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 1t05_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISPIETVPV KLKPGMDGPK VKQWPLTEEK IKALVEICTE MEKEGKISKI DATA SEQUENCE GPENPYNTPV FAIKKKDSTK WRKLVDFREL NKRTQDFWEV QLGIPHPAGL DATA SEQUENCE KKKKSVTVLD VGDAYFSVPL DEDFRKYTAF TIPSINNETP GIRYQYNVLP DATA SEQUENCE QGWKGSPAIF QSSMTKILEP FKKQNPDIVI YQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDICKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWYQLE KEPIVGAETF YVDGAANRET DATA SEQUENCE KLGKAGYVTN KGRQKVVPLT NTTNQKTELQ AIYLALQDSG LEVNIVTDSQ DATA SEQUENCE YALGIIQAQP DKSESELVNQ IIEQLIKKEK VYLAWVPAHK GIGGNEQVDK DATA SEQUENCE LVSA 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.334 177.300 0.057 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.708 31.700 0.013 0.000 0.726 2 I N 0.603 121.200 120.570 0.045 0.000 2.498 2 I HA 0.484 4.654 4.170 0.000 0.000 0.301 2 I C 0.786 176.937 176.117 0.055 0.000 0.984 2 I CA -0.607 60.732 61.300 0.064 0.000 1.204 2 I CB 1.202 39.232 38.000 0.051 0.000 1.362 2 I HN 0.539 nan 8.210 nan 0.000 0.471 3 S N 5.101 120.851 115.700 0.084 0.000 2.632 3 S HA 0.447 4.918 4.470 0.000 0.000 0.271 3 S C -1.980 172.670 174.600 0.083 0.000 1.260 3 S CA -0.888 57.369 58.200 0.095 0.000 1.010 3 S CB 1.469 64.771 63.200 0.170 0.000 0.965 3 S HN 0.454 nan 8.310 nan 0.000 0.534 4 P HA 0.130 nan 4.420 nan 0.000 0.220 4 P C 0.819 178.216 177.300 0.161 0.000 1.152 4 P CA -0.116 63.010 63.100 0.043 0.000 0.812 4 P CB -0.211 31.419 31.700 -0.116 0.000 0.792 5 I N 1.698 122.466 120.570 0.330 0.000 3.248 5 I HA -0.206 3.964 4.170 0.000 0.000 0.344 5 I C 0.618 176.816 176.117 0.136 0.000 1.190 5 I CA 0.006 61.470 61.300 0.274 0.000 1.489 5 I CB 0.367 38.459 38.000 0.155 0.000 1.285 5 I HN 0.135 nan 8.210 nan 0.000 0.516 6 E N 5.097 125.363 120.200 0.109 0.000 2.413 6 E HA 0.120 4.470 4.350 0.000 0.000 0.263 6 E C 0.166 176.796 176.600 0.049 0.000 1.015 6 E CA -0.230 56.212 56.400 0.069 0.000 0.916 6 E CB 0.350 30.085 29.700 0.058 0.000 0.947 6 E HN 0.669 nan 8.360 nan 0.000 0.440 7 T N -0.209 114.372 114.554 0.045 0.000 2.788 7 T HA 0.260 4.610 4.350 0.000 0.000 0.287 7 T C -0.003 174.722 174.700 0.041 0.000 1.007 7 T CA -0.897 61.227 62.100 0.041 0.000 1.005 7 T CB 1.029 69.922 68.868 0.043 0.000 1.012 7 T HN 0.295 nan 8.240 nan 0.000 0.530 8 V N 3.768 123.712 119.914 0.050 0.000 2.370 8 V HA 0.373 4.493 4.120 0.000 0.000 0.283 8 V C -2.087 174.049 176.094 0.070 0.000 1.023 8 V CA -1.933 60.404 62.300 0.061 0.000 0.857 8 V CB 1.049 32.922 31.823 0.083 0.000 0.985 8 V HN 0.858 nan 8.190 nan 0.000 0.443 9 P HA 0.043 nan 4.420 nan 0.000 0.256 9 P C -0.719 176.605 177.300 0.039 0.000 1.173 9 P CA 0.568 63.696 63.100 0.047 0.000 0.768 9 P CB 0.109 31.826 31.700 0.028 0.000 0.758 10 V N 1.537 121.493 119.914 0.069 0.000 2.569 10 V HA 0.583 4.703 4.120 0.000 0.000 0.301 10 V C -0.308 175.910 176.094 0.208 0.000 1.044 10 V CA -1.114 61.213 62.300 0.044 0.000 0.874 10 V CB 1.935 33.750 31.823 -0.013 0.000 1.002 10 V HN 0.490 nan 8.190 nan 0.000 0.424 11 K N 4.894 125.387 120.400 0.155 0.000 2.139 11 K HA 0.805 5.125 4.320 0.000 0.000 0.243 11 K C -0.893 175.880 176.600 0.289 0.000 0.983 11 K CA -0.939 55.483 56.287 0.225 0.000 0.890 11 K CB 2.361 34.916 32.500 0.093 0.000 1.090 11 K HN 0.694 nan 8.250 nan 0.000 0.445 12 L N 1.152 122.492 121.223 0.194 0.000 2.439 12 L HA 0.244 4.584 4.340 0.000 0.000 0.259 12 L C 0.305 177.203 176.870 0.047 0.000 1.129 12 L CA -1.059 53.836 54.840 0.091 0.000 0.803 12 L CB 1.046 43.007 42.059 -0.164 0.000 1.161 12 L HN 0.601 nan 8.230 nan 0.000 0.462 13 K N 2.555 122.976 120.400 0.035 0.000 2.395 13 K HA 0.090 4.410 4.320 0.000 0.000 0.283 13 K C -2.244 174.363 176.600 0.012 0.000 1.068 13 K CA -1.340 54.961 56.287 0.023 0.000 1.039 13 K CB -0.178 32.339 32.500 0.029 0.000 0.924 13 K HN 0.214 nan 8.250 nan 0.000 0.468 14 P HA -0.195 nan 4.420 nan 0.000 0.259 14 P C 0.375 177.682 177.300 0.012 0.000 1.120 14 P CA 1.279 64.386 63.100 0.012 0.000 0.759 14 P CB 0.125 31.831 31.700 0.010 0.000 0.704 15 G N 2.495 111.302 108.800 0.013 0.000 2.333 15 G HA2 -0.232 3.728 3.960 0.000 0.000 0.296 15 G HA3 -0.232 3.728 3.960 0.000 0.000 0.296 15 G C -0.164 174.743 174.900 0.013 0.000 1.059 15 G CA 0.002 45.111 45.100 0.015 0.000 1.050 15 G HN 0.488 nan 8.290 nan 0.000 0.508 16 M N -0.625 118.977 119.600 0.002 0.000 2.531 16 M HA 0.425 4.905 4.480 0.000 0.000 0.286 16 M C -0.686 175.598 176.300 -0.027 0.000 1.232 16 M CA -0.995 54.302 55.300 -0.005 0.000 0.877 16 M CB 2.031 34.625 32.600 -0.009 0.000 1.726 16 M HN 0.103 nan 8.290 nan 0.000 0.463 17 D N 0.250 120.654 120.400 0.007 0.000 2.564 17 D HA 0.660 5.300 4.640 0.000 0.000 0.273 17 D C -0.192 176.099 176.300 -0.015 0.000 1.192 17 D CA 0.042 54.079 54.000 0.061 0.000 1.080 17 D CB 1.651 42.552 40.800 0.170 0.000 1.160 17 D HN 0.728 nan 8.370 nan 0.000 0.607 18 G N -0.390 108.533 108.800 0.205 0.000 2.557 18 G HA2 0.490 4.450 3.960 0.000 0.000 0.292 18 G HA3 0.490 4.450 3.960 0.000 0.000 0.292 18 G C -2.465 172.630 174.900 0.325 0.000 1.237 18 G CA -0.835 44.288 45.100 0.038 0.000 0.978 18 G HN 0.271 nan 8.290 nan 0.000 0.498 19 P HA 0.281 nan 4.420 nan 0.000 0.271 19 P C -0.251 177.243 177.300 0.323 0.000 1.233 19 P CA 0.086 63.354 63.100 0.281 0.000 0.789 19 P CB 0.687 32.559 31.700 0.286 0.000 0.951 20 K N -0.396 120.122 120.400 0.196 0.000 2.702 20 K HA 0.198 4.518 4.320 0.000 0.000 0.182 20 K C -0.682 175.968 176.600 0.084 0.000 1.167 20 K CA -0.105 56.258 56.287 0.127 0.000 1.128 20 K CB 0.929 33.475 32.500 0.076 0.000 0.838 20 K HN 0.169 nan 8.250 nan 0.000 0.491 21 V N 2.281 122.250 119.914 0.091 0.000 2.644 21 V HA 0.318 4.439 4.120 0.000 0.000 0.295 21 V C 0.052 176.164 176.094 0.030 0.000 1.053 21 V CA -0.438 61.900 62.300 0.063 0.000 0.987 21 V CB 0.891 32.761 31.823 0.078 0.000 1.006 21 V HN 0.295 nan 8.190 nan 0.000 0.472 22 K N 4.288 124.698 120.400 0.016 0.000 2.525 22 K HA 0.372 4.692 4.320 0.000 0.000 0.262 22 K C -0.604 175.947 176.600 -0.082 0.000 1.049 22 K CA -0.583 55.694 56.287 -0.017 0.000 0.961 22 K CB 0.257 32.756 32.500 -0.001 0.000 1.258 22 K HN 0.571 nan 8.250 nan 0.000 0.501 23 Q N 0.544 120.275 119.800 -0.115 0.000 2.333 23 Q HA 0.216 4.556 4.340 0.000 0.000 0.265 23 Q C -1.753 174.146 176.000 -0.168 0.000 0.989 23 Q CA -0.670 54.971 55.803 -0.270 0.000 0.842 23 Q CB 0.610 29.209 28.738 -0.231 0.000 1.262 23 Q HN 0.562 nan 8.270 nan 0.000 0.451 24 W N 3.669 124.967 121.300 -0.002 0.000 2.170 24 W HA 0.592 5.253 4.660 0.000 0.000 0.336 24 W C -2.393 174.120 176.519 -0.010 0.000 1.283 24 W CA -2.501 54.835 57.345 -0.016 0.000 1.224 24 W CB -0.633 28.801 29.460 -0.043 0.000 1.132 24 W HN 0.516 nan 8.180 nan 0.000 0.571 25 P HA 0.059 nan 4.420 nan 0.000 0.265 25 P C -0.529 176.945 177.300 0.289 0.000 1.187 25 P CA 0.333 63.547 63.100 0.190 0.000 0.766 25 P CB 0.394 32.168 31.700 0.124 0.000 0.820 26 L N 1.116 122.449 121.223 0.183 0.000 2.333 26 L HA 0.531 4.871 4.340 0.000 0.000 0.269 26 L C 1.155 178.084 176.870 0.099 0.000 1.010 26 L CA -1.051 53.900 54.840 0.184 0.000 0.818 26 L CB 1.500 43.649 42.059 0.150 0.000 1.306 26 L HN 0.328 nan 8.230 nan 0.000 0.430 27 T N -2.748 111.859 114.554 0.087 0.000 2.716 27 T HA -0.095 4.255 4.350 0.000 0.000 0.335 27 T C 0.789 175.504 174.700 0.026 0.000 1.081 27 T CA 0.178 62.311 62.100 0.054 0.000 1.073 27 T CB 0.623 69.527 68.868 0.060 0.000 0.993 27 T HN 0.861 nan 8.240 nan 0.000 0.547 28 E N -0.594 119.617 120.200 0.018 0.000 2.481 28 E HA -0.021 4.329 4.350 0.000 0.000 0.195 28 E C 1.778 178.366 176.600 -0.019 0.000 1.047 28 E CA 0.266 56.667 56.400 0.002 0.000 0.867 28 E CB 0.086 29.791 29.700 0.009 0.000 0.858 28 E HN 0.848 nan 8.360 nan 0.000 0.513 29 E N 0.518 120.708 120.200 -0.016 0.000 2.014 29 E HA -0.155 4.195 4.350 0.000 0.000 0.190 29 E C 1.705 178.180 176.600 -0.209 0.000 0.980 29 E CA 0.600 56.973 56.400 -0.045 0.000 0.807 29 E CB 0.211 29.939 29.700 0.047 0.000 0.770 29 E HN -0.016 nan 8.360 nan 0.000 0.451 30 K N 0.931 121.197 120.400 -0.224 0.000 1.988 30 K HA -0.216 4.104 4.320 0.000 0.000 0.221 30 K C 2.285 178.726 176.600 -0.266 0.000 1.053 30 K CA 1.637 57.714 56.287 -0.349 0.000 0.959 30 K CB -1.062 31.379 32.500 -0.099 0.000 0.728 30 K HN 0.331 nan 8.250 nan 0.000 0.447 31 I N 1.144 121.644 120.570 -0.117 0.000 2.143 31 I HA -0.327 3.843 4.170 0.000 0.000 0.245 31 I C 2.323 178.381 176.117 -0.098 0.000 1.068 31 I CA 1.474 62.729 61.300 -0.074 0.000 1.326 31 I CB -0.399 37.584 38.000 -0.028 0.000 1.028 31 I HN 0.162 nan 8.210 nan 0.000 0.412 32 K N 0.659 120.992 120.400 -0.112 0.000 2.281 32 K HA -0.134 4.186 4.320 0.000 0.000 0.203 32 K C 1.851 178.364 176.600 -0.145 0.000 1.046 32 K CA 1.490 57.719 56.287 -0.097 0.000 0.938 32 K CB -0.225 32.231 32.500 -0.073 0.000 0.737 32 K HN 0.450 nan 8.250 nan 0.000 0.458 33 A N -0.681 121.971 122.820 -0.280 0.000 1.909 33 A HA 0.060 4.380 4.320 0.000 0.000 0.210 33 A C 1.701 179.149 177.584 -0.225 0.000 1.273 33 A CA 0.239 52.055 52.037 -0.368 0.000 0.654 33 A CB -0.540 17.897 19.000 -0.938 0.000 0.945 33 A HN 0.125 nan 8.150 nan 0.000 0.471 34 L N 0.232 121.328 121.223 -0.211 0.000 2.151 34 L HA -0.225 4.115 4.340 0.000 0.000 0.215 34 L C 2.452 179.314 176.870 -0.013 0.000 1.084 34 L CA 1.487 56.280 54.840 -0.079 0.000 0.764 34 L CB -0.796 41.247 42.059 -0.026 0.000 0.891 34 L HN 0.232 nan 8.230 nan 0.000 0.435 35 V N -0.839 119.063 119.914 -0.019 0.000 2.239 35 V HA -0.260 3.861 4.120 0.000 0.000 0.242 35 V C 2.425 178.516 176.094 -0.006 0.000 1.038 35 V CA 1.637 63.948 62.300 0.018 0.000 1.002 35 V CB -0.526 31.304 31.823 0.013 0.000 0.641 35 V HN 0.583 nan 8.190 nan 0.000 0.449 36 E N -0.008 120.177 120.200 -0.025 0.000 2.284 36 E HA -0.265 4.085 4.350 0.000 0.000 0.200 36 E C 1.968 178.558 176.600 -0.017 0.000 1.008 36 E CA 1.686 58.076 56.400 -0.016 0.000 0.829 36 E CB 0.002 29.695 29.700 -0.013 0.000 0.744 36 E HN 0.511 nan 8.360 nan 0.000 0.491 37 I N 0.620 121.173 120.570 -0.028 0.000 2.270 37 I HA -0.191 3.979 4.170 0.000 0.000 0.239 37 I C 2.668 178.730 176.117 -0.091 0.000 1.080 37 I CA 0.454 61.735 61.300 -0.032 0.000 1.383 37 I CB -1.742 36.248 38.000 -0.016 0.000 1.097 37 I HN 0.299 nan 8.210 nan 0.000 0.420 38 C N 1.164 120.401 119.300 -0.104 0.000 2.398 38 C HA -0.199 4.261 4.460 0.000 0.000 0.276 38 C C 3.023 177.885 174.990 -0.214 0.000 1.222 38 C CA 1.732 60.620 59.018 -0.217 0.000 1.746 38 C CB -1.290 26.343 27.740 -0.179 0.000 2.039 38 C HN 0.558 nan 8.230 nan 0.000 0.470 39 T N 0.453 114.948 114.554 -0.097 0.000 2.620 39 T HA -0.310 4.040 4.350 0.000 0.000 0.267 39 T C 1.687 176.334 174.700 -0.088 0.000 1.044 39 T CA 2.094 64.156 62.100 -0.063 0.000 1.161 39 T CB -0.520 68.336 68.868 -0.021 0.000 0.862 39 T HN 0.767 nan 8.240 nan 0.000 0.438 40 E N 0.499 120.652 120.200 -0.079 0.000 2.058 40 E HA -0.166 4.185 4.350 0.000 0.000 0.194 40 E C 2.281 178.811 176.600 -0.117 0.000 0.997 40 E CA 1.165 57.521 56.400 -0.072 0.000 0.801 40 E CB -0.191 29.483 29.700 -0.043 0.000 0.746 40 E HN 0.491 nan 8.360 nan 0.000 0.450 41 M N 0.299 119.787 119.600 -0.187 0.000 2.091 41 M HA -0.199 4.281 4.480 0.000 0.000 0.259 41 M C 2.458 178.610 176.300 -0.247 0.000 1.076 41 M CA 2.043 57.183 55.300 -0.267 0.000 1.111 41 M CB -0.621 31.717 32.600 -0.436 0.000 1.291 41 M HN 0.080 nan 8.290 nan 0.000 0.417 42 E N 1.184 121.202 120.200 -0.303 0.000 2.132 42 E HA -0.273 4.077 4.350 0.000 0.000 0.218 42 E C 1.619 178.140 176.600 -0.131 0.000 1.058 42 E CA 2.392 58.650 56.400 -0.237 0.000 0.882 42 E CB -0.319 29.247 29.700 -0.222 0.000 0.774 42 E HN 0.377 nan 8.360 nan 0.000 0.467 43 K N -0.250 120.090 120.400 -0.100 0.000 2.160 43 K HA -0.182 4.138 4.320 0.000 0.000 0.206 43 K C 2.227 178.792 176.600 -0.059 0.000 1.047 43 K CA 1.663 57.913 56.287 -0.062 0.000 0.930 43 K CB -0.175 32.297 32.500 -0.046 0.000 0.720 43 K HN 0.356 nan 8.250 nan 0.000 0.450 44 E N -0.734 119.420 120.200 -0.077 0.000 2.442 44 E HA -0.001 4.349 4.350 0.000 0.000 0.195 44 E C 0.766 177.325 176.600 -0.069 0.000 1.030 44 E CA 0.298 56.661 56.400 -0.062 0.000 0.869 44 E CB 0.413 30.076 29.700 -0.061 0.000 0.857 44 E HN 0.485 nan 8.360 nan 0.000 0.505 45 G N 1.833 110.575 108.800 -0.096 0.000 2.136 45 G HA2 -0.316 3.644 3.960 0.000 0.000 0.242 45 G HA3 -0.316 3.644 3.960 0.000 0.000 0.242 45 G C 0.885 175.714 174.900 -0.119 0.000 0.989 45 G CA 0.612 45.658 45.100 -0.091 0.000 0.682 45 G HN 0.107 nan 8.290 nan 0.000 0.522 46 K N -0.049 120.240 120.400 -0.185 0.000 2.439 46 K HA 0.320 4.640 4.320 0.000 0.000 0.197 46 K C 1.229 177.624 176.600 -0.342 0.000 1.041 46 K CA 1.425 57.562 56.287 -0.250 0.000 0.970 46 K CB -0.047 32.227 32.500 -0.376 0.000 0.773 46 K HN 1.021 nan 8.250 nan 0.000 0.479 47 I N -4.233 116.151 120.570 -0.310 0.000 2.753 47 I HA 0.330 4.500 4.170 0.000 0.000 0.291 47 I C -1.081 174.939 176.117 -0.162 0.000 1.425 47 I CA -0.819 60.322 61.300 -0.266 0.000 1.039 47 I CB 2.340 40.087 38.000 -0.422 0.000 1.349 47 I HN -0.344 nan 8.210 nan 0.000 0.430 48 S N 3.435 119.110 115.700 -0.041 0.000 2.651 48 S HA 0.463 4.933 4.470 0.000 0.000 0.291 48 S C -0.338 174.341 174.600 0.131 0.000 1.141 48 S CA -0.815 57.396 58.200 0.018 0.000 1.027 48 S CB 1.803 65.009 63.200 0.010 0.000 1.043 48 S HN 0.608 nan 8.310 nan 0.000 0.530 49 K N 1.570 122.072 120.400 0.169 0.000 2.218 49 K HA 0.461 4.781 4.320 0.000 0.000 0.276 49 K C -0.415 176.185 176.600 -0.001 0.000 1.022 49 K CA -0.341 56.035 56.287 0.148 0.000 0.946 49 K CB 0.274 32.816 32.500 0.070 0.000 1.000 49 K HN 0.622 nan 8.250 nan 0.000 0.468 50 I N -0.512 120.009 120.570 -0.080 0.000 2.846 50 I HA 0.662 4.832 4.170 0.000 0.000 0.307 50 I C 0.159 176.218 176.117 -0.096 0.000 1.053 50 I CA -0.870 60.389 61.300 -0.069 0.000 1.050 50 I CB 2.179 40.149 38.000 -0.051 0.000 1.239 50 I HN 0.604 nan 8.210 nan 0.000 0.439 51 G N 1.514 110.274 108.800 -0.067 0.000 2.940 51 G HA2 0.519 4.479 3.960 0.000 0.000 0.164 51 G HA3 0.519 4.479 3.960 0.000 0.000 0.164 51 G C -1.873 172.991 174.900 -0.061 0.000 1.326 51 G CA -0.745 44.314 45.100 -0.069 0.000 1.020 51 G HN 0.545 nan 8.290 nan 0.000 0.586 52 P HA -0.076 nan 4.420 nan 0.000 0.219 52 P C 1.307 178.579 177.300 -0.046 0.000 1.150 52 P CA 1.372 64.441 63.100 -0.051 0.000 0.814 52 P CB 0.078 31.750 31.700 -0.046 0.000 0.787 53 E N -0.024 120.155 120.200 -0.036 0.000 2.396 53 E HA -0.146 4.204 4.350 0.000 0.000 0.200 53 E C 0.512 177.103 176.600 -0.015 0.000 1.023 53 E CA 0.637 57.020 56.400 -0.027 0.000 0.857 53 E CB -1.335 28.354 29.700 -0.019 0.000 0.775 53 E HN 0.203 nan 8.360 nan 0.000 0.525 54 N N 2.134 120.828 118.700 -0.011 0.000 2.589 54 N HA 0.124 4.864 4.740 0.000 0.000 0.232 54 N C -2.144 173.354 175.510 -0.020 0.000 1.015 54 N CA -1.939 51.138 53.050 0.044 0.000 0.931 54 N CB 1.292 39.816 38.487 0.061 0.000 1.150 54 N HN -0.078 nan 8.380 nan 0.000 0.512 55 P HA 0.103 nan 4.420 nan 0.000 0.258 55 P C -1.106 175.817 177.300 -0.630 0.000 1.559 55 P CA 0.152 63.009 63.100 -0.406 0.000 0.855 55 P CB -0.416 30.985 31.700 -0.499 0.000 1.594 56 Y N -0.249 120.064 120.300 0.022 0.000 2.605 56 Y HA 0.617 5.167 4.550 0.000 0.000 0.343 56 Y C 0.324 176.258 175.900 0.056 0.000 1.036 56 Y CA -0.993 57.143 58.100 0.059 0.000 1.065 56 Y CB 1.840 40.359 38.460 0.098 0.000 1.288 56 Y HN -0.138 nan 8.280 nan 0.000 0.481 57 N N -0.514 118.342 118.700 0.260 0.000 2.827 57 N HA 0.452 5.192 4.740 0.000 0.000 0.248 57 N C -2.048 173.552 175.510 0.150 0.000 1.074 57 N CA -0.385 52.768 53.050 0.171 0.000 1.042 57 N CB 1.363 39.897 38.487 0.079 0.000 1.684 57 N HN 0.618 nan 8.380 nan 0.000 0.542 58 T N 1.831 116.465 114.554 0.133 0.000 2.907 58 T HA 0.661 5.011 4.350 0.000 0.000 0.292 58 T C -2.924 171.729 174.700 -0.078 0.000 1.043 58 T CA -1.353 60.763 62.100 0.026 0.000 1.003 58 T CB 2.220 71.072 68.868 -0.026 0.000 1.084 58 T HN 0.322 nan 8.240 nan 0.000 0.483 59 P HA 0.462 nan 4.420 nan 0.000 0.282 59 P C -0.750 176.361 177.300 -0.316 0.000 1.249 59 P CA -0.485 62.372 63.100 -0.405 0.000 0.806 59 P CB 1.313 32.555 31.700 -0.763 0.000 0.984 60 V N 0.281 120.038 119.914 -0.262 0.000 3.155 60 V HA 0.923 5.043 4.120 0.000 0.000 0.313 60 V C -0.717 175.567 176.094 0.318 0.000 1.162 60 V CA -0.815 61.489 62.300 0.006 0.000 1.048 60 V CB 1.643 33.368 31.823 -0.163 0.000 1.092 60 V HN 0.688 nan 8.190 nan 0.000 0.447 61 F N -1.720 118.214 119.950 -0.026 0.000 3.194 61 F HA 0.976 5.503 4.527 0.000 0.000 0.327 61 F C -0.787 175.066 175.800 0.088 0.000 1.141 61 F CA -1.063 56.988 58.000 0.085 0.000 0.862 61 F CB 0.555 39.716 39.000 0.268 0.000 1.447 61 F HN 1.162 nan 8.300 nan 0.000 0.479 62 A N 1.085 124.023 122.820 0.197 0.000 2.422 62 A HA 0.848 5.168 4.320 0.000 0.000 0.302 62 A C -1.137 176.678 177.584 0.384 0.000 1.041 62 A CA -0.571 51.559 52.037 0.156 0.000 0.708 62 A CB 1.337 20.424 19.000 0.145 0.000 1.257 62 A HN 1.384 nan 8.150 nan 0.000 0.414 63 I N -1.088 119.645 120.570 0.271 0.000 2.693 63 I HA 0.618 4.788 4.170 0.000 0.000 0.303 63 I C -0.345 175.854 176.117 0.137 0.000 1.025 63 I CA -1.001 60.438 61.300 0.231 0.000 1.086 63 I CB 2.000 40.063 38.000 0.106 0.000 1.268 63 I HN 0.548 nan 8.210 nan 0.000 0.440 64 K N 4.121 124.471 120.400 -0.082 0.000 2.237 64 K HA 0.367 4.687 4.320 0.000 0.000 0.270 64 K C -0.551 175.927 176.600 -0.203 0.000 1.015 64 K CA -0.703 55.371 56.287 -0.355 0.000 0.949 64 K CB 0.927 33.124 32.500 -0.504 0.000 0.976 64 K HN 0.515 nan 8.250 nan 0.000 0.472 65 K N 1.805 122.076 120.400 -0.214 0.000 2.090 65 K HA 0.111 4.432 4.320 0.000 0.000 0.250 65 K C 0.998 177.514 176.600 -0.140 0.000 1.004 65 K CA -0.763 55.438 56.287 -0.143 0.000 0.919 65 K CB 0.674 33.105 32.500 -0.115 0.000 1.045 65 K HN 0.368 nan 8.250 nan 0.000 0.471 66 K N 1.387 121.722 120.400 -0.109 0.000 2.007 66 K HA -0.291 4.029 4.320 0.000 0.000 0.231 66 K C 1.497 178.042 176.600 -0.092 0.000 1.044 66 K CA 2.110 58.342 56.287 -0.092 0.000 0.996 66 K CB -0.499 31.957 32.500 -0.074 0.000 0.738 66 K HN 0.734 nan 8.250 nan 0.000 0.447 67 D N 0.451 120.800 120.400 -0.085 0.000 2.218 67 D HA -0.072 4.568 4.640 0.000 0.000 0.204 67 D C 0.167 176.403 176.300 -0.106 0.000 0.976 67 D CA 0.897 54.849 54.000 -0.079 0.000 0.853 67 D CB 0.212 40.973 40.800 -0.065 0.000 0.939 67 D HN 0.227 nan 8.370 nan 0.000 0.481 68 S N -2.696 112.917 115.700 -0.145 0.000 3.830 68 S HA -0.223 4.247 4.470 0.000 0.000 0.635 68 S C 0.823 175.299 174.600 -0.208 0.000 2.022 68 S CA 1.031 59.098 58.200 -0.221 0.000 2.279 68 S CB -1.424 61.653 63.200 -0.204 0.000 0.329 68 S HN 0.368 nan 8.310 nan 0.000 1.707 69 T N -0.407 113.996 114.554 -0.251 0.000 10.732 69 T HA -0.225 4.125 4.350 0.000 0.000 0.396 69 T C 0.001 174.615 174.700 -0.144 0.000 1.605 69 T CA 2.298 64.301 62.100 -0.161 0.000 2.571 69 T CB -0.757 68.064 68.868 -0.077 0.000 2.779 69 T HN 0.584 nan 8.240 nan 0.000 1.025 70 K N 0.149 120.442 120.400 -0.178 0.000 2.208 70 K HA 0.602 4.922 4.320 0.000 0.000 0.247 70 K C -0.676 175.831 176.600 -0.155 0.000 0.953 70 K CA -0.500 55.755 56.287 -0.054 0.000 0.837 70 K CB 1.463 33.956 32.500 -0.013 0.000 1.131 70 K HN 0.262 nan 8.250 nan 0.000 0.431 71 W N 0.786 122.090 121.300 0.007 0.000 2.655 71 W HA 0.481 5.141 4.660 0.000 0.000 0.358 71 W C 0.365 176.884 176.519 0.001 0.000 1.100 71 W CA -0.699 56.649 57.345 0.005 0.000 1.195 71 W CB 1.058 30.528 29.460 0.017 0.000 1.403 71 W HN 0.328 nan 8.180 nan 0.000 0.589 72 R N 2.654 123.313 120.500 0.264 0.000 2.409 72 R HA 0.331 4.671 4.340 0.000 0.000 0.313 72 R C -0.647 175.712 176.300 0.099 0.000 0.953 72 R CA -0.746 55.427 56.100 0.121 0.000 0.849 72 R CB 1.006 31.311 30.300 0.008 0.000 1.171 72 R HN 0.537 nan 8.270 nan 0.000 0.458 73 K N 5.606 126.078 120.400 0.119 0.000 2.249 73 K HA 0.320 4.640 4.320 0.000 0.000 0.280 73 K C -1.144 175.425 176.600 -0.052 0.000 1.033 73 K CA -0.307 56.000 56.287 0.033 0.000 0.946 73 K CB 0.653 33.204 32.500 0.085 0.000 1.005 73 K HN 0.514 nan 8.250 nan 0.000 0.469 74 L N 3.755 124.796 121.223 -0.303 0.000 2.401 74 L HA 0.491 4.832 4.340 0.000 0.000 0.266 74 L C -0.994 175.612 176.870 -0.439 0.000 0.991 74 L CA -1.381 53.215 54.840 -0.406 0.000 0.818 74 L CB 2.108 43.749 42.059 -0.695 0.000 1.321 74 L HN 0.312 nan 8.230 nan 0.000 0.413 75 V N -0.121 119.627 119.914 -0.276 0.000 2.513 75 V HA 0.200 4.320 4.120 0.000 0.000 0.299 75 V C 0.104 176.070 176.094 -0.212 0.000 1.035 75 V CA -0.496 61.548 62.300 -0.427 0.000 0.889 75 V CB 1.961 33.120 31.823 -1.106 0.000 0.988 75 V HN 0.715 nan 8.190 nan 0.000 0.440 76 D N 2.642 123.016 120.400 -0.043 0.000 2.644 76 D HA 0.033 4.673 4.640 0.000 0.000 0.252 76 D C 1.039 177.380 176.300 0.069 0.000 1.254 76 D CA -0.019 54.077 54.000 0.160 0.000 0.884 76 D CB -0.385 40.567 40.800 0.254 0.000 1.034 76 D HN 0.474 nan 8.370 nan 0.000 0.473 77 F N 0.383 120.447 119.950 0.190 0.000 2.615 77 F HA -0.096 4.431 4.527 0.000 0.000 0.291 77 F C 2.104 178.021 175.800 0.196 0.000 1.292 77 F CA 0.348 58.470 58.000 0.203 0.000 1.486 77 F CB -0.549 38.607 39.000 0.260 0.000 1.121 77 F HN 0.069 nan 8.300 nan 0.000 0.618 78 R N 0.342 121.016 120.500 0.290 0.000 2.122 78 R HA -0.271 4.069 4.340 0.000 0.000 0.236 78 R C 2.237 178.667 176.300 0.216 0.000 1.129 78 R CA 2.124 58.356 56.100 0.220 0.000 0.925 78 R CB -0.376 30.026 30.300 0.170 0.000 0.850 78 R HN 0.235 nan 8.270 nan 0.000 0.431 79 E N 0.617 120.943 120.200 0.211 0.000 2.013 79 E HA -0.242 4.108 4.350 0.000 0.000 0.202 79 E C 1.811 178.542 176.600 0.219 0.000 1.018 79 E CA 1.647 58.160 56.400 0.188 0.000 0.834 79 E CB -0.533 29.273 29.700 0.176 0.000 0.770 79 E HN 0.184 nan 8.360 nan 0.000 0.459 80 L N 1.505 122.910 121.223 0.303 0.000 2.054 80 L HA -0.325 4.015 4.340 0.000 0.000 0.220 80 L C 1.625 178.687 176.870 0.320 0.000 1.081 80 L CA 2.427 57.461 54.840 0.324 0.000 0.780 80 L CB -1.309 41.037 42.059 0.478 0.000 0.893 80 L HN 0.246 nan 8.230 nan 0.000 0.438 81 N N 0.316 119.206 118.700 0.318 0.000 2.018 81 N HA -0.290 4.450 4.740 0.000 0.000 0.196 81 N C 1.865 177.465 175.510 0.150 0.000 1.043 81 N CA 1.993 55.163 53.050 0.199 0.000 0.856 81 N CB -0.579 37.984 38.487 0.126 0.000 1.042 81 N HN 0.538 nan 8.380 nan 0.000 0.423 82 K N 0.950 121.429 120.400 0.133 0.000 2.113 82 K HA -0.116 4.204 4.320 0.000 0.000 0.208 82 K C 1.963 178.620 176.600 0.095 0.000 1.047 82 K CA 1.334 57.680 56.287 0.099 0.000 0.928 82 K CB 0.027 32.581 32.500 0.091 0.000 0.716 82 K HN -0.059 nan 8.250 nan 0.000 0.446 83 R N 0.344 120.911 120.500 0.111 0.000 2.276 83 R HA 0.070 4.410 4.340 0.000 0.000 0.203 83 R C 0.157 176.517 176.300 0.099 0.000 1.017 83 R CA 0.604 56.751 56.100 0.078 0.000 1.010 83 R CB 0.086 30.412 30.300 0.044 0.000 0.900 83 R HN 0.138 nan 8.270 nan 0.000 0.469 84 T N 0.783 115.450 114.554 0.188 0.000 2.849 84 T HA 0.109 4.459 4.350 0.000 0.000 0.284 84 T C 0.160 174.946 174.700 0.143 0.000 1.004 84 T CA -0.644 61.619 62.100 0.271 0.000 1.021 84 T CB 1.234 70.357 68.868 0.426 0.000 1.013 84 T HN 0.251 nan 8.240 nan 0.000 0.527 85 Q N 1.115 120.963 119.800 0.080 0.000 2.697 85 Q HA 0.213 4.553 4.340 0.000 0.000 0.196 85 Q C -0.830 175.116 176.000 -0.091 0.000 1.121 85 Q CA -0.493 55.274 55.803 -0.060 0.000 1.151 85 Q CB 0.354 28.979 28.738 -0.188 0.000 1.250 85 Q HN 0.440 nan 8.270 nan 0.000 0.658 86 D N -0.881 119.435 120.400 -0.139 0.000 2.387 86 D HA 0.514 5.154 4.640 0.000 0.000 0.255 86 D C -0.891 175.310 176.300 -0.165 0.000 1.081 86 D CA -0.168 53.818 54.000 -0.023 0.000 0.994 86 D CB 0.707 41.525 40.800 0.030 0.000 1.127 86 D HN 0.362 nan 8.370 nan 0.000 0.513 87 F N -0.557 119.376 119.950 -0.029 0.000 2.626 87 F HA 0.242 4.769 4.527 0.000 0.000 0.311 87 F C -0.491 175.356 175.800 0.078 0.000 1.088 87 F CA -1.170 56.824 58.000 -0.011 0.000 0.949 87 F CB 1.772 40.698 39.000 -0.123 0.000 1.322 87 F HN 0.260 nan 8.300 nan 0.000 0.461 88 W N 4.241 125.617 121.300 0.127 0.000 2.228 88 W HA 0.265 4.925 4.660 0.000 0.000 0.364 88 W C -0.359 176.182 176.519 0.037 0.000 0.917 88 W CA -0.640 56.737 57.345 0.052 0.000 1.513 88 W CB 0.433 29.906 29.460 0.022 0.000 1.494 88 W HN 0.478 nan 8.180 nan 0.000 0.346 89 E N 2.213 122.174 120.200 -0.398 0.000 2.760 89 E HA -0.139 4.211 4.350 0.000 0.000 0.268 89 E C 0.484 176.820 176.600 -0.440 0.000 0.935 89 E CA 0.420 56.589 56.400 -0.384 0.000 0.960 89 E CB 1.640 31.103 29.700 -0.396 0.000 0.931 89 E HN 0.386 nan 8.360 nan 0.000 0.483 90 V N 3.292 123.083 119.914 -0.204 0.000 3.528 90 V HA -0.019 4.101 4.120 0.000 0.000 0.294 90 V C 0.266 176.318 176.094 -0.071 0.000 1.404 90 V CA 0.260 62.499 62.300 -0.102 0.000 1.065 90 V CB 0.353 32.175 31.823 -0.001 0.000 0.904 90 V HN 0.394 nan 8.190 nan 0.000 0.435 91 Q N 1.010 120.754 119.800 -0.094 0.000 2.472 91 Q HA 0.273 4.613 4.340 0.000 0.000 0.227 91 Q C 1.121 177.095 176.000 -0.045 0.000 1.156 91 Q CA 0.040 55.822 55.803 -0.035 0.000 0.924 91 Q CB 1.111 29.828 28.738 -0.034 0.000 1.354 91 Q HN 0.543 nan 8.270 nan 0.000 0.525 92 L N -0.025 121.182 121.223 -0.027 0.000 2.079 92 L HA -0.116 4.224 4.340 0.000 0.000 0.210 92 L C 1.308 178.165 176.870 -0.023 0.000 1.081 92 L CA 1.455 56.275 54.840 -0.033 0.000 0.752 92 L CB -0.160 41.894 42.059 -0.007 0.000 0.896 92 L HN 0.592 nan 8.230 nan 0.000 0.433 93 G N -1.295 107.508 108.800 0.005 0.000 2.929 93 G HA2 0.501 4.461 3.960 0.000 0.000 0.123 93 G HA3 0.501 4.461 3.960 0.000 0.000 0.123 93 G C -1.569 173.335 174.900 0.007 0.000 1.212 93 G CA -0.377 44.722 45.100 -0.002 0.000 1.238 93 G HN -0.067 nan 8.290 nan 0.000 0.617 94 I N 1.647 122.194 120.570 -0.038 0.000 2.827 94 I HA 0.519 4.689 4.170 0.000 0.000 0.298 94 I C -2.301 173.767 176.117 -0.083 0.000 1.235 94 I CA -1.502 59.720 61.300 -0.130 0.000 1.021 94 I CB 2.788 40.681 38.000 -0.177 0.000 1.259 94 I HN 0.363 nan 8.210 nan 0.000 0.427 95 P HA 0.361 nan 4.420 nan 0.000 0.278 95 P C -1.429 175.870 177.300 -0.002 0.000 1.258 95 P CA -0.336 62.805 63.100 0.068 0.000 0.811 95 P CB 0.606 32.516 31.700 0.350 0.000 1.063 96 H N 1.384 120.376 119.070 -0.131 0.000 2.609 96 H HA 0.168 4.724 4.556 0.000 0.000 0.344 96 H C -1.822 173.290 175.328 -0.359 0.000 1.040 96 H CA -1.997 53.901 56.048 -0.249 0.000 1.216 96 H CB 2.397 31.966 29.762 -0.322 0.000 1.529 96 H HN 0.194 nan 8.280 nan 0.000 0.519 97 P HA -0.218 nan 4.420 nan 0.000 0.219 97 P C 0.971 177.923 177.300 -0.580 0.000 1.153 97 P CA 1.702 64.221 63.100 -0.968 0.000 0.865 97 P CB 0.026 30.519 31.700 -2.011 0.000 0.788 98 A N -0.716 121.950 122.820 -0.256 0.000 2.239 98 A HA 0.164 4.484 4.320 0.000 0.000 0.209 98 A C 2.251 180.112 177.584 0.461 0.000 1.171 98 A CA 1.260 53.567 52.037 0.450 0.000 0.768 98 A CB -1.327 18.168 19.000 0.824 0.000 0.790 98 A HN 0.363 nan 8.150 nan 0.000 0.478 99 G N -1.171 107.655 108.800 0.043 0.000 2.850 99 G HA2 0.348 4.308 3.960 0.000 0.000 0.211 99 G HA3 0.348 4.308 3.960 0.000 0.000 0.211 99 G C 0.368 175.247 174.900 -0.035 0.000 1.124 99 G CA -0.236 44.804 45.100 -0.100 0.000 0.769 99 G HN 0.245 nan 8.290 nan 0.000 0.535 100 L N 1.323 122.429 121.223 -0.195 0.000 2.461 100 L HA 0.336 4.676 4.340 0.000 0.000 0.272 100 L C 0.449 177.314 176.870 -0.009 0.000 1.197 100 L CA 0.273 54.911 54.840 -0.337 0.000 0.836 100 L CB 0.479 42.093 42.059 -0.742 0.000 1.105 100 L HN 0.097 nan 8.230 nan 0.000 0.477 101 K N 1.514 121.926 120.400 0.021 0.000 2.168 101 K HA 0.323 4.643 4.320 0.000 0.000 0.239 101 K C -0.188 176.430 176.600 0.031 0.000 0.999 101 K CA -0.979 55.400 56.287 0.153 0.000 0.900 101 K CB 1.436 34.052 32.500 0.193 0.000 1.111 101 K HN 0.357 nan 8.250 nan 0.000 0.452 102 K N 1.960 122.413 120.400 0.088 0.000 2.412 102 K HA 0.010 4.331 4.320 0.000 0.000 0.281 102 K C -0.682 175.929 176.600 0.019 0.000 1.027 102 K CA 0.301 56.619 56.287 0.052 0.000 0.989 102 K CB 0.469 33.029 32.500 0.101 0.000 0.935 102 K HN 0.219 nan 8.250 nan 0.000 0.475 103 K N 3.542 123.931 120.400 -0.019 0.000 2.371 103 K HA 0.128 4.448 4.320 0.000 0.000 0.251 103 K C 0.057 176.644 176.600 -0.021 0.000 0.934 103 K CA -0.573 55.706 56.287 -0.014 0.000 0.798 103 K CB 1.766 34.249 32.500 -0.030 0.000 1.204 103 K HN 0.568 nan 8.250 nan 0.000 0.427 104 K N 0.198 120.596 120.400 -0.003 0.000 2.296 104 K HA 0.075 4.395 4.320 0.000 0.000 0.200 104 K C -0.429 176.137 176.600 -0.057 0.000 1.048 104 K CA 0.774 57.056 56.287 -0.007 0.000 0.966 104 K CB 0.373 32.884 32.500 0.017 0.000 0.754 104 K HN 0.402 nan 8.250 nan 0.000 0.466 105 S N 0.251 115.889 115.700 -0.105 0.000 2.649 105 S HA 0.361 4.831 4.470 0.000 0.000 0.274 105 S C -1.373 172.966 174.600 -0.436 0.000 1.176 105 S CA -0.913 57.101 58.200 -0.311 0.000 0.988 105 S CB 2.204 65.154 63.200 -0.418 0.000 1.071 105 S HN -0.055 nan 8.310 nan 0.000 0.478 106 V N 2.578 122.154 119.914 -0.563 0.000 2.823 106 V HA 0.928 5.048 4.120 0.000 0.000 0.312 106 V C 0.073 175.594 176.094 -0.954 0.000 1.072 106 V CA -0.557 61.255 62.300 -0.812 0.000 0.937 106 V CB 2.186 33.315 31.823 -1.157 0.000 1.013 106 V HN 0.994 nan 8.190 nan 0.000 0.430 107 T N 1.043 115.135 114.554 -0.771 0.000 2.821 107 T HA 0.852 5.202 4.350 0.000 0.000 0.306 107 T C -1.118 173.346 174.700 -0.394 0.000 1.313 107 T CA -0.393 61.498 62.100 -0.348 0.000 1.012 107 T CB 1.887 70.758 68.868 0.006 0.000 1.298 107 T HN 1.217 nan 8.240 nan 0.000 0.502 108 V N -0.041 119.789 119.914 -0.140 0.000 3.130 108 V HA 0.949 5.069 4.120 0.000 0.000 0.310 108 V C -0.958 175.119 176.094 -0.028 0.000 1.158 108 V CA -1.350 60.861 62.300 -0.149 0.000 1.029 108 V CB 1.494 33.152 31.823 -0.275 0.000 1.057 108 V HN 1.493 nan 8.190 nan 0.000 0.436 109 L N -0.877 120.362 121.223 0.028 0.000 2.973 109 L HA 0.574 4.914 4.340 0.000 0.000 0.254 109 L C -1.104 175.815 176.870 0.081 0.000 0.947 109 L CA -0.403 54.478 54.840 0.070 0.000 1.064 109 L CB 1.325 43.422 42.059 0.063 0.000 1.534 109 L HN 0.704 nan 8.230 nan 0.000 0.504 110 D N 1.565 122.015 120.400 0.083 0.000 2.369 110 D HA 0.424 5.064 4.640 0.000 0.000 0.241 110 D C -0.655 175.670 176.300 0.042 0.000 1.271 110 D CA 0.169 54.202 54.000 0.055 0.000 0.942 110 D CB 2.199 43.022 40.800 0.038 0.000 1.129 110 D HN 0.391 nan 8.370 nan 0.000 0.476 111 V N 0.798 120.718 119.914 0.010 0.000 2.487 111 V HA 0.420 4.540 4.120 0.000 0.000 0.298 111 V C 0.698 176.786 176.094 -0.010 0.000 1.028 111 V CA -0.833 61.482 62.300 0.025 0.000 0.860 111 V CB 1.563 33.434 31.823 0.080 0.000 0.991 111 V HN 0.634 nan 8.190 nan 0.000 0.427 112 G N 2.920 111.732 108.800 0.020 0.000 2.299 112 G HA2 0.296 4.256 3.960 0.000 0.000 0.256 112 G HA3 0.296 4.256 3.960 0.000 0.000 0.256 112 G C -0.031 174.883 174.900 0.023 0.000 1.259 112 G CA -0.051 45.059 45.100 0.016 0.000 0.943 112 G HN 0.907 nan 8.290 nan 0.000 0.479 113 D N 0.914 121.301 120.400 -0.021 0.000 2.802 113 D HA -0.225 4.415 4.640 0.000 0.000 0.229 113 D C 1.469 177.764 176.300 -0.007 0.000 1.203 113 D CA 0.966 54.954 54.000 -0.019 0.000 0.712 113 D CB -1.240 39.655 40.800 0.159 0.000 0.973 113 D HN 0.654 nan 8.370 nan 0.000 0.407 114 A N 0.377 123.115 122.820 -0.137 0.000 1.834 114 A HA -0.263 4.057 4.320 0.000 0.000 0.216 114 A C 1.836 179.516 177.584 0.161 0.000 1.203 114 A CA 1.397 53.382 52.037 -0.087 0.000 0.621 114 A CB -0.686 17.924 19.000 -0.651 0.000 0.841 114 A HN 0.401 nan 8.150 nan 0.000 0.446 115 Y N -0.662 119.466 120.300 -0.287 0.000 2.139 115 Y HA -0.213 4.338 4.550 0.000 0.000 0.282 115 Y C 1.752 177.742 175.900 0.150 0.000 1.179 115 Y CA 0.884 58.935 58.100 -0.082 0.000 1.161 115 Y CB -1.085 37.179 38.460 -0.327 0.000 0.970 115 Y HN 0.336 nan 8.280 nan 0.000 0.511 116 F N -0.864 119.258 119.950 0.287 0.000 2.703 116 F HA 0.079 4.607 4.527 0.000 0.000 0.299 116 F C 1.537 177.426 175.800 0.148 0.000 1.229 116 F CA 0.023 58.135 58.000 0.187 0.000 1.430 116 F CB -0.814 38.253 39.000 0.110 0.000 1.053 116 F HN -0.101 nan 8.300 nan 0.000 0.513 117 S N -1.637 114.273 115.700 0.349 0.000 2.631 117 S HA 0.168 4.638 4.470 0.000 0.000 0.246 117 S C 0.347 175.072 174.600 0.209 0.000 1.068 117 S CA -0.162 58.187 58.200 0.249 0.000 0.995 117 S CB 0.717 64.060 63.200 0.239 0.000 0.944 117 S HN -0.066 nan 8.310 nan 0.000 0.529 118 V N 3.922 123.978 119.914 0.236 0.000 2.385 118 V HA 0.355 4.475 4.120 0.000 0.000 0.269 118 V C -2.776 173.397 176.094 0.131 0.000 1.043 118 V CA -2.501 59.886 62.300 0.146 0.000 0.906 118 V CB 0.208 32.090 31.823 0.098 0.000 0.995 118 V HN 0.047 nan 8.190 nan 0.000 0.467 119 P HA 0.073 nan 4.420 nan 0.000 0.264 119 P C -0.628 176.712 177.300 0.066 0.000 1.183 119 P CA 0.006 63.153 63.100 0.078 0.000 0.763 119 P CB 0.426 32.163 31.700 0.062 0.000 0.807 120 L N 2.873 124.131 121.223 0.059 0.000 2.296 120 L HA 0.449 4.789 4.340 0.000 0.000 0.286 120 L C -0.237 176.642 176.870 0.015 0.000 1.023 120 L CA -0.896 53.956 54.840 0.020 0.000 0.812 120 L CB 0.931 42.985 42.059 -0.008 0.000 1.223 120 L HN 0.247 nan 8.230 nan 0.000 0.421 121 D N 3.337 123.745 120.400 0.014 0.000 3.277 121 D HA -0.175 4.465 4.640 0.000 0.000 0.203 121 D C 0.893 177.220 176.300 0.046 0.000 1.057 121 D CA 0.844 54.868 54.000 0.040 0.000 0.751 121 D CB 0.947 41.781 40.800 0.058 0.000 1.155 121 D HN 0.710 nan 8.370 nan 0.000 0.536 122 E N 3.513 123.736 120.200 0.038 0.000 2.068 122 E HA -0.245 4.105 4.350 0.000 0.000 0.207 122 E C 1.303 177.908 176.600 0.008 0.000 1.032 122 E CA 1.763 58.176 56.400 0.021 0.000 0.839 122 E CB -0.192 29.519 29.700 0.018 0.000 0.758 122 E HN 0.701 nan 8.360 nan 0.000 0.457 123 D N 0.065 120.483 120.400 0.030 0.000 2.078 123 D HA -0.136 4.504 4.640 0.000 0.000 0.193 123 D C 1.951 178.213 176.300 -0.062 0.000 0.990 123 D CA 0.643 54.643 54.000 -0.001 0.000 0.827 123 D CB -0.666 40.165 40.800 0.053 0.000 0.975 123 D HN 0.079 nan 8.370 nan 0.000 0.451 124 F N 2.120 122.011 119.950 -0.098 0.000 2.184 124 F HA -0.231 4.296 4.527 0.000 0.000 0.301 124 F C 2.371 177.957 175.800 -0.357 0.000 1.076 124 F CA 1.344 59.269 58.000 -0.124 0.000 1.295 124 F CB -0.013 38.950 39.000 -0.061 0.000 1.026 124 F HN -0.141 nan 8.300 nan 0.000 0.494 125 R N 0.207 120.655 120.500 -0.085 0.000 2.198 125 R HA -0.284 4.056 4.340 0.000 0.000 0.258 125 R C 1.966 178.109 176.300 -0.262 0.000 1.173 125 R CA 2.030 58.060 56.100 -0.115 0.000 0.991 125 R CB -0.485 29.785 30.300 -0.049 0.000 0.879 125 R HN 0.353 nan 8.270 nan 0.000 0.460 126 K N -0.010 120.072 120.400 -0.529 0.000 1.988 126 K HA -0.237 4.083 4.320 0.000 0.000 0.221 126 K C 1.996 178.237 176.600 -0.599 0.000 1.053 126 K CA 2.297 58.220 56.287 -0.607 0.000 0.959 126 K CB -0.630 31.323 32.500 -0.912 0.000 0.728 126 K HN 0.191 nan 8.250 nan 0.000 0.447 127 Y N 1.430 121.413 120.300 -0.528 0.000 2.139 127 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 127 Y C 2.689 178.554 175.900 -0.058 0.000 1.179 127 Y CA 1.438 59.242 58.100 -0.493 0.000 1.161 127 Y CB -1.993 36.079 38.460 -0.647 0.000 0.970 127 Y HN 0.290 nan 8.280 nan 0.000 0.511 128 T N -1.108 113.486 114.554 0.066 0.000 3.202 128 T HA 0.140 4.490 4.350 0.000 0.000 0.267 128 T C 0.852 175.837 174.700 0.476 0.000 1.183 128 T CA 0.178 62.435 62.100 0.263 0.000 1.055 128 T CB -1.100 67.810 68.868 0.069 0.000 0.898 128 T HN 0.376 nan 8.240 nan 0.000 0.555 129 A N 1.456 124.464 122.820 0.314 0.000 2.498 129 A HA 0.554 4.875 4.320 0.000 0.000 0.239 129 A C -0.008 177.803 177.584 0.378 0.000 1.068 129 A CA -0.515 51.688 52.037 0.276 0.000 0.766 129 A CB -0.351 18.758 19.000 0.181 0.000 1.003 129 A HN 0.866 nan 8.150 nan 0.000 0.497 130 F N -1.120 118.919 119.950 0.148 0.000 2.741 130 F HA 0.790 5.317 4.527 0.000 0.000 0.313 130 F C -0.589 175.246 175.800 0.058 0.000 1.153 130 F CA -0.784 57.260 58.000 0.074 0.000 0.931 130 F CB 1.203 40.234 39.000 0.052 0.000 1.335 130 F HN 0.379 nan 8.300 nan 0.000 0.460 131 T N 3.004 117.628 114.554 0.118 0.000 2.881 131 T HA 0.545 4.895 4.350 0.000 0.000 0.290 131 T C -1.030 173.719 174.700 0.081 0.000 1.000 131 T CA -0.439 61.636 62.100 -0.042 0.000 0.978 131 T CB 1.630 70.455 68.868 -0.073 0.000 0.997 131 T HN 0.523 nan 8.240 nan 0.000 0.443 132 I N 5.824 126.416 120.570 0.037 0.000 2.291 132 I HA 0.284 4.454 4.170 0.000 0.000 0.290 132 I C -1.834 174.284 176.117 0.002 0.000 1.050 132 I CA -2.914 58.440 61.300 0.090 0.000 1.245 132 I CB 0.521 38.622 38.000 0.167 0.000 1.405 132 I HN 0.328 nan 8.210 nan 0.000 0.478 133 P HA 0.152 nan 4.420 nan 0.000 0.274 133 P C -0.107 177.185 177.300 -0.014 0.000 1.260 133 P CA -0.144 62.942 63.100 -0.023 0.000 0.793 133 P CB 1.001 32.685 31.700 -0.026 0.000 1.048 134 S N -0.718 114.972 115.700 -0.016 0.000 2.768 134 S HA 0.361 4.832 4.470 0.000 0.000 0.300 134 S C 1.335 175.932 174.600 -0.005 0.000 1.122 134 S CA -0.596 57.596 58.200 -0.012 0.000 0.995 134 S CB -0.013 63.176 63.200 -0.017 0.000 1.195 134 S HN 0.187 nan 8.310 nan 0.000 0.547 135 I N 1.878 122.445 120.570 -0.004 0.000 2.086 135 I HA -0.075 4.095 4.170 0.000 0.000 0.233 135 I C 1.962 178.081 176.117 0.003 0.000 1.060 135 I CA 1.544 62.844 61.300 0.000 0.000 1.326 135 I CB -1.343 36.656 38.000 -0.001 0.000 1.067 135 I HN 0.679 nan 8.210 nan 0.000 0.398 136 N N 0.914 119.614 118.700 -0.000 0.000 2.520 136 N HA -0.105 4.635 4.740 0.000 0.000 0.185 136 N C 0.183 175.693 175.510 -0.000 0.000 1.068 136 N CA 0.613 53.663 53.050 0.001 0.000 0.911 136 N CB -0.466 38.020 38.487 -0.002 0.000 0.961 136 N HN 0.293 nan 8.380 nan 0.000 0.446 137 N N -0.553 118.145 118.700 -0.003 0.000 2.778 137 N HA -0.200 4.540 4.740 0.000 0.000 0.249 137 N C 0.240 175.744 175.510 -0.009 0.000 1.069 137 N CA 1.514 54.562 53.050 -0.004 0.000 0.831 137 N CB -0.870 37.619 38.487 0.003 0.000 1.142 137 N HN 0.574 nan 8.380 nan 0.000 0.573 138 E N 0.476 120.669 120.200 -0.010 0.000 2.021 138 E HA -0.008 4.342 4.350 0.000 0.000 0.191 138 E C 1.036 177.624 176.600 -0.019 0.000 0.971 138 E CA 1.114 57.506 56.400 -0.013 0.000 0.825 138 E CB -0.943 28.751 29.700 -0.011 0.000 0.788 138 E HN 0.472 nan 8.360 nan 0.000 0.460 139 T N 0.594 115.135 114.554 -0.021 0.000 2.934 139 T HA 0.192 4.542 4.350 0.000 0.000 0.306 139 T C -2.238 172.440 174.700 -0.037 0.000 1.042 139 T CA -1.466 60.617 62.100 -0.029 0.000 1.145 139 T CB 0.112 68.963 68.868 -0.029 0.000 0.982 139 T HN -0.166 nan 8.240 nan 0.000 0.544 140 P HA 0.256 nan 4.420 nan 0.000 0.269 140 P C 0.671 177.929 177.300 -0.070 0.000 1.211 140 P CA -0.051 63.015 63.100 -0.056 0.000 0.781 140 P CB 0.118 31.780 31.700 -0.063 0.000 0.877 141 G N 0.966 109.718 108.800 -0.080 0.000 2.507 141 G HA2 0.478 4.438 3.960 0.000 0.000 0.271 141 G HA3 0.478 4.438 3.960 0.000 0.000 0.271 141 G C -0.299 174.504 174.900 -0.163 0.000 1.189 141 G CA -0.783 44.258 45.100 -0.097 0.000 0.859 141 G HN 0.422 nan 8.290 nan 0.000 0.542 142 I N 0.390 120.833 120.570 -0.212 0.000 2.474 142 I HA 0.301 4.471 4.170 0.000 0.000 0.287 142 I C 0.596 176.373 176.117 -0.567 0.000 1.048 142 I CA -0.277 60.779 61.300 -0.407 0.000 1.383 142 I CB 0.855 38.569 38.000 -0.476 0.000 1.412 142 I HN 0.147 nan 8.210 nan 0.000 0.531 143 R N 5.704 125.824 120.500 -0.634 0.000 2.343 143 R HA 0.581 4.921 4.340 0.000 0.000 0.320 143 R C -1.426 174.473 176.300 -0.667 0.000 0.956 143 R CA -0.577 55.188 56.100 -0.559 0.000 0.836 143 R CB 1.484 31.601 30.300 -0.306 0.000 1.151 143 R HN 0.547 nan 8.270 nan 0.000 0.450 144 Y N 0.222 120.179 120.300 -0.571 0.000 2.705 144 Y HA 0.338 4.888 4.550 0.000 0.000 0.332 144 Y C -0.091 175.569 175.900 -0.400 0.000 1.157 144 Y CA -1.099 56.707 58.100 -0.489 0.000 1.091 144 Y CB 1.764 39.921 38.460 -0.505 0.000 1.301 144 Y HN 0.434 nan 8.280 nan 0.000 0.488 145 Q N -0.666 119.205 119.800 0.118 0.000 2.462 145 Q HA 0.529 4.869 4.340 0.000 0.000 0.285 145 Q C -2.185 174.044 176.000 0.382 0.000 1.035 145 Q CA -1.109 54.871 55.803 0.296 0.000 0.799 145 Q CB 2.099 30.922 28.738 0.141 0.000 1.452 145 Q HN 0.570 nan 8.270 nan 0.000 0.404 146 Y N 0.904 121.316 120.300 0.188 0.000 2.316 146 Y HA 0.322 4.872 4.550 0.000 0.000 0.324 146 Y C 0.741 176.659 175.900 0.029 0.000 1.267 146 Y CA -0.579 57.583 58.100 0.104 0.000 1.311 146 Y CB 1.074 39.602 38.460 0.112 0.000 1.267 146 Y HN 0.757 nan 8.280 nan 0.000 0.516 147 N N -0.239 118.540 118.700 0.132 0.000 2.317 147 N HA 0.072 4.812 4.740 0.000 0.000 0.199 147 N C -0.681 174.891 175.510 0.104 0.000 1.145 147 N CA 0.297 53.391 53.050 0.074 0.000 0.882 147 N CB 1.093 39.589 38.487 0.015 0.000 1.113 147 N HN 0.321 nan 8.380 nan 0.000 0.486 148 V N 1.329 121.344 119.914 0.168 0.000 2.881 148 V HA 0.415 4.535 4.120 0.000 0.000 0.316 148 V C -0.534 175.776 176.094 0.359 0.000 1.070 148 V CA -0.903 61.538 62.300 0.234 0.000 0.976 148 V CB 1.798 33.775 31.823 0.258 0.000 1.038 148 V HN -0.037 nan 8.190 nan 0.000 0.446 149 L N 7.401 128.789 121.223 0.276 0.000 2.660 149 L HA 0.160 4.500 4.340 0.000 0.000 0.272 149 L C -1.937 175.168 176.870 0.391 0.000 1.194 149 L CA -0.220 54.736 54.840 0.193 0.000 0.945 149 L CB -0.198 41.854 42.059 -0.013 0.000 1.212 149 L HN 0.530 nan 8.230 nan 0.000 0.490 150 P HA -0.006 nan 4.420 nan 0.000 0.274 150 P C -1.002 176.496 177.300 0.331 0.000 1.231 150 P CA -0.677 62.452 63.100 0.048 0.000 0.790 150 P CB 0.834 32.264 31.700 -0.450 0.000 0.951 151 Q N 1.256 121.306 119.800 0.416 0.000 2.344 151 Q HA 0.435 4.775 4.340 0.000 0.000 0.253 151 Q C 0.809 176.977 176.000 0.280 0.000 1.050 151 Q CA 0.781 56.789 55.803 0.341 0.000 0.912 151 Q CB -0.698 28.143 28.738 0.172 0.000 1.258 151 Q HN 0.836 nan 8.270 nan 0.000 0.443 152 G N 3.669 112.656 108.800 0.311 0.000 2.226 152 G HA2 -0.212 3.749 3.960 0.000 0.000 0.176 152 G HA3 -0.212 3.749 3.960 0.000 0.000 0.176 152 G C -1.228 173.914 174.900 0.405 0.000 1.042 152 G CA -0.302 44.966 45.100 0.280 0.000 0.732 152 G HN 0.575 nan 8.290 nan 0.000 0.494 153 W N 1.686 123.031 121.300 0.075 0.000 2.475 153 W HA 0.641 5.301 4.660 0.000 0.000 0.317 153 W C 0.984 177.417 176.519 -0.143 0.000 1.046 153 W CA -1.541 55.745 57.345 -0.098 0.000 1.215 153 W CB 1.102 30.322 29.460 -0.399 0.000 1.335 153 W HN 0.040 nan 8.180 nan 0.000 0.471 154 K N 2.616 122.674 120.400 -0.571 0.000 2.397 154 K HA -0.227 4.094 4.320 0.000 0.000 0.202 154 K C 1.193 177.118 176.600 -1.126 0.000 1.043 154 K CA 2.037 57.930 56.287 -0.658 0.000 0.934 154 K CB -0.335 31.906 32.500 -0.433 0.000 0.743 154 K HN 0.798 nan 8.250 nan 0.000 0.485 155 G N -1.333 106.352 108.800 -1.859 0.000 2.748 155 G HA2 -0.041 3.919 3.960 0.000 0.000 0.204 155 G HA3 -0.041 3.919 3.960 0.000 0.000 0.204 155 G C 1.191 175.434 174.900 -1.095 0.000 1.095 155 G CA 0.311 44.150 45.100 -2.101 0.000 0.775 155 G HN 0.257 nan 8.290 nan 0.000 0.531 156 S N 2.297 117.613 115.700 -0.641 0.000 2.426 156 S HA -0.219 4.251 4.470 0.000 0.000 0.259 156 S C -0.018 174.306 174.600 -0.460 0.000 1.096 156 S CA 2.108 60.049 58.200 -0.432 0.000 1.219 156 S CB -1.407 61.512 63.200 -0.468 0.000 1.124 156 S HN 0.296 nan 8.310 nan 0.000 0.436 157 P HA -0.195 nan 4.420 nan 0.000 0.206 157 P C 1.767 178.981 177.300 -0.143 0.000 1.142 157 P CA 1.887 64.916 63.100 -0.118 0.000 0.946 157 P CB -0.324 31.295 31.700 -0.134 0.000 0.777 158 A N -0.926 121.748 122.820 -0.244 0.000 1.954 158 A HA -0.276 4.044 4.320 0.000 0.000 0.222 158 A C 2.256 179.766 177.584 -0.125 0.000 1.199 158 A CA 2.290 54.218 52.037 -0.181 0.000 0.657 158 A CB -1.906 16.965 19.000 -0.216 0.000 0.823 158 A HN 0.161 nan 8.150 nan 0.000 0.463 159 I N -2.537 117.929 120.570 -0.172 0.000 2.202 159 I HA -0.200 3.971 4.170 0.000 0.000 0.242 159 I C 2.365 178.405 176.117 -0.127 0.000 1.091 159 I CA 1.614 62.854 61.300 -0.100 0.000 1.368 159 I CB -0.464 37.498 38.000 -0.064 0.000 1.058 159 I HN 0.438 nan 8.210 nan 0.000 0.410 160 F N 2.114 121.966 119.950 -0.164 0.000 2.069 160 F HA -0.296 4.231 4.527 0.000 0.000 0.298 160 F C 2.730 178.500 175.800 -0.051 0.000 1.113 160 F CA 1.876 59.821 58.000 -0.092 0.000 1.214 160 F CB -0.379 38.601 39.000 -0.033 0.000 0.978 160 F HN 0.074 nan 8.300 nan 0.000 0.474 161 Q N -0.595 119.241 119.800 0.060 0.000 2.030 161 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 161 Q C 2.419 178.358 176.000 -0.101 0.000 0.986 161 Q CA 1.930 57.745 55.803 0.020 0.000 0.843 161 Q CB -0.938 27.809 28.738 0.016 0.000 0.904 161 Q HN 0.463 nan 8.270 nan 0.000 0.420 162 S N 0.625 116.267 115.700 -0.096 0.000 2.359 162 S HA -0.221 4.249 4.470 0.000 0.000 0.222 162 S C 2.130 176.641 174.600 -0.148 0.000 1.038 162 S CA 1.722 59.870 58.200 -0.086 0.000 1.051 162 S CB -0.352 62.819 63.200 -0.049 0.000 0.944 162 S HN 0.417 nan 8.310 nan 0.000 0.433 163 S N 1.689 117.257 115.700 -0.220 0.000 2.389 163 S HA -0.282 4.188 4.470 0.000 0.000 0.229 163 S C 1.842 176.249 174.600 -0.320 0.000 1.048 163 S CA 2.045 60.079 58.200 -0.277 0.000 1.117 163 S CB -0.823 62.150 63.200 -0.379 0.000 1.020 163 S HN 0.624 nan 8.310 nan 0.000 0.430 164 M N 2.102 121.422 119.600 -0.467 0.000 2.204 164 M HA -0.234 4.246 4.480 0.000 0.000 0.255 164 M C 1.972 178.164 176.300 -0.181 0.000 1.073 164 M CA 2.438 57.540 55.300 -0.330 0.000 1.084 164 M CB -1.674 30.782 32.600 -0.239 0.000 1.289 164 M HN 0.427 nan 8.290 nan 0.000 0.419 165 T N 0.663 115.137 114.554 -0.133 0.000 2.597 165 T HA -0.256 4.094 4.350 0.000 0.000 0.267 165 T C 1.774 176.404 174.700 -0.117 0.000 1.053 165 T CA 2.132 64.179 62.100 -0.089 0.000 1.165 165 T CB -0.621 68.208 68.868 -0.066 0.000 0.863 165 T HN 0.485 nan 8.240 nan 0.000 0.427 166 K N 0.803 121.115 120.400 -0.146 0.000 2.044 166 K HA -0.098 4.223 4.320 0.000 0.000 0.210 166 K C 2.359 178.794 176.600 -0.275 0.000 1.049 166 K CA 1.619 57.800 56.287 -0.176 0.000 0.927 166 K CB -0.618 31.779 32.500 -0.171 0.000 0.713 166 K HN 0.419 nan 8.250 nan 0.000 0.443 167 I N 1.012 121.378 120.570 -0.340 0.000 2.226 167 I HA -0.279 3.892 4.170 0.000 0.000 0.245 167 I C 2.204 178.170 176.117 -0.252 0.000 1.100 167 I CA 1.264 62.257 61.300 -0.512 0.000 1.374 167 I CB -0.322 37.438 38.000 -0.400 0.000 1.057 167 I HN 0.074 nan 8.210 nan 0.000 0.413 168 L N 0.207 121.367 121.223 -0.105 0.000 2.240 168 L HA -0.099 4.241 4.340 0.000 0.000 0.211 168 L C 2.489 179.375 176.870 0.026 0.000 1.106 168 L CA 0.737 55.590 54.840 0.021 0.000 0.793 168 L CB -0.544 41.527 42.059 0.020 0.000 0.927 168 L HN 0.239 nan 8.230 nan 0.000 0.446 169 E N 0.775 120.950 120.200 -0.042 0.000 2.095 169 E HA -0.285 4.065 4.350 0.000 0.000 0.212 169 E C -0.550 176.031 176.600 -0.032 0.000 1.044 169 E CA 2.394 58.769 56.400 -0.041 0.000 0.857 169 E CB -0.758 28.901 29.700 -0.068 0.000 0.764 169 E HN 0.313 nan 8.360 nan 0.000 0.462 170 P HA -0.172 nan 4.420 nan 0.000 0.214 170 P C 1.201 178.438 177.300 -0.105 0.000 1.163 170 P CA 1.295 64.367 63.100 -0.046 0.000 0.889 170 P CB -0.275 31.436 31.700 0.018 0.000 0.790 171 F N 0.885 120.651 119.950 -0.307 0.000 2.069 171 F HA -0.212 4.315 4.527 0.000 0.000 0.298 171 F C 2.214 177.921 175.800 -0.155 0.000 1.113 171 F CA 1.811 59.625 58.000 -0.310 0.000 1.214 171 F CB -0.492 38.293 39.000 -0.358 0.000 0.978 171 F HN -0.257 nan 8.300 nan 0.000 0.474 172 K N 0.141 120.588 120.400 0.079 0.000 2.063 172 K HA -0.267 4.053 4.320 0.000 0.000 0.208 172 K C 2.256 178.800 176.600 -0.093 0.000 1.048 172 K CA 1.797 58.093 56.287 0.013 0.000 0.928 172 K CB -0.254 32.271 32.500 0.041 0.000 0.713 172 K HN 0.215 nan 8.250 nan 0.000 0.442 173 K N 0.909 121.254 120.400 -0.090 0.000 2.057 173 K HA -0.221 4.100 4.320 0.000 0.000 0.207 173 K C 2.029 178.550 176.600 -0.132 0.000 1.049 173 K CA 1.611 57.843 56.287 -0.091 0.000 0.931 173 K CB 0.049 32.509 32.500 -0.067 0.000 0.714 173 K HN 0.104 nan 8.250 nan 0.000 0.440 174 Q N -0.350 119.328 119.800 -0.205 0.000 2.424 174 Q HA 0.018 4.358 4.340 0.000 0.000 0.204 174 Q C -0.280 175.549 176.000 -0.284 0.000 0.933 174 Q CA 0.433 56.100 55.803 -0.227 0.000 0.929 174 Q CB 0.513 29.108 28.738 -0.239 0.000 1.037 174 Q HN 0.262 nan 8.270 nan 0.000 0.511 175 N N 0.237 118.727 118.700 -0.349 0.000 2.644 175 N HA 0.149 4.889 4.740 0.000 0.000 0.313 175 N C -2.376 173.035 175.510 -0.166 0.000 1.863 175 N CA -0.945 51.921 53.050 -0.307 0.000 0.918 175 N CB 1.283 39.467 38.487 -0.505 0.000 1.320 175 N HN 0.118 nan 8.380 nan 0.000 0.490 176 P HA -0.165 nan 4.420 nan 0.000 0.218 176 P C 0.575 177.851 177.300 -0.040 0.000 1.150 176 P CA 1.343 64.403 63.100 -0.066 0.000 0.841 176 P CB 0.272 31.938 31.700 -0.056 0.000 0.784 177 D N -1.165 119.210 120.400 -0.042 0.000 2.352 177 D HA 0.041 4.682 4.640 0.000 0.000 0.232 177 D C 0.729 177.030 176.300 0.001 0.000 1.055 177 D CA 0.574 54.564 54.000 -0.016 0.000 0.891 177 D CB 0.077 40.867 40.800 -0.017 0.000 0.897 177 D HN 0.292 nan 8.370 nan 0.000 0.529 178 I N 1.561 122.131 120.570 -0.000 0.000 2.377 178 I HA 0.109 4.279 4.170 0.000 0.000 0.293 178 I C 0.222 176.374 176.117 0.059 0.000 0.987 178 I CA -0.955 60.368 61.300 0.038 0.000 1.185 178 I CB 2.023 40.056 38.000 0.056 0.000 1.341 178 I HN -0.283 nan 8.210 nan 0.000 0.455 179 V N 5.097 125.061 119.914 0.084 0.000 2.837 179 V HA 0.596 4.716 4.120 0.000 0.000 0.310 179 V C -0.188 175.980 176.094 0.124 0.000 1.059 179 V CA -0.563 61.782 62.300 0.076 0.000 1.004 179 V CB 1.949 33.827 31.823 0.092 0.000 1.045 179 V HN 0.543 nan 8.190 nan 0.000 0.465 180 I N 2.349 122.962 120.570 0.071 0.000 2.603 180 I HA 0.243 4.413 4.170 0.000 0.000 0.276 180 I C -1.319 174.857 176.117 0.098 0.000 1.133 180 I CA -0.275 61.105 61.300 0.134 0.000 1.070 180 I CB 1.233 39.301 38.000 0.114 0.000 1.215 180 I HN 0.636 nan 8.210 nan 0.000 0.487 181 Y N 5.308 125.667 120.300 0.100 0.000 2.601 181 Y HA 0.012 4.562 4.550 0.000 0.000 0.350 181 Y C 1.209 177.278 175.900 0.283 0.000 1.230 181 Y CA 0.023 58.203 58.100 0.134 0.000 1.733 181 Y CB 0.077 38.545 38.460 0.015 0.000 1.497 181 Y HN 0.482 nan 8.280 nan 0.000 0.472 182 Q N 1.979 121.941 119.800 0.270 0.000 2.288 182 Q HA 0.177 4.517 4.340 0.000 0.000 0.258 182 Q C -1.523 174.682 176.000 0.341 0.000 0.957 182 Q CA -0.622 55.347 55.803 0.276 0.000 0.919 182 Q CB 0.877 29.713 28.738 0.164 0.000 1.185 182 Q HN 0.592 nan 8.270 nan 0.000 0.408 183 Y N 5.461 125.862 120.300 0.169 0.000 2.646 183 Y HA 0.263 4.813 4.550 0.000 0.000 0.334 183 Y C 0.220 176.148 175.900 0.046 0.000 1.004 183 Y CA -0.728 57.418 58.100 0.077 0.000 1.301 183 Y CB 0.743 39.199 38.460 -0.007 0.000 1.093 183 Y HN 1.106 nan 8.280 nan 0.000 0.530 184 M N 2.016 121.459 119.600 -0.261 0.000 7.319 184 M HA -0.351 4.129 4.480 0.000 0.000 0.204 184 M C 0.261 176.571 176.300 0.017 0.000 0.480 184 M CA 2.954 58.128 55.300 -0.211 0.000 1.311 184 M CB -1.108 31.204 32.600 -0.479 0.000 0.421 184 M HN 0.567 nan 8.290 nan 0.000 0.303 185 D N -0.983 119.340 120.400 -0.127 0.000 2.500 185 D HA 0.284 4.924 4.640 0.000 0.000 0.218 185 D C -0.098 176.229 176.300 0.046 0.000 1.140 185 D CA 0.371 54.343 54.000 -0.047 0.000 0.830 185 D CB -0.388 40.171 40.800 -0.402 0.000 1.055 185 D HN 0.550 nan 8.370 nan 0.000 0.512 186 D N 0.798 121.235 120.400 0.060 0.000 2.351 186 D HA 0.294 4.934 4.640 0.000 0.000 0.251 186 D C -0.587 175.852 176.300 0.231 0.000 1.137 186 D CA -0.097 53.983 54.000 0.134 0.000 0.879 186 D CB 0.871 41.756 40.800 0.141 0.000 1.181 186 D HN 0.067 nan 8.370 nan 0.000 0.448 187 L N 4.181 125.535 121.223 0.219 0.000 2.349 187 L HA 0.260 4.600 4.340 0.000 0.000 0.278 187 L C -1.090 175.937 176.870 0.262 0.000 0.996 187 L CA -1.164 53.821 54.840 0.241 0.000 0.825 187 L CB 1.402 43.547 42.059 0.144 0.000 1.243 187 L HN 0.436 nan 8.230 nan 0.000 0.412 188 Y N 4.507 124.920 120.300 0.188 0.000 2.404 188 Y HA 0.438 4.989 4.550 0.000 0.000 0.344 188 Y C -0.622 175.269 175.900 -0.015 0.000 0.970 188 Y CA -0.688 57.409 58.100 -0.005 0.000 1.180 188 Y CB 1.134 39.467 38.460 -0.210 0.000 1.138 188 Y HN 0.197 nan 8.280 nan 0.000 0.510 189 V N 7.390 127.278 119.914 -0.043 0.000 2.293 189 V HA 0.596 4.716 4.120 0.000 0.000 0.275 189 V C 0.517 176.609 176.094 -0.003 0.000 1.021 189 V CA -0.258 62.070 62.300 0.046 0.000 0.815 189 V CB 0.607 32.452 31.823 0.036 0.000 1.025 189 V HN 0.969 nan 8.190 nan 0.000 0.448 190 G N 3.079 111.965 108.800 0.143 0.000 2.597 190 G HA2 0.871 4.831 3.960 0.000 0.000 0.317 190 G HA3 0.871 4.831 3.960 0.000 0.000 0.317 190 G C -0.453 174.561 174.900 0.189 0.000 1.230 190 G CA 0.043 45.219 45.100 0.127 0.000 0.996 190 G HN 1.015 nan 8.290 nan 0.000 0.490 191 S N -1.660 114.150 115.700 0.183 0.000 2.663 191 S HA 0.369 4.839 4.470 0.000 0.000 0.264 191 S C -1.576 173.102 174.600 0.130 0.000 1.112 191 S CA -0.664 57.627 58.200 0.153 0.000 0.823 191 S CB 1.679 64.976 63.200 0.161 0.000 1.111 191 S HN 0.335 nan 8.310 nan 0.000 0.476 192 D N 0.821 121.278 120.400 0.096 0.000 2.670 192 D HA 0.390 5.030 4.640 0.000 0.000 0.255 192 D C -0.349 175.993 176.300 0.070 0.000 1.286 192 D CA 0.070 54.111 54.000 0.068 0.000 0.830 192 D CB 0.164 40.992 40.800 0.046 0.000 1.065 192 D HN 0.443 nan 8.370 nan 0.000 0.486 193 L N 0.172 121.461 121.223 0.111 0.000 2.358 193 L HA 0.349 4.689 4.340 0.000 0.000 0.268 193 L C 0.969 177.900 176.870 0.100 0.000 1.032 193 L CA -0.957 53.941 54.840 0.096 0.000 0.805 193 L CB 1.025 43.143 42.059 0.099 0.000 1.253 193 L HN -0.253 nan 8.230 nan 0.000 0.452 194 E N 0.913 121.158 120.200 0.074 0.000 2.390 194 E HA 0.122 4.472 4.350 0.000 0.000 0.261 194 E C 1.376 178.025 176.600 0.082 0.000 1.076 194 E CA -0.109 56.326 56.400 0.060 0.000 0.905 194 E CB 0.954 30.681 29.700 0.044 0.000 0.984 194 E HN 0.519 nan 8.360 nan 0.000 0.427 195 I N 1.146 121.747 120.570 0.052 0.000 2.231 195 I HA -0.363 3.807 4.170 0.000 0.000 0.251 195 I C 1.929 178.099 176.117 0.087 0.000 1.076 195 I CA 1.824 63.156 61.300 0.055 0.000 1.347 195 I CB -0.978 37.042 38.000 0.033 0.000 1.038 195 I HN 0.590 nan 8.210 nan 0.000 0.429 196 G N 1.268 110.111 108.800 0.071 0.000 2.770 196 G HA2 -0.228 3.732 3.960 0.000 0.000 0.212 196 G HA3 -0.228 3.732 3.960 0.000 0.000 0.212 196 G C 1.381 176.332 174.900 0.085 0.000 1.357 196 G CA 0.728 45.868 45.100 0.067 0.000 0.837 196 G HN 0.430 nan 8.290 nan 0.000 0.610 197 Q N 0.126 119.969 119.800 0.072 0.000 2.242 197 Q HA -0.270 4.070 4.340 0.000 0.000 0.211 197 Q C 2.050 178.095 176.000 0.074 0.000 0.992 197 Q CA 2.220 58.059 55.803 0.060 0.000 0.889 197 Q CB -0.902 27.862 28.738 0.044 0.000 0.913 197 Q HN 0.839 nan 8.270 nan 0.000 0.422 198 H N 1.052 120.139 119.070 0.028 0.000 2.276 198 H HA 0.060 4.616 4.556 0.000 0.000 0.301 198 H C 2.255 177.607 175.328 0.040 0.000 1.073 198 H CA 1.788 57.855 56.048 0.031 0.000 1.311 198 H CB 0.196 29.968 29.762 0.017 0.000 1.379 198 H HN 0.124 nan 8.280 nan 0.000 0.494 199 R N -0.320 120.361 120.500 0.302 0.000 2.127 199 R HA -0.111 4.229 4.340 0.000 0.000 0.238 199 R C 2.211 178.579 176.300 0.114 0.000 1.134 199 R CA 1.606 57.837 56.100 0.218 0.000 0.975 199 R CB -0.330 30.059 30.300 0.149 0.000 0.865 199 R HN 0.426 nan 8.270 nan 0.000 0.447 200 T N 1.251 115.856 114.554 0.085 0.000 2.622 200 T HA -0.143 4.207 4.350 0.000 0.000 0.266 200 T C 1.760 176.493 174.700 0.054 0.000 1.047 200 T CA 1.045 63.181 62.100 0.060 0.000 1.159 200 T CB -0.065 68.831 68.868 0.047 0.000 0.863 200 T HN 0.074 nan 8.240 nan 0.000 0.422 201 K N 0.706 121.120 120.400 0.023 0.000 2.063 201 K HA 0.010 4.330 4.320 0.000 0.000 0.208 201 K C 2.279 178.918 176.600 0.065 0.000 1.048 201 K CA 0.719 57.029 56.287 0.039 0.000 0.928 201 K CB -0.706 31.767 32.500 -0.045 0.000 0.713 201 K HN 0.261 nan 8.250 nan 0.000 0.442 202 I N 1.511 122.070 120.570 -0.019 0.000 2.091 202 I HA -0.297 3.873 4.170 0.000 0.000 0.239 202 I C 2.412 178.547 176.117 0.030 0.000 1.061 202 I CA 1.398 62.701 61.300 0.005 0.000 1.317 202 I CB -0.951 37.099 38.000 0.084 0.000 1.031 202 I HN 0.370 nan 8.210 nan 0.000 0.401 203 E N 0.652 120.886 120.200 0.057 0.000 2.086 203 E HA -0.288 4.062 4.350 0.000 0.000 0.200 203 E C 2.020 178.663 176.600 0.071 0.000 1.012 203 E CA 1.936 58.372 56.400 0.059 0.000 0.812 203 E CB -0.023 29.716 29.700 0.064 0.000 0.743 203 E HN 0.512 nan 8.360 nan 0.000 0.453 204 E N 0.632 120.901 120.200 0.115 0.000 2.049 204 E HA -0.238 4.112 4.350 0.000 0.000 0.198 204 E C 2.306 179.001 176.600 0.158 0.000 1.007 204 E CA 1.345 57.863 56.400 0.196 0.000 0.809 204 E CB -0.275 29.603 29.700 0.296 0.000 0.749 204 E HN 0.330 nan 8.360 nan 0.000 0.450 205 L N 0.730 121.918 121.223 -0.058 0.000 1.978 205 L HA -0.319 4.022 4.340 0.000 0.000 0.218 205 L C 2.663 179.421 176.870 -0.187 0.000 1.075 205 L CA 1.638 56.093 54.840 -0.641 0.000 0.767 205 L CB -0.179 41.449 42.059 -0.718 0.000 0.890 205 L HN 0.110 nan 8.230 nan 0.000 0.434 206 R N -0.798 119.657 120.500 -0.075 0.000 2.096 206 R HA -0.253 4.087 4.340 0.000 0.000 0.240 206 R C 2.302 178.627 176.300 0.042 0.000 1.139 206 R CA 2.262 58.360 56.100 -0.003 0.000 0.952 206 R CB -0.222 30.090 30.300 0.019 0.000 0.854 206 R HN 0.554 nan 8.270 nan 0.000 0.436 207 Q N -1.698 118.146 119.800 0.073 0.000 2.123 207 Q HA -0.191 4.149 4.340 0.000 0.000 0.199 207 Q C 1.912 177.988 176.000 0.127 0.000 0.966 207 Q CA 1.562 57.418 55.803 0.090 0.000 0.845 207 Q CB -0.132 28.665 28.738 0.097 0.000 0.907 207 Q HN 0.482 nan 8.270 nan 0.000 0.439 208 H N 0.774 119.897 119.070 0.088 0.000 2.319 208 H HA -0.121 4.435 4.556 0.000 0.000 0.299 208 H C 1.732 177.194 175.328 0.223 0.000 1.092 208 H CA 1.705 57.861 56.048 0.179 0.000 1.302 208 H CB -0.142 29.729 29.762 0.181 0.000 1.373 208 H HN 0.107 nan 8.280 nan 0.000 0.497 209 L N -0.537 120.710 121.223 0.041 0.000 1.989 209 L HA -0.162 4.178 4.340 0.000 0.000 0.211 209 L C 2.588 179.488 176.870 0.050 0.000 1.071 209 L CA 1.317 56.167 54.840 0.017 0.000 0.749 209 L CB -0.706 41.374 42.059 0.035 0.000 0.890 209 L HN 0.291 nan 8.230 nan 0.000 0.431 210 L N -0.035 121.215 121.223 0.044 0.000 2.043 210 L HA -0.251 4.089 4.340 0.000 0.000 0.212 210 L C 2.733 179.605 176.870 0.003 0.000 1.075 210 L CA 1.685 56.546 54.840 0.035 0.000 0.752 210 L CB -0.438 41.640 42.059 0.031 0.000 0.891 210 L HN 0.078 nan 8.230 nan 0.000 0.432 211 R N -1.269 119.218 120.500 -0.021 0.000 2.096 211 R HA -0.225 4.116 4.340 0.000 0.000 0.240 211 R C 1.727 177.872 176.300 -0.259 0.000 1.139 211 R CA 2.381 58.408 56.100 -0.122 0.000 0.952 211 R CB -0.680 29.557 30.300 -0.105 0.000 0.854 211 R HN 0.541 nan 8.270 nan 0.000 0.436 212 W N -0.875 120.318 121.300 -0.179 0.000 3.180 212 W HA 0.247 4.907 4.660 0.000 0.000 0.254 212 W C 0.931 177.405 176.519 -0.075 0.000 1.318 212 W CA 0.841 58.098 57.345 -0.148 0.000 1.608 212 W CB 0.346 29.670 29.460 -0.226 0.000 1.124 212 W HN 0.387 nan 8.180 nan 0.000 0.694 213 G N 0.005 108.856 108.800 0.085 0.000 2.134 213 G HA2 -0.247 3.713 3.960 0.000 0.000 0.209 213 G HA3 -0.247 3.713 3.960 0.000 0.000 0.209 213 G C -0.274 174.692 174.900 0.110 0.000 0.993 213 G CA -0.611 44.538 45.100 0.082 0.000 0.669 213 G HN 0.107 nan 8.290 nan 0.000 0.519 214 L N 2.099 123.389 121.223 0.111 0.000 2.296 214 L HA 0.568 4.908 4.340 0.000 0.000 0.286 214 L C 0.847 177.769 176.870 0.086 0.000 1.023 214 L CA -0.413 54.496 54.840 0.115 0.000 0.812 214 L CB 1.811 43.946 42.059 0.126 0.000 1.223 214 L HN 0.325 nan 8.230 nan 0.000 0.421 215 T N -1.465 113.140 114.554 0.085 0.000 2.771 215 T HA 0.346 4.696 4.350 0.000 0.000 0.291 215 T C 0.330 175.066 174.700 0.059 0.000 0.954 215 T CA -0.668 61.470 62.100 0.065 0.000 1.045 215 T CB 1.015 69.919 68.868 0.060 0.000 0.917 215 T HN 0.641 nan 8.240 nan 0.000 0.484 216 T N 1.221 115.806 114.554 0.051 0.000 3.332 216 T HA 0.490 4.840 4.350 0.000 0.000 0.385 216 T C -2.704 172.025 174.700 0.048 0.000 1.695 216 T CA -1.670 60.459 62.100 0.050 0.000 1.397 216 T CB -0.139 68.757 68.868 0.045 0.000 1.100 216 T HN 0.415 nan 8.240 nan 0.000 0.669 217 P HA 0.263 nan 4.420 nan 0.000 0.272 217 P C -0.416 176.913 177.300 0.047 0.000 1.240 217 P CA -0.469 62.656 63.100 0.042 0.000 0.791 217 P CB 0.466 32.188 31.700 0.036 0.000 0.978 218 D N 1.874 122.298 120.400 0.040 0.000 2.441 218 D HA 0.050 4.691 4.640 0.000 0.000 0.243 218 D C 0.714 177.037 176.300 0.039 0.000 1.257 218 D CA 0.783 54.807 54.000 0.041 0.000 1.027 218 D CB -0.324 40.494 40.800 0.030 0.000 1.084 218 D HN 0.387 nan 8.370 nan 0.000 0.514 219 K N 2.187 122.625 120.400 0.065 0.000 3.118 219 K HA -0.028 4.292 4.320 0.000 0.000 0.157 219 K C -0.946 175.754 176.600 0.166 0.000 1.043 219 K CA -0.450 55.885 56.287 0.081 0.000 1.073 219 K CB 0.209 32.746 32.500 0.061 0.000 0.685 219 K HN 0.233 nan 8.250 nan 0.000 0.390 220 K N 0.936 121.434 120.400 0.163 0.000 2.389 220 K HA 0.288 4.608 4.320 0.000 0.000 0.261 220 K C -0.977 175.783 176.600 0.266 0.000 1.014 220 K CA -0.706 55.702 56.287 0.202 0.000 0.920 220 K CB 0.440 33.012 32.500 0.121 0.000 1.149 220 K HN 0.162 nan 8.250 nan 0.000 0.444 221 H N 2.952 122.072 119.070 0.083 0.000 3.026 221 H HA -0.020 4.536 4.556 0.000 0.000 0.289 221 H C 0.036 175.437 175.328 0.122 0.000 1.022 221 H CA -0.458 55.612 56.048 0.036 0.000 1.477 221 H CB 0.766 30.527 29.762 -0.001 0.000 1.510 221 H HN 0.648 nan 8.280 nan 0.000 0.535 222 Q N 2.384 122.274 119.800 0.151 0.000 2.986 222 Q HA 0.034 4.374 4.340 0.000 0.000 0.310 222 Q C 0.795 176.867 176.000 0.120 0.000 1.148 222 Q CA -0.497 55.397 55.803 0.152 0.000 0.373 222 Q CB 0.093 28.875 28.738 0.074 0.000 5.539 222 Q HN 0.303 nan 8.270 nan 0.000 0.325 223 K N 1.954 122.369 120.400 0.025 0.000 3.358 223 K HA -0.028 4.292 4.320 0.000 0.000 0.297 223 K C -0.383 176.105 176.600 -0.188 0.000 1.064 223 K CA 0.360 56.636 56.287 -0.019 0.000 1.144 223 K CB -0.529 31.969 32.500 -0.004 0.000 1.289 223 K HN 0.311 nan 8.250 nan 0.000 0.372 224 E N 1.088 121.015 120.200 -0.454 0.000 2.496 224 E HA 0.103 4.453 4.350 0.000 0.000 0.202 224 E C -2.164 173.899 176.600 -0.896 0.000 1.021 224 E CA -1.463 54.608 56.400 -0.548 0.000 1.015 224 E CB 0.113 29.588 29.700 -0.376 0.000 1.102 224 E HN 0.387 nan 8.360 nan 0.000 0.452 225 P HA 0.031 nan 4.420 nan 0.000 0.268 225 P C -2.354 174.753 177.300 -0.321 0.000 1.205 225 P CA -0.974 61.764 63.100 -0.603 0.000 0.771 225 P CB 0.089 31.793 31.700 0.007 0.000 0.858 226 P HA 0.122 nan 4.420 nan 0.000 0.269 226 P C -0.476 176.724 177.300 -0.167 0.000 1.252 226 P CA 0.048 62.944 63.100 -0.340 0.000 0.780 226 P CB -0.045 31.350 31.700 -0.508 0.000 0.829 227 F N 2.491 122.460 119.950 0.031 0.000 2.506 227 F HA 0.116 4.643 4.527 0.000 0.000 0.351 227 F C 1.323 177.290 175.800 0.278 0.000 1.136 227 F CA 0.041 58.153 58.000 0.187 0.000 1.298 227 F CB 0.280 39.258 39.000 -0.036 0.000 1.145 227 F HN 0.128 nan 8.300 nan 0.000 0.593 228 L N 2.499 124.099 121.223 0.628 0.000 2.272 228 L HA 0.244 4.584 4.340 0.000 0.000 0.289 228 L C -1.288 175.879 176.870 0.494 0.000 1.032 228 L CA -0.454 54.697 54.840 0.518 0.000 0.810 228 L CB 1.170 43.521 42.059 0.487 0.000 1.205 228 L HN 0.758 nan 8.230 nan 0.000 0.422 229 W N 6.861 128.301 121.300 0.232 0.000 3.036 229 W HA 0.338 4.998 4.660 0.000 0.000 0.337 229 W C 0.010 176.640 176.519 0.184 0.000 1.055 229 W CA -0.604 56.853 57.345 0.187 0.000 1.248 229 W CB 1.124 30.712 29.460 0.214 0.000 1.335 229 W HN 0.455 nan 8.180 nan 0.000 0.446 230 M N 4.700 124.097 119.600 -0.337 0.000 2.818 230 M HA -0.216 4.264 4.480 0.000 0.000 0.194 230 M C 1.056 177.114 176.300 -0.404 0.000 0.586 230 M CA 1.970 56.959 55.300 -0.518 0.000 0.664 230 M CB -2.358 29.682 32.600 -0.934 0.000 2.418 230 M HN 1.484 nan 8.290 nan 0.000 0.517 231 G N -1.794 106.879 108.800 -0.211 0.000 2.179 231 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 231 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 231 G C -0.291 174.507 174.900 -0.171 0.000 0.990 231 G CA 0.208 45.190 45.100 -0.198 0.000 0.646 231 G HN 0.532 nan 8.290 nan 0.000 0.517 232 Y N -0.034 120.421 120.300 0.259 0.000 2.753 232 Y HA 0.748 5.298 4.550 0.000 0.000 0.324 232 Y C 0.487 176.584 175.900 0.328 0.000 1.147 232 Y CA -1.352 56.936 58.100 0.313 0.000 1.173 232 Y CB 0.999 39.639 38.460 0.300 0.000 1.361 232 Y HN 0.016 nan 8.280 nan 0.000 0.545 233 E N 1.602 122.139 120.200 0.562 0.000 2.235 233 E HA 0.331 4.681 4.350 0.000 0.000 0.252 233 E C -1.452 175.375 176.600 0.380 0.000 0.886 233 E CA -0.324 56.301 56.400 0.375 0.000 0.767 233 E CB 1.266 31.147 29.700 0.301 0.000 1.205 233 E HN 0.439 nan 8.360 nan 0.000 0.421 234 L N 4.538 125.968 121.223 0.346 0.000 2.356 234 L HA 0.230 4.570 4.340 0.000 0.000 0.282 234 L C 0.110 177.158 176.870 0.297 0.000 1.132 234 L CA -0.215 54.866 54.840 0.401 0.000 0.923 234 L CB -0.682 41.577 42.059 0.333 0.000 1.278 234 L HN 0.417 nan 8.230 nan 0.000 0.436 235 H N 3.179 122.499 119.070 0.416 0.000 2.546 235 H HA 0.149 4.705 4.556 0.000 0.000 0.365 235 H C -1.392 174.143 175.328 0.346 0.000 1.220 235 H CA -1.294 54.932 56.048 0.297 0.000 1.386 235 H CB 0.380 30.236 29.762 0.156 0.000 1.510 235 H HN 0.233 nan 8.280 nan 0.000 0.591 236 P HA -0.184 nan 4.420 nan 0.000 0.216 236 P C 0.300 177.808 177.300 0.346 0.000 1.154 236 P CA 1.703 64.970 63.100 0.278 0.000 0.865 236 P CB 0.329 32.142 31.700 0.188 0.000 0.789 237 D N -1.983 118.600 120.400 0.304 0.000 2.503 237 D HA 0.110 4.750 4.640 0.000 0.000 0.218 237 D C 0.593 176.910 176.300 0.028 0.000 1.183 237 D CA 0.297 54.441 54.000 0.240 0.000 0.827 237 D CB 0.698 41.557 40.800 0.099 0.000 1.034 237 D HN 0.377 nan 8.370 nan 0.000 0.510 238 K N -0.505 119.903 120.400 0.013 0.000 2.615 238 K HA 0.414 4.734 4.320 0.000 0.000 0.291 238 K C -1.138 175.482 176.600 0.034 0.000 1.017 238 K CA -1.085 55.004 56.287 -0.330 0.000 0.882 238 K CB 1.655 33.954 32.500 -0.335 0.000 1.522 238 K HN -0.063 nan 8.250 nan 0.000 0.412 239 W N -0.094 121.145 121.300 -0.102 0.000 3.505 239 W HA 0.800 5.460 4.660 0.000 0.000 0.338 239 W C -1.214 175.397 176.519 0.153 0.000 1.159 239 W CA -0.832 56.623 57.345 0.183 0.000 0.981 239 W CB 0.946 30.527 29.460 0.203 0.000 1.575 239 W HN 0.894 nan 8.180 nan 0.000 0.608 240 T N -0.499 114.475 114.554 0.700 0.000 2.669 240 T HA 0.332 4.682 4.350 0.000 0.000 0.305 240 T C -1.300 173.859 174.700 0.766 0.000 1.838 240 T CA -0.135 62.199 62.100 0.389 0.000 0.978 240 T CB 0.587 69.565 68.868 0.183 0.000 1.851 240 T HN 1.012 nan 8.240 nan 0.000 0.503 241 V N 0.866 121.119 119.914 0.565 0.000 2.997 241 V HA 0.710 4.830 4.120 0.000 0.000 0.311 241 V C 0.475 176.783 176.094 0.357 0.000 1.066 241 V CA -0.607 61.995 62.300 0.502 0.000 1.039 241 V CB 0.878 32.812 31.823 0.186 0.000 1.081 241 V HN 1.029 nan 8.190 nan 0.000 0.467 242 Q N 0.834 120.815 119.800 0.302 0.000 2.308 242 Q HA 0.388 4.728 4.340 0.000 0.000 0.207 242 Q C -2.337 173.791 176.000 0.214 0.000 1.035 242 Q CA -1.649 54.299 55.803 0.242 0.000 1.008 242 Q CB -0.122 28.737 28.738 0.201 0.000 1.168 242 Q HN 0.625 nan 8.270 nan 0.000 0.565 243 P HA -0.112 nan 4.420 nan 0.000 0.259 243 P C -0.907 176.477 177.300 0.140 0.000 1.163 243 P CA 1.058 64.237 63.100 0.132 0.000 0.760 243 P CB 0.185 31.942 31.700 0.095 0.000 0.762 244 I N 3.872 124.511 120.570 0.114 0.000 2.905 244 I HA 0.151 4.321 4.170 0.000 0.000 0.297 244 I C -0.670 175.480 176.117 0.055 0.000 1.358 244 I CA -0.872 60.494 61.300 0.110 0.000 0.975 244 I CB 0.517 38.573 38.000 0.093 0.000 1.857 244 I HN -0.092 nan 8.210 nan 0.000 0.612 245 V N 5.422 125.370 119.914 0.057 0.000 2.599 245 V HA 0.017 4.137 4.120 0.000 0.000 0.300 245 V C 0.334 176.453 176.094 0.043 0.000 1.034 245 V CA 0.157 62.482 62.300 0.041 0.000 1.115 245 V CB 0.960 32.803 31.823 0.034 0.000 0.934 245 V HN 0.401 nan 8.190 nan 0.000 0.485 246 L N 7.941 129.191 121.223 0.045 0.000 2.344 246 L HA 0.566 4.906 4.340 0.000 0.000 0.272 246 L C -1.870 175.045 176.870 0.075 0.000 1.035 246 L CA -1.951 52.931 54.840 0.070 0.000 0.807 246 L CB 1.374 43.479 42.059 0.078 0.000 1.237 246 L HN 0.492 nan 8.230 nan 0.000 0.442 247 P HA 0.094 nan 4.420 nan 0.000 0.279 247 P C -0.727 176.615 177.300 0.070 0.000 1.318 247 P CA -0.309 62.808 63.100 0.029 0.000 0.819 247 P CB 0.369 32.042 31.700 -0.045 0.000 0.927 248 E N 4.515 124.742 120.200 0.044 0.000 1.865 248 E HA 0.082 4.432 4.350 0.000 0.000 0.269 248 E C 0.167 176.781 176.600 0.024 0.000 1.177 248 E CA -0.353 56.099 56.400 0.086 0.000 0.932 248 E CB 0.195 29.930 29.700 0.060 0.000 1.066 248 E HN 0.426 nan 8.360 nan 0.000 0.405 249 K N 1.762 122.190 120.400 0.048 0.000 2.126 249 K HA 0.417 4.737 4.320 0.000 0.000 0.245 249 K C -0.509 176.172 176.600 0.135 0.000 1.068 249 K CA -0.528 55.702 56.287 -0.096 0.000 0.877 249 K CB 1.062 33.244 32.500 -0.529 0.000 1.406 249 K HN 0.087 nan 8.250 nan 0.000 0.490 250 D N -0.469 119.931 120.400 0.001 0.000 2.932 250 D HA -0.019 4.622 4.640 0.000 0.000 0.294 250 D C -0.313 176.093 176.300 0.176 0.000 1.119 250 D CA -0.194 53.891 54.000 0.142 0.000 0.980 250 D CB 0.271 41.107 40.800 0.060 0.000 1.361 250 D HN 0.441 nan 8.370 nan 0.000 0.466 251 S N 0.179 115.874 115.700 -0.009 0.000 2.415 251 S HA 0.406 4.876 4.470 0.000 0.000 0.313 251 S C -1.033 173.522 174.600 -0.076 0.000 1.067 251 S CA -0.871 57.343 58.200 0.023 0.000 1.099 251 S CB -0.225 62.963 63.200 -0.019 0.000 0.991 251 S HN 0.152 nan 8.310 nan 0.000 0.491 252 W N 2.479 123.778 121.300 -0.002 0.000 2.365 252 W HA 0.531 5.192 4.660 0.000 0.000 0.316 252 W C 0.990 177.508 176.519 -0.002 0.000 1.164 252 W CA -0.345 56.999 57.345 -0.002 0.000 1.204 252 W CB 1.364 30.823 29.460 -0.001 0.000 1.213 252 W HN 0.732 nan 8.180 nan 0.000 0.539 253 T N -1.469 113.175 114.554 0.150 0.000 2.942 253 T HA 0.354 4.704 4.350 0.000 0.000 0.289 253 T C 0.614 175.389 174.700 0.125 0.000 1.044 253 T CA -0.823 61.334 62.100 0.095 0.000 1.023 253 T CB 1.354 70.233 68.868 0.018 0.000 1.123 253 T HN 0.169 nan 8.240 nan 0.000 0.512 254 V N 1.890 121.855 119.914 0.084 0.000 2.392 254 V HA -0.178 3.942 4.120 0.000 0.000 0.249 254 V C 2.761 178.899 176.094 0.075 0.000 1.059 254 V CA 2.354 64.701 62.300 0.078 0.000 1.051 254 V CB -1.379 30.473 31.823 0.049 0.000 0.658 254 V HN 1.009 nan 8.190 nan 0.000 0.455 255 N N 0.018 118.749 118.700 0.050 0.000 2.058 255 N HA -0.226 4.514 4.740 0.000 0.000 0.191 255 N C 1.613 177.157 175.510 0.055 0.000 1.037 255 N CA 1.638 54.708 53.050 0.034 0.000 0.848 255 N CB -0.067 38.422 38.487 0.003 0.000 1.021 255 N HN 0.486 nan 8.380 nan 0.000 0.422 256 D N 1.294 121.730 120.400 0.060 0.000 2.108 256 D HA -0.182 4.458 4.640 0.000 0.000 0.190 256 D C 2.128 178.592 176.300 0.273 0.000 0.995 256 D CA 1.036 55.089 54.000 0.088 0.000 0.834 256 D CB -0.385 40.391 40.800 -0.039 0.000 0.967 256 D HN 0.334 nan 8.370 nan 0.000 0.446 257 I N 1.147 121.926 120.570 0.348 0.000 2.236 257 I HA -0.273 3.897 4.170 0.000 0.000 0.249 257 I C 2.779 178.987 176.117 0.152 0.000 1.102 257 I CA 0.690 62.146 61.300 0.260 0.000 1.365 257 I CB -1.410 36.686 38.000 0.160 0.000 1.051 257 I HN 0.146 nan 8.210 nan 0.000 0.420 258 C N 0.917 120.286 119.300 0.115 0.000 2.453 258 C HA -0.126 4.334 4.460 0.000 0.000 0.277 258 C C 2.731 177.763 174.990 0.070 0.000 1.262 258 C CA 0.668 59.730 59.018 0.074 0.000 1.718 258 C CB -0.718 27.052 27.740 0.051 0.000 2.031 258 C HN 0.452 nan 8.230 nan 0.000 0.480 259 K N -0.042 120.401 120.400 0.072 0.000 2.439 259 K HA -0.068 4.252 4.320 0.000 0.000 0.197 259 K C 1.523 178.176 176.600 0.087 0.000 1.041 259 K CA 0.581 56.901 56.287 0.055 0.000 0.970 259 K CB -0.095 32.423 32.500 0.030 0.000 0.773 259 K HN 0.339 nan 8.250 nan 0.000 0.479 260 L N 0.166 121.473 121.223 0.140 0.000 2.051 260 L HA -0.107 4.234 4.340 0.000 0.000 0.202 260 L C 2.029 178.959 176.870 0.099 0.000 1.097 260 L CA 1.167 56.103 54.840 0.160 0.000 0.762 260 L CB -0.495 41.710 42.059 0.242 0.000 0.913 260 L HN -0.179 nan 8.230 nan 0.000 0.447 261 V N 0.449 120.412 119.914 0.081 0.000 2.313 261 V HA -0.359 3.761 4.120 0.000 0.000 0.253 261 V C 2.494 178.630 176.094 0.070 0.000 1.070 261 V CA 2.079 64.415 62.300 0.060 0.000 1.057 261 V CB -1.960 29.894 31.823 0.051 0.000 0.653 261 V HN 0.680 nan 8.190 nan 0.000 0.450 262 G N -0.838 108.003 108.800 0.068 0.000 2.480 262 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 262 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 262 G C 1.640 176.595 174.900 0.091 0.000 1.200 262 G CA 1.075 46.214 45.100 0.064 0.000 0.782 262 G HN 0.474 nan 8.290 nan 0.000 0.554 263 K N -0.653 119.797 120.400 0.083 0.000 2.074 263 K HA -0.054 4.266 4.320 0.000 0.000 0.209 263 K C 2.525 179.217 176.600 0.154 0.000 1.048 263 K CA 0.956 57.313 56.287 0.117 0.000 0.926 263 K CB -0.244 32.309 32.500 0.088 0.000 0.713 263 K HN 0.213 nan 8.250 nan 0.000 0.444 264 L N 1.298 122.581 121.223 0.100 0.000 2.056 264 L HA -0.187 4.153 4.340 0.000 0.000 0.207 264 L C 1.874 178.807 176.870 0.104 0.000 1.078 264 L CA 1.373 56.254 54.840 0.068 0.000 0.749 264 L CB -0.475 41.608 42.059 0.039 0.000 0.901 264 L HN 0.216 nan 8.230 nan 0.000 0.433 265 N N -0.931 117.847 118.700 0.130 0.000 2.137 265 N HA -0.300 4.441 4.740 0.000 0.000 0.190 265 N C 1.635 177.289 175.510 0.240 0.000 1.017 265 N CA 1.583 54.726 53.050 0.155 0.000 0.859 265 N CB -0.393 38.177 38.487 0.140 0.000 1.002 265 N HN 0.591 nan 8.380 nan 0.000 0.428 266 W N 1.729 123.052 121.300 0.038 0.000 2.402 266 W HA -0.124 4.536 4.660 0.000 0.000 0.286 266 W C 1.927 178.502 176.519 0.093 0.000 1.221 266 W CA 1.173 58.551 57.345 0.055 0.000 1.257 266 W CB 0.045 29.517 29.460 0.020 0.000 1.120 266 W HN 0.030 nan 8.180 nan 0.000 0.551 267 A N 1.114 123.980 122.820 0.077 0.000 1.872 267 A HA -0.217 4.103 4.320 0.000 0.000 0.214 267 A C 1.907 179.495 177.584 0.007 0.000 1.187 267 A CA 2.149 54.127 52.037 -0.097 0.000 0.614 267 A CB -1.365 17.517 19.000 -0.197 0.000 0.826 267 A HN 0.334 nan 8.150 nan 0.000 0.442 268 S N 0.913 116.640 115.700 0.046 0.000 2.476 268 S HA -0.359 4.111 4.470 0.000 0.000 0.260 268 S C 1.723 176.349 174.600 0.043 0.000 1.009 268 S CA 1.755 59.987 58.200 0.053 0.000 0.980 268 S CB -0.795 62.447 63.200 0.070 0.000 0.751 268 S HN 0.907 nan 8.310 nan 0.000 0.511 269 Q N -0.455 119.388 119.800 0.072 0.000 2.398 269 Q HA 0.248 4.588 4.340 0.000 0.000 0.204 269 Q C 1.672 177.766 176.000 0.157 0.000 0.932 269 Q CA 0.615 56.488 55.803 0.117 0.000 0.916 269 Q CB -0.064 28.788 28.738 0.189 0.000 1.024 269 Q HN 0.567 nan 8.270 nan 0.000 0.504 270 I N -1.154 119.501 120.570 0.141 0.000 4.399 270 I HA 0.180 4.350 4.170 0.000 0.000 0.301 270 I C -0.481 175.665 176.117 0.049 0.000 1.198 270 I CA -0.645 60.703 61.300 0.081 0.000 1.315 270 I CB 0.839 38.865 38.000 0.044 0.000 1.452 270 I HN 0.038 nan 8.210 nan 0.000 0.457 271 Y N 3.916 124.169 120.300 -0.079 0.000 2.539 271 Y HA 0.303 4.853 4.550 0.000 0.000 0.352 271 Y C -1.930 173.927 175.900 -0.072 0.000 1.004 271 Y CA -2.441 55.613 58.100 -0.078 0.000 1.278 271 Y CB -0.199 38.230 38.460 -0.052 0.000 1.136 271 Y HN 0.075 nan 8.280 nan 0.000 0.528 272 P HA -0.065 nan 4.420 nan 0.000 0.266 272 P C 0.569 177.873 177.300 0.008 0.000 1.193 272 P CA 0.857 63.944 63.100 -0.021 0.000 0.770 272 P CB 0.560 32.224 31.700 -0.060 0.000 0.836 273 G N 2.086 110.881 108.800 -0.007 0.000 2.323 273 G HA2 -0.223 3.737 3.960 0.000 0.000 0.292 273 G HA3 -0.223 3.737 3.960 0.000 0.000 0.292 273 G C 0.179 175.089 174.900 0.016 0.000 1.040 273 G CA -0.433 44.670 45.100 0.005 0.000 0.942 273 G HN 0.397 nan 8.290 nan 0.000 0.506 274 I N -0.802 119.782 120.570 0.024 0.000 2.834 274 I HA 0.556 4.726 4.170 0.000 0.000 0.305 274 I C 0.754 176.887 176.117 0.026 0.000 1.008 274 I CA 0.158 61.472 61.300 0.023 0.000 1.273 274 I CB 1.444 39.459 38.000 0.025 0.000 1.432 274 I HN 0.222 nan 8.210 nan 0.000 0.557 275 K N 1.688 122.099 120.400 0.019 0.000 2.562 275 K HA 0.435 4.756 4.320 0.000 0.000 0.267 275 K C -0.373 176.235 176.600 0.014 0.000 0.938 275 K CA -0.501 55.799 56.287 0.022 0.000 0.840 275 K CB 2.556 35.059 32.500 0.005 0.000 1.390 275 K HN 0.361 nan 8.250 nan 0.000 0.428 276 V N -2.065 117.863 119.914 0.022 0.000 3.432 276 V HA 0.170 4.290 4.120 0.000 0.000 0.290 276 V C 1.562 177.662 176.094 0.009 0.000 1.591 276 V CA -0.134 62.173 62.300 0.012 0.000 1.069 276 V CB 0.544 32.384 31.823 0.028 0.000 0.892 276 V HN 0.693 nan 8.190 nan 0.000 0.436 277 R N 1.607 122.117 120.500 0.016 0.000 2.159 277 R HA -0.236 4.104 4.340 0.000 0.000 0.249 277 R C 2.279 178.576 176.300 -0.004 0.000 1.136 277 R CA 2.873 58.980 56.100 0.012 0.000 0.951 277 R CB -0.531 29.773 30.300 0.006 0.000 0.876 277 R HN 0.595 nan 8.270 nan 0.000 0.440 278 Q N -0.137 119.651 119.800 -0.019 0.000 2.046 278 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 278 Q C 2.355 178.331 176.000 -0.041 0.000 0.975 278 Q CA 1.550 57.334 55.803 -0.032 0.000 0.836 278 Q CB -0.374 28.337 28.738 -0.044 0.000 0.896 278 Q HN 0.427 nan 8.270 nan 0.000 0.428 279 L N 0.939 122.133 121.223 -0.049 0.000 2.017 279 L HA -0.175 4.165 4.340 0.000 0.000 0.208 279 L C 2.362 179.213 176.870 -0.031 0.000 1.073 279 L CA 1.693 56.494 54.840 -0.065 0.000 0.745 279 L CB -0.454 41.557 42.059 -0.079 0.000 0.894 279 L HN 0.270 nan 8.230 nan 0.000 0.432 280 S N -1.295 114.400 115.700 -0.008 0.000 2.515 280 S HA -0.178 4.292 4.470 0.000 0.000 0.231 280 S C 1.815 176.421 174.600 0.009 0.000 0.987 280 S CA 0.609 58.815 58.200 0.010 0.000 0.936 280 S CB -0.192 63.022 63.200 0.025 0.000 0.766 280 S HN 0.336 nan 8.310 nan 0.000 0.528 281 K N 0.538 120.938 120.400 -0.000 0.000 2.296 281 K HA 0.178 4.498 4.320 0.000 0.000 0.200 281 K C 1.481 178.080 176.600 -0.001 0.000 1.048 281 K CA 0.339 56.627 56.287 0.001 0.000 0.966 281 K CB -0.217 32.279 32.500 -0.005 0.000 0.754 281 K HN 0.342 nan 8.250 nan 0.000 0.466 282 L N 1.316 122.534 121.223 -0.008 0.000 2.700 282 L HA 0.011 4.352 4.340 0.000 0.000 0.240 282 L C 0.349 177.225 176.870 0.010 0.000 1.162 282 L CA 0.940 55.775 54.840 -0.007 0.000 0.874 282 L CB 0.139 42.183 42.059 -0.025 0.000 1.001 282 L HN 0.121 nan 8.230 nan 0.000 0.447 283 L N -1.221 120.010 121.223 0.014 0.000 3.083 283 L HA 0.281 4.621 4.340 0.000 0.000 0.286 283 L C 1.221 178.103 176.870 0.020 0.000 1.307 283 L CA -0.096 54.757 54.840 0.022 0.000 0.897 283 L CB 0.072 42.148 42.059 0.029 0.000 1.306 283 L HN 0.061 nan 8.230 nan 0.000 0.569 284 R N 0.116 120.626 120.500 0.016 0.000 2.206 284 R HA 0.160 4.500 4.340 0.000 0.000 0.198 284 R C 1.287 177.596 176.300 0.015 0.000 0.986 284 R CA 0.320 56.429 56.100 0.015 0.000 1.029 284 R CB 0.413 30.720 30.300 0.012 0.000 0.966 284 R HN 0.331 nan 8.270 nan 0.000 0.487 285 G N 2.719 111.528 108.800 0.015 0.000 2.716 285 G HA2 0.033 3.993 3.960 0.000 0.000 0.296 285 G HA3 0.033 3.993 3.960 0.000 0.000 0.296 285 G C 0.086 174.996 174.900 0.017 0.000 0.811 285 G CA -0.365 44.744 45.100 0.015 0.000 1.758 285 G HN 0.138 nan 8.290 nan 0.000 0.512 286 T N 0.782 115.346 114.554 0.016 0.000 2.738 286 T HA 0.276 4.626 4.350 0.000 0.000 0.277 286 T C 0.170 174.879 174.700 0.015 0.000 0.981 286 T CA 0.057 62.166 62.100 0.016 0.000 1.211 286 T CB 1.054 69.931 68.868 0.014 0.000 0.932 286 T HN 0.359 nan 8.240 nan 0.000 0.522 287 K N 1.023 121.433 120.400 0.016 0.000 2.373 287 K HA 0.690 5.010 4.320 0.000 0.000 0.274 287 K C -0.426 176.183 176.600 0.014 0.000 1.024 287 K CA -0.946 55.350 56.287 0.015 0.000 0.867 287 K CB 1.614 34.124 32.500 0.017 0.000 1.524 287 K HN 0.650 nan 8.250 nan 0.000 0.406 288 A N 1.158 123.986 122.820 0.012 0.000 2.520 288 A HA 0.154 4.474 4.320 0.000 0.000 0.245 288 A C 0.800 178.392 177.584 0.012 0.000 1.072 288 A CA 0.056 52.098 52.037 0.009 0.000 0.761 288 A CB -0.223 18.780 19.000 0.005 0.000 1.004 288 A HN 0.460 nan 8.150 nan 0.000 0.499 289 L N 2.657 123.885 121.223 0.009 0.000 2.700 289 L HA -0.001 4.339 4.340 0.000 0.000 0.240 289 L C 1.755 178.629 176.870 0.006 0.000 1.162 289 L CA 1.894 56.741 54.840 0.012 0.000 0.874 289 L CB -0.692 41.371 42.059 0.007 0.000 1.001 289 L HN 0.852 nan 8.230 nan 0.000 0.447 290 T N -3.693 110.863 114.554 0.004 0.000 2.969 290 T HA 0.052 4.402 4.350 0.000 0.000 0.250 290 T C 0.785 175.488 174.700 0.005 0.000 1.021 290 T CA -0.396 61.703 62.100 -0.003 0.000 1.003 290 T CB 0.192 69.055 68.868 -0.009 0.000 1.040 290 T HN 0.184 nan 8.240 nan 0.000 0.492 291 E N 2.580 122.787 120.200 0.012 0.000 2.406 291 E HA 0.122 4.472 4.350 0.000 0.000 0.258 291 E C -0.647 175.972 176.600 0.031 0.000 1.043 291 E CA -0.200 56.211 56.400 0.018 0.000 0.929 291 E CB 0.412 30.124 29.700 0.019 0.000 0.969 291 E HN 0.031 nan 8.360 nan 0.000 0.462 292 V N 7.153 127.086 119.914 0.031 0.000 2.425 292 V HA -0.029 4.091 4.120 0.000 0.000 0.276 292 V C 0.498 176.628 176.094 0.060 0.000 1.017 292 V CA 0.414 62.743 62.300 0.049 0.000 1.062 292 V CB -0.018 31.828 31.823 0.040 0.000 0.997 292 V HN 0.560 nan 8.190 nan 0.000 0.476 293 I N 9.026 129.647 120.570 0.085 0.000 2.577 293 I HA 0.564 4.734 4.170 0.000 0.000 0.300 293 I C -2.030 174.138 176.117 0.084 0.000 0.990 293 I CA -1.992 59.352 61.300 0.074 0.000 1.283 293 I CB 2.057 40.101 38.000 0.075 0.000 1.411 293 I HN 0.454 nan 8.210 nan 0.000 0.515 294 P HA 0.204 nan 4.420 nan 0.000 0.297 294 P C -1.007 176.297 177.300 0.008 0.000 1.342 294 P CA -0.502 62.621 63.100 0.039 0.000 0.801 294 P CB 1.208 32.923 31.700 0.025 0.000 0.920 295 L N 4.212 125.429 121.223 -0.009 0.000 2.499 295 L HA 0.188 4.528 4.340 0.000 0.000 0.273 295 L C 1.270 178.099 176.870 -0.068 0.000 1.195 295 L CA 1.095 55.880 54.840 -0.092 0.000 0.882 295 L CB 0.137 42.095 42.059 -0.168 0.000 1.133 295 L HN 0.505 nan 8.230 nan 0.000 0.483 296 T N -0.469 114.037 114.554 -0.079 0.000 2.895 296 T HA 0.309 4.659 4.350 0.000 0.000 0.283 296 T C 0.868 175.530 174.700 -0.065 0.000 1.014 296 T CA -0.663 61.403 62.100 -0.056 0.000 1.037 296 T CB 1.259 70.100 68.868 -0.045 0.000 1.006 296 T HN 0.702 nan 8.240 nan 0.000 0.468 297 E N 0.862 121.033 120.200 -0.047 0.000 2.035 297 E HA -0.285 4.066 4.350 0.000 0.000 0.204 297 E C 1.764 178.333 176.600 -0.052 0.000 1.025 297 E CA 1.680 58.053 56.400 -0.046 0.000 0.835 297 E CB -0.114 29.567 29.700 -0.032 0.000 0.764 297 E HN 0.786 nan 8.360 nan 0.000 0.457 298 E N -0.513 119.660 120.200 -0.045 0.000 2.245 298 E HA -0.300 4.050 4.350 0.000 0.000 0.217 298 E C 1.662 178.229 176.600 -0.056 0.000 1.069 298 E CA 1.776 58.149 56.400 -0.045 0.000 0.877 298 E CB -0.232 29.445 29.700 -0.039 0.000 0.757 298 E HN 0.416 nan 8.360 nan 0.000 0.464 299 A N 0.041 122.819 122.820 -0.071 0.000 2.035 299 A HA 0.004 4.324 4.320 0.000 0.000 0.208 299 A C 1.849 179.362 177.584 -0.119 0.000 1.206 299 A CA 0.154 52.136 52.037 -0.092 0.000 0.773 299 A CB 0.064 19.001 19.000 -0.105 0.000 0.878 299 A HN 0.030 nan 8.150 nan 0.000 0.469 300 E N 0.345 120.474 120.200 -0.119 0.000 2.187 300 E HA -0.210 4.140 4.350 0.000 0.000 0.199 300 E C 1.795 178.336 176.600 -0.098 0.000 1.004 300 E CA 0.980 57.304 56.400 -0.126 0.000 0.813 300 E CB -0.234 29.411 29.700 -0.091 0.000 0.736 300 E HN 0.441 nan 8.360 nan 0.000 0.468 301 L N 0.692 121.870 121.223 -0.074 0.000 1.993 301 L HA -0.133 4.207 4.340 0.000 0.000 0.206 301 L C 2.508 179.342 176.870 -0.060 0.000 1.074 301 L CA 1.370 56.176 54.840 -0.057 0.000 0.746 301 L CB -1.440 40.591 42.059 -0.046 0.000 0.896 301 L HN 0.212 nan 8.230 nan 0.000 0.435 302 E N 0.115 120.276 120.200 -0.064 0.000 2.197 302 E HA -0.301 4.049 4.350 0.000 0.000 0.205 302 E C 2.147 178.706 176.600 -0.069 0.000 1.029 302 E CA 1.841 58.205 56.400 -0.060 0.000 0.828 302 E CB -0.006 29.657 29.700 -0.063 0.000 0.737 302 E HN 0.251 nan 8.360 nan 0.000 0.464 303 L N 0.741 121.904 121.223 -0.101 0.000 1.938 303 L HA -0.058 4.282 4.340 0.000 0.000 0.212 303 L C 2.439 179.271 176.870 -0.064 0.000 1.085 303 L CA 2.566 57.340 54.840 -0.111 0.000 0.760 303 L CB -1.230 40.717 42.059 -0.187 0.000 0.888 303 L HN 0.083 nan 8.230 nan 0.000 0.433 304 A N -0.936 121.849 122.820 -0.058 0.000 1.997 304 A HA -0.327 3.993 4.320 0.000 0.000 0.221 304 A C 2.223 179.794 177.584 -0.021 0.000 1.172 304 A CA 2.180 54.199 52.037 -0.030 0.000 0.645 304 A CB -0.930 18.054 19.000 -0.027 0.000 0.813 304 A HN 0.712 nan 8.150 nan 0.000 0.454 305 E N -0.231 119.952 120.200 -0.028 0.000 2.005 305 E HA -0.201 4.149 4.350 0.000 0.000 0.198 305 E C 1.927 178.520 176.600 -0.012 0.000 1.010 305 E CA 1.359 57.747 56.400 -0.020 0.000 0.825 305 E CB -0.151 29.534 29.700 -0.026 0.000 0.769 305 E HN 0.627 nan 8.360 nan 0.000 0.456 306 N N 0.451 119.140 118.700 -0.017 0.000 2.149 306 N HA -0.196 4.544 4.740 0.000 0.000 0.188 306 N C 1.846 177.350 175.510 -0.011 0.000 1.019 306 N CA 0.849 53.892 53.050 -0.012 0.000 0.857 306 N CB -0.332 38.143 38.487 -0.020 0.000 0.997 306 N HN 0.125 nan 8.380 nan 0.000 0.426 307 R N 1.242 121.736 120.500 -0.011 0.000 2.159 307 R HA -0.099 4.241 4.340 0.000 0.000 0.237 307 R C 1.613 177.920 176.300 0.010 0.000 1.131 307 R CA 1.082 57.181 56.100 -0.001 0.000 0.982 307 R CB 0.195 30.500 30.300 0.007 0.000 0.868 307 R HN 0.256 nan 8.270 nan 0.000 0.453 308 E N 0.436 120.643 120.200 0.012 0.000 2.033 308 E HA -0.141 4.209 4.350 0.000 0.000 0.189 308 E C 2.069 178.695 176.600 0.043 0.000 0.979 308 E CA 1.250 57.663 56.400 0.022 0.000 0.802 308 E CB -0.173 29.534 29.700 0.012 0.000 0.763 308 E HN 0.408 nan 8.360 nan 0.000 0.449 309 I N 1.415 122.013 120.570 0.047 0.000 2.229 309 I HA -0.315 3.856 4.170 0.000 0.000 0.250 309 I C 2.394 178.630 176.117 0.198 0.000 1.096 309 I CA 1.243 62.600 61.300 0.096 0.000 1.358 309 I CB -0.639 37.413 38.000 0.086 0.000 1.047 309 I HN 0.047 nan 8.210 nan 0.000 0.422 310 L N 0.478 121.764 121.223 0.105 0.000 2.465 310 L HA -0.083 4.257 4.340 0.000 0.000 0.224 310 L C 2.499 179.479 176.870 0.184 0.000 1.145 310 L CA 0.609 55.500 54.840 0.085 0.000 0.834 310 L CB -0.538 41.438 42.059 -0.137 0.000 0.944 310 L HN 0.231 nan 8.230 nan 0.000 0.451 311 K N 0.810 121.282 120.400 0.120 0.000 2.062 311 K HA -0.028 4.292 4.320 0.000 0.000 0.205 311 K C 0.455 177.113 176.600 0.097 0.000 1.051 311 K CA 0.634 56.975 56.287 0.089 0.000 0.941 311 K CB -0.180 32.351 32.500 0.051 0.000 0.719 311 K HN 0.433 nan 8.250 nan 0.000 0.440 312 E N 3.212 123.468 120.200 0.093 0.000 2.366 312 E HA 0.037 4.387 4.350 0.000 0.000 0.266 312 E C -2.233 174.375 176.600 0.013 0.000 1.015 312 E CA -1.538 54.880 56.400 0.029 0.000 0.906 312 E CB 0.356 30.050 29.700 -0.010 0.000 0.979 312 E HN 0.133 nan 8.360 nan 0.000 0.443 313 P HA 0.132 nan 4.420 nan 0.000 0.277 313 P C -0.745 176.417 177.300 -0.230 0.000 1.240 313 P CA -0.230 62.829 63.100 -0.068 0.000 0.798 313 P CB 1.186 32.872 31.700 -0.023 0.000 0.979 314 V N 1.311 120.993 119.914 -0.387 0.000 3.159 314 V HA 0.575 4.695 4.120 0.000 0.000 0.308 314 V C -0.146 175.726 176.094 -0.370 0.000 1.190 314 V CA -0.719 61.286 62.300 -0.492 0.000 1.037 314 V CB 1.952 33.270 31.823 -0.841 0.000 1.060 314 V HN 0.924 nan 8.190 nan 0.000 0.437 315 H N -0.153 118.644 119.070 -0.455 0.000 2.966 315 H HA 0.852 5.408 4.556 0.000 0.000 0.330 315 H C -0.693 174.206 175.328 -0.715 0.000 1.292 315 H CA -0.388 55.326 56.048 -0.557 0.000 1.127 315 H CB 1.982 31.485 29.762 -0.432 0.000 1.863 315 H HN 1.016 nan 8.280 nan 0.000 0.543 316 G N -0.018 108.179 108.800 -1.005 0.000 2.605 316 G HA2 0.499 4.459 3.960 0.000 0.000 0.296 316 G HA3 0.499 4.459 3.960 0.000 0.000 0.296 316 G C -1.165 173.293 174.900 -0.737 0.000 1.304 316 G CA -0.258 44.248 45.100 -0.990 0.000 0.941 316 G HN 0.542 nan 8.290 nan 0.000 0.475 317 V N -0.552 119.179 119.914 -0.305 0.000 3.369 317 V HA 0.804 4.924 4.120 0.000 0.000 0.301 317 V C -0.684 175.355 176.094 -0.092 0.000 1.184 317 V CA -0.804 61.336 62.300 -0.266 0.000 1.013 317 V CB 1.597 33.363 31.823 -0.095 0.000 1.230 317 V HN 0.603 nan 8.190 nan 0.000 0.464 318 Y N -0.294 120.196 120.300 0.317 0.000 2.654 318 Y HA 0.477 5.028 4.550 0.000 0.000 0.328 318 Y C -0.460 175.629 175.900 0.315 0.000 1.174 318 Y CA -0.824 57.486 58.100 0.349 0.000 1.293 318 Y CB 0.459 39.069 38.460 0.249 0.000 1.464 318 Y HN 0.591 nan 8.280 nan 0.000 0.559 319 Y N 1.267 121.805 120.300 0.396 0.000 2.308 319 Y HA 0.314 4.864 4.550 0.000 0.000 0.329 319 Y C -0.581 175.411 175.900 0.152 0.000 1.111 319 Y CA -0.744 57.496 58.100 0.232 0.000 1.179 319 Y CB 0.827 39.508 38.460 0.369 0.000 1.201 319 Y HN 0.504 nan 8.280 nan 0.000 0.483 320 D N 8.056 128.107 120.400 -0.582 0.000 2.440 320 D HA 0.243 4.883 4.640 0.000 0.000 0.239 320 D C -2.175 173.572 176.300 -0.921 0.000 1.084 320 D CA -2.349 51.367 54.000 -0.473 0.000 0.843 320 D CB 2.281 42.922 40.800 -0.266 0.000 1.097 320 D HN 0.373 nan 8.370 nan 0.000 0.531 321 P HA -0.089 nan 4.420 nan 0.000 0.230 321 P C 1.112 178.322 177.300 -0.149 0.000 1.158 321 P CA 0.437 63.412 63.100 -0.209 0.000 0.769 321 P CB 0.621 32.404 31.700 0.138 0.000 0.807 322 S N -0.682 114.914 115.700 -0.175 0.000 2.387 322 S HA 0.035 4.505 4.470 0.000 0.000 0.221 322 S C 1.024 175.547 174.600 -0.128 0.000 1.041 322 S CA 0.310 58.445 58.200 -0.108 0.000 0.959 322 S CB -0.329 62.825 63.200 -0.077 0.000 0.843 322 S HN 0.071 nan 8.310 nan 0.000 0.488 323 K N 1.954 122.243 120.400 -0.186 0.000 2.202 323 K HA 0.246 4.567 4.320 0.000 0.000 0.264 323 K C -0.576 175.908 176.600 -0.193 0.000 1.010 323 K CA -0.369 55.817 56.287 -0.167 0.000 0.940 323 K CB 0.440 32.840 32.500 -0.166 0.000 0.983 323 K HN 0.312 nan 8.250 nan 0.000 0.475 324 D N 0.742 121.051 120.400 -0.151 0.000 2.369 324 D HA 0.070 4.710 4.640 0.000 0.000 0.241 324 D C -0.703 175.469 176.300 -0.214 0.000 1.271 324 D CA -0.078 53.834 54.000 -0.146 0.000 0.942 324 D CB 0.363 41.091 40.800 -0.121 0.000 1.129 324 D HN 0.053 nan 8.370 nan 0.000 0.476 325 L N 1.224 122.323 121.223 -0.207 0.000 2.294 325 L HA 0.406 4.746 4.340 0.000 0.000 0.283 325 L C -1.035 175.608 176.870 -0.379 0.000 1.015 325 L CA -0.167 54.491 54.840 -0.303 0.000 0.831 325 L CB 0.677 42.593 42.059 -0.239 0.000 1.217 325 L HN 0.316 nan 8.230 nan 0.000 0.420 326 I N 3.591 123.820 120.570 -0.569 0.000 2.488 326 I HA 0.716 4.886 4.170 0.000 0.000 0.299 326 I C 0.104 175.831 176.117 -0.649 0.000 0.984 326 I CA -0.633 60.250 61.300 -0.696 0.000 1.250 326 I CB 1.729 39.015 38.000 -1.190 0.000 1.389 326 I HN 0.674 nan 8.210 nan 0.000 0.488 327 A N 5.137 127.637 122.820 -0.533 0.000 2.381 327 A HA 0.617 4.937 4.320 0.000 0.000 0.299 327 A C -0.934 176.542 177.584 -0.180 0.000 1.049 327 A CA -0.493 51.304 52.037 -0.401 0.000 0.715 327 A CB 1.595 20.126 19.000 -0.782 0.000 1.222 327 A HN 0.774 nan 8.150 nan 0.000 0.428 328 E N 2.522 122.764 120.200 0.070 0.000 2.248 328 E HA 0.703 5.053 4.350 0.000 0.000 0.267 328 E C -1.426 175.290 176.600 0.194 0.000 0.877 328 E CA -0.531 55.953 56.400 0.141 0.000 0.759 328 E CB 1.386 31.181 29.700 0.158 0.000 1.182 328 E HN 0.627 nan 8.360 nan 0.000 0.418 329 I N 2.187 122.887 120.570 0.216 0.000 2.846 329 I HA 0.427 4.597 4.170 0.000 0.000 0.307 329 I C -0.669 175.596 176.117 0.247 0.000 1.053 329 I CA -0.917 60.554 61.300 0.285 0.000 1.050 329 I CB 2.065 40.266 38.000 0.335 0.000 1.239 329 I HN 0.460 nan 8.210 nan 0.000 0.439 330 Q N 2.121 122.077 119.800 0.261 0.000 2.456 330 Q HA 0.418 4.758 4.340 0.000 0.000 0.284 330 Q C -1.122 174.917 176.000 0.064 0.000 1.061 330 Q CA -0.976 54.910 55.803 0.139 0.000 0.799 330 Q CB 2.450 31.220 28.738 0.055 0.000 1.445 330 Q HN 0.400 nan 8.270 nan 0.000 0.411 331 K N 1.522 121.805 120.400 -0.195 0.000 2.264 331 K HA 0.166 4.486 4.320 0.000 0.000 0.277 331 K C 0.098 176.491 176.600 -0.345 0.000 1.067 331 K CA -0.057 55.879 56.287 -0.585 0.000 0.900 331 K CB 0.659 32.660 32.500 -0.832 0.000 1.124 331 K HN 0.564 nan 8.250 nan 0.000 0.469 332 Q N 2.460 122.091 119.800 -0.281 0.000 2.488 332 Q HA 0.008 4.348 4.340 0.000 0.000 0.211 332 Q C 0.668 176.567 176.000 -0.169 0.000 0.967 332 Q CA 1.028 56.737 55.803 -0.156 0.000 0.926 332 Q CB 0.583 29.275 28.738 -0.076 0.000 0.992 332 Q HN 1.058 nan 8.270 nan 0.000 0.506 333 G N 0.126 108.773 108.800 -0.255 0.000 2.055 333 G HA2 -0.184 3.776 3.960 0.000 0.000 0.160 333 G HA3 -0.184 3.776 3.960 0.000 0.000 0.160 333 G C -0.932 173.849 174.900 -0.199 0.000 1.087 333 G CA -0.851 44.134 45.100 -0.192 0.000 1.269 333 G HN 0.101 nan 8.290 nan 0.000 0.461 334 Q N 2.406 122.129 119.800 -0.127 0.000 2.628 334 Q HA 0.347 4.688 4.340 0.000 0.000 0.234 334 Q C 1.565 177.514 176.000 -0.086 0.000 1.348 334 Q CA 1.383 57.130 55.803 -0.094 0.000 0.865 334 Q CB -0.519 28.184 28.738 -0.058 0.000 1.671 334 Q HN 2.086 nan 8.270 nan 0.000 0.552 335 G N 2.257 110.989 108.800 -0.113 0.000 2.216 335 G HA2 -0.351 3.609 3.960 0.000 0.000 0.269 335 G HA3 -0.351 3.609 3.960 0.000 0.000 0.269 335 G C 0.243 175.164 174.900 0.036 0.000 0.981 335 G CA 0.816 45.910 45.100 -0.010 0.000 0.658 335 G HN 0.556 nan 8.290 nan 0.000 0.539 336 Q N -1.605 118.125 119.800 -0.118 0.000 2.317 336 Q HA 0.631 4.972 4.340 0.000 0.000 0.229 336 Q C -0.479 175.423 176.000 -0.164 0.000 0.984 336 Q CA -0.261 55.551 55.803 0.016 0.000 0.911 336 Q CB 0.836 29.567 28.738 -0.011 0.000 1.217 336 Q HN 0.424 nan 8.270 nan 0.000 0.501 337 W N -0.616 120.686 121.300 0.004 0.000 3.296 337 W HA 0.376 5.036 4.660 0.000 0.000 0.314 337 W C -1.250 175.358 176.519 0.149 0.000 1.238 337 W CA -0.495 56.888 57.345 0.062 0.000 1.193 337 W CB 1.574 31.070 29.460 0.060 0.000 1.383 337 W HN 0.315 nan 8.180 nan 0.000 0.545 338 T N 2.412 117.170 114.554 0.340 0.000 2.841 338 T HA 0.557 4.907 4.350 0.000 0.000 0.285 338 T C -1.253 173.590 174.700 0.237 0.000 0.991 338 T CA -0.596 61.631 62.100 0.212 0.000 0.966 338 T CB 0.818 69.727 68.868 0.068 0.000 0.962 338 T HN 0.263 nan 8.240 nan 0.000 0.438 339 Y N 0.688 121.071 120.300 0.140 0.000 2.598 339 Y HA 0.823 5.373 4.550 0.000 0.000 0.340 339 Y C -0.520 175.421 175.900 0.068 0.000 1.038 339 Y CA -1.417 56.745 58.100 0.103 0.000 1.100 339 Y CB 1.404 39.922 38.460 0.097 0.000 1.281 339 Y HN 0.464 nan 8.280 nan 0.000 0.488 340 Q N 2.402 122.262 119.800 0.100 0.000 2.315 340 Q HA 0.575 4.915 4.340 0.000 0.000 0.273 340 Q C -1.610 174.510 176.000 0.200 0.000 1.053 340 Q CA -0.689 55.140 55.803 0.044 0.000 0.817 340 Q CB 2.898 31.615 28.738 -0.035 0.000 1.326 340 Q HN 0.929 nan 8.270 nan 0.000 0.423 341 I N 2.812 123.490 120.570 0.180 0.000 2.577 341 I HA 0.643 4.813 4.170 0.000 0.000 0.305 341 I C -0.701 175.513 176.117 0.162 0.000 0.986 341 I CA -0.878 60.478 61.300 0.093 0.000 1.189 341 I CB 1.139 39.153 38.000 0.024 0.000 1.355 341 I HN 0.805 nan 8.210 nan 0.000 0.476 342 Y N 2.268 122.447 120.300 -0.202 0.000 2.960 342 Y HA 0.339 4.889 4.550 0.000 0.000 0.361 342 Y C -0.792 174.982 175.900 -0.210 0.000 1.318 342 Y CA -0.945 57.038 58.100 -0.195 0.000 1.103 342 Y CB 0.684 39.041 38.460 -0.173 0.000 1.650 342 Y HN 0.469 nan 8.280 nan 0.000 0.436 343 Q N -0.845 118.914 119.800 -0.069 0.000 2.167 343 Q HA 0.284 4.624 4.340 0.000 0.000 0.251 343 Q C -0.980 175.040 176.000 0.033 0.000 0.768 343 Q CA -0.034 55.675 55.803 -0.156 0.000 0.944 343 Q CB 1.620 30.250 28.738 -0.179 0.000 1.179 343 Q HN 0.496 nan 8.270 nan 0.000 0.478 344 E N 0.633 120.943 120.200 0.183 0.000 2.218 344 E HA 0.225 4.575 4.350 0.000 0.000 0.263 344 E C -2.209 174.431 176.600 0.066 0.000 0.879 344 E CA -1.953 54.517 56.400 0.117 0.000 0.762 344 E CB 1.788 31.513 29.700 0.041 0.000 1.166 344 E HN -0.183 nan 8.360 nan 0.000 0.415 345 P HA -0.237 nan 4.420 nan 0.000 0.227 345 P C 0.132 176.980 177.300 -0.753 0.000 0.926 345 P CA 1.984 64.898 63.100 -0.309 0.000 1.077 345 P CB 0.008 31.722 31.700 0.023 0.000 0.699 346 F N -2.743 117.072 119.950 -0.226 0.000 2.818 346 F HA 0.267 4.794 4.527 0.000 0.000 0.369 346 F C 0.542 176.215 175.800 -0.211 0.000 1.327 346 F CA -0.216 57.630 58.000 -0.257 0.000 1.211 346 F CB 0.465 39.344 39.000 -0.202 0.000 1.036 346 F HN -0.380 nan 8.300 nan 0.000 0.510 347 K N 1.168 121.513 120.400 -0.092 0.000 2.679 347 K HA 0.260 4.580 4.320 0.000 0.000 0.188 347 K C -0.621 175.938 176.600 -0.069 0.000 1.055 347 K CA -0.396 55.853 56.287 -0.063 0.000 1.006 347 K CB 0.631 33.127 32.500 -0.007 0.000 1.317 347 K HN 0.007 nan 8.250 nan 0.000 0.584 348 N N 2.132 120.748 118.700 -0.139 0.000 2.468 348 N HA 0.082 4.822 4.740 0.000 0.000 0.265 348 N C 1.237 176.740 175.510 -0.012 0.000 1.199 348 N CA 0.037 53.035 53.050 -0.087 0.000 0.928 348 N CB 0.829 39.218 38.487 -0.163 0.000 1.059 348 N HN 0.362 nan 8.380 nan 0.000 0.467 349 L N 1.863 123.147 121.223 0.101 0.000 2.095 349 L HA 0.071 4.411 4.340 0.000 0.000 0.204 349 L C 0.955 178.067 176.870 0.402 0.000 1.080 349 L CA 0.978 55.964 54.840 0.243 0.000 0.759 349 L CB 0.066 42.222 42.059 0.161 0.000 0.914 349 L HN 0.535 nan 8.230 nan 0.000 0.439 350 K N -1.180 119.389 120.400 0.283 0.000 2.607 350 K HA 0.276 4.596 4.320 0.000 0.000 0.287 350 K C -1.403 175.264 176.600 0.112 0.000 0.996 350 K CA -0.511 55.953 56.287 0.297 0.000 0.876 350 K CB 1.925 34.645 32.500 0.367 0.000 1.496 350 K HN -0.064 nan 8.250 nan 0.000 0.415 351 T N -0.971 113.599 114.554 0.026 0.000 2.900 351 T HA 0.833 5.183 4.350 0.000 0.000 0.295 351 T C -0.291 174.211 174.700 -0.331 0.000 1.044 351 T CA -0.684 61.319 62.100 -0.163 0.000 0.995 351 T CB 1.811 70.607 68.868 -0.120 0.000 1.072 351 T HN 0.684 nan 8.240 nan 0.000 0.473 352 G N 1.403 109.654 108.800 -0.914 0.000 2.704 352 G HA2 0.667 4.627 3.960 0.000 0.000 0.293 352 G HA3 0.667 4.627 3.960 0.000 0.000 0.293 352 G C -1.246 173.159 174.900 -0.825 0.000 1.421 352 G CA -1.227 43.279 45.100 -0.991 0.000 0.870 352 G HN 1.005 nan 8.290 nan 0.000 0.492 353 K N -1.195 119.173 120.400 -0.053 0.000 2.393 353 K HA 0.844 5.164 4.320 0.000 0.000 0.241 353 K C -1.544 175.357 176.600 0.502 0.000 1.055 353 K CA -1.073 55.346 56.287 0.220 0.000 0.951 353 K CB 2.101 34.693 32.500 0.153 0.000 1.285 353 K HN 0.499 nan 8.250 nan 0.000 0.500 354 Y N -0.563 119.908 120.300 0.285 0.000 2.252 354 Y HA 0.454 5.004 4.550 0.000 0.000 0.318 354 Y C -1.961 174.080 175.900 0.236 0.000 1.220 354 Y CA -1.250 56.987 58.100 0.229 0.000 1.207 354 Y CB 1.255 39.817 38.460 0.171 0.000 1.244 354 Y HN 0.819 nan 8.280 nan 0.000 0.404 355 A N 5.994 129.084 122.820 0.449 0.000 2.674 355 A HA 0.439 4.759 4.320 0.000 0.000 0.286 355 A C -0.075 177.600 177.584 0.152 0.000 0.980 355 A CA -0.557 51.588 52.037 0.181 0.000 1.028 355 A CB 0.063 19.154 19.000 0.151 0.000 1.199 355 A HN 0.525 nan 8.150 nan 0.000 0.499 356 R N 0.917 121.556 120.500 0.231 0.000 2.220 356 R HA 0.287 4.627 4.340 0.000 0.000 0.340 356 R C -0.261 176.088 176.300 0.082 0.000 1.076 356 R CA -0.434 55.809 56.100 0.238 0.000 0.920 356 R CB 0.353 30.921 30.300 0.446 0.000 1.062 356 R HN 0.334 nan 8.270 nan 0.000 0.469 357 M N 5.153 124.786 119.600 0.055 0.000 2.557 357 M HA 0.133 4.613 4.480 0.000 0.000 0.328 357 M C -0.488 175.833 176.300 0.035 0.000 1.423 357 M CA 0.013 55.328 55.300 0.026 0.000 1.418 357 M CB 0.044 32.655 32.600 0.019 0.000 1.381 357 M HN 0.402 nan 8.290 nan 0.000 0.467 358 R N 2.139 122.662 120.500 0.038 0.000 2.221 358 R HA 0.581 4.921 4.340 0.000 0.000 0.327 358 R C 0.472 176.792 176.300 0.033 0.000 1.033 358 R CA 0.366 56.493 56.100 0.046 0.000 0.887 358 R CB 0.682 31.021 30.300 0.065 0.000 1.057 358 R HN 0.955 nan 8.270 nan 0.000 0.455 359 G N 1.313 110.128 108.800 0.026 0.000 2.526 359 G HA2 -0.112 3.848 3.960 0.000 0.000 0.250 359 G HA3 -0.112 3.848 3.960 0.000 0.000 0.250 359 G C -0.204 174.664 174.900 -0.053 0.000 1.289 359 G CA -0.217 44.891 45.100 0.012 0.000 0.947 359 G HN 0.586 nan 8.290 nan 0.000 0.517 360 A N -1.647 121.080 122.820 -0.155 0.000 2.226 360 A HA 0.558 4.878 4.320 0.000 0.000 0.207 360 A C 0.513 177.754 177.584 -0.571 0.000 1.293 360 A CA 1.006 52.819 52.037 -0.374 0.000 0.968 360 A CB 0.409 19.105 19.000 -0.507 0.000 1.044 360 A HN 1.097 nan 8.150 nan 0.000 0.493 361 H N 1.126 120.243 119.070 0.077 0.000 3.036 361 H HA 0.476 5.032 4.556 0.000 0.000 0.295 361 H C -0.807 174.578 175.328 0.096 0.000 1.124 361 H CA 0.295 56.391 56.048 0.080 0.000 1.507 361 H CB 0.669 30.482 29.762 0.085 0.000 1.591 361 H HN 0.347 nan 8.280 nan 0.000 0.510 362 T N 0.539 115.184 114.554 0.151 0.000 2.716 362 T HA 0.515 4.865 4.350 0.000 0.000 0.286 362 T C 0.115 174.854 174.700 0.066 0.000 1.052 362 T CA -1.125 61.036 62.100 0.102 0.000 1.024 362 T CB 2.148 71.045 68.868 0.048 0.000 1.349 362 T HN 0.535 nan 8.240 nan 0.000 0.525 363 N N -1.373 117.321 118.700 -0.010 0.000 2.761 363 N HA 0.432 5.172 4.740 0.000 0.000 0.283 363 N C -0.157 175.330 175.510 -0.039 0.000 1.377 363 N CA -0.849 52.183 53.050 -0.030 0.000 0.791 363 N CB 0.508 38.921 38.487 -0.123 0.000 1.540 363 N HN 0.398 nan 8.380 nan 0.000 0.539 364 D N -0.333 120.090 120.400 0.037 0.000 2.097 364 D HA -0.098 4.542 4.640 0.000 0.000 0.195 364 D C 1.705 178.016 176.300 0.019 0.000 0.989 364 D CA 1.205 55.312 54.000 0.178 0.000 0.827 364 D CB -0.347 40.578 40.800 0.209 0.000 0.966 364 D HN 0.310 nan 8.370 nan 0.000 0.456 365 V N 1.177 120.951 119.914 -0.234 0.000 2.490 365 V HA -0.228 3.892 4.120 0.000 0.000 0.250 365 V C 2.351 178.133 176.094 -0.520 0.000 1.061 365 V CA 1.425 63.461 62.300 -0.440 0.000 1.064 365 V CB -0.363 31.023 31.823 -0.728 0.000 0.670 365 V HN 0.175 nan 8.190 nan 0.000 0.461 366 K N -0.352 119.750 120.400 -0.497 0.000 2.001 366 K HA -0.188 4.132 4.320 0.000 0.000 0.208 366 K C 2.337 178.776 176.600 -0.267 0.000 1.048 366 K CA 1.624 57.710 56.287 -0.335 0.000 0.932 366 K CB -0.198 32.178 32.500 -0.207 0.000 0.715 366 K HN 0.556 nan 8.250 nan 0.000 0.437 367 Q N 0.719 120.364 119.800 -0.258 0.000 2.020 367 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 367 Q C 2.028 177.597 176.000 -0.717 0.000 0.982 367 Q CA 0.875 56.449 55.803 -0.381 0.000 0.838 367 Q CB -0.263 28.335 28.738 -0.233 0.000 0.899 367 Q HN 0.272 nan 8.270 nan 0.000 0.423 368 L N 1.481 122.159 121.223 -0.909 0.000 2.556 368 L HA -0.159 4.181 4.340 0.000 0.000 0.230 368 L C 1.144 177.597 176.870 -0.695 0.000 1.163 368 L CA 1.458 55.631 54.840 -1.112 0.000 0.819 368 L CB -0.623 41.032 42.059 -0.675 0.000 0.939 368 L HN 0.354 nan 8.230 nan 0.000 0.452 369 T N -0.550 113.693 114.554 -0.518 0.000 2.988 369 T HA -0.065 4.285 4.350 0.000 0.000 0.240 369 T C 1.457 175.970 174.700 -0.311 0.000 1.014 369 T CA 0.705 62.539 62.100 -0.443 0.000 1.155 369 T CB -0.064 68.634 68.868 -0.284 0.000 0.872 369 T HN 0.515 nan 8.240 nan 0.000 0.440 370 E N 2.151 122.239 120.200 -0.186 0.000 2.501 370 E HA 0.017 4.367 4.350 0.000 0.000 0.203 370 E C 1.929 178.537 176.600 0.013 0.000 1.072 370 E CA 0.758 57.132 56.400 -0.044 0.000 0.885 370 E CB -0.264 29.483 29.700 0.079 0.000 0.813 370 E HN 0.511 nan 8.360 nan 0.000 0.556 371 A N 1.706 124.517 122.820 -0.017 0.000 1.864 371 A HA 0.011 4.331 4.320 0.000 0.000 0.213 371 A C 2.491 179.943 177.584 -0.220 0.000 1.266 371 A CA 0.718 52.728 52.037 -0.045 0.000 0.612 371 A CB -0.760 18.149 19.000 -0.153 0.000 0.940 371 A HN 0.122 nan 8.150 nan 0.000 0.463 372 V N 1.147 120.904 119.914 -0.261 0.000 2.277 372 V HA -0.448 3.672 4.120 0.000 0.000 0.255 372 V C 2.687 178.680 176.094 -0.169 0.000 1.074 372 V CA 2.587 64.727 62.300 -0.267 0.000 1.058 372 V CB -1.393 29.977 31.823 -0.755 0.000 0.656 372 V HN 0.632 nan 8.190 nan 0.000 0.449 373 Q N -0.076 119.589 119.800 -0.225 0.000 1.956 373 Q HA -0.323 4.017 4.340 0.000 0.000 0.208 373 Q C 2.365 178.273 176.000 -0.154 0.000 0.998 373 Q CA 2.051 57.759 55.803 -0.159 0.000 0.855 373 Q CB -0.437 28.214 28.738 -0.145 0.000 0.928 373 Q HN 0.546 nan 8.270 nan 0.000 0.418 374 K N 1.082 121.331 120.400 -0.252 0.000 2.089 374 K HA -0.170 4.150 4.320 0.000 0.000 0.210 374 K C 1.858 178.314 176.600 -0.240 0.000 1.048 374 K CA 1.376 57.485 56.287 -0.296 0.000 0.926 374 K CB -0.415 31.764 32.500 -0.533 0.000 0.714 374 K HN 0.205 nan 8.250 nan 0.000 0.448 375 I N 0.005 120.405 120.570 -0.283 0.000 2.090 375 I HA -0.326 3.844 4.170 0.000 0.000 0.236 375 I C 1.958 178.037 176.117 -0.062 0.000 1.064 375 I CA 1.872 63.013 61.300 -0.266 0.000 1.324 375 I CB -0.739 37.068 38.000 -0.321 0.000 1.044 375 I HN 0.273 nan 8.210 nan 0.000 0.399 376 T N 0.332 114.927 114.554 0.067 0.000 2.594 376 T HA -0.301 4.049 4.350 0.000 0.000 0.266 376 T C 1.793 176.518 174.700 0.042 0.000 1.070 376 T CA 2.432 64.597 62.100 0.108 0.000 1.166 376 T CB -0.770 68.155 68.868 0.095 0.000 0.862 376 T HN 0.395 nan 8.240 nan 0.000 0.436 377 T N 2.131 116.682 114.554 -0.006 0.000 2.486 377 T HA -0.208 4.142 4.350 0.000 0.000 0.257 377 T C 2.060 176.746 174.700 -0.024 0.000 1.175 377 T CA 2.098 64.187 62.100 -0.018 0.000 1.207 377 T CB -0.606 68.234 68.868 -0.046 0.000 0.864 377 T HN 0.830 nan 8.240 nan 0.000 0.405 378 E N 0.999 121.171 120.200 -0.046 0.000 2.130 378 E HA -0.171 4.179 4.350 0.000 0.000 0.196 378 E C 2.276 178.840 176.600 -0.059 0.000 0.998 378 E CA 1.656 58.017 56.400 -0.065 0.000 0.806 378 E CB -0.496 29.168 29.700 -0.061 0.000 0.738 378 E HN 0.393 nan 8.360 nan 0.000 0.459 379 S N 0.134 115.862 115.700 0.046 0.000 2.440 379 S HA -0.104 4.366 4.470 0.000 0.000 0.238 379 S C 1.805 176.495 174.600 0.151 0.000 1.010 379 S CA 1.086 59.416 58.200 0.217 0.000 0.972 379 S CB -0.348 62.998 63.200 0.243 0.000 0.774 379 S HN 0.416 nan 8.310 nan 0.000 0.501 380 I N 0.545 121.143 120.570 0.047 0.000 2.585 380 I HA -0.000 4.170 4.170 0.000 0.000 0.254 380 I C 2.007 178.093 176.117 -0.052 0.000 1.129 380 I CA 0.447 61.763 61.300 0.027 0.000 1.455 380 I CB -0.262 37.755 38.000 0.028 0.000 1.111 380 I HN 0.109 nan 8.210 nan 0.000 0.433 381 V N 1.047 120.910 119.914 -0.086 0.000 2.867 381 V HA -0.190 3.930 4.120 0.000 0.000 0.260 381 V C 1.992 177.952 176.094 -0.223 0.000 1.099 381 V CA 1.639 63.867 62.300 -0.120 0.000 1.122 381 V CB -0.578 31.180 31.823 -0.109 0.000 0.708 381 V HN 0.392 nan 8.190 nan 0.000 0.490 382 I N -2.456 117.889 120.570 -0.374 0.000 3.366 382 I HA 0.061 4.231 4.170 0.000 0.000 0.267 382 I C 1.815 177.420 176.117 -0.853 0.000 1.149 382 I CA 0.613 61.464 61.300 -0.748 0.000 1.436 382 I CB 0.200 37.393 38.000 -1.346 0.000 1.379 382 I HN 0.322 nan 8.210 nan 0.000 0.460 383 W N 1.057 122.246 121.300 -0.184 0.000 3.127 383 W HA 0.358 5.018 4.660 0.000 0.000 0.344 383 W C 1.148 177.565 176.519 -0.171 0.000 1.151 383 W CA 0.565 57.722 57.345 -0.314 0.000 1.765 383 W CB -0.051 29.160 29.460 -0.416 0.000 1.085 383 W HN 0.301 nan 8.180 nan 0.000 0.596 384 G N 2.823 111.640 108.800 0.028 0.000 2.246 384 G HA2 -0.307 3.653 3.960 0.000 0.000 0.273 384 G HA3 -0.307 3.653 3.960 0.000 0.000 0.273 384 G C 0.101 175.055 174.900 0.090 0.000 1.055 384 G CA 1.118 46.242 45.100 0.039 0.000 0.851 384 G HN 0.389 nan 8.290 nan 0.000 0.500 385 K N -2.276 118.202 120.400 0.129 0.000 2.680 385 K HA 0.701 5.022 4.320 0.000 0.000 0.295 385 K C -0.751 175.929 176.600 0.133 0.000 1.052 385 K CA -0.458 55.906 56.287 0.129 0.000 0.863 385 K CB 0.478 33.066 32.500 0.147 0.000 1.549 385 K HN 0.361 nan 8.250 nan 0.000 0.391 386 T N 1.526 116.151 114.554 0.118 0.000 2.788 386 T HA 0.397 4.747 4.350 0.000 0.000 0.296 386 T C -2.395 172.358 174.700 0.089 0.000 1.009 386 T CA -1.510 60.666 62.100 0.126 0.000 0.949 386 T CB 0.908 69.871 68.868 0.159 0.000 0.946 386 T HN 0.466 nan 8.240 nan 0.000 0.453 387 P HA 0.192 nan 4.420 nan 0.000 0.271 387 P C -0.446 176.797 177.300 -0.096 0.000 1.216 387 P CA -0.526 62.476 63.100 -0.164 0.000 0.776 387 P CB 0.964 32.429 31.700 -0.390 0.000 0.881 388 K N 2.637 122.986 120.400 -0.086 0.000 2.326 388 K HA 0.307 4.627 4.320 0.000 0.000 0.275 388 K C 0.137 176.766 176.600 0.047 0.000 1.018 388 K CA -0.004 56.323 56.287 0.066 0.000 0.962 388 K CB 0.353 32.846 32.500 -0.012 0.000 0.953 388 K HN 0.390 nan 8.250 nan 0.000 0.475 389 F N 0.994 120.927 119.950 -0.027 0.000 2.509 389 F HA 0.390 4.917 4.527 0.000 0.000 0.334 389 F C 0.450 176.280 175.800 0.050 0.000 1.060 389 F CA -0.998 56.998 58.000 -0.008 0.000 0.997 389 F CB 1.468 40.451 39.000 -0.030 0.000 1.271 389 F HN 0.137 nan 8.300 nan 0.000 0.488 390 K N 2.557 123.124 120.400 0.277 0.000 2.656 390 K HA 0.447 4.767 4.320 0.000 0.000 0.241 390 K C -1.622 175.113 176.600 0.224 0.000 0.967 390 K CA -0.306 56.093 56.287 0.187 0.000 0.946 390 K CB 1.511 34.061 32.500 0.083 0.000 1.164 390 K HN 0.424 nan 8.250 nan 0.000 0.459 391 L N 3.924 125.346 121.223 0.331 0.000 2.296 391 L HA 0.378 4.718 4.340 0.000 0.000 0.286 391 L C -1.993 175.082 176.870 0.341 0.000 1.023 391 L CA -2.158 52.862 54.840 0.300 0.000 0.812 391 L CB 1.685 43.869 42.059 0.208 0.000 1.223 391 L HN 0.275 nan 8.230 nan 0.000 0.421 392 P HA 0.120 nan 4.420 nan 0.000 0.269 392 P C -0.427 177.118 177.300 0.408 0.000 1.461 392 P CA 0.724 63.969 63.100 0.242 0.000 0.809 392 P CB -0.070 31.725 31.700 0.157 0.000 1.503 393 I N -1.056 119.813 120.570 0.498 0.000 2.608 393 I HA 0.234 4.404 4.170 0.000 0.000 0.295 393 I C -0.429 175.923 176.117 0.390 0.000 1.049 393 I CA -1.135 60.353 61.300 0.313 0.000 1.063 393 I CB 1.988 40.024 38.000 0.059 0.000 1.248 393 I HN -0.307 nan 8.210 nan 0.000 0.424 394 Q N 5.722 125.522 119.800 0.001 0.000 2.313 394 Q HA 0.059 4.400 4.340 0.000 0.000 0.266 394 Q C 0.749 176.836 176.000 0.144 0.000 0.989 394 Q CA -0.213 55.403 55.803 -0.312 0.000 0.890 394 Q CB 1.140 29.661 28.738 -0.361 0.000 1.200 394 Q HN 0.500 nan 8.270 nan 0.000 0.396 395 K N 3.151 123.590 120.400 0.065 0.000 2.242 395 K HA -0.230 4.090 4.320 0.000 0.000 0.206 395 K C 0.759 177.546 176.600 0.312 0.000 1.045 395 K CA 1.769 58.191 56.287 0.226 0.000 0.930 395 K CB 0.354 32.823 32.500 -0.051 0.000 0.726 395 K HN 0.609 nan 8.250 nan 0.000 0.462 396 E N -1.472 118.817 120.200 0.148 0.000 2.251 396 E HA -0.008 4.343 4.350 0.000 0.000 0.194 396 E C 1.773 178.462 176.600 0.149 0.000 0.964 396 E CA 0.753 57.232 56.400 0.131 0.000 0.868 396 E CB 0.085 29.804 29.700 0.032 0.000 0.828 396 E HN 0.255 nan 8.360 nan 0.000 0.481 397 T N 1.428 116.057 114.554 0.124 0.000 2.699 397 T HA -0.236 4.114 4.350 0.000 0.000 0.268 397 T C 1.308 176.157 174.700 0.249 0.000 1.036 397 T CA 1.252 63.421 62.100 0.114 0.000 1.147 397 T CB -0.375 68.528 68.868 0.057 0.000 0.862 397 T HN 0.412 nan 8.240 nan 0.000 0.446 398 W N 1.875 123.259 121.300 0.140 0.000 2.380 398 W HA -0.171 4.489 4.660 0.000 0.000 0.317 398 W C 2.363 179.124 176.519 0.403 0.000 1.196 398 W CA 1.466 58.945 57.345 0.223 0.000 1.307 398 W CB -0.313 29.230 29.460 0.138 0.000 1.157 398 W HN 0.210 nan 8.180 nan 0.000 0.483 399 E N 0.224 120.658 120.200 0.389 0.000 2.197 399 E HA -0.258 4.092 4.350 0.000 0.000 0.205 399 E C 1.895 178.379 176.600 -0.193 0.000 1.029 399 E CA 3.007 59.540 56.400 0.221 0.000 0.828 399 E CB -0.596 29.224 29.700 0.200 0.000 0.737 399 E HN 0.166 nan 8.360 nan 0.000 0.464 400 T N -0.432 114.081 114.554 -0.068 0.000 2.735 400 T HA -0.127 4.223 4.350 0.000 0.000 0.256 400 T C 1.376 175.980 174.700 -0.160 0.000 1.042 400 T CA 0.971 62.996 62.100 -0.125 0.000 1.147 400 T CB -0.754 68.110 68.868 -0.008 0.000 0.865 400 T HN 0.448 nan 8.240 nan 0.000 0.421 401 W N 1.906 123.066 121.300 -0.233 0.000 2.313 401 W HA -0.179 4.481 4.660 0.000 0.000 0.293 401 W C 2.005 178.329 176.519 -0.324 0.000 1.216 401 W CA 1.653 58.836 57.345 -0.270 0.000 1.223 401 W CB -0.264 29.045 29.460 -0.250 0.000 1.138 401 W HN 0.532 nan 8.180 nan 0.000 0.535 402 W N 1.532 122.415 121.300 -0.694 0.000 2.601 402 W HA -0.042 4.618 4.660 0.000 0.000 0.292 402 W C 2.165 178.464 176.519 -0.367 0.000 1.153 402 W CA 1.736 58.691 57.345 -0.648 0.000 1.448 402 W CB -1.544 27.489 29.460 -0.712 0.000 1.113 402 W HN -0.122 nan 8.180 nan 0.000 0.548 403 T N -0.738 113.125 114.554 -1.150 0.000 2.918 403 T HA -0.200 4.150 4.350 0.000 0.000 0.271 403 T C 1.283 175.702 174.700 -0.467 0.000 1.104 403 T CA 1.672 63.180 62.100 -0.987 0.000 1.114 403 T CB -0.353 67.890 68.868 -1.042 0.000 0.855 403 T HN 0.074 nan 8.240 nan 0.000 0.518 404 E N -0.652 119.312 120.200 -0.393 0.000 2.473 404 E HA 0.226 4.576 4.350 0.000 0.000 0.204 404 E C -0.305 176.154 176.600 -0.234 0.000 0.994 404 E CA -0.242 56.005 56.400 -0.255 0.000 0.945 404 E CB 0.169 29.746 29.700 -0.204 0.000 0.990 404 E HN 0.626 nan 8.360 nan 0.000 0.493 405 Y N 0.918 120.891 120.300 -0.546 0.000 2.301 405 Y HA 0.073 4.623 4.550 0.000 0.000 0.325 405 Y C 1.089 176.788 175.900 -0.334 0.000 1.203 405 Y CA -1.062 56.624 58.100 -0.690 0.000 1.255 405 Y CB 0.473 38.234 38.460 -1.165 0.000 1.232 405 Y HN -0.021 nan 8.280 nan 0.000 0.501 406 W N 1.516 122.343 121.300 -0.789 0.000 2.418 406 W HA 0.120 4.780 4.660 -0.000 0.000 0.292 406 W C 0.059 176.357 176.519 -0.369 0.000 1.213 406 W CA 0.232 57.274 57.345 -0.504 0.000 1.283 406 W CB -0.516 28.655 29.460 -0.481 0.000 1.119 406 W HN 0.384 nan 8.180 nan 0.000 0.542 407 Q N 0.888 120.184 119.800 -0.841 0.000 2.318 407 Q HA 0.475 4.815 4.340 0.000 0.000 0.222 407 Q C -0.357 175.659 176.000 0.027 0.000 1.003 407 Q CA -0.291 55.380 55.803 -0.220 0.000 0.936 407 Q CB 1.036 29.682 28.738 -0.153 0.000 1.204 407 Q HN 0.154 nan 8.270 nan 0.000 0.524 408 A N 0.844 123.720 122.820 0.092 0.000 2.309 408 A HA 0.551 4.871 4.320 0.000 0.000 0.298 408 A C -0.394 177.283 177.584 0.156 0.000 1.165 408 A CA -0.123 51.988 52.037 0.124 0.000 0.821 408 A CB 1.288 20.345 19.000 0.095 0.000 1.102 408 A HN 0.517 nan 8.150 nan 0.000 0.500 409 T N 1.222 115.885 114.554 0.181 0.000 2.923 409 T HA 0.574 4.924 4.350 0.000 0.000 0.311 409 T C -2.005 172.878 174.700 0.305 0.000 1.183 409 T CA -0.222 62.018 62.100 0.232 0.000 1.020 409 T CB 0.813 69.847 68.868 0.278 0.000 1.165 409 T HN 0.844 nan 8.240 nan 0.000 0.482 410 W N 4.039 125.384 121.300 0.076 0.000 3.118 410 W HA 0.808 5.468 4.660 0.000 0.000 0.328 410 W C -2.203 174.250 176.519 -0.109 0.000 1.239 410 W CA -1.004 56.342 57.345 0.003 0.000 1.176 410 W CB 1.263 30.679 29.460 -0.074 0.000 1.433 410 W HN 0.647 nan 8.180 nan 0.000 0.562 411 I N 5.576 125.280 120.570 -1.443 0.000 2.586 411 I HA 0.210 4.380 4.170 0.000 0.000 0.288 411 I C -2.048 172.860 176.117 -2.016 0.000 1.147 411 I CA -1.935 58.447 61.300 -1.530 0.000 1.047 411 I CB 2.302 39.353 38.000 -1.581 0.000 1.244 411 I HN 0.102 nan 8.210 nan 0.000 0.429 412 P HA -0.108 nan 4.420 nan 0.000 0.272 412 P C -0.470 176.624 177.300 -0.343 0.000 1.239 412 P CA -0.106 62.401 63.100 -0.988 0.000 0.807 412 P CB 0.398 31.874 31.700 -0.374 0.000 0.951 413 E N 1.353 121.571 120.200 0.030 0.000 2.606 413 E HA -0.037 4.313 4.350 0.000 0.000 0.248 413 E C -0.593 176.116 176.600 0.182 0.000 1.005 413 E CA -0.060 56.417 56.400 0.127 0.000 0.946 413 E CB -0.005 29.767 29.700 0.121 0.000 0.928 413 E HN 0.301 nan 8.360 nan 0.000 0.494 414 W N 3.281 124.514 121.300 -0.113 0.000 3.165 414 W HA 0.701 5.361 4.660 0.000 0.000 0.351 414 W C -1.167 175.337 176.519 -0.026 0.000 1.164 414 W CA -1.210 56.090 57.345 -0.074 0.000 1.074 414 W CB 0.521 29.850 29.460 -0.218 0.000 1.499 414 W HN 0.433 nan 8.180 nan 0.000 0.600 415 E N 0.269 120.347 120.200 -0.202 0.000 2.375 415 E HA 0.264 4.614 4.350 0.000 0.000 0.280 415 E C -1.743 174.798 176.600 -0.099 0.000 0.972 415 E CA -0.870 55.291 56.400 -0.398 0.000 0.782 415 E CB 2.964 32.556 29.700 -0.181 0.000 1.229 415 E HN 0.218 nan 8.360 nan 0.000 0.439 416 F N 2.305 122.072 119.950 -0.305 0.000 2.553 416 F HA 0.262 4.789 4.527 0.000 0.000 0.356 416 F C -0.438 175.378 175.800 0.027 0.000 1.142 416 F CA -0.118 57.864 58.000 -0.031 0.000 1.322 416 F CB 0.848 39.820 39.000 -0.047 0.000 1.126 416 F HN 0.133 nan 8.300 nan 0.000 0.599 417 V N 7.721 127.140 119.914 -0.825 0.000 2.340 417 V HA 0.252 4.372 4.120 0.000 0.000 0.277 417 V C -0.600 174.767 176.094 -1.212 0.000 1.017 417 V CA -0.793 61.076 62.300 -0.718 0.000 0.820 417 V CB 0.584 32.253 31.823 -0.257 0.000 1.028 417 V HN 0.816 nan 8.190 nan 0.000 0.436 418 N N 4.378 122.331 118.700 -1.245 0.000 2.406 418 N HA 0.158 4.898 4.740 0.000 0.000 0.274 418 N C -0.425 174.920 175.510 -0.276 0.000 1.249 418 N CA 0.903 53.523 53.050 -0.717 0.000 0.951 418 N CB 0.603 39.001 38.487 -0.149 0.000 1.241 418 N HN 0.834 nan 8.380 nan 0.000 0.485 419 T N 3.962 118.417 114.554 -0.165 0.000 4.445 419 T HA 0.237 4.587 4.350 0.000 0.000 0.365 419 T C -3.061 171.628 174.700 -0.018 0.000 0.885 419 T CA -1.008 61.049 62.100 -0.072 0.000 0.987 419 T CB 0.620 69.434 68.868 -0.091 0.000 1.150 419 T HN 0.145 nan 8.240 nan 0.000 0.464 420 P HA 0.273 nan 4.420 nan 0.000 0.270 420 P C -2.445 174.852 177.300 -0.006 0.000 1.227 420 P CA -0.783 62.328 63.100 0.018 0.000 0.788 420 P CB -0.055 31.658 31.700 0.022 0.000 0.926 421 P HA 0.178 nan 4.420 nan 0.000 0.281 421 P C -0.532 176.776 177.300 0.013 0.000 1.252 421 P CA 0.164 63.263 63.100 -0.002 0.000 0.778 421 P CB 0.594 32.282 31.700 -0.020 0.000 0.895 422 L N 2.418 123.668 121.223 0.045 0.000 2.456 422 L HA 0.340 4.680 4.340 0.000 0.000 0.257 422 L C 0.579 177.465 176.870 0.028 0.000 1.162 422 L CA -1.109 53.785 54.840 0.090 0.000 0.808 422 L CB 0.774 42.937 42.059 0.172 0.000 1.136 422 L HN 0.154 nan 8.230 nan 0.000 0.466 423 V N 0.998 120.946 119.914 0.056 0.000 2.644 423 V HA 0.587 4.707 4.120 0.000 0.000 0.295 423 V C -0.201 175.827 176.094 -0.110 0.000 1.053 423 V CA -0.575 61.723 62.300 -0.002 0.000 0.987 423 V CB 1.161 33.026 31.823 0.072 0.000 1.006 423 V HN 0.930 nan 8.190 nan 0.000 0.472 424 K N 2.697 122.952 120.400 -0.242 0.000 2.818 424 K HA 0.449 4.769 4.320 0.000 0.000 0.287 424 K C -1.722 174.554 176.600 -0.540 0.000 1.061 424 K CA -1.145 54.936 56.287 -0.344 0.000 0.858 424 K CB 0.838 33.109 32.500 -0.381 0.000 1.456 424 K HN 0.436 nan 8.250 nan 0.000 0.364 425 L N 0.414 121.410 121.223 -0.379 0.000 2.397 425 L HA 0.334 4.674 4.340 0.000 0.000 0.271 425 L C -0.068 176.548 176.870 -0.424 0.000 1.148 425 L CA -0.483 54.166 54.840 -0.319 0.000 0.825 425 L CB -0.035 41.955 42.059 -0.115 0.000 1.117 425 L HN 0.661 nan 8.230 nan 0.000 0.456 426 W N 2.373 123.538 121.300 -0.224 0.000 3.239 426 W HA 0.271 4.931 4.660 0.000 0.000 0.368 426 W C -0.563 175.985 176.519 0.048 0.000 1.154 426 W CA -0.425 56.868 57.345 -0.087 0.000 1.860 426 W CB -0.238 29.219 29.460 -0.005 0.000 1.094 426 W HN 0.488 nan 8.180 nan 0.000 0.643 427 Y N -1.914 118.510 120.300 0.207 0.000 2.276 427 Y HA 0.349 4.899 4.550 0.000 0.000 0.321 427 Y C -1.287 174.690 175.900 0.128 0.000 1.375 427 Y CA -1.785 56.405 58.100 0.150 0.000 1.347 427 Y CB -0.086 38.463 38.460 0.149 0.000 1.287 427 Y HN -0.221 nan 8.280 nan 0.000 0.433 428 Q N 4.549 124.513 119.800 0.275 0.000 2.425 428 Q HA 0.495 4.835 4.340 0.000 0.000 0.254 428 Q C -0.491 175.632 176.000 0.206 0.000 1.032 428 Q CA -0.558 55.368 55.803 0.204 0.000 0.798 428 Q CB 1.565 30.373 28.738 0.117 0.000 1.210 428 Q HN 0.725 nan 8.270 nan 0.000 0.491 429 L N 2.301 123.663 121.223 0.231 0.000 2.559 429 L HA -0.035 4.305 4.340 0.000 0.000 0.282 429 L C 0.669 177.626 176.870 0.145 0.000 1.232 429 L CA 0.162 55.097 54.840 0.158 0.000 0.885 429 L CB 0.314 42.442 42.059 0.116 0.000 1.131 429 L HN 0.475 nan 8.230 nan 0.000 0.498 430 E N 4.058 124.359 120.200 0.168 0.000 2.465 430 E HA -0.065 4.286 4.350 0.000 0.000 0.260 430 E C 0.675 177.464 176.600 0.316 0.000 0.980 430 E CA 0.078 56.608 56.400 0.217 0.000 0.927 430 E CB 0.404 30.254 29.700 0.250 0.000 0.934 430 E HN 0.391 nan 8.360 nan 0.000 0.459 431 K N 1.151 121.678 120.400 0.213 0.000 2.417 431 K HA 0.126 4.446 4.320 0.000 0.000 0.196 431 K C 0.161 176.880 176.600 0.199 0.000 1.023 431 K CA 0.078 56.493 56.287 0.213 0.000 1.122 431 K CB 0.612 33.173 32.500 0.100 0.000 0.850 431 K HN 0.259 nan 8.250 nan 0.000 0.521 432 E N 0.723 120.960 120.200 0.062 0.000 2.412 432 E HA 0.425 4.775 4.350 0.000 0.000 0.279 432 E C -3.068 173.001 176.600 -0.886 0.000 0.984 432 E CA -2.336 53.855 56.400 -0.348 0.000 0.788 432 E CB 2.210 31.813 29.700 -0.161 0.000 1.277 432 E HN -0.207 nan 8.360 nan 0.000 0.455 433 P HA 0.276 nan 4.420 nan 0.000 0.271 433 P C -0.599 176.529 177.300 -0.287 0.000 1.216 433 P CA 0.134 62.759 63.100 -0.791 0.000 0.771 433 P CB 0.373 31.784 31.700 -0.483 0.000 0.864 434 I N 3.017 123.519 120.570 -0.113 0.000 2.322 434 I HA 0.094 4.264 4.170 0.000 0.000 0.292 434 I C 0.337 176.444 176.117 -0.016 0.000 1.060 434 I CA -0.729 60.554 61.300 -0.029 0.000 1.309 434 I CB 0.489 38.510 38.000 0.035 0.000 1.415 434 I HN 0.025 nan 8.210 nan 0.000 0.492 435 V N 5.607 125.506 119.914 -0.025 0.000 2.872 435 V HA 0.158 4.278 4.120 0.000 0.000 0.307 435 V C 1.233 177.330 176.094 0.006 0.000 1.072 435 V CA 0.284 62.576 62.300 -0.013 0.000 1.148 435 V CB 0.724 32.537 31.823 -0.018 0.000 0.954 435 V HN 1.119 nan 8.190 nan 0.000 0.490 436 G N 3.269 112.076 108.800 0.011 0.000 2.374 436 G HA2 0.183 4.143 3.960 0.000 0.000 0.289 436 G HA3 0.183 4.143 3.960 0.000 0.000 0.289 436 G C -0.034 174.884 174.900 0.031 0.000 1.004 436 G CA 0.204 45.314 45.100 0.017 0.000 1.292 436 G HN 1.919 nan 8.290 nan 0.000 0.502 437 A N 0.770 123.616 122.820 0.044 0.000 2.497 437 A HA 0.690 5.010 4.320 0.000 0.000 0.280 437 A C 0.114 177.752 177.584 0.090 0.000 1.065 437 A CA 0.098 52.178 52.037 0.073 0.000 0.781 437 A CB 0.868 19.917 19.000 0.081 0.000 1.289 437 A HN 0.849 nan 8.150 nan 0.000 0.415 438 E N 2.495 122.745 120.200 0.083 0.000 2.468 438 E HA -0.005 4.345 4.350 0.000 0.000 0.236 438 E C -0.189 176.445 176.600 0.056 0.000 1.240 438 E CA 0.357 56.763 56.400 0.010 0.000 0.965 438 E CB -0.262 29.396 29.700 -0.070 0.000 1.087 438 E HN 0.561 nan 8.360 nan 0.000 0.470 439 T N 4.987 119.600 114.554 0.098 0.000 2.736 439 T HA -0.041 4.309 4.350 0.000 0.000 0.275 439 T C -0.124 174.709 174.700 0.222 0.000 0.962 439 T CA 0.319 62.537 62.100 0.198 0.000 1.214 439 T CB -0.290 68.712 68.868 0.224 0.000 0.904 439 T HN 0.171 nan 8.240 nan 0.000 0.529 440 F N 2.219 122.236 119.950 0.111 0.000 2.370 440 F HA 0.423 4.950 4.527 0.000 0.000 0.324 440 F C 0.230 176.083 175.800 0.087 0.000 1.116 440 F CA -0.926 57.170 58.000 0.161 0.000 1.123 440 F CB 0.746 39.751 39.000 0.009 0.000 1.238 440 F HN 0.434 nan 8.300 nan 0.000 0.536 441 Y N 1.666 122.142 120.300 0.294 0.000 2.526 441 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 441 Y C -0.221 175.815 175.900 0.226 0.000 0.995 441 Y CA -1.237 56.973 58.100 0.184 0.000 1.304 441 Y CB 1.030 39.549 38.460 0.098 0.000 1.096 441 Y HN 0.364 nan 8.280 nan 0.000 0.499 442 V N -0.533 119.509 119.914 0.213 0.000 2.973 442 V HA 0.809 4.929 4.120 0.000 0.000 0.314 442 V C -0.353 175.821 176.094 0.134 0.000 1.066 442 V CA -0.281 62.141 62.300 0.203 0.000 1.021 442 V CB 2.162 34.056 31.823 0.120 0.000 1.076 442 V HN 0.665 nan 8.190 nan 0.000 0.462 443 D N -0.199 120.280 120.400 0.131 0.000 2.997 443 D HA 0.491 5.131 4.640 0.000 0.000 0.276 443 D C -0.893 175.461 176.300 0.089 0.000 1.141 443 D CA 0.359 54.412 54.000 0.088 0.000 0.727 443 D CB 1.617 42.450 40.800 0.056 0.000 1.306 443 D HN 1.357 nan 8.370 nan 0.000 0.439 444 G N -0.279 108.563 108.800 0.070 0.000 2.691 444 G HA2 0.742 4.702 3.960 0.000 0.000 0.298 444 G HA3 0.742 4.702 3.960 0.000 0.000 0.298 444 G C -1.577 173.358 174.900 0.058 0.000 1.471 444 G CA 0.246 45.388 45.100 0.069 0.000 0.912 444 G HN 0.539 nan 8.290 nan 0.000 0.553 445 A N 0.080 122.932 122.820 0.052 0.000 2.387 445 A HA 1.122 5.442 4.320 0.000 0.000 0.298 445 A C -0.075 177.537 177.584 0.046 0.000 1.165 445 A CA -0.202 51.865 52.037 0.050 0.000 0.814 445 A CB 1.825 20.857 19.000 0.054 0.000 1.357 445 A HN 2.537 nan 8.150 nan 0.000 0.443 446 A N 0.136 122.982 122.820 0.042 0.000 2.566 446 A HA 0.610 4.930 4.320 0.000 0.000 0.297 446 A C -0.972 176.631 177.584 0.031 0.000 1.059 446 A CA -0.449 51.609 52.037 0.035 0.000 0.691 446 A CB 0.863 19.882 19.000 0.032 0.000 1.282 446 A HN 0.929 nan 8.150 nan 0.000 0.401 447 N N 1.243 119.959 118.700 0.026 0.000 2.414 447 N HA 0.155 4.895 4.740 0.000 0.000 0.256 447 N C 1.102 176.622 175.510 0.018 0.000 1.029 447 N CA -0.403 52.660 53.050 0.022 0.000 0.948 447 N CB 0.676 39.175 38.487 0.020 0.000 1.102 447 N HN 0.739 nan 8.380 nan 0.000 0.496 448 R N 2.825 123.335 120.500 0.015 0.000 2.328 448 R HA -0.054 4.286 4.340 0.000 0.000 0.207 448 R C 0.387 176.693 176.300 0.010 0.000 1.056 448 R CA 1.157 57.264 56.100 0.011 0.000 1.016 448 R CB 0.007 30.312 30.300 0.008 0.000 0.872 448 R HN 0.634 nan 8.270 nan 0.000 0.471 449 E N 0.485 120.691 120.200 0.011 0.000 2.340 449 E HA -0.019 4.331 4.350 0.000 0.000 0.198 449 E C 1.082 177.688 176.600 0.011 0.000 0.961 449 E CA 1.136 57.542 56.400 0.010 0.000 0.905 449 E CB 0.798 30.503 29.700 0.009 0.000 0.884 449 E HN 0.542 nan 8.360 nan 0.000 0.491 450 T N -1.954 112.607 114.554 0.012 0.000 3.001 450 T HA 0.122 4.472 4.350 0.000 0.000 0.251 450 T C 0.773 175.481 174.700 0.014 0.000 1.040 450 T CA -0.303 61.804 62.100 0.013 0.000 0.985 450 T CB 0.330 69.206 68.868 0.014 0.000 1.011 450 T HN -0.178 nan 8.240 nan 0.000 0.509 451 K N 0.543 120.952 120.400 0.015 0.000 3.341 451 K HA -0.108 4.212 4.320 0.000 0.000 0.305 451 K C -0.081 176.530 176.600 0.019 0.000 1.270 451 K CA 0.416 56.712 56.287 0.016 0.000 0.897 451 K CB -2.665 29.844 32.500 0.014 0.000 1.264 451 K HN 0.538 nan 8.250 nan 0.000 0.468 452 L N -0.454 120.781 121.223 0.020 0.000 2.400 452 L HA 0.773 5.113 4.340 0.000 0.000 0.264 452 L C 1.056 177.942 176.870 0.027 0.000 1.061 452 L CA -0.224 54.630 54.840 0.023 0.000 0.799 452 L CB 1.764 43.836 42.059 0.021 0.000 1.240 452 L HN 0.210 nan 8.230 nan 0.000 0.461 453 G N 0.218 109.036 108.800 0.031 0.000 2.559 453 G HA2 0.501 4.461 3.960 0.000 0.000 0.291 453 G HA3 0.501 4.461 3.960 0.000 0.000 0.291 453 G C -1.974 172.950 174.900 0.040 0.000 1.424 453 G CA -0.605 44.517 45.100 0.036 0.000 0.786 453 G HN 0.392 nan 8.290 nan 0.000 0.485 454 K N -0.839 119.587 120.400 0.044 0.000 2.435 454 K HA 0.796 5.116 4.320 0.000 0.000 0.251 454 K C -0.962 175.674 176.600 0.060 0.000 0.954 454 K CA -0.757 55.558 56.287 0.047 0.000 0.820 454 K CB 2.714 35.236 32.500 0.037 0.000 1.292 454 K HN 0.903 nan 8.250 nan 0.000 0.436 455 A N 0.939 123.802 122.820 0.071 0.000 2.427 455 A HA 0.860 5.180 4.320 0.000 0.000 0.298 455 A C -0.751 176.902 177.584 0.115 0.000 1.036 455 A CA -0.318 51.776 52.037 0.095 0.000 0.701 455 A CB 1.845 20.911 19.000 0.110 0.000 1.250 455 A HN 0.795 nan 8.150 nan 0.000 0.412 456 G N -0.031 108.854 108.800 0.143 0.000 2.570 456 G HA2 0.766 4.726 3.960 0.000 0.000 0.310 456 G HA3 0.766 4.726 3.960 0.000 0.000 0.310 456 G C -1.106 173.974 174.900 0.300 0.000 1.266 456 G CA 0.368 45.579 45.100 0.184 0.000 0.825 456 G HN 2.044 nan 8.290 nan 0.000 0.483 457 Y N -3.651 116.718 120.300 0.115 0.000 2.953 457 Y HA 0.850 5.400 4.550 0.000 0.000 0.321 457 Y C -1.173 174.809 175.900 0.136 0.000 1.514 457 Y CA -0.996 57.204 58.100 0.167 0.000 1.091 457 Y CB 1.079 39.707 38.460 0.279 0.000 1.700 457 Y HN 1.244 nan 8.280 nan 0.000 0.436 458 V N 0.013 120.097 119.914 0.282 0.000 3.230 458 V HA 0.846 4.966 4.120 0.000 0.000 0.302 458 V C -1.452 174.745 176.094 0.172 0.000 1.421 458 V CA 0.090 62.439 62.300 0.081 0.000 1.065 458 V CB 2.172 33.993 31.823 -0.003 0.000 1.097 458 V HN 1.576 nan 8.190 nan 0.000 0.460 459 T N -0.477 114.059 114.554 -0.030 0.000 2.792 459 T HA 0.351 4.701 4.350 0.000 0.000 0.303 459 T C 0.129 174.759 174.700 -0.117 0.000 1.310 459 T CA -0.072 61.950 62.100 -0.129 0.000 1.007 459 T CB 1.345 69.963 68.868 -0.416 0.000 1.335 459 T HN 0.954 nan 8.240 nan 0.000 0.504 460 N N 0.016 118.665 118.700 -0.086 0.000 2.571 460 N HA -0.034 4.706 4.740 0.000 0.000 0.189 460 N C 0.485 175.949 175.510 -0.078 0.000 1.154 460 N CA 0.187 53.194 53.050 -0.073 0.000 0.907 460 N CB -0.227 38.251 38.487 -0.015 0.000 0.977 460 N HN 0.678 nan 8.380 nan 0.000 0.449 461 K N -0.522 119.818 120.400 -0.100 0.000 2.537 461 K HA 0.240 4.560 4.320 0.000 0.000 0.206 461 K C 0.662 177.215 176.600 -0.079 0.000 1.041 461 K CA 0.165 56.404 56.287 -0.080 0.000 1.090 461 K CB 0.471 32.922 32.500 -0.080 0.000 0.833 461 K HN 0.196 nan 8.250 nan 0.000 0.493 462 G N 2.428 111.174 108.800 -0.090 0.000 2.494 462 G HA2 -0.419 3.541 3.960 0.000 0.000 0.252 462 G HA3 -0.419 3.541 3.960 0.000 0.000 0.252 462 G C 0.391 175.242 174.900 -0.081 0.000 1.025 462 G CA 0.687 45.736 45.100 -0.084 0.000 0.638 462 G HN 0.479 nan 8.290 nan 0.000 0.544 463 R N 1.392 121.850 120.500 -0.070 0.000 2.695 463 R HA 0.040 4.380 4.340 0.000 0.000 0.304 463 R C 0.437 176.691 176.300 -0.076 0.000 0.836 463 R CA 0.991 57.069 56.100 -0.038 0.000 1.135 463 R CB 0.012 30.311 30.300 -0.002 0.000 0.882 463 R HN 0.581 nan 8.270 nan 0.000 0.413 464 Q N 4.224 123.952 119.800 -0.121 0.000 2.342 464 Q HA 0.421 4.761 4.340 0.000 0.000 0.267 464 Q C -1.410 174.408 176.000 -0.303 0.000 1.038 464 Q CA -0.724 54.927 55.803 -0.253 0.000 0.832 464 Q CB 1.730 30.368 28.738 -0.166 0.000 1.323 464 Q HN 0.645 nan 8.270 nan 0.000 0.448 465 K N 1.535 121.606 120.400 -0.548 0.000 2.597 465 K HA 0.561 4.882 4.320 0.000 0.000 0.282 465 K C -1.899 174.523 176.600 -0.297 0.000 0.975 465 K CA -0.611 55.462 56.287 -0.356 0.000 0.867 465 K CB 1.978 34.371 32.500 -0.178 0.000 1.465 465 K HN 0.474 nan 8.250 nan 0.000 0.417 466 V N -1.275 118.588 119.914 -0.085 0.000 3.147 466 V HA 0.738 4.858 4.120 0.000 0.000 0.299 466 V C -1.577 174.536 176.094 0.033 0.000 1.302 466 V CA -0.891 61.402 62.300 -0.012 0.000 1.015 466 V CB 1.723 33.530 31.823 -0.026 0.000 1.086 466 V HN 0.426 nan 8.190 nan 0.000 0.437 467 V N 2.078 122.027 119.914 0.057 0.000 2.709 467 V HA 0.623 4.743 4.120 0.000 0.000 0.308 467 V C -2.603 173.524 176.094 0.055 0.000 1.062 467 V CA -1.848 60.488 62.300 0.060 0.000 0.901 467 V CB 2.186 34.057 31.823 0.081 0.000 1.003 467 V HN 0.899 nan 8.190 nan 0.000 0.425 468 P HA 0.453 nan 4.420 nan 0.000 0.272 468 P C -1.095 176.233 177.300 0.047 0.000 1.230 468 P CA -0.183 62.941 63.100 0.040 0.000 0.788 468 P CB 0.618 32.338 31.700 0.033 0.000 0.949 469 L N 0.911 122.159 121.223 0.042 0.000 2.422 469 L HA 0.450 4.790 4.340 0.000 0.000 0.264 469 L C -0.323 176.569 176.870 0.035 0.000 0.984 469 L CA -0.556 54.310 54.840 0.044 0.000 0.819 469 L CB 2.490 44.579 42.059 0.050 0.000 1.330 469 L HN 0.243 nan 8.230 nan 0.000 0.410 470 T N 0.259 114.833 114.554 0.034 0.000 2.794 470 T HA 0.242 4.592 4.350 0.000 0.000 0.280 470 T C 0.510 175.226 174.700 0.026 0.000 0.987 470 T CA -0.412 61.704 62.100 0.027 0.000 0.993 470 T CB 1.173 70.056 68.868 0.026 0.000 0.939 470 T HN 0.730 nan 8.240 nan 0.000 0.449 471 N N -0.213 118.500 118.700 0.022 0.000 2.707 471 N HA -0.212 4.528 4.740 0.000 0.000 0.245 471 N C 0.621 176.144 175.510 0.022 0.000 1.103 471 N CA 1.718 54.780 53.050 0.020 0.000 0.882 471 N CB -1.462 37.036 38.487 0.018 0.000 1.160 471 N HN 0.749 nan 8.380 nan 0.000 0.587 472 T N -0.450 114.120 114.554 0.027 0.000 2.785 472 T HA 0.186 4.536 4.350 0.000 0.000 0.341 472 T C 0.862 175.576 174.700 0.024 0.000 1.093 472 T CA 0.887 63.006 62.100 0.031 0.000 1.103 472 T CB 0.307 69.199 68.868 0.040 0.000 1.011 472 T HN 0.412 nan 8.240 nan 0.000 0.549 473 T N 0.844 115.411 114.554 0.022 0.000 2.919 473 T HA 0.382 4.732 4.350 0.000 0.000 0.282 473 T C 1.247 175.951 174.700 0.007 0.000 1.020 473 T CA -0.828 61.275 62.100 0.005 0.000 0.994 473 T CB 0.895 69.752 68.868 -0.017 0.000 1.180 473 T HN 0.569 nan 8.240 nan 0.000 0.566 474 N N -0.217 118.477 118.700 -0.010 0.000 2.573 474 N HA -0.094 4.646 4.740 0.000 0.000 0.187 474 N C 1.147 176.651 175.510 -0.010 0.000 1.107 474 N CA 0.666 53.716 53.050 0.000 0.000 0.918 474 N CB 0.045 38.528 38.487 -0.006 0.000 0.966 474 N HN 0.445 nan 8.380 nan 0.000 0.448 475 Q N 0.588 120.360 119.800 -0.047 0.000 2.252 475 Q HA 0.117 4.457 4.340 0.000 0.000 0.195 475 Q C 1.725 177.791 176.000 0.111 0.000 0.974 475 Q CA 0.476 56.246 55.803 -0.054 0.000 0.846 475 Q CB -0.562 27.963 28.738 -0.355 0.000 0.943 475 Q HN 0.203 nan 8.270 nan 0.000 0.516 476 K N 1.031 121.483 120.400 0.088 0.000 2.242 476 K HA -0.199 4.122 4.320 0.000 0.000 0.206 476 K C 2.072 178.731 176.600 0.098 0.000 1.045 476 K CA 1.861 58.211 56.287 0.104 0.000 0.930 476 K CB -0.432 32.107 32.500 0.065 0.000 0.726 476 K HN 0.480 nan 8.250 nan 0.000 0.462 477 T N -0.345 114.261 114.554 0.087 0.000 2.564 477 T HA -0.221 4.129 4.350 0.000 0.000 0.259 477 T C 1.872 176.634 174.700 0.102 0.000 1.087 477 T CA 1.309 63.461 62.100 0.086 0.000 1.184 477 T CB -0.533 68.378 68.868 0.071 0.000 0.864 477 T HN 0.163 nan 8.240 nan 0.000 0.403 478 E N 1.485 121.751 120.200 0.111 0.000 2.136 478 E HA -0.189 4.161 4.350 0.000 0.000 0.208 478 E C 2.046 178.705 176.600 0.099 0.000 1.035 478 E CA 1.752 58.220 56.400 0.112 0.000 0.838 478 E CB -0.943 28.841 29.700 0.141 0.000 0.748 478 E HN 0.666 nan 8.360 nan 0.000 0.459 479 L N -0.153 121.135 121.223 0.108 0.000 1.943 479 L HA -0.248 4.092 4.340 0.000 0.000 0.215 479 L C 2.762 179.685 176.870 0.088 0.000 1.074 479 L CA 1.735 56.613 54.840 0.063 0.000 0.759 479 L CB -0.776 41.314 42.059 0.051 0.000 0.888 479 L HN 0.229 nan 8.230 nan 0.000 0.433 480 Q N -0.284 119.578 119.800 0.103 0.000 2.224 480 Q HA -0.317 4.023 4.340 0.000 0.000 0.213 480 Q C 2.201 178.317 176.000 0.193 0.000 0.998 480 Q CA 2.257 58.155 55.803 0.159 0.000 0.895 480 Q CB -0.458 28.357 28.738 0.130 0.000 0.926 480 Q HN 0.632 nan 8.270 nan 0.000 0.417 481 A N 0.288 123.189 122.820 0.136 0.000 1.898 481 A HA -0.076 4.244 4.320 0.000 0.000 0.214 481 A C 2.060 179.678 177.584 0.057 0.000 1.183 481 A CA 0.865 52.977 52.037 0.124 0.000 0.622 481 A CB -0.443 18.636 19.000 0.131 0.000 0.824 481 A HN 0.350 nan 8.150 nan 0.000 0.444 482 I N -1.500 119.095 120.570 0.040 0.000 2.493 482 I HA -0.199 3.971 4.170 0.000 0.000 0.254 482 I C 2.417 178.517 176.117 -0.028 0.000 1.160 482 I CA 1.260 62.539 61.300 -0.034 0.000 1.445 482 I CB -0.500 37.479 38.000 -0.036 0.000 1.086 482 I HN 0.502 nan 8.210 nan 0.000 0.433 483 Y N 2.395 122.638 120.300 -0.095 0.000 2.181 483 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 483 Y C 2.135 177.964 175.900 -0.119 0.000 1.146 483 Y CA 1.497 59.539 58.100 -0.095 0.000 1.164 483 Y CB -0.420 38.010 38.460 -0.049 0.000 0.982 483 Y HN 0.024 nan 8.280 nan 0.000 0.515 484 L N -0.174 120.888 121.223 -0.267 0.000 2.049 484 L HA -0.027 4.313 4.340 0.000 0.000 0.203 484 L C 2.770 179.377 176.870 -0.437 0.000 1.074 484 L CA 0.995 55.600 54.840 -0.390 0.000 0.749 484 L CB -1.350 40.618 42.059 -0.152 0.000 0.907 484 L HN 0.168 nan 8.230 nan 0.000 0.439 485 A N 0.328 122.829 122.820 -0.531 0.000 2.159 485 A HA -0.181 4.139 4.320 0.000 0.000 0.222 485 A C 2.190 179.250 177.584 -0.872 0.000 1.163 485 A CA 1.650 53.109 52.037 -0.963 0.000 0.664 485 A CB -0.750 17.727 19.000 -0.871 0.000 0.803 485 A HN 0.430 nan 8.150 nan 0.000 0.470 486 L N -1.188 119.726 121.223 -0.514 0.000 2.121 486 L HA -0.141 4.199 4.340 0.000 0.000 0.200 486 L C 2.890 179.582 176.870 -0.297 0.000 1.077 486 L CA 1.066 55.684 54.840 -0.369 0.000 0.766 486 L CB -0.939 40.976 42.059 -0.240 0.000 0.931 486 L HN 0.587 nan 8.230 nan 0.000 0.452 487 Q N 0.076 119.699 119.800 -0.295 0.000 2.226 487 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 487 Q C 0.300 176.196 176.000 -0.174 0.000 0.975 487 Q CA 1.650 57.318 55.803 -0.225 0.000 0.866 487 Q CB -0.460 28.105 28.738 -0.289 0.000 0.915 487 Q HN 0.386 nan 8.270 nan 0.000 0.440 488 D N 1.366 121.633 120.400 -0.221 0.000 2.434 488 D HA 0.094 4.735 4.640 0.000 0.000 0.232 488 D C -0.612 175.659 176.300 -0.049 0.000 1.166 488 D CA 0.130 54.069 54.000 -0.102 0.000 0.830 488 D CB 0.478 41.230 40.800 -0.081 0.000 0.960 488 D HN 0.319 nan 8.370 nan 0.000 0.497 489 S N -1.950 113.674 115.700 -0.128 0.000 2.564 489 S HA 0.786 5.256 4.470 0.000 0.000 0.274 489 S C 0.296 174.875 174.600 -0.034 0.000 1.124 489 S CA -0.984 57.184 58.200 -0.053 0.000 0.869 489 S CB 2.032 65.061 63.200 -0.284 0.000 1.105 489 S HN 0.013 nan 8.310 nan 0.000 0.472 490 G N 0.531 109.344 108.800 0.022 0.000 2.532 490 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 490 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 490 G C 0.624 175.526 174.900 0.003 0.000 1.349 490 G CA -0.997 44.110 45.100 0.012 0.000 1.038 490 G HN 0.630 nan 8.290 nan 0.000 0.518 491 L N -0.491 120.737 121.223 0.009 0.000 2.058 491 L HA -0.167 4.173 4.340 0.000 0.000 0.226 491 L C 1.524 178.404 176.870 0.016 0.000 1.089 491 L CA 1.720 56.567 54.840 0.012 0.000 0.799 491 L CB -0.654 41.417 42.059 0.021 0.000 0.900 491 L HN 0.523 nan 8.230 nan 0.000 0.442 492 E N -1.211 119.007 120.200 0.030 0.000 2.133 492 E HA 0.513 4.863 4.350 0.000 0.000 0.274 492 E C -0.719 175.918 176.600 0.061 0.000 0.930 492 E CA -0.424 56.001 56.400 0.042 0.000 0.770 492 E CB 1.900 31.628 29.700 0.047 0.000 1.104 492 E HN -0.066 nan 8.360 nan 0.000 0.403 493 V N 2.202 122.150 119.914 0.057 0.000 3.165 493 V HA 0.531 4.651 4.120 0.000 0.000 0.307 493 V C -0.214 175.958 176.094 0.129 0.000 1.281 493 V CA -1.012 61.341 62.300 0.087 0.000 1.056 493 V CB 2.030 33.824 31.823 -0.048 0.000 1.178 493 V HN 0.678 nan 8.190 nan 0.000 0.475 494 N N 0.790 119.589 118.700 0.165 0.000 3.560 494 N HA 0.319 5.059 4.740 0.000 0.000 0.183 494 N C -1.635 173.975 175.510 0.167 0.000 1.495 494 N CA -0.126 53.041 53.050 0.194 0.000 0.793 494 N CB 0.931 39.549 38.487 0.217 0.000 1.681 494 N HN 0.550 nan 8.380 nan 0.000 0.667 495 I N 0.978 121.569 120.570 0.035 0.000 2.440 495 I HA 0.381 4.551 4.170 0.000 0.000 0.294 495 I C 0.337 176.398 176.117 -0.094 0.000 0.995 495 I CA -0.813 60.475 61.300 -0.020 0.000 1.306 495 I CB 2.008 39.936 38.000 -0.120 0.000 1.407 495 I HN -0.068 nan 8.210 nan 0.000 0.501 496 V N 5.430 125.244 119.914 -0.167 0.000 2.495 496 V HA 0.587 4.708 4.120 0.000 0.000 0.298 496 V C -0.426 175.574 176.094 -0.157 0.000 1.031 496 V CA 0.049 62.205 62.300 -0.240 0.000 0.871 496 V CB 2.106 33.610 31.823 -0.531 0.000 0.988 496 V HN 0.860 nan 8.190 nan 0.000 0.432 497 T N 3.305 117.817 114.554 -0.071 0.000 2.903 497 T HA 0.371 4.722 4.350 0.000 0.000 0.299 497 T C 0.296 175.057 174.700 0.102 0.000 1.093 497 T CA 0.051 62.162 62.100 0.018 0.000 1.002 497 T CB 1.718 70.617 68.868 0.052 0.000 1.127 497 T HN 0.899 nan 8.240 nan 0.000 0.488 498 D N 1.270 121.734 120.400 0.107 0.000 2.277 498 D HA 0.046 4.686 4.640 0.000 0.000 0.209 498 D C 0.969 177.536 176.300 0.447 0.000 0.970 498 D CA 0.116 54.202 54.000 0.144 0.000 0.874 498 D CB -0.209 40.608 40.800 0.027 0.000 0.982 498 D HN 0.355 nan 8.370 nan 0.000 0.504 499 S N 0.123 115.985 115.700 0.270 0.000 2.510 499 S HA 0.036 4.506 4.470 0.000 0.000 0.279 499 S C 1.018 175.698 174.600 0.133 0.000 1.284 499 S CA -0.317 58.008 58.200 0.207 0.000 1.059 499 S CB 1.261 64.559 63.200 0.164 0.000 0.901 499 S HN 0.146 nan 8.310 nan 0.000 0.491 500 Q N 3.543 123.357 119.800 0.024 0.000 2.123 500 Q HA -0.066 4.274 4.340 0.000 0.000 0.196 500 Q C 1.357 177.328 176.000 -0.049 0.000 0.958 500 Q CA 1.101 56.804 55.803 -0.167 0.000 0.841 500 Q CB -0.345 28.229 28.738 -0.274 0.000 0.915 500 Q HN 0.958 nan 8.270 nan 0.000 0.455 501 Y N 1.938 122.190 120.300 -0.081 0.000 1.967 501 Y HA -0.402 4.148 4.550 0.000 0.000 0.260 501 Y C 2.233 178.100 175.900 -0.056 0.000 1.181 501 Y CA 2.040 60.111 58.100 -0.050 0.000 1.097 501 Y CB -0.787 37.664 38.460 -0.014 0.000 0.934 501 Y HN 0.088 nan 8.280 nan 0.000 0.492 502 A N -0.348 122.344 122.820 -0.212 0.000 1.969 502 A HA -0.091 4.229 4.320 0.000 0.000 0.218 502 A C 2.212 179.669 177.584 -0.212 0.000 1.169 502 A CA 1.424 53.261 52.037 -0.334 0.000 0.635 502 A CB -1.137 17.778 19.000 -0.141 0.000 0.810 502 A HN 0.616 nan 8.150 nan 0.000 0.445 503 L N 0.141 121.281 121.223 -0.138 0.000 1.994 503 L HA -0.007 4.333 4.340 0.000 0.000 0.208 503 L C 2.350 179.131 176.870 -0.148 0.000 1.071 503 L CA 2.511 57.273 54.840 -0.129 0.000 0.745 503 L CB -1.123 40.856 42.059 -0.133 0.000 0.892 503 L HN 0.260 nan 8.230 nan 0.000 0.431 504 G N -0.171 108.516 108.800 -0.189 0.000 2.418 504 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 504 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 504 G C 1.653 176.520 174.900 -0.054 0.000 1.158 504 G CA 1.135 46.126 45.100 -0.183 0.000 0.771 504 G HN 0.484 nan 8.290 nan 0.000 0.545 505 I N 0.535 121.016 120.570 -0.149 0.000 2.151 505 I HA -0.211 3.959 4.170 0.000 0.000 0.243 505 I C 2.715 178.808 176.117 -0.040 0.000 1.080 505 I CA 1.052 62.249 61.300 -0.172 0.000 1.339 505 I CB -0.244 37.458 38.000 -0.498 0.000 1.039 505 I HN 0.185 nan 8.210 nan 0.000 0.409 506 I N 0.307 120.844 120.570 -0.054 0.000 2.113 506 I HA -0.319 3.851 4.170 0.000 0.000 0.238 506 I C 2.449 178.670 176.117 0.173 0.000 1.070 506 I CA 1.446 62.773 61.300 0.045 0.000 1.332 506 I CB -0.533 37.455 38.000 -0.021 0.000 1.044 506 I HN 0.268 nan 8.210 nan 0.000 0.402 507 Q N 0.664 120.548 119.800 0.140 0.000 2.458 507 Q HA -0.200 4.140 4.340 0.000 0.000 0.215 507 Q C 2.076 178.320 176.000 0.407 0.000 0.989 507 Q CA 1.279 57.220 55.803 0.231 0.000 0.895 507 Q CB -0.324 28.501 28.738 0.146 0.000 0.934 507 Q HN 0.590 nan 8.270 nan 0.000 0.475 508 A N 0.477 123.552 122.820 0.426 0.000 2.167 508 A HA -0.119 4.201 4.320 0.000 0.000 0.214 508 A C 0.557 178.407 177.584 0.443 0.000 1.151 508 A CA 0.330 52.666 52.037 0.500 0.000 0.735 508 A CB 0.080 19.353 19.000 0.456 0.000 0.802 508 A HN 0.436 nan 8.150 nan 0.000 0.467 509 Q N -2.411 117.607 119.800 0.362 0.000 2.475 509 Q HA -0.145 4.195 4.340 0.000 0.000 0.280 509 Q C -2.148 173.940 176.000 0.146 0.000 1.234 509 Q CA 0.441 56.375 55.803 0.219 0.000 0.873 509 Q CB -2.347 26.503 28.738 0.187 0.000 1.256 509 Q HN 0.482 nan 8.270 nan 0.000 0.475 510 P HA -0.060 nan 4.420 nan 0.000 0.270 510 P C 0.187 177.590 177.300 0.172 0.000 1.227 510 P CA 0.734 63.949 63.100 0.192 0.000 0.788 510 P CB 0.374 32.198 31.700 0.207 0.000 0.926 511 D N -2.322 118.147 120.400 0.115 0.000 2.530 511 D HA 0.117 4.757 4.640 0.000 0.000 0.290 511 D C -0.423 175.880 176.300 0.005 0.000 1.398 511 D CA -0.097 53.932 54.000 0.050 0.000 0.848 511 D CB 0.058 40.880 40.800 0.038 0.000 1.279 511 D HN 0.025 nan 8.370 nan 0.000 0.483 512 K N 0.441 120.873 120.400 0.052 0.000 2.565 512 K HA 0.695 5.015 4.320 0.000 0.000 0.251 512 K C -1.492 175.153 176.600 0.074 0.000 0.956 512 K CA -0.508 55.800 56.287 0.035 0.000 0.809 512 K CB 2.152 34.668 32.500 0.027 0.000 1.267 512 K HN 0.033 nan 8.250 nan 0.000 0.438 513 S N 0.781 116.517 115.700 0.061 0.000 2.543 513 S HA 0.179 4.649 4.470 0.000 0.000 0.274 513 S C -0.059 174.562 174.600 0.036 0.000 1.149 513 S CA -0.508 57.742 58.200 0.085 0.000 0.866 513 S CB 1.743 65.087 63.200 0.239 0.000 1.111 513 S HN 0.673 nan 8.310 nan 0.000 0.457 514 E N 1.645 121.847 120.200 0.003 0.000 2.435 514 E HA 0.059 4.409 4.350 0.000 0.000 0.195 514 E C 0.361 176.974 176.600 0.021 0.000 1.029 514 E CA 0.205 56.606 56.400 0.001 0.000 0.865 514 E CB 0.166 29.857 29.700 -0.015 0.000 0.833 514 E HN 0.535 nan 8.360 nan 0.000 0.510 515 S N 0.974 116.712 115.700 0.063 0.000 2.429 515 S HA -0.012 4.458 4.470 0.000 0.000 0.292 515 S C 0.873 175.494 174.600 0.035 0.000 1.183 515 S CA -0.352 57.901 58.200 0.089 0.000 1.088 515 S CB 1.051 64.384 63.200 0.221 0.000 1.018 515 S HN 0.258 nan 8.310 nan 0.000 0.511 516 E N 4.989 125.190 120.200 0.000 0.000 2.045 516 E HA -0.237 4.113 4.350 0.000 0.000 0.212 516 E C 1.641 178.187 176.600 -0.090 0.000 1.039 516 E CA 2.313 58.689 56.400 -0.041 0.000 0.860 516 E CB -0.670 29.003 29.700 -0.046 0.000 0.776 516 E HN 0.825 nan 8.360 nan 0.000 0.467 517 L N -0.275 120.878 121.223 -0.117 0.000 1.991 517 L HA -0.276 4.064 4.340 0.000 0.000 0.221 517 L C 2.471 179.228 176.870 -0.188 0.000 1.079 517 L CA 2.002 56.709 54.840 -0.222 0.000 0.778 517 L CB -0.519 41.445 42.059 -0.158 0.000 0.893 517 L HN 0.190 nan 8.230 nan 0.000 0.437 518 V N 0.506 120.367 119.914 -0.089 0.000 2.439 518 V HA -0.371 3.749 4.120 0.000 0.000 0.253 518 V C 2.275 178.339 176.094 -0.050 0.000 1.074 518 V CA 2.037 64.296 62.300 -0.069 0.000 1.076 518 V CB -0.935 30.877 31.823 -0.020 0.000 0.664 518 V HN 0.552 nan 8.190 nan 0.000 0.461 519 N N 0.652 119.323 118.700 -0.048 0.000 2.000 519 N HA -0.215 4.525 4.740 0.000 0.000 0.198 519 N C 1.970 177.448 175.510 -0.053 0.000 1.057 519 N CA 2.028 55.052 53.050 -0.043 0.000 0.858 519 N CB -0.648 37.808 38.487 -0.052 0.000 1.057 519 N HN 0.671 nan 8.380 nan 0.000 0.423 520 Q N 1.090 120.838 119.800 -0.087 0.000 2.077 520 Q HA -0.130 4.210 4.340 0.000 0.000 0.206 520 Q C 2.327 178.336 176.000 0.015 0.000 0.989 520 Q CA 1.206 56.993 55.803 -0.026 0.000 0.853 520 Q CB -1.067 27.649 28.738 -0.035 0.000 0.907 520 Q HN 0.480 nan 8.270 nan 0.000 0.418 521 I N 1.085 121.643 120.570 -0.020 0.000 2.181 521 I HA -0.330 3.841 4.170 0.000 0.000 0.247 521 I C 2.570 178.642 176.117 -0.075 0.000 1.081 521 I CA 1.477 62.770 61.300 -0.012 0.000 1.340 521 I CB -0.477 37.491 38.000 -0.054 0.000 1.036 521 I HN 0.131 nan 8.210 nan 0.000 0.417 522 I N 0.285 120.826 120.570 -0.048 0.000 2.094 522 I HA -0.283 3.887 4.170 0.000 0.000 0.234 522 I C 2.698 178.788 176.117 -0.045 0.000 1.063 522 I CA 1.529 62.815 61.300 -0.022 0.000 1.328 522 I CB -0.729 37.344 38.000 0.122 0.000 1.058 522 I HN 0.287 nan 8.210 nan 0.000 0.400 523 E N 0.923 121.112 120.200 -0.019 0.000 2.164 523 E HA -0.384 3.966 4.350 0.000 0.000 0.206 523 E C 2.147 178.730 176.600 -0.029 0.000 1.032 523 E CA 2.123 58.507 56.400 -0.028 0.000 0.832 523 E CB -0.048 29.633 29.700 -0.031 0.000 0.742 523 E HN 0.389 nan 8.360 nan 0.000 0.460 524 Q N 0.243 120.020 119.800 -0.039 0.000 2.046 524 Q HA -0.047 4.293 4.340 0.000 0.000 0.200 524 Q C 2.312 178.248 176.000 -0.107 0.000 0.975 524 Q CA 1.431 57.201 55.803 -0.055 0.000 0.836 524 Q CB -0.164 28.548 28.738 -0.044 0.000 0.896 524 Q HN 0.394 nan 8.270 nan 0.000 0.428 525 L N -0.215 120.884 121.223 -0.207 0.000 2.261 525 L HA -0.157 4.183 4.340 0.000 0.000 0.216 525 L C 1.913 178.657 176.870 -0.209 0.000 1.114 525 L CA 0.740 55.369 54.840 -0.352 0.000 0.777 525 L CB -0.356 41.215 42.059 -0.813 0.000 0.910 525 L HN 0.275 nan 8.230 nan 0.000 0.440 526 I N -0.784 119.759 120.570 -0.044 0.000 2.480 526 I HA -0.185 3.985 4.170 0.000 0.000 0.251 526 I C 2.366 178.543 176.117 0.100 0.000 1.124 526 I CA 0.966 62.361 61.300 0.160 0.000 1.444 526 I CB -0.183 37.938 38.000 0.201 0.000 1.098 526 I HN 0.169 nan 8.210 nan 0.000 0.428 527 K N 0.856 121.277 120.400 0.035 0.000 2.103 527 K HA -0.037 4.284 4.320 0.000 0.000 0.204 527 K C 0.626 177.238 176.600 0.020 0.000 1.052 527 K CA 0.607 56.911 56.287 0.027 0.000 0.945 527 K CB 0.034 32.536 32.500 0.003 0.000 0.722 527 K HN 0.102 nan 8.250 nan 0.000 0.443 528 K N 1.378 121.775 120.400 -0.005 0.000 2.440 528 K HA -0.087 4.233 4.320 0.000 0.000 0.270 528 K C 0.802 177.417 176.600 0.025 0.000 0.980 528 K CA 0.536 56.818 56.287 -0.007 0.000 0.953 528 K CB 0.673 33.147 32.500 -0.043 0.000 0.925 528 K HN 0.212 nan 8.250 nan 0.000 0.497 529 E N 1.071 121.288 120.200 0.028 0.000 2.474 529 E HA -0.007 4.343 4.350 0.000 0.000 0.194 529 E C -0.628 176.002 176.600 0.050 0.000 1.041 529 E CA 0.512 56.938 56.400 0.043 0.000 0.874 529 E CB 0.477 30.199 29.700 0.037 0.000 0.914 529 E HN 0.321 nan 8.360 nan 0.000 0.498 530 K N -0.260 120.166 120.400 0.044 0.000 2.712 530 K HA 0.255 4.575 4.320 0.000 0.000 0.274 530 K C -1.941 174.688 176.600 0.048 0.000 1.025 530 K CA -0.471 55.850 56.287 0.056 0.000 0.904 530 K CB 2.229 34.764 32.500 0.058 0.000 1.392 530 K HN -0.131 nan 8.250 nan 0.000 0.392 531 V N 2.675 122.627 119.914 0.063 0.000 2.817 531 V HA 0.349 4.469 4.120 0.000 0.000 0.303 531 V C -1.581 174.581 176.094 0.114 0.000 1.151 531 V CA -0.928 61.404 62.300 0.054 0.000 0.929 531 V CB 1.881 33.685 31.823 -0.031 0.000 1.030 531 V HN 0.749 nan 8.190 nan 0.000 0.427 532 Y N 5.291 125.591 120.300 0.000 0.000 2.446 532 Y HA 0.875 5.425 4.550 0.000 0.000 0.338 532 Y C -1.211 174.686 175.900 -0.005 0.000 1.055 532 Y CA -1.319 56.786 58.100 0.008 0.000 1.101 532 Y CB 1.875 40.343 38.460 0.014 0.000 1.221 532 Y HN 0.577 nan 8.280 nan 0.000 0.460 533 L N 5.016 125.708 121.223 -0.886 0.000 2.476 533 L HA 0.869 5.209 4.340 0.000 0.000 0.269 533 L C -1.457 174.957 176.870 -0.759 0.000 0.965 533 L CA -0.479 54.002 54.840 -0.597 0.000 0.845 533 L CB 1.309 43.193 42.059 -0.292 0.000 1.259 533 L HN 0.800 nan 8.230 nan 0.000 0.403 534 A N 3.567 126.117 122.820 -0.451 0.000 2.386 534 A HA 0.844 5.164 4.320 0.000 0.000 0.308 534 A C -2.066 175.520 177.584 0.004 0.000 1.128 534 A CA -0.551 51.372 52.037 -0.189 0.000 0.789 534 A CB 1.178 20.180 19.000 0.003 0.000 1.325 534 A HN 0.798 nan 8.150 nan 0.000 0.437 535 W N 1.077 122.311 121.300 -0.111 0.000 2.736 535 W HA 0.608 5.268 4.660 0.000 0.000 0.335 535 W C -1.306 175.186 176.519 -0.045 0.000 1.059 535 W CA -0.628 56.667 57.345 -0.083 0.000 1.226 535 W CB 1.845 31.255 29.460 -0.083 0.000 1.416 535 W HN 0.880 nan 8.180 nan 0.000 0.505 536 V N 3.229 122.485 119.914 -1.096 0.000 2.686 536 V HA 0.569 4.689 4.120 0.000 0.000 0.306 536 V C -2.664 172.705 176.094 -1.209 0.000 1.065 536 V CA -3.006 58.651 62.300 -1.070 0.000 0.894 536 V CB 1.575 33.134 31.823 -0.439 0.000 1.004 536 V HN 0.514 nan 8.190 nan 0.000 0.424 537 P HA 0.153 nan 4.420 nan 0.000 0.250 537 P C 0.453 177.644 177.300 -0.181 0.000 1.161 537 P CA 0.931 63.756 63.100 -0.459 0.000 0.863 537 P CB -0.041 31.488 31.700 -0.284 0.000 0.827 538 A N 3.853 126.645 122.820 -0.047 0.000 2.507 538 A HA 0.032 4.352 4.320 0.000 0.000 0.235 538 A C 0.816 178.434 177.584 0.058 0.000 1.070 538 A CA 0.272 52.295 52.037 -0.023 0.000 0.768 538 A CB -0.541 18.471 19.000 0.021 0.000 1.011 538 A HN 0.709 nan 8.150 nan 0.000 0.502 539 H N -0.947 118.132 119.070 0.015 0.000 2.862 539 H HA -0.107 4.449 4.556 0.000 0.000 0.290 539 H C -0.058 175.271 175.328 0.003 0.000 1.211 539 H CA 1.621 57.678 56.048 0.014 0.000 1.140 539 H CB -0.689 29.088 29.762 0.024 0.000 1.341 539 H HN 0.677 nan 8.280 nan 0.000 0.392 540 K N 0.588 121.035 120.400 0.079 0.000 2.578 540 K HA 0.355 4.675 4.320 0.000 0.000 0.250 540 K C 0.174 176.782 176.600 0.012 0.000 0.955 540 K CA 0.069 56.379 56.287 0.039 0.000 0.825 540 K CB 1.164 33.669 32.500 0.009 0.000 1.151 540 K HN 0.291 nan 8.250 nan 0.000 0.432 541 G N 5.701 114.512 108.800 0.018 0.000 2.349 541 G HA2 0.042 4.002 3.960 0.000 0.000 0.279 541 G HA3 0.042 4.002 3.960 0.000 0.000 0.279 541 G C -0.071 174.824 174.900 -0.008 0.000 0.739 541 G CA 0.428 45.532 45.100 0.006 0.000 1.132 541 G HN 0.576 nan 8.290 nan 0.000 0.306 542 I N 1.376 121.941 120.570 -0.008 0.000 2.619 542 I HA 0.364 4.534 4.170 0.000 0.000 0.292 542 I C 0.950 177.070 176.117 0.005 0.000 1.100 542 I CA -1.147 60.149 61.300 -0.007 0.000 1.043 542 I CB 2.137 40.124 38.000 -0.020 0.000 1.239 542 I HN 0.510 nan 8.210 nan 0.000 0.420 543 G N 2.873 111.672 108.800 -0.001 0.000 2.187 543 G HA2 0.283 4.243 3.960 0.000 0.000 0.239 543 G HA3 0.283 4.243 3.960 0.000 0.000 0.239 543 G C 1.103 175.958 174.900 -0.076 0.000 1.200 543 G CA 0.661 45.734 45.100 -0.045 0.000 0.888 543 G HN 1.258 nan 8.290 nan 0.000 0.482 544 G N 2.394 111.029 108.800 -0.275 0.000 2.530 544 G HA2 -0.454 3.506 3.960 0.000 0.000 0.247 544 G HA3 -0.454 3.506 3.960 0.000 0.000 0.247 544 G C 1.576 176.485 174.900 0.016 0.000 1.067 544 G CA 1.127 45.897 45.100 -0.551 0.000 0.650 544 G HN 0.844 nan 8.290 nan 0.000 0.531 545 N N 1.254 120.054 118.700 0.165 0.000 2.004 545 N HA -0.116 4.624 4.740 0.000 0.000 0.196 545 N C 1.953 177.493 175.510 0.050 0.000 1.064 545 N CA 2.284 55.419 53.050 0.141 0.000 0.855 545 N CB -0.544 37.977 38.487 0.057 0.000 1.056 545 N HN 0.578 nan 8.380 nan 0.000 0.423 546 E N 1.234 121.440 120.200 0.011 0.000 2.237 546 E HA -0.338 4.013 4.350 0.000 0.000 0.249 546 E C 1.923 178.520 176.600 -0.005 0.000 1.035 546 E CA 3.072 59.470 56.400 -0.003 0.000 0.992 546 E CB -0.932 28.760 29.700 -0.013 0.000 0.899 546 E HN 0.515 nan 8.360 nan 0.000 0.525 547 Q N 0.008 119.793 119.800 -0.024 0.000 2.084 547 Q HA -0.267 4.073 4.340 0.000 0.000 0.215 547 Q C 2.424 178.417 176.000 -0.010 0.000 1.020 547 Q CA 2.677 58.462 55.803 -0.030 0.000 0.887 547 Q CB -1.447 27.253 28.738 -0.064 0.000 0.975 547 Q HN 0.406 nan 8.270 nan 0.000 0.413 548 V N 2.357 122.282 119.914 0.019 0.000 2.220 548 V HA -0.307 3.813 4.120 0.000 0.000 0.246 548 V C 2.333 178.441 176.094 0.025 0.000 1.049 548 V CA 2.374 64.701 62.300 0.044 0.000 1.003 548 V CB -1.205 30.691 31.823 0.120 0.000 0.634 548 V HN 0.458 nan 8.190 nan 0.000 0.444 549 D N 0.130 120.538 120.400 0.014 0.000 2.106 549 D HA -0.280 4.360 4.640 0.000 0.000 0.191 549 D C 2.163 178.466 176.300 0.005 0.000 0.997 549 D CA 2.190 56.183 54.000 -0.013 0.000 0.834 549 D CB -0.276 40.482 40.800 -0.069 0.000 0.956 549 D HN 0.397 nan 8.370 nan 0.000 0.448 550 K N -0.347 120.057 120.400 0.006 0.000 2.032 550 K HA -0.219 4.101 4.320 0.000 0.000 0.218 550 K C 2.336 178.940 176.600 0.006 0.000 1.054 550 K CA 1.825 58.118 56.287 0.010 0.000 0.941 550 K CB -0.386 32.115 32.500 0.000 0.000 0.720 550 K HN 0.246 nan 8.250 nan 0.000 0.449 551 L N 0.899 122.120 121.223 -0.004 0.000 1.951 551 L HA -0.179 4.161 4.340 0.000 0.000 0.222 551 L C 1.229 178.099 176.870 -0.000 0.000 1.078 551 L CA 1.238 56.071 54.840 -0.012 0.000 0.778 551 L CB -0.818 41.224 42.059 -0.028 0.000 0.893 551 L HN 0.148 nan 8.230 nan 0.000 0.436 552 V N -0.584 119.335 119.914 0.008 0.000 2.364 552 V HA 0.348 4.468 4.120 0.000 0.000 0.252 552 V C -0.056 176.054 176.094 0.026 0.000 1.075 552 V CA -0.353 61.959 62.300 0.019 0.000 1.033 552 V CB -0.398 31.443 31.823 0.030 0.000 1.116 552 V HN 0.399 nan 8.190 nan 0.000 0.488 553 S N 2.624 118.340 115.700 0.026 0.000 2.562 553 S HA 0.958 5.428 4.470 0.000 0.000 0.274 553 S C -0.586 174.032 174.600 0.030 0.000 1.160 553 S CA -0.051 58.169 58.200 0.034 0.000 0.933 553 S CB 1.647 64.869 63.200 0.036 0.000 1.100 553 S HN 2.085 nan 8.310 nan 0.000 0.468 554 A N 0.000 122.840 122.820 0.034 0.000 2.254 554 A HA 0.000 4.320 4.320 0.000 0.000 0.244 554 A CA 0.000 52.054 52.037 0.028 0.000 0.836 554 A CB 0.000 19.015 19.000 0.025 0.000 0.831 554 A HN 0.000 nan 8.150 nan 0.000 0.486