 W HA 0.290 4.952 4.660 0.003 0.000 0.321 71 W C 1.014 177.516 176.519 -0.028 0.000 1.293 71 W CA -0.232 57.102 57.345 -0.019 0.000 1.204 71 W CB 0.651 30.102 29.460 -0.016 0.000 1.167 71 W HN 0.276 nan 8.180 nan 0.000 0.553 72 R N 3.818 124.447 120.500 0.215 0.000 2.445 72 R HA 0.279 4.621 4.340 0.003 0.000 0.308 72 R C -0.191 176.147 176.300 0.064 0.000 0.961 72 R CA -0.899 55.263 56.100 0.103 0.000 0.862 72 R CB 0.968 31.286 30.300 0.030 0.000 1.144 72 R HN 0.468 nan 8.270 nan 0.000 0.447 73 K N 3.785 124.207 120.400 0.037 0.000 2.326 73 K HA 0.137 4.458 4.320 0.003 0.000 0.275 73 K C -1.289 175.251 176.600 -0.101 0.000 1.018 73 K CA -0.326 55.939 56.287 -0.038 0.000 0.962 73 K CB 0.624 33.118 32.500 -0.010 0.000 0.953 73 K HN 0.318 nan 8.250 nan 0.000 0.475 74 L N 5.238 126.306 121.223 -0.259 0.000 2.482 74 L HA 0.336 4.678 4.340 0.003 0.000 0.269 74 L C -1.530 175.181 176.870 -0.265 0.000 0.967 74 L CA -0.606 54.034 54.840 -0.333 0.000 0.851 74 L CB 1.674 43.308 42.059 -0.708 0.000 1.242 74 L HN 0.406 nan 8.230 nan 0.000 0.404 75 V N 3.525 123.360 119.914 -0.132 0.000 2.612 75 V HA 0.379 4.501 4.120 0.003 0.000 0.301 75 V C -0.194 175.878 176.094 -0.037 0.000 1.046 75 V CA -0.535 61.626 62.300 -0.232 0.000 0.946 75 V CB 1.781 33.239 31.823 -0.608 0.000 1.003 75 V HN 0.756 nan 8.190 nan 0.000 0.459 76 D N 2.471 122.867 120.400 -0.008 0.000 2.943 76 D HA 0.209 4.851 4.640 0.003 0.000 0.249 76 D C 0.627 176.982 176.300 0.091 0.000 1.231 76 D CA -0.328 53.789 54.000 0.196 0.000 0.979 76 D CB -0.260 40.773 40.800 0.389 0.000 1.053 76 D HN 0.373 nan 8.370 nan 0.000 0.504 77 F N 0.460 120.511 119.950 0.168 0.000 2.788 77 F HA 0.090 4.619 4.527 0.003 0.000 0.300 77 F C 2.283 178.185 175.800 0.169 0.000 1.229 77 F CA 0.174 58.262 58.000 0.148 0.000 1.446 77 F CB -0.296 38.796 39.000 0.154 0.000 1.118 77 F HN 0.220 nan 8.300 nan 0.000 0.579 78 R N 0.598 121.269 120.500 0.285 0.000 2.119 78 R HA -0.277 4.065 4.340 0.003 0.000 0.246 78 R C 2.160 178.572 176.300 0.187 0.000 1.146 78 R CA 2.060 58.273 56.100 0.189 0.000 0.962 78 R CB -0.162 30.169 30.300 0.051 0.000 0.863 78 R HN 0.212 nan 8.270 nan 0.000 0.442 79 E N -0.161 120.150 120.200 0.185 0.000 2.158 79 E HA -0.116 4.236 4.350 0.003 0.000 0.191 79 E C 1.641 178.366 176.600 0.209 0.000 0.982 79 E CA 0.588 57.088 56.400 0.167 0.000 0.823 79 E CB -0.103 29.685 29.700 0.146 0.000 0.766 79 E HN 0.290 nan 8.360 nan 0.000 0.468 80 L N 0.725 122.115 121.223 0.278 0.000 2.109 80 L HA -0.017 4.325 4.340 0.003 0.000 0.207 80 L C 1.460 178.549 176.870 0.365 0.000 1.086 80 L CA 1.606 56.605 54.840 0.265 0.000 0.760 80 L CB -0.732 41.507 42.059 0.299 0.000 0.910 80 L HN 0.099 nan 8.230 nan 0.000 0.437 81 N N 0.298 119.271 118.700 0.454 0.000 2.104 81 N HA -0.224 4.517 4.740 0.003 0.000 0.190 81 N C 1.766 177.652 175.510 0.627 0.000 1.024 81 N CA 1.573 54.996 53.050 0.623 0.000 0.853 81 N CB -0.212 38.509 38.487 0.391 0.000 1.008 81 N HN 0.465 nan 8.380 nan 0.000 0.424 82 K N 0.815 121.443 120.400 0.381 0.000 2.097 82 K HA -0.017 4.305 4.320 0.003 0.000 0.206 82 K C 1.933 178.636 176.600 0.173 0.000 1.049 82 K CA 0.911 57.355 56.287 0.263 0.000 0.933 82 K CB 0.011 32.612 32.500 0.167 0.000 0.717 82 K HN 0.206 nan 8.250 nan 0.000 0.442 83 R N -0.041 120.558 120.500 0.164 0.000 2.275 83 R HA -0.013 4.329 4.340 0.003 0.000 0.199 83 R C 1.418 177.759 176.300 0.070 0.000 0.989 83 R CA 1.299 57.446 56.100 0.079 0.000 1.016 83 R CB 0.209 30.529 30.300 0.034 0.000 0.918 83 R HN 0.241 nan 8.270 nan 0.000 0.473 84 T N -2.893 111.773 114.554 0.187 0.000 3.174 84 T HA 0.053 4.404 4.350 0.003 0.000 0.269 84 T C 1.425 176.095 174.700 -0.049 0.000 1.017 84 T CA -0.410 61.807 62.100 0.196 0.000 0.899 84 T CB 0.723 69.866 68.868 0.459 0.000 1.077 84 T HN 0.077 nan 8.240 nan 0.000 0.552 85 Q N 1.783 121.433 119.800 -0.250 0.000 2.077 85 Q HA -0.267 4.075 4.340 0.003 0.000 0.206 85 Q C 1.899 177.301 176.000 -0.997 0.000 0.989 85 Q CA 2.422 57.599 55.803 -1.044 0.000 0.853 85 Q CB -0.433 27.991 28.738 -0.523 0.000 0.907 85 Q HN 0.571 nan 8.270 nan 0.000 0.418 86 D N -0.766 119.372 120.400 -0.437 0.000 2.158 86 D HA -0.213 4.428 4.640 0.003 0.000 0.197 86 D C 1.548 177.696 176.300 -0.252 0.000 0.995 86 D CA 1.293 55.120 54.000 -0.289 0.000 0.846 86 D CB -0.280 40.441 40.800 -0.132 0.000 0.941 86 D HN 0.382 nan 8.370 nan 0.000 0.456 87 F N 0.788 120.527 119.950 -0.352 0.000 2.051 87 F HA -0.100 4.431 4.527 0.005 0.000 0.296 87 F C 1.858 177.535 175.800 -0.206 0.000 1.122 87 F CA 1.966 59.831 58.000 -0.225 0.000 1.201 87 F CB -0.627 38.300 39.000 -0.123 0.000 0.978 87 F HN 0.275 nan 8.300 nan 0.000 0.472 88 W N 0.029 121.236 121.300 -0.155 0.000 3.290 88 W HA 0.203 4.864 4.660 0.001 0.000 0.287 88 W C 1.216 177.631 176.519 -0.173 0.000 1.288 88 W CA 0.633 57.797 57.345 -0.301 0.000 1.725 88 W CB -0.935 28.366 29.460 -0.265 0.000 1.103 88 W HN 0.282 nan 8.180 nan 0.000 0.670 89 E N 0.859 120.807 120.200 -0.420 0.000 2.490 89 E HA 0.040 4.392 4.350 0.003 0.000 0.209 89 E C 1.152 177.656 176.600 -0.159 0.000 0.971 89 E CA 0.257 56.529 56.400 -0.212 0.000 0.988 89 E CB 0.647 30.036 29.700 -0.517 0.000 1.029 89 E HN 0.062 nan 8.360 nan 0.000 0.496 90 V N 0.117 119.902 119.914 -0.215 0.000 3.449 90 V HA -0.040 4.082 4.120 0.003 0.000 0.208 90 V C 1.880 177.884 176.094 -0.151 0.000 1.269 90 V CA -0.042 62.169 62.300 -0.148 0.000 1.301 90 V CB -0.102 31.638 31.823 -0.139 0.000 1.306 90 V HN 0.037 nan 8.190 nan 0.000 0.531 91 Q N 1.154 120.836 119.800 -0.196 0.000 1.985 91 Q HA -0.061 4.281 4.340 0.003 0.000 0.207 91 Q C 0.752 176.606 176.000 -0.243 0.000 0.996 91 Q CA 1.544 57.224 55.803 -0.205 0.000 0.851 91 Q CB -0.349 28.241 28.738 -0.247 0.000 0.921 91 Q HN 0.476 nan 8.270 nan 0.000 0.418 92 L N 0.669 121.668 121.223 -0.373 0.000 2.384 92 L HA 0.554 4.896 4.340 0.003 0.000 0.261 92 L C -0.109 176.640 176.870 -0.202 0.000 1.024 92 L CA -0.703 53.953 54.840 -0.305 0.000 0.899 92 L CB 1.617 43.415 42.059 -0.435 0.000 1.243 92 L HN 0.008 nan 8.230 nan 0.000 0.449 93 G N 2.756 111.500 108.800 -0.093 0.000 2.417 93 G HA2 0.590 4.552 3.960 0.003 0.000 0.320 93 G HA3 0.590 4.552 3.960 0.003 0.000 0.320 93 G C -0.637 174.283 174.900 0.035 0.000 1.204 93 G CA -0.538 44.565 45.100 0.005 0.000 0.923 93 G HN 0.289 nan 8.290 nan 0.000 0.466 94 I N 4.542 125.144 120.570 0.053 0.000 2.581 94 I HA 0.146 4.317 4.170 0.003 0.000 0.285 94 I C -1.212 175.026 176.117 0.201 0.000 1.129 94 I CA -1.399 59.939 61.300 0.063 0.000 1.397 94 I CB 0.900 38.883 38.000 -0.029 0.000 1.399 94 I HN 0.304 nan 8.210 nan 0.000 0.537 95 P HA 0.104 nan 4.420 nan 0.000 0.279 95 P C -1.055 176.492 177.300 0.412 0.000 1.239 95 P CA -0.241 63.004 63.100 0.241 0.000 0.789 95 P CB 0.642 32.423 31.700 0.135 0.000 0.933 96 H N 4.229 123.417 119.070 0.197 0.000 2.594 96 H HA 0.373 4.933 4.556 0.007 0.000 0.304 96 H C -1.967 173.296 175.328 -0.109 0.000 1.068 96 H CA -1.763 54.235 56.048 -0.083 0.000 1.308 96 H CB 0.473 30.080 29.762 -0.259 0.000 1.409 96 H HN 0.253 nan 8.280 nan 0.000 0.460 97 P HA 0.189 nan 4.420 nan 0.000 0.293 97 P C 0.044 176.949 177.300 -0.659 0.000 1.300 97 P CA -0.564 62.269 63.100 -0.445 0.000 0.792 97 P CB 1.731 33.302 31.700 -0.214 0.000 0.925 98 A N 3.380 125.996 122.820 -0.340 0.000 2.259 98 A HA 0.038 4.360 4.320 0.003 0.000 0.212 98 A C 1.990 179.465 177.584 -0.183 0.000 1.178 98 A CA 1.368 53.273 52.037 -0.221 0.000 0.734 98 A CB -1.165 17.784 19.000 -0.084 0.000 0.774 98 A HN 0.672 nan 8.150 nan 0.000 0.481 99 G N 1.257 109.941 108.800 -0.194 0.000 2.604 99 G HA2 -0.238 3.724 3.960 0.003 0.000 0.216 99 G HA3 -0.238 3.724 3.960 0.003 0.000 0.216 99 G C 1.459 176.299 174.900 -0.100 0.000 1.265 99 G CA 1.118 46.148 45.100 -0.117 0.000 0.804 99 G HN 0.884 nan 8.290 nan 0.000 0.579 100 L N -0.395 120.766 121.223 -0.103 0.000 2.447 100 L HA 0.124 4.466 4.340 0.003 0.000 0.225 100 L C 2.486 179.303 176.870 -0.089 0.000 1.148 100 L CA 2.007 56.808 54.840 -0.065 0.000 0.808 100 L CB -0.500 41.552 42.059 -0.011 0.000 0.928 100 L HN 0.276 nan 8.230 nan 0.000 0.448 101 K N 1.389 121.730 120.400 -0.098 0.000 2.097 101 K HA -0.166 4.156 4.320 0.003 0.000 0.206 101 K C 1.958 178.503 176.600 -0.091 0.000 1.049 101 K CA 1.674 57.916 56.287 -0.075 0.000 0.933 101 K CB 0.069 32.513 32.500 -0.095 0.000 0.717 101 K HN 0.441 nan 8.250 nan 0.000 0.442 102 K N 0.243 120.591 120.400 -0.086 0.000 2.166 102 K HA 0.012 4.334 4.320 0.003 0.000 0.201 102 K C 0.483 177.031 176.600 -0.086 0.000 1.052 102 K CA 0.150 56.391 56.287 -0.077 0.000 0.969 102 K CB 0.111 32.578 32.500 -0.054 0.000 0.761 102 K HN -0.116 nan 8.250 nan 0.000 0.459 103 K N 1.871 122.225 120.400 -0.078 0.000 2.508 103 K HA -0.114 4.208 4.320 0.003 0.000 0.273 103 K C 0.813 177.351 176.600 -0.102 0.000 0.964 103 K CA 0.671 56.920 56.287 -0.063 0.000 0.948 103 K CB 0.335 32.819 32.500 -0.027 0.000 0.917 103 K HN -0.071 nan 8.250 nan 0.000 0.512 104 K N -0.190 120.163 120.400 -0.078 0.000 2.365 104 K HA 0.080 4.402 4.320 0.003 0.000 0.197 104 K C -0.600 175.955 176.600 -0.074 0.000 1.042 104 K CA 0.472 56.703 56.287 -0.094 0.000 0.987 104 K CB 0.373 32.828 32.500 -0.075 0.000 0.779 104 K HN 0.425 nan 8.250 nan 0.000 0.484 105 S N -0.328 115.292 115.700 -0.132 0.000 2.562 105 S HA 0.355 4.827 4.470 0.003 0.000 0.274 105 S C -1.623 172.819 174.600 -0.264 0.000 1.160 105 S CA -0.890 57.161 58.200 -0.248 0.000 0.933 105 S CB 2.204 65.135 63.200 -0.448 0.000 1.100 105 S HN -0.093 nan 8.310 nan 0.000 0.468 106 V N 2.524 122.303 119.914 -0.226 0.000 2.656 106 V HA 0.699 4.820 4.120 0.003 0.000 0.307 106 V C -0.185 175.911 176.094 0.004 0.000 1.051 106 V CA -0.448 61.846 62.300 -0.009 0.000 0.893 106 V CB 2.299 34.149 31.823 0.045 0.000 0.999 106 V HN 0.877 nan 8.190 nan 0.000 0.426 107 T N 3.315 117.973 114.554 0.173 0.000 2.885 107 T HA 0.671 5.023 4.350 0.003 0.000 0.285 107 T C -0.720 174.049 174.700 0.116 0.000 1.019 107 T CA -0.421 61.805 62.100 0.211 0.000 1.010 107 T CB 1.907 70.973 68.868 0.330 0.000 1.022 107 T HN 0.379 nan 8.240 nan 0.000 0.466 108 V N 4.187 124.194 119.914 0.155 0.000 2.448 108 V HA 0.500 4.622 4.120 0.003 0.000 0.295 108 V C -0.816 175.237 176.094 -0.067 0.000 1.025 108 V CA -0.940 61.282 62.300 -0.131 0.000 0.859 108 V CB 1.446 33.135 31.823 -0.224 0.000 0.988 108 V HN 0.599 nan 8.190 nan 0.000 0.431 109 L N 3.150 124.272 121.223 -0.168 0.000 2.329 109 L HA 0.478 4.820 4.340 0.003 0.000 0.279 109 L C 0.073 176.844 176.870 -0.164 0.000 1.014 109 L CA -0.213 54.538 54.840 -0.148 0.000 0.814 109 L CB 1.551 43.524 42.059 -0.144 0.000 1.257 109 L HN 0.696 nan 8.230 nan 0.000 0.424 110 D N 1.538 121.847 120.400 -0.152 0.000 2.688 110 D HA 0.093 4.735 4.640 0.003 0.000 0.228 110 D C 1.317 177.499 176.300 -0.198 0.000 1.116 110 D CA -0.145 53.762 54.000 -0.155 0.000 1.023 110 D CB 0.322 41.040 40.800 -0.136 0.000 1.100 110 D HN 0.355 nan 8.370 nan 0.000 0.487 111 V N 0.507 120.284 119.914 -0.227 0.000 3.444 111 V HA 0.112 4.234 4.120 0.003 0.000 0.271 111 V C 2.090 177.884 176.094 -0.500 0.000 1.188 111 V CA 1.095 63.213 62.300 -0.304 0.000 1.168 111 V CB -0.578 31.082 31.823 -0.270 0.000 0.810 111 V HN 0.360 nan 8.190 nan 0.000 0.500 112 G N 0.533 109.056 108.800 -0.462 0.000 2.450 112 G HA2 -0.336 3.626 3.960 0.003 0.000 0.220 112 G HA3 -0.336 3.626 3.960 0.003 0.000 0.220 112 G C 1.339 175.727 174.900 -0.853 0.000 1.130 112 G CA 0.940 45.644 45.100 -0.661 0.000 0.760 112 G HN 0.592 nan 8.290 nan 0.000 0.557 113 D N 1.333 121.379 120.400 -0.589 0.000 2.203 113 D HA -0.183 4.458 4.640 0.003 0.000 0.199 113 D C 2.669 178.590 176.300 -0.632 0.000 0.997 113 D CA 1.193 54.853 54.000 -0.566 0.000 0.863 113 D CB -0.203 40.441 40.800 -0.260 0.000 0.928 113 D HN 0.276 nan 8.370 nan 0.000 0.458 114 A N -0.013 122.369 122.820 -0.731 0.000 1.971 114 A HA -0.250 4.072 4.320 0.003 0.000 0.222 114 A C 1.911 179.120 177.584 -0.626 0.000 1.182 114 A CA 1.590 53.180 52.037 -0.745 0.000 0.649 114 A CB -1.132 17.155 19.000 -1.188 0.000 0.818 114 A HN 0.384 nan 8.150 nan 0.000 0.458 115 Y N -1.481 118.477 120.300 -0.570 0.000 2.314 115 Y HA -0.045 4.506 4.550 0.002 0.000 0.293 115 Y C 1.972 177.812 175.900 -0.101 0.000 1.129 115 Y CA 0.210 58.070 58.100 -0.400 0.000 1.201 115 Y CB -0.936 37.303 38.460 -0.369 0.000 0.999 115 Y HN 0.331 nan 8.280 nan 0.000 0.541 116 F N -0.143 119.869 119.950 0.103 0.000 2.287 116 F HA -0.231 4.298 4.527 0.004 0.000 0.301 116 F C 2.348 178.204 175.800 0.094 0.000 1.069 116 F CA 1.002 59.070 58.000 0.113 0.000 1.372 116 F CB -1.450 37.598 39.000 0.080 0.000 1.056 116 F HN -0.056 nan 8.300 nan 0.000 0.523 117 S N -0.650 115.175 115.700 0.209 0.000 2.383 117 S HA -0.059 4.413 4.470 0.003 0.000 0.227 117 S C 0.988 175.704 174.600 0.194 0.000 1.026 117 S CA 0.543 58.846 58.200 0.171 0.000 0.981 117 S CB -0.288 62.986 63.200 0.125 0.000 0.818 117 S HN 0.007 nan 8.310 nan 0.000 0.472 118 V N 4.740 124.784 119.914 0.216 0.000 2.509 118 V HA 0.295 4.417 4.120 0.003 0.000 0.284 118 V C -2.161 174.064 176.094 0.217 0.000 1.047 118 V CA -2.124 60.309 62.300 0.220 0.000 0.952 118 V CB 1.150 33.123 31.823 0.249 0.000 0.988 118 V HN 0.192 nan 8.190 nan 0.000 0.469 119 P HA 0.255 nan 4.420 nan 0.000 0.279 119 P C -0.590 176.827 177.300 0.195 0.000 1.239 119 P CA -0.379 62.830 63.100 0.181 0.000 0.789 119 P CB 1.420 33.206 31.700 0.143 0.000 0.933 120 L N 2.298 123.648 121.223 0.212 0.000 2.395 120 L HA 0.199 4.541 4.340 0.003 0.000 0.269 120 L C 0.924 177.906 176.870 0.186 0.000 1.133 120 L CA -0.363 54.614 54.840 0.227 0.000 0.812 120 L CB 0.477 42.684 42.059 0.247 0.000 1.125 120 L HN 0.432 nan 8.230 nan 0.000 0.452 121 D N 1.609 122.119 120.400 0.184 0.000 2.478 121 D HA -0.149 4.493 4.640 0.003 0.000 0.234 121 D C 0.861 177.247 176.300 0.144 0.000 1.154 121 D CA 0.380 54.471 54.000 0.151 0.000 0.874 121 D CB 1.007 41.891 40.800 0.139 0.000 1.198 121 D HN 0.550 nan 8.370 nan 0.000 0.455 122 E N 1.751 122.016 120.200 0.109 0.000 2.047 122 E HA -0.168 4.183 4.350 0.003 0.000 0.191 122 E C 0.975 177.618 176.600 0.072 0.000 0.987 122 E CA 1.951 58.400 56.400 0.083 0.000 0.799 122 E CB -0.137 29.601 29.700 0.063 0.000 0.752 122 E HN 0.633 nan 8.360 nan 0.000 0.449 123 D N -0.390 120.064 120.400 0.089 0.000 2.104 123 D HA -0.159 4.483 4.640 0.003 0.000 0.194 123 D C 1.512 177.883 176.300 0.118 0.000 0.994 123 D CA 1.279 55.331 54.000 0.086 0.000 0.830 123 D CB -0.414 40.452 40.800 0.110 0.000 0.959 123 D HN 0.227 nan 8.370 nan 0.000 0.452 124 F N 1.281 121.248 119.950 0.029 0.000 2.451 124 F HA -0.003 4.526 4.527 0.004 0.000 0.299 124 F C 2.002 177.815 175.800 0.022 0.000 1.101 124 F CA 0.832 58.870 58.000 0.063 0.000 1.436 124 F CB 0.051 38.972 39.000 -0.132 0.000 1.074 124 F HN -0.214 nan 8.300 nan 0.000 0.553 125 R N 0.841 121.332 120.500 -0.015 0.000 2.105 125 R HA -0.222 4.120 4.340 0.003 0.000 0.239 125 R C 2.346 178.537 176.300 -0.182 0.000 1.135 125 R CA 1.912 57.971 56.100 -0.068 0.000 0.967 125 R CB -0.381 29.939 30.300 0.033 0.000 0.861 125 R HN 0.408 nan 8.270 nan 0.000 0.442 126 K N -0.342 119.883 120.400 -0.292 0.000 2.173 126 K HA -0.225 4.096 4.320 0.003 0.000 0.207 126 K C 1.261 177.595 176.600 -0.444 0.000 1.046 126 K CA 1.945 58.016 56.287 -0.359 0.000 0.929 126 K CB -0.514 31.694 32.500 -0.486 0.000 0.720 126 K HN 0.273 nan 8.250 nan 0.000 0.453 127 Y N 2.238 122.247 120.300 -0.485 0.000 2.561 127 Y HA -0.027 4.525 4.550 0.003 0.000 0.291 127 Y C 2.121 177.870 175.900 -0.253 0.000 1.141 127 Y CA 1.111 58.867 58.100 -0.573 0.000 1.303 127 Y CB -0.250 37.594 38.460 -1.026 0.000 1.015 127 Y HN 0.307 nan 8.280 nan 0.000 0.547 128 T N -2.261 112.290 114.554 -0.006 0.000 3.188 128 T HA 0.469 4.821 4.350 0.003 0.000 0.250 128 T C 0.878 175.883 174.700 0.508 0.000 1.077 128 T CA -0.015 62.305 62.100 0.367 0.000 0.967 128 T CB -0.593 68.463 68.868 0.313 0.000 1.006 128 T HN 0.213 nan 8.240 nan 0.000 0.552 129 A N 1.877 124.878 122.820 0.302 0.000 2.520 129 A HA 0.531 4.853 4.320 0.003 0.000 0.235 129 A C -0.048 177.750 177.584 0.357 0.000 1.065 129 A CA -0.345 51.848 52.037 0.260 0.000 0.764 129 A CB -0.453 18.620 19.000 0.123 0.000 1.002 129 A HN 0.805 nan 8.150 nan 0.000 0.502 130 F N -1.407 118.587 119.950 0.072 0.000 2.654 130 F HA 0.730 5.259 4.527 0.003 0.000 0.308 130 F C -0.566 175.236 175.800 0.002 0.000 1.108 130 F CA -0.887 57.123 58.000 0.016 0.000 0.957 130 F CB 1.223 40.231 39.000 0.013 0.000 1.309 130 F HN 0.316 nan 8.300 nan 0.000 0.446 131 T N 3.648 118.203 114.554 0.001 0.000 2.809 131 T HA 0.570 4.921 4.350 0.003 0.000 0.284 131 T C -0.310 174.366 174.700 -0.040 0.000 0.992 131 T CA -0.366 61.661 62.100 -0.120 0.000 0.957 131 T CB 0.996 69.801 68.868 -0.105 0.000 0.942 131 T HN 0.583 nan 8.240 nan 0.000 0.439 132 I N 6.584 127.122 120.570 -0.053 0.000 2.371 132 I HA 0.282 4.454 4.170 0.003 0.000 0.290 132 I C -1.669 174.418 176.117 -0.050 0.000 1.028 132 I CA -2.117 59.185 61.300 0.003 0.000 1.345 132 I CB 1.142 39.182 38.000 0.067 0.000 1.407 132 I HN 0.338 nan 8.210 nan 0.000 0.501 133 P HA 0.190 nan 4.420 nan 0.000 0.279 133 P C -0.948 176.324 177.300 -0.048 0.000 1.276 133 P CA -0.420 62.649 63.100 -0.052 0.000 0.801 133 P CB 1.350 33.020 31.700 -0.049 0.000 1.127 134 S N -0.736 114.936 115.700 -0.046 0.000 2.548 134 S HA 0.520 4.992 4.470 0.003 0.000 0.286 134 S C 0.057 174.634 174.600 -0.038 0.000 1.098 134 S CA -0.957 57.218 58.200 -0.043 0.000 0.930 134 S CB 0.510 63.683 63.200 -0.045 0.000 1.070 134 S HN 0.272 nan 8.310 nan 0.000 0.480 135 I N 2.786 123.334 120.570 -0.037 0.000 2.710 135 I HA 0.079 4.251 4.170 0.003 0.000 0.286 135 I C 1.348 177.448 176.117 -0.028 0.000 1.181 135 I CA 0.228 61.509 61.300 -0.032 0.000 1.430 135 I CB -0.272 37.709 38.000 -0.032 0.000 1.367 135 I HN 1.059 nan 8.210 nan 0.000 0.577 136 N N 4.876 123.561 118.700 -0.026 0.000 2.650 136 N HA -0.311 4.431 4.740 0.003 0.000 0.249 136 N C -0.183 175.312 175.510 -0.024 0.000 1.155 136 N CA 1.224 54.260 53.050 -0.023 0.000 0.747 136 N CB -0.927 37.548 38.487 -0.020 0.000 1.132 136 N HN 0.854 nan 8.380 nan 0.000 0.564 137 N N -1.075 117.608 118.700 -0.028 0.000 2.708 137 N HA -0.206 4.535 4.740 0.003 0.000 0.255 137 N C 0.147 175.639 175.510 -0.031 0.000 1.046 137 N CA 1.097 54.129 53.050 -0.031 0.000 0.715 137 N CB -0.751 37.719 38.487 -0.028 0.000 0.895 137 N HN 0.680 nan 8.380 nan 0.000 0.545 138 E N -0.292 119.889 120.200 -0.032 0.000 2.072 138 E HA -0.081 4.271 4.350 0.003 0.000 0.191 138 E C 1.093 177.672 176.600 -0.035 0.000 0.985 138 E CA 1.204 57.585 56.400 -0.031 0.000 0.801 138 E CB 0.194 29.876 29.700 -0.030 0.000 0.750 138 E HN 0.480 nan 8.360 nan 0.000 0.452 139 T N 0.273 114.802 114.554 -0.042 0.000 2.903 139 T HA 0.290 4.642 4.350 0.003 0.000 0.299 139 T C -2.833 171.832 174.700 -0.058 0.000 1.093 139 T CA -2.316 59.754 62.100 -0.050 0.000 1.002 139 T CB 1.843 70.678 68.868 -0.055 0.000 1.127 139 T HN -0.209 nan 8.240 nan 0.000 0.488 140 P HA 0.251 nan 4.420 nan 0.000 0.268 140 P C 0.572 177.816 177.300 -0.094 0.000 1.204 140 P CA -0.020 63.037 63.100 -0.073 0.000 0.768 140 P CB 0.068 31.724 31.700 -0.074 0.000 0.842 141 G N 4.072 112.814 108.800 -0.095 0.000 2.257 141 G HA2 0.101 4.063 3.960 0.003 0.000 0.235 141 G HA3 0.101 4.063 3.960 0.003 0.000 0.235 141 G C 0.295 175.087 174.900 -0.180 0.000 1.225 141 G CA -0.450 44.578 45.100 -0.120 0.000 0.878 141 G HN 0.426 nan 8.290 nan 0.000 0.505 142 I N 1.719 122.151 120.570 -0.230 0.000 2.428 142 I HA 0.333 4.505 4.170 0.003 0.000 0.289 142 I C 0.782 176.576 176.117 -0.539 0.000 1.019 142 I CA -0.256 60.809 61.300 -0.392 0.000 1.351 142 I CB 1.183 38.911 38.000 -0.454 0.000 1.412 142 I HN 0.453 nan 8.210 nan 0.000 0.513 143 R N 5.195 125.322 120.500 -0.622 0.000 2.562 143 R HA 0.660 5.002 4.340 0.003 0.000 0.298 143 R C -1.450 174.378 176.300 -0.785 0.000 0.961 143 R CA -0.566 55.169 56.100 -0.608 0.000 0.881 143 R CB 1.953 32.045 30.300 -0.347 0.000 1.159 143 R HN 0.404 nan 8.270 nan 0.000 0.450 144 Y N 0.169 120.029 120.300 -0.734 0.000 2.638 144 Y HA 0.341 4.893 4.550 0.003 0.000 0.339 144 Y C -0.429 175.203 175.900 -0.447 0.000 1.084 144 Y CA -1.001 56.705 58.100 -0.656 0.000 1.068 144 Y CB 2.228 40.165 38.460 -0.872 0.000 1.294 144 Y HN 0.467 nan 8.280 nan 0.000 0.480 145 Q N -0.139 119.721 119.800 0.100 0.000 2.340 145 Q HA 0.497 4.839 4.340 0.003 0.000 0.276 145 Q C -2.083 174.071 176.000 0.257 0.000 1.048 145 Q CA -1.066 54.895 55.803 0.264 0.000 0.832 145 Q CB 1.924 30.743 28.738 0.135 0.000 1.373 145 Q HN 0.619 nan 8.270 nan 0.000 0.409 146 Y N 1.563 122.028 120.300 0.275 0.000 2.457 146 Y HA 0.109 4.661 4.550 0.003 0.000 0.341 146 Y C 0.568 176.545 175.900 0.130 0.000 1.240 146 Y CA 0.727 58.947 58.100 0.199 0.000 1.437 146 Y CB 0.887 39.475 38.460 0.214 0.000 1.328 146 Y HN 0.807 nan 8.280 nan 0.000 0.588 147 N N -0.431 118.423 118.700 0.257 0.000 2.159 147 N HA 0.215 4.957 4.740 0.003 0.000 0.217 147 N C -1.370 174.272 175.510 0.219 0.000 1.223 147 N CA -0.012 53.148 53.050 0.183 0.000 0.896 147 N CB 1.160 39.712 38.487 0.108 0.000 1.064 147 N HN 0.308 nan 8.380 nan 0.000 0.518 148 V N -2.292 117.810 119.914 0.315 0.000 3.130 148 V HA 0.514 4.636 4.120 0.003 0.000 0.310 148 V C -0.333 176.002 176.094 0.401 0.000 1.158 148 V CA -1.387 61.115 62.300 0.337 0.000 1.029 148 V CB 1.489 33.520 31.823 0.347 0.000 1.057 148 V HN -0.083 nan 8.190 nan 0.000 0.436 149 L N 3.599 125.032 121.223 0.350 0.000 2.640 149 L HA 0.235 4.577 4.340 0.003 0.000 0.280 149 L C -2.035 175.009 176.870 0.290 0.000 1.229 149 L CA -0.629 54.387 54.840 0.293 0.000 0.919 149 L CB 0.251 42.412 42.059 0.171 0.000 1.168 149 L HN 0.561 nan 8.230 nan 0.000 0.496 150 P HA 0.133 nan 4.420 nan 0.000 0.297 150 P C -1.155 176.157 177.300 0.020 0.000 1.319 150 P CA -0.718 62.284 63.100 -0.164 0.000 0.810 150 P CB 1.001 32.170 31.700 -0.886 0.000 0.947 151 Q N 2.117 121.982 119.800 0.108 0.000 2.317 151 Q HA 0.250 4.592 4.340 0.003 0.000 0.286 151 Q C 1.121 177.187 176.000 0.110 0.000 1.198 151 Q CA 1.182 57.021 55.803 0.059 0.000 0.973 151 Q CB -0.498 28.224 28.738 -0.027 0.000 1.207 151 Q HN 0.906 nan 8.270 nan 0.000 0.416 152 G N 2.497 111.360 108.800 0.105 0.000 2.813 152 G HA2 -0.187 3.775 3.960 0.003 0.000 0.194 152 G HA3 -0.187 3.775 3.960 0.003 0.000 0.194 152 G C -0.829 174.202 174.900 0.218 0.000 1.010 152 G CA -0.701 44.507 45.100 0.180 0.000 0.771 152 G HN 0.581 nan 8.290 nan 0.000 0.485 153 W N 3.462 124.683 121.300 -0.132 0.000 2.315 153 W HA 0.699 5.362 4.660 0.005 0.000 0.316 153 W C 1.018 177.348 176.519 -0.316 0.000 1.211 153 W CA -0.798 56.383 57.345 -0.273 0.000 1.201 153 W CB 0.947 30.095 29.460 -0.521 0.000 1.184 153 W HN 0.005 nan 8.180 nan 0.000 0.544 154 K N 3.122 123.124 120.400 -0.662 0.000 2.283 154 K HA -0.051 4.270 4.320 0.003 0.000 0.202 154 K C 1.979 177.854 176.600 -1.207 0.000 1.048 154 K CA 1.165 56.845 56.287 -1.012 0.000 0.948 154 K CB -0.146 31.431 32.500 -1.538 0.000 0.742 154 K HN 0.767 nan 8.250 nan 0.000 0.458 155 G N 0.475 107.938 108.800 -2.228 0.000 2.484 155 G HA2 -0.169 3.793 3.960 0.003 0.000 0.218 155 G HA3 -0.169 3.793 3.960 0.003 0.000 0.218 155 G C 1.443 175.384 174.900 -1.598 0.000 1.130 155 G CA 0.343 44.123 45.100 -2.200 0.000 0.784 155 G HN 0.135 nan 8.290 nan 0.000 0.543 156 S N 1.573 116.459 115.700 -1.356 0.000 2.338 156 S HA -0.054 4.418 4.470 0.003 0.000 0.218 156 S C 0.031 174.088 174.600 -0.904 0.000 1.032 156 S CA 1.279 58.959 58.200 -0.867 0.000 0.999 156 S CB -0.771 61.876 63.200 -0.922 0.000 0.905 156 S HN 0.250 nan 8.310 nan 0.000 0.439 157 P HA 0.024 nan 4.420 nan 0.000 0.222 157 P C 1.209 178.347 177.300 -0.269 0.000 1.147 157 P CA 1.128 63.951 63.100 -0.462 0.000 0.790 157 P CB -0.068 31.424 31.700 -0.348 0.000 0.780 158 A N -0.502 122.090 122.820 -0.381 0.000 1.898 158 A HA -0.167 4.154 4.320 0.003 0.000 0.216 158 A C 2.029 179.489 177.584 -0.205 0.000 1.181 158 A CA 1.350 53.207 52.037 -0.299 0.000 0.620 158 A CB -1.326 17.421 19.000 -0.422 0.000 0.819 158 A HN 0.024 nan 8.150 nan 0.000 0.442 159 I N -1.636 118.839 120.570 -0.159 0.000 2.133 159 I HA -0.152 4.020 4.170 0.003 0.000 0.238 159 I C 2.287 178.443 176.117 0.065 0.000 1.074 159 I CA 1.238 62.529 61.300 -0.016 0.000 1.342 159 I CB -1.613 36.421 38.000 0.057 0.000 1.053 159 I HN 0.389 nan 8.210 nan 0.000 0.404 160 F N 2.113 122.038 119.950 -0.042 0.000 2.449 160 F HA -0.209 4.320 4.527 0.004 0.000 0.299 160 F C 2.532 178.328 175.800 -0.007 0.000 1.092 160 F CA 1.055 59.076 58.000 0.034 0.000 1.446 160 F CB -0.316 38.793 39.000 0.182 0.000 1.084 160 F HN 0.131 nan 8.300 nan 0.000 0.567 161 Q N 0.415 120.201 119.800 -0.023 0.000 2.118 161 Q HA -0.224 4.118 4.340 0.003 0.000 0.211 161 Q C 2.418 178.304 176.000 -0.189 0.000 0.998 161 Q CA 2.205 57.944 55.803 -0.106 0.000 0.872 161 Q CB -0.784 27.900 28.738 -0.089 0.000 0.925 161 Q HN 0.442 nan 8.270 nan 0.000 0.414 162 S N 0.113 115.715 115.700 -0.164 0.000 2.359 162 S HA -0.163 4.308 4.470 0.003 0.000 0.223 162 S C 2.162 176.618 174.600 -0.241 0.000 1.039 162 S CA 1.569 59.677 58.200 -0.153 0.000 1.042 162 S CB -0.396 62.748 63.200 -0.094 0.000 0.915 162 S HN 0.327 nan 8.310 nan 0.000 0.439 163 S N 1.381 116.839 115.700 -0.403 0.000 2.335 163 S HA -0.049 4.423 4.470 0.003 0.000 0.216 163 S C 1.948 176.145 174.600 -0.672 0.000 1.032 163 S CA 1.425 59.291 58.200 -0.556 0.000 1.000 163 S CB -0.503 62.204 63.200 -0.822 0.000 0.928 163 S HN 0.346 nan 8.310 nan 0.000 0.434 164 M N 2.273 121.244 119.600 -1.047 0.000 2.124 164 M HA -0.214 4.268 4.480 0.003 0.000 0.253 164 M C 2.144 178.225 176.300 -0.365 0.000 1.077 164 M CA 2.417 57.366 55.300 -0.585 0.000 1.085 164 M CB -1.476 30.967 32.600 -0.262 0.000 1.320 164 M HN 0.573 nan 8.290 nan 0.000 0.404 165 T N -2.087 112.294 114.554 -0.288 0.000 2.684 165 T HA -0.219 4.133 4.350 0.003 0.000 0.267 165 T C 1.855 176.426 174.700 -0.215 0.000 1.036 165 T CA 1.843 63.823 62.100 -0.200 0.000 1.148 165 T CB -0.646 68.138 68.868 -0.139 0.000 0.863 165 T HN 0.509 nan 8.240 nan 0.000 0.436 166 K N 0.943 121.205 120.400 -0.229 0.000 2.032 166 K HA 0.054 4.376 4.320 0.003 0.000 0.209 166 K C 2.374 178.725 176.600 -0.415 0.000 1.048 166 K CA 1.638 57.803 56.287 -0.204 0.000 0.927 166 K CB -0.524 31.910 32.500 -0.109 0.000 0.712 166 K HN 0.378 nan 8.250 nan 0.000 0.441 167 I N 1.245 121.432 120.570 -0.638 0.000 2.399 167 I HA -0.290 3.882 4.170 0.003 0.000 0.254 167 I C 1.930 177.531 176.117 -0.860 0.000 1.146 167 I CA 1.291 61.895 61.300 -1.159 0.000 1.412 167 I CB -0.192 37.310 38.000 -0.829 0.000 1.076 167 I HN 0.159 nan 8.210 nan 0.000 0.432 168 L N -0.641 120.281 121.223 -0.501 0.000 2.513 168 L HA 0.029 4.371 4.340 0.003 0.000 0.222 168 L C 2.301 179.127 176.870 -0.072 0.000 1.096 168 L CA 0.056 54.703 54.840 -0.321 0.000 0.857 168 L CB -0.422 41.472 42.059 -0.274 0.000 1.026 168 L HN 0.081 nan 8.230 nan 0.000 0.469 169 E N 0.781 120.935 120.200 -0.077 0.000 2.114 169 E HA -0.209 4.142 4.350 0.003 0.000 0.199 169 E C -0.404 176.246 176.600 0.082 0.000 1.008 169 E CA 1.597 58.001 56.400 0.007 0.000 0.810 169 E CB -1.496 28.203 29.700 -0.001 0.000 0.739 169 E HN 0.418 nan 8.360 nan 0.000 0.456 170 P HA -0.119 nan 4.420 nan 0.000 0.212 170 P C 1.522 178.949 177.300 0.213 0.000 1.180 170 P CA 0.777 63.982 63.100 0.174 0.000 0.906 170 P CB -0.291 31.537 31.700 0.213 0.000 0.782 171 F N 1.230 121.346 119.950 0.278 0.000 2.115 171 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 171 F C 1.797 177.638 175.800 0.068 0.000 1.092 171 F CA 1.763 59.885 58.000 0.203 0.000 1.245 171 F CB -0.563 38.595 39.000 0.263 0.000 0.995 171 F HN -0.199 nan 8.300 nan 0.000 0.481 172 K N -0.150 120.453 120.400 0.339 0.000 2.283 172 K HA -0.178 4.144 4.320 0.003 0.000 0.202 172 K C 2.142 178.799 176.600 0.095 0.000 1.048 172 K CA 1.005 57.416 56.287 0.206 0.000 0.948 172 K CB -0.116 32.453 32.500 0.114 0.000 0.742 172 K HN 0.311 nan 8.250 nan 0.000 0.458 173 K N 1.709 122.148 120.400 0.065 0.000 2.005 173 K HA -0.182 4.140 4.320 0.003 0.000 0.206 173 K C 2.257 178.845 176.600 -0.020 0.000 1.044 173 K CA 1.373 57.673 56.287 0.021 0.000 0.942 173 K CB 0.080 32.594 32.500 0.023 0.000 0.727 173 K HN 0.154 nan 8.250 nan 0.000 0.439 174 Q N 0.031 119.790 119.800 -0.069 0.000 2.170 174 Q HA -0.112 4.229 4.340 0.003 0.000 0.203 174 Q C -0.276 175.640 176.000 -0.139 0.000 0.976 174 Q CA 1.414 57.144 55.803 -0.122 0.000 0.858 174 Q CB -0.265 28.360 28.738 -0.189 0.000 0.907 174 Q HN 0.174 nan 8.270 nan 0.000 0.433 175 N N 1.719 120.325 118.700 -0.156 0.000 2.898 175 N HA 0.217 4.959 4.740 0.003 0.000 0.245 175 N C -2.440 173.080 175.510 0.016 0.000 1.185 175 N CA -1.473 51.522 53.050 -0.091 0.000 0.879 175 N CB 1.738 40.138 38.487 -0.144 0.000 1.157 175 N HN 0.112 nan 8.380 nan 0.000 0.503 176 P HA 0.013 nan 4.420 nan 0.000 0.242 176 P C -0.050 177.270 177.300 0.033 0.000 1.197 176 P CA 0.840 63.954 63.100 0.024 0.000 0.765 176 P CB 0.474 32.180 31.700 0.009 0.000 0.936 177 D N -1.510 118.915 120.400 0.041 0.000 2.431 177 D HA 0.076 4.718 4.640 0.003 0.000 0.227 177 D C 0.624 176.963 176.300 0.065 0.000 1.030 177 D CA 0.104 54.130 54.000 0.043 0.000 0.897 177 D CB -0.117 40.704 40.800 0.035 0.000 1.058 177 D HN 0.052 nan 8.370 nan 0.000 0.500 178 I N 1.994 122.623 120.570 0.098 0.000 2.683 178 I HA -0.027 4.145 4.170 0.003 0.000 0.286 178 I C 0.312 176.491 176.117 0.103 0.000 1.175 178 I CA -0.254 61.122 61.300 0.126 0.000 1.429 178 I CB 0.497 38.623 38.000 0.210 0.000 1.371 178 I HN -0.202 nan 8.210 nan 0.000 0.569 179 V N 5.896 125.860 119.914 0.083 0.000 2.483 179 V HA 0.682 4.803 4.120 0.003 0.000 0.295 179 V C -0.253 175.889 176.094 0.081 0.000 1.035 179 V CA -0.698 61.641 62.300 0.064 0.000 0.896 179 V CB 1.505 33.347 31.823 0.032 0.000 0.986 179 V HN 0.466 nan 8.190 nan 0.000 0.447 180 I N 4.629 125.246 120.570 0.078 0.000 2.498 180 I HA 0.499 4.671 4.170 0.003 0.000 0.290 180 I C -1.389 174.835 176.117 0.180 0.000 1.032 180 I CA -0.651 60.703 61.300 0.091 0.000 1.073 180 I CB 2.154 40.144 38.000 -0.016 0.000 1.251 180 I HN 0.742 nan 8.210 nan 0.000 0.426 181 Y N 5.331 125.699 120.300 0.113 0.000 2.376 181 Y HA 0.384 4.935 4.550 0.002 0.000 0.340 181 Y C -0.589 175.459 175.900 0.247 0.000 0.965 181 Y CA -0.713 57.476 58.100 0.149 0.000 1.078 181 Y CB 1.796 40.339 38.460 0.139 0.000 1.193 181 Y HN 0.526 nan 8.280 nan 0.000 0.452 182 Q N 6.124 125.606 119.800 -0.530 0.000 2.394 182 Q HA 0.259 4.601 4.340 0.003 0.000 0.259 182 Q C -2.192 173.530 176.000 -0.463 0.000 1.021 182 Q CA -0.762 54.859 55.803 -0.303 0.000 0.805 182 Q CB 0.814 29.458 28.738 -0.158 0.000 1.226 182 Q HN 0.749 nan 8.270 nan 0.000 0.476 183 Y N 6.201 126.382 120.300 -0.199 0.000 2.328 183 Y HA 0.311 4.863 4.550 0.002 0.000 0.333 183 Y C 0.390 176.349 175.900 0.098 0.000 0.958 183 Y CA -0.279 57.791 58.100 -0.050 0.000 1.167 183 Y CB 0.561 39.147 38.460 0.211 0.000 1.151 183 Y HN 0.942 nan 8.280 nan 0.000 0.470 184 M N 1.613 120.919 119.600 -0.489 0.000 7.319 184 M HA -0.438 4.043 4.480 0.003 0.000 0.321 184 M C 0.259 176.578 176.300 0.033 0.000 0.480 184 M CA 2.149 57.270 55.300 -0.298 0.000 1.311 184 M CB -0.916 31.509 32.600 -0.291 0.000 0.421 184 M HN 0.581 nan 8.290 nan 0.000 0.811 185 D N 1.106 121.565 120.400 0.097 0.000 2.349 185 D HA 0.154 4.795 4.640 0.003 0.000 0.224 185 D C -0.284 176.010 176.300 -0.009 0.000 1.029 185 D CA 0.685 54.740 54.000 0.090 0.000 0.879 185 D CB -0.118 40.699 40.800 0.029 0.000 0.906 185 D HN 0.283 nan 8.370 nan 0.000 0.528 186 D N -0.089 120.350 120.400 0.065 0.000 2.423 186 D HA 0.407 5.049 4.640 0.003 0.000 0.235 186 D C -0.689 175.605 176.300 -0.011 0.000 1.011 186 D CA -0.630 53.364 54.000 -0.009 0.000 0.963 186 D CB 2.348 43.139 40.800 -0.014 0.000 1.349 186 D HN -0.169 nan 8.370 nan 0.000 0.508 187 L N 1.548 122.684 121.223 -0.145 0.000 2.372 187 L HA 0.303 4.644 4.340 0.003 0.000 0.274 187 L C -1.541 175.244 176.870 -0.142 0.000 0.988 187 L CA -0.545 54.253 54.840 -0.069 0.000 0.833 187 L CB 1.062 43.054 42.059 -0.111 0.000 1.236 187 L HN 0.238 nan 8.230 nan 0.000 0.410 188 Y N 4.147 124.519 120.300 0.120 0.000 2.404 188 Y HA 0.498 5.049 4.550 0.002 0.000 0.344 188 Y C 0.015 175.975 175.900 0.100 0.000 0.970 188 Y CA -0.691 57.497 58.100 0.146 0.000 1.180 188 Y CB 1.307 39.901 38.460 0.222 0.000 1.138 188 Y HN 0.197 nan 8.280 nan 0.000 0.510 189 V N 3.832 123.834 119.914 0.147 0.000 2.328 189 V HA 0.689 4.810 4.120 0.003 0.000 0.278 189 V C 0.407 176.612 176.094 0.185 0.000 1.021 189 V CA -0.684 61.676 62.300 0.100 0.000 0.838 189 V CB 1.045 32.859 31.823 -0.015 0.000 0.999 189 V HN 0.906 nan 8.190 nan 0.000 0.447 190 G N 3.096 112.000 108.800 0.175 0.000 2.495 190 G HA2 0.738 4.700 3.960 0.003 0.000 0.318 190 G HA3 0.738 4.700 3.960 0.003 0.000 0.318 190 G C -0.507 174.507 174.900 0.191 0.000 1.257 190 G CA -0.207 45.011 45.100 0.197 0.000 0.962 190 G HN 0.879 nan 8.290 nan 0.000 0.483 191 S N -0.104 115.746 115.700 0.251 0.000 2.651 191 S HA 0.527 4.999 4.470 0.003 0.000 0.279 191 S C -0.555 174.118 174.600 0.122 0.000 1.148 191 S CA -0.746 57.575 58.200 0.202 0.000 0.837 191 S CB 2.375 65.751 63.200 0.292 0.000 1.138 191 S HN 0.329 nan 8.310 nan 0.000 0.478 192 D N 0.113 120.565 120.400 0.086 0.000 2.379 192 D HA 0.237 4.879 4.640 0.003 0.000 0.208 192 D C 0.496 176.825 176.300 0.048 0.000 1.065 192 D CA 0.091 54.114 54.000 0.038 0.000 0.848 192 D CB -0.041 40.770 40.800 0.019 0.000 0.949 192 D HN 0.253 nan 8.370 nan 0.000 0.509 193 L N 1.228 122.510 121.223 0.097 0.000 2.428 193 L HA -0.028 4.313 4.340 0.003 0.000 0.266 193 L C 0.966 177.886 176.870 0.083 0.000 1.269 193 L CA 0.552 55.449 54.840 0.095 0.000 0.821 193 L CB -0.065 42.072 42.059 0.129 0.000 1.095 193 L HN -0.157 nan 8.230 nan 0.000 0.559 194 E N -0.174 120.068 120.200 0.071 0.000 2.343 194 E HA 0.091 4.442 4.350 0.003 0.000 0.269 194 E C 0.857 177.514 176.600 0.095 0.000 1.047 194 E CA -0.185 56.246 56.400 0.051 0.000 0.874 194 E CB 0.639 30.358 29.700 0.032 0.000 1.033 194 E HN 0.383 nan 8.360 nan 0.000 0.409 195 I N 3.778 124.387 120.570 0.064 0.000 2.143 195 I HA -0.252 3.920 4.170 0.003 0.000 0.245 195 I C 1.667 177.867 176.117 0.138 0.000 1.068 195 I CA 2.668 64.029 61.300 0.102 0.000 1.326 195 I CB -0.664 37.367 38.000 0.052 0.000 1.028 195 I HN 0.692 nan 8.210 nan 0.000 0.412 196 G N -1.064 107.788 108.800 0.088 0.000 2.421 196 G HA2 -0.276 3.686 3.960 0.003 0.000 0.216 196 G HA3 -0.276 3.686 3.960 0.003 0.000 0.216 196 G C 1.579 176.528 174.900 0.083 0.000 1.171 196 G CA 0.849 45.994 45.100 0.076 0.000 0.775 196 G HN 0.547 nan 8.290 nan 0.000 0.543 197 Q N -0.939 118.911 119.800 0.084 0.000 2.123 197 Q HA -0.061 4.281 4.340 0.003 0.000 0.199 197 Q C 2.206 178.260 176.000 0.090 0.000 0.966 197 Q CA 1.198 57.043 55.803 0.071 0.000 0.845 197 Q CB -0.175 28.599 28.738 0.059 0.000 0.907 197 Q HN 0.758 nan 8.270 nan 0.000 0.439 198 H N 0.977 120.079 119.070 0.053 0.000 2.267 198 H HA -0.066 4.491 4.556 0.001 0.000 0.297 198 H C 2.009 177.382 175.328 0.076 0.000 1.080 198 H CA 1.842 57.931 56.048 0.068 0.000 1.278 198 H CB 0.220 30.023 29.762 0.069 0.000 1.365 198 H HN 0.008 nan 8.280 nan 0.000 0.489 199 R N -0.589 120.014 120.500 0.172 0.000 2.103 199 R HA -0.142 4.199 4.340 0.003 0.000 0.242 199 R C 2.331 178.649 176.300 0.029 0.000 1.142 199 R CA 1.925 58.090 56.100 0.108 0.000 0.960 199 R CB -0.666 29.711 30.300 0.128 0.000 0.858 199 R HN 0.447 nan 8.270 nan 0.000 0.439 200 T N 1.353 115.929 114.554 0.036 0.000 2.684 200 T HA -0.107 4.245 4.350 0.003 0.000 0.267 200 T C 1.754 176.471 174.700 0.029 0.000 1.036 200 T CA 1.047 63.164 62.100 0.029 0.000 1.148 200 T CB -0.046 68.840 68.868 0.031 0.000 0.863 200 T HN 0.104 nan 8.240 nan 0.000 0.436 201 K N 0.752 121.158 120.400 0.011 0.000 2.147 201 K HA 0.025 4.347 4.320 0.003 0.000 0.205 201 K C 2.157 178.826 176.600 0.115 0.000 1.049 201 K CA 0.680 57.008 56.287 0.068 0.000 0.936 201 K CB -0.475 32.049 32.500 0.040 0.000 0.722 201 K HN 0.316 nan 8.250 nan 0.000 0.446 202 I N 1.233 121.784 120.570 -0.032 0.000 2.202 202 I HA -0.184 3.988 4.170 0.003 0.000 0.242 202 I C 2.217 178.340 176.117 0.009 0.000 1.091 202 I CA 1.120 62.389 61.300 -0.051 0.000 1.368 202 I CB -0.906 37.048 38.000 -0.077 0.000 1.058 202 I HN 0.140 nan 8.210 nan 0.000 0.410 203 E N 0.992 121.207 120.200 0.025 0.000 2.160 203 E HA -0.216 4.136 4.350 0.003 0.000 0.195 203 E C 2.069 178.714 176.600 0.075 0.000 0.991 203 E CA 1.085 57.506 56.400 0.035 0.000 0.810 203 E CB 0.022 29.740 29.700 0.030 0.000 0.742 203 E HN 0.516 nan 8.360 nan 0.000 0.466 204 E N -0.054 120.221 120.200 0.125 0.000 2.107 204 E HA -0.078 4.273 4.350 0.003 0.000 0.191 204 E C 2.251 179.050 176.600 0.331 0.000 0.982 204 E CA 0.288 56.808 56.400 0.200 0.000 0.809 204 E CB -0.008 29.805 29.700 0.188 0.000 0.756 204 E HN 0.192 nan 8.360 nan 0.000 0.459 205 L N 0.835 122.237 121.223 0.299 0.000 2.027 205 L HA -0.184 4.158 4.340 0.003 0.000 0.206 205 L C 2.455 179.328 176.870 0.005 0.000 1.074 205 L CA 1.170 56.026 54.840 0.027 0.000 0.745 205 L CB -0.052 41.769 42.059 -0.396 0.000 0.898 205 L HN 0.056 nan 8.230 nan 0.000 0.433 206 R N -0.788 119.714 120.500 0.003 0.000 2.094 206 R HA -0.226 4.116 4.340 0.003 0.000 0.239 206 R C 2.303 178.640 176.300 0.061 0.000 1.137 206 R CA 1.687 57.785 56.100 -0.003 0.000 0.943 206 R CB -0.411 29.885 30.300 -0.008 0.000 0.850 206 R HN 0.423 nan 8.270 nan 0.000 0.433 207 Q N -0.089 119.773 119.800 0.104 0.000 2.014 207 Q HA -0.238 4.103 4.340 0.003 0.000 0.207 207 Q C 2.056 178.191 176.000 0.225 0.000 0.993 207 Q CA 1.829 57.714 55.803 0.135 0.000 0.850 207 Q CB -0.885 27.927 28.738 0.124 0.000 0.916 207 Q HN 0.632 nan 8.270 nan 0.000 0.417 208 H N 0.103 119.265 119.070 0.154 0.000 2.362 208 H HA -0.157 4.400 4.556 0.002 0.000 0.294 208 H C 2.124 177.571 175.328 0.198 0.000 1.113 208 H CA 1.389 57.562 56.048 0.207 0.000 1.253 208 H CB 0.026 29.939 29.762 0.251 0.000 1.363 208 H HN 0.125 nan 8.280 nan 0.000 0.494 209 L N -0.286 121.064 121.223 0.213 0.000 2.017 209 L HA -0.200 4.142 4.340 0.003 0.000 0.208 209 L C 2.488 179.489 176.870 0.218 0.000 1.073 209 L CA 0.640 55.544 54.840 0.108 0.000 0.745 209 L CB -0.322 41.724 42.059 -0.022 0.000 0.894 209 L HN 0.253 nan 8.230 nan 0.000 0.432 210 L N -0.362 120.966 121.223 0.175 0.000 2.043 210 L HA -0.228 4.114 4.340 0.003 0.000 0.212 210 L C 2.718 179.697 176.870 0.182 0.000 1.075 210 L CA 1.605 56.532 54.840 0.145 0.000 0.752 210 L CB -0.783 41.334 42.059 0.097 0.000 0.891 210 L HN 0.184 nan 8.230 nan 0.000 0.432 211 R N -1.109 119.542 120.500 0.253 0.000 2.159 211 R HA -0.199 4.143 4.340 0.003 0.000 0.237 211 R C 0.752 177.112 176.300 0.099 0.000 1.131 211 R CA 1.236 57.434 56.100 0.162 0.000 0.982 211 R CB -0.211 30.191 30.300 0.169 0.000 0.868 211 R HN 0.392 nan 8.270 nan 0.000 0.453 212 W N 0.007 121.364 121.300 0.095 0.000 3.151 212 W HA 0.334 4.998 4.660 0.005 0.000 0.424 212 W C 1.173 177.735 176.519 0.071 0.000 1.012 212 W CA 0.298 57.695 57.345 0.087 0.000 2.018 212 W CB 0.057 29.579 29.460 0.104 0.000 1.087 212 W HN 0.282 nan 8.180 nan 0.000 0.740 213 G N 0.349 109.271 108.800 0.203 0.000 2.196 213 G HA2 -0.338 3.624 3.960 0.003 0.000 0.268 213 G HA3 -0.338 3.624 3.960 0.003 0.000 0.268 213 G C 0.242 175.208 174.900 0.111 0.000 0.975 213 G CA 0.168 45.347 45.100 0.132 0.000 0.648 213 G HN 0.234 nan 8.290 nan 0.000 0.538 214 L N 1.752 123.052 121.223 0.128 0.000 2.319 214 L HA 0.428 4.769 4.340 0.003 0.000 0.280 214 L C 0.502 177.376 176.870 0.007 0.000 1.099 214 L CA -0.303 54.564 54.840 0.044 0.000 0.828 214 L CB 1.031 43.109 42.059 0.032 0.000 1.150 214 L HN 0.056 nan 8.230 nan 0.000 0.442 215 T N 1.238 115.773 114.554 -0.033 0.000 2.837 215 T HA 0.324 4.676 4.350 0.003 0.000 0.285 215 T C 0.215 174.868 174.700 -0.078 0.000 0.984 215 T CA -0.340 61.737 62.100 -0.038 0.000 1.049 215 T CB 1.255 70.108 68.868 -0.025 0.000 0.947 215 T HN 0.513 nan 8.240 nan 0.000 0.472 216 T N 5.280 119.793 114.554 -0.067 0.000 2.977 216 T HA 0.339 4.691 4.350 0.003 0.000 0.346 216 T C -2.251 172.400 174.700 -0.081 0.000 1.140 216 T CA -1.134 60.912 62.100 -0.091 0.000 1.040 216 T CB 0.562 69.376 68.868 -0.090 0.000 1.046 216 T HN 0.468 nan 8.240 nan 0.000 0.494 217 P HA 0.139 nan 4.420 nan 0.000 0.261 217 P C -0.271 176.978 177.300 -0.084 0.000 1.158 217 P CA 0.427 63.483 63.100 -0.075 0.000 0.758 217 P CB 0.209 31.862 31.700 -0.078 0.000 0.763 218 D N 1.017 121.375 120.400 -0.070 0.000 2.181 218 D HA 0.561 5.203 4.640 0.003 0.000 0.248 218 D C 0.339 176.592 176.300 -0.078 0.000 1.020 218 D CA -0.405 53.551 54.000 -0.073 0.000 0.891 218 D CB 0.897 41.666 40.800 -0.052 0.000 1.187 218 D HN 0.658 nan 8.370 nan 0.000 0.443 219 K N -0.583 119.764 120.400 -0.089 0.000 2.087 219 K HA 0.728 5.050 4.320 0.003 0.000 0.255 219 K C 1.399 177.960 176.600 -0.065 0.000 0.988 219 K CA 0.150 56.385 56.287 -0.087 0.000 0.915 219 K CB 0.215 32.648 32.500 -0.112 0.000 1.043 219 K HN 1.052 nan 8.250 nan 0.000 0.457 220 K N -0.413 119.951 120.400 -0.060 0.000 2.555 220 K HA 0.190 4.512 4.320 0.003 0.000 0.193 220 K C 1.387 177.963 176.600 -0.040 0.000 1.032 220 K CA 2.306 58.565 56.287 -0.046 0.000 1.004 220 K CB -1.873 30.601 32.500 -0.045 0.000 0.804 220 K HN 2.412 nan 8.250 nan 0.000 0.496 221 H N -3.548 115.494 119.070 -0.047 0.000 2.731 221 H HA 0.194 4.752 4.556 0.003 0.000 0.305 221 H C 1.251 176.563 175.328 -0.027 0.000 1.132 221 H CA 1.861 57.885 56.048 -0.039 0.000 1.148 221 H CB -2.789 26.954 29.762 -0.031 0.000 1.379 221 H HN 2.484 nan 8.280 nan 0.000 0.398 232 Y N 2.131 122.443 120.300 0.020 0.000 1.967 232 Y HA -0.185 4.367 4.550 0.003 0.000 0.260 232 Y C 1.756 177.627 175.900 -0.047 0.000 1.181 232 Y CA 2.509 60.606 58.100 -0.005 0.000 1.097 232 Y CB -0.638 37.819 38.460 -0.005 0.000 0.934 232 Y HN 0.541 nan 8.280 nan 0.000 0.492 233 E N 2.366 122.191 120.200 -0.626 0.000 2.568 233 E HA -0.067 4.284 4.350 0.003 0.000 0.262 233 E C -0.378 175.754 176.600 -0.780 0.000 0.961 233 E CA 0.010 55.977 56.400 -0.722 0.000 0.945 233 E CB 0.209 29.754 29.700 -0.259 0.000 0.924 233 E HN 0.389 nan 8.360 nan 0.000 0.467 234 L N 3.061 123.924 121.223 -0.601 0.000 2.467 234 L HA 0.079 4.421 4.340 0.003 0.000 0.270 234 L C 0.715 177.132 176.870 -0.755 0.000 1.205 234 L CA 0.522 55.087 54.840 -0.457 0.000 0.828 234 L CB -0.027 41.987 42.059 -0.076 0.000 1.101 234 L HN 0.430 nan 8.230 nan 0.000 0.479 235 H N 1.916 120.762 119.070 -0.374 0.000 2.791 235 H HA 0.246 4.803 4.556 0.002 0.000 0.272 235 H C -2.056 172.719 175.328 -0.922 0.000 1.188 235 H CA -1.898 53.855 56.048 -0.492 0.000 1.436 235 H CB 0.909 30.485 29.762 -0.309 0.000 1.467 235 H HN 0.380 nan 8.280 nan 0.000 0.500 236 P HA -0.005 nan 4.420 nan 0.000 0.285 236 P C 0.483 177.395 177.300 -0.647 0.000 1.521 236 P CA 0.715 62.935 63.100 -1.466 0.000 0.792 236 P CB 0.307 31.474 31.700 -0.889 0.000 1.613 237 D N -1.097 119.022 120.400 -0.469 0.000 2.514 237 D HA 0.027 4.668 4.640 0.003 0.000 0.249 237 D C 1.371 177.608 176.300 -0.105 0.000 1.036 237 D CA 0.386 54.263 54.000 -0.205 0.000 0.911 237 D CB 0.165 40.871 40.800 -0.157 0.000 1.145 237 D HN 0.152 nan 8.370 nan 0.000 0.495 238 K N 0.210 120.541 120.400 -0.115 0.000 2.525 238 K HA -0.025 4.297 4.320 0.003 0.000 0.192 238 K C -0.176 176.562 176.600 0.229 0.000 1.029 238 K CA -0.023 56.288 56.287 0.039 0.000 1.029 238 K CB 0.201 32.733 32.500 0.053 0.000 0.814 238 K HN -0.031 nan 8.250 nan 0.000 0.503 239 W N 2.371 123.687 121.300 0.026 0.000 2.581 239 W HA 0.110 4.771 4.660 0.002 0.000 0.359 239 W C -0.348 176.181 176.519 0.018 0.000 1.167 239 W CA -0.638 56.723 57.345 0.026 0.000 1.517 239 W CB -0.797 28.668 29.460 0.008 0.000 1.519 239 W HN -0.123 nan 8.180 nan 0.000 0.431 240 T N 0.346 115.035 114.554 0.224 0.000 2.895 240 T HA 0.494 4.846 4.350 0.003 0.000 0.283 240 T C -0.209 174.547 174.700 0.094 0.000 1.014 240 T CA -0.852 61.329 62.100 0.135 0.000 1.037 240 T CB 2.235 71.164 68.868 0.101 0.000 1.006 240 T HN -0.059 nan 8.240 nan 0.000 0.468 241 V N 3.624 123.582 119.914 0.073 0.000 2.320 241 V HA 0.275 4.397 4.120 0.003 0.000 0.265 241 V C -0.178 175.947 176.094 0.053 0.000 1.048 241 V CA -0.809 61.514 62.300 0.039 0.000 0.865 241 V CB -0.073 31.780 31.823 0.049 0.000 1.043 241 V HN 0.921 nan 8.190 nan 0.000 0.474 242 Q N 7.007 126.830 119.800 0.038 0.000 2.340 242 Q HA 0.638 4.979 4.340 0.003 0.000 0.259 242 Q C -2.470 173.580 176.000 0.082 0.000 0.964 242 Q CA -1.586 54.254 55.803 0.061 0.000 0.900 242 Q CB 1.541 30.312 28.738 0.055 0.000 1.228 242 Q HN 0.463 nan 8.270 nan 0.000 0.449 243 P HA 0.336 nan 4.420 nan 0.000 0.321 243 P C -0.171 177.240 177.300 0.186 0.000 1.304 243 P CA -0.816 62.402 63.100 0.196 0.000 0.759 243 P CB 0.616 32.465 31.700 0.249 0.000 1.385 244 I N -1.409 119.290 120.570 0.215 0.000 2.775 244 I HA 0.179 4.351 4.170 0.003 0.000 0.290 244 I C -0.138 176.023 176.117 0.074 0.000 1.203 244 I CA -0.224 61.156 61.300 0.132 0.000 1.433 244 I CB -0.224 37.828 38.000 0.086 0.000 1.354 244 I HN 0.035 nan 8.210 nan 0.000 0.579 245 V N 7.659 127.608 119.914 0.058 0.000 2.447 245 V HA 0.376 4.497 4.120 0.003 0.000 0.292 245 V C -0.115 176.003 176.094 0.041 0.000 1.021 245 V CA -0.760 61.565 62.300 0.042 0.000 0.850 245 V CB 1.517 33.368 31.823 0.046 0.000 1.005 245 V HN 0.694 nan 8.190 nan 0.000 0.426 246 L N 10.024 131.271 121.223 0.040 0.000 2.500 246 L HA 0.312 4.654 4.340 0.003 0.000 0.272 246 L C -1.579 175.346 176.870 0.093 0.000 1.149 246 L CA -1.211 53.671 54.840 0.070 0.000 0.897 246 L CB 0.455 42.555 42.059 0.069 0.000 1.178 246 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 -0.778 176.577 177.300 0.091 0.000 1.193 247 P CA 0.009 63.136 63.100 0.045 0.000 0.770 247 P CB 0.850 32.541 31.700 -0.015 0.000 0.836 248 E N 2.129 122.347 120.200 0.031 0.000 2.191 248 E HA 0.276 4.628 4.350 0.003 0.000 0.263 248 E C -0.789 175.770 176.600 -0.069 0.000 0.881 248 E CA -0.815 55.633 56.400 0.081 0.000 0.757 248 E CB 0.821 30.581 29.700 0.100 0.000 1.147 248 E HN 0.236 nan 8.360 nan 0.000 0.414 249 K N 3.179 123.463 120.400 -0.193 0.000 2.400 249 K HA 0.272 4.594 4.320 0.003 0.000 0.246 249 K C -0.054 176.454 176.600 -0.154 0.000 0.995 249 K CA -0.735 55.346 56.287 -0.344 0.000 0.840 249 K CB 1.296 33.331 32.500 -0.774 0.000 1.293 249 K HN 0.465 nan 8.250 nan 0.000 0.445 250 D N 0.706 121.035 120.400 -0.119 0.000 2.075 250 D HA -0.101 4.541 4.640 0.003 0.000 0.196 250 D C 0.905 177.241 176.300 0.059 0.000 0.985 250 D CA 1.497 55.496 54.000 -0.001 0.000 0.834 250 D CB 0.061 40.850 40.800 -0.019 0.000 0.987 250 D HN 0.557 nan 8.370 nan 0.000 0.452 251 S N -1.214 114.463 115.700 -0.040 0.000 2.718 251 S HA 0.548 5.020 4.470 0.003 0.000 0.300 251 S C -1.097 173.461 174.600 -0.069 0.000 1.117 251 S CA -0.842 57.397 58.200 0.064 0.000 1.002 251 S CB 1.501 64.718 63.200 0.028 0.000 1.092 251 S HN 0.232 nan 8.310 nan 0.000 0.542 252 W N -0.103 121.195 121.300 -0.004 0.000 3.138 252 W HA 0.572 5.233 4.660 0.002 0.000 0.331 252 W C -0.147 176.370 176.519 -0.004 0.000 1.166 252 W CA -0.451 56.891 57.345 -0.004 0.000 1.212 252 W CB 1.811 31.268 29.460 -0.005 0.000 1.399 252 W HN 0.986 nan 8.180 nan 0.000 0.514 253 T N -2.187 112.493 114.554 0.210 0.000 2.949 253 T HA 0.455 4.807 4.350 0.003 0.000 0.287 253 T C 0.578 175.361 174.700 0.138 0.000 1.034 253 T CA -0.686 61.490 62.100 0.126 0.000 1.018 253 T CB 1.388 70.291 68.868 0.059 0.000 1.135 253 T HN 0.194 nan 8.240 nan 0.000 0.532 254 V N 1.797 121.763 119.914 0.088 0.000 2.252 254 V HA -0.228 3.894 4.120 0.003 0.000 0.249 254 V C 2.836 178.975 176.094 0.075 0.000 1.056 254 V CA 2.516 64.859 62.300 0.071 0.000 1.022 254 V CB -1.319 30.530 31.823 0.043 0.000 0.641 254 V HN 1.045 nan 8.190 nan 0.000 0.445 255 N N -0.007 118.729 118.700 0.061 0.000 2.037 255 N HA -0.283 4.458 4.740 0.003 0.000 0.196 255 N C 1.503 177.059 175.510 0.076 0.000 1.034 255 N CA 2.098 55.178 53.050 0.051 0.000 0.861 255 N CB -0.106 38.401 38.487 0.032 0.000 1.039 255 N HN 0.548 nan 8.380 nan 0.000 0.427 256 D N 0.747 121.211 120.400 0.107 0.000 2.092 256 D HA -0.145 4.496 4.640 0.003 0.000 0.193 256 D C 2.020 178.486 176.300 0.275 0.000 0.994 256 D CA 0.957 55.060 54.000 0.171 0.000 0.828 256 D CB -0.307 40.602 40.800 0.182 0.000 0.963 256 D HN 0.348 nan 8.370 nan 0.000 0.450 257 I N 0.886 121.619 120.570 0.270 0.000 2.286 257 I HA -0.228 3.944 4.170 0.003 0.000 0.248 257 I C 2.195 178.366 176.117 0.090 0.000 1.115 257 I CA 1.213 62.609 61.300 0.160 0.000 1.392 257 I CB -1.245 36.792 38.000 0.062 0.000 1.065 257 I HN 0.170 nan 8.210 nan 0.000 0.418 258 Q N 1.087 120.933 119.800 0.076 0.000 1.975 258 Q HA -0.224 4.118 4.340 0.003 0.000 0.205 258 Q C 2.307 178.339 176.000 0.052 0.000 0.990 258 Q CA 1.679 57.510 55.803 0.047 0.000 0.845 258 Q CB -0.242 28.519 28.738 0.038 0.000 0.913 258 Q HN 0.468 nan 8.270 nan 0.000 0.420 259 K N 0.436 120.875 120.400 0.064 0.000 2.034 259 K HA -0.230 4.092 4.320 0.003 0.000 0.214 259 K C 2.142 178.786 176.600 0.073 0.000 1.051 259 K CA 1.404 57.726 56.287 0.058 0.000 0.931 259 K CB -0.401 32.135 32.500 0.059 0.000 0.715 259 K HN 0.065 nan 8.250 nan 0.000 0.446 260 L N 1.073 122.368 121.223 0.120 0.000 1.990 260 L HA -0.224 4.118 4.340 0.003 0.000 0.213 260 L C 2.065 178.969 176.870 0.057 0.000 1.072 260 L CA 1.620 56.532 54.840 0.121 0.000 0.755 260 L CB -0.464 41.699 42.059 0.175 0.000 0.889 260 L HN -0.037 nan 8.230 nan 0.000 0.432 261 V N 0.190 120.125 119.914 0.035 0.000 2.568 261 V HA -0.247 3.874 4.120 0.003 0.000 0.253 261 V C 2.506 178.617 176.094 0.027 0.000 1.072 261 V CA 1.529 63.837 62.300 0.013 0.000 1.084 261 V CB -1.809 30.015 31.823 0.002 0.000 0.676 261 V HN 0.683 nan 8.190 nan 0.000 0.469 262 G N 0.016 108.838 108.800 0.036 0.000 2.604 262 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 262 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 262 G C 1.582 176.521 174.900 0.064 0.000 1.265 262 G CA 0.984 46.107 45.100 0.037 0.000 0.804 262 G HN 0.428 nan 8.290 nan 0.000 0.579 263 K N -0.058 120.373 120.400 0.052 0.000 2.015 263 K HA -0.115 4.207 4.320 0.003 0.000 0.216 263 K C 2.629 179.287 176.600 0.096 0.000 1.052 263 K CA 1.540 57.870 56.287 0.072 0.000 0.937 263 K CB -0.566 31.963 32.500 0.048 0.000 0.719 263 K HN 0.258 nan 8.250 nan 0.000 0.446 264 L N 0.957 122.210 121.223 0.049 0.000 2.051 264 L HA -0.299 4.043 4.340 0.003 0.000 0.214 264 L C 2.368 179.252 176.870 0.023 0.000 1.076 264 L CA 1.534 56.385 54.840 0.018 0.000 0.758 264 L CB -0.662 41.391 42.059 -0.009 0.000 0.890 264 L HN 0.334 nan 8.230 nan 0.000 0.433 265 N N -0.691 118.032 118.700 0.037 0.000 2.084 265 N HA -0.241 4.501 4.740 0.003 0.000 0.190 265 N C 1.663 177.180 175.510 0.012 0.000 1.030 265 N CA 1.396 54.453 53.050 0.012 0.000 0.849 265 N CB -0.325 38.174 38.487 0.019 0.000 1.012 265 N HN 0.263 nan 8.380 nan 0.000 0.423 266 W N 1.141 122.373 121.300 -0.113 0.000 2.358 266 W HA 0.006 4.667 4.660 0.002 0.000 0.303 266 W C 2.433 178.867 176.519 -0.142 0.000 1.208 266 W CA 2.201 59.461 57.345 -0.142 0.000 1.274 266 W CB -0.692 28.694 29.460 -0.124 0.000 1.138 266 W HN 0.214 nan 8.180 nan 0.000 0.515 267 A N -0.110 122.810 122.820 0.167 0.000 1.908 267 A HA -0.276 4.045 4.320 0.003 0.000 0.218 267 A C 2.042 179.644 177.584 0.029 0.000 1.181 267 A CA 2.652 54.767 52.037 0.130 0.000 0.627 267 A CB -1.592 17.464 19.000 0.093 0.000 0.818 267 A HN 0.321 nan 8.150 nan 0.000 0.445 268 S N -0.318 115.351 115.700 -0.051 0.000 2.484 268 S HA -0.296 4.176 4.470 0.003 0.000 0.250 268 S C 1.708 176.180 174.600 -0.213 0.000 0.995 268 S CA 1.670 59.813 58.200 -0.095 0.000 0.967 268 S CB -0.584 62.552 63.200 -0.107 0.000 0.752 268 S HN 0.738 nan 8.310 nan 0.000 0.517 269 Q N -0.014 119.546 119.800 -0.399 0.000 2.096 269 Q HA 0.093 4.435 4.340 0.003 0.000 0.197 269 Q C 2.019 177.665 176.000 -0.591 0.000 0.964 269 Q CA 1.044 56.388 55.803 -0.766 0.000 0.838 269 Q CB -0.148 27.656 28.738 -1.556 0.000 0.906 269 Q HN 0.505 nan 8.270 nan 0.000 0.444 270 I N -0.036 120.337 120.570 -0.328 0.000 2.130 270 I HA -0.147 4.025 4.170 0.003 0.000 0.234 270 I C 0.586 176.556 176.117 -0.245 0.000 1.067 270 I CA 1.232 62.401 61.300 -0.218 0.000 1.339 270 I CB -0.849 37.056 38.000 -0.158 0.000 1.073 270 I HN 0.051 nan 8.210 nan 0.000 0.405 271 Y N 2.024 122.249 120.300 -0.125 0.000 2.320 271 Y HA 0.312 4.864 4.550 0.003 0.000 0.334 271 Y C -1.516 174.307 175.900 -0.129 0.000 1.055 271 Y CA -3.089 54.933 58.100 -0.129 0.000 1.143 271 Y CB -0.307 38.095 38.460 -0.098 0.000 1.193 271 Y HN 0.098 nan 8.280 nan 0.000 0.477 272 P HA 0.037 nan 4.420 nan 0.000 0.249 272 P C 1.138 178.435 177.300 -0.004 0.000 1.229 272 P CA 0.766 63.855 63.100 -0.018 0.000 0.788 272 P CB 0.361 32.042 31.700 -0.033 0.000 1.072 273 G N 0.668 109.481 108.800 0.022 0.000 2.448 273 G HA2 -0.077 3.885 3.960 0.003 0.000 0.218 273 G HA3 -0.077 3.885 3.960 0.003 0.000 0.218 273 G C 0.660 175.545 174.900 -0.025 0.000 1.135 273 G CA 0.007 45.109 45.100 0.003 0.000 0.784 273 G HN 0.163 nan 8.290 nan 0.000 0.543 274 I N 0.997 121.545 120.570 -0.037 0.000 2.821 274 I HA 0.132 4.304 4.170 0.003 0.000 0.294 274 I C 0.150 176.238 176.117 -0.049 0.000 1.210 274 I CA 0.415 61.680 61.300 -0.058 0.000 1.430 274 I CB 0.819 38.781 38.000 -0.062 0.000 1.356 274 I HN -0.125 nan 8.210 nan 0.000 0.563 275 K N 4.143 124.512 120.400 -0.051 0.000 2.316 275 K HA 0.540 4.862 4.320 0.003 0.000 0.251 275 K C 0.082 176.651 176.600 -0.051 0.000 0.934 275 K CA -0.550 55.708 56.287 -0.047 0.000 0.802 275 K CB 2.136 34.611 32.500 -0.042 0.000 1.171 275 K HN 0.267 nan 8.250 nan 0.000 0.426 276 V N 3.878 123.763 119.914 -0.048 0.000 3.380 276 V HA 0.123 4.244 4.120 0.003 0.000 0.307 276 V C 1.646 177.711 176.094 -0.049 0.000 1.434 276 V CA 0.322 62.593 62.300 -0.049 0.000 1.075 276 V CB -0.181 31.618 31.823 -0.041 0.000 0.954 276 V HN 0.742 nan 8.190 nan 0.000 0.444 277 R N -0.148 120.324 120.500 -0.046 0.000 2.070 277 R HA -0.163 4.179 4.340 0.003 0.000 0.233 277 R C 1.985 178.258 176.300 -0.046 0.000 1.137 277 R CA 2.074 58.150 56.100 -0.041 0.000 0.945 277 R CB -0.148 30.130 30.300 -0.037 0.000 0.845 277 R HN 0.472 nan 8.270 nan 0.000 0.430 278 Q N 0.663 120.431 119.800 -0.053 0.000 2.083 278 Q HA -0.070 4.272 4.340 0.003 0.000 0.198 278 Q C 2.384 178.341 176.000 -0.072 0.000 0.969 278 Q CA 1.169 56.937 55.803 -0.059 0.000 0.838 278 Q CB -0.228 28.472 28.738 -0.064 0.000 0.900 278 Q HN 0.421 nan 8.270 nan 0.000 0.436 279 L N 0.497 121.669 121.223 -0.085 0.000 2.042 279 L HA -0.197 4.145 4.340 0.003 0.000 0.210 279 L C 2.456 179.281 176.870 -0.075 0.000 1.076 279 L CA 1.073 55.850 54.840 -0.104 0.000 0.749 279 L CB -0.447 41.542 42.059 -0.116 0.000 0.893 279 L HN 0.121 nan 8.230 nan 0.000 0.432 280 S N -0.334 115.332 115.700 -0.056 0.000 2.387 280 S HA -0.243 4.229 4.470 0.003 0.000 0.230 280 S C 1.907 176.485 174.600 -0.037 0.000 1.035 280 S CA 1.390 59.566 58.200 -0.040 0.000 1.014 280 S CB -0.199 62.980 63.200 -0.034 0.000 0.836 280 S HN 0.342 nan 8.310 nan 0.000 0.466 281 K N 0.786 121.161 120.400 -0.041 0.000 2.152 281 K HA -0.044 4.278 4.320 0.003 0.000 0.206 281 K C 1.863 178.442 176.600 -0.035 0.000 1.048 281 K CA 0.914 57.180 56.287 -0.035 0.000 0.933 281 K CB -0.382 32.096 32.500 -0.037 0.000 0.721 281 K HN 0.358 nan 8.250 nan 0.000 0.447 282 L N 0.511 121.707 121.223 -0.045 0.000 2.127 282 L HA -0.177 4.164 4.340 0.003 0.000 0.211 282 L C 1.665 178.521 176.870 -0.024 0.000 1.089 282 L CA 1.047 55.861 54.840 -0.043 0.000 0.757 282 L CB -0.321 41.698 42.059 -0.067 0.000 0.899 282 L HN 0.193 nan 8.230 nan 0.000 0.434 283 L N -0.555 120.656 121.223 -0.020 0.000 2.728 283 L HA 0.135 4.476 4.340 0.003 0.000 0.235 283 L C 0.780 177.645 176.870 -0.009 0.000 1.197 283 L CA -0.368 54.467 54.840 -0.008 0.000 0.992 283 L CB -0.186 41.870 42.059 -0.005 0.000 1.263 283 L HN 0.064 nan 8.230 nan 0.000 0.484 284 R N 2.603 123.095 120.500 -0.013 0.000 2.630 284 R HA 0.277 4.619 4.340 0.003 0.000 0.286 284 R C 0.125 176.421 176.300 -0.008 0.000 1.391 284 R CA 0.481 56.574 56.100 -0.012 0.000 1.027 284 R CB -0.751 29.540 30.300 -0.015 0.000 1.099 284 R HN 0.416 nan 8.270 nan 0.000 0.525 285 G N 0.951 109.748 108.800 -0.005 0.000 2.627 285 G HA2 -0.224 3.738 3.960 0.003 0.000 0.680 285 G HA3 -0.224 3.738 3.960 0.003 0.000 0.680 285 G C -0.423 174.477 174.900 -0.000 0.000 1.341 285 G CA -0.429 44.669 45.100 -0.003 0.000 0.835 285 G HN 0.352 nan 8.290 nan 0.000 0.643 286 T N 1.028 115.582 114.554 0.001 0.000 2.775 286 T HA 0.508 4.860 4.350 0.003 0.000 0.281 286 T C 0.562 175.264 174.700 0.004 0.000 0.908 286 T CA 0.515 62.617 62.100 0.003 0.000 1.123 286 T CB -0.334 68.536 68.868 0.002 0.000 0.879 286 T HN 0.627 nan 8.240 nan 0.000 0.547 287 K N 2.863 123.267 120.400 0.007 0.000 2.316 287 K HA 0.789 5.111 4.320 0.003 0.000 0.234 287 K C 0.107 176.713 176.600 0.011 0.000 1.054 287 K CA -1.259 55.033 56.287 0.009 0.000 0.879 287 K CB 1.508 34.015 32.500 0.011 0.000 1.252 287 K HN 0.607 nan 8.250 nan 0.000 0.471 288 A N 0.627 123.454 122.820 0.012 0.000 2.313 288 A HA 0.182 4.504 4.320 0.003 0.000 0.261 288 A C 0.765 178.358 177.584 0.016 0.000 1.090 288 A CA -0.232 51.812 52.037 0.012 0.000 0.807 288 A CB 0.131 19.137 19.000 0.011 0.000 1.055 288 A HN 0.574 nan 8.150 nan 0.000 0.492 289 L N 0.830 122.063 121.223 0.015 0.000 2.068 289 L HA -0.067 4.275 4.340 0.003 0.000 0.204 289 L C 2.955 179.838 176.870 0.021 0.000 1.076 289 L CA 2.881 57.733 54.840 0.019 0.000 0.753 289 L CB -1.091 40.977 42.059 0.016 0.000 0.910 289 L HN 0.956 nan 8.230 nan 0.000 0.439 290 T N -3.056 111.508 114.554 0.016 0.000 2.962 290 T HA -0.156 4.196 4.350 0.003 0.000 0.270 290 T C 0.958 175.669 174.700 0.019 0.000 1.088 290 T CA -0.004 62.104 62.100 0.014 0.000 1.127 290 T CB -0.541 68.332 68.868 0.008 0.000 0.883 290 T HN 0.339 nan 8.240 nan 0.000 0.493 291 E N 1.492 121.705 120.200 0.021 0.000 2.529 291 E HA 0.120 4.471 4.350 0.003 0.000 0.259 291 E C -0.635 175.987 176.600 0.036 0.000 0.966 291 E CA -0.317 56.097 56.400 0.024 0.000 0.937 291 E CB 0.517 30.229 29.700 0.021 0.000 0.923 291 E HN 0.204 nan 8.360 nan 0.000 0.468 292 V N 5.929 125.865 119.914 0.037 0.000 2.649 292 V HA 0.203 4.325 4.120 0.003 0.000 0.292 292 V C 0.387 176.516 176.094 0.059 0.000 1.055 292 V CA -0.278 62.054 62.300 0.054 0.000 1.023 292 V CB 1.082 32.933 31.823 0.047 0.000 0.992 292 V HN 0.535 nan 8.190 nan 0.000 0.480 293 I N 5.324 125.946 120.570 0.088 0.000 2.582 293 I HA 0.467 4.639 4.170 0.003 0.000 0.292 293 I C -2.589 173.578 176.117 0.084 0.000 1.066 293 I CA -2.253 59.088 61.300 0.070 0.000 1.053 293 I CB 2.505 40.540 38.000 0.057 0.000 1.241 293 I HN 0.473 nan 8.210 nan 0.000 0.421 294 P HA 0.352 nan 4.420 nan 0.000 0.296 294 P C -0.897 176.390 177.300 -0.021 0.000 1.306 294 P CA -0.671 62.450 63.100 0.035 0.000 0.818 294 P CB 1.564 33.279 31.700 0.025 0.000 0.969 295 L N 3.666 124.851 121.223 -0.063 0.000 2.410 295 L HA 0.204 4.545 4.340 0.003 0.000 0.273 295 L C 1.781 178.596 176.870 -0.092 0.000 1.144 295 L CA 0.659 55.410 54.840 -0.150 0.000 0.863 295 L CB -0.120 41.767 42.059 -0.287 0.000 1.140 295 L HN 0.500 nan 8.230 nan 0.000 0.463 296 T N -0.997 113.503 114.554 -0.089 0.000 2.732 296 T HA 0.137 4.489 4.350 0.003 0.000 0.287 296 T C 1.071 175.734 174.700 -0.062 0.000 0.993 296 T CA -0.134 61.929 62.100 -0.061 0.000 0.966 296 T CB 0.592 69.427 68.868 -0.054 0.000 1.047 296 T HN 0.703 nan 8.240 nan 0.000 0.527 297 E N 0.271 120.444 120.200 -0.044 0.000 2.017 297 E HA -0.193 4.158 4.350 0.003 0.000 0.193 297 E C 2.046 178.618 176.600 -0.047 0.000 0.997 297 E CA 1.575 57.952 56.400 -0.039 0.000 0.804 297 E CB -0.150 29.533 29.700 -0.028 0.000 0.757 297 E HN 0.817 nan 8.360 nan 0.000 0.448 298 E N -0.133 120.039 120.200 -0.047 0.000 2.268 298 E HA -0.145 4.207 4.350 0.003 0.000 0.195 298 E C 1.848 178.408 176.600 -0.067 0.000 0.995 298 E CA 0.548 56.919 56.400 -0.049 0.000 0.836 298 E CB 0.012 29.686 29.700 -0.043 0.000 0.763 298 E HN 0.345 nan 8.360 nan 0.000 0.491 299 A N 1.712 124.482 122.820 -0.084 0.000 1.854 299 A HA -0.160 4.162 4.320 0.003 0.000 0.214 299 A C 2.051 179.553 177.584 -0.137 0.000 1.192 299 A CA 0.860 52.825 52.037 -0.119 0.000 0.611 299 A CB -0.200 18.714 19.000 -0.143 0.000 0.832 299 A HN 0.025 nan 8.150 nan 0.000 0.442 300 E N -0.372 119.753 120.200 -0.126 0.000 2.097 300 E HA -0.215 4.137 4.350 0.003 0.000 0.196 300 E C 1.964 178.514 176.600 -0.083 0.000 1.000 300 E CA 1.374 57.705 56.400 -0.115 0.000 0.804 300 E CB -0.459 29.194 29.700 -0.078 0.000 0.740 300 E HN 0.477 nan 8.360 nan 0.000 0.454 301 L N 1.601 122.785 121.223 -0.066 0.000 1.943 301 L HA -0.209 4.133 4.340 0.003 0.000 0.215 301 L C 2.422 179.258 176.870 -0.057 0.000 1.074 301 L CA 2.305 57.115 54.840 -0.050 0.000 0.759 301 L CB -0.767 41.268 42.059 -0.041 0.000 0.888 301 L HN 0.097 nan 8.230 nan 0.000 0.433 302 E N -0.528 119.632 120.200 -0.066 0.000 2.086 302 E HA -0.329 4.023 4.350 0.003 0.000 0.205 302 E C 2.304 178.857 176.600 -0.078 0.000 1.027 302 E CA 2.338 58.697 56.400 -0.069 0.000 0.830 302 E CB -0.481 29.174 29.700 -0.076 0.000 0.751 302 E HN 0.571 nan 8.360 nan 0.000 0.456 303 L N 0.327 121.488 121.223 -0.103 0.000 1.956 303 L HA -0.261 4.081 4.340 0.003 0.000 0.216 303 L C 2.516 179.345 176.870 -0.067 0.000 1.073 303 L CA 2.182 56.957 54.840 -0.108 0.000 0.762 303 L CB -0.524 41.436 42.059 -0.165 0.000 0.889 303 L HN 0.266 nan 8.230 nan 0.000 0.433 304 A N -0.870 121.918 122.820 -0.053 0.000 1.978 304 A HA -0.302 4.020 4.320 0.003 0.000 0.220 304 A C 2.162 179.726 177.584 -0.033 0.000 1.170 304 A CA 1.969 53.988 52.037 -0.030 0.000 0.636 304 A CB -0.758 18.230 19.000 -0.020 0.000 0.810 304 A HN 0.702 nan 8.150 nan 0.000 0.448 305 E N -0.085 120.090 120.200 -0.041 0.000 2.038 305 E HA -0.229 4.123 4.350 0.003 0.000 0.195 305 E C 1.867 178.437 176.600 -0.049 0.000 1.000 305 E CA 1.387 57.764 56.400 -0.038 0.000 0.803 305 E CB -0.131 29.546 29.700 -0.039 0.000 0.750 305 E HN 0.608 nan 8.360 nan 0.000 0.448 306 N N 0.575 119.237 118.700 -0.062 0.000 2.039 306 N HA -0.193 4.549 4.740 0.003 0.000 0.193 306 N C 1.866 177.319 175.510 -0.095 0.000 1.044 306 N CA 0.988 53.987 53.050 -0.084 0.000 0.847 306 N CB -0.483 37.953 38.487 -0.084 0.000 1.030 306 N HN 0.137 nan 8.380 nan 0.000 0.422 307 R N 1.145 121.606 120.500 -0.065 0.000 2.204 307 R HA -0.148 4.194 4.340 0.003 0.000 0.253 307 R C 1.572 177.840 176.300 -0.054 0.000 1.172 307 R CA 1.206 57.276 56.100 -0.050 0.000 0.994 307 R CB 0.128 30.420 30.300 -0.014 0.000 0.874 307 R HN 0.301 nan 8.270 nan 0.000 0.462 308 E N 0.265 120.436 120.200 -0.048 0.000 2.046 308 E HA -0.154 4.197 4.350 0.003 0.000 0.190 308 E C 2.064 178.635 176.600 -0.048 0.000 0.982 308 E CA 0.819 57.200 56.400 -0.031 0.000 0.800 308 E CB -0.100 29.590 29.700 -0.017 0.000 0.756 308 E HN 0.315 nan 8.360 nan 0.000 0.449 309 I N 1.518 122.037 120.570 -0.085 0.000 2.248 309 I HA -0.272 3.900 4.170 0.003 0.000 0.248 309 I C 2.344 178.317 176.117 -0.240 0.000 1.107 309 I CA 1.124 62.352 61.300 -0.120 0.000 1.373 309 I CB -1.177 36.724 38.000 -0.164 0.000 1.055 309 I HN 0.121 nan 8.210 nan 0.000 0.418 310 L N 0.207 121.226 121.223 -0.340 0.000 2.642 310 L HA -0.145 4.196 4.340 0.003 0.000 0.236 310 L C 2.248 179.079 176.870 -0.064 0.000 1.169 310 L CA 0.625 55.223 54.840 -0.403 0.000 0.851 310 L CB -0.584 41.316 42.059 -0.266 0.000 0.968 310 L HN 0.259 nan 8.230 nan 0.000 0.453 311 K N 0.273 120.673 120.400 0.001 0.000 2.190 311 K HA 0.029 4.351 4.320 0.003 0.000 0.202 311 K C 0.820 177.502 176.600 0.138 0.000 1.045 311 K CA 0.305 56.635 56.287 0.072 0.000 0.976 311 K CB 0.054 32.583 32.500 0.047 0.000 0.849 311 K HN 0.026 nan 8.250 nan 0.000 0.468 312 E N 3.161 123.455 120.200 0.157 0.000 2.166 312 E HA 0.124 4.475 4.350 0.003 0.000 0.279 312 E C -2.519 174.251 176.600 0.284 0.000 1.095 312 E CA -2.592 53.931 56.400 0.205 0.000 0.888 312 E CB 0.622 30.448 29.700 0.210 0.000 1.041 312 E HN -0.103 nan 8.360 nan 0.000 0.414 313 P HA -0.076 nan 4.420 nan 0.000 0.268 313 P C -0.189 177.137 177.300 0.044 0.000 1.208 313 P CA -0.298 62.886 63.100 0.140 0.000 0.777 313 P CB 0.594 32.362 31.700 0.113 0.000 0.875 314 V N 2.996 122.784 119.914 -0.210 0.000 3.803 314 V HA -0.076 4.046 4.120 0.003 0.000 0.300 314 V C -0.162 175.889 176.094 -0.071 0.000 1.111 314 V CA 0.474 62.561 62.300 -0.356 0.000 1.189 314 V CB -0.133 31.459 31.823 -0.384 0.000 1.118 314 V HN 0.552 nan 8.190 nan 0.000 0.486 315 H N 1.192 120.249 119.070 -0.020 0.000 2.547 315 H HA 0.625 5.183 4.556 0.003 0.000 0.342 315 H C 0.577 175.919 175.328 0.023 0.000 1.048 315 H CA -0.412 55.650 56.048 0.023 0.000 1.204 315 H CB 1.611 31.399 29.762 0.043 0.000 1.493 315 H HN 1.041 nan 8.280 nan 0.000 0.511 316 G N 1.820 110.724 108.800 0.173 0.000 2.164 316 G HA2 -0.263 3.699 3.960 0.003 0.000 0.154 316 G HA3 -0.263 3.699 3.960 0.003 0.000 0.154 316 G C 0.198 174.878 174.900 -0.367 0.000 1.014 316 G CA -0.005 45.159 45.100 0.106 0.000 0.683 316 G HN 0.691 nan 8.290 nan 0.000 0.500 317 V N 0.058 119.880 119.914 -0.154 0.000 2.071 317 V HA 0.656 4.778 4.120 0.003 0.000 0.254 317 V C 0.099 176.144 176.094 -0.081 0.000 1.456 317 V CA -1.025 61.158 62.300 -0.195 0.000 1.383 317 V CB -1.685 30.114 31.823 -0.039 0.000 1.433 317 V HN 0.759 nan 8.190 nan 0.000 0.499 318 Y N 1.579 121.928 120.300 0.081 0.000 2.342 318 Y HA 0.684 5.235 4.550 0.002 0.000 0.338 318 Y C -0.213 175.742 175.900 0.091 0.000 0.965 318 Y CA -2.863 55.294 58.100 0.094 0.000 1.159 318 Y CB 0.150 38.639 38.460 0.050 0.000 1.157 318 Y HN 0.431 nan 8.280 nan 0.000 0.486 319 Y N 3.356 123.750 120.300 0.158 0.000 2.702 319 Y HA 0.227 4.777 4.550 0.000 0.000 0.336 319 Y C -0.502 175.461 175.900 0.105 0.000 1.235 319 Y CA -0.030 58.104 58.100 0.057 0.000 1.492 319 Y CB 0.613 39.156 38.460 0.138 0.000 1.308 319 Y HN 0.823 nan 8.280 nan 0.000 0.589 320 D N 8.401 128.231 120.400 -0.950 0.000 2.421 320 D HA 0.284 4.926 4.640 0.003 0.000 0.254 320 D C -2.092 173.632 176.300 -0.960 0.000 1.238 320 D CA -2.383 51.179 54.000 -0.730 0.000 0.919 320 D CB 1.555 42.222 40.800 -0.222 0.000 1.152 320 D HN 0.347 nan 8.370 nan 0.000 0.552 321 P HA -0.205 nan 4.420 nan 0.000 0.219 321 P C 1.002 178.219 177.300 -0.139 0.000 1.144 321 P CA 0.890 63.793 63.100 -0.327 0.000 0.806 321 P CB 0.121 31.775 31.700 -0.077 0.000 0.771 322 S N -2.055 113.548 115.700 -0.163 0.000 2.607 322 S HA 0.050 4.522 4.470 0.003 0.000 0.224 322 S C 0.692 175.246 174.600 -0.077 0.000 0.969 322 S CA -0.075 58.071 58.200 -0.090 0.000 0.927 322 S CB -0.617 62.537 63.200 -0.078 0.000 0.772 322 S HN 0.174 nan 8.310 nan 0.000 0.533 323 K N 0.528 120.870 120.400 -0.097 0.000 2.395 323 K HA 0.478 4.799 4.320 0.003 0.000 0.247 323 K C -1.304 175.265 176.600 -0.052 0.000 0.973 323 K CA -0.982 55.261 56.287 -0.073 0.000 0.828 323 K CB 0.921 33.368 32.500 -0.088 0.000 1.272 323 K HN -0.002 nan 8.250 nan 0.000 0.439 324 D N 0.632 120.996 120.400 -0.059 0.000 2.384 324 D HA 0.196 4.837 4.640 0.003 0.000 0.244 324 D C -0.811 175.407 176.300 -0.135 0.000 1.251 324 D CA -0.114 53.843 54.000 -0.071 0.000 0.961 324 D CB 0.499 41.255 40.800 -0.074 0.000 1.116 324 D HN 0.060 nan 8.370 nan 0.000 0.484 325 L N 1.329 122.441 121.223 -0.186 0.000 2.349 325 L HA 0.346 4.687 4.340 0.003 0.000 0.278 325 L C -1.123 175.516 176.870 -0.385 0.000 0.996 325 L CA -0.462 54.185 54.840 -0.321 0.000 0.825 325 L CB 1.188 43.036 42.059 -0.352 0.000 1.243 325 L HN 0.200 nan 8.230 nan 0.000 0.412 326 I N 4.137 124.373 120.570 -0.557 0.000 2.336 326 I HA 0.599 4.771 4.170 0.003 0.000 0.292 326 I C 0.202 175.860 176.117 -0.765 0.000 0.991 326 I CA -0.553 60.336 61.300 -0.686 0.000 1.227 326 I CB 1.351 38.774 38.000 -0.962 0.000 1.366 326 I HN 0.660 nan 8.210 nan 0.000 0.466 327 A N 6.472 128.908 122.820 -0.641 0.000 2.331 327 A HA 0.687 5.009 4.320 0.003 0.000 0.320 327 A C -0.326 177.050 177.584 -0.347 0.000 1.138 327 A CA -0.591 51.088 52.037 -0.596 0.000 0.790 327 A CB 1.176 19.518 19.000 -1.097 0.000 1.206 327 A HN 0.746 nan 8.150 nan 0.000 0.470 328 E N 1.901 122.029 120.200 -0.120 0.000 2.199 328 E HA 0.497 4.849 4.350 0.003 0.000 0.269 328 E C -1.095 175.542 176.600 0.062 0.000 0.899 328 E CA -0.709 55.702 56.400 0.018 0.000 0.772 328 E CB 1.951 31.733 29.700 0.138 0.000 1.155 328 E HN 0.513 nan 8.360 nan 0.000 0.408 329 I N 2.225 122.852 120.570 0.096 0.000 2.474 329 I HA 0.304 4.476 4.170 0.003 0.000 0.294 329 I C -0.398 175.792 176.117 0.121 0.000 1.005 329 I CA -0.927 60.470 61.300 0.162 0.000 1.113 329 I CB 1.431 39.569 38.000 0.229 0.000 1.289 329 I HN 0.459 nan 8.210 nan 0.000 0.436 330 Q N 3.709 123.552 119.800 0.072 0.000 2.333 330 Q HA 0.366 4.708 4.340 0.003 0.000 0.267 330 Q C -0.418 175.528 176.000 -0.090 0.000 1.012 330 Q CA -0.518 55.241 55.803 -0.074 0.000 0.824 330 Q CB 2.449 31.021 28.738 -0.276 0.000 1.290 330 Q HN 0.381 nan 8.270 nan 0.000 0.449 331 K N 2.292 122.562 120.400 -0.216 0.000 2.284 331 K HA 0.098 4.420 4.320 0.003 0.000 0.287 331 K C 0.024 176.350 176.600 -0.457 0.000 1.081 331 K CA -0.059 55.870 56.287 -0.598 0.000 0.910 331 K CB 0.657 32.832 32.500 -0.541 0.000 1.088 331 K HN 0.517 nan 8.250 nan 0.000 0.478 332 Q N 2.555 122.054 119.800 -0.502 0.000 2.356 332 Q HA 0.123 4.465 4.340 0.003 0.000 0.205 332 Q C 0.652 176.484 176.000 -0.279 0.000 0.901 332 Q CA 0.563 56.187 55.803 -0.298 0.000 0.938 332 Q CB 0.705 29.328 28.738 -0.192 0.000 1.081 332 Q HN 1.012 nan 8.270 nan 0.000 0.517 333 G N 1.516 110.072 108.800 -0.406 0.000 2.888 333 G HA2 -0.341 3.620 3.960 0.003 0.000 0.441 333 G HA3 -0.341 3.620 3.960 0.003 0.000 0.441 333 G C -0.179 174.626 174.900 -0.158 0.000 1.461 333 G CA 0.102 45.048 45.100 -0.257 0.000 0.897 333 G HN 0.304 nan 8.290 nan 0.000 0.547 334 Q N -1.739 118.014 119.800 -0.079 0.000 2.424 334 Q HA -0.198 4.143 4.340 0.003 0.000 0.234 334 Q C 1.756 177.762 176.000 0.010 0.000 0.748 334 Q CA 2.262 58.048 55.803 -0.028 0.000 1.286 334 Q CB -1.696 27.023 28.738 -0.031 0.000 1.494 334 Q HN 2.910 nan 8.270 nan 0.000 0.683 335 G N 0.099 108.913 108.800 0.025 0.000 2.179 335 G HA2 -0.360 3.602 3.960 0.003 0.000 0.260 335 G HA3 -0.360 3.602 3.960 0.003 0.000 0.260 335 G C -0.124 174.922 174.900 0.244 0.000 0.977 335 G CA 0.672 45.880 45.100 0.179 0.000 0.641 335 G HN 0.374 nan 8.290 nan 0.000 0.533 336 Q N -0.591 119.234 119.800 0.042 0.000 2.235 336 Q HA 0.651 4.993 4.340 0.003 0.000 0.250 336 Q C -0.611 175.359 176.000 -0.050 0.000 0.909 336 Q CA -0.599 55.260 55.803 0.094 0.000 0.910 336 Q CB 0.606 29.350 28.738 0.010 0.000 1.223 336 Q HN 0.345 nan 8.270 nan 0.000 0.432 337 W N 0.902 122.285 121.300 0.138 0.000 3.029 337 W HA 0.659 5.321 4.660 0.003 0.000 0.339 337 W C -0.862 175.739 176.519 0.137 0.000 1.198 337 W CA -0.525 56.907 57.345 0.144 0.000 1.148 337 W CB 1.883 31.470 29.460 0.212 0.000 1.451 337 W HN 0.717 nan 8.180 nan 0.000 0.564 338 T N -0.657 114.082 114.554 0.308 0.000 2.900 338 T HA 0.785 5.137 4.350 0.003 0.000 0.303 338 T C -1.463 173.334 174.700 0.162 0.000 1.142 338 T CA -0.748 61.446 62.100 0.156 0.000 1.007 338 T CB 1.951 70.778 68.868 -0.069 0.000 1.156 338 T HN 0.651 nan 8.240 nan 0.000 0.490 339 Y N -0.489 119.737 120.300 -0.124 0.000 2.625 339 Y HA 0.859 5.410 4.550 0.002 0.000 0.338 339 Y C -1.593 174.180 175.900 -0.212 0.000 1.123 339 Y CA -1.367 56.641 58.100 -0.153 0.000 1.046 339 Y CB 1.321 39.732 38.460 -0.081 0.000 1.299 339 Y HN 0.716 nan 8.280 nan 0.000 0.464 340 Q N 1.752 121.483 119.800 -0.116 0.000 2.345 340 Q HA 0.724 5.065 4.340 0.003 0.000 0.275 340 Q C -1.608 174.407 176.000 0.025 0.000 1.063 340 Q CA -0.565 55.162 55.803 -0.126 0.000 0.819 340 Q CB 3.352 32.048 28.738 -0.070 0.000 1.356 340 Q HN 0.748 nan 8.270 nan 0.000 0.418 341 I N 2.932 123.509 120.570 0.011 0.000 2.466 341 I HA 0.604 4.776 4.170 0.003 0.000 0.289 341 I C -1.127 174.943 176.117 -0.079 0.000 1.026 341 I CA -1.030 60.200 61.300 -0.116 0.000 1.078 341 I CB 0.893 38.843 38.000 -0.083 0.000 1.249 341 I HN 0.680 nan 8.210 nan 0.000 0.429 342 Y N 3.076 123.256 120.300 -0.200 0.000 2.728 342 Y HA 0.518 5.070 4.550 0.002 0.000 0.330 342 Y C -0.171 175.595 175.900 -0.224 0.000 1.234 342 Y CA -0.864 57.116 58.100 -0.200 0.000 1.070 342 Y CB 1.146 39.522 38.460 -0.140 0.000 1.300 342 Y HN 0.416 nan 8.280 nan 0.000 0.467 343 Q N -0.557 119.268 119.800 0.041 0.000 2.404 343 Q HA 0.277 4.619 4.340 0.003 0.000 0.262 343 Q C -0.731 175.317 176.000 0.080 0.000 0.846 343 Q CA 0.181 55.959 55.803 -0.043 0.000 0.978 343 Q CB 1.255 29.927 28.738 -0.110 0.000 1.156 343 Q HN 0.594 nan 8.270 nan 0.000 0.548 344 E N 1.497 121.757 120.200 0.099 0.000 2.293 344 E HA 0.312 4.664 4.350 0.003 0.000 0.270 344 E C -2.648 173.857 176.600 -0.158 0.000 0.879 344 E CA -2.263 54.132 56.400 -0.007 0.000 0.756 344 E CB 1.965 31.626 29.700 -0.065 0.000 1.208 344 E HN -0.042 nan 8.360 nan 0.000 0.428 345 P HA -0.055 nan 4.420 nan 0.000 0.262 345 P C -0.164 176.741 177.300 -0.658 0.000 1.182 345 P CA 0.260 62.870 63.100 -0.816 0.000 0.761 345 P CB 0.155 31.338 31.700 -0.861 0.000 0.795 346 F N 0.044 119.778 119.950 -0.359 0.000 2.748 346 F HA -0.187 4.342 4.527 0.002 0.000 0.370 346 F C 0.781 176.457 175.800 -0.205 0.000 0.620 346 F CA 0.844 58.697 58.000 -0.245 0.000 1.233 346 F CB -2.001 36.856 39.000 -0.238 0.000 1.708 346 F HN 0.358 nan 8.300 nan 0.000 0.298 347 K N 1.615 121.964 120.400 -0.085 0.000 2.847 347 K HA 0.267 4.588 4.320 0.003 0.000 0.213 347 K C 0.109 176.687 176.600 -0.037 0.000 1.174 347 K CA -0.236 56.001 56.287 -0.083 0.000 1.095 347 K CB -0.026 32.400 32.500 -0.123 0.000 1.581 347 K HN 0.178 nan 8.250 nan 0.000 0.514 348 N N 1.454 120.153 118.700 -0.001 0.000 2.407 348 N HA -0.008 4.734 4.740 0.003 0.000 0.250 348 N C 0.975 176.508 175.510 0.039 0.000 1.236 348 N CA 0.266 53.355 53.050 0.065 0.000 0.879 348 N CB 1.240 39.773 38.487 0.076 0.000 1.088 348 N HN 0.272 nan 8.380 nan 0.000 0.450 349 L N 0.827 122.082 121.223 0.052 0.000 2.590 349 L HA 0.207 4.549 4.340 0.003 0.000 0.227 349 L C 0.791 177.775 176.870 0.189 0.000 1.099 349 L CA 0.405 55.304 54.840 0.098 0.000 0.872 349 L CB 0.237 42.295 42.059 -0.001 0.000 1.088 349 L HN 0.530 nan 8.230 nan 0.000 0.479 350 K N -0.238 120.233 120.400 0.118 0.000 2.642 350 K HA 0.324 4.646 4.320 0.003 0.000 0.290 350 K C -1.582 174.975 176.600 -0.072 0.000 1.006 350 K CA -0.363 55.967 56.287 0.072 0.000 0.869 350 K CB 2.077 34.668 32.500 0.152 0.000 1.499 350 K HN -0.134 nan 8.250 nan 0.000 0.403 351 T N -0.477 113.966 114.554 -0.184 0.000 3.798 351 T HA 0.596 4.948 4.350 0.003 0.000 0.339 351 T C -0.334 174.094 174.700 -0.453 0.000 0.967 351 T CA -0.494 61.377 62.100 -0.383 0.000 1.046 351 T CB 1.191 69.952 68.868 -0.179 0.000 1.092 351 T HN 0.692 nan 8.240 nan 0.000 0.465 352 G N 2.024 110.277 108.800 -0.912 0.000 3.222 352 G HA2 0.846 4.808 3.960 0.003 0.000 0.263 352 G HA3 0.846 4.808 3.960 0.003 0.000 0.263 352 G C -1.300 173.474 174.900 -0.209 0.000 1.312 352 G CA -1.095 43.738 45.100 -0.445 0.000 0.934 352 G HN 0.768 nan 8.290 nan 0.000 0.577 353 K N -1.873 118.622 120.400 0.158 0.000 2.197 353 K HA 0.592 4.914 4.320 0.003 0.000 0.247 353 K C -2.062 174.806 176.600 0.447 0.000 1.077 353 K CA -0.805 55.650 56.287 0.280 0.000 0.882 353 K CB 2.523 35.121 32.500 0.164 0.000 1.396 353 K HN 0.432 nan 8.250 nan 0.000 0.482 354 Y N 0.199 120.647 120.300 0.248 0.000 2.358 354 Y HA 0.464 5.015 4.550 0.002 0.000 0.324 354 Y C -1.294 174.735 175.900 0.216 0.000 1.123 354 Y CA -0.588 57.629 58.100 0.195 0.000 1.067 354 Y CB 1.293 39.837 38.460 0.140 0.000 1.230 354 Y HN 0.754 nan 8.280 nan 0.000 0.429 355 A N 5.780 128.383 122.820 -0.361 0.000 2.450 355 A HA 0.666 4.988 4.320 0.003 0.000 0.281 355 A C -0.146 177.257 177.584 -0.302 0.000 1.372 355 A CA -0.803 51.100 52.037 -0.223 0.000 0.886 355 A CB 0.524 19.437 19.000 -0.146 0.000 1.462 355 A HN 0.821 nan 8.150 nan 0.000 0.514 356 R N -0.673 119.750 120.500 -0.128 0.000 2.707 356 R HA 0.241 4.582 4.340 0.003 0.000 0.270 356 R C -0.535 175.697 176.300 -0.113 0.000 1.083 356 R CA -0.426 55.632 56.100 -0.070 0.000 1.182 356 R CB 0.189 30.479 30.300 -0.016 0.000 1.084 356 R HN 0.628 nan 8.270 nan 0.000 0.528 357 M N 2.500 122.063 119.600 -0.062 0.000 2.185 357 M HA 0.191 4.673 4.480 0.003 0.000 0.357 357 M C -0.022 176.243 176.300 -0.059 0.000 1.260 357 M CA 0.032 55.291 55.300 -0.069 0.000 1.124 357 M CB 0.909 33.460 32.600 -0.082 0.000 1.600 357 M HN 0.457 nan 8.290 nan 0.000 0.467 358 R N 1.064 121.532 120.500 -0.054 0.000 2.229 358 R HA 0.472 4.814 4.340 0.003 0.000 0.332 358 R C 0.696 176.972 176.300 -0.040 0.000 0.989 358 R CA 0.742 56.819 56.100 -0.037 0.000 0.842 358 R CB 0.448 30.733 30.300 -0.025 0.000 1.119 358 R HN 0.978 nan 8.270 nan 0.000 0.456 359 G N 2.004 110.781 108.800 -0.038 0.000 2.175 359 G HA2 -0.244 3.718 3.960 0.003 0.000 0.244 359 G HA3 -0.244 3.718 3.960 0.003 0.000 0.244 359 G C -0.214 174.646 174.900 -0.067 0.000 0.982 359 G CA 0.078 45.155 45.100 -0.038 0.000 0.641 359 G HN 0.881 nan 8.290 nan 0.000 0.527 360 A N -0.783 121.975 122.820 -0.103 0.000 2.486 360 A HA 0.953 5.274 4.320 0.003 0.000 0.277 360 A C -0.201 177.277 177.584 -0.177 0.000 1.282 360 A CA 0.200 52.104 52.037 -0.221 0.000 0.784 360 A CB 0.607 19.401 19.000 -0.343 0.000 1.350 360 A HN 1.499 nan 8.150 nan 0.000 0.454 361 H N -1.568 117.489 119.070 -0.022 0.000 2.630 361 H HA 0.686 5.244 4.556 0.003 0.000 0.343 361 H C -0.027 175.288 175.328 -0.021 0.000 1.232 361 H CA -0.158 55.878 56.048 -0.020 0.000 1.294 361 H CB 0.336 30.083 29.762 -0.026 0.000 1.746 361 H HN 0.500 nan 8.280 nan 0.000 0.593 362 T N -0.343 114.336 114.554 0.208 0.000 3.281 362 T HA 0.179 4.530 4.350 0.003 0.000 0.359 362 T C -0.201 174.582 174.700 0.140 0.000 1.459 362 T CA -1.008 61.182 62.100 0.150 0.000 1.114 362 T CB -0.940 67.991 68.868 0.105 0.000 1.162 362 T HN 0.656 nan 8.240 nan 0.000 0.665 363 N N 2.698 121.494 118.700 0.160 0.000 2.546 363 N HA 0.156 4.898 4.740 0.003 0.000 0.238 363 N C 0.504 176.049 175.510 0.059 0.000 0.984 363 N CA -0.306 52.767 53.050 0.038 0.000 0.935 363 N CB 1.493 39.947 38.487 -0.055 0.000 1.122 363 N HN 0.475 nan 8.380 nan 0.000 0.510 364 D N 2.807 123.277 120.400 0.118 0.000 2.303 364 D HA -0.240 4.402 4.640 0.003 0.000 0.190 364 D C 1.706 178.157 176.300 0.252 0.000 1.011 364 D CA 1.795 55.942 54.000 0.245 0.000 0.860 364 D CB 0.161 41.081 40.800 0.199 0.000 0.961 364 D HN 0.356 nan 8.370 nan 0.000 0.453 365 V N 0.231 120.250 119.914 0.174 0.000 2.233 365 V HA -0.292 3.830 4.120 0.003 0.000 0.247 365 V C 2.461 178.621 176.094 0.109 0.000 1.050 365 V CA 2.270 64.707 62.300 0.228 0.000 1.010 365 V CB -0.647 31.353 31.823 0.295 0.000 0.637 365 V HN 0.290 nan 8.190 nan 0.000 0.444 366 K N -0.439 119.864 120.400 -0.162 0.000 2.077 366 K HA -0.336 3.986 4.320 0.003 0.000 0.213 366 K C 2.270 178.769 176.600 -0.167 0.000 1.051 366 K CA 2.373 58.402 56.287 -0.430 0.000 0.929 366 K CB -0.248 31.750 32.500 -0.837 0.000 0.715 366 K HN 0.572 nan 8.250 nan 0.000 0.451 367 Q N 0.443 120.168 119.800 -0.125 0.000 2.045 367 Q HA -0.214 4.128 4.340 0.003 0.000 0.206 367 Q C 2.309 177.993 176.000 -0.527 0.000 0.991 367 Q CA 1.986 57.665 55.803 -0.206 0.000 0.851 367 Q CB -0.226 28.480 28.738 -0.053 0.000 0.911 367 Q HN 0.402 nan 8.270 nan 0.000 0.418 368 L N 0.196 121.101 121.223 -0.529 0.000 1.990 368 L HA -0.257 4.085 4.340 0.003 0.000 0.213 368 L C 2.361 179.178 176.870 -0.089 0.000 1.072 368 L CA 1.628 56.187 54.840 -0.467 0.000 0.755 368 L CB -0.601 41.460 42.059 0.002 0.000 0.889 368 L HN 0.382 nan 8.230 nan 0.000 0.432 369 T N -0.549 114.110 114.554 0.174 0.000 2.635 369 T HA -0.255 4.097 4.350 0.003 0.000 0.267 369 T C 1.581 176.329 174.700 0.082 0.000 1.040 369 T CA 1.912 64.203 62.100 0.318 0.000 1.156 369 T CB -0.299 68.763 68.868 0.324 0.000 0.863 369 T HN 0.483 nan 8.240 nan 0.000 0.430 370 E N 1.337 121.481 120.200 -0.093 0.000 2.017 370 E HA -0.083 4.269 4.350 0.003 0.000 0.193 370 E C 2.714 179.054 176.600 -0.433 0.000 0.997 370 E CA 1.022 57.317 56.400 -0.175 0.000 0.804 370 E CB -0.386 29.285 29.700 -0.050 0.000 0.757 370 E HN 0.488 nan 8.360 nan 0.000 0.448 371 A N 1.532 123.826 122.820 -0.877 0.000 1.903 371 A HA -0.226 4.096 4.320 0.003 0.000 0.219 371 A C 2.621 179.898 177.584 -0.511 0.000 1.191 371 A CA 1.932 53.257 52.037 -1.186 0.000 0.638 371 A CB -1.078 17.205 19.000 -1.194 0.000 0.823 371 A HN 0.142 nan 8.150 nan 0.000 0.451 372 V N 0.023 119.801 119.914 -0.226 0.000 2.332 372 V HA -0.357 3.765 4.120 0.003 0.000 0.248 372 V C 2.673 178.773 176.094 0.010 0.000 1.055 372 V CA 2.369 64.648 62.300 -0.036 0.000 1.038 372 V CB -1.021 30.773 31.823 -0.049 0.000 0.651 372 V HN 0.680 nan 8.190 nan 0.000 0.450 373 Q N -0.455 119.336 119.800 -0.015 0.000 2.050 373 Q HA -0.213 4.129 4.340 0.003 0.000 0.202 373 Q C 2.449 178.512 176.000 0.105 0.000 0.980 373 Q CA 1.192 57.048 55.803 0.088 0.000 0.840 373 Q CB -0.326 28.276 28.738 -0.226 0.000 0.898 373 Q HN 0.412 nan 8.270 nan 0.000 0.424 374 K N 1.195 121.554 120.400 -0.069 0.000 2.001 374 K HA -0.183 4.139 4.320 0.003 0.000 0.214 374 K C 2.013 178.522 176.600 -0.152 0.000 1.050 374 K CA 1.373 57.604 56.287 -0.093 0.000 0.934 374 K CB -0.368 32.031 32.500 -0.169 0.000 0.718 374 K HN 0.192 nan 8.250 nan 0.000 0.443 375 I N 1.230 121.655 120.570 -0.242 0.000 2.248 375 I HA -0.241 3.931 4.170 0.003 0.000 0.248 375 I C 2.205 178.275 176.117 -0.079 0.000 1.107 375 I CA 1.503 62.630 61.300 -0.289 0.000 1.373 375 I CB -1.991 35.814 38.000 -0.325 0.000 1.055 375 I HN 0.170 nan 8.210 nan 0.000 0.418 376 T N 0.959 115.564 114.554 0.084 0.000 2.674 376 T HA -0.155 4.197 4.350 0.003 0.000 0.265 376 T C 1.993 176.522 174.700 -0.286 0.000 1.039 376 T CA 2.366 64.421 62.100 -0.074 0.000 1.150 376 T CB -0.759 67.955 68.868 -0.257 0.000 0.864 376 T HN 0.584 nan 8.240 nan 0.000 0.427 377 T N 1.454 115.925 114.554 -0.138 0.000 2.684 377 T HA -0.149 4.202 4.350 0.003 0.000 0.267 377 T C 1.781 176.346 174.700 -0.226 0.000 1.036 377 T CA 1.420 63.463 62.100 -0.095 0.000 1.148 377 T CB -0.618 68.359 68.868 0.182 0.000 0.863 377 T HN 0.440 nan 8.240 nan 0.000 0.436 378 E N 1.130 121.165 120.200 -0.276 0.000 2.130 378 E HA -0.136 4.216 4.350 0.003 0.000 0.196 378 E C 2.576 178.947 176.600 -0.380 0.000 0.998 378 E CA 1.531 57.654 56.400 -0.462 0.000 0.806 378 E CB -0.221 29.121 29.700 -0.597 0.000 0.738 378 E HN 0.581 nan 8.360 nan 0.000 0.459 379 S N 0.476 116.017 115.700 -0.265 0.000 2.371 379 S HA -0.094 4.378 4.470 0.003 0.000 0.224 379 S C 2.012 176.409 174.600 -0.339 0.000 1.029 379 S CA 0.659 58.777 58.200 -0.137 0.000 0.978 379 S CB -0.123 63.035 63.200 -0.069 0.000 0.833 379 S HN 0.210 nan 8.310 nan 0.000 0.466 380 I N 1.402 121.682 120.570 -0.483 0.000 2.099 380 I HA -0.167 4.004 4.170 0.003 0.000 0.239 380 I C 2.227 177.954 176.117 -0.650 0.000 1.066 380 I CA 1.071 61.959 61.300 -0.686 0.000 1.324 380 I CB -0.799 36.726 38.000 -0.793 0.000 1.037 380 I HN 0.127 nan 8.210 nan 0.000 0.401 381 V N 1.240 120.856 119.914 -0.497 0.000 2.380 381 V HA -0.288 3.834 4.120 0.003 0.000 0.251 381 V C 2.230 178.150 176.094 -0.290 0.000 1.063 381 V CA 2.041 64.152 62.300 -0.314 0.000 1.055 381 V CB -0.499 31.281 31.823 -0.072 0.000 0.657 381 V HN 0.366 nan 8.190 nan 0.000 0.455 382 I N -2.377 117.854 120.570 -0.565 0.000 2.494 382 I HA -0.074 4.098 4.170 0.003 0.000 0.250 382 I C 1.965 177.367 176.117 -1.191 0.000 1.112 382 I CA 1.144 61.913 61.300 -0.885 0.000 1.438 382 I CB -0.097 37.058 38.000 -1.409 0.000 1.111 382 I HN 0.367 nan 8.210 nan 0.000 0.431 383 W N 0.254 121.113 121.300 -0.735 0.000 2.741 383 W HA 0.381 5.042 4.660 0.003 0.000 0.317 383 W C 1.126 177.069 176.519 -0.961 0.000 1.029 383 W CA 0.417 57.245 57.345 -0.863 0.000 1.511 383 W CB -0.130 28.791 29.460 -0.898 0.000 1.025 383 W HN 0.192 nan 8.180 nan 0.000 0.554 384 G N 2.877 111.107 108.800 -0.949 0.000 2.314 384 G HA2 -0.302 3.660 3.960 0.003 0.000 0.292 384 G HA3 -0.302 3.660 3.960 0.003 0.000 0.292 384 G C -0.093 174.643 174.900 -0.272 0.000 1.059 384 G CA 0.762 45.462 45.100 -0.667 0.000 0.982 384 G HN 0.228 nan 8.290 nan 0.000 0.505 385 K N -1.095 119.130 120.400 -0.292 0.000 2.575 385 K HA 0.569 4.891 4.320 0.003 0.000 0.279 385 K C -0.645 175.834 176.600 -0.200 0.000 0.969 385 K CA -0.830 55.379 56.287 -0.129 0.000 0.868 385 K CB 1.536 34.014 32.500 -0.036 0.000 1.457 385 K HN 0.083 nan 8.250 nan 0.000 0.426 386 T N 3.028 117.514 114.554 -0.114 0.000 2.824 386 T HA 0.428 4.780 4.350 0.003 0.000 0.280 386 T C -2.478 172.182 174.700 -0.066 0.000 0.995 386 T CA -1.418 60.613 62.100 -0.115 0.000 1.009 386 T CB 1.373 70.204 68.868 -0.062 0.000 0.955 386 T HN 0.337 nan 8.240 nan 0.000 0.452 387 P HA 0.310 nan 4.420 nan 0.000 0.279 387 P C -0.783 176.473 177.300 -0.074 0.000 1.252 387 P CA -0.789 62.183 63.100 -0.214 0.000 0.811 387 P CB 0.933 32.351 31.700 -0.469 0.000 1.035 388 K N 2.209 122.516 120.400 -0.154 0.000 2.262 388 K HA 0.302 4.623 4.320 0.003 0.000 0.282 388 K C -0.735 175.821 176.600 -0.073 0.000 1.066 388 K CA -0.619 55.654 56.287 -0.024 0.000 0.901 388 K CB -0.150 32.301 32.500 -0.083 0.000 1.089 388 K HN 0.305 nan 8.250 nan 0.000 0.476 389 F N 2.628 122.515 119.950 -0.105 0.000 2.412 389 F HA 0.250 4.779 4.527 0.003 0.000 0.348 389 F C 1.094 176.817 175.800 -0.130 0.000 1.102 389 F CA -0.265 57.673 58.000 -0.103 0.000 1.196 389 F CB 0.781 39.739 39.000 -0.069 0.000 1.144 389 F HN 0.155 nan 8.300 nan 0.000 0.541 390 K N 4.893 125.310 120.400 0.027 0.000 2.356 390 K HA 0.366 4.688 4.320 0.003 0.000 0.243 390 K C -0.930 175.679 176.600 0.016 0.000 1.072 390 K CA -0.279 56.010 56.287 0.003 0.000 1.014 390 K CB 0.490 33.011 32.500 0.036 0.000 1.523 390 K HN 0.507 nan 8.250 nan 0.000 0.455 391 L N 4.821 125.997 121.223 -0.078 0.000 2.360 391 L HA 0.174 4.515 4.340 0.003 0.000 0.276 391 L C -1.636 175.264 176.870 0.050 0.000 1.121 391 L CA -1.684 53.093 54.840 -0.105 0.000 0.845 391 L CB 0.231 42.001 42.059 -0.482 0.000 1.143 391 L HN 0.294 nan 8.230 nan 0.000 0.452 392 P HA 0.238 nan 4.420 nan 0.000 0.220 392 P C -0.539 176.854 177.300 0.156 0.000 1.806 392 P CA 0.312 63.498 63.100 0.145 0.000 0.976 392 P CB 0.366 32.167 31.700 0.168 0.000 1.952 393 I N -0.527 120.123 120.570 0.132 0.000 2.800 393 I HA 0.238 4.409 4.170 0.003 0.000 0.294 393 I C -1.368 174.746 176.117 -0.005 0.000 1.538 393 I CA -1.016 60.352 61.300 0.114 0.000 1.010 393 I CB 2.610 40.725 38.000 0.192 0.000 1.381 393 I HN -0.220 nan 8.210 nan 0.000 0.462 394 Q N 4.492 124.266 119.800 -0.044 0.000 2.361 394 Q HA 0.049 4.391 4.340 0.003 0.000 0.276 394 Q C 1.033 176.734 176.000 -0.499 0.000 1.022 394 Q CA 0.653 56.345 55.803 -0.185 0.000 0.898 394 Q CB 1.119 29.808 28.738 -0.081 0.000 1.246 394 Q HN 0.568 nan 8.270 nan 0.000 0.410 395 K N 2.506 122.391 120.400 -0.859 0.000 2.034 395 K HA -0.328 3.994 4.320 0.003 0.000 0.214 395 K C 0.891 177.173 176.600 -0.530 0.000 1.051 395 K CA 2.224 57.722 56.287 -1.316 0.000 0.931 395 K CB 0.156 32.234 32.500 -0.703 0.000 0.715 395 K HN 0.640 nan 8.250 nan 0.000 0.446 396 E N 0.084 120.113 120.200 -0.285 0.000 2.017 396 E HA -0.135 4.217 4.350 0.003 0.000 0.193 396 E C 2.043 178.559 176.600 -0.141 0.000 0.997 396 E CA 2.197 58.490 56.400 -0.178 0.000 0.804 396 E CB -0.664 28.957 29.700 -0.130 0.000 0.757 396 E HN 0.396 nan 8.360 nan 0.000 0.448 397 T N 0.904 115.431 114.554 -0.045 0.000 2.620 397 T HA -0.264 4.087 4.350 0.003 0.000 0.267 397 T C 1.380 176.194 174.700 0.189 0.000 1.044 397 T CA 1.663 63.840 62.100 0.129 0.000 1.161 397 T CB -0.603 68.391 68.868 0.211 0.000 0.862 397 T HN 0.396 nan 8.240 nan 0.000 0.438 398 W N 2.067 123.324 121.300 -0.072 0.000 2.380 398 W HA -0.090 4.572 4.660 0.002 0.000 0.317 398 W C 1.852 178.360 176.519 -0.018 0.000 1.196 398 W CA 1.326 58.653 57.345 -0.029 0.000 1.307 398 W CB -0.332 29.045 29.460 -0.139 0.000 1.157 398 W HN 0.385 nan 8.180 nan 0.000 0.483 399 E N -0.220 120.013 120.200 0.055 0.000 2.455 399 E HA -0.157 4.195 4.350 0.003 0.000 0.202 399 E C 1.853 178.209 176.600 -0.407 0.000 1.045 399 E CA 1.377 57.729 56.400 -0.080 0.000 0.872 399 E CB -0.075 29.603 29.700 -0.036 0.000 0.792 399 E HN 0.206 nan 8.360 nan 0.000 0.542 400 T N -0.658 113.617 114.554 -0.466 0.000 2.976 400 T HA -0.027 4.325 4.350 0.003 0.000 0.257 400 T C 0.697 174.803 174.700 -0.990 0.000 1.051 400 T CA 0.560 62.159 62.100 -0.834 0.000 1.141 400 T CB 0.134 68.262 68.868 -1.234 0.000 0.881 400 T HN 0.338 nan 8.240 nan 0.000 0.461 401 W N 0.442 121.512 121.300 -0.384 0.000 2.284 401 W HA 0.298 4.959 4.660 0.002 0.000 0.334 401 W C 1.326 177.493 176.519 -0.588 0.000 0.917 401 W CA -1.121 55.937 57.345 -0.478 0.000 1.621 401 W CB -0.377 28.920 29.460 -0.272 0.000 1.129 401 W HN 0.418 nan 8.180 nan 0.000 0.528 402 W N 1.313 122.216 121.300 -0.661 0.000 2.436 402 W HA -0.147 4.515 4.660 0.003 0.000 0.284 402 W C 1.608 177.896 176.519 -0.386 0.000 1.225 402 W CA 1.971 58.814 57.345 -0.838 0.000 1.271 402 W CB -1.515 26.775 29.460 -1.950 0.000 1.114 402 W HN -0.161 nan 8.180 nan 0.000 0.559 403 T N -1.285 112.364 114.554 -1.508 0.000 2.867 403 T HA -0.181 4.171 4.350 0.003 0.000 0.268 403 T C 1.624 176.180 174.700 -0.239 0.000 1.057 403 T CA 1.399 62.808 62.100 -1.152 0.000 1.136 403 T CB -0.630 67.271 68.868 -1.611 0.000 0.874 403 T HN 0.068 nan 8.240 nan 0.000 0.466 404 E N 0.054 120.033 120.200 -0.368 0.000 2.409 404 E HA -0.063 4.289 4.350 0.003 0.000 0.198 404 E C 0.411 176.878 176.600 -0.222 0.000 1.024 404 E CA 0.758 56.990 56.400 -0.280 0.000 0.861 404 E CB 0.028 29.470 29.700 -0.430 0.000 0.788 404 E HN 0.781 nan 8.360 nan 0.000 0.521 405 Y N -2.432 117.973 120.300 0.174 0.000 2.499 405 Y HA 0.136 4.688 4.550 0.003 0.000 0.253 405 Y C 0.669 176.738 175.900 0.281 0.000 1.105 405 Y CA -1.066 57.149 58.100 0.191 0.000 1.240 405 Y CB -0.318 38.228 38.460 0.143 0.000 1.289 405 Y HN 0.034 nan 8.280 nan 0.000 0.534 406 W N 3.459 124.925 121.300 0.276 0.000 2.170 406 W HA 0.114 4.775 4.660 0.003 0.000 0.342 406 W C -0.041 176.596 176.519 0.196 0.000 1.294 406 W CA 0.976 58.508 57.345 0.311 0.000 1.246 406 W CB 0.730 30.517 29.460 0.545 0.000 1.156 406 W HN 0.150 nan 8.180 nan 0.000 0.572 407 Q N 3.267 122.867 119.800 -0.334 0.000 2.074 407 Q HA 0.291 4.633 4.340 0.003 0.000 0.265 407 Q C -0.525 175.169 176.000 -0.509 0.000 0.855 407 Q CA -0.239 55.392 55.803 -0.286 0.000 1.083 407 Q CB 1.099 29.730 28.738 -0.178 0.000 1.260 407 Q HN 0.357 nan 8.270 nan 0.000 0.427 408 A N -0.315 122.005 122.820 -0.834 0.000 2.413 408 A HA 0.548 4.869 4.320 0.003 0.000 0.307 408 A C 0.948 178.285 177.584 -0.412 0.000 1.087 408 A CA -0.419 51.093 52.037 -0.875 0.000 0.750 408 A CB 1.020 18.916 19.000 -1.841 0.000 1.296 408 A HN 0.201 nan 8.150 nan 0.000 0.423 409 T N -1.083 113.211 114.554 -0.434 0.000 2.904 409 T HA -0.005 4.346 4.350 0.003 0.000 0.267 409 T C 0.749 175.492 174.700 0.071 0.000 1.059 409 T CA 0.914 62.946 62.100 -0.113 0.000 1.137 409 T CB -0.447 68.385 68.868 -0.060 0.000 0.879 409 T HN 0.711 nan 8.240 nan 0.000 0.467 410 W N 1.086 122.580 121.300 0.323 0.000 2.390 410 W HA 0.740 5.402 4.660 0.004 0.000 0.362 410 W C -0.847 175.989 176.519 0.528 0.000 1.206 410 W CA -1.626 55.917 57.345 0.331 0.000 1.355 410 W CB 0.541 30.177 29.460 0.294 0.000 1.278 410 W HN -0.040 nan 8.180 nan 0.000 0.653 411 I N 2.497 123.538 120.570 0.785 0.000 2.571 411 I HA 0.216 4.388 4.170 0.003 0.000 0.289 411 I C -2.074 174.191 176.117 0.248 0.000 1.115 411 I CA -2.337 59.280 61.300 0.528 0.000 1.045 411 I CB 2.217 40.246 38.000 0.049 0.000 1.238 411 I HN -0.008 nan 8.210 nan 0.000 0.424 412 P HA 0.088 nan 4.420 nan 0.000 0.275 412 P C -0.675 176.456 177.300 -0.282 0.000 1.266 412 P CA -0.234 62.874 63.100 0.014 0.000 0.793 412 P CB 1.111 32.809 31.700 -0.003 0.000 1.074 413 E N 0.974 121.083 120.200 -0.153 0.000 1.993 413 E HA 0.161 4.513 4.350 0.003 0.000 0.271 413 E C -0.528 175.950 176.600 -0.203 0.000 1.008 413 E CA -0.380 55.849 56.400 -0.284 0.000 0.814 413 E CB -0.104 29.525 29.700 -0.118 0.000 1.098 413 E HN 0.314 nan 8.360 nan 0.000 0.407 414 W N 3.083 124.260 121.300 -0.206 0.000 2.166 414 W HA 0.628 5.289 4.660 0.003 0.000 0.364 414 W C -0.105 176.136 176.519 -0.463 0.000 1.344 414 W CA -1.164 55.978 57.345 -0.338 0.000 1.471 414 W CB 0.362 29.473 29.460 -0.582 0.000 1.220 414 W HN 0.301 nan 8.180 nan 0.000 0.666 415 E N 0.482 120.534 120.200 -0.247 0.000 2.363 415 E HA 0.392 4.744 4.350 0.003 0.000 0.281 415 E C -1.995 174.275 176.600 -0.549 0.000 0.953 415 E CA -0.739 55.425 56.400 -0.393 0.000 0.778 415 E CB 1.331 30.947 29.700 -0.140 0.000 1.220 415 E HN 0.283 nan 8.360 nan 0.000 0.431 416 F N 2.008 121.954 119.950 -0.007 0.000 2.399 416 F HA 0.725 5.254 4.527 0.003 0.000 0.328 416 F C 0.145 175.947 175.800 0.004 0.000 1.084 416 F CA -0.748 57.222 58.000 -0.050 0.000 1.053 416 F CB 1.816 40.781 39.000 -0.058 0.000 1.209 416 F HN 0.224 nan 8.300 nan 0.000 0.502 417 V N 2.290 122.334 119.914 0.218 0.000 3.023 417 V HA 0.459 4.581 4.120 0.003 0.000 0.294 417 V C -1.930 174.250 176.094 0.143 0.000 1.324 417 V CA -0.555 61.839 62.300 0.155 0.000 0.979 417 V CB 2.148 34.048 31.823 0.129 0.000 1.093 417 V HN 0.859 nan 8.190 nan 0.000 0.434 418 N N 3.128 121.903 118.700 0.126 0.000 2.399 418 N HA 0.744 5.485 4.740 0.003 0.000 0.284 418 N C -1.179 174.405 175.510 0.123 0.000 1.025 418 N CA 0.326 53.446 53.050 0.116 0.000 0.885 418 N CB 2.146 40.689 38.487 0.092 0.000 1.339 418 N HN 1.009 nan 8.380 nan 0.000 0.487 419 T N 0.885 115.528 114.554 0.147 0.000 3.634 419 T HA 0.285 4.637 4.350 0.003 0.000 0.319 419 T C -2.468 172.357 174.700 0.208 0.000 0.773 419 T CA -0.976 61.223 62.100 0.165 0.000 1.085 419 T CB 0.955 69.942 68.868 0.198 0.000 1.025 419 T HN 0.349 nan 8.240 nan 0.000 0.483 420 P HA 0.204 nan 4.420 nan 0.000 0.273 420 P C -2.248 175.203 177.300 0.252 0.000 1.252 420 P CA -0.840 62.358 63.100 0.162 0.000 0.809 420 P CB -0.188 31.571 31.700 0.098 0.000 1.017 421 P HA 0.132 nan 4.420 nan 0.000 0.228 421 P C 1.153 178.532 177.300 0.132 0.000 1.748 421 P CA -0.013 63.350 63.100 0.440 0.000 0.909 421 P CB -0.526 31.344 31.700 0.283 0.000 1.882 422 L N -0.022 121.192 121.223 -0.015 0.000 2.043 422 L HA -0.158 4.183 4.340 0.003 0.000 0.212 422 L C 1.990 178.738 176.870 -0.202 0.000 1.075 422 L CA 1.320 56.101 54.840 -0.097 0.000 0.752 422 L CB -0.950 41.044 42.059 -0.109 0.000 0.891 422 L HN -0.018 nan 8.230 nan 0.000 0.432 423 V N -0.509 119.097 119.914 -0.514 0.000 3.593 423 V HA -0.054 4.067 4.120 0.003 0.000 0.275 423 V C 0.554 176.504 176.094 -0.240 0.000 1.237 423 V CA 0.113 62.030 62.300 -0.639 0.000 1.194 423 V CB -1.504 29.337 31.823 -1.636 0.000 0.949 423 V HN 0.402 nan 8.190 nan 0.000 0.467 424 K N 0.645 121.018 120.400 -0.045 0.000 4.838 424 K HA -0.220 4.101 4.320 0.003 0.000 0.300 424 K C 0.219 176.902 176.600 0.139 0.000 0.861 424 K CA 0.433 56.756 56.287 0.061 0.000 0.929 424 K CB -1.389 31.119 32.500 0.014 0.000 1.772 424 K HN 0.612 nan 8.250 nan 0.000 0.422 425 L N -0.394 120.979 121.223 0.250 0.000 3.755 425 L HA -0.236 4.105 4.340 0.003 0.000 0.587 425 L C 1.685 178.624 176.870 0.114 0.000 1.235 425 L CA 0.772 55.681 54.840 0.116 0.000 0.876 425 L CB -1.264 40.812 42.059 0.030 0.000 1.431 425 L HN 0.626 nan 8.230 nan 0.000 0.840 426 W N -1.269 119.894 121.300 -0.227 0.000 2.699 426 W HA 0.009 4.670 4.660 0.003 0.000 0.249 426 W C 1.167 177.455 176.519 -0.385 0.000 1.280 426 W CA 0.400 57.517 57.345 -0.380 0.000 1.345 426 W CB -0.883 28.135 29.460 -0.737 0.000 1.128 426 W HN 0.439 nan 8.180 nan 0.000 0.642 427 Y N 0.457 120.659 120.300 -0.165 0.000 2.707 427 Y HA 0.315 4.866 4.550 0.003 0.000 0.249 427 Y C 0.746 176.586 175.900 -0.100 0.000 1.166 427 Y CA -0.524 57.492 58.100 -0.140 0.000 1.184 427 Y CB -0.030 38.268 38.460 -0.269 0.000 1.240 427 Y HN -0.107 nan 8.280 nan 0.000 0.547 428 Q N -0.249 119.574 119.800 0.039 0.000 2.484 428 Q HA 0.530 4.872 4.340 0.003 0.000 0.285 428 Q C 0.265 176.276 176.000 0.019 0.000 1.097 428 Q CA -0.633 55.183 55.803 0.021 0.000 0.802 428 Q CB 2.344 31.070 28.738 -0.019 0.000 1.444 428 Q HN 0.422 nan 8.270 nan 0.000 0.429 429 G N 0.000 108.809 108.800 0.015 0.000 5.446 429 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 429 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 429 G CA 0.000 45.108 45.100 0.013 0.000 0.502 429 G HN 0.000 nan 8.290 nan 0.000 0.925