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_B 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 VKLWYQGGHH HHH 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 0.000 174.622 174.600 0.036 0.000 1.055 3 S CA 0.000 58.218 58.200 0.030 0.000 1.107 3 S CB 0.000 63.217 63.200 0.029 0.000 0.593 4 P HA 0.691 nan 4.420 nan 0.000 0.278 4 P C -1.037 176.295 177.300 0.053 0.000 1.266 4 P CA -0.829 62.298 63.100 0.044 0.000 0.807 4 P CB 0.591 32.316 31.700 0.041 0.000 1.094 5 I N 0.150 120.757 120.570 0.062 0.000 2.468 5 I HA 0.170 4.341 4.170 0.002 0.000 0.285 5 I C 0.143 176.307 176.117 0.079 0.000 1.039 5 I CA -0.753 60.591 61.300 0.074 0.000 1.074 5 I CB 1.227 39.278 38.000 0.085 0.000 1.228 5 I HN 0.266 nan 8.210 nan 0.000 0.436 6 E N 4.039 124.285 120.200 0.077 0.000 2.470 6 E HA 0.157 4.508 4.350 0.002 0.000 0.258 6 E C -0.234 176.421 176.600 0.093 0.000 1.295 6 E CA 0.438 56.885 56.400 0.078 0.000 1.032 6 E CB 0.745 30.488 29.700 0.071 0.000 0.980 6 E HN 0.708 nan 8.360 nan 0.000 0.500 7 T N -3.563 111.046 114.554 0.092 0.000 2.889 7 T HA 0.470 4.821 4.350 0.002 0.000 0.315 7 T C -0.753 174.010 174.700 0.105 0.000 1.291 7 T CA -0.961 61.204 62.100 0.108 0.000 1.028 7 T CB 0.986 69.920 68.868 0.111 0.000 1.235 7 T HN 0.073 nan 8.240 nan 0.000 0.491 8 V N 3.433 123.422 119.914 0.125 0.000 2.370 8 V HA 0.524 4.645 4.120 0.002 0.000 0.279 8 V C -2.008 174.155 176.094 0.114 0.000 1.029 8 V CA -1.863 60.519 62.300 0.137 0.000 0.870 8 V CB 1.087 33.028 31.823 0.196 0.000 0.984 8 V HN 0.856 nan 8.190 nan 0.000 0.451 9 P HA 0.172 nan 4.420 nan 0.000 0.276 9 P C -0.599 176.670 177.300 -0.051 0.000 1.235 9 P CA -0.053 63.072 63.100 0.042 0.000 0.772 9 P CB 1.497 33.232 31.700 0.058 0.000 0.871 10 V N 4.975 124.746 119.914 -0.238 0.000 2.240 10 V HA 0.117 4.238 4.120 0.002 0.000 0.265 10 V C 0.894 176.792 176.094 -0.325 0.000 1.073 10 V CA -0.536 61.357 62.300 -0.679 0.000 0.857 10 V CB -0.286 30.729 31.823 -1.346 0.000 1.114 10 V HN 0.461 nan 8.190 nan 0.000 0.469 11 K N 3.442 123.752 120.400 -0.150 0.000 2.447 11 K HA 0.170 4.491 4.320 0.002 0.000 0.281 11 K C -0.323 176.239 176.600 -0.063 0.000 1.031 11 K CA -0.320 55.945 56.287 -0.037 0.000 1.019 11 K CB 0.672 33.184 32.500 0.021 0.000 0.918 11 K HN 0.305 nan 8.250 nan 0.000 0.476 12 L N 3.228 124.430 121.223 -0.036 0.000 2.375 12 L HA 0.153 4.494 4.340 0.002 0.000 0.271 12 L C -0.036 176.817 176.870 -0.028 0.000 1.107 12 L CA -0.017 54.784 54.840 -0.065 0.000 0.806 12 L CB 0.813 42.783 42.059 -0.149 0.000 1.146 12 L HN 0.428 nan 8.230 nan 0.000 0.447 13 K N 4.415 124.798 120.400 -0.028 0.000 2.436 13 K HA 0.136 4.457 4.320 0.002 0.000 0.275 13 K C -2.201 174.399 176.600 -0.001 0.000 0.999 13 K CA -1.221 55.059 56.287 -0.012 0.000 0.980 13 K CB -0.010 32.480 32.500 -0.017 0.000 0.919 13 K HN 0.476 nan 8.250 nan 0.000 0.484 14 P HA -0.081 nan 4.420 nan 0.000 0.265 14 P C 0.279 177.590 177.300 0.019 0.000 1.187 14 P CA 0.668 63.777 63.100 0.016 0.000 0.766 14 P CB 0.464 32.172 31.700 0.013 0.000 0.820 15 G N 1.631 110.448 108.800 0.029 0.000 2.225 15 G HA2 -0.245 3.716 3.960 0.002 0.000 0.267 15 G HA3 -0.245 3.716 3.960 0.002 0.000 0.267 15 G C 0.008 174.930 174.900 0.037 0.000 1.024 15 G CA -0.226 44.894 45.100 0.033 0.000 0.784 15 G HN 0.402 nan 8.290 nan 0.000 0.507 16 M N 0.396 120.017 119.600 0.035 0.000 2.227 16 M HA 0.428 4.909 4.480 0.002 0.000 0.335 16 M C -0.484 175.850 176.300 0.057 0.000 1.053 16 M CA -0.942 54.377 55.300 0.032 0.000 0.973 16 M CB 1.506 34.106 32.600 -0.000 0.000 1.623 16 M HN 0.230 nan 8.290 nan 0.000 0.434 17 D N 1.579 122.033 120.400 0.091 0.000 2.181 17 D HA 0.625 5.266 4.640 0.002 0.000 0.248 17 D C 0.529 176.937 176.300 0.180 0.000 1.020 17 D CA 0.014 54.122 54.000 0.180 0.000 0.891 17 D CB 1.531 42.440 40.800 0.181 0.000 1.187 17 D HN 0.707 nan 8.370 nan 0.000 0.443 18 G N 1.529 110.519 108.800 0.318 0.000 2.647 18 G HA2 0.270 4.231 3.960 0.002 0.000 0.271 18 G HA3 0.270 4.231 3.960 0.002 0.000 0.271 18 G C -2.203 172.868 174.900 0.284 0.000 1.300 18 G CA -0.722 44.457 45.100 0.132 0.000 0.997 18 G HN 0.524 nan 8.290 nan 0.000 0.533 19 P HA 0.376 nan 4.420 nan 0.000 0.290 19 P C -1.355 176.119 177.300 0.291 0.000 1.275 19 P CA -0.516 62.724 63.100 0.233 0.000 0.841 19 P CB 1.655 33.463 31.700 0.180 0.000 1.042 20 K N 1.540 122.057 120.400 0.196 0.000 2.814 20 K HA 0.411 4.732 4.320 0.002 0.000 0.205 20 K C -1.055 175.612 176.600 0.112 0.000 1.093 20 K CA -0.537 55.834 56.287 0.140 0.000 1.035 20 K CB 1.497 34.053 32.500 0.093 0.000 1.220 20 K HN 0.164 nan 8.250 nan 0.000 0.576 21 V N 2.346 122.329 119.914 0.114 0.000 2.459 21 V HA 0.271 4.392 4.120 0.002 0.000 0.295 21 V C 0.146 176.298 176.094 0.098 0.000 1.029 21 V CA -0.916 61.456 62.300 0.120 0.000 0.874 21 V CB 1.740 33.651 31.823 0.147 0.000 0.985 21 V HN 0.495 nan 8.190 nan 0.000 0.438 22 K N 2.253 122.718 120.400 0.108 0.000 2.319 22 K HA 0.246 4.567 4.320 0.002 0.000 0.265 22 K C -0.085 176.568 176.600 0.089 0.000 1.000 22 K CA -0.318 56.019 56.287 0.084 0.000 0.943 22 K CB 0.513 33.067 32.500 0.090 0.000 0.950 22 K HN 0.619 nan 8.250 nan 0.000 0.485 23 Q N 2.733 122.543 119.800 0.017 0.000 2.286 23 Q HA 0.087 4.428 4.340 0.002 0.000 0.257 23 Q C -1.330 174.686 176.000 0.027 0.000 0.941 23 Q CA -0.347 55.401 55.803 -0.093 0.000 0.912 23 Q CB 0.625 29.298 28.738 -0.108 0.000 1.192 23 Q HN 0.389 nan 8.270 nan 0.000 0.410 24 W N 4.841 126.131 121.300 -0.016 0.000 2.351 24 W HA 0.413 5.074 4.660 0.002 0.000 0.311 24 W C -2.243 174.231 176.519 -0.075 0.000 1.168 24 W CA -2.764 54.549 57.345 -0.054 0.000 1.200 24 W CB -0.387 29.021 29.460 -0.088 0.000 1.221 24 W HN 0.573 nan 8.180 nan 0.000 0.519 25 P HA -0.047 nan 4.420 nan 0.000 0.257 25 P C -0.209 177.120 177.300 0.048 0.000 1.162 25 P CA 0.804 63.936 63.100 0.053 0.000 0.762 25 P CB 0.940 32.650 31.700 0.016 0.000 0.753 26 L N 2.828 124.055 121.223 0.006 0.000 2.358 26 L HA 0.442 4.783 4.340 0.002 0.000 0.268 26 L C 1.519 178.365 176.870 -0.040 0.000 1.032 26 L CA -0.882 53.952 54.840 -0.009 0.000 0.805 26 L CB 1.101 43.141 42.059 -0.032 0.000 1.253 26 L HN 0.350 nan 8.230 nan 0.000 0.452 27 T N -3.096 111.425 114.554 -0.055 0.000 2.754 27 T HA 0.072 4.423 4.350 0.002 0.000 0.286 27 T C 0.829 175.481 174.700 -0.080 0.000 0.997 27 T CA -0.499 61.565 62.100 -0.059 0.000 0.982 27 T CB 1.334 70.174 68.868 -0.047 0.000 1.027 27 T HN 0.674 nan 8.240 nan 0.000 0.529 28 E N 1.068 121.231 120.200 -0.062 0.000 2.048 28 E HA -0.274 4.077 4.350 0.002 0.000 0.202 28 E C 2.090 178.622 176.600 -0.113 0.000 1.021 28 E CA 2.425 58.785 56.400 -0.067 0.000 0.825 28 E CB -0.378 29.300 29.700 -0.037 0.000 0.756 28 E HN 0.884 nan 8.360 nan 0.000 0.454 29 E N 0.155 120.276 120.200 -0.132 0.000 2.028 29 E HA -0.228 4.123 4.350 0.002 0.000 0.191 29 E C 2.119 178.436 176.600 -0.472 0.000 0.988 29 E CA 0.949 57.204 56.400 -0.242 0.000 0.799 29 E CB -0.380 29.229 29.700 -0.152 0.000 0.755 29 E HN 0.035 nan 8.360 nan 0.000 0.447 30 K N 0.601 120.711 120.400 -0.483 0.000 2.052 30 K HA -0.191 4.130 4.320 0.002 0.000 0.215 30 K C 2.257 178.651 176.600 -0.343 0.000 1.053 30 K CA 1.482 57.462 56.287 -0.511 0.000 0.934 30 K CB -0.438 31.919 32.500 -0.238 0.000 0.717 30 K HN 0.299 nan 8.250 nan 0.000 0.450 31 I N 1.376 121.818 120.570 -0.212 0.000 2.113 31 I HA -0.270 3.901 4.170 0.002 0.000 0.238 31 I C 2.329 178.356 176.117 -0.150 0.000 1.070 31 I CA 1.288 62.505 61.300 -0.139 0.000 1.332 31 I CB -0.977 36.968 38.000 -0.093 0.000 1.044 31 I HN 0.233 nan 8.210 nan 0.000 0.402 32 K N 0.888 121.193 120.400 -0.159 0.000 2.013 32 K HA -0.282 4.039 4.320 0.002 0.000 0.225 32 K C 2.149 178.657 176.600 -0.154 0.000 1.056 32 K CA 2.460 58.666 56.287 -0.134 0.000 0.971 32 K CB -0.472 31.951 32.500 -0.129 0.000 0.731 32 K HN 0.374 nan 8.250 nan 0.000 0.450 33 A N 1.028 123.682 122.820 -0.277 0.000 1.948 33 A HA -0.202 4.119 4.320 0.002 0.000 0.220 33 A C 2.158 179.654 177.584 -0.147 0.000 1.177 33 A CA 1.565 53.444 52.037 -0.263 0.000 0.636 33 A CB -0.607 17.991 19.000 -0.670 0.000 0.815 33 A HN 0.346 nan 8.150 nan 0.000 0.449 34 L N -0.430 120.695 121.223 -0.162 0.000 2.093 34 L HA -0.116 4.226 4.340 0.002 0.000 0.208 34 L C 2.389 179.243 176.870 -0.026 0.000 1.085 34 L CA 1.073 55.868 54.840 -0.075 0.000 0.755 34 L CB -0.091 41.927 42.059 -0.068 0.000 0.904 34 L HN 0.251 nan 8.230 nan 0.000 0.435 35 V N -0.432 119.464 119.914 -0.030 0.000 2.427 35 V HA -0.283 3.838 4.120 0.002 0.000 0.248 35 V C 2.357 178.445 176.094 -0.010 0.000 1.051 35 V CA 2.023 64.326 62.300 0.005 0.000 1.048 35 V CB -0.667 31.154 31.823 -0.004 0.000 0.666 35 V HN 0.565 nan 8.190 nan 0.000 0.456 36 E N 0.563 120.748 120.200 -0.026 0.000 2.015 36 E HA -0.210 4.141 4.350 0.002 0.000 0.191 36 E C 2.301 178.882 176.600 -0.031 0.000 0.991 36 E CA 1.638 58.025 56.400 -0.021 0.000 0.802 36 E CB -0.099 29.594 29.700 -0.011 0.000 0.759 36 E HN 0.410 nan 8.360 nan 0.000 0.447 37 I N 1.434 121.989 120.570 -0.025 0.000 2.236 37 I HA -0.334 3.837 4.170 0.002 0.000 0.249 37 I C 2.596 178.658 176.117 -0.092 0.000 1.102 37 I CA 1.010 62.290 61.300 -0.033 0.000 1.365 37 I CB -1.448 36.546 38.000 -0.010 0.000 1.051 37 I HN 0.410 nan 8.210 nan 0.000 0.420 38 C N 0.689 119.927 119.300 -0.102 0.000 2.450 38 C HA -0.101 4.360 4.460 0.002 0.000 0.279 38 C C 3.034 177.873 174.990 -0.253 0.000 1.335 38 C CA 1.370 60.255 59.018 -0.223 0.000 1.749 38 C CB -1.033 26.583 27.740 -0.206 0.000 1.963 38 C HN 0.660 nan 8.230 nan 0.000 0.501 39 T N -0.547 113.933 114.554 -0.123 0.000 2.708 39 T HA -0.159 4.192 4.350 0.002 0.000 0.266 39 T C 1.557 176.194 174.700 -0.105 0.000 1.037 39 T CA 1.435 63.484 62.100 -0.086 0.000 1.146 39 T CB -0.296 68.552 68.868 -0.034 0.000 0.865 39 T HN 0.432 nan 8.240 nan 0.000 0.435 40 E N 1.538 121.679 120.200 -0.098 0.000 2.017 40 E HA -0.027 4.324 4.350 0.002 0.000 0.193 40 E C 2.365 178.878 176.600 -0.146 0.000 0.997 40 E CA 1.223 57.566 56.400 -0.095 0.000 0.804 40 E CB -0.594 29.064 29.700 -0.070 0.000 0.757 40 E HN 0.574 nan 8.360 nan 0.000 0.448 41 M N 0.504 119.981 119.600 -0.204 0.000 2.192 41 M HA -0.235 4.246 4.480 0.002 0.000 0.259 41 M C 2.261 178.398 176.300 -0.271 0.000 1.071 41 M CA 1.603 56.726 55.300 -0.295 0.000 1.082 41 M CB -0.414 31.956 32.600 -0.384 0.000 1.373 41 M HN 0.134 nan 8.290 nan 0.000 0.408 42 E N 0.556 120.604 120.200 -0.253 0.000 2.216 42 E HA -0.165 4.186 4.350 0.002 0.000 0.192 42 E C 1.942 178.475 176.600 -0.111 0.000 0.988 42 E CA 0.862 57.144 56.400 -0.196 0.000 0.834 42 E CB 0.185 29.776 29.700 -0.183 0.000 0.772 42 E HN 0.438 nan 8.360 nan 0.000 0.479 43 K N 0.615 120.955 120.400 -0.100 0.000 2.044 43 K HA -0.072 4.249 4.320 0.002 0.000 0.204 43 K C 1.411 177.974 176.600 -0.060 0.000 1.049 43 K CA 1.183 57.433 56.287 -0.063 0.000 0.945 43 K CB 0.181 32.649 32.500 -0.053 0.000 0.724 43 K HN 0.035 nan 8.250 nan 0.000 0.440 44 E N -0.341 119.810 120.200 -0.081 0.000 2.505 44 E HA 0.004 4.355 4.350 0.002 0.000 0.197 44 E C 0.507 177.065 176.600 -0.070 0.000 1.111 44 E CA 0.363 56.721 56.400 -0.070 0.000 0.887 44 E CB 0.060 29.706 29.700 -0.089 0.000 0.913 44 E HN 0.577 nan 8.360 nan 0.000 0.517 45 G N 1.726 110.482 108.800 -0.074 0.000 2.187 45 G HA2 -0.369 3.592 3.960 0.002 0.000 0.261 45 G HA3 -0.369 3.592 3.960 0.002 0.000 0.261 45 G C 1.037 175.894 174.900 -0.071 0.000 1.000 45 G CA 0.809 45.875 45.100 -0.056 0.000 0.718 45 G HN 0.188 nan 8.290 nan 0.000 0.519 46 K N -0.323 119.987 120.400 -0.150 0.000 2.025 46 K HA 0.085 4.406 4.320 0.002 0.000 0.207 46 K C 1.748 178.242 176.600 -0.176 0.000 1.049 46 K CA 1.717 57.890 56.287 -0.190 0.000 0.933 46 K CB -0.125 32.109 32.500 -0.443 0.000 0.714 46 K HN 0.876 nan 8.250 nan 0.000 0.438 47 I N -2.741 117.677 120.570 -0.252 0.000 3.108 47 I HA 0.420 4.591 4.170 0.002 0.000 0.312 47 I C -0.739 175.316 176.117 -0.102 0.000 1.095 47 I CA -0.901 60.265 61.300 -0.222 0.000 1.000 47 I CB 2.460 40.230 38.000 -0.383 0.000 1.229 47 I HN -0.284 nan 8.210 nan 0.000 0.454 48 S N 1.243 116.943 115.700 -0.000 0.000 2.569 48 S HA 0.460 4.931 4.470 0.002 0.000 0.280 48 S C -0.910 173.777 174.600 0.144 0.000 1.111 48 S CA -0.951 57.285 58.200 0.059 0.000 0.887 48 S CB 1.986 65.204 63.200 0.030 0.000 1.095 48 S HN 0.508 nan 8.310 nan 0.000 0.476 49 K N 1.947 122.421 120.400 0.123 0.000 2.298 49 K HA 0.472 4.793 4.320 0.002 0.000 0.280 49 K C -0.159 176.388 176.600 -0.089 0.000 1.032 49 K CA -0.061 56.208 56.287 -0.031 0.000 0.958 49 K CB 0.278 32.714 32.500 -0.107 0.000 0.978 49 K HN 0.550 nan 8.250 nan 0.000 0.472 50 I N -1.688 118.784 120.570 -0.164 0.000 3.170 50 I HA 0.639 4.810 4.170 0.002 0.000 0.312 50 I C 0.395 176.420 176.117 -0.154 0.000 1.085 50 I CA -1.163 60.061 61.300 -0.127 0.000 0.999 50 I CB 1.815 39.752 38.000 -0.106 0.000 1.233 50 I HN 0.562 nan 8.210 nan 0.000 0.467 51 G N 0.499 109.229 108.800 -0.117 0.000 2.857 51 G HA2 0.589 4.550 3.960 0.002 0.000 0.217 51 G HA3 0.589 4.550 3.960 0.002 0.000 0.217 51 G C -2.202 172.631 174.900 -0.112 0.000 1.357 51 G CA -0.893 44.138 45.100 -0.116 0.000 1.033 51 G HN 0.572 nan 8.290 nan 0.000 0.571 52 P HA 0.105 nan 4.420 nan 0.000 0.267 52 P C 1.037 178.279 177.300 -0.095 0.000 1.289 52 P CA 0.361 63.402 63.100 -0.097 0.000 0.866 52 P CB 0.661 32.308 31.700 -0.088 0.000 1.309 53 E N 0.005 120.153 120.200 -0.087 0.000 2.268 53 E HA -0.119 4.232 4.350 0.002 0.000 0.195 53 E C 0.542 177.080 176.600 -0.103 0.000 0.995 53 E CA 0.564 56.913 56.400 -0.085 0.000 0.836 53 E CB -1.035 28.625 29.700 -0.068 0.000 0.763 53 E HN 0.145 nan 8.360 nan 0.000 0.491 54 N N 2.662 121.301 118.700 -0.103 0.000 2.430 54 N HA 0.044 4.785 4.740 0.002 0.000 0.265 54 N C -1.729 173.670 175.510 -0.184 0.000 1.100 54 N CA -1.642 51.343 53.050 -0.109 0.000 0.961 54 N CB 1.374 39.827 38.487 -0.056 0.000 1.075 54 N HN -0.062 nan 8.380 nan 0.000 0.478 55 P HA 0.082 nan 4.420 nan 0.000 0.257 55 P C -0.792 176.178 177.300 -0.549 0.000 1.281 55 P CA 0.219 63.029 63.100 -0.484 0.000 0.826 55 P CB 0.030 31.369 31.700 -0.603 0.000 1.237 56 Y N 0.287 120.554 120.300 -0.054 0.000 2.534 56 Y HA 0.606 5.157 4.550 0.001 0.000 0.329 56 Y C 0.771 176.673 175.900 0.002 0.000 1.154 56 Y CA -0.768 57.323 58.100 -0.014 0.000 1.192 56 Y CB 0.998 39.446 38.460 -0.020 0.000 1.275 56 Y HN -0.176 nan 8.280 nan 0.000 0.491 57 N N -1.406 117.422 118.700 0.213 0.000 2.961 57 N HA 0.658 5.399 4.740 0.002 0.000 0.245 57 N C -1.998 173.586 175.510 0.124 0.000 1.404 57 N CA -0.570 52.561 53.050 0.134 0.000 0.880 57 N CB 2.110 40.639 38.487 0.070 0.000 1.461 57 N HN 0.609 nan 8.380 nan 0.000 0.510 58 T N 1.318 115.915 114.554 0.072 0.000 2.982 58 T HA 0.510 4.861 4.350 0.002 0.000 0.321 58 T C -2.977 171.678 174.700 -0.076 0.000 1.229 58 T CA -0.712 61.380 62.100 -0.013 0.000 1.044 58 T CB 2.279 71.048 68.868 -0.164 0.000 1.184 58 T HN 0.323 nan 8.240 nan 0.000 0.477 59 P HA 0.559 nan 4.420 nan 0.000 0.276 59 P C -0.954 176.147 177.300 -0.332 0.000 1.252 59 P CA -0.524 62.371 63.100 -0.341 0.000 0.802 59 P CB 1.033 32.373 31.700 -0.600 0.000 1.035 60 V N -1.570 118.103 119.914 -0.402 0.000 3.114 60 V HA 0.876 4.997 4.120 0.002 0.000 0.308 60 V C -0.745 175.286 176.094 -0.105 0.000 1.168 60 V CA -0.838 61.355 62.300 -0.178 0.000 1.015 60 V CB 1.673 33.408 31.823 -0.147 0.000 1.050 60 V HN 0.701 nan 8.190 nan 0.000 0.433 61 F N -0.286 119.504 119.950 -0.267 0.000 3.215 61 F HA 1.057 5.585 4.527 0.002 0.000 0.326 61 F C -0.482 175.300 175.800 -0.029 0.000 1.189 61 F CA -1.066 56.835 58.000 -0.165 0.000 0.905 61 F CB 0.669 39.617 39.000 -0.085 0.000 1.485 61 F HN 1.092 nan 8.300 nan 0.000 0.508 62 A N 0.431 123.274 122.820 0.038 0.000 2.479 62 A HA 0.952 5.273 4.320 0.002 0.000 0.296 62 A C -1.233 176.525 177.584 0.290 0.000 1.121 62 A CA -0.447 51.610 52.037 0.033 0.000 0.743 62 A CB 1.808 20.817 19.000 0.014 0.000 1.323 62 A HN 1.509 nan 8.150 nan 0.000 0.415 63 I N -2.409 118.421 120.570 0.434 0.000 2.913 63 I HA 0.664 4.835 4.170 0.002 0.000 0.302 63 I C -1.132 175.025 176.117 0.067 0.000 1.246 63 I CA -0.809 60.718 61.300 0.378 0.000 1.010 63 I CB 2.359 40.474 38.000 0.193 0.000 1.259 63 I HN 0.545 nan 8.210 nan 0.000 0.434 64 K N 4.127 124.354 120.400 -0.289 0.000 2.425 64 K HA 0.490 4.812 4.320 0.002 0.000 0.259 64 K C -0.834 175.601 176.600 -0.275 0.000 0.978 64 K CA -0.665 55.279 56.287 -0.570 0.000 0.883 64 K CB 1.599 33.455 32.500 -1.074 0.000 1.110 64 K HN 0.641 nan 8.250 nan 0.000 0.436 65 K N 1.955 122.226 120.400 -0.216 0.000 2.102 65 K HA 0.133 4.454 4.320 0.002 0.000 0.244 65 K C -0.148 176.370 176.600 -0.136 0.000 1.021 65 K CA -0.636 55.563 56.287 -0.146 0.000 0.913 65 K CB 0.539 32.958 32.500 -0.135 0.000 1.062 65 K HN 0.237 nan 8.250 nan 0.000 0.485 66 K N 1.147 121.486 120.400 -0.101 0.000 2.436 66 K HA -0.083 4.238 4.320 0.002 0.000 0.275 66 K C -0.618 175.923 176.600 -0.099 0.000 0.999 66 K CA 0.895 57.133 56.287 -0.083 0.000 0.980 66 K CB 0.135 32.607 32.500 -0.047 0.000 0.919 66 K HN 0.614 nan 8.250 nan 0.000 0.484 67 D N 0.364 120.712 120.400 -0.087 0.000 2.978 67 D HA -0.178 4.463 4.640 0.002 0.000 0.205 67 D C -1.102 175.136 176.300 -0.103 0.000 1.093 67 D CA 1.749 55.696 54.000 -0.089 0.000 1.006 67 D CB -0.764 39.978 40.800 -0.097 0.000 1.116 67 D HN 0.408 nan 8.370 nan 0.000 0.419 68 S N -1.137 114.489 115.700 -0.124 0.000 2.500 68 S HA 0.607 5.078 4.470 0.002 0.000 0.301 68 S C 0.404 174.898 174.600 -0.178 0.000 1.092 68 S CA -0.692 57.423 58.200 -0.141 0.000 1.030 68 S CB 2.247 65.356 63.200 -0.150 0.000 1.031 68 S HN 0.054 nan 8.310 nan 0.000 0.483 69 T N 2.637 117.093 114.554 -0.163 0.000 3.308 69 T HA 0.272 4.623 4.350 0.002 0.000 0.270 69 T C -0.337 174.243 174.700 -0.200 0.000 0.992 69 T CA -0.398 61.583 62.100 -0.199 0.000 0.931 69 T CB -0.043 68.752 68.868 -0.121 0.000 1.142 69 T HN 0.147 nan 8.240 nan 0.000 0.525 70 K N 0.798 121.072 120.400 -0.209 0.000 2.324 70 K HA 0.366 4.687 4.320 0.002 0.000 0.253 70 K C -1.049 175.452 176.600 -0.165 0.000 0.932 70 K CA -0.639 55.569 56.287 -0.130 0.000 0.799 70 K CB 1.922 34.394 32.500 -0.046 0.000 1.154 70 K HN 0.276 nan 8.250 nan 0.000 0.425 71 W N 2.238 123.530 121.300 -0.012 0.000 2.238 71 W HA 0.282 4.943 4.660 0.002 0.000 0.321 71 W C 0.961 177.465 176.519 -0.024 0.000 1.293 71 W CA -0.264 57.072 57.345 -0.016 0.000 1.204 71 W CB 0.691 30.145 29.460 -0.010 0.000 1.167 71 W HN 0.265 nan 8.180 nan 0.000 0.553 72 R N 4.036 124.667 120.500 0.218 0.000 2.387 72 R HA 0.256 4.597 4.340 0.002 0.000 0.314 72 R C -0.114 176.225 176.300 0.065 0.000 0.958 72 R CA -0.878 55.283 56.100 0.102 0.000 0.846 72 R CB 0.917 31.232 30.300 0.026 0.000 1.147 72 R HN 0.476 nan 8.270 nan 0.000 0.447 73 K N 3.685 124.111 120.400 0.043 0.000 2.355 73 K HA 0.093 4.415 4.320 0.002 0.000 0.270 73 K C -1.234 175.310 176.600 -0.093 0.000 1.003 73 K CA -0.219 56.053 56.287 -0.025 0.000 0.957 73 K CB 0.569 33.075 32.500 0.011 0.000 0.939 73 K HN 0.327 nan 8.250 nan 0.000 0.482 74 L N 5.016 126.096 121.223 -0.238 0.000 2.528 74 L HA 0.329 4.670 4.340 0.002 0.000 0.267 74 L C -1.580 175.149 176.870 -0.235 0.000 0.961 74 L CA -0.575 54.079 54.840 -0.310 0.000 0.866 74 L CB 1.631 43.276 42.059 -0.690 0.000 1.248 74 L HN 0.414 nan 8.230 nan 0.000 0.404 75 V N 3.594 123.448 119.914 -0.099 0.000 2.539 75 V HA 0.370 4.491 4.120 0.002 0.000 0.292 75 V C -0.121 175.964 176.094 -0.015 0.000 1.045 75 V CA -0.502 61.680 62.300 -0.197 0.000 0.945 75 V CB 1.773 33.279 31.823 -0.529 0.000 0.993 75 V HN 0.765 nan 8.190 nan 0.000 0.464 76 D N 2.658 123.058 120.400 -0.001 0.000 3.110 76 D HA 0.188 4.829 4.640 0.002 0.000 0.254 76 D C 0.692 177.044 176.300 0.087 0.000 1.283 76 D CA -0.303 53.806 54.000 0.182 0.000 0.944 76 D CB -0.316 40.692 40.800 0.347 0.000 1.066 76 D HN 0.386 nan 8.370 nan 0.000 0.496 77 F N 0.405 120.445 119.950 0.149 0.000 2.754 77 F HA 0.072 4.600 4.527 0.002 0.000 0.298 77 F C 2.276 178.164 175.800 0.147 0.000 1.234 77 F CA 0.200 58.277 58.000 0.128 0.000 1.460 77 F CB -0.301 38.778 39.000 0.131 0.000 1.120 77 F HN 0.204 nan 8.300 nan 0.000 0.592 78 R N 0.567 121.229 120.500 0.270 0.000 2.119 78 R HA -0.273 4.068 4.340 0.002 0.000 0.246 78 R C 2.151 178.558 176.300 0.178 0.000 1.146 78 R CA 2.030 58.237 56.100 0.177 0.000 0.962 78 R CB -0.158 30.177 30.300 0.058 0.000 0.863 78 R HN 0.214 nan 8.270 nan 0.000 0.442 79 E N -0.230 120.078 120.200 0.179 0.000 2.216 79 E HA -0.109 4.242 4.350 0.002 0.000 0.192 79 E C 1.604 178.322 176.600 0.197 0.000 0.988 79 E CA 0.524 57.021 56.400 0.162 0.000 0.834 79 E CB -0.058 29.727 29.700 0.142 0.000 0.772 79 E HN 0.278 nan 8.360 nan 0.000 0.479 80 L N 0.618 121.996 121.223 0.259 0.000 2.131 80 L HA 0.013 4.354 4.340 0.002 0.000 0.206 80 L C 1.460 178.532 176.870 0.337 0.000 1.087 80 L CA 1.537 56.518 54.840 0.235 0.000 0.767 80 L CB -0.702 41.508 42.059 0.252 0.000 0.917 80 L HN 0.089 nan 8.230 nan 0.000 0.441 81 N N 0.363 119.318 118.700 0.425 0.000 2.069 81 N HA -0.231 4.510 4.740 0.002 0.000 0.191 81 N C 1.769 177.627 175.510 0.580 0.000 1.031 81 N CA 1.629 55.017 53.050 0.564 0.000 0.852 81 N CB -0.213 38.474 38.487 0.334 0.000 1.018 81 N HN 0.452 nan 8.380 nan 0.000 0.423 82 K N 0.796 121.412 120.400 0.360 0.000 2.103 82 K HA -0.031 4.290 4.320 0.002 0.000 0.207 82 K C 1.925 178.639 176.600 0.189 0.000 1.048 82 K CA 0.968 57.411 56.287 0.261 0.000 0.930 82 K CB -0.004 32.596 32.500 0.166 0.000 0.716 82 K HN 0.212 nan 8.250 nan 0.000 0.444 83 R N -0.012 120.594 120.500 0.176 0.000 2.276 83 R HA -0.011 4.330 4.340 0.002 0.000 0.196 83 R C 1.289 177.647 176.300 0.097 0.000 0.961 83 R CA 1.243 57.400 56.100 0.095 0.000 1.024 83 R CB 0.227 30.553 30.300 0.044 0.000 0.940 83 R HN 0.231 nan 8.270 nan 0.000 0.480 84 T N -2.827 111.868 114.554 0.235 0.000 3.215 84 T HA 0.073 4.424 4.350 0.002 0.000 0.271 84 T C 1.332 176.061 174.700 0.047 0.000 1.012 84 T CA -0.433 61.825 62.100 0.264 0.000 0.899 84 T CB 0.775 69.978 68.868 0.558 0.000 1.089 84 T HN 0.072 nan 8.240 nan 0.000 0.552 85 Q N 1.707 121.383 119.800 -0.207 0.000 2.050 85 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 85 Q C 1.899 177.322 176.000 -0.963 0.000 0.980 85 Q CA 2.269 57.471 55.803 -1.002 0.000 0.840 85 Q CB -0.367 28.049 28.738 -0.536 0.000 0.898 85 Q HN 0.568 nan 8.270 nan 0.000 0.424 86 D N -0.715 119.430 120.400 -0.425 0.000 2.190 86 D HA -0.212 4.429 4.640 0.002 0.000 0.200 86 D C 1.537 177.692 176.300 -0.242 0.000 0.992 86 D CA 1.202 55.029 54.000 -0.287 0.000 0.854 86 D CB -0.244 40.477 40.800 -0.133 0.000 0.936 86 D HN 0.367 nan 8.370 nan 0.000 0.462 87 F N 0.769 120.514 119.950 -0.342 0.000 2.051 87 F HA -0.093 4.435 4.527 0.002 0.000 0.296 87 F C 1.827 177.505 175.800 -0.203 0.000 1.122 87 F CA 1.900 59.771 58.000 -0.215 0.000 1.201 87 F CB -0.591 38.348 39.000 -0.101 0.000 0.978 87 F HN 0.265 nan 8.300 nan 0.000 0.472 88 W N 0.049 121.271 121.300 -0.131 0.000 3.290 88 W HA 0.203 4.864 4.660 0.002 0.000 0.287 88 W C 1.193 177.601 176.519 -0.184 0.000 1.288 88 W CA 0.633 57.797 57.345 -0.302 0.000 1.725 88 W CB -0.971 28.316 29.460 -0.287 0.000 1.103 88 W HN 0.283 nan 8.180 nan 0.000 0.670 89 E N 0.823 120.766 120.200 -0.428 0.000 2.511 89 E HA 0.048 4.399 4.350 0.002 0.000 0.209 89 E C 1.107 177.608 176.600 -0.165 0.000 0.986 89 E CA 0.248 56.516 56.400 -0.220 0.000 0.974 89 E CB 0.651 30.043 29.700 -0.513 0.000 1.030 89 E HN 0.055 nan 8.360 nan 0.000 0.490 90 V N 0.117 119.902 119.914 -0.216 0.000 3.449 90 V HA -0.043 4.078 4.120 0.002 0.000 0.208 90 V C 1.871 177.874 176.094 -0.152 0.000 1.269 90 V CA -0.038 62.172 62.300 -0.150 0.000 1.301 90 V CB -0.069 31.669 31.823 -0.141 0.000 1.306 90 V HN 0.040 nan 8.190 nan 0.000 0.531 91 Q N 1.204 120.889 119.800 -0.193 0.000 1.985 91 Q HA -0.070 4.271 4.340 0.002 0.000 0.207 91 Q C 0.776 176.632 176.000 -0.240 0.000 0.996 91 Q CA 1.548 57.231 55.803 -0.200 0.000 0.851 91 Q CB -0.365 28.233 28.738 -0.232 0.000 0.921 91 Q HN 0.478 nan 8.270 nan 0.000 0.418 92 L N 0.752 121.753 121.223 -0.370 0.000 2.384 92 L HA 0.553 4.894 4.340 0.002 0.000 0.261 92 L C -0.090 176.657 176.870 -0.204 0.000 1.024 92 L CA -0.699 53.960 54.840 -0.302 0.000 0.899 92 L CB 1.561 43.366 42.059 -0.424 0.000 1.243 92 L HN 0.008 nan 8.230 nan 0.000 0.449 93 G N 2.604 111.345 108.800 -0.099 0.000 2.417 93 G HA2 0.593 4.554 3.960 0.002 0.000 0.320 93 G HA3 0.593 4.554 3.960 0.002 0.000 0.320 93 G C -0.637 174.277 174.900 0.024 0.000 1.204 93 G CA -0.549 44.548 45.100 -0.006 0.000 0.923 93 G HN 0.278 nan 8.290 nan 0.000 0.466 94 I N 4.415 125.007 120.570 0.037 0.000 2.581 94 I HA 0.149 4.320 4.170 0.002 0.000 0.285 94 I C -1.215 175.013 176.117 0.184 0.000 1.129 94 I CA -1.363 59.967 61.300 0.051 0.000 1.397 94 I CB 0.929 38.905 38.000 -0.041 0.000 1.399 94 I HN 0.301 nan 8.210 nan 0.000 0.537 95 P HA 0.073 nan 4.420 nan 0.000 0.279 95 P C -0.866 176.684 177.300 0.418 0.000 1.239 95 P CA -0.234 63.010 63.100 0.240 0.000 0.789 95 P CB 0.740 32.522 31.700 0.138 0.000 0.933 96 H N 4.671 123.873 119.070 0.219 0.000 2.556 96 H HA 0.292 4.849 4.556 0.002 0.000 0.310 96 H C -1.999 173.279 175.328 -0.083 0.000 1.057 96 H CA -1.810 54.216 56.048 -0.036 0.000 1.264 96 H CB 1.175 30.802 29.762 -0.225 0.000 1.404 96 H HN 0.326 nan 8.280 nan 0.000 0.462 97 P HA 0.166 nan 4.420 nan 0.000 0.292 97 P C 0.200 177.151 177.300 -0.582 0.000 1.287 97 P CA -0.480 62.398 63.100 -0.370 0.000 0.800 97 P CB 1.549 33.137 31.700 -0.186 0.000 0.945 98 A N 3.349 125.984 122.820 -0.307 0.000 2.248 98 A HA 0.048 4.369 4.320 0.002 0.000 0.210 98 A C 2.007 179.473 177.584 -0.196 0.000 1.174 98 A CA 1.340 53.239 52.037 -0.230 0.000 0.750 98 A CB -1.166 17.781 19.000 -0.089 0.000 0.780 98 A HN 0.674 nan 8.150 nan 0.000 0.478 99 G N 1.277 109.960 108.800 -0.196 0.000 2.552 99 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 99 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 99 G C 1.462 176.295 174.900 -0.111 0.000 1.240 99 G CA 1.146 46.172 45.100 -0.123 0.000 0.796 99 G HN 0.862 nan 8.290 nan 0.000 0.568 100 L N 0.186 121.338 121.223 -0.119 0.000 2.447 100 L HA 0.085 4.426 4.340 0.002 0.000 0.225 100 L C 2.554 179.364 176.870 -0.100 0.000 1.148 100 L CA 2.062 56.856 54.840 -0.077 0.000 0.808 100 L CB -0.636 41.411 42.059 -0.020 0.000 0.928 100 L HN 0.394 nan 8.230 nan 0.000 0.448 101 K N 1.607 121.934 120.400 -0.121 0.000 2.103 101 K HA -0.181 4.141 4.320 0.002 0.000 0.207 101 K C 1.840 178.382 176.600 -0.096 0.000 1.048 101 K CA 1.756 57.986 56.287 -0.094 0.000 0.930 101 K CB -0.088 32.336 32.500 -0.128 0.000 0.716 101 K HN 0.418 nan 8.250 nan 0.000 0.444 102 K N 0.375 120.720 120.400 -0.092 0.000 2.211 102 K HA 0.048 4.369 4.320 0.002 0.000 0.201 102 K C 0.398 176.946 176.600 -0.085 0.000 1.052 102 K CA 0.057 56.297 56.287 -0.079 0.000 0.973 102 K CB 0.123 32.589 32.500 -0.057 0.000 0.766 102 K HN -0.088 nan 8.250 nan 0.000 0.466 103 K N 1.848 122.201 120.400 -0.078 0.000 2.508 103 K HA -0.114 4.208 4.320 0.002 0.000 0.273 103 K C 0.816 177.356 176.600 -0.099 0.000 0.964 103 K CA 0.681 56.931 56.287 -0.062 0.000 0.948 103 K CB 0.330 32.814 32.500 -0.028 0.000 0.917 103 K HN -0.075 nan 8.250 nan 0.000 0.512 104 K N -0.233 120.122 120.400 -0.075 0.000 2.361 104 K HA 0.091 4.412 4.320 0.002 0.000 0.196 104 K C -0.595 175.956 176.600 -0.081 0.000 1.039 104 K CA 0.432 56.663 56.287 -0.092 0.000 1.001 104 K CB 0.387 32.844 32.500 -0.071 0.000 0.795 104 K HN 0.419 nan 8.250 nan 0.000 0.495 105 S N -0.338 115.290 115.700 -0.120 0.000 2.543 105 S HA 0.367 4.838 4.470 0.002 0.000 0.273 105 S C -1.644 172.821 174.600 -0.226 0.000 1.152 105 S CA -0.879 57.183 58.200 -0.231 0.000 0.910 105 S CB 2.220 65.161 63.200 -0.431 0.000 1.105 105 S HN -0.093 nan 8.310 nan 0.000 0.465 106 V N 2.516 122.307 119.914 -0.206 0.000 2.656 106 V HA 0.692 4.813 4.120 0.002 0.000 0.307 106 V C -0.184 175.926 176.094 0.026 0.000 1.051 106 V CA -0.446 61.858 62.300 0.007 0.000 0.893 106 V CB 2.294 34.146 31.823 0.048 0.000 0.999 106 V HN 0.879 nan 8.190 nan 0.000 0.426 107 T N 3.291 117.961 114.554 0.194 0.000 2.912 107 T HA 0.675 5.026 4.350 0.002 0.000 0.288 107 T C -0.730 174.040 174.700 0.117 0.000 1.030 107 T CA -0.431 61.801 62.100 0.220 0.000 1.020 107 T CB 1.937 71.001 68.868 0.326 0.000 1.056 107 T HN 0.377 nan 8.240 nan 0.000 0.480 108 V N 4.033 124.034 119.914 0.144 0.000 2.409 108 V HA 0.484 4.605 4.120 0.002 0.000 0.291 108 V C -0.825 175.227 176.094 -0.071 0.000 1.020 108 V CA -0.930 61.298 62.300 -0.121 0.000 0.848 108 V CB 1.405 33.101 31.823 -0.212 0.000 0.990 108 V HN 0.595 nan 8.190 nan 0.000 0.430 109 L N 3.150 124.283 121.223 -0.150 0.000 2.329 109 L HA 0.478 4.819 4.340 0.002 0.000 0.279 109 L C 0.119 176.899 176.870 -0.151 0.000 1.014 109 L CA -0.213 54.544 54.840 -0.137 0.000 0.814 109 L CB 1.528 43.506 42.059 -0.135 0.000 1.257 109 L HN 0.679 nan 8.230 nan 0.000 0.424 110 D N 1.550 121.863 120.400 -0.146 0.000 2.688 110 D HA 0.088 4.729 4.640 0.002 0.000 0.228 110 D C 1.315 177.498 176.300 -0.194 0.000 1.116 110 D CA -0.110 53.800 54.000 -0.150 0.000 1.023 110 D CB 0.314 41.032 40.800 -0.136 0.000 1.100 110 D HN 0.356 nan 8.370 nan 0.000 0.487 111 V N 0.526 120.308 119.914 -0.220 0.000 3.444 111 V HA 0.125 4.246 4.120 0.002 0.000 0.271 111 V C 2.098 177.883 176.094 -0.514 0.000 1.188 111 V CA 1.037 63.159 62.300 -0.297 0.000 1.168 111 V CB -0.522 31.151 31.823 -0.252 0.000 0.810 111 V HN 0.358 nan 8.190 nan 0.000 0.500 112 G N 0.604 109.110 108.800 -0.489 0.000 2.475 112 G HA2 -0.337 3.624 3.960 0.002 0.000 0.220 112 G HA3 -0.337 3.624 3.960 0.002 0.000 0.220 112 G C 1.338 175.658 174.900 -0.967 0.000 1.125 112 G CA 0.963 45.618 45.100 -0.741 0.000 0.755 112 G HN 0.598 nan 8.290 nan 0.000 0.565 113 D N 1.210 121.227 120.400 -0.639 0.000 2.311 113 D HA -0.076 4.565 4.640 0.002 0.000 0.212 113 D C 2.596 178.535 176.300 -0.603 0.000 0.972 113 D CA 0.952 54.601 54.000 -0.585 0.000 0.887 113 D CB -0.148 40.495 40.800 -0.261 0.000 0.915 113 D HN 0.284 nan 8.370 nan 0.000 0.497 114 A N -0.101 122.266 122.820 -0.756 0.000 1.978 114 A HA -0.218 4.103 4.320 0.002 0.000 0.220 114 A C 1.753 178.947 177.584 -0.649 0.000 1.170 114 A CA 1.140 52.747 52.037 -0.718 0.000 0.636 114 A CB -0.955 17.417 19.000 -1.048 0.000 0.810 114 A HN 0.323 nan 8.150 nan 0.000 0.448 115 Y N -1.427 118.511 120.300 -0.603 0.000 2.314 115 Y HA -0.056 4.496 4.550 0.002 0.000 0.293 115 Y C 1.860 177.709 175.900 -0.086 0.000 1.129 115 Y CA 0.046 57.888 58.100 -0.430 0.000 1.201 115 Y CB -0.985 37.239 38.460 -0.393 0.000 0.999 115 Y HN 0.320 nan 8.280 nan 0.000 0.541 116 F N -0.116 119.881 119.950 0.079 0.000 2.411 116 F HA -0.203 4.325 4.527 0.002 0.000 0.299 116 F C 2.249 178.107 175.800 0.097 0.000 1.077 116 F CA 0.834 58.899 58.000 0.109 0.000 1.439 116 F CB -1.203 37.843 39.000 0.076 0.000 1.085 116 F HN -0.032 nan 8.300 nan 0.000 0.564 117 S N -0.930 114.910 115.700 0.234 0.000 2.395 117 S HA 0.015 4.487 4.470 0.002 0.000 0.225 117 S C 0.944 175.669 174.600 0.208 0.000 1.027 117 S CA 0.231 58.548 58.200 0.196 0.000 0.965 117 S CB -0.118 63.184 63.200 0.170 0.000 0.812 117 S HN -0.032 nan 8.310 nan 0.000 0.482 118 V N 4.929 124.983 119.914 0.233 0.000 2.607 118 V HA 0.288 4.409 4.120 0.002 0.000 0.289 118 V C -2.162 174.063 176.094 0.217 0.000 1.053 118 V CA -2.039 60.396 62.300 0.226 0.000 0.996 118 V CB 0.983 32.959 31.823 0.255 0.000 0.995 118 V HN 0.207 nan 8.190 nan 0.000 0.476 119 P HA 0.300 nan 4.420 nan 0.000 0.282 119 P C -0.745 176.669 177.300 0.189 0.000 1.249 119 P CA -0.428 62.778 63.100 0.177 0.000 0.806 119 P CB 1.533 33.317 31.700 0.140 0.000 0.984 120 L N 2.055 123.401 121.223 0.206 0.000 2.375 120 L HA 0.263 4.604 4.340 0.002 0.000 0.271 120 L C 0.822 177.802 176.870 0.183 0.000 1.107 120 L CA -0.549 54.423 54.840 0.220 0.000 0.806 120 L CB 0.759 42.971 42.059 0.256 0.000 1.146 120 L HN 0.414 nan 8.230 nan 0.000 0.447 121 D N 1.478 121.984 120.400 0.177 0.000 2.478 121 D HA -0.147 4.494 4.640 0.002 0.000 0.234 121 D C 0.857 177.246 176.300 0.149 0.000 1.154 121 D CA 0.426 54.515 54.000 0.147 0.000 0.874 121 D CB 1.028 41.905 40.800 0.128 0.000 1.198 121 D HN 0.551 nan 8.370 nan 0.000 0.455 122 E N 1.676 121.943 120.200 0.113 0.000 2.047 122 E HA -0.171 4.180 4.350 0.002 0.000 0.191 122 E C 0.980 177.630 176.600 0.083 0.000 0.987 122 E CA 1.809 58.262 56.400 0.089 0.000 0.799 122 E CB -0.087 29.654 29.700 0.067 0.000 0.752 122 E HN 0.571 nan 8.360 nan 0.000 0.449 123 D N -0.166 120.293 120.400 0.098 0.000 2.097 123 D HA -0.172 4.470 4.640 0.002 0.000 0.195 123 D C 1.559 177.942 176.300 0.138 0.000 0.989 123 D CA 1.082 55.141 54.000 0.097 0.000 0.827 123 D CB -0.585 40.285 40.800 0.116 0.000 0.966 123 D HN 0.253 nan 8.370 nan 0.000 0.456 124 F N 1.331 121.310 119.950 0.048 0.000 2.494 124 F HA -0.015 4.512 4.527 0.002 0.000 0.298 124 F C 2.038 177.875 175.800 0.061 0.000 1.106 124 F CA 0.746 58.800 58.000 0.089 0.000 1.452 124 F CB 0.063 39.003 39.000 -0.100 0.000 1.085 124 F HN -0.201 nan 8.300 nan 0.000 0.569 125 R N 0.830 121.341 120.500 0.018 0.000 2.096 125 R HA -0.200 4.141 4.340 0.002 0.000 0.235 125 R C 2.372 178.578 176.300 -0.156 0.000 1.127 125 R CA 1.806 57.885 56.100 -0.036 0.000 0.968 125 R CB -0.347 29.985 30.300 0.054 0.000 0.861 125 R HN 0.396 nan 8.270 nan 0.000 0.440 126 K N -0.243 119.999 120.400 -0.263 0.000 2.189 126 K HA -0.230 4.091 4.320 0.002 0.000 0.207 126 K C 1.234 177.572 176.600 -0.437 0.000 1.046 126 K CA 1.964 58.047 56.287 -0.340 0.000 0.928 126 K CB -0.547 31.678 32.500 -0.458 0.000 0.720 126 K HN 0.281 nan 8.250 nan 0.000 0.458 127 Y N 2.223 122.227 120.300 -0.493 0.000 2.583 127 Y HA -0.022 4.529 4.550 0.002 0.000 0.293 127 Y C 2.092 177.824 175.900 -0.280 0.000 1.157 127 Y CA 1.081 58.817 58.100 -0.607 0.000 1.315 127 Y CB -0.211 37.621 38.460 -1.047 0.000 1.021 127 Y HN 0.315 nan 8.280 nan 0.000 0.536 128 T N -2.444 112.103 114.554 -0.011 0.000 3.144 128 T HA 0.479 4.830 4.350 0.002 0.000 0.249 128 T C 0.906 175.892 174.700 0.477 0.000 1.089 128 T CA -0.021 62.273 62.100 0.323 0.000 0.989 128 T CB -0.521 68.526 68.868 0.299 0.000 0.992 128 T HN 0.211 nan 8.240 nan 0.000 0.540 129 A N 1.887 124.878 122.820 0.286 0.000 2.520 129 A HA 0.523 4.844 4.320 0.002 0.000 0.235 129 A C -0.037 177.760 177.584 0.356 0.000 1.065 129 A CA -0.290 51.903 52.037 0.259 0.000 0.764 129 A CB -0.457 18.616 19.000 0.123 0.000 1.002 129 A HN 0.807 nan 8.150 nan 0.000 0.502 130 F N -1.566 118.431 119.950 0.078 0.000 2.654 130 F HA 0.733 5.261 4.527 0.002 0.000 0.308 130 F C -0.563 175.242 175.800 0.008 0.000 1.108 130 F CA -0.887 57.125 58.000 0.021 0.000 0.957 130 F CB 1.227 40.238 39.000 0.019 0.000 1.309 130 F HN 0.324 nan 8.300 nan 0.000 0.446 131 T N 3.504 118.077 114.554 0.031 0.000 2.840 131 T HA 0.570 4.921 4.350 0.002 0.000 0.287 131 T C -0.358 174.327 174.700 -0.025 0.000 0.991 131 T CA -0.370 61.670 62.100 -0.099 0.000 0.964 131 T CB 1.031 69.843 68.868 -0.095 0.000 0.954 131 T HN 0.584 nan 8.240 nan 0.000 0.438 132 I N 6.614 127.161 120.570 -0.039 0.000 2.371 132 I HA 0.283 4.454 4.170 0.002 0.000 0.290 132 I C -1.673 174.419 176.117 -0.042 0.000 1.028 132 I CA -2.117 59.191 61.300 0.014 0.000 1.345 132 I CB 1.158 39.204 38.000 0.077 0.000 1.407 132 I HN 0.337 nan 8.210 nan 0.000 0.501 133 P HA 0.179 nan 4.420 nan 0.000 0.279 133 P C -0.923 176.351 177.300 -0.043 0.000 1.276 133 P CA -0.418 62.654 63.100 -0.047 0.000 0.801 133 P CB 1.329 33.004 31.700 -0.043 0.000 1.127 134 S N -0.656 115.019 115.700 -0.042 0.000 2.542 134 S HA 0.509 4.980 4.470 0.002 0.000 0.293 134 S C 0.077 174.656 174.600 -0.036 0.000 1.089 134 S CA -0.962 57.214 58.200 -0.040 0.000 0.961 134 S CB 0.501 63.676 63.200 -0.042 0.000 1.062 134 S HN 0.271 nan 8.310 nan 0.000 0.483 135 I N 2.841 123.390 120.570 -0.035 0.000 2.710 135 I HA 0.057 4.228 4.170 0.002 0.000 0.286 135 I C 1.368 177.468 176.117 -0.028 0.000 1.181 135 I CA 0.266 61.547 61.300 -0.032 0.000 1.430 135 I CB -0.324 37.657 38.000 -0.032 0.000 1.367 135 I HN 1.067 nan 8.210 nan 0.000 0.577 136 N N 4.906 123.591 118.700 -0.025 0.000 2.627 136 N HA -0.312 4.429 4.740 0.002 0.000 0.248 136 N C -0.163 175.333 175.510 -0.024 0.000 1.173 136 N CA 1.229 54.266 53.050 -0.022 0.000 0.741 136 N CB -0.911 37.565 38.487 -0.020 0.000 1.128 136 N HN 0.854 nan 8.380 nan 0.000 0.562 137 N N -1.086 117.598 118.700 -0.027 0.000 2.708 137 N HA -0.205 4.536 4.740 0.002 0.000 0.255 137 N C 0.139 175.632 175.510 -0.030 0.000 1.046 137 N CA 1.091 54.123 53.050 -0.029 0.000 0.715 137 N CB -0.741 37.730 38.487 -0.027 0.000 0.895 137 N HN 0.679 nan 8.380 nan 0.000 0.545 138 E N -0.308 119.873 120.200 -0.031 0.000 2.072 138 E HA -0.085 4.266 4.350 0.002 0.000 0.191 138 E C 1.098 177.678 176.600 -0.034 0.000 0.985 138 E CA 1.224 57.607 56.400 -0.030 0.000 0.801 138 E CB 0.193 29.876 29.700 -0.029 0.000 0.750 138 E HN 0.491 nan 8.360 nan 0.000 0.452 139 T N 0.124 114.654 114.554 -0.040 0.000 2.883 139 T HA 0.287 4.638 4.350 0.002 0.000 0.301 139 T C -2.851 171.816 174.700 -0.056 0.000 1.158 139 T CA -2.269 59.803 62.100 -0.048 0.000 1.007 139 T CB 1.862 70.698 68.868 -0.053 0.000 1.186 139 T HN -0.214 nan 8.240 nan 0.000 0.499 140 P HA 0.257 nan 4.420 nan 0.000 0.267 140 P C 0.590 177.836 177.300 -0.090 0.000 1.205 140 P CA -0.003 63.055 63.100 -0.071 0.000 0.765 140 P CB 0.063 31.719 31.700 -0.072 0.000 0.828 141 G N 4.211 112.956 108.800 -0.091 0.000 2.257 141 G HA2 0.093 4.054 3.960 0.002 0.000 0.235 141 G HA3 0.093 4.054 3.960 0.002 0.000 0.235 141 G C 0.282 175.077 174.900 -0.174 0.000 1.225 141 G CA -0.443 44.589 45.100 -0.115 0.000 0.878 141 G HN 0.433 nan 8.290 nan 0.000 0.505 142 I N 1.554 121.991 120.570 -0.222 0.000 2.472 142 I HA 0.367 4.538 4.170 0.002 0.000 0.290 142 I C 0.737 176.543 176.117 -0.519 0.000 1.016 142 I CA -0.309 60.761 61.300 -0.383 0.000 1.348 142 I CB 1.296 39.026 38.000 -0.450 0.000 1.417 142 I HN 0.458 nan 8.210 nan 0.000 0.521 143 R N 5.015 125.144 120.500 -0.618 0.000 2.562 143 R HA 0.662 5.003 4.340 0.002 0.000 0.298 143 R C -1.493 174.354 176.300 -0.754 0.000 0.961 143 R CA -0.568 55.177 56.100 -0.591 0.000 0.881 143 R CB 2.028 32.126 30.300 -0.337 0.000 1.159 143 R HN 0.409 nan 8.270 nan 0.000 0.450 144 Y N 0.199 120.069 120.300 -0.717 0.000 2.638 144 Y HA 0.348 4.899 4.550 0.002 0.000 0.339 144 Y C -0.417 175.221 175.900 -0.437 0.000 1.084 144 Y CA -0.998 56.711 58.100 -0.651 0.000 1.068 144 Y CB 2.238 40.169 38.460 -0.881 0.000 1.294 144 Y HN 0.469 nan 8.280 nan 0.000 0.480 145 Q N -0.162 119.700 119.800 0.104 0.000 2.377 145 Q HA 0.510 4.851 4.340 0.002 0.000 0.279 145 Q C -2.099 174.063 176.000 0.271 0.000 1.049 145 Q CA -1.085 54.883 55.803 0.275 0.000 0.825 145 Q CB 2.022 30.846 28.738 0.144 0.000 1.401 145 Q HN 0.616 nan 8.270 nan 0.000 0.404 146 Y N 1.420 121.887 120.300 0.278 0.000 2.379 146 Y HA 0.151 4.702 4.550 0.002 0.000 0.337 146 Y C 0.544 176.529 175.900 0.142 0.000 1.238 146 Y CA 0.511 58.736 58.100 0.208 0.000 1.405 146 Y CB 1.001 39.598 38.460 0.227 0.000 1.310 146 Y HN 0.803 nan 8.280 nan 0.000 0.569 147 N N -0.330 118.528 118.700 0.263 0.000 2.159 147 N HA 0.216 4.957 4.740 0.002 0.000 0.217 147 N C -1.349 174.294 175.510 0.223 0.000 1.223 147 N CA -0.013 53.149 53.050 0.188 0.000 0.896 147 N CB 1.159 39.711 38.487 0.108 0.000 1.064 147 N HN 0.311 nan 8.380 nan 0.000 0.518 148 V N -2.341 117.765 119.914 0.320 0.000 3.130 148 V HA 0.507 4.629 4.120 0.002 0.000 0.310 148 V C -0.338 175.993 176.094 0.395 0.000 1.158 148 V CA -1.382 61.120 62.300 0.337 0.000 1.029 148 V CB 1.483 33.511 31.823 0.342 0.000 1.057 148 V HN -0.087 nan 8.190 nan 0.000 0.436 149 L N 3.729 125.150 121.223 0.330 0.000 2.640 149 L HA 0.243 4.584 4.340 0.002 0.000 0.280 149 L C -1.991 175.030 176.870 0.251 0.000 1.229 149 L CA -0.533 54.463 54.840 0.261 0.000 0.919 149 L CB 0.211 42.364 42.059 0.155 0.000 1.168 149 L HN 0.588 nan 8.230 nan 0.000 0.496 150 P HA 0.186 nan 4.420 nan 0.000 0.290 150 P C -1.477 175.783 177.300 -0.066 0.000 1.283 150 P CA -0.903 62.075 63.100 -0.204 0.000 0.869 150 P CB 1.147 32.280 31.700 -0.945 0.000 1.100 151 Q N 0.739 120.554 119.800 0.026 0.000 2.348 151 Q HA 0.422 4.763 4.340 0.002 0.000 0.251 151 Q C 0.898 176.971 176.000 0.121 0.000 1.113 151 Q CA 0.569 56.403 55.803 0.051 0.000 0.902 151 Q CB -0.097 28.648 28.738 0.012 0.000 1.333 151 Q HN 0.909 nan 8.270 nan 0.000 0.457 152 G N 2.476 111.340 108.800 0.107 0.000 2.624 152 G HA2 -0.188 3.773 3.960 0.002 0.000 0.190 152 G HA3 -0.188 3.773 3.960 0.002 0.000 0.190 152 G C -0.811 174.210 174.900 0.202 0.000 1.008 152 G CA -0.801 44.423 45.100 0.206 0.000 0.731 152 G HN 0.574 nan 8.290 nan 0.000 0.478 153 W N 3.548 124.725 121.300 -0.205 0.000 2.287 153 W HA 0.687 5.348 4.660 0.001 0.000 0.313 153 W C 1.035 177.341 176.519 -0.356 0.000 1.267 153 W CA -0.717 56.421 57.345 -0.346 0.000 1.201 153 W CB 0.894 30.004 29.460 -0.583 0.000 1.196 153 W HN 0.020 nan 8.180 nan 0.000 0.536 154 K N 3.192 123.179 120.400 -0.689 0.000 2.362 154 K HA -0.046 4.275 4.320 0.002 0.000 0.200 154 K C 1.985 177.807 176.600 -1.296 0.000 1.046 154 K CA 1.121 56.742 56.287 -1.110 0.000 0.952 154 K CB -0.143 31.291 32.500 -1.777 0.000 0.753 154 K HN 0.763 nan 8.250 nan 0.000 0.466 155 G N 0.507 107.951 108.800 -2.259 0.000 2.484 155 G HA2 -0.171 3.790 3.960 0.002 0.000 0.218 155 G HA3 -0.171 3.790 3.960 0.002 0.000 0.218 155 G C 1.448 175.393 174.900 -1.591 0.000 1.130 155 G CA 0.356 44.121 45.100 -2.226 0.000 0.784 155 G HN 0.136 nan 8.290 nan 0.000 0.543 156 S N 1.490 116.420 115.700 -1.282 0.000 2.345 156 S HA -0.044 4.427 4.470 0.002 0.000 0.220 156 S C 0.017 174.105 174.600 -0.854 0.000 1.031 156 S CA 1.199 58.929 58.200 -0.784 0.000 0.996 156 S CB -0.712 62.041 63.200 -0.745 0.000 0.882 156 S HN 0.248 nan 8.310 nan 0.000 0.445 157 P HA 0.037 nan 4.420 nan 0.000 0.222 157 P C 1.190 178.296 177.300 -0.323 0.000 1.147 157 P CA 1.078 63.847 63.100 -0.551 0.000 0.790 157 P CB -0.053 31.387 31.700 -0.435 0.000 0.780 158 A N -0.537 122.041 122.820 -0.403 0.000 1.898 158 A HA -0.159 4.162 4.320 0.002 0.000 0.216 158 A C 2.020 179.471 177.584 -0.220 0.000 1.181 158 A CA 1.314 53.169 52.037 -0.305 0.000 0.620 158 A CB -1.300 17.462 19.000 -0.397 0.000 0.819 158 A HN 0.027 nan 8.150 nan 0.000 0.442 159 I N -1.654 118.815 120.570 -0.170 0.000 2.163 159 I HA -0.143 4.028 4.170 0.002 0.000 0.240 159 I C 2.285 178.434 176.117 0.052 0.000 1.081 159 I CA 1.193 62.478 61.300 -0.025 0.000 1.353 159 I CB -1.559 36.473 38.000 0.054 0.000 1.054 159 I HN 0.391 nan 8.210 nan 0.000 0.407 160 F N 2.138 122.041 119.950 -0.078 0.000 2.373 160 F HA -0.211 4.317 4.527 0.002 0.000 0.300 160 F C 2.543 178.335 175.800 -0.015 0.000 1.080 160 F CA 1.088 59.096 58.000 0.014 0.000 1.417 160 F CB -0.304 38.791 39.000 0.158 0.000 1.070 160 F HN 0.114 nan 8.300 nan 0.000 0.546 161 Q N 0.488 120.271 119.800 -0.027 0.000 2.118 161 Q HA -0.239 4.102 4.340 0.002 0.000 0.211 161 Q C 2.401 178.285 176.000 -0.193 0.000 0.998 161 Q CA 2.283 58.020 55.803 -0.110 0.000 0.872 161 Q CB -0.840 27.841 28.738 -0.096 0.000 0.925 161 Q HN 0.450 nan 8.270 nan 0.000 0.414 162 S N 0.049 115.648 115.700 -0.167 0.000 2.359 162 S HA -0.164 4.307 4.470 0.002 0.000 0.223 162 S C 2.156 176.611 174.600 -0.241 0.000 1.039 162 S CA 1.564 59.671 58.200 -0.155 0.000 1.042 162 S CB -0.389 62.755 63.200 -0.094 0.000 0.915 162 S HN 0.334 nan 8.310 nan 0.000 0.439 163 S N 1.386 116.842 115.700 -0.406 0.000 2.336 163 S HA -0.037 4.434 4.470 0.002 0.000 0.214 163 S C 1.945 176.141 174.600 -0.673 0.000 1.032 163 S CA 1.398 59.264 58.200 -0.558 0.000 1.001 163 S CB -0.503 62.206 63.200 -0.819 0.000 0.953 163 S HN 0.351 nan 8.310 nan 0.000 0.430 164 M N 2.289 121.256 119.600 -1.055 0.000 2.124 164 M HA -0.215 4.266 4.480 0.002 0.000 0.253 164 M C 2.124 178.209 176.300 -0.360 0.000 1.077 164 M CA 2.382 57.336 55.300 -0.578 0.000 1.085 164 M CB -1.431 31.025 32.600 -0.239 0.000 1.320 164 M HN 0.573 nan 8.290 nan 0.000 0.404 165 T N -2.071 112.311 114.554 -0.286 0.000 2.684 165 T HA -0.217 4.134 4.350 0.002 0.000 0.267 165 T C 1.848 176.421 174.700 -0.213 0.000 1.036 165 T CA 1.836 63.817 62.100 -0.197 0.000 1.148 165 T CB -0.646 68.141 68.868 -0.135 0.000 0.863 165 T HN 0.507 nan 8.240 nan 0.000 0.436 166 K N 0.959 121.224 120.400 -0.225 0.000 2.032 166 K HA 0.046 4.367 4.320 0.002 0.000 0.209 166 K C 2.374 178.725 176.600 -0.415 0.000 1.048 166 K CA 1.663 57.830 56.287 -0.200 0.000 0.927 166 K CB -0.537 31.902 32.500 -0.102 0.000 0.712 166 K HN 0.375 nan 8.250 nan 0.000 0.441 167 I N 1.267 121.458 120.570 -0.632 0.000 2.315 167 I HA -0.294 3.878 4.170 0.002 0.000 0.251 167 I C 1.955 177.562 176.117 -0.850 0.000 1.125 167 I CA 1.288 61.909 61.300 -1.131 0.000 1.392 167 I CB -0.209 37.297 38.000 -0.824 0.000 1.065 167 I HN 0.162 nan 8.210 nan 0.000 0.424 168 L N -0.570 120.356 121.223 -0.496 0.000 2.416 168 L HA 0.010 4.351 4.340 0.002 0.000 0.216 168 L C 2.333 179.161 176.870 -0.070 0.000 1.098 168 L CA 0.101 54.750 54.840 -0.318 0.000 0.840 168 L CB -0.460 41.440 42.059 -0.265 0.000 0.981 168 L HN 0.099 nan 8.230 nan 0.000 0.462 169 E N 0.726 120.882 120.200 -0.073 0.000 2.136 169 E HA -0.216 4.135 4.350 0.002 0.000 0.202 169 E C -0.390 176.262 176.600 0.087 0.000 1.019 169 E CA 1.632 58.039 56.400 0.012 0.000 0.819 169 E CB -1.544 28.159 29.700 0.005 0.000 0.739 169 E HN 0.420 nan 8.360 nan 0.000 0.458 170 P HA -0.119 nan 4.420 nan 0.000 0.210 170 P C 1.524 178.954 177.300 0.217 0.000 1.191 170 P CA 0.786 63.992 63.100 0.177 0.000 0.917 170 P CB -0.295 31.535 31.700 0.217 0.000 0.778 171 F N 1.167 121.287 119.950 0.282 0.000 2.115 171 F HA -0.243 4.286 4.527 0.002 0.000 0.300 171 F C 1.826 177.669 175.800 0.071 0.000 1.092 171 F CA 1.772 59.895 58.000 0.205 0.000 1.245 171 F CB -0.556 38.602 39.000 0.264 0.000 0.995 171 F HN -0.200 nan 8.300 nan 0.000 0.481 172 K N -0.162 120.449 120.400 0.351 0.000 2.283 172 K HA -0.180 4.141 4.320 0.002 0.000 0.202 172 K C 2.177 178.837 176.600 0.100 0.000 1.048 172 K CA 1.051 57.467 56.287 0.215 0.000 0.948 172 K CB -0.126 32.445 32.500 0.120 0.000 0.742 172 K HN 0.295 nan 8.250 nan 0.000 0.458 173 K N 1.660 122.102 120.400 0.070 0.000 2.005 173 K HA -0.191 4.130 4.320 0.002 0.000 0.206 173 K C 2.243 178.832 176.600 -0.018 0.000 1.044 173 K CA 1.489 57.790 56.287 0.024 0.000 0.942 173 K CB 0.065 32.580 32.500 0.026 0.000 0.727 173 K HN 0.164 nan 8.250 nan 0.000 0.439 174 Q N 0.015 119.775 119.800 -0.068 0.000 2.226 174 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 174 Q C -0.298 175.619 176.000 -0.137 0.000 0.975 174 Q CA 1.388 57.120 55.803 -0.119 0.000 0.866 174 Q CB -0.253 28.375 28.738 -0.183 0.000 0.915 174 Q HN 0.175 nan 8.270 nan 0.000 0.440 175 N N 1.681 120.289 118.700 -0.152 0.000 2.898 175 N HA 0.219 4.960 4.740 0.002 0.000 0.245 175 N C -2.451 173.070 175.510 0.019 0.000 1.185 175 N CA -1.486 51.512 53.050 -0.087 0.000 0.879 175 N CB 1.767 40.174 38.487 -0.134 0.000 1.157 175 N HN 0.102 nan 8.380 nan 0.000 0.503 176 P HA 0.029 nan 4.420 nan 0.000 0.242 176 P C -0.082 177.239 177.300 0.034 0.000 1.197 176 P CA 0.795 63.910 63.100 0.026 0.000 0.765 176 P CB 0.479 32.186 31.700 0.011 0.000 0.936 177 D N -1.536 118.889 120.400 0.042 0.000 2.455 177 D HA 0.078 4.719 4.640 0.002 0.000 0.228 177 D C 0.608 176.947 176.300 0.065 0.000 1.070 177 D CA 0.098 54.124 54.000 0.043 0.000 0.881 177 D CB -0.073 40.747 40.800 0.035 0.000 1.087 177 D HN 0.056 nan 8.370 nan 0.000 0.498 178 I N 2.019 122.648 120.570 0.098 0.000 2.683 178 I HA -0.022 4.149 4.170 0.002 0.000 0.286 178 I C 0.292 176.471 176.117 0.103 0.000 1.175 178 I CA -0.304 61.071 61.300 0.125 0.000 1.429 178 I CB 0.551 38.674 38.000 0.206 0.000 1.371 178 I HN -0.204 nan 8.210 nan 0.000 0.569 179 V N 5.970 125.933 119.914 0.082 0.000 2.483 179 V HA 0.670 4.791 4.120 0.002 0.000 0.295 179 V C -0.240 175.903 176.094 0.081 0.000 1.035 179 V CA -0.684 61.654 62.300 0.064 0.000 0.896 179 V CB 1.479 33.322 31.823 0.033 0.000 0.986 179 V HN 0.460 nan 8.190 nan 0.000 0.447 180 I N 4.780 125.398 120.570 0.080 0.000 2.498 180 I HA 0.490 4.661 4.170 0.002 0.000 0.290 180 I C -1.379 174.847 176.117 0.182 0.000 1.032 180 I CA -0.640 60.716 61.300 0.093 0.000 1.073 180 I CB 2.126 40.119 38.000 -0.012 0.000 1.251 180 I HN 0.747 nan 8.210 nan 0.000 0.426 181 Y N 5.544 125.914 120.300 0.117 0.000 2.409 181 Y HA 0.383 4.934 4.550 0.002 0.000 0.343 181 Y C -0.578 175.473 175.900 0.250 0.000 0.973 181 Y CA -0.712 57.481 58.100 0.154 0.000 1.064 181 Y CB 1.766 40.316 38.460 0.149 0.000 1.207 181 Y HN 0.522 nan 8.280 nan 0.000 0.452 182 Q N 6.080 125.568 119.800 -0.520 0.000 2.394 182 Q HA 0.259 4.600 4.340 0.002 0.000 0.259 182 Q C -2.218 173.503 176.000 -0.465 0.000 1.021 182 Q CA -0.783 54.844 55.803 -0.294 0.000 0.805 182 Q CB 0.846 29.495 28.738 -0.149 0.000 1.226 182 Q HN 0.759 nan 8.270 nan 0.000 0.476 183 Y N 6.840 127.024 120.300 -0.194 0.000 2.388 183 Y HA 0.331 4.882 4.550 0.002 0.000 0.328 183 Y C 0.040 175.986 175.900 0.077 0.000 0.963 183 Y CA -0.276 57.784 58.100 -0.067 0.000 1.240 183 Y CB 0.380 38.940 38.460 0.167 0.000 1.118 183 Y HN 0.944 nan 8.280 nan 0.000 0.484 184 M N 1.351 120.648 119.600 -0.506 0.000 7.319 184 M HA -0.398 4.083 4.480 0.002 0.000 0.116 184 M C 0.338 176.632 176.300 -0.010 0.000 0.480 184 M CA 1.794 56.886 55.300 -0.346 0.000 1.311 184 M CB -0.747 31.643 32.600 -0.351 0.000 0.421 184 M HN 0.531 nan 8.290 nan 0.000 0.290 185 D N 1.395 121.848 120.400 0.088 0.000 2.403 185 D HA 0.052 4.694 4.640 0.002 0.000 0.227 185 D C -0.165 176.161 176.300 0.044 0.000 0.995 185 D CA 1.014 55.090 54.000 0.127 0.000 0.928 185 D CB -0.340 40.504 40.800 0.072 0.000 0.887 185 D HN 0.277 nan 8.370 nan 0.000 0.529 186 D N -0.323 120.142 120.400 0.108 0.000 2.423 186 D HA 0.427 5.068 4.640 0.002 0.000 0.235 186 D C -0.651 175.666 176.300 0.027 0.000 1.011 186 D CA -0.650 53.371 54.000 0.036 0.000 0.963 186 D CB 2.211 43.039 40.800 0.048 0.000 1.349 186 D HN -0.176 nan 8.370 nan 0.000 0.508 187 L N 1.529 122.683 121.223 -0.114 0.000 2.404 187 L HA 0.301 4.642 4.340 0.002 0.000 0.272 187 L C -1.543 175.254 176.870 -0.121 0.000 0.980 187 L CA -0.537 54.277 54.840 -0.043 0.000 0.836 187 L CB 1.065 43.069 42.059 -0.092 0.000 1.238 187 L HN 0.240 nan 8.230 nan 0.000 0.408 188 Y N 4.112 124.492 120.300 0.133 0.000 2.404 188 Y HA 0.497 5.048 4.550 0.002 0.000 0.344 188 Y C 0.034 175.997 175.900 0.106 0.000 0.970 188 Y CA -0.648 57.545 58.100 0.155 0.000 1.180 188 Y CB 1.283 39.881 38.460 0.230 0.000 1.138 188 Y HN 0.199 nan 8.280 nan 0.000 0.510 189 V N 3.804 123.807 119.914 0.148 0.000 2.328 189 V HA 0.697 4.818 4.120 0.002 0.000 0.278 189 V C 0.389 176.595 176.094 0.186 0.000 1.021 189 V CA -0.696 61.665 62.300 0.102 0.000 0.838 189 V CB 1.102 32.918 31.823 -0.011 0.000 0.999 189 V HN 0.903 nan 8.190 nan 0.000 0.447 190 G N 3.070 111.974 108.800 0.174 0.000 2.513 190 G HA2 0.738 4.699 3.960 0.002 0.000 0.317 190 G HA3 0.738 4.699 3.960 0.002 0.000 0.317 190 G C -0.525 174.488 174.900 0.188 0.000 1.277 190 G CA -0.208 45.010 45.100 0.196 0.000 0.955 190 G HN 0.887 nan 8.290 nan 0.000 0.484 191 S N -0.054 115.794 115.700 0.247 0.000 2.651 191 S HA 0.527 4.998 4.470 0.002 0.000 0.279 191 S C -0.571 174.105 174.600 0.126 0.000 1.148 191 S CA -0.748 57.571 58.200 0.198 0.000 0.837 191 S CB 2.368 65.736 63.200 0.279 0.000 1.138 191 S HN 0.327 nan 8.310 nan 0.000 0.478 192 D N 0.143 120.595 120.400 0.087 0.000 2.379 192 D HA 0.236 4.877 4.640 0.002 0.000 0.208 192 D C 0.518 176.848 176.300 0.050 0.000 1.065 192 D CA 0.086 54.109 54.000 0.039 0.000 0.848 192 D CB -0.042 40.770 40.800 0.019 0.000 0.949 192 D HN 0.251 nan 8.370 nan 0.000 0.509 193 L N 1.193 122.474 121.223 0.097 0.000 2.428 193 L HA -0.025 4.316 4.340 0.002 0.000 0.266 193 L C 0.952 177.870 176.870 0.080 0.000 1.269 193 L CA 0.557 55.452 54.840 0.092 0.000 0.821 193 L CB -0.071 42.063 42.059 0.125 0.000 1.095 193 L HN -0.157 nan 8.230 nan 0.000 0.559 194 E N -0.234 120.007 120.200 0.069 0.000 2.343 194 E HA 0.105 4.456 4.350 0.002 0.000 0.269 194 E C 0.847 177.501 176.600 0.090 0.000 1.047 194 E CA -0.209 56.220 56.400 0.048 0.000 0.874 194 E CB 0.661 30.378 29.700 0.030 0.000 1.033 194 E HN 0.380 nan 8.360 nan 0.000 0.409 195 I N 3.861 124.466 120.570 0.058 0.000 2.143 195 I HA -0.258 3.913 4.170 0.002 0.000 0.245 195 I C 1.664 177.860 176.117 0.131 0.000 1.068 195 I CA 2.680 64.036 61.300 0.093 0.000 1.326 195 I CB -0.645 37.380 38.000 0.043 0.000 1.028 195 I HN 0.699 nan 8.210 nan 0.000 0.412 196 G N -1.118 107.733 108.800 0.084 0.000 2.421 196 G HA2 -0.275 3.686 3.960 0.002 0.000 0.216 196 G HA3 -0.275 3.686 3.960 0.002 0.000 0.216 196 G C 1.585 176.535 174.900 0.082 0.000 1.171 196 G CA 0.847 45.990 45.100 0.073 0.000 0.775 196 G HN 0.545 nan 8.290 nan 0.000 0.543 197 Q N -0.984 118.866 119.800 0.083 0.000 2.123 197 Q HA -0.047 4.294 4.340 0.002 0.000 0.199 197 Q C 2.194 178.249 176.000 0.091 0.000 0.966 197 Q CA 1.145 56.990 55.803 0.071 0.000 0.845 197 Q CB -0.159 28.613 28.738 0.058 0.000 0.907 197 Q HN 0.760 nan 8.270 nan 0.000 0.439 198 H N 0.943 120.044 119.070 0.051 0.000 2.267 198 H HA -0.068 4.490 4.556 0.002 0.000 0.297 198 H C 2.011 177.384 175.328 0.075 0.000 1.080 198 H CA 1.844 57.931 56.048 0.066 0.000 1.278 198 H CB 0.233 30.035 29.762 0.068 0.000 1.365 198 H HN 0.008 nan 8.280 nan 0.000 0.489 199 R N -0.581 120.037 120.500 0.197 0.000 2.113 199 R HA -0.151 4.190 4.340 0.002 0.000 0.244 199 R C 2.344 178.666 176.300 0.037 0.000 1.142 199 R CA 2.000 58.175 56.100 0.126 0.000 0.953 199 R CB -0.766 29.615 30.300 0.134 0.000 0.860 199 R HN 0.447 nan 8.270 nan 0.000 0.438 200 T N 1.401 115.979 114.554 0.041 0.000 2.684 200 T HA -0.114 4.237 4.350 0.002 0.000 0.267 200 T C 1.760 176.476 174.700 0.028 0.000 1.036 200 T CA 1.097 63.216 62.100 0.031 0.000 1.148 200 T CB -0.051 68.835 68.868 0.031 0.000 0.863 200 T HN 0.111 nan 8.240 nan 0.000 0.436 201 K N 0.695 121.099 120.400 0.008 0.000 2.147 201 K HA 0.043 4.364 4.320 0.002 0.000 0.205 201 K C 2.162 178.825 176.600 0.104 0.000 1.049 201 K CA 0.637 56.959 56.287 0.059 0.000 0.936 201 K CB -0.452 32.065 32.500 0.028 0.000 0.722 201 K HN 0.314 nan 8.250 nan 0.000 0.446 202 I N 1.280 121.829 120.570 -0.035 0.000 2.202 202 I HA -0.187 3.984 4.170 0.002 0.000 0.242 202 I C 2.215 178.342 176.117 0.016 0.000 1.091 202 I CA 1.133 62.405 61.300 -0.045 0.000 1.368 202 I CB -0.898 37.062 38.000 -0.067 0.000 1.058 202 I HN 0.144 nan 8.210 nan 0.000 0.410 203 E N 0.972 121.189 120.200 0.029 0.000 2.160 203 E HA -0.220 4.131 4.350 0.002 0.000 0.195 203 E C 2.073 178.719 176.600 0.076 0.000 0.991 203 E CA 1.089 57.512 56.400 0.037 0.000 0.810 203 E CB 0.013 29.732 29.700 0.032 0.000 0.742 203 E HN 0.517 nan 8.360 nan 0.000 0.466 204 E N 0.022 120.295 120.200 0.121 0.000 2.107 204 E HA -0.096 4.255 4.350 0.002 0.000 0.191 204 E C 2.265 179.054 176.600 0.315 0.000 0.982 204 E CA 0.361 56.874 56.400 0.190 0.000 0.809 204 E CB -0.037 29.769 29.700 0.176 0.000 0.756 204 E HN 0.196 nan 8.360 nan 0.000 0.459 205 L N 0.804 122.205 121.223 0.297 0.000 2.056 205 L HA -0.185 4.156 4.340 0.002 0.000 0.207 205 L C 2.453 179.335 176.870 0.019 0.000 1.078 205 L CA 1.142 56.019 54.840 0.062 0.000 0.749 205 L CB -0.047 41.797 42.059 -0.357 0.000 0.901 205 L HN 0.060 nan 8.230 nan 0.000 0.433 206 R N -0.813 119.695 120.500 0.013 0.000 2.094 206 R HA -0.221 4.120 4.340 0.002 0.000 0.239 206 R C 2.306 178.644 176.300 0.063 0.000 1.137 206 R CA 1.654 57.755 56.100 0.002 0.000 0.943 206 R CB -0.396 29.901 30.300 -0.005 0.000 0.850 206 R HN 0.408 nan 8.270 nan 0.000 0.433 207 Q N -0.067 119.796 119.800 0.105 0.000 2.014 207 Q HA -0.244 4.097 4.340 0.002 0.000 0.207 207 Q C 2.053 178.188 176.000 0.225 0.000 0.993 207 Q CA 1.845 57.730 55.803 0.136 0.000 0.850 207 Q CB -0.893 27.919 28.738 0.124 0.000 0.916 207 Q HN 0.630 nan 8.270 nan 0.000 0.417 208 H N 0.067 119.229 119.070 0.154 0.000 2.362 208 H HA -0.158 4.399 4.556 0.002 0.000 0.294 208 H C 2.131 177.575 175.328 0.193 0.000 1.113 208 H CA 1.412 57.584 56.048 0.206 0.000 1.253 208 H CB 0.018 29.930 29.762 0.249 0.000 1.363 208 H HN 0.129 nan 8.280 nan 0.000 0.494 209 L N -0.263 121.082 121.223 0.202 0.000 2.046 209 L HA -0.200 4.141 4.340 0.002 0.000 0.208 209 L C 2.481 179.477 176.870 0.211 0.000 1.077 209 L CA 0.615 55.515 54.840 0.100 0.000 0.747 209 L CB -0.295 41.749 42.059 -0.026 0.000 0.896 209 L HN 0.257 nan 8.230 nan 0.000 0.432 210 L N -0.406 120.921 121.223 0.174 0.000 2.079 210 L HA -0.211 4.130 4.340 0.002 0.000 0.210 210 L C 2.706 179.689 176.870 0.189 0.000 1.081 210 L CA 1.569 56.496 54.840 0.146 0.000 0.752 210 L CB -0.769 41.350 42.059 0.100 0.000 0.896 210 L HN 0.180 nan 8.230 nan 0.000 0.433 211 R N -1.053 119.605 120.500 0.264 0.000 2.193 211 R HA -0.193 4.148 4.340 0.002 0.000 0.229 211 R C 0.410 176.798 176.300 0.146 0.000 1.110 211 R CA 1.083 57.295 56.100 0.188 0.000 0.988 211 R CB -0.169 30.246 30.300 0.192 0.000 0.871 211 R HN 0.370 nan 8.270 nan 0.000 0.458 212 W N 0.288 121.647 121.300 0.098 0.000 2.824 212 W HA 0.356 5.017 4.660 0.002 0.000 0.435 212 W C 1.141 177.703 176.519 0.071 0.000 0.765 212 W CA 0.054 57.452 57.345 0.088 0.000 2.346 212 W CB 0.002 29.523 29.460 0.103 0.000 1.275 212 W HN 0.243 nan 8.180 nan 0.000 0.831 213 G N 0.477 109.401 108.800 0.205 0.000 2.216 213 G HA2 -0.357 3.604 3.960 0.002 0.000 0.269 213 G HA3 -0.357 3.604 3.960 0.002 0.000 0.269 213 G C 0.366 175.335 174.900 0.115 0.000 0.981 213 G CA 0.384 45.565 45.100 0.135 0.000 0.658 213 G HN 0.297 nan 8.290 nan 0.000 0.539 214 L N 1.334 122.635 121.223 0.131 0.000 2.367 214 L HA 0.399 4.740 4.340 0.002 0.000 0.275 214 L C 0.618 177.491 176.870 0.005 0.000 1.129 214 L CA -0.195 54.671 54.840 0.045 0.000 0.839 214 L CB 0.892 42.967 42.059 0.026 0.000 1.133 214 L HN 0.053 nan 8.230 nan 0.000 0.453 215 T N 1.047 115.579 114.554 -0.036 0.000 2.867 215 T HA 0.384 4.735 4.350 0.002 0.000 0.282 215 T C 0.095 174.746 174.700 -0.081 0.000 1.000 215 T CA -0.399 61.678 62.100 -0.038 0.000 1.042 215 T CB 1.443 70.298 68.868 -0.021 0.000 0.973 215 T HN 0.532 nan 8.240 nan 0.000 0.465 216 T N 4.706 119.219 114.554 -0.068 0.000 3.009 216 T HA 0.347 4.699 4.350 0.002 0.000 0.346 216 T C -2.371 172.282 174.700 -0.080 0.000 1.092 216 T CA -1.084 60.961 62.100 -0.092 0.000 1.080 216 T CB 0.695 69.509 68.868 -0.090 0.000 1.037 216 T HN 0.463 nan 8.240 nan 0.000 0.487 217 P HA 0.175 nan 4.420 nan 0.000 0.261 217 P C -0.266 176.983 177.300 -0.085 0.000 1.158 217 P CA 0.412 63.468 63.100 -0.073 0.000 0.758 217 P CB 0.247 31.900 31.700 -0.078 0.000 0.763 218 D N 0.868 121.225 120.400 -0.072 0.000 2.217 218 D HA 0.574 5.215 4.640 0.002 0.000 0.248 218 D C 0.287 176.537 176.300 -0.083 0.000 1.008 218 D CA -0.411 53.543 54.000 -0.076 0.000 0.914 218 D CB 0.936 41.704 40.800 -0.054 0.000 1.182 218 D HN 0.649 nan 8.370 nan 0.000 0.451 219 K N -0.764 119.579 120.400 -0.094 0.000 2.106 219 K HA 0.740 5.061 4.320 0.002 0.000 0.246 219 K C 1.329 177.886 176.600 -0.072 0.000 0.987 219 K CA 0.155 56.385 56.287 -0.095 0.000 0.904 219 K CB 0.231 32.659 32.500 -0.121 0.000 1.071 219 K HN 1.060 nan 8.250 nan 0.000 0.453 220 K N -0.443 119.915 120.400 -0.069 0.000 2.525 220 K HA 0.229 4.550 4.320 0.002 0.000 0.192 220 K C 1.297 177.870 176.600 -0.046 0.000 1.029 220 K CA 2.132 58.388 56.287 -0.053 0.000 1.029 220 K CB -1.847 30.621 32.500 -0.054 0.000 0.814 220 K HN 2.409 nan 8.250 nan 0.000 0.503 221 H N -3.156 115.882 119.070 -0.053 0.000 2.690 221 H HA 0.218 4.775 4.556 0.002 0.000 0.309 221 H C 1.221 176.530 175.328 -0.032 0.000 1.138 221 H CA 1.777 57.798 56.048 -0.044 0.000 1.142 221 H CB -2.803 26.938 29.762 -0.035 0.000 1.410 221 H HN 2.466 nan 8.280 nan 0.000 0.409 232 Y N 2.885 123.195 120.300 0.015 0.000 2.070 232 Y HA 0.123 4.674 4.550 0.002 0.000 0.279 232 Y C 1.679 177.548 175.900 -0.051 0.000 1.134 232 Y CA 1.987 60.081 58.100 -0.010 0.000 1.113 232 Y CB -0.648 37.805 38.460 -0.012 0.000 0.981 232 Y HN 0.465 nan 8.280 nan 0.000 0.487 233 E N 2.152 121.988 120.200 -0.606 0.000 2.537 233 E HA -0.097 4.254 4.350 0.002 0.000 0.269 233 E C -0.715 175.414 176.600 -0.784 0.000 1.038 233 E CA 0.052 55.996 56.400 -0.760 0.000 0.977 233 E CB 0.339 29.867 29.700 -0.286 0.000 0.973 233 E HN 0.366 nan 8.360 nan 0.000 0.456 234 L N 2.467 123.319 121.223 -0.618 0.000 2.350 234 L HA 0.168 4.509 4.340 0.002 0.000 0.275 234 L C 0.471 176.904 176.870 -0.728 0.000 1.099 234 L CA 0.011 54.569 54.840 -0.471 0.000 0.808 234 L CB 0.407 42.413 42.059 -0.089 0.000 1.149 234 L HN 0.401 nan 8.230 nan 0.000 0.442 235 H N 2.741 121.572 119.070 -0.397 0.000 2.645 235 H HA 0.251 4.808 4.556 0.002 0.000 0.257 235 H C -2.011 172.764 175.328 -0.921 0.000 1.269 235 H CA -2.061 53.687 56.048 -0.499 0.000 1.409 235 H CB 0.796 30.368 29.762 -0.317 0.000 1.434 235 H HN 0.376 nan 8.280 nan 0.000 0.505 236 P HA -0.064 nan 4.420 nan 0.000 0.296 236 P C 0.473 177.401 177.300 -0.621 0.000 1.447 236 P CA 0.927 63.190 63.100 -1.396 0.000 0.750 236 P CB 0.336 31.536 31.700 -0.833 0.000 1.451 237 D N -1.199 118.925 120.400 -0.461 0.000 2.856 237 D HA 0.020 4.661 4.640 0.002 0.000 0.283 237 D C 1.339 177.582 176.300 -0.094 0.000 1.051 237 D CA 0.341 54.225 54.000 -0.194 0.000 0.965 237 D CB -0.108 40.601 40.800 -0.152 0.000 1.201 237 D HN 0.111 nan 8.370 nan 0.000 0.474 238 K N 0.219 120.556 120.400 -0.104 0.000 2.616 238 K HA -0.064 4.257 4.320 0.002 0.000 0.192 238 K C -0.273 176.450 176.600 0.206 0.000 1.031 238 K CA 0.136 56.443 56.287 0.033 0.000 1.004 238 K CB 0.134 32.658 32.500 0.041 0.000 0.810 238 K HN -0.011 nan 8.250 nan 0.000 0.497 239 W N 1.570 122.887 121.300 0.028 0.000 2.358 239 W HA 0.173 4.835 4.660 0.002 0.000 0.307 239 W C -0.482 176.050 176.519 0.022 0.000 1.203 239 W CA -0.690 56.674 57.345 0.032 0.000 1.279 239 W CB 0.364 29.832 29.460 0.013 0.000 1.264 239 W HN -0.153 nan 8.180 nan 0.000 0.474 240 T N 1.122 115.810 114.554 0.225 0.000 2.841 240 T HA 0.395 4.746 4.350 0.002 0.000 0.285 240 T C -0.458 174.294 174.700 0.087 0.000 0.991 240 T CA -0.804 61.376 62.100 0.133 0.000 0.966 240 T CB 1.743 70.671 68.868 0.101 0.000 0.962 240 T HN -0.022 nan 8.240 nan 0.000 0.438 241 V N 4.166 124.122 119.914 0.070 0.000 2.439 241 V HA 0.307 4.428 4.120 0.002 0.000 0.271 241 V C -0.048 176.077 176.094 0.051 0.000 1.040 241 V CA -0.462 61.859 62.300 0.036 0.000 1.002 241 V CB -0.083 31.768 31.823 0.048 0.000 1.000 241 V HN 0.958 nan 8.190 nan 0.000 0.477 242 Q N 6.975 126.797 119.800 0.036 0.000 2.341 242 Q HA 0.702 5.043 4.340 0.002 0.000 0.268 242 Q C -2.615 173.437 176.000 0.087 0.000 1.013 242 Q CA -1.603 54.237 55.803 0.062 0.000 0.798 242 Q CB 2.070 30.840 28.738 0.054 0.000 1.253 242 Q HN 0.492 nan 8.270 nan 0.000 0.457 243 P HA 0.398 nan 4.420 nan 0.000 0.325 243 P C -0.264 177.150 177.300 0.191 0.000 1.298 243 P CA -0.829 62.393 63.100 0.204 0.000 0.771 243 P CB 0.707 32.552 31.700 0.241 0.000 1.389 244 I N -1.347 119.345 120.570 0.203 0.000 2.710 244 I HA 0.226 4.397 4.170 0.002 0.000 0.286 244 I C -0.179 175.976 176.117 0.062 0.000 1.181 244 I CA -0.344 61.022 61.300 0.111 0.000 1.430 244 I CB -0.027 38.006 38.000 0.055 0.000 1.367 244 I HN 0.033 nan 8.210 nan 0.000 0.577 245 V N 7.695 127.638 119.914 0.048 0.000 2.447 245 V HA 0.373 4.494 4.120 0.002 0.000 0.292 245 V C -0.108 176.008 176.094 0.036 0.000 1.021 245 V CA -0.746 61.576 62.300 0.036 0.000 0.850 245 V CB 1.497 33.345 31.823 0.041 0.000 1.005 245 V HN 0.696 nan 8.190 nan 0.000 0.426 246 L N 10.114 131.358 121.223 0.035 0.000 2.500 246 L HA 0.303 4.644 4.340 0.002 0.000 0.272 246 L C -1.649 175.275 176.870 0.090 0.000 1.149 246 L CA -1.233 53.647 54.840 0.066 0.000 0.897 246 L CB 0.473 42.571 42.059 0.065 0.000 1.178 246 L HN 0.501 nan 8.230 nan 0.000 0.473 247 P HA -0.065 nan 4.420 nan 0.000 0.266 247 P C -0.769 176.583 177.300 0.087 0.000 1.193 247 P CA 0.048 63.173 63.100 0.043 0.000 0.770 247 P CB 0.802 32.491 31.700 -0.018 0.000 0.836 248 E N 2.156 122.371 120.200 0.026 0.000 2.191 248 E HA 0.277 4.628 4.350 0.002 0.000 0.263 248 E C -0.802 175.754 176.600 -0.074 0.000 0.881 248 E CA -0.809 55.634 56.400 0.072 0.000 0.757 248 E CB 0.807 30.563 29.700 0.094 0.000 1.147 248 E HN 0.231 nan 8.360 nan 0.000 0.414 249 K N 3.180 123.461 120.400 -0.198 0.000 2.400 249 K HA 0.270 4.591 4.320 0.002 0.000 0.246 249 K C -0.062 176.439 176.600 -0.165 0.000 0.995 249 K CA -0.730 55.350 56.287 -0.345 0.000 0.840 249 K CB 1.338 33.375 32.500 -0.772 0.000 1.293 249 K HN 0.468 nan 8.250 nan 0.000 0.445 250 D N 0.689 121.014 120.400 -0.125 0.000 2.075 250 D HA -0.102 4.539 4.640 0.002 0.000 0.196 250 D C 0.915 177.245 176.300 0.049 0.000 0.985 250 D CA 1.498 55.494 54.000 -0.006 0.000 0.834 250 D CB 0.063 40.851 40.800 -0.021 0.000 0.987 250 D HN 0.557 nan 8.370 nan 0.000 0.452 251 S N -1.230 114.441 115.700 -0.049 0.000 2.747 251 S HA 0.548 5.019 4.470 0.002 0.000 0.300 251 S C -1.104 173.442 174.600 -0.089 0.000 1.121 251 S CA -0.845 57.388 58.200 0.055 0.000 0.995 251 S CB 1.498 64.713 63.200 0.025 0.000 1.113 251 S HN 0.236 nan 8.310 nan 0.000 0.547 252 W N -0.100 121.198 121.300 -0.004 0.000 3.138 252 W HA 0.572 5.233 4.660 0.002 0.000 0.331 252 W C -0.193 176.323 176.519 -0.004 0.000 1.166 252 W CA -0.443 56.899 57.345 -0.005 0.000 1.212 252 W CB 1.841 31.298 29.460 -0.006 0.000 1.399 252 W HN 0.983 nan 8.180 nan 0.000 0.514 253 T N -2.134 112.547 114.554 0.210 0.000 2.950 253 T HA 0.452 4.803 4.350 0.002 0.000 0.288 253 T C 0.586 175.370 174.700 0.140 0.000 1.035 253 T CA -0.693 61.483 62.100 0.127 0.000 1.028 253 T CB 1.414 70.318 68.868 0.060 0.000 1.109 253 T HN 0.196 nan 8.240 nan 0.000 0.514 254 V N 1.875 121.842 119.914 0.089 0.000 2.252 254 V HA -0.248 3.873 4.120 0.002 0.000 0.249 254 V C 2.832 178.971 176.094 0.076 0.000 1.056 254 V CA 2.572 64.915 62.300 0.072 0.000 1.022 254 V CB -1.311 30.539 31.823 0.044 0.000 0.641 254 V HN 1.055 nan 8.190 nan 0.000 0.445 255 N N -0.060 118.676 118.700 0.061 0.000 2.037 255 N HA -0.286 4.455 4.740 0.002 0.000 0.196 255 N C 1.501 177.057 175.510 0.078 0.000 1.034 255 N CA 2.100 55.181 53.050 0.052 0.000 0.861 255 N CB -0.116 38.390 38.487 0.033 0.000 1.039 255 N HN 0.558 nan 8.380 nan 0.000 0.427 256 D N 0.691 121.156 120.400 0.109 0.000 2.092 256 D HA -0.145 4.496 4.640 0.002 0.000 0.193 256 D C 2.007 178.475 176.300 0.279 0.000 0.994 256 D CA 0.940 55.046 54.000 0.176 0.000 0.828 256 D CB -0.284 40.629 40.800 0.189 0.000 0.963 256 D HN 0.351 nan 8.370 nan 0.000 0.450 257 I N 0.871 121.602 120.570 0.268 0.000 2.226 257 I HA -0.219 3.952 4.170 0.002 0.000 0.245 257 I C 2.199 178.369 176.117 0.089 0.000 1.100 257 I CA 1.186 62.580 61.300 0.157 0.000 1.374 257 I CB -1.246 36.788 38.000 0.058 0.000 1.057 257 I HN 0.165 nan 8.210 nan 0.000 0.413 258 Q N 1.098 120.943 119.800 0.076 0.000 1.975 258 Q HA -0.228 4.113 4.340 0.002 0.000 0.205 258 Q C 2.304 178.335 176.000 0.051 0.000 0.990 258 Q CA 1.710 57.541 55.803 0.046 0.000 0.845 258 Q CB -0.243 28.517 28.738 0.037 0.000 0.913 258 Q HN 0.468 nan 8.270 nan 0.000 0.420 259 K N 0.436 120.874 120.400 0.063 0.000 2.034 259 K HA -0.230 4.091 4.320 0.002 0.000 0.214 259 K C 2.142 178.785 176.600 0.072 0.000 1.051 259 K CA 1.429 57.751 56.287 0.057 0.000 0.931 259 K CB -0.413 32.122 32.500 0.057 0.000 0.715 259 K HN 0.065 nan 8.250 nan 0.000 0.446 260 L N 1.081 122.376 121.223 0.120 0.000 1.990 260 L HA -0.224 4.117 4.340 0.002 0.000 0.213 260 L C 2.063 178.966 176.870 0.055 0.000 1.072 260 L CA 1.618 56.531 54.840 0.120 0.000 0.755 260 L CB -0.432 41.731 42.059 0.175 0.000 0.889 260 L HN -0.033 nan 8.230 nan 0.000 0.432 261 V N 0.126 120.060 119.914 0.033 0.000 2.568 261 V HA -0.229 3.892 4.120 0.002 0.000 0.253 261 V C 2.509 178.618 176.094 0.025 0.000 1.072 261 V CA 1.492 63.799 62.300 0.011 0.000 1.084 261 V CB -1.782 30.041 31.823 0.000 0.000 0.676 261 V HN 0.676 nan 8.190 nan 0.000 0.469 262 G N 0.091 108.910 108.800 0.033 0.000 2.604 262 G HA2 -0.257 3.705 3.960 0.002 0.000 0.216 262 G HA3 -0.257 3.705 3.960 0.002 0.000 0.216 262 G C 1.579 176.514 174.900 0.059 0.000 1.265 262 G CA 1.002 46.123 45.100 0.034 0.000 0.804 262 G HN 0.426 nan 8.290 nan 0.000 0.579 263 K N -0.057 120.370 120.400 0.045 0.000 2.032 263 K HA -0.128 4.193 4.320 0.002 0.000 0.218 263 K C 2.632 179.288 176.600 0.093 0.000 1.054 263 K CA 1.554 57.881 56.287 0.066 0.000 0.941 263 K CB -0.560 31.968 32.500 0.046 0.000 0.720 263 K HN 0.265 nan 8.250 nan 0.000 0.449 264 L N 0.927 122.178 121.223 0.047 0.000 2.021 264 L HA -0.295 4.046 4.340 0.002 0.000 0.215 264 L C 2.382 179.265 176.870 0.022 0.000 1.074 264 L CA 1.557 56.407 54.840 0.016 0.000 0.760 264 L CB -0.664 41.388 42.059 -0.011 0.000 0.889 264 L HN 0.329 nan 8.230 nan 0.000 0.433 265 N N -0.671 118.050 118.700 0.036 0.000 2.084 265 N HA -0.247 4.494 4.740 0.002 0.000 0.190 265 N C 1.664 177.180 175.510 0.011 0.000 1.030 265 N CA 1.452 54.510 53.050 0.012 0.000 0.849 265 N CB -0.335 38.164 38.487 0.020 0.000 1.012 265 N HN 0.262 nan 8.380 nan 0.000 0.423 266 W N 1.105 122.336 121.300 -0.115 0.000 2.358 266 W HA -0.001 4.660 4.660 0.002 0.000 0.303 266 W C 2.444 178.873 176.519 -0.150 0.000 1.208 266 W CA 2.208 59.467 57.345 -0.145 0.000 1.274 266 W CB -0.698 28.681 29.460 -0.136 0.000 1.138 266 W HN 0.220 nan 8.180 nan 0.000 0.515 267 A N -0.140 122.775 122.820 0.158 0.000 1.908 267 A HA -0.268 4.053 4.320 0.002 0.000 0.218 267 A C 2.046 179.640 177.584 0.016 0.000 1.181 267 A CA 2.619 54.727 52.037 0.119 0.000 0.627 267 A CB -1.579 17.472 19.000 0.085 0.000 0.818 267 A HN 0.314 nan 8.150 nan 0.000 0.445 268 S N -0.288 115.376 115.700 -0.060 0.000 2.461 268 S HA -0.300 4.172 4.470 0.002 0.000 0.246 268 S C 1.721 176.182 174.600 -0.233 0.000 1.007 268 S CA 1.679 59.816 58.200 -0.105 0.000 0.976 268 S CB -0.587 62.547 63.200 -0.111 0.000 0.763 268 S HN 0.736 nan 8.310 nan 0.000 0.508 269 Q N 0.032 119.570 119.800 -0.437 0.000 2.096 269 Q HA 0.087 4.428 4.340 0.002 0.000 0.197 269 Q C 2.053 177.604 176.000 -0.748 0.000 0.964 269 Q CA 1.092 56.380 55.803 -0.859 0.000 0.838 269 Q CB -0.160 27.586 28.738 -1.652 0.000 0.906 269 Q HN 0.508 nan 8.270 nan 0.000 0.444 270 I N -0.042 120.260 120.570 -0.447 0.000 2.130 270 I HA -0.149 4.022 4.170 0.002 0.000 0.234 270 I C 0.587 176.527 176.117 -0.295 0.000 1.067 270 I CA 1.234 62.360 61.300 -0.290 0.000 1.339 270 I CB -0.851 37.025 38.000 -0.207 0.000 1.073 270 I HN 0.052 nan 8.210 nan 0.000 0.405 271 Y N 1.981 122.191 120.300 -0.149 0.000 2.320 271 Y HA 0.313 4.863 4.550 0.002 0.000 0.334 271 Y C -1.526 174.288 175.900 -0.144 0.000 1.055 271 Y CA -3.065 54.949 58.100 -0.144 0.000 1.143 271 Y CB -0.284 38.111 38.460 -0.108 0.000 1.193 271 Y HN 0.091 nan 8.280 nan 0.000 0.477 272 P HA 0.043 nan 4.420 nan 0.000 0.249 272 P C 1.153 178.447 177.300 -0.010 0.000 1.229 272 P CA 0.758 63.841 63.100 -0.028 0.000 0.788 272 P CB 0.378 32.054 31.700 -0.041 0.000 1.072 273 G N 0.739 109.549 108.800 0.017 0.000 2.448 273 G HA2 -0.088 3.873 3.960 0.002 0.000 0.218 273 G HA3 -0.088 3.873 3.960 0.002 0.000 0.218 273 G C 0.665 175.548 174.900 -0.027 0.000 1.135 273 G CA 0.027 45.127 45.100 -0.000 0.000 0.784 273 G HN 0.163 nan 8.290 nan 0.000 0.543 274 I N 0.969 121.516 120.570 -0.039 0.000 2.821 274 I HA 0.119 4.290 4.170 0.002 0.000 0.294 274 I C 0.106 176.192 176.117 -0.051 0.000 1.210 274 I CA 0.381 61.645 61.300 -0.060 0.000 1.430 274 I CB 0.784 38.745 38.000 -0.065 0.000 1.356 274 I HN -0.145 nan 8.210 nan 0.000 0.563 275 K N 4.395 124.763 120.400 -0.053 0.000 2.270 275 K HA 0.518 4.839 4.320 0.002 0.000 0.255 275 K C 0.189 176.758 176.600 -0.053 0.000 0.936 275 K CA -0.515 55.743 56.287 -0.048 0.000 0.809 275 K CB 2.074 34.548 32.500 -0.043 0.000 1.131 275 K HN 0.279 nan 8.250 nan 0.000 0.427 276 V N 3.675 123.559 119.914 -0.049 0.000 3.604 276 V HA 0.099 4.220 4.120 0.002 0.000 0.277 276 V C 1.930 177.994 176.094 -0.051 0.000 1.399 276 V CA 0.528 62.798 62.300 -0.051 0.000 1.034 276 V CB -0.101 31.697 31.823 -0.043 0.000 0.824 276 V HN 0.811 nan 8.190 nan 0.000 0.439 277 R N 0.296 120.769 120.500 -0.046 0.000 2.206 277 R HA -0.304 4.037 4.340 0.002 0.000 0.240 277 R C 2.161 178.433 176.300 -0.047 0.000 1.117 277 R CA 2.916 58.991 56.100 -0.042 0.000 0.915 277 R CB -0.410 29.867 30.300 -0.038 0.000 0.888 277 R HN 0.505 nan 8.270 nan 0.000 0.432 278 Q N 0.309 120.077 119.800 -0.053 0.000 2.061 278 Q HA -0.162 4.179 4.340 0.002 0.000 0.204 278 Q C 2.402 178.357 176.000 -0.074 0.000 0.984 278 Q CA 1.673 57.440 55.803 -0.061 0.000 0.846 278 Q CB -0.402 28.297 28.738 -0.066 0.000 0.902 278 Q HN 0.501 nan 8.270 nan 0.000 0.421 279 L N 0.413 121.583 121.223 -0.088 0.000 2.083 279 L HA -0.188 4.154 4.340 0.002 0.000 0.209 279 L C 2.522 179.346 176.870 -0.077 0.000 1.083 279 L CA 0.969 55.745 54.840 -0.107 0.000 0.752 279 L CB -0.428 41.557 42.059 -0.123 0.000 0.899 279 L HN 0.120 nan 8.230 nan 0.000 0.433 280 S N -0.268 115.397 115.700 -0.058 0.000 2.365 280 S HA -0.240 4.231 4.470 0.002 0.000 0.225 280 S C 1.928 176.506 174.600 -0.038 0.000 1.039 280 S CA 1.405 59.581 58.200 -0.041 0.000 1.033 280 S CB -0.174 63.005 63.200 -0.035 0.000 0.887 280 S HN 0.340 nan 8.310 nan 0.000 0.447 281 K N 0.782 121.157 120.400 -0.041 0.000 2.127 281 K HA -0.108 4.213 4.320 0.002 0.000 0.208 281 K C 1.892 178.470 176.600 -0.036 0.000 1.047 281 K CA 1.104 57.370 56.287 -0.036 0.000 0.927 281 K CB -0.463 32.014 32.500 -0.038 0.000 0.716 281 K HN 0.361 nan 8.250 nan 0.000 0.450 282 L N 0.541 121.735 121.223 -0.047 0.000 2.127 282 L HA -0.180 4.161 4.340 0.002 0.000 0.211 282 L C 1.654 178.509 176.870 -0.025 0.000 1.089 282 L CA 1.011 55.824 54.840 -0.045 0.000 0.757 282 L CB -0.340 41.677 42.059 -0.069 0.000 0.899 282 L HN 0.199 nan 8.230 nan 0.000 0.434 283 L N -0.567 120.643 121.223 -0.021 0.000 2.791 283 L HA 0.150 4.491 4.340 0.002 0.000 0.239 283 L C 0.759 177.623 176.870 -0.009 0.000 1.203 283 L CA -0.377 54.458 54.840 -0.009 0.000 1.002 283 L CB -0.150 41.906 42.059 -0.005 0.000 1.295 283 L HN 0.054 nan 8.230 nan 0.000 0.504 284 R N 2.611 123.103 120.500 -0.013 0.000 2.606 284 R HA 0.298 4.639 4.340 0.002 0.000 0.276 284 R C 0.114 176.409 176.300 -0.008 0.000 1.416 284 R CA 0.440 56.532 56.100 -0.012 0.000 1.064 284 R CB -0.682 29.609 30.300 -0.015 0.000 1.117 284 R HN 0.423 nan 8.270 nan 0.000 0.543 285 G N 0.974 109.771 108.800 -0.005 0.000 2.627 285 G HA2 -0.225 3.737 3.960 0.002 0.000 0.680 285 G HA3 -0.225 3.737 3.960 0.002 0.000 0.680 285 G C -0.403 174.497 174.900 -0.000 0.000 1.341 285 G CA -0.432 44.666 45.100 -0.003 0.000 0.835 285 G HN 0.350 nan 8.290 nan 0.000 0.643 286 T N 1.070 115.625 114.554 0.001 0.000 2.771 286 T HA 0.493 4.844 4.350 0.002 0.000 0.277 286 T C 0.599 175.301 174.700 0.004 0.000 0.919 286 T CA 0.565 62.667 62.100 0.003 0.000 1.163 286 T CB -0.364 68.505 68.868 0.002 0.000 0.876 286 T HN 0.629 nan 8.240 nan 0.000 0.545 287 K N 2.843 123.247 120.400 0.007 0.000 2.303 287 K HA 0.794 5.115 4.320 0.002 0.000 0.233 287 K C 0.110 176.717 176.600 0.011 0.000 1.046 287 K CA -1.261 55.031 56.287 0.009 0.000 0.895 287 K CB 1.429 33.936 32.500 0.011 0.000 1.220 287 K HN 0.596 nan 8.250 nan 0.000 0.470 288 A N 0.585 123.412 122.820 0.012 0.000 2.287 288 A HA 0.204 4.525 4.320 0.002 0.000 0.273 288 A C 0.740 178.334 177.584 0.016 0.000 1.091 288 A CA -0.263 51.781 52.037 0.012 0.000 0.817 288 A CB 0.161 19.167 19.000 0.011 0.000 1.069 288 A HN 0.569 nan 8.150 nan 0.000 0.492 289 L N 0.827 122.059 121.223 0.016 0.000 2.068 289 L HA -0.065 4.277 4.340 0.002 0.000 0.204 289 L C 2.942 179.825 176.870 0.022 0.000 1.076 289 L CA 2.875 57.727 54.840 0.020 0.000 0.753 289 L CB -1.041 41.028 42.059 0.016 0.000 0.910 289 L HN 0.954 nan 8.230 nan 0.000 0.439 290 T N -3.101 111.463 114.554 0.016 0.000 2.962 290 T HA -0.150 4.201 4.350 0.002 0.000 0.270 290 T C 0.958 175.670 174.700 0.019 0.000 1.088 290 T CA -0.033 62.075 62.100 0.014 0.000 1.127 290 T CB -0.536 68.337 68.868 0.008 0.000 0.883 290 T HN 0.336 nan 8.240 nan 0.000 0.493 291 E N 1.521 121.734 120.200 0.021 0.000 2.529 291 E HA 0.109 4.460 4.350 0.002 0.000 0.259 291 E C -0.613 176.009 176.600 0.036 0.000 0.966 291 E CA -0.311 56.103 56.400 0.024 0.000 0.937 291 E CB 0.497 30.210 29.700 0.021 0.000 0.923 291 E HN 0.208 nan 8.360 nan 0.000 0.468 292 V N 5.876 125.812 119.914 0.037 0.000 2.732 292 V HA 0.210 4.331 4.120 0.002 0.000 0.297 292 V C 0.400 176.530 176.094 0.060 0.000 1.060 292 V CA -0.283 62.049 62.300 0.054 0.000 1.038 292 V CB 1.115 32.966 31.823 0.047 0.000 1.003 292 V HN 0.536 nan 8.190 nan 0.000 0.481 293 I N 5.001 125.624 120.570 0.088 0.000 2.533 293 I HA 0.458 4.629 4.170 0.002 0.000 0.290 293 I C -2.611 173.557 176.117 0.085 0.000 1.056 293 I CA -2.207 59.136 61.300 0.071 0.000 1.057 293 I CB 2.483 40.518 38.000 0.058 0.000 1.240 293 I HN 0.475 nan 8.210 nan 0.000 0.423 294 P HA 0.353 nan 4.420 nan 0.000 0.296 294 P C -0.897 176.392 177.300 -0.019 0.000 1.306 294 P CA -0.661 62.461 63.100 0.036 0.000 0.818 294 P CB 1.547 33.262 31.700 0.026 0.000 0.969 295 L N 3.638 124.826 121.223 -0.059 0.000 2.410 295 L HA 0.207 4.548 4.340 0.002 0.000 0.273 295 L C 1.794 178.609 176.870 -0.092 0.000 1.144 295 L CA 0.642 55.393 54.840 -0.149 0.000 0.863 295 L CB -0.110 41.776 42.059 -0.288 0.000 1.140 295 L HN 0.501 nan 8.230 nan 0.000 0.463 296 T N -0.995 113.505 114.554 -0.089 0.000 2.732 296 T HA 0.137 4.488 4.350 0.002 0.000 0.287 296 T C 1.069 175.731 174.700 -0.062 0.000 0.993 296 T CA -0.109 61.955 62.100 -0.061 0.000 0.966 296 T CB 0.580 69.416 68.868 -0.054 0.000 1.047 296 T HN 0.706 nan 8.240 nan 0.000 0.527 297 E N 0.229 120.403 120.200 -0.045 0.000 2.017 297 E HA -0.188 4.164 4.350 0.002 0.000 0.193 297 E C 2.057 178.629 176.600 -0.047 0.000 0.997 297 E CA 1.536 57.912 56.400 -0.039 0.000 0.804 297 E CB -0.144 29.540 29.700 -0.028 0.000 0.757 297 E HN 0.815 nan 8.360 nan 0.000 0.448 298 E N -0.108 120.064 120.200 -0.047 0.000 2.268 298 E HA -0.146 4.205 4.350 0.002 0.000 0.195 298 E C 1.871 178.431 176.600 -0.067 0.000 0.995 298 E CA 0.558 56.928 56.400 -0.050 0.000 0.836 298 E CB 0.002 29.676 29.700 -0.043 0.000 0.763 298 E HN 0.345 nan 8.360 nan 0.000 0.491 299 A N 1.744 124.514 122.820 -0.084 0.000 1.840 299 A HA -0.170 4.151 4.320 0.002 0.000 0.214 299 A C 2.052 179.554 177.584 -0.137 0.000 1.198 299 A CA 0.925 52.890 52.037 -0.120 0.000 0.608 299 A CB -0.230 18.683 19.000 -0.145 0.000 0.839 299 A HN 0.031 nan 8.150 nan 0.000 0.443 300 E N -0.401 119.724 120.200 -0.126 0.000 2.097 300 E HA -0.215 4.136 4.350 0.002 0.000 0.196 300 E C 1.966 178.517 176.600 -0.081 0.000 1.000 300 E CA 1.380 57.712 56.400 -0.113 0.000 0.804 300 E CB -0.464 29.190 29.700 -0.076 0.000 0.740 300 E HN 0.482 nan 8.360 nan 0.000 0.454 301 L N 1.584 122.768 121.223 -0.065 0.000 1.943 301 L HA -0.205 4.136 4.340 0.002 0.000 0.215 301 L C 2.421 179.256 176.870 -0.057 0.000 1.074 301 L CA 2.289 57.099 54.840 -0.050 0.000 0.759 301 L CB -0.755 41.279 42.059 -0.041 0.000 0.888 301 L HN 0.094 nan 8.230 nan 0.000 0.433 302 E N -0.499 119.662 120.200 -0.066 0.000 2.086 302 E HA -0.332 4.020 4.350 0.002 0.000 0.205 302 E C 2.302 178.855 176.600 -0.079 0.000 1.027 302 E CA 2.373 58.731 56.400 -0.069 0.000 0.830 302 E CB -0.500 29.155 29.700 -0.076 0.000 0.751 302 E HN 0.562 nan 8.360 nan 0.000 0.456 303 L N 0.369 121.529 121.223 -0.104 0.000 1.951 303 L HA -0.282 4.059 4.340 0.002 0.000 0.222 303 L C 2.519 179.349 176.870 -0.067 0.000 1.078 303 L CA 2.265 57.041 54.840 -0.108 0.000 0.778 303 L CB -0.539 41.422 42.059 -0.162 0.000 0.893 303 L HN 0.277 nan 8.230 nan 0.000 0.436 304 A N -0.895 121.893 122.820 -0.053 0.000 1.940 304 A HA -0.310 4.011 4.320 0.002 0.000 0.219 304 A C 2.157 179.720 177.584 -0.034 0.000 1.176 304 A CA 2.011 54.030 52.037 -0.030 0.000 0.631 304 A CB -0.786 18.201 19.000 -0.020 0.000 0.814 304 A HN 0.706 nan 8.150 nan 0.000 0.446 305 E N -0.119 120.056 120.200 -0.041 0.000 2.038 305 E HA -0.236 4.115 4.350 0.002 0.000 0.195 305 E C 1.890 178.460 176.600 -0.050 0.000 1.000 305 E CA 1.432 57.808 56.400 -0.039 0.000 0.803 305 E CB -0.135 29.541 29.700 -0.040 0.000 0.750 305 E HN 0.610 nan 8.360 nan 0.000 0.448 306 N N 0.536 119.198 118.700 -0.063 0.000 2.025 306 N HA -0.194 4.547 4.740 0.002 0.000 0.194 306 N C 1.863 177.314 175.510 -0.097 0.000 1.044 306 N CA 1.004 54.002 53.050 -0.086 0.000 0.851 306 N CB -0.482 37.953 38.487 -0.086 0.000 1.036 306 N HN 0.138 nan 8.380 nan 0.000 0.422 307 R N 1.141 121.601 120.500 -0.067 0.000 2.204 307 R HA -0.151 4.190 4.340 0.002 0.000 0.253 307 R C 1.587 177.853 176.300 -0.056 0.000 1.172 307 R CA 1.235 57.303 56.100 -0.053 0.000 0.994 307 R CB 0.118 30.409 30.300 -0.016 0.000 0.874 307 R HN 0.308 nan 8.270 nan 0.000 0.462 308 E N 0.243 120.413 120.200 -0.050 0.000 2.046 308 E HA -0.157 4.194 4.350 0.002 0.000 0.190 308 E C 2.070 178.638 176.600 -0.052 0.000 0.982 308 E CA 0.829 57.208 56.400 -0.034 0.000 0.800 308 E CB -0.096 29.592 29.700 -0.019 0.000 0.756 308 E HN 0.324 nan 8.360 nan 0.000 0.449 309 I N 1.515 122.032 120.570 -0.089 0.000 2.194 309 I HA -0.274 3.897 4.170 0.002 0.000 0.246 309 I C 2.353 178.322 176.117 -0.246 0.000 1.093 309 I CA 1.135 62.360 61.300 -0.125 0.000 1.355 309 I CB -1.157 36.742 38.000 -0.168 0.000 1.046 309 I HN 0.125 nan 8.210 nan 0.000 0.413 310 L N 0.237 121.252 121.223 -0.348 0.000 2.642 310 L HA -0.150 4.191 4.340 0.002 0.000 0.236 310 L C 2.249 179.070 176.870 -0.080 0.000 1.169 310 L CA 0.647 55.236 54.840 -0.418 0.000 0.851 310 L CB -0.581 41.311 42.059 -0.280 0.000 0.968 310 L HN 0.264 nan 8.230 nan 0.000 0.453 311 K N 0.237 120.632 120.400 -0.008 0.000 2.190 311 K HA 0.030 4.351 4.320 0.002 0.000 0.202 311 K C 0.819 177.498 176.600 0.133 0.000 1.045 311 K CA 0.303 56.630 56.287 0.067 0.000 0.976 311 K CB 0.069 32.596 32.500 0.044 0.000 0.849 311 K HN 0.031 nan 8.250 nan 0.000 0.468 312 E N 3.106 123.398 120.200 0.153 0.000 2.166 312 E HA 0.133 4.484 4.350 0.002 0.000 0.279 312 E C -2.533 174.239 176.600 0.286 0.000 1.095 312 E CA -2.662 53.860 56.400 0.203 0.000 0.888 312 E CB 0.671 30.496 29.700 0.209 0.000 1.041 312 E HN -0.108 nan 8.360 nan 0.000 0.414 313 P HA -0.070 nan 4.420 nan 0.000 0.268 313 P C -0.180 177.154 177.300 0.057 0.000 1.208 313 P CA -0.307 62.882 63.100 0.149 0.000 0.777 313 P CB 0.617 32.388 31.700 0.119 0.000 0.875 314 V N 3.207 123.003 119.914 -0.198 0.000 3.840 314 V HA -0.088 4.033 4.120 0.002 0.000 0.300 314 V C -0.157 175.903 176.094 -0.056 0.000 1.124 314 V CA 0.519 62.612 62.300 -0.345 0.000 1.229 314 V CB -0.137 31.457 31.823 -0.381 0.000 1.114 314 V HN 0.557 nan 8.190 nan 0.000 0.491 315 H N 1.197 120.255 119.070 -0.021 0.000 2.529 315 H HA 0.624 5.181 4.556 0.002 0.000 0.348 315 H C 0.587 175.929 175.328 0.023 0.000 1.079 315 H CA -0.426 55.636 56.048 0.024 0.000 1.198 315 H CB 1.614 31.401 29.762 0.043 0.000 1.521 315 H HN 1.046 nan 8.280 nan 0.000 0.514 316 G N 1.811 110.718 108.800 0.178 0.000 2.175 316 G HA2 -0.264 3.697 3.960 0.002 0.000 0.182 316 G HA3 -0.264 3.697 3.960 0.002 0.000 0.182 316 G C 0.195 174.878 174.900 -0.362 0.000 1.003 316 G CA -0.005 45.164 45.100 0.116 0.000 0.666 316 G HN 0.689 nan 8.290 nan 0.000 0.506 317 V N 0.084 119.908 119.914 -0.148 0.000 2.071 317 V HA 0.657 4.779 4.120 0.002 0.000 0.254 317 V C 0.096 176.139 176.094 -0.085 0.000 1.456 317 V CA -1.017 61.165 62.300 -0.196 0.000 1.383 317 V CB -1.673 30.125 31.823 -0.040 0.000 1.433 317 V HN 0.767 nan 8.190 nan 0.000 0.499 318 Y N 1.681 122.028 120.300 0.077 0.000 2.342 318 Y HA 0.690 5.241 4.550 0.001 0.000 0.338 318 Y C -0.224 175.728 175.900 0.087 0.000 0.965 318 Y CA -2.849 55.306 58.100 0.091 0.000 1.159 318 Y CB 0.183 38.672 38.460 0.049 0.000 1.157 318 Y HN 0.434 nan 8.280 nan 0.000 0.486 319 Y N 3.303 123.694 120.300 0.152 0.000 2.702 319 Y HA 0.242 4.793 4.550 0.002 0.000 0.336 319 Y C -0.500 175.459 175.900 0.099 0.000 1.235 319 Y CA -0.052 58.075 58.100 0.046 0.000 1.492 319 Y CB 0.653 39.191 38.460 0.130 0.000 1.308 319 Y HN 0.828 nan 8.280 nan 0.000 0.589 320 D N 8.192 128.048 120.400 -0.907 0.000 2.402 320 D HA 0.281 4.922 4.640 0.002 0.000 0.252 320 D C -2.114 173.633 176.300 -0.921 0.000 1.294 320 D CA -2.335 51.241 54.000 -0.707 0.000 0.948 320 D CB 1.523 42.190 40.800 -0.221 0.000 1.202 320 D HN 0.344 nan 8.370 nan 0.000 0.561 321 P HA -0.207 nan 4.420 nan 0.000 0.219 321 P C 1.003 178.213 177.300 -0.149 0.000 1.144 321 P CA 0.914 63.805 63.100 -0.349 0.000 0.806 321 P CB 0.139 31.783 31.700 -0.093 0.000 0.771 322 S N -2.202 113.399 115.700 -0.165 0.000 2.607 322 S HA 0.062 4.533 4.470 0.002 0.000 0.224 322 S C 0.746 175.299 174.600 -0.078 0.000 0.969 322 S CA -0.094 58.052 58.200 -0.090 0.000 0.927 322 S CB -0.545 62.608 63.200 -0.079 0.000 0.772 322 S HN 0.163 nan 8.310 nan 0.000 0.533 323 K N 0.575 120.913 120.400 -0.103 0.000 2.350 323 K HA 0.481 4.802 4.320 0.002 0.000 0.241 323 K C -1.224 175.338 176.600 -0.063 0.000 0.994 323 K CA -0.983 55.257 56.287 -0.079 0.000 0.839 323 K CB 0.798 33.242 32.500 -0.093 0.000 1.244 323 K HN 0.009 nan 8.250 nan 0.000 0.443 324 D N 0.611 120.972 120.400 -0.065 0.000 2.384 324 D HA 0.198 4.839 4.640 0.002 0.000 0.244 324 D C -0.828 175.387 176.300 -0.141 0.000 1.251 324 D CA -0.131 53.823 54.000 -0.075 0.000 0.961 324 D CB 0.511 41.267 40.800 -0.073 0.000 1.116 324 D HN 0.048 nan 8.370 nan 0.000 0.484 325 L N 1.434 122.544 121.223 -0.189 0.000 2.325 325 L HA 0.346 4.687 4.340 0.002 0.000 0.281 325 L C -1.099 175.539 176.870 -0.386 0.000 1.004 325 L CA -0.464 54.183 54.840 -0.321 0.000 0.823 325 L CB 1.173 43.025 42.059 -0.345 0.000 1.236 325 L HN 0.201 nan 8.230 nan 0.000 0.415 326 I N 4.119 124.356 120.570 -0.555 0.000 2.354 326 I HA 0.604 4.775 4.170 0.002 0.000 0.292 326 I C 0.199 175.857 176.117 -0.765 0.000 0.989 326 I CA -0.557 60.336 61.300 -0.678 0.000 1.188 326 I CB 1.349 38.785 38.000 -0.940 0.000 1.342 326 I HN 0.657 nan 8.210 nan 0.000 0.457 327 A N 6.433 128.865 122.820 -0.648 0.000 2.331 327 A HA 0.699 5.020 4.320 0.002 0.000 0.320 327 A C -0.351 177.023 177.584 -0.349 0.000 1.138 327 A CA -0.590 51.086 52.037 -0.601 0.000 0.790 327 A CB 1.225 19.576 19.000 -1.082 0.000 1.206 327 A HN 0.744 nan 8.150 nan 0.000 0.470 328 E N 1.893 122.018 120.200 -0.126 0.000 2.222 328 E HA 0.488 4.839 4.350 0.002 0.000 0.267 328 E C -1.125 175.514 176.600 0.065 0.000 0.884 328 E CA -0.698 55.713 56.400 0.018 0.000 0.764 328 E CB 1.953 31.735 29.700 0.136 0.000 1.169 328 E HN 0.509 nan 8.360 nan 0.000 0.413 329 I N 2.283 122.914 120.570 0.102 0.000 2.474 329 I HA 0.299 4.470 4.170 0.002 0.000 0.294 329 I C -0.366 175.829 176.117 0.129 0.000 1.005 329 I CA -0.930 60.471 61.300 0.169 0.000 1.113 329 I CB 1.429 39.571 38.000 0.236 0.000 1.289 329 I HN 0.457 nan 8.210 nan 0.000 0.436 330 Q N 3.768 123.614 119.800 0.075 0.000 2.316 330 Q HA 0.367 4.708 4.340 0.002 0.000 0.264 330 Q C -0.387 175.564 176.000 -0.082 0.000 0.987 330 Q CA -0.511 55.251 55.803 -0.068 0.000 0.852 330 Q CB 2.386 30.961 28.738 -0.271 0.000 1.287 330 Q HN 0.380 nan 8.270 nan 0.000 0.448 331 K N 2.310 122.582 120.400 -0.213 0.000 2.284 331 K HA 0.101 4.422 4.320 0.002 0.000 0.287 331 K C 0.020 176.347 176.600 -0.455 0.000 1.081 331 K CA -0.080 55.847 56.287 -0.600 0.000 0.910 331 K CB 0.659 32.829 32.500 -0.549 0.000 1.088 331 K HN 0.516 nan 8.250 nan 0.000 0.478 332 Q N 2.561 122.064 119.800 -0.496 0.000 2.356 332 Q HA 0.121 4.462 4.340 0.002 0.000 0.205 332 Q C 0.656 176.491 176.000 -0.275 0.000 0.901 332 Q CA 0.590 56.216 55.803 -0.294 0.000 0.938 332 Q CB 0.681 29.306 28.738 -0.189 0.000 1.081 332 Q HN 1.012 nan 8.270 nan 0.000 0.517 333 G N 1.492 110.051 108.800 -0.403 0.000 2.888 333 G HA2 -0.338 3.623 3.960 0.002 0.000 0.441 333 G HA3 -0.338 3.623 3.960 0.002 0.000 0.441 333 G C -0.196 174.612 174.900 -0.153 0.000 1.461 333 G CA 0.094 45.042 45.100 -0.252 0.000 0.897 333 G HN 0.300 nan 8.290 nan 0.000 0.547 334 Q N -1.725 118.029 119.800 -0.076 0.000 2.424 334 Q HA -0.197 4.144 4.340 0.002 0.000 0.234 334 Q C 1.750 177.756 176.000 0.011 0.000 0.748 334 Q CA 2.236 58.023 55.803 -0.026 0.000 1.286 334 Q CB -1.694 27.026 28.738 -0.030 0.000 1.494 334 Q HN 2.911 nan 8.270 nan 0.000 0.683 335 G N 0.135 108.951 108.800 0.026 0.000 2.159 335 G HA2 -0.365 3.596 3.960 0.002 0.000 0.256 335 G HA3 -0.365 3.596 3.960 0.002 0.000 0.256 335 G C -0.119 174.924 174.900 0.238 0.000 0.977 335 G CA 0.734 45.941 45.100 0.179 0.000 0.652 335 G HN 0.386 nan 8.290 nan 0.000 0.531 336 Q N -0.632 119.191 119.800 0.038 0.000 2.235 336 Q HA 0.650 4.991 4.340 0.002 0.000 0.250 336 Q C -0.615 175.354 176.000 -0.052 0.000 0.909 336 Q CA -0.621 55.237 55.803 0.093 0.000 0.910 336 Q CB 0.609 29.355 28.738 0.013 0.000 1.223 336 Q HN 0.343 nan 8.270 nan 0.000 0.432 337 W N 0.955 122.340 121.300 0.143 0.000 3.031 337 W HA 0.652 5.312 4.660 0.001 0.000 0.337 337 W C -0.854 175.750 176.519 0.142 0.000 1.187 337 W CA -0.530 56.904 57.345 0.149 0.000 1.166 337 W CB 1.919 31.509 29.460 0.216 0.000 1.437 337 W HN 0.715 nan 8.180 nan 0.000 0.551 338 T N -0.619 114.121 114.554 0.310 0.000 2.900 338 T HA 0.793 5.144 4.350 0.002 0.000 0.303 338 T C -1.451 173.350 174.700 0.169 0.000 1.142 338 T CA -0.755 61.443 62.100 0.163 0.000 1.007 338 T CB 1.970 70.805 68.868 -0.056 0.000 1.156 338 T HN 0.631 nan 8.240 nan 0.000 0.490 339 Y N -0.501 119.731 120.300 -0.114 0.000 2.625 339 Y HA 0.850 5.401 4.550 0.001 0.000 0.338 339 Y C -1.586 174.191 175.900 -0.205 0.000 1.123 339 Y CA -1.354 56.659 58.100 -0.144 0.000 1.046 339 Y CB 1.342 39.757 38.460 -0.074 0.000 1.299 339 Y HN 0.704 nan 8.280 nan 0.000 0.464 340 Q N 1.960 121.687 119.800 -0.121 0.000 2.389 340 Q HA 0.732 5.073 4.340 0.002 0.000 0.277 340 Q C -1.573 174.431 176.000 0.007 0.000 1.082 340 Q CA -0.592 55.131 55.803 -0.135 0.000 0.810 340 Q CB 3.355 32.047 28.738 -0.078 0.000 1.374 340 Q HN 0.757 nan 8.270 nan 0.000 0.422 341 I N 2.844 123.409 120.570 -0.008 0.000 2.466 341 I HA 0.594 4.765 4.170 0.002 0.000 0.289 341 I C -1.169 174.883 176.117 -0.109 0.000 1.026 341 I CA -1.035 60.180 61.300 -0.142 0.000 1.078 341 I CB 0.928 38.870 38.000 -0.096 0.000 1.249 341 I HN 0.676 nan 8.210 nan 0.000 0.429 342 Y N 3.043 123.222 120.300 -0.201 0.000 2.689 342 Y HA 0.511 5.062 4.550 0.002 0.000 0.333 342 Y C -0.145 175.619 175.900 -0.226 0.000 1.190 342 Y CA -0.887 57.092 58.100 -0.202 0.000 1.063 342 Y CB 1.113 39.487 38.460 -0.143 0.000 1.294 342 Y HN 0.417 nan 8.280 nan 0.000 0.466 343 Q N -0.487 119.329 119.800 0.027 0.000 2.422 343 Q HA 0.274 4.615 4.340 0.002 0.000 0.255 343 Q C -0.698 175.350 176.000 0.080 0.000 0.864 343 Q CA 0.246 56.021 55.803 -0.047 0.000 0.968 343 Q CB 1.151 29.820 28.738 -0.115 0.000 1.130 343 Q HN 0.597 nan 8.270 nan 0.000 0.556 344 E N 1.372 121.633 120.200 0.101 0.000 2.293 344 E HA 0.313 4.665 4.350 0.002 0.000 0.270 344 E C -2.644 173.855 176.600 -0.169 0.000 0.879 344 E CA -2.283 54.110 56.400 -0.011 0.000 0.756 344 E CB 1.945 31.602 29.700 -0.071 0.000 1.208 344 E HN -0.043 nan 8.360 nan 0.000 0.428 345 P HA -0.052 nan 4.420 nan 0.000 0.262 345 P C -0.152 176.748 177.300 -0.666 0.000 1.182 345 P CA 0.255 62.846 63.100 -0.848 0.000 0.761 345 P CB 0.171 31.337 31.700 -0.889 0.000 0.795 346 F N -0.049 119.678 119.950 -0.372 0.000 2.748 346 F HA -0.191 4.336 4.527 0.001 0.000 0.370 346 F C 0.793 176.467 175.800 -0.211 0.000 0.620 346 F CA 0.874 58.724 58.000 -0.249 0.000 1.233 346 F CB -1.984 36.874 39.000 -0.238 0.000 1.708 346 F HN 0.357 nan 8.300 nan 0.000 0.298 347 K N 1.671 122.021 120.400 -0.083 0.000 2.847 347 K HA 0.266 4.587 4.320 0.002 0.000 0.213 347 K C 0.096 176.676 176.600 -0.033 0.000 1.174 347 K CA -0.234 56.002 56.287 -0.085 0.000 1.095 347 K CB -0.027 32.393 32.500 -0.133 0.000 1.581 347 K HN 0.178 nan 8.250 nan 0.000 0.514 348 N N 1.499 120.203 118.700 0.006 0.000 2.407 348 N HA -0.002 4.739 4.740 0.002 0.000 0.250 348 N C 0.980 176.516 175.510 0.043 0.000 1.236 348 N CA 0.249 53.343 53.050 0.072 0.000 0.879 348 N CB 1.250 39.786 38.487 0.082 0.000 1.088 348 N HN 0.277 nan 8.380 nan 0.000 0.450 349 L N 0.864 122.117 121.223 0.050 0.000 2.556 349 L HA 0.205 4.546 4.340 0.002 0.000 0.226 349 L C 0.796 177.776 176.870 0.183 0.000 1.089 349 L CA 0.423 55.319 54.840 0.094 0.000 0.864 349 L CB 0.244 42.297 42.059 -0.009 0.000 1.067 349 L HN 0.521 nan 8.230 nan 0.000 0.477 350 K N -0.248 120.220 120.400 0.114 0.000 2.642 350 K HA 0.336 4.658 4.320 0.002 0.000 0.290 350 K C -1.569 174.986 176.600 -0.075 0.000 1.006 350 K CA -0.372 55.955 56.287 0.067 0.000 0.869 350 K CB 2.129 34.715 32.500 0.142 0.000 1.499 350 K HN -0.132 nan 8.250 nan 0.000 0.403 351 T N -0.485 113.959 114.554 -0.183 0.000 3.548 351 T HA 0.599 4.950 4.350 0.002 0.000 0.329 351 T C -0.328 174.106 174.700 -0.445 0.000 0.960 351 T CA -0.534 61.340 62.100 -0.376 0.000 1.041 351 T CB 1.216 69.978 68.868 -0.175 0.000 1.065 351 T HN 0.685 nan 8.240 nan 0.000 0.459 352 G N 2.015 110.274 108.800 -0.901 0.000 3.222 352 G HA2 0.846 4.807 3.960 0.002 0.000 0.263 352 G HA3 0.846 4.807 3.960 0.002 0.000 0.263 352 G C -1.312 173.471 174.900 -0.194 0.000 1.312 352 G CA -1.096 43.743 45.100 -0.435 0.000 0.934 352 G HN 0.767 nan 8.290 nan 0.000 0.577 353 K N -1.859 118.645 120.400 0.173 0.000 2.197 353 K HA 0.590 4.911 4.320 0.002 0.000 0.247 353 K C -2.070 174.805 176.600 0.458 0.000 1.077 353 K CA -0.810 55.652 56.287 0.291 0.000 0.882 353 K CB 2.551 35.154 32.500 0.172 0.000 1.396 353 K HN 0.436 nan 8.250 nan 0.000 0.482 354 Y N 0.187 120.639 120.300 0.254 0.000 2.358 354 Y HA 0.462 5.013 4.550 0.002 0.000 0.324 354 Y C -1.288 174.745 175.900 0.222 0.000 1.123 354 Y CA -0.578 57.644 58.100 0.202 0.000 1.067 354 Y CB 1.293 39.842 38.460 0.148 0.000 1.230 354 Y HN 0.758 nan 8.280 nan 0.000 0.429 355 A N 5.774 128.377 122.820 -0.360 0.000 2.450 355 A HA 0.666 4.987 4.320 0.002 0.000 0.281 355 A C -0.150 177.257 177.584 -0.296 0.000 1.372 355 A CA -0.794 51.111 52.037 -0.220 0.000 0.886 355 A CB 0.509 19.421 19.000 -0.147 0.000 1.462 355 A HN 0.819 nan 8.150 nan 0.000 0.514 356 R N -0.690 119.734 120.500 -0.127 0.000 2.707 356 R HA 0.249 4.590 4.340 0.002 0.000 0.270 356 R C -0.545 175.687 176.300 -0.113 0.000 1.083 356 R CA -0.433 55.626 56.100 -0.070 0.000 1.182 356 R CB 0.193 30.483 30.300 -0.018 0.000 1.084 356 R HN 0.626 nan 8.270 nan 0.000 0.528 357 M N 2.489 122.052 119.600 -0.063 0.000 2.180 357 M HA 0.195 4.676 4.480 0.002 0.000 0.358 357 M C -0.031 176.232 176.300 -0.061 0.000 1.233 357 M CA 0.008 55.264 55.300 -0.072 0.000 1.114 357 M CB 0.938 33.486 32.600 -0.087 0.000 1.594 357 M HN 0.459 nan 8.290 nan 0.000 0.467 358 R N 1.045 121.511 120.500 -0.057 0.000 2.215 358 R HA 0.468 4.809 4.340 0.002 0.000 0.336 358 R C 0.716 176.990 176.300 -0.043 0.000 0.996 358 R CA 0.758 56.834 56.100 -0.040 0.000 0.847 358 R CB 0.413 30.696 30.300 -0.028 0.000 1.127 358 R HN 0.981 nan 8.270 nan 0.000 0.465 359 G N 2.005 110.781 108.800 -0.040 0.000 2.175 359 G HA2 -0.248 3.713 3.960 0.002 0.000 0.244 359 G HA3 -0.248 3.713 3.960 0.002 0.000 0.244 359 G C -0.202 174.656 174.900 -0.069 0.000 0.982 359 G CA 0.074 45.150 45.100 -0.041 0.000 0.641 359 G HN 0.873 nan 8.290 nan 0.000 0.527 360 A N -0.743 122.012 122.820 -0.108 0.000 2.475 360 A HA 0.953 5.275 4.320 0.002 0.000 0.281 360 A C -0.190 177.281 177.584 -0.188 0.000 1.263 360 A CA 0.189 52.088 52.037 -0.231 0.000 0.776 360 A CB 0.639 19.430 19.000 -0.348 0.000 1.347 360 A HN 1.486 nan 8.150 nan 0.000 0.443 361 H N -1.581 117.474 119.070 -0.025 0.000 2.630 361 H HA 0.683 5.240 4.556 0.002 0.000 0.343 361 H C -0.035 175.278 175.328 -0.024 0.000 1.232 361 H CA -0.169 55.865 56.048 -0.023 0.000 1.294 361 H CB 0.343 30.088 29.762 -0.029 0.000 1.746 361 H HN 0.495 nan 8.280 nan 0.000 0.593 362 T N -0.264 114.414 114.554 0.206 0.000 3.281 362 T HA 0.180 4.531 4.350 0.002 0.000 0.359 362 T C -0.208 174.576 174.700 0.139 0.000 1.459 362 T CA -1.008 61.181 62.100 0.149 0.000 1.114 362 T CB -0.917 68.014 68.868 0.105 0.000 1.162 362 T HN 0.661 nan 8.240 nan 0.000 0.665 363 N N 2.770 121.564 118.700 0.157 0.000 2.501 363 N HA 0.160 4.901 4.740 0.002 0.000 0.245 363 N C 0.492 176.040 175.510 0.063 0.000 0.974 363 N CA -0.325 52.747 53.050 0.036 0.000 0.941 363 N CB 1.540 39.991 38.487 -0.061 0.000 1.122 363 N HN 0.481 nan 8.380 nan 0.000 0.507 364 D N 2.819 123.291 120.400 0.120 0.000 2.303 364 D HA -0.235 4.406 4.640 0.002 0.000 0.190 364 D C 1.701 178.154 176.300 0.254 0.000 1.011 364 D CA 1.759 55.908 54.000 0.248 0.000 0.860 364 D CB 0.164 41.088 40.800 0.206 0.000 0.961 364 D HN 0.355 nan 8.370 nan 0.000 0.453 365 V N 0.269 120.292 119.914 0.181 0.000 2.220 365 V HA -0.293 3.828 4.120 0.002 0.000 0.246 365 V C 2.468 178.631 176.094 0.115 0.000 1.049 365 V CA 2.272 64.713 62.300 0.235 0.000 1.003 365 V CB -0.649 31.355 31.823 0.302 0.000 0.634 365 V HN 0.294 nan 8.190 nan 0.000 0.444 366 K N -0.460 119.852 120.400 -0.146 0.000 2.077 366 K HA -0.341 3.980 4.320 0.002 0.000 0.213 366 K C 2.256 178.756 176.600 -0.167 0.000 1.051 366 K CA 2.399 58.434 56.287 -0.420 0.000 0.929 366 K CB -0.243 31.746 32.500 -0.852 0.000 0.715 366 K HN 0.578 nan 8.250 nan 0.000 0.451 367 Q N 0.445 120.171 119.800 -0.122 0.000 2.045 367 Q HA -0.205 4.136 4.340 0.002 0.000 0.206 367 Q C 2.312 178.003 176.000 -0.515 0.000 0.991 367 Q CA 1.946 57.628 55.803 -0.201 0.000 0.851 367 Q CB -0.219 28.487 28.738 -0.053 0.000 0.911 367 Q HN 0.397 nan 8.270 nan 0.000 0.418 368 L N 0.238 121.147 121.223 -0.522 0.000 2.013 368 L HA -0.261 4.081 4.340 0.002 0.000 0.212 368 L C 2.348 179.161 176.870 -0.095 0.000 1.073 368 L CA 1.614 56.175 54.840 -0.465 0.000 0.753 368 L CB -0.590 41.472 42.059 0.004 0.000 0.890 368 L HN 0.385 nan 8.230 nan 0.000 0.432 369 T N -0.596 114.052 114.554 0.156 0.000 2.665 369 T HA -0.248 4.103 4.350 0.002 0.000 0.268 369 T C 1.584 176.317 174.700 0.056 0.000 1.035 369 T CA 1.868 64.141 62.100 0.288 0.000 1.151 369 T CB -0.274 68.774 68.868 0.300 0.000 0.862 369 T HN 0.485 nan 8.240 nan 0.000 0.438 370 E N 1.324 121.461 120.200 -0.105 0.000 2.017 370 E HA -0.070 4.281 4.350 0.002 0.000 0.193 370 E C 2.720 179.060 176.600 -0.434 0.000 0.997 370 E CA 0.995 57.286 56.400 -0.181 0.000 0.804 370 E CB -0.381 29.288 29.700 -0.051 0.000 0.757 370 E HN 0.481 nan 8.360 nan 0.000 0.448 371 A N 1.563 123.860 122.820 -0.872 0.000 1.884 371 A HA -0.235 4.087 4.320 0.002 0.000 0.219 371 A C 2.626 179.900 177.584 -0.517 0.000 1.197 371 A CA 2.008 53.336 52.037 -1.181 0.000 0.637 371 A CB -1.125 17.171 19.000 -1.173 0.000 0.827 371 A HN 0.142 nan 8.150 nan 0.000 0.450 372 V N 0.068 119.842 119.914 -0.234 0.000 2.332 372 V HA -0.368 3.753 4.120 0.002 0.000 0.248 372 V C 2.675 178.768 176.094 -0.002 0.000 1.055 372 V CA 2.403 64.672 62.300 -0.051 0.000 1.038 372 V CB -1.057 30.730 31.823 -0.060 0.000 0.651 372 V HN 0.688 nan 8.190 nan 0.000 0.450 373 Q N -0.463 119.321 119.800 -0.027 0.000 2.084 373 Q HA -0.213 4.128 4.340 0.002 0.000 0.202 373 Q C 2.439 178.503 176.000 0.107 0.000 0.978 373 Q CA 1.169 57.018 55.803 0.076 0.000 0.844 373 Q CB -0.321 28.272 28.738 -0.242 0.000 0.898 373 Q HN 0.428 nan 8.270 nan 0.000 0.426 374 K N 1.214 121.572 120.400 -0.070 0.000 2.001 374 K HA -0.175 4.146 4.320 0.002 0.000 0.214 374 K C 2.024 178.538 176.600 -0.143 0.000 1.050 374 K CA 1.323 57.558 56.287 -0.087 0.000 0.934 374 K CB -0.338 32.059 32.500 -0.172 0.000 0.718 374 K HN 0.189 nan 8.250 nan 0.000 0.443 375 I N 1.269 121.697 120.570 -0.236 0.000 2.248 375 I HA -0.246 3.925 4.170 0.002 0.000 0.248 375 I C 2.209 178.279 176.117 -0.078 0.000 1.107 375 I CA 1.513 62.643 61.300 -0.284 0.000 1.373 375 I CB -1.979 35.837 38.000 -0.308 0.000 1.055 375 I HN 0.174 nan 8.210 nan 0.000 0.418 376 T N 0.972 115.582 114.554 0.094 0.000 2.674 376 T HA -0.159 4.192 4.350 0.002 0.000 0.265 376 T C 1.990 176.544 174.700 -0.242 0.000 1.039 376 T CA 2.401 64.471 62.100 -0.050 0.000 1.150 376 T CB -0.759 67.984 68.868 -0.208 0.000 0.864 376 T HN 0.587 nan 8.240 nan 0.000 0.427 377 T N 1.376 115.886 114.554 -0.074 0.000 2.684 377 T HA -0.138 4.213 4.350 0.002 0.000 0.267 377 T C 1.780 176.384 174.700 -0.161 0.000 1.036 377 T CA 1.394 63.488 62.100 -0.010 0.000 1.148 377 T CB -0.596 68.428 68.868 0.260 0.000 0.863 377 T HN 0.440 nan 8.240 nan 0.000 0.436 378 E N 1.126 121.164 120.200 -0.271 0.000 2.130 378 E HA -0.135 4.216 4.350 0.002 0.000 0.196 378 E C 2.563 178.904 176.600 -0.432 0.000 0.998 378 E CA 1.538 57.593 56.400 -0.574 0.000 0.806 378 E CB -0.214 29.001 29.700 -0.807 0.000 0.738 378 E HN 0.580 nan 8.360 nan 0.000 0.459 379 S N 0.437 115.962 115.700 -0.292 0.000 2.387 379 S HA -0.082 4.389 4.470 0.002 0.000 0.226 379 S C 2.006 176.396 174.600 -0.351 0.000 1.026 379 S CA 0.623 58.722 58.200 -0.169 0.000 0.972 379 S CB -0.102 63.047 63.200 -0.084 0.000 0.814 379 S HN 0.210 nan 8.310 nan 0.000 0.477 380 I N 1.369 121.657 120.570 -0.469 0.000 2.113 380 I HA -0.160 4.011 4.170 0.002 0.000 0.238 380 I C 2.226 177.981 176.117 -0.603 0.000 1.070 380 I CA 1.036 61.935 61.300 -0.668 0.000 1.332 380 I CB -0.780 36.787 38.000 -0.722 0.000 1.044 380 I HN 0.127 nan 8.210 nan 0.000 0.402 381 V N 1.305 120.953 119.914 -0.443 0.000 2.324 381 V HA -0.291 3.830 4.120 0.002 0.000 0.250 381 V C 2.252 178.219 176.094 -0.211 0.000 1.060 381 V CA 2.072 64.225 62.300 -0.245 0.000 1.042 381 V CB -0.500 31.352 31.823 0.048 0.000 0.650 381 V HN 0.362 nan 8.190 nan 0.000 0.450 382 I N -2.326 117.963 120.570 -0.468 0.000 2.585 382 I HA -0.090 4.081 4.170 0.002 0.000 0.254 382 I C 1.965 177.453 176.117 -1.049 0.000 1.129 382 I CA 1.190 62.009 61.300 -0.802 0.000 1.455 382 I CB -0.115 37.061 38.000 -1.373 0.000 1.111 382 I HN 0.373 nan 8.210 nan 0.000 0.433 383 W N 0.195 121.099 121.300 -0.660 0.000 2.741 383 W HA 0.382 5.044 4.660 0.003 0.000 0.317 383 W C 1.145 176.969 176.519 -1.158 0.000 1.029 383 W CA 0.413 57.230 57.345 -0.879 0.000 1.511 383 W CB -0.155 28.750 29.460 -0.925 0.000 1.025 383 W HN 0.186 nan 8.180 nan 0.000 0.554 384 G N 2.875 110.974 108.800 -1.168 0.000 2.338 384 G HA2 -0.303 3.658 3.960 0.002 0.000 0.296 384 G HA3 -0.303 3.658 3.960 0.002 0.000 0.296 384 G C -0.089 174.542 174.900 -0.448 0.000 1.040 384 G CA 0.761 45.305 45.100 -0.925 0.000 1.004 384 G HN 0.226 nan 8.290 nan 0.000 0.509 385 K N -1.041 119.092 120.400 -0.445 0.000 2.575 385 K HA 0.552 4.873 4.320 0.002 0.000 0.279 385 K C -0.605 175.822 176.600 -0.289 0.000 0.969 385 K CA -0.829 55.319 56.287 -0.231 0.000 0.868 385 K CB 1.543 34.005 32.500 -0.063 0.000 1.457 385 K HN 0.082 nan 8.250 nan 0.000 0.426 386 T N 3.103 117.556 114.554 -0.169 0.000 2.829 386 T HA 0.421 4.772 4.350 0.002 0.000 0.282 386 T C -2.421 172.230 174.700 -0.082 0.000 0.990 386 T CA -1.382 60.631 62.100 -0.145 0.000 1.028 386 T CB 1.313 70.140 68.868 -0.069 0.000 0.951 386 T HN 0.343 nan 8.240 nan 0.000 0.460 387 P HA 0.315 nan 4.420 nan 0.000 0.278 387 P C -0.802 176.445 177.300 -0.089 0.000 1.258 387 P CA -0.788 62.178 63.100 -0.224 0.000 0.811 387 P CB 0.936 32.353 31.700 -0.472 0.000 1.063 388 K N 1.898 122.196 120.400 -0.171 0.000 2.253 388 K HA 0.318 4.640 4.320 0.002 0.000 0.277 388 K C -0.783 175.760 176.600 -0.094 0.000 1.053 388 K CA -0.640 55.624 56.287 -0.038 0.000 0.892 388 K CB -0.112 32.334 32.500 -0.091 0.000 1.102 388 K HN 0.306 nan 8.250 nan 0.000 0.469 389 F N 2.565 122.450 119.950 -0.108 0.000 2.396 389 F HA 0.266 4.794 4.527 0.002 0.000 0.343 389 F C 1.088 176.811 175.800 -0.129 0.000 1.104 389 F CA -0.301 57.638 58.000 -0.103 0.000 1.161 389 F CB 0.839 39.800 39.000 -0.065 0.000 1.146 389 F HN 0.147 nan 8.300 nan 0.000 0.522 390 K N 4.894 125.312 120.400 0.029 0.000 2.357 390 K HA 0.366 4.687 4.320 0.002 0.000 0.251 390 K C -0.935 175.676 176.600 0.017 0.000 1.069 390 K CA -0.272 56.017 56.287 0.004 0.000 0.994 390 K CB 0.487 33.008 32.500 0.036 0.000 1.411 390 K HN 0.509 nan 8.250 nan 0.000 0.450 391 L N 4.846 126.020 121.223 -0.081 0.000 2.360 391 L HA 0.179 4.520 4.340 0.002 0.000 0.276 391 L C -1.631 175.268 176.870 0.048 0.000 1.121 391 L CA -1.716 53.060 54.840 -0.108 0.000 0.845 391 L CB 0.284 42.051 42.059 -0.487 0.000 1.143 391 L HN 0.289 nan 8.230 nan 0.000 0.452 392 P HA 0.218 nan 4.420 nan 0.000 0.220 392 P C -0.524 176.875 177.300 0.165 0.000 1.806 392 P CA 0.364 63.555 63.100 0.152 0.000 0.976 392 P CB 0.306 32.111 31.700 0.175 0.000 1.952 393 I N -0.655 120.003 120.570 0.145 0.000 2.882 393 I HA 0.260 4.431 4.170 0.002 0.000 0.298 393 I C -1.353 174.775 176.117 0.018 0.000 1.462 393 I CA -1.082 60.296 61.300 0.130 0.000 1.000 393 I CB 2.653 40.778 38.000 0.208 0.000 1.340 393 I HN -0.239 nan 8.210 nan 0.000 0.462 394 Q N 4.348 124.130 119.800 -0.029 0.000 2.361 394 Q HA 0.054 4.395 4.340 0.002 0.000 0.276 394 Q C 1.024 176.733 176.000 -0.485 0.000 1.022 394 Q CA 0.622 56.321 55.803 -0.172 0.000 0.898 394 Q CB 1.134 29.827 28.738 -0.074 0.000 1.246 394 Q HN 0.566 nan 8.270 nan 0.000 0.410 395 K N 2.496 122.385 120.400 -0.851 0.000 2.059 395 K HA -0.322 3.999 4.320 0.002 0.000 0.212 395 K C 0.841 177.125 176.600 -0.526 0.000 1.050 395 K CA 2.203 57.704 56.287 -1.311 0.000 0.927 395 K CB 0.187 32.251 32.500 -0.726 0.000 0.714 395 K HN 0.630 nan 8.250 nan 0.000 0.447 396 E N 0.037 120.068 120.200 -0.282 0.000 2.017 396 E HA -0.119 4.232 4.350 0.002 0.000 0.193 396 E C 2.038 178.557 176.600 -0.135 0.000 0.997 396 E CA 2.092 58.386 56.400 -0.176 0.000 0.804 396 E CB -0.618 29.003 29.700 -0.132 0.000 0.757 396 E HN 0.376 nan 8.360 nan 0.000 0.448 397 T N 0.952 115.482 114.554 -0.040 0.000 2.620 397 T HA -0.259 4.092 4.350 0.002 0.000 0.267 397 T C 1.372 176.185 174.700 0.188 0.000 1.044 397 T CA 1.641 63.818 62.100 0.128 0.000 1.161 397 T CB -0.573 68.426 68.868 0.219 0.000 0.862 397 T HN 0.395 nan 8.240 nan 0.000 0.438 398 W N 2.076 123.337 121.300 -0.065 0.000 2.380 398 W HA -0.089 4.573 4.660 0.003 0.000 0.317 398 W C 1.828 178.344 176.519 -0.005 0.000 1.196 398 W CA 1.314 58.650 57.345 -0.014 0.000 1.307 398 W CB -0.339 29.056 29.460 -0.108 0.000 1.157 398 W HN 0.385 nan 8.180 nan 0.000 0.483 399 E N -0.226 120.019 120.200 0.075 0.000 2.455 399 E HA -0.155 4.196 4.350 0.002 0.000 0.202 399 E C 1.847 178.221 176.600 -0.377 0.000 1.045 399 E CA 1.359 57.725 56.400 -0.058 0.000 0.872 399 E CB -0.075 29.609 29.700 -0.027 0.000 0.792 399 E HN 0.197 nan 8.360 nan 0.000 0.542 400 T N -0.662 113.624 114.554 -0.446 0.000 2.976 400 T HA -0.024 4.327 4.350 0.002 0.000 0.257 400 T C 0.657 174.779 174.700 -0.963 0.000 1.051 400 T CA 0.547 62.157 62.100 -0.817 0.000 1.141 400 T CB 0.140 68.270 68.868 -1.230 0.000 0.881 400 T HN 0.335 nan 8.240 nan 0.000 0.461 401 W N 0.464 121.539 121.300 -0.375 0.000 2.284 401 W HA 0.302 4.963 4.660 0.002 0.000 0.334 401 W C 1.288 177.450 176.519 -0.595 0.000 0.917 401 W CA -1.140 55.918 57.345 -0.478 0.000 1.621 401 W CB -0.385 28.905 29.460 -0.284 0.000 1.129 401 W HN 0.421 nan 8.180 nan 0.000 0.528 402 W N 1.224 122.143 121.300 -0.634 0.000 2.436 402 W HA -0.136 4.525 4.660 0.002 0.000 0.284 402 W C 1.597 177.898 176.519 -0.363 0.000 1.225 402 W CA 1.926 58.788 57.345 -0.806 0.000 1.271 402 W CB -1.523 26.802 29.460 -1.891 0.000 1.114 402 W HN -0.156 nan 8.180 nan 0.000 0.559 403 T N -1.316 112.388 114.554 -1.417 0.000 2.904 403 T HA -0.173 4.178 4.350 0.002 0.000 0.267 403 T C 1.609 176.152 174.700 -0.262 0.000 1.059 403 T CA 1.373 62.840 62.100 -1.055 0.000 1.137 403 T CB -0.610 67.440 68.868 -1.364 0.000 0.879 403 T HN 0.070 nan 8.240 nan 0.000 0.467 404 E N 0.003 119.978 120.200 -0.375 0.000 2.409 404 E HA -0.055 4.296 4.350 0.002 0.000 0.198 404 E C 0.333 176.791 176.600 -0.236 0.000 1.024 404 E CA 0.718 56.940 56.400 -0.296 0.000 0.861 404 E CB 0.043 29.480 29.700 -0.438 0.000 0.788 404 E HN 0.775 nan 8.360 nan 0.000 0.521 405 Y N -2.444 117.945 120.300 0.149 0.000 2.499 405 Y HA 0.135 4.686 4.550 0.002 0.000 0.253 405 Y C 0.629 176.680 175.900 0.251 0.000 1.105 405 Y CA -1.081 57.118 58.100 0.165 0.000 1.240 405 Y CB -0.312 38.223 38.460 0.125 0.000 1.289 405 Y HN 0.037 nan 8.280 nan 0.000 0.534 406 W N 3.401 124.845 121.300 0.240 0.000 2.170 406 W HA 0.128 4.790 4.660 0.002 0.000 0.342 406 W C -0.028 176.595 176.519 0.174 0.000 1.294 406 W CA 0.949 58.461 57.345 0.278 0.000 1.246 406 W CB 0.750 30.507 29.460 0.495 0.000 1.156 406 W HN 0.146 nan 8.180 nan 0.000 0.572 407 Q N 3.228 122.828 119.800 -0.333 0.000 2.038 407 Q HA 0.289 4.630 4.340 0.002 0.000 0.240 407 Q C -0.508 175.185 176.000 -0.511 0.000 0.831 407 Q CA -0.236 55.391 55.803 -0.292 0.000 1.068 407 Q CB 1.111 29.737 28.738 -0.187 0.000 1.241 407 Q HN 0.358 nan 8.270 nan 0.000 0.435 408 A N -0.335 121.986 122.820 -0.833 0.000 2.413 408 A HA 0.546 4.868 4.320 0.002 0.000 0.307 408 A C 0.945 178.294 177.584 -0.392 0.000 1.087 408 A CA -0.421 51.103 52.037 -0.856 0.000 0.750 408 A CB 1.014 18.937 19.000 -1.795 0.000 1.296 408 A HN 0.199 nan 8.150 nan 0.000 0.423 409 T N -1.093 113.212 114.554 -0.415 0.000 2.904 409 T HA -0.002 4.349 4.350 0.002 0.000 0.267 409 T C 0.750 175.504 174.700 0.090 0.000 1.059 409 T CA 0.883 62.922 62.100 -0.102 0.000 1.137 409 T CB -0.445 68.392 68.868 -0.053 0.000 0.879 409 T HN 0.707 nan 8.240 nan 0.000 0.467 410 W N 1.090 122.587 121.300 0.329 0.000 2.390 410 W HA 0.738 5.399 4.660 0.002 0.000 0.362 410 W C -0.831 176.006 176.519 0.529 0.000 1.206 410 W CA -1.600 55.950 57.345 0.343 0.000 1.355 410 W CB 0.534 30.178 29.460 0.308 0.000 1.278 410 W HN -0.043 nan 8.180 nan 0.000 0.653 411 I N 2.526 123.577 120.570 0.802 0.000 2.571 411 I HA 0.210 4.381 4.170 0.002 0.000 0.289 411 I C -2.019 174.254 176.117 0.261 0.000 1.115 411 I CA -2.293 59.335 61.300 0.546 0.000 1.045 411 I CB 2.174 40.223 38.000 0.082 0.000 1.238 411 I HN 0.010 nan 8.210 nan 0.000 0.424 412 P HA 0.095 nan 4.420 nan 0.000 0.274 412 P C -0.675 176.452 177.300 -0.288 0.000 1.260 412 P CA -0.231 62.883 63.100 0.023 0.000 0.793 412 P CB 1.109 32.824 31.700 0.027 0.000 1.048 413 E N 0.796 120.897 120.200 -0.165 0.000 2.028 413 E HA 0.174 4.525 4.350 0.002 0.000 0.266 413 E C -0.574 175.892 176.600 -0.224 0.000 0.962 413 E CA -0.385 55.834 56.400 -0.302 0.000 0.784 413 E CB -0.066 29.557 29.700 -0.128 0.000 1.114 413 E HN 0.314 nan 8.360 nan 0.000 0.414 414 W N 3.049 124.231 121.300 -0.197 0.000 2.260 414 W HA 0.643 5.304 4.660 0.001 0.000 0.366 414 W C -0.098 176.151 176.519 -0.450 0.000 1.315 414 W CA -1.174 55.973 57.345 -0.329 0.000 1.458 414 W CB 0.382 29.495 29.460 -0.578 0.000 1.255 414 W HN 0.304 nan 8.180 nan 0.000 0.671 415 E N 0.505 120.562 120.200 -0.239 0.000 2.363 415 E HA 0.384 4.735 4.350 0.002 0.000 0.281 415 E C -1.984 174.290 176.600 -0.543 0.000 0.953 415 E CA -0.730 55.439 56.400 -0.385 0.000 0.778 415 E CB 1.320 30.936 29.700 -0.140 0.000 1.220 415 E HN 0.287 nan 8.360 nan 0.000 0.431 416 F N 2.039 121.990 119.950 0.002 0.000 2.399 416 F HA 0.721 5.249 4.527 0.001 0.000 0.328 416 F C 0.170 175.976 175.800 0.010 0.000 1.084 416 F CA -0.735 57.240 58.000 -0.041 0.000 1.053 416 F CB 1.793 40.762 39.000 -0.052 0.000 1.209 416 F HN 0.223 nan 8.300 nan 0.000 0.502 417 V N 2.245 122.290 119.914 0.219 0.000 3.023 417 V HA 0.444 4.565 4.120 0.002 0.000 0.294 417 V C -1.937 174.245 176.094 0.147 0.000 1.324 417 V CA -0.556 61.839 62.300 0.158 0.000 0.979 417 V CB 2.097 33.999 31.823 0.131 0.000 1.093 417 V HN 0.866 nan 8.190 nan 0.000 0.434 418 N N 3.189 121.967 118.700 0.130 0.000 2.346 418 N HA 0.770 5.511 4.740 0.002 0.000 0.289 418 N C -1.177 174.409 175.510 0.127 0.000 1.027 418 N CA 0.339 53.461 53.050 0.121 0.000 0.864 418 N CB 2.202 40.747 38.487 0.096 0.000 1.370 418 N HN 1.016 nan 8.380 nan 0.000 0.481 419 T N 0.803 115.447 114.554 0.150 0.000 3.867 419 T HA 0.277 4.628 4.350 0.002 0.000 0.308 419 T C -2.509 172.316 174.700 0.208 0.000 0.716 419 T CA -0.979 61.221 62.100 0.167 0.000 1.031 419 T CB 0.920 69.909 68.868 0.201 0.000 1.062 419 T HN 0.360 nan 8.240 nan 0.000 0.482 420 P HA 0.209 nan 4.420 nan 0.000 0.272 420 P C -2.241 175.206 177.300 0.245 0.000 1.243 420 P CA -0.846 62.350 63.100 0.160 0.000 0.803 420 P CB -0.172 31.586 31.700 0.097 0.000 0.974 421 P HA 0.131 nan 4.420 nan 0.000 0.228 421 P C 1.174 178.547 177.300 0.121 0.000 1.748 421 P CA -0.015 63.343 63.100 0.431 0.000 0.909 421 P CB -0.530 31.337 31.700 0.278 0.000 1.882 422 L N -0.107 121.102 121.223 -0.022 0.000 2.043 422 L HA -0.163 4.178 4.340 0.002 0.000 0.212 422 L C 1.974 178.716 176.870 -0.212 0.000 1.075 422 L CA 1.332 56.111 54.840 -0.102 0.000 0.752 422 L CB -0.976 41.016 42.059 -0.112 0.000 0.891 422 L HN -0.020 nan 8.230 nan 0.000 0.432 423 V N -0.548 119.044 119.914 -0.538 0.000 3.593 423 V HA -0.049 4.072 4.120 0.002 0.000 0.275 423 V C 0.562 176.504 176.094 -0.253 0.000 1.237 423 V CA 0.103 61.992 62.300 -0.685 0.000 1.194 423 V CB -1.472 29.286 31.823 -1.775 0.000 0.949 423 V HN 0.401 nan 8.190 nan 0.000 0.467 424 K N 0.644 121.012 120.400 -0.052 0.000 4.838 424 K HA -0.220 4.102 4.320 0.002 0.000 0.300 424 K C 0.204 176.888 176.600 0.139 0.000 0.861 424 K CA 0.425 56.746 56.287 0.058 0.000 0.929 424 K CB -1.413 31.093 32.500 0.012 0.000 1.772 424 K HN 0.613 nan 8.250 nan 0.000 0.422 425 L N -0.469 120.903 121.223 0.249 0.000 3.755 425 L HA -0.235 4.106 4.340 0.002 0.000 0.587 425 L C 1.667 178.607 176.870 0.117 0.000 1.235 425 L CA 0.772 55.679 54.840 0.113 0.000 0.876 425 L CB -1.234 40.843 42.059 0.030 0.000 1.431 425 L HN 0.622 nan 8.230 nan 0.000 0.840 426 W N -1.246 119.926 121.300 -0.214 0.000 2.800 426 W HA 0.026 4.688 4.660 0.003 0.000 0.249 426 W C 1.145 177.444 176.519 -0.367 0.000 1.294 426 W CA 0.360 57.494 57.345 -0.353 0.000 1.402 426 W CB -0.863 28.195 29.460 -0.669 0.000 1.126 426 W HN 0.439 nan 8.180 nan 0.000 0.652 427 Y N 0.503 120.707 120.300 -0.159 0.000 2.707 427 Y HA 0.302 4.853 4.550 0.001 0.000 0.249 427 Y C 0.852 176.694 175.900 -0.096 0.000 1.166 427 Y CA -0.528 57.492 58.100 -0.134 0.000 1.184 427 Y CB -0.047 38.254 38.460 -0.265 0.000 1.240 427 Y HN -0.109 nan 8.280 nan 0.000 0.547 428 Q N -0.215 119.610 119.800 0.040 0.000 2.496 428 Q HA 0.472 4.813 4.340 0.002 0.000 0.286 428 Q C 0.065 176.077 176.000 0.020 0.000 1.103 428 Q CA -0.849 54.968 55.803 0.024 0.000 0.813 428 Q CB 2.107 30.834 28.738 -0.017 0.000 1.444 428 Q HN 0.417 nan 8.270 nan 0.000 0.443 429 G N -0.327 108.482 108.800 0.016 0.000 2.093 429 G HA2 0.140 4.101 3.960 0.002 0.000 0.250 429 G HA3 0.140 4.101 3.960 0.002 0.000 0.250 429 G C 0.449 175.349 174.900 0.001 0.000 1.056 429 G CA 0.704 45.810 45.100 0.010 0.000 0.916 429 G HN 0.647 nan 8.290 nan 0.000 0.421 430 G N 0.427 109.229 108.800 0.003 0.000 2.532 430 G HA2 0.395 4.356 3.960 0.002 0.000 0.198 430 G HA3 0.395 4.356 3.960 0.002 0.000 0.198 430 G C 0.549 175.436 174.900 -0.021 0.000 1.301 430 G CA 0.627 45.722 45.100 -0.008 0.000 0.651 430 G HN 1.242 nan 8.290 nan 0.000 0.972 431 H N -0.561 118.506 119.070 -0.005 0.000 3.157 431 H HA 0.586 5.144 4.556 0.002 0.000 0.260 431 H C -0.102 175.215 175.328 -0.019 0.000 1.232 431 H CA 0.569 56.614 56.048 -0.005 0.000 1.488 431 H CB -1.205 nan 29.762 nan 0.000 1.548 431 H HN 0.975 nan 8.280 nan 0.000 0.487 432 H N -0.354 118.689 119.070 -0.046 0.000 3.162 432 H HA 0.632 5.189 4.556 0.002 0.000 0.309 432 H C -0.077 175.211 175.328 -0.068 0.000 1.156 432 H CA 0.205 56.225 56.048 -0.046 0.000 1.586 432 H CB -0.787 28.948 29.762 -0.044 0.000 1.740 432 H HN 1.449 nan 8.280 nan 0.000 0.525 433 H N -0.955 118.084 119.070 -0.051 0.000 2.505 433 H HA 0.781 5.338 4.556 0.002 0.000 0.358 433 H C 0.810 176.112 175.328 -0.044 0.000 1.304 433 H CA 0.395 56.409 56.048 -0.057 0.000 1.393 433 H CB -0.133 29.614 29.762 -0.026 0.000 1.591 433 H HN 1.537 nan 8.280 nan 0.000 0.595 434 H N -2.186 116.859 119.070 -0.042 0.000 2.871 434 H HA 0.533 5.090 4.556 0.002 0.000 0.355 434 H C 0.739 176.056 175.328 -0.019 0.000 1.092 434 H CA 0.911 56.940 56.048 -0.031 0.000 1.420 434 H CB -1.023 28.723 29.762 -0.028 0.000 1.400 434 H HN 1.389 nan 8.280 nan 0.000 0.604 435 H N 0.000 119.060 119.070 -0.017 0.000 2.539 435 H HA 0.000 4.557 4.556 0.002 0.000 0.296 435 H CA 0.000 56.042 56.048 -0.011 0.000 1.023 435 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 435 H HN 0.000 nan 8.280 nan 0.000 0.496