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 1uwb_1_B 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 CQYMDDLYVG SDLEIGQHRT DATA SEQUENCE KIEELRQHLL RWGLTTPDKK HQKEPPFLWM GYELHPDKWT VQPIVLPEKD DATA SEQUENCE SWTVNDIQKL VGKLNWASQI YPGIKVRQLS KLLRGTKALT EVIPLTEEAE DATA SEQUENCE LELAENREIL KEPVHGVYYD PSKDLIAEIQ KQGQGQWTYQ IYQEPFKNLK DATA SEQUENCE TGKYARMRGA HTNDVKQLTE AVQKITTESI VIWGKTPKFK LPIQKETWET DATA SEQUENCE WWTEYWQATW IPEWEFVNTP PLVKLWY 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 0.000 177.316 177.300 0.026 0.000 1.155 1 P CA 0.000 63.112 63.100 0.019 0.000 0.800 1 P CB 0.000 31.707 31.700 0.013 0.000 0.726 2 I N 0.962 121.545 120.570 0.022 0.000 2.707 2 I HA -0.187 3.983 4.170 -0.000 0.000 0.266 2 I C 0.843 176.979 176.117 0.031 0.000 1.215 2 I CA 1.652 62.967 61.300 0.025 0.000 1.442 2 I CB -0.701 37.311 38.000 0.020 0.000 1.108 2 I HN 0.288 nan 8.210 nan 0.000 0.464 3 S N 1.279 117.000 115.700 0.035 0.000 2.448 3 S HA 0.576 5.046 4.470 -0.000 0.000 0.320 3 S C -1.588 173.043 174.600 0.051 0.000 1.071 3 S CA -1.054 57.170 58.200 0.041 0.000 1.113 3 S CB 1.742 64.966 63.200 0.040 0.000 0.972 3 S HN 0.083 nan 8.310 nan 0.000 0.465 4 P HA 0.701 nan 4.420 nan 0.000 0.339 4 P C -0.563 176.779 177.300 0.069 0.000 1.229 4 P CA -0.743 62.397 63.100 0.067 0.000 0.786 4 P CB 0.927 32.667 31.700 0.066 0.000 1.800 5 I N -2.269 118.345 120.570 0.074 0.000 3.493 5 I HA 0.267 4.437 4.170 -0.000 0.000 0.315 5 I C -0.066 176.094 176.117 0.071 0.000 1.202 5 I CA -1.111 60.232 61.300 0.072 0.000 0.943 5 I CB 1.593 39.643 38.000 0.084 0.000 1.349 5 I HN 0.375 nan 8.210 nan 0.000 0.480 6 E N 0.137 120.378 120.200 0.068 0.000 2.849 6 E HA 0.520 4.870 4.350 -0.000 0.000 0.257 6 E C -0.581 176.071 176.600 0.086 0.000 1.306 6 E CA -0.461 55.980 56.400 0.068 0.000 1.058 6 E CB 0.483 30.217 29.700 0.055 0.000 1.249 6 E HN 0.575 nan 8.360 nan 0.000 0.638 7 T N -1.916 112.693 114.554 0.091 0.000 2.890 7 T HA 0.411 4.761 4.350 -0.000 0.000 0.295 7 T C -0.517 174.255 174.700 0.121 0.000 0.993 7 T CA -1.054 61.116 62.100 0.116 0.000 0.979 7 T CB 0.615 69.557 68.868 0.124 0.000 0.967 7 T HN 0.348 nan 8.240 nan 0.000 0.441 8 V N 6.642 126.639 119.914 0.139 0.000 2.434 8 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 8 V C -1.527 174.681 176.094 0.190 0.000 1.005 8 V CA -1.176 61.213 62.300 0.149 0.000 1.089 8 V CB -0.267 31.668 31.823 0.187 0.000 0.978 8 V HN 0.792 nan 8.190 nan 0.000 0.474 9 P HA 0.087 nan 4.420 nan 0.000 0.263 9 P C -0.217 177.231 177.300 0.247 0.000 1.276 9 P CA 0.221 63.426 63.100 0.176 0.000 0.986 9 P CB 0.420 32.201 31.700 0.135 0.000 1.105 10 V N 4.250 124.304 119.914 0.233 0.000 2.834 10 V HA 0.358 4.478 4.120 -0.000 0.000 0.301 10 V C 0.620 176.807 176.094 0.154 0.000 1.066 10 V CA 0.292 62.703 62.300 0.184 0.000 1.052 10 V CB 0.853 32.445 31.823 -0.386 0.000 1.021 10 V HN 0.447 nan 8.190 nan 0.000 0.480 11 K N 2.316 122.836 120.400 0.200 0.000 2.542 11 K HA 0.553 4.873 4.320 -0.000 0.000 0.259 11 K C -1.209 175.546 176.600 0.259 0.000 0.932 11 K CA -0.516 55.944 56.287 0.287 0.000 0.820 11 K CB 1.559 34.253 32.500 0.323 0.000 1.345 11 K HN 0.522 nan 8.250 nan 0.000 0.432 12 L N 1.938 123.304 121.223 0.238 0.000 2.476 12 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 12 L C 0.444 177.433 176.870 0.199 0.000 1.224 12 L CA 0.117 55.046 54.840 0.149 0.000 0.821 12 L CB 0.349 42.369 42.059 -0.065 0.000 1.101 12 L HN 0.742 nan 8.230 nan 0.000 0.488 13 K N 3.725 124.238 120.400 0.190 0.000 2.402 13 K HA 0.222 4.542 4.320 -0.000 0.000 0.285 13 K C -2.209 174.424 176.600 0.055 0.000 1.054 13 K CA -1.513 54.885 56.287 0.185 0.000 1.001 13 K CB -1.084 31.534 32.500 0.196 0.000 0.946 13 K HN 0.471 nan 8.250 nan 0.000 0.473 14 P HA -0.078 nan 4.420 nan 0.000 0.259 14 P C 0.957 178.241 177.300 -0.028 0.000 1.155 14 P CA 1.816 64.900 63.100 -0.027 0.000 0.759 14 P CB 0.325 31.969 31.700 -0.094 0.000 0.753 15 G N 2.022 110.819 108.800 -0.005 0.000 2.254 15 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.225 15 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.225 15 G C 0.162 175.066 174.900 0.006 0.000 1.003 15 G CA -0.229 44.871 45.100 -0.001 0.000 0.622 15 G HN 0.448 nan 8.290 nan 0.000 0.507 16 M N 0.940 120.541 119.600 0.002 0.000 2.368 16 M HA 0.673 5.153 4.480 -0.000 0.000 0.311 16 M C -0.077 176.209 176.300 -0.023 0.000 1.168 16 M CA -0.817 54.479 55.300 -0.005 0.000 1.044 16 M CB 1.015 33.610 32.600 -0.009 0.000 1.506 16 M HN 0.231 nan 8.290 nan 0.000 0.475 17 D N -0.377 120.008 120.400 -0.025 0.000 2.340 17 D HA 0.598 5.238 4.640 -0.000 0.000 0.243 17 D C -0.055 176.159 176.300 -0.145 0.000 0.988 17 D CA -0.130 53.856 54.000 -0.022 0.000 0.959 17 D CB 1.426 42.267 40.800 0.068 0.000 1.226 17 D HN 0.688 nan 8.370 nan 0.000 0.509 18 G N 1.090 109.713 108.800 -0.295 0.000 2.559 18 G HA2 0.262 4.222 3.960 -0.000 0.000 0.235 18 G HA3 0.262 4.222 3.960 -0.000 0.000 0.235 18 G C -2.180 172.551 174.900 -0.282 0.000 1.266 18 G CA -0.767 43.934 45.100 -0.666 0.000 0.847 18 G HN 0.428 nan 8.290 nan 0.000 0.583 19 P HA 0.278 nan 4.420 nan 0.000 0.275 19 P C -0.901 176.454 177.300 0.093 0.000 1.227 19 P CA -0.297 62.797 63.100 -0.009 0.000 0.781 19 P CB 1.264 32.973 31.700 0.014 0.000 0.906 20 K N 2.025 122.481 120.400 0.093 0.000 2.753 20 K HA 0.304 4.624 4.320 -0.000 0.000 0.185 20 K C -0.556 176.066 176.600 0.035 0.000 1.071 20 K CA -0.372 55.972 56.287 0.094 0.000 0.999 20 K CB 0.629 33.191 32.500 0.104 0.000 1.244 20 K HN 0.173 nan 8.250 nan 0.000 0.594 21 V N 0.525 120.451 119.914 0.021 0.000 2.863 21 V HA 0.382 4.502 4.120 -0.000 0.000 0.307 21 V C 0.295 176.334 176.094 -0.092 0.000 1.061 21 V CA -0.956 61.333 62.300 -0.019 0.000 1.024 21 V CB 1.293 33.126 31.823 0.017 0.000 1.049 21 V HN 0.354 nan 8.190 nan 0.000 0.471 22 K N 1.760 122.040 120.400 -0.200 0.000 2.213 22 K HA 0.358 4.678 4.320 -0.000 0.000 0.270 22 K C -0.506 175.831 176.600 -0.439 0.000 1.002 22 K CA -0.733 55.373 56.287 -0.301 0.000 0.868 22 K CB 1.570 33.847 32.500 -0.372 0.000 1.093 22 K HN 0.626 nan 8.250 nan 0.000 0.454 23 Q N 3.113 122.744 119.800 -0.282 0.000 2.263 23 Q HA -0.002 4.338 4.340 -0.000 0.000 0.270 23 Q C -1.207 174.677 176.000 -0.193 0.000 1.104 23 Q CA 0.205 55.874 55.803 -0.222 0.000 0.909 23 Q CB 0.171 28.830 28.738 -0.133 0.000 1.214 23 Q HN 0.301 nan 8.270 nan 0.000 0.400 24 W N 6.618 127.909 121.300 -0.015 0.000 2.193 24 W HA 0.199 4.859 4.660 0.000 0.000 0.338 24 W C -1.622 174.885 176.519 -0.020 0.000 1.310 24 W CA -1.430 55.937 57.345 0.036 0.000 1.243 24 W CB 0.226 29.780 29.460 0.156 0.000 1.165 24 W HN 0.557 nan 8.180 nan 0.000 0.566 25 P HA 0.257 nan 4.420 nan 0.000 0.279 25 P C -0.921 176.425 177.300 0.077 0.000 1.239 25 P CA 0.061 63.226 63.100 0.109 0.000 0.789 25 P CB 1.079 32.828 31.700 0.083 0.000 0.933 26 L N 0.548 121.771 121.223 0.001 0.000 2.279 26 L HA 0.570 4.910 4.340 -0.000 0.000 0.262 26 L C 1.112 177.933 176.870 -0.082 0.000 1.019 26 L CA -0.989 53.823 54.840 -0.047 0.000 0.823 26 L CB 1.346 43.371 42.059 -0.055 0.000 1.358 26 L HN 0.266 nan 8.230 nan 0.000 0.432 27 T N -1.228 113.259 114.554 -0.111 0.000 2.802 27 T HA -0.007 4.343 4.350 -0.000 0.000 0.305 27 T C 0.996 175.619 174.700 -0.127 0.000 1.053 27 T CA 0.193 62.225 62.100 -0.114 0.000 1.058 27 T CB 0.862 69.661 68.868 -0.115 0.000 0.988 27 T HN 0.818 nan 8.240 nan 0.000 0.539 28 E N 0.783 120.914 120.200 -0.114 0.000 2.031 28 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 28 E C 1.904 178.396 176.600 -0.180 0.000 0.994 28 E CA 1.641 57.966 56.400 -0.124 0.000 0.800 28 E CB -0.204 29.440 29.700 -0.093 0.000 0.752 28 E HN 0.870 nan 8.360 nan 0.000 0.447 29 E N 0.582 120.678 120.200 -0.173 0.000 2.147 29 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 29 E C 1.958 178.227 176.600 -0.552 0.000 1.005 29 E CA 1.524 57.776 56.400 -0.247 0.000 0.810 29 E CB 0.053 29.699 29.700 -0.091 0.000 0.736 29 E HN 0.152 nan 8.360 nan 0.000 0.460 30 K N 0.139 120.262 120.400 -0.462 0.000 2.007 30 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 30 K C 2.364 178.707 176.600 -0.427 0.000 1.047 30 K CA 1.318 57.263 56.287 -0.571 0.000 0.937 30 K CB -0.165 32.207 32.500 -0.213 0.000 0.718 30 K HN 0.218 nan 8.250 nan 0.000 0.438 31 I N 1.627 122.038 120.570 -0.265 0.000 2.087 31 I HA -0.387 3.783 4.170 -0.000 0.000 0.240 31 I C 2.255 178.242 176.117 -0.216 0.000 1.054 31 I CA 1.621 62.806 61.300 -0.192 0.000 1.311 31 I CB -0.414 37.501 38.000 -0.141 0.000 1.024 31 I HN 0.192 nan 8.210 nan 0.000 0.402 32 K N 0.728 120.981 120.400 -0.244 0.000 2.077 32 K HA -0.269 4.051 4.320 -0.000 0.000 0.213 32 K C 2.217 178.655 176.600 -0.269 0.000 1.051 32 K CA 1.919 58.069 56.287 -0.227 0.000 0.929 32 K CB -0.388 31.974 32.500 -0.230 0.000 0.715 32 K HN 0.412 nan 8.250 nan 0.000 0.451 33 A N 1.409 123.957 122.820 -0.453 0.000 1.851 33 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 33 A C 2.156 179.611 177.584 -0.216 0.000 1.195 33 A CA 1.600 53.360 52.037 -0.462 0.000 0.622 33 A CB -0.884 17.579 19.000 -0.894 0.000 0.831 33 A HN 0.217 nan 8.150 nan 0.000 0.444 34 L N 0.252 121.364 121.223 -0.185 0.000 2.129 34 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 34 L C 2.683 179.547 176.870 -0.010 0.000 1.087 34 L CA 1.457 56.260 54.840 -0.061 0.000 0.757 34 L CB -1.009 41.023 42.059 -0.046 0.000 0.896 34 L HN 0.513 nan 8.230 nan 0.000 0.434 35 V N -2.008 117.876 119.914 -0.049 0.000 2.261 35 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 35 V C 2.166 178.261 176.094 0.002 0.000 1.047 35 V CA 1.669 63.963 62.300 -0.010 0.000 1.015 35 V CB -0.621 31.172 31.823 -0.050 0.000 0.642 35 V HN 0.445 nan 8.190 nan 0.000 0.446 36 E N 0.471 120.645 120.200 -0.043 0.000 2.013 36 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 36 E C 2.234 178.817 176.600 -0.030 0.000 1.018 36 E CA 2.301 58.678 56.400 -0.039 0.000 0.834 36 E CB -0.436 29.230 29.700 -0.057 0.000 0.770 36 E HN 0.687 nan 8.360 nan 0.000 0.459 37 I N 0.959 121.513 120.570 -0.028 0.000 2.074 37 I HA -0.401 3.769 4.170 -0.000 0.000 0.238 37 I C 2.708 178.785 176.117 -0.066 0.000 1.037 37 I CA 1.351 62.634 61.300 -0.029 0.000 1.301 37 I CB -0.413 37.586 38.000 -0.001 0.000 1.016 37 I HN 0.253 nan 8.210 nan 0.000 0.400 38 C N 0.200 119.481 119.300 -0.032 0.000 2.437 38 C HA -0.104 4.356 4.460 -0.000 0.000 0.283 38 C C 2.895 177.729 174.990 -0.260 0.000 1.424 38 C CA 1.368 60.304 59.018 -0.137 0.000 1.782 38 C CB -1.321 26.479 27.740 0.099 0.000 1.833 38 C HN 0.572 nan 8.230 nan 0.000 0.532 39 T N 0.081 114.594 114.554 -0.068 0.000 2.812 39 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 39 T C 1.830 176.464 174.700 -0.109 0.000 1.042 39 T CA 0.950 63.022 62.100 -0.047 0.000 1.140 39 T CB -0.199 68.677 68.868 0.013 0.000 0.870 39 T HN 0.524 nan 8.240 nan 0.000 0.445 40 E N 1.212 121.348 120.200 -0.107 0.000 2.110 40 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 40 E C 2.108 178.607 176.600 -0.169 0.000 0.988 40 E CA 1.006 57.338 56.400 -0.114 0.000 0.804 40 E CB -0.237 29.404 29.700 -0.098 0.000 0.745 40 E HN 0.569 nan 8.360 nan 0.000 0.458 41 M N -0.010 119.448 119.600 -0.236 0.000 2.394 41 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 41 M C 2.211 178.333 176.300 -0.297 0.000 1.073 41 M CA 1.000 56.117 55.300 -0.306 0.000 1.111 41 M CB -0.170 32.200 32.600 -0.382 0.000 1.401 41 M HN 0.023 nan 8.290 nan 0.000 0.448 42 E N 1.331 121.348 120.200 -0.305 0.000 2.107 42 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 42 E C 1.973 178.492 176.600 -0.134 0.000 0.982 42 E CA 1.030 57.288 56.400 -0.236 0.000 0.809 42 E CB 0.147 29.745 29.700 -0.169 0.000 0.756 42 E HN 0.419 nan 8.360 nan 0.000 0.459 43 K N 0.763 121.090 120.400 -0.121 0.000 1.985 43 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 43 K C 1.291 177.839 176.600 -0.086 0.000 1.047 43 K CA 1.839 58.075 56.287 -0.084 0.000 0.932 43 K CB 0.010 32.464 32.500 -0.077 0.000 0.716 43 K HN 0.075 nan 8.250 nan 0.000 0.439 44 E N -0.302 119.830 120.200 -0.113 0.000 2.365 44 E HA 0.049 4.399 4.350 -0.000 0.000 0.188 44 E C 0.575 177.115 176.600 -0.101 0.000 1.102 44 E CA 0.244 56.582 56.400 -0.104 0.000 0.927 44 E CB 0.019 29.639 29.700 -0.132 0.000 1.073 44 E HN 0.643 nan 8.360 nan 0.000 0.467 45 G N 2.446 111.189 108.800 -0.096 0.000 2.271 45 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.283 45 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.283 45 G C 1.026 175.886 174.900 -0.067 0.000 1.002 45 G CA 1.545 46.601 45.100 -0.074 0.000 0.701 45 G HN 0.461 nan 8.290 nan 0.000 0.528 46 K N -0.296 120.036 120.400 -0.113 0.000 2.147 46 K HA 0.157 4.477 4.320 -0.000 0.000 0.205 46 K C 1.463 178.018 176.600 -0.075 0.000 1.049 46 K CA 1.407 57.650 56.287 -0.073 0.000 0.936 46 K CB -0.079 32.289 32.500 -0.220 0.000 0.722 46 K HN 0.843 nan 8.250 nan 0.000 0.446 47 I N -2.939 117.506 120.570 -0.209 0.000 3.074 47 I HA 0.472 4.642 4.170 -0.000 0.000 0.310 47 I C -1.321 174.663 176.117 -0.223 0.000 1.153 47 I CA -1.047 60.094 61.300 -0.265 0.000 0.993 47 I CB 2.720 40.435 38.000 -0.475 0.000 1.237 47 I HN -0.209 nan 8.210 nan 0.000 0.443 48 S N 1.867 117.492 115.700 -0.126 0.000 2.541 48 S HA 0.382 4.852 4.470 -0.000 0.000 0.271 48 S C -1.130 173.558 174.600 0.145 0.000 1.133 48 S CA -0.965 57.222 58.200 -0.022 0.000 0.876 48 S CB 1.806 65.000 63.200 -0.009 0.000 1.105 48 S HN 0.829 nan 8.310 nan 0.000 0.470 49 K N 2.040 122.576 120.400 0.226 0.000 2.412 49 K HA 0.331 4.651 4.320 -0.000 0.000 0.281 49 K C -0.688 175.886 176.600 -0.043 0.000 1.027 49 K CA -0.048 56.293 56.287 0.091 0.000 0.989 49 K CB -0.055 32.457 32.500 0.020 0.000 0.935 49 K HN 0.516 nan 8.250 nan 0.000 0.475 50 I N 1.121 121.617 120.570 -0.124 0.000 3.436 50 I HA 0.643 4.813 4.170 -0.000 0.000 0.296 50 I C 0.487 176.523 176.117 -0.136 0.000 1.143 50 I CA -0.980 60.247 61.300 -0.121 0.000 1.009 50 I CB 1.474 39.396 38.000 -0.130 0.000 1.301 50 I HN 0.681 nan 8.210 nan 0.000 0.503 51 G N -0.627 108.099 108.800 -0.123 0.000 2.788 51 G HA2 0.607 4.567 3.960 -0.000 0.000 0.293 51 G HA3 0.607 4.567 3.960 -0.000 0.000 0.293 51 G C -2.260 172.561 174.900 -0.131 0.000 1.305 51 G CA -1.257 43.771 45.100 -0.120 0.000 1.005 51 G HN 0.501 nan 8.290 nan 0.000 0.496 52 P HA -0.104 nan 4.420 nan 0.000 0.226 52 P C 1.219 178.440 177.300 -0.132 0.000 1.146 52 P CA 0.980 64.006 63.100 -0.123 0.000 0.773 52 P CB 0.220 31.860 31.700 -0.100 0.000 0.772 53 E N -0.096 120.028 120.200 -0.127 0.000 2.472 53 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 53 E C 0.286 176.770 176.600 -0.192 0.000 1.046 53 E CA 0.502 56.823 56.400 -0.131 0.000 0.871 53 E CB -0.756 28.881 29.700 -0.104 0.000 0.806 53 E HN 0.188 nan 8.360 nan 0.000 0.533 54 N N 1.386 119.952 118.700 -0.224 0.000 2.417 54 N HA 0.171 4.911 4.740 -0.000 0.000 0.274 54 N C -1.996 173.309 175.510 -0.342 0.000 0.987 54 N CA -2.193 50.656 53.050 -0.336 0.000 0.912 54 N CB 2.038 40.362 38.487 -0.270 0.000 1.177 54 N HN -0.199 nan 8.380 nan 0.000 0.490 55 P HA 0.139 nan 4.420 nan 0.000 0.260 55 P C -0.225 176.956 177.300 -0.199 0.000 1.222 55 P CA 0.193 63.100 63.100 -0.323 0.000 0.843 55 P CB 0.478 32.004 31.700 -0.291 0.000 1.159 56 Y N 1.643 121.912 120.300 -0.051 0.000 2.394 56 Y HA 0.400 4.950 4.550 -0.000 0.000 0.351 56 Y C 1.154 177.030 175.900 -0.040 0.000 1.272 56 Y CA -0.153 57.932 58.100 -0.026 0.000 1.508 56 Y CB -0.369 38.089 38.460 -0.005 0.000 1.369 56 Y HN -0.011 nan 8.280 nan 0.000 0.639 57 N N -1.689 117.118 118.700 0.178 0.000 3.340 57 N HA 0.377 5.117 4.740 -0.000 0.000 0.234 57 N C -2.069 173.478 175.510 0.061 0.000 1.196 57 N CA -0.491 52.607 53.050 0.080 0.000 0.958 57 N CB 1.402 39.895 38.487 0.009 0.000 1.608 57 N HN 0.586 nan 8.380 nan 0.000 0.515 58 T N 2.519 117.098 114.554 0.042 0.000 2.971 58 T HA 0.516 4.866 4.350 -0.000 0.000 0.304 58 T C -2.861 171.804 174.700 -0.058 0.000 1.038 58 T CA -0.767 61.322 62.100 -0.018 0.000 1.007 58 T CB 2.027 70.841 68.868 -0.090 0.000 1.055 58 T HN 0.307 nan 8.240 nan 0.000 0.451 59 P HA 0.209 nan 4.420 nan 0.000 0.267 59 P C -0.788 176.327 177.300 -0.308 0.000 1.195 59 P CA -0.302 62.714 63.100 -0.139 0.000 0.773 59 P CB 0.485 32.249 31.700 0.106 0.000 0.837 60 V N 1.828 121.366 119.914 -0.627 0.000 3.087 60 V HA 0.796 4.916 4.120 -0.000 0.000 0.306 60 V C -1.987 173.533 176.094 -0.957 0.000 1.187 60 V CA -0.728 61.247 62.300 -0.542 0.000 0.999 60 V CB 1.730 33.421 31.823 -0.220 0.000 1.049 60 V HN 0.287 nan 8.190 nan 0.000 0.431 61 F N 2.425 122.387 119.950 0.020 0.000 2.619 61 F HA 0.910 5.437 4.527 -0.000 0.000 0.308 61 F C 0.369 176.175 175.800 0.010 0.000 1.097 61 F CA -0.272 57.718 58.000 -0.016 0.000 0.953 61 F CB 1.880 40.818 39.000 -0.104 0.000 1.287 61 F HN 0.875 nan 8.300 nan 0.000 0.446 62 A N 2.736 125.679 122.820 0.205 0.000 2.310 62 A HA 0.861 5.181 4.320 -0.000 0.000 0.299 62 A C -0.711 177.070 177.584 0.329 0.000 1.147 62 A CA -0.553 51.666 52.037 0.304 0.000 0.818 62 A CB 0.704 19.881 19.000 0.295 0.000 1.096 62 A HN 0.934 nan 8.150 nan 0.000 0.495 63 I N -0.675 120.064 120.570 0.283 0.000 2.692 63 I HA 0.480 4.650 4.170 -0.000 0.000 0.293 63 I C -1.115 174.931 176.117 -0.118 0.000 1.200 63 I CA -0.795 60.529 61.300 0.039 0.000 1.036 63 I CB 2.134 40.176 38.000 0.070 0.000 1.258 63 I HN 0.546 nan 8.210 nan 0.000 0.421 64 K N 5.284 125.458 120.400 -0.377 0.000 2.219 64 K HA 0.282 4.602 4.320 -0.000 0.000 0.280 64 K C -0.434 176.042 176.600 -0.207 0.000 1.104 64 K CA -0.619 55.401 56.287 -0.444 0.000 0.925 64 K CB 0.813 32.923 32.500 -0.649 0.000 1.261 64 K HN 0.350 nan 8.250 nan 0.000 0.445 65 K N 1.910 122.238 120.400 -0.120 0.000 2.168 65 K HA 0.035 4.355 4.320 -0.000 0.000 0.258 65 K C -0.063 176.500 176.600 -0.062 0.000 1.010 65 K CA -0.041 56.205 56.287 -0.067 0.000 0.929 65 K CB 0.515 32.995 32.500 -0.034 0.000 0.998 65 K HN 0.414 nan 8.250 nan 0.000 0.479 66 K N 3.008 123.387 120.400 -0.034 0.000 3.451 66 K HA -0.307 4.013 4.320 -0.000 0.000 0.273 66 K C -1.217 175.357 176.600 -0.044 0.000 0.944 66 K CA 1.221 57.495 56.287 -0.022 0.000 0.734 66 K CB -1.317 31.168 32.500 -0.024 0.000 1.437 66 K HN 0.877 nan 8.250 nan 0.000 0.454 67 D N -0.175 120.196 120.400 -0.048 0.000 3.639 67 D HA -0.120 4.520 4.640 -0.000 0.000 0.253 67 D C -0.297 175.954 176.300 -0.082 0.000 1.049 67 D CA 1.393 55.359 54.000 -0.056 0.000 1.059 67 D CB -1.213 39.558 40.800 -0.049 0.000 0.953 67 D HN 0.482 nan 8.370 nan 0.000 0.420 68 S N 0.026 115.655 115.700 -0.118 0.000 3.365 68 S HA -0.261 4.209 4.470 -0.000 0.000 0.377 68 S C 0.800 175.289 174.600 -0.183 0.000 1.043 68 S CA 1.483 59.574 58.200 -0.183 0.000 1.101 68 S CB -0.970 62.141 63.200 -0.149 0.000 0.900 68 S HN 0.668 nan 8.310 nan 0.000 0.480 69 T N 2.219 116.685 114.554 -0.147 0.000 2.726 69 T HA 0.143 4.493 4.350 -0.000 0.000 0.294 69 T C 0.766 175.377 174.700 -0.149 0.000 1.013 69 T CA -0.389 61.647 62.100 -0.107 0.000 0.996 69 T CB 0.353 69.181 68.868 -0.066 0.000 1.016 69 T HN 0.177 nan 8.240 nan 0.000 0.529 70 K N 0.730 121.095 120.400 -0.058 0.000 2.527 70 K HA -0.042 4.278 4.320 -0.000 0.000 0.278 70 K C -0.013 176.596 176.600 0.014 0.000 0.981 70 K CA 0.287 56.584 56.287 0.017 0.000 1.009 70 K CB 0.231 32.797 32.500 0.110 0.000 0.895 70 K HN 0.476 nan 8.250 nan 0.000 0.493 71 W N 1.808 123.101 121.300 -0.013 0.000 2.517 71 W HA -0.141 4.519 4.660 0.000 0.000 0.345 71 W C 0.945 177.464 176.519 -0.001 0.000 1.222 71 W CA 0.393 57.731 57.345 -0.011 0.000 1.409 71 W CB 0.108 29.558 29.460 -0.018 0.000 1.223 71 W HN 0.266 nan 8.180 nan 0.000 0.610 72 R N 1.342 121.995 120.500 0.255 0.000 2.604 72 R HA 0.231 4.571 4.340 -0.000 0.000 0.281 72 R C -0.634 175.769 176.300 0.172 0.000 1.020 72 R CA -1.423 54.775 56.100 0.162 0.000 0.899 72 R CB 1.861 32.216 30.300 0.092 0.000 1.205 72 R HN 0.527 nan 8.270 nan 0.000 0.450 73 K N 2.719 123.199 120.400 0.134 0.000 2.185 73 K HA 0.428 4.748 4.320 -0.000 0.000 0.271 73 K C -0.867 175.801 176.600 0.113 0.000 1.013 73 K CA -0.323 56.027 56.287 0.106 0.000 0.943 73 K CB 0.820 33.352 32.500 0.053 0.000 0.998 73 K HN 0.533 nan 8.250 nan 0.000 0.468 74 L N 4.793 126.090 121.223 0.124 0.000 2.491 74 L HA 0.305 4.645 4.340 -0.000 0.000 0.267 74 L C -1.497 175.476 176.870 0.172 0.000 0.971 74 L CA -0.916 54.026 54.840 0.169 0.000 0.857 74 L CB 1.863 44.062 42.059 0.232 0.000 1.226 74 L HN 0.453 nan 8.230 nan 0.000 0.408 75 V N 2.867 122.806 119.914 0.042 0.000 2.465 75 V HA 0.130 4.250 4.120 -0.000 0.000 0.279 75 V C -0.001 176.093 176.094 -0.000 0.000 1.045 75 V CA -0.351 61.861 62.300 -0.146 0.000 0.938 75 V CB 1.628 33.078 31.823 -0.622 0.000 0.986 75 V HN 0.691 nan 8.190 nan 0.000 0.467 76 D N 3.324 123.810 120.400 0.143 0.000 2.455 76 D HA 0.154 4.794 4.640 -0.000 0.000 0.234 76 D C 0.478 176.838 176.300 0.099 0.000 1.224 76 D CA 0.024 54.194 54.000 0.283 0.000 0.999 76 D CB -0.001 41.134 40.800 0.559 0.000 1.072 76 D HN 0.408 nan 8.370 nan 0.000 0.514 77 F N 2.048 122.086 119.950 0.146 0.000 2.811 77 F HA 0.173 4.700 4.527 -0.000 0.000 0.301 77 F C 2.084 177.956 175.800 0.119 0.000 1.151 77 F CA 0.025 58.100 58.000 0.126 0.000 1.412 77 F CB -0.094 38.985 39.000 0.131 0.000 1.113 77 F HN 0.324 nan 8.300 nan 0.000 0.579 78 R N 0.231 120.882 120.500 0.252 0.000 2.196 78 R HA -0.316 4.024 4.340 -0.000 0.000 0.244 78 R C 2.093 178.489 176.300 0.159 0.000 1.121 78 R CA 2.358 58.551 56.100 0.155 0.000 0.930 78 R CB -0.568 29.767 30.300 0.057 0.000 0.890 78 R HN 0.195 nan 8.270 nan 0.000 0.435 79 E N 0.546 120.840 120.200 0.156 0.000 2.007 79 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 79 E C 1.848 178.537 176.600 0.149 0.000 0.999 79 E CA 1.257 57.735 56.400 0.129 0.000 0.811 79 E CB -0.441 29.321 29.700 0.103 0.000 0.762 79 E HN 0.159 nan 8.360 nan 0.000 0.450 80 L N 1.260 122.601 121.223 0.197 0.000 2.010 80 L HA -0.326 4.014 4.340 -0.000 0.000 0.219 80 L C 1.685 178.714 176.870 0.265 0.000 1.077 80 L CA 2.368 57.324 54.840 0.194 0.000 0.773 80 L CB -1.088 41.131 42.059 0.266 0.000 0.892 80 L HN 0.198 nan 8.230 nan 0.000 0.436 81 N N 0.178 119.076 118.700 0.329 0.000 2.037 81 N HA -0.238 4.502 4.740 -0.000 0.000 0.196 81 N C 1.720 177.327 175.510 0.161 0.000 1.034 81 N CA 2.019 55.217 53.050 0.245 0.000 0.861 81 N CB -0.447 38.138 38.487 0.162 0.000 1.039 81 N HN 0.456 nan 8.380 nan 0.000 0.427 82 K N 0.441 120.923 120.400 0.136 0.000 2.211 82 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 82 K C 1.658 178.320 176.600 0.104 0.000 1.047 82 K CA 0.907 57.255 56.287 0.103 0.000 0.935 82 K CB -0.058 32.491 32.500 0.082 0.000 0.728 82 K HN 0.311 nan 8.250 nan 0.000 0.452 83 R N -0.084 120.480 120.500 0.107 0.000 2.300 83 R HA 0.018 4.358 4.340 -0.000 0.000 0.199 83 R C 1.591 177.953 176.300 0.104 0.000 0.920 83 R CA 1.182 57.325 56.100 0.073 0.000 1.046 83 R CB 0.297 30.601 30.300 0.006 0.000 0.984 83 R HN 0.294 nan 8.270 nan 0.000 0.493 84 T N -3.015 111.633 114.554 0.158 0.000 3.409 84 T HA -0.073 4.277 4.350 -0.000 0.000 0.242 84 T C 1.708 176.506 174.700 0.163 0.000 1.000 84 T CA -0.442 61.746 62.100 0.147 0.000 1.180 84 T CB -0.365 68.605 68.868 0.170 0.000 1.210 84 T HN -0.154 nan 8.240 nan 0.000 0.373 85 Q N 1.677 121.527 119.800 0.083 0.000 2.290 85 Q HA -0.286 4.054 4.340 -0.000 0.000 0.211 85 Q C 1.497 177.594 176.000 0.161 0.000 0.991 85 Q CA 2.336 58.175 55.803 0.059 0.000 0.893 85 Q CB -0.631 28.052 28.738 -0.093 0.000 0.913 85 Q HN 0.627 nan 8.270 nan 0.000 0.428 86 D N -0.875 119.626 120.400 0.169 0.000 2.077 86 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 86 D C 1.468 177.884 176.300 0.193 0.000 0.983 86 D CA 1.262 55.355 54.000 0.154 0.000 0.841 86 D CB -0.421 40.460 40.800 0.135 0.000 0.992 86 D HN 0.299 nan 8.370 nan 0.000 0.450 87 F N -0.761 119.274 119.950 0.142 0.000 2.546 87 F HA -0.010 4.517 4.527 -0.000 0.000 0.298 87 F C 1.352 177.229 175.800 0.128 0.000 1.120 87 F CA 0.639 58.707 58.000 0.113 0.000 1.456 87 F CB -0.214 38.854 39.000 0.113 0.000 1.088 87 F HN 0.104 nan 8.300 nan 0.000 0.572 88 W N 1.598 122.837 121.300 -0.101 0.000 2.518 88 W HA -0.031 4.629 4.660 -0.000 0.000 0.273 88 W C 2.199 178.573 176.519 -0.242 0.000 1.247 88 W CA 1.508 58.736 57.345 -0.196 0.000 1.288 88 W CB -0.441 28.948 29.460 -0.117 0.000 1.107 88 W HN 0.293 nan 8.180 nan 0.000 0.586 89 E N -0.510 119.691 120.200 0.000 0.000 2.485 89 E HA -0.038 4.312 4.350 -0.000 0.000 0.194 89 E C 1.152 177.660 176.600 -0.154 0.000 1.098 89 E CA 0.573 56.938 56.400 -0.059 0.000 0.878 89 E CB -0.351 29.347 29.700 -0.004 0.000 0.939 89 E HN 0.125 nan 8.360 nan 0.000 0.503 90 V N 0.379 120.111 119.914 -0.303 0.000 3.471 90 V HA -0.067 4.053 4.120 -0.000 0.000 0.258 90 V C 1.955 177.803 176.094 -0.410 0.000 1.192 90 V CA 0.699 62.778 62.300 -0.368 0.000 1.116 90 V CB 0.547 32.027 31.823 -0.571 0.000 0.792 90 V HN 0.279 nan 8.190 nan 0.000 0.459 91 Q N 0.400 119.907 119.800 -0.489 0.000 2.339 91 Q HA 0.194 4.534 4.340 -0.000 0.000 0.193 91 Q C 1.654 177.453 176.000 -0.335 0.000 0.998 91 Q CA 0.669 56.197 55.803 -0.458 0.000 0.847 91 Q CB -0.137 28.202 28.738 -0.666 0.000 0.988 91 Q HN 0.471 nan 8.270 nan 0.000 0.558 92 L N 2.338 123.345 121.223 -0.360 0.000 2.798 92 L HA 0.107 4.447 4.340 -0.000 0.000 0.254 92 L C 0.613 177.407 176.870 -0.126 0.000 1.176 92 L CA -0.001 54.708 54.840 -0.218 0.000 0.991 92 L CB -0.687 41.265 42.059 -0.179 0.000 1.225 92 L HN 0.255 nan 8.230 nan 0.000 0.420 93 G N 1.583 110.303 108.800 -0.134 0.000 2.384 93 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.289 93 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.289 93 G C 0.387 175.257 174.900 -0.050 0.000 0.823 93 G CA -0.308 44.742 45.100 -0.084 0.000 1.740 93 G HN 0.320 nan 8.290 nan 0.000 0.422 94 I N 3.773 124.331 120.570 -0.020 0.000 2.662 94 I HA 0.037 4.207 4.170 -0.000 0.000 0.285 94 I C -1.472 174.647 176.117 0.003 0.000 1.161 94 I CA -1.343 59.959 61.300 0.004 0.000 1.415 94 I CB 0.484 38.515 38.000 0.053 0.000 1.385 94 I HN 0.280 nan 8.210 nan 0.000 0.552 95 P HA 0.069 nan 4.420 nan 0.000 0.271 95 P C -0.637 176.666 177.300 0.005 0.000 1.218 95 P CA -0.029 63.068 63.100 -0.005 0.000 0.780 95 P CB 0.398 32.081 31.700 -0.027 0.000 0.901 96 H N 3.681 122.712 119.070 -0.065 0.000 2.638 96 H HA 0.276 4.832 4.556 -0.000 0.000 0.317 96 H C -2.240 173.037 175.328 -0.085 0.000 1.006 96 H CA -1.969 54.024 56.048 -0.092 0.000 1.222 96 H CB 1.046 30.736 29.762 -0.121 0.000 1.419 96 H HN 0.318 nan 8.280 nan 0.000 0.489 97 P HA 0.201 nan 4.420 nan 0.000 0.280 97 P C 0.528 177.578 177.300 -0.417 0.000 1.300 97 P CA -0.260 62.628 63.100 -0.353 0.000 0.785 97 P CB 1.403 32.932 31.700 -0.286 0.000 0.874 98 A N 4.725 127.462 122.820 -0.139 0.000 1.834 98 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 98 A C 2.259 179.756 177.584 -0.145 0.000 1.203 98 A CA 1.960 53.948 52.037 -0.080 0.000 0.621 98 A CB -1.837 17.139 19.000 -0.040 0.000 0.841 98 A HN 0.581 nan 8.150 nan 0.000 0.446 99 G N -0.486 108.246 108.800 -0.113 0.000 2.697 99 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 99 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 99 G C 1.355 176.188 174.900 -0.111 0.000 1.083 99 G CA 1.394 46.436 45.100 -0.098 0.000 0.722 99 G HN 0.495 nan 8.290 nan 0.000 0.604 100 L N 1.598 122.731 121.223 -0.150 0.000 1.989 100 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 100 L C 3.054 179.844 176.870 -0.133 0.000 1.071 100 L CA 2.790 57.551 54.840 -0.131 0.000 0.749 100 L CB -0.509 41.452 42.059 -0.163 0.000 0.890 100 L HN 0.443 nan 8.230 nan 0.000 0.431 101 K N -0.244 120.031 120.400 -0.209 0.000 2.173 101 K HA -0.269 4.051 4.320 -0.000 0.000 0.207 101 K C 1.840 178.337 176.600 -0.172 0.000 1.046 101 K CA 2.069 58.196 56.287 -0.267 0.000 0.929 101 K CB -0.679 31.537 32.500 -0.472 0.000 0.720 101 K HN 0.446 nan 8.250 nan 0.000 0.453 102 K N 0.873 121.200 120.400 -0.122 0.000 2.148 102 K HA 0.018 4.338 4.320 -0.000 0.000 0.204 102 K C 0.812 177.410 176.600 -0.004 0.000 1.050 102 K CA 0.512 56.777 56.287 -0.037 0.000 0.942 102 K CB 0.007 32.490 32.500 -0.027 0.000 0.724 102 K HN 0.038 nan 8.250 nan 0.000 0.446 103 K N 1.704 122.092 120.400 -0.021 0.000 2.336 103 K HA -0.056 4.264 4.320 -0.000 0.000 0.262 103 K C 1.053 177.662 176.600 0.015 0.000 0.992 103 K CA 0.442 56.732 56.287 0.005 0.000 0.927 103 K CB 0.746 33.250 32.500 0.006 0.000 0.956 103 K HN -0.000 nan 8.250 nan 0.000 0.495 104 K N 0.427 120.843 120.400 0.027 0.000 2.031 104 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 104 K C -0.177 176.368 176.600 -0.092 0.000 1.049 104 K CA 1.018 57.320 56.287 0.025 0.000 0.939 104 K CB 0.266 32.797 32.500 0.051 0.000 0.717 104 K HN 0.420 nan 8.250 nan 0.000 0.438 105 S N 0.240 115.854 115.700 -0.144 0.000 2.575 105 S HA 0.451 4.921 4.470 -0.000 0.000 0.278 105 S C -1.352 173.204 174.600 -0.072 0.000 1.139 105 S CA -0.980 56.992 58.200 -0.381 0.000 0.954 105 S CB 2.497 65.241 63.200 -0.761 0.000 1.054 105 S HN 0.010 nan 8.310 nan 0.000 0.483 106 V N 2.417 122.297 119.914 -0.057 0.000 2.656 106 V HA 0.693 4.813 4.120 -0.000 0.000 0.307 106 V C -0.172 176.005 176.094 0.139 0.000 1.051 106 V CA -0.574 61.798 62.300 0.120 0.000 0.893 106 V CB 2.271 34.166 31.823 0.121 0.000 0.999 106 V HN 0.938 nan 8.190 nan 0.000 0.426 107 T N 2.642 117.306 114.554 0.183 0.000 2.942 107 T HA 0.756 5.106 4.350 -0.000 0.000 0.289 107 T C -0.617 174.081 174.700 -0.004 0.000 1.044 107 T CA -0.595 61.591 62.100 0.143 0.000 1.023 107 T CB 2.085 71.064 68.868 0.185 0.000 1.123 107 T HN 0.416 nan 8.240 nan 0.000 0.512 108 V N 2.204 122.077 119.914 -0.069 0.000 2.555 108 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 108 V C -0.755 175.196 176.094 -0.237 0.000 1.038 108 V CA -0.889 61.176 62.300 -0.391 0.000 0.887 108 V CB 1.462 33.005 31.823 -0.466 0.000 0.991 108 V HN 0.663 nan 8.190 nan 0.000 0.434 109 L N 2.636 123.681 121.223 -0.298 0.000 2.406 109 L HA 0.510 4.850 4.340 -0.000 0.000 0.272 109 L C -0.917 175.849 176.870 -0.174 0.000 0.980 109 L CA -0.529 54.208 54.840 -0.172 0.000 0.831 109 L CB 2.176 44.159 42.059 -0.127 0.000 1.253 109 L HN 0.617 nan 8.230 nan 0.000 0.406 110 D N 2.245 122.562 120.400 -0.138 0.000 2.339 110 D HA 0.218 4.858 4.640 -0.000 0.000 0.256 110 D C -0.174 176.071 176.300 -0.090 0.000 1.214 110 D CA -0.061 53.864 54.000 -0.125 0.000 0.877 110 D CB 1.320 42.043 40.800 -0.129 0.000 1.111 110 D HN 0.177 nan 8.370 nan 0.000 0.478 111 V N 4.619 124.494 119.914 -0.065 0.000 2.615 111 V HA 0.353 4.473 4.120 -0.000 0.000 0.308 111 V C 1.369 177.457 176.094 -0.011 0.000 1.257 111 V CA 0.045 62.320 62.300 -0.041 0.000 1.454 111 V CB 0.599 32.422 31.823 -0.000 0.000 1.537 111 V HN 0.759 nan 8.190 nan 0.000 0.566 112 G N -0.373 108.365 108.800 -0.103 0.000 2.576 112 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.210 112 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.210 112 G C 0.943 175.661 174.900 -0.304 0.000 1.143 112 G CA 0.153 45.111 45.100 -0.237 0.000 0.819 112 G HN 0.475 nan 8.290 nan 0.000 0.534 113 D N 1.518 121.792 120.400 -0.210 0.000 2.315 113 D HA -0.091 4.549 4.640 -0.000 0.000 0.211 113 D C 2.565 178.838 176.300 -0.046 0.000 0.977 113 D CA 0.908 54.850 54.000 -0.097 0.000 0.894 113 D CB 0.016 40.866 40.800 0.084 0.000 0.910 113 D HN 0.320 nan 8.370 nan 0.000 0.490 114 A N 0.799 123.541 122.820 -0.130 0.000 1.828 114 A HA -0.235 4.085 4.320 -0.000 0.000 0.215 114 A C 1.838 179.312 177.584 -0.184 0.000 1.203 114 A CA 1.248 53.133 52.037 -0.252 0.000 0.614 114 A CB -1.353 17.207 19.000 -0.735 0.000 0.844 114 A HN 0.175 nan 8.150 nan 0.000 0.445 115 Y N -0.755 119.283 120.300 -0.436 0.000 2.215 115 Y HA -0.276 4.274 4.550 -0.000 0.000 0.282 115 Y C 1.844 177.758 175.900 0.024 0.000 1.207 115 Y CA 1.227 59.194 58.100 -0.223 0.000 1.196 115 Y CB -1.214 37.084 38.460 -0.271 0.000 0.969 115 Y HN 0.309 nan 8.280 nan 0.000 0.528 116 F N 0.187 120.244 119.950 0.178 0.000 2.706 116 F HA -0.156 4.371 4.527 -0.000 0.000 0.295 116 F C 1.979 177.844 175.800 0.108 0.000 1.228 116 F CA 0.556 58.640 58.000 0.140 0.000 1.474 116 F CB -1.167 37.891 39.000 0.098 0.000 1.120 116 F HN 0.191 nan 8.300 nan 0.000 0.605 117 S N -2.393 113.470 115.700 0.272 0.000 3.066 117 S HA 0.136 4.606 4.470 -0.000 0.000 0.235 117 S C 0.546 175.251 174.600 0.175 0.000 0.995 117 S CA -0.176 58.138 58.200 0.189 0.000 0.835 117 S CB -0.471 62.818 63.200 0.149 0.000 0.814 117 S HN -0.162 nan 8.310 nan 0.000 0.594 118 V N 5.407 125.426 119.914 0.174 0.000 2.509 118 V HA 0.201 4.321 4.120 -0.000 0.000 0.297 118 V C -2.149 174.058 176.094 0.188 0.000 1.014 118 V CA -0.867 61.533 62.300 0.168 0.000 1.127 118 V CB -0.249 31.677 31.823 0.170 0.000 0.925 118 V HN 0.341 nan 8.190 nan 0.000 0.480 119 P HA 0.314 nan 4.420 nan 0.000 0.275 119 P C -0.722 176.688 177.300 0.183 0.000 1.270 119 P CA -0.441 62.759 63.100 0.166 0.000 0.791 119 P CB 0.562 32.341 31.700 0.131 0.000 1.089 120 L N -0.877 120.455 121.223 0.182 0.000 2.381 120 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 120 L C -0.331 176.644 176.870 0.176 0.000 0.997 120 L CA -0.303 54.654 54.840 0.194 0.000 0.818 120 L CB 1.107 43.294 42.059 0.213 0.000 1.310 120 L HN 0.447 nan 8.230 nan 0.000 0.416 121 D N 2.147 122.657 120.400 0.184 0.000 2.570 121 D HA 0.038 4.678 4.640 -0.000 0.000 0.243 121 D C 1.033 177.442 176.300 0.183 0.000 1.171 121 D CA 0.571 54.678 54.000 0.178 0.000 0.879 121 D CB 0.085 41.002 40.800 0.194 0.000 1.143 121 D HN 0.809 nan 8.370 nan 0.000 0.511 122 E N 0.639 120.921 120.200 0.137 0.000 2.339 122 E HA -0.223 4.127 4.350 -0.000 0.000 0.201 122 E C 0.222 176.884 176.600 0.103 0.000 1.015 122 E CA 1.294 57.758 56.400 0.107 0.000 0.841 122 E CB 0.117 29.866 29.700 0.081 0.000 0.754 122 E HN 0.719 nan 8.360 nan 0.000 0.508 123 D N -0.890 119.603 120.400 0.154 0.000 2.363 123 D HA 0.067 4.707 4.640 -0.000 0.000 0.214 123 D C 0.378 176.824 176.300 0.243 0.000 1.093 123 D CA 0.040 54.135 54.000 0.158 0.000 0.837 123 D CB 0.190 41.096 40.800 0.176 0.000 0.948 123 D HN 0.181 nan 8.370 nan 0.000 0.507 124 F N 0.950 120.946 119.950 0.075 0.000 2.711 124 F HA 0.190 4.717 4.527 -0.000 0.000 0.296 124 F C 2.039 177.814 175.800 -0.042 0.000 1.096 124 F CA -0.016 58.068 58.000 0.139 0.000 1.280 124 F CB 0.383 39.445 39.000 0.104 0.000 1.060 124 F HN -0.312 nan 8.300 nan 0.000 0.608 125 R N 0.707 121.223 120.500 0.025 0.000 2.154 125 R HA -0.232 4.108 4.340 -0.000 0.000 0.248 125 R C 2.107 178.283 176.300 -0.207 0.000 1.155 125 R CA 1.610 57.696 56.100 -0.024 0.000 0.979 125 R CB -0.461 29.875 30.300 0.059 0.000 0.869 125 R HN 0.232 nan 8.270 nan 0.000 0.452 126 K N 0.168 120.338 120.400 -0.384 0.000 2.127 126 K HA -0.250 4.069 4.320 -0.000 0.000 0.212 126 K C 1.648 177.960 176.600 -0.480 0.000 1.050 126 K CA 1.989 57.982 56.287 -0.489 0.000 0.929 126 K CB -0.157 31.931 32.500 -0.687 0.000 0.715 126 K HN 0.247 nan 8.250 nan 0.000 0.457 127 Y N -0.033 120.093 120.300 -0.289 0.000 2.395 127 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 127 Y C 2.369 178.150 175.900 -0.197 0.000 1.123 127 Y CA 1.230 59.058 58.100 -0.454 0.000 1.227 127 Y CB -0.901 36.955 38.460 -1.008 0.000 1.012 127 Y HN 0.147 nan 8.280 nan 0.000 0.552 128 T N -1.071 113.455 114.554 -0.048 0.000 3.219 128 T HA 0.109 4.459 4.350 -0.000 0.000 0.264 128 T C 0.945 175.871 174.700 0.377 0.000 1.178 128 T CA 0.228 62.468 62.100 0.234 0.000 1.057 128 T CB -1.062 68.030 68.868 0.374 0.000 0.919 128 T HN 0.298 nan 8.240 nan 0.000 0.545 129 A N 1.898 124.835 122.820 0.196 0.000 2.561 129 A HA 0.471 4.791 4.320 -0.000 0.000 0.251 129 A C 0.030 177.736 177.584 0.204 0.000 1.062 129 A CA -0.378 51.736 52.037 0.128 0.000 0.761 129 A CB -0.895 18.166 19.000 0.101 0.000 0.986 129 A HN 0.775 nan 8.150 nan 0.000 0.510 130 F N 0.193 120.160 119.950 0.030 0.000 2.591 130 F HA 0.781 5.308 4.527 -0.000 0.000 0.309 130 F C -0.343 175.432 175.800 -0.042 0.000 1.098 130 F CA -0.786 57.204 58.000 -0.017 0.000 0.937 130 F CB 1.306 40.307 39.000 0.002 0.000 1.250 130 F HN 0.291 nan 8.300 nan 0.000 0.447 131 T N 4.454 119.013 114.554 0.008 0.000 2.887 131 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 131 T C -1.039 173.649 174.700 -0.020 0.000 1.021 131 T CA -0.604 61.428 62.100 -0.114 0.000 1.000 131 T CB 1.916 70.706 68.868 -0.130 0.000 1.034 131 T HN 0.864 nan 8.240 nan 0.000 0.467 132 I N 3.261 123.786 120.570 -0.075 0.000 2.406 132 I HA 0.473 4.643 4.170 -0.000 0.000 0.290 132 I C -2.701 173.356 176.117 -0.099 0.000 0.999 132 I CA -3.086 58.185 61.300 -0.047 0.000 1.124 132 I CB 2.223 40.222 38.000 -0.000 0.000 1.289 132 I HN 0.346 nan 8.210 nan 0.000 0.441 133 P HA 0.062 nan 4.420 nan 0.000 0.268 133 P C -1.088 176.160 177.300 -0.086 0.000 1.204 133 P CA -0.083 62.967 63.100 -0.084 0.000 0.768 133 P CB 0.555 32.215 31.700 -0.067 0.000 0.842 134 S N 3.376 119.025 115.700 -0.084 0.000 2.420 134 S HA 0.388 4.858 4.470 -0.000 0.000 0.313 134 S C 0.340 174.900 174.600 -0.065 0.000 1.079 134 S CA -0.902 57.251 58.200 -0.080 0.000 1.104 134 S CB -0.395 62.756 63.200 -0.082 0.000 0.969 134 S HN 0.269 nan 8.310 nan 0.000 0.471 135 I N 3.021 123.553 120.570 -0.063 0.000 3.076 135 I HA -0.187 3.983 4.170 -0.000 0.000 0.321 135 I C 1.240 177.330 176.117 -0.044 0.000 1.216 135 I CA 0.733 62.001 61.300 -0.053 0.000 1.460 135 I CB -0.489 37.479 38.000 -0.054 0.000 1.313 135 I HN 1.003 nan 8.210 nan 0.000 0.546 136 N N 5.189 123.868 118.700 -0.035 0.000 2.725 136 N HA -0.259 4.481 4.740 -0.000 0.000 0.249 136 N C 0.120 175.610 175.510 -0.033 0.000 1.103 136 N CA 1.130 54.162 53.050 -0.029 0.000 0.707 136 N CB -0.878 37.593 38.487 -0.027 0.000 1.043 136 N HN 0.800 nan 8.380 nan 0.000 0.553 137 N N -1.181 117.495 118.700 -0.040 0.000 2.696 137 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 137 N C 0.311 175.793 175.510 -0.047 0.000 1.090 137 N CA 1.432 54.454 53.050 -0.046 0.000 0.716 137 N CB -0.962 37.500 38.487 -0.041 0.000 1.020 137 N HN 0.755 nan 8.380 nan 0.000 0.548 138 E N -0.651 119.521 120.200 -0.047 0.000 2.158 138 E HA -0.015 4.335 4.350 -0.000 0.000 0.191 138 E C 0.374 176.942 176.600 -0.053 0.000 0.982 138 E CA 0.991 57.363 56.400 -0.046 0.000 0.823 138 E CB 0.233 29.907 29.700 -0.043 0.000 0.766 138 E HN 0.387 nan 8.360 nan 0.000 0.468 139 T N 0.736 115.253 114.554 -0.062 0.000 2.950 139 T HA 0.188 4.538 4.350 -0.000 0.000 0.288 139 T C -2.096 172.555 174.700 -0.081 0.000 1.035 139 T CA -1.556 60.501 62.100 -0.072 0.000 1.028 139 T CB 1.559 70.380 68.868 -0.078 0.000 1.109 139 T HN -0.078 nan 8.240 nan 0.000 0.514 140 P HA 0.160 nan 4.420 nan 0.000 0.249 140 P C 0.632 177.858 177.300 -0.123 0.000 1.241 140 P CA 0.300 63.340 63.100 -0.101 0.000 0.781 140 P CB -0.555 31.084 31.700 -0.101 0.000 1.088 141 G N 1.122 109.844 108.800 -0.129 0.000 2.764 141 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.686 141 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.686 141 G C -0.456 174.317 174.900 -0.212 0.000 1.258 141 G CA -0.782 44.226 45.100 -0.153 0.000 0.846 141 G HN 0.207 nan 8.290 nan 0.000 0.596 142 I N 1.958 122.374 120.570 -0.257 0.000 2.379 142 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 142 I C 1.122 176.920 176.117 -0.531 0.000 1.063 142 I CA -0.043 61.007 61.300 -0.417 0.000 1.351 142 I CB 0.679 38.391 38.000 -0.480 0.000 1.410 142 I HN 0.325 nan 8.210 nan 0.000 0.505 143 R N 5.872 126.044 120.500 -0.547 0.000 2.246 143 R HA 0.478 4.818 4.340 -0.000 0.000 0.332 143 R C -1.144 174.777 176.300 -0.630 0.000 0.974 143 R CA -0.522 55.255 56.100 -0.538 0.000 0.837 143 R CB 1.140 31.235 30.300 -0.342 0.000 1.145 143 R HN 0.417 nan 8.270 nan 0.000 0.467 144 Y N 0.643 120.473 120.300 -0.784 0.000 2.654 144 Y HA 0.416 4.966 4.550 -0.000 0.000 0.328 144 Y C 0.534 175.965 175.900 -0.781 0.000 1.174 144 Y CA -0.821 56.798 58.100 -0.801 0.000 1.293 144 Y CB 1.204 39.107 38.460 -0.927 0.000 1.464 144 Y HN 0.428 nan 8.280 nan 0.000 0.559 145 Q N -1.051 118.655 119.800 -0.158 0.000 2.687 145 Q HA 0.472 4.812 4.340 -0.000 0.000 0.305 145 Q C -2.118 174.017 176.000 0.226 0.000 1.006 145 Q CA -0.832 55.007 55.803 0.060 0.000 0.763 145 Q CB 2.250 31.002 28.738 0.024 0.000 1.506 145 Q HN 0.626 nan 8.270 nan 0.000 0.459 146 Y N 0.367 120.811 120.300 0.240 0.000 2.429 146 Y HA 0.339 4.889 4.550 -0.000 0.000 0.342 146 Y C -0.007 175.979 175.900 0.143 0.000 1.004 146 Y CA -0.190 58.048 58.100 0.230 0.000 1.075 146 Y CB 1.856 40.469 38.460 0.256 0.000 1.214 146 Y HN 0.718 nan 8.280 nan 0.000 0.455 147 N N 0.079 118.955 118.700 0.293 0.000 2.397 147 N HA 0.082 4.822 4.740 -0.000 0.000 0.190 147 N C 0.081 175.735 175.510 0.241 0.000 1.099 147 N CA 0.483 53.655 53.050 0.202 0.000 0.876 147 N CB 0.730 39.283 38.487 0.111 0.000 1.143 147 N HN 0.386 nan 8.380 nan 0.000 0.468 148 V N -1.949 118.164 119.914 0.332 0.000 4.876 148 V HA 0.499 4.619 4.120 -0.000 0.000 0.280 148 V C -0.088 176.216 176.094 0.350 0.000 1.427 148 V CA -0.960 61.536 62.300 0.327 0.000 0.805 148 V CB 0.254 32.284 31.823 0.345 0.000 1.337 148 V HN -0.135 nan 8.190 nan 0.000 0.439 149 L N 3.027 124.464 121.223 0.357 0.000 2.257 149 L HA 0.481 4.821 4.340 -0.000 0.000 0.290 149 L C -2.405 174.575 176.870 0.184 0.000 1.044 149 L CA -1.617 53.415 54.840 0.320 0.000 0.810 149 L CB 1.721 44.025 42.059 0.408 0.000 1.193 149 L HN 0.520 nan 8.230 nan 0.000 0.425 150 P HA 0.085 nan 4.420 nan 0.000 0.281 150 P C -0.071 177.034 177.300 -0.325 0.000 1.286 150 P CA -0.312 62.544 63.100 -0.407 0.000 0.772 150 P CB 1.166 32.405 31.700 -0.770 0.000 0.862 151 Q N 2.953 122.554 119.800 -0.333 0.000 2.156 151 Q HA -0.187 4.153 4.340 -0.000 0.000 0.211 151 Q C 2.196 178.020 176.000 -0.294 0.000 0.995 151 Q CA 2.398 57.916 55.803 -0.476 0.000 0.877 151 Q CB -0.726 27.811 28.738 -0.335 0.000 0.920 151 Q HN 0.671 nan 8.270 nan 0.000 0.416 152 G N -0.293 108.523 108.800 0.027 0.000 2.448 152 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 152 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 152 G C -0.083 174.702 174.900 -0.192 0.000 1.135 152 G CA -0.362 44.862 45.100 0.206 0.000 0.784 152 G HN 0.279 nan 8.290 nan 0.000 0.543 153 W N 2.432 123.081 121.300 -1.084 0.000 2.397 153 W HA 0.304 4.964 4.660 -0.000 0.000 0.327 153 W C 1.230 177.477 176.519 -0.454 0.000 1.421 153 W CA -0.808 55.915 57.345 -1.036 0.000 1.288 153 W CB 0.629 29.447 29.460 -1.070 0.000 1.312 153 W HN -0.030 nan 8.180 nan 0.000 0.559 154 K N 3.312 123.336 120.400 -0.625 0.000 2.362 154 K HA -0.067 4.253 4.320 -0.000 0.000 0.200 154 K C 2.013 178.093 176.600 -0.867 0.000 1.046 154 K CA 1.107 57.067 56.287 -0.546 0.000 0.952 154 K CB -0.115 32.217 32.500 -0.280 0.000 0.753 154 K HN 0.727 nan 8.250 nan 0.000 0.466 155 G N 0.247 107.789 108.800 -2.098 0.000 2.572 155 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 155 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 155 G C 1.385 175.567 174.900 -1.196 0.000 1.133 155 G CA 0.250 44.002 45.100 -2.246 0.000 0.791 155 G HN 0.133 nan 8.290 nan 0.000 0.538 156 S N 1.498 116.795 115.700 -0.671 0.000 2.345 156 S HA -0.025 4.445 4.470 -0.000 0.000 0.219 156 S C 0.198 174.975 174.600 0.294 0.000 1.031 156 S CA 1.227 59.492 58.200 0.108 0.000 0.984 156 S CB -0.692 62.735 63.200 0.379 0.000 0.874 156 S HN 0.350 nan 8.310 nan 0.000 0.451 157 P HA -0.084 nan 4.420 nan 0.000 0.215 157 P C 1.375 178.770 177.300 0.159 0.000 1.153 157 P CA 1.568 64.895 63.100 0.379 0.000 0.853 157 P CB -0.137 31.730 31.700 0.279 0.000 0.788 158 A N 0.502 123.360 122.820 0.064 0.000 1.859 158 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 158 A C 2.458 180.069 177.584 0.044 0.000 1.198 158 A CA 1.858 53.917 52.037 0.037 0.000 0.629 158 A CB -1.652 17.370 19.000 0.036 0.000 0.830 158 A HN 0.099 nan 8.150 nan 0.000 0.446 159 I N -1.984 118.636 120.570 0.082 0.000 2.069 159 I HA -0.272 3.898 4.170 -0.000 0.000 0.237 159 I C 2.343 178.480 176.117 0.033 0.000 1.053 159 I CA 2.019 63.374 61.300 0.091 0.000 1.311 159 I CB -0.496 37.599 38.000 0.157 0.000 1.030 159 I HN 0.441 nan 8.210 nan 0.000 0.398 160 F N 1.926 121.793 119.950 -0.138 0.000 2.323 160 F HA -0.285 4.242 4.527 -0.000 0.000 0.301 160 F C 2.432 178.137 175.800 -0.158 0.000 1.060 160 F CA 1.437 59.296 58.000 -0.235 0.000 1.398 160 F CB -0.517 38.144 39.000 -0.566 0.000 1.075 160 F HN 0.168 nan 8.300 nan 0.000 0.540 161 Q N -0.105 119.584 119.800 -0.186 0.000 2.142 161 Q HA -0.304 4.036 4.340 -0.000 0.000 0.213 161 Q C 2.349 178.131 176.000 -0.362 0.000 1.004 161 Q CA 2.337 58.006 55.803 -0.223 0.000 0.883 161 Q CB -0.598 28.076 28.738 -0.107 0.000 0.939 161 Q HN 0.449 nan 8.270 nan 0.000 0.413 162 S N 0.520 116.032 115.700 -0.314 0.000 2.460 162 S HA -0.277 4.193 4.470 -0.000 0.000 0.241 162 S C 2.053 176.418 174.600 -0.392 0.000 1.051 162 S CA 1.691 59.720 58.200 -0.285 0.000 1.223 162 S CB -0.691 62.385 63.200 -0.207 0.000 1.160 162 S HN 0.376 nan 8.310 nan 0.000 0.424 163 S N 1.264 116.636 115.700 -0.546 0.000 2.359 163 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 163 S C 1.942 176.195 174.600 -0.578 0.000 1.038 163 S CA 1.584 59.468 58.200 -0.528 0.000 1.051 163 S CB -0.528 62.372 63.200 -0.499 0.000 0.944 163 S HN 0.265 nan 8.310 nan 0.000 0.433 164 M N 1.733 120.706 119.600 -1.045 0.000 2.124 164 M HA -0.195 4.285 4.480 -0.000 0.000 0.253 164 M C 2.081 178.246 176.300 -0.225 0.000 1.077 164 M CA 1.858 56.869 55.300 -0.481 0.000 1.085 164 M CB -2.172 30.228 32.600 -0.333 0.000 1.320 164 M HN 0.347 nan 8.290 nan 0.000 0.404 165 T N 0.124 114.529 114.554 -0.247 0.000 2.544 165 T HA -0.253 4.097 4.350 -0.000 0.000 0.264 165 T C 1.878 176.501 174.700 -0.129 0.000 1.096 165 T CA 2.207 64.215 62.100 -0.152 0.000 1.181 165 T CB -0.338 68.436 68.868 -0.155 0.000 0.864 165 T HN 0.432 nan 8.240 nan 0.000 0.415 166 K N 0.400 120.696 120.400 -0.173 0.000 2.097 166 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 166 K C 2.254 178.750 176.600 -0.173 0.000 1.049 166 K CA 0.998 57.176 56.287 -0.182 0.000 0.933 166 K CB -0.231 32.125 32.500 -0.239 0.000 0.717 166 K HN 0.224 nan 8.250 nan 0.000 0.442 167 I N 1.427 121.903 120.570 -0.157 0.000 2.236 167 I HA -0.303 3.867 4.170 -0.000 0.000 0.249 167 I C 2.123 178.285 176.117 0.074 0.000 1.102 167 I CA 1.507 62.753 61.300 -0.091 0.000 1.365 167 I CB -0.841 37.141 38.000 -0.029 0.000 1.051 167 I HN 0.245 nan 8.210 nan 0.000 0.420 168 L N -0.444 120.828 121.223 0.083 0.000 2.269 168 L HA -0.013 4.327 4.340 -0.000 0.000 0.200 168 L C 2.430 179.408 176.870 0.179 0.000 1.069 168 L CA 0.494 55.451 54.840 0.195 0.000 0.804 168 L CB -0.584 41.527 42.059 0.087 0.000 0.987 168 L HN 0.135 nan 8.230 nan 0.000 0.468 169 E N 1.179 121.410 120.200 0.053 0.000 2.196 169 E HA -0.297 4.053 4.350 -0.000 0.000 0.222 169 E C -0.755 175.851 176.600 0.010 0.000 1.072 169 E CA 2.663 59.068 56.400 0.007 0.000 0.902 169 E CB -0.878 28.792 29.700 -0.051 0.000 0.780 169 E HN 0.295 nan 8.360 nan 0.000 0.467 170 P HA -0.164 nan 4.420 nan 0.000 0.215 170 P C 1.517 178.767 177.300 -0.084 0.000 1.157 170 P CA 1.255 64.324 63.100 -0.052 0.000 0.859 170 P CB -0.411 31.254 31.700 -0.059 0.000 0.786 171 F N 1.847 121.671 119.950 -0.211 0.000 2.161 171 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 171 F C 2.150 177.893 175.800 -0.094 0.000 1.089 171 F CA 1.681 59.541 58.000 -0.232 0.000 1.282 171 F CB -0.385 38.541 39.000 -0.123 0.000 1.010 171 F HN -0.218 nan 8.300 nan 0.000 0.485 172 K N 0.056 120.553 120.400 0.161 0.000 2.103 172 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 172 K C 1.966 178.550 176.600 -0.026 0.000 1.052 172 K CA 1.244 57.585 56.287 0.090 0.000 0.945 172 K CB -0.196 32.351 32.500 0.079 0.000 0.722 172 K HN 0.283 nan 8.250 nan 0.000 0.443 173 K N 0.743 121.111 120.400 -0.054 0.000 2.209 173 K HA -0.164 4.156 4.320 -0.000 0.000 0.204 173 K C 2.045 178.576 176.600 -0.114 0.000 1.048 173 K CA 1.206 57.449 56.287 -0.075 0.000 0.940 173 K CB 0.051 32.509 32.500 -0.070 0.000 0.729 173 K HN 0.044 nan 8.250 nan 0.000 0.451 174 Q N 0.103 119.789 119.800 -0.190 0.000 2.302 174 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 174 Q C -0.291 175.567 176.000 -0.238 0.000 0.936 174 Q CA 0.656 56.318 55.803 -0.235 0.000 0.886 174 Q CB 0.606 29.135 28.738 -0.349 0.000 0.986 174 Q HN 0.184 nan 8.270 nan 0.000 0.487 175 N N 0.445 118.998 118.700 -0.246 0.000 2.617 175 N HA 0.166 4.906 4.740 -0.000 0.000 0.263 175 N C -2.391 173.090 175.510 -0.049 0.000 1.074 175 N CA -1.094 51.861 53.050 -0.158 0.000 0.841 175 N CB 2.044 40.404 38.487 -0.211 0.000 1.221 175 N HN 0.024 nan 8.380 nan 0.000 0.529 176 P HA -0.007 nan 4.420 nan 0.000 0.216 176 P C 0.362 177.659 177.300 -0.004 0.000 1.154 176 P CA 1.056 64.145 63.100 -0.019 0.000 0.857 176 P CB 0.692 32.375 31.700 -0.029 0.000 0.787 177 D N -0.000 120.397 120.400 -0.004 0.000 2.224 177 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 177 D C 1.117 177.425 176.300 0.013 0.000 0.965 177 D CA 0.392 54.393 54.000 0.002 0.000 0.852 177 D CB -0.305 40.497 40.800 0.003 0.000 0.947 177 D HN 0.114 nan 8.370 nan 0.000 0.494 178 I N 3.071 123.657 120.570 0.027 0.000 2.849 178 I HA -0.089 4.081 4.170 -0.000 0.000 0.288 178 I C 0.079 176.224 176.117 0.047 0.000 1.156 178 I CA 0.434 61.764 61.300 0.049 0.000 1.394 178 I CB -0.580 37.479 38.000 0.098 0.000 1.462 178 I HN -0.301 nan 8.210 nan 0.000 0.587 179 V N 8.739 128.669 119.914 0.025 0.000 2.607 179 V HA 0.366 4.486 4.120 -0.000 0.000 0.289 179 V C 0.554 176.661 176.094 0.022 0.000 1.053 179 V CA -0.457 61.848 62.300 0.008 0.000 0.996 179 V CB 1.819 33.627 31.823 -0.025 0.000 0.995 179 V HN 0.368 nan 8.190 nan 0.000 0.476 180 I N 2.897 123.478 120.570 0.020 0.000 2.740 180 I HA 0.590 4.760 4.170 -0.000 0.000 0.303 180 I C -0.716 175.421 176.117 0.032 0.000 1.044 180 I CA -0.405 60.916 61.300 0.035 0.000 1.064 180 I CB 2.134 40.153 38.000 0.032 0.000 1.249 180 I HN 0.603 nan 8.210 nan 0.000 0.433 181 C N 3.960 123.315 119.300 0.092 0.000 2.701 181 C HA 0.323 4.783 4.460 -0.000 0.000 0.336 181 C C -0.688 174.444 174.990 0.236 0.000 1.123 181 C CA -0.338 58.739 59.018 0.097 0.000 1.326 181 C CB 1.651 29.398 27.740 0.010 0.000 1.833 181 C HN 0.879 nan 8.230 nan 0.000 0.473 182 Q N 3.918 123.833 119.800 0.192 0.000 2.314 182 Q HA 0.482 4.822 4.340 -0.000 0.000 0.259 182 Q C -2.012 174.192 176.000 0.340 0.000 0.951 182 Q CA -0.311 55.646 55.803 0.257 0.000 0.909 182 Q CB 1.180 30.030 28.738 0.187 0.000 1.236 182 Q HN 0.776 nan 8.270 nan 0.000 0.444 183 Y N 6.628 127.074 120.300 0.243 0.000 2.349 183 Y HA 0.305 4.855 4.550 -0.000 0.000 0.324 183 Y C 0.006 176.041 175.900 0.224 0.000 1.005 183 Y CA -0.799 57.411 58.100 0.182 0.000 1.240 183 Y CB 0.306 38.837 38.460 0.119 0.000 1.117 183 Y HN 1.062 nan 8.280 nan 0.000 0.463 184 M N 1.413 121.050 119.600 0.061 0.000 7.319 184 M HA -0.354 4.126 4.480 -0.000 0.000 0.305 184 M C 0.184 176.514 176.300 0.051 0.000 0.480 184 M CA 2.419 57.673 55.300 -0.077 0.000 1.311 184 M CB -0.732 31.686 32.600 -0.303 0.000 0.421 184 M HN 0.658 nan 8.290 nan 0.000 0.673 185 D N 0.793 121.163 120.400 -0.050 0.000 2.615 185 D HA 0.330 4.970 4.640 -0.000 0.000 0.236 185 D C -1.004 175.294 176.300 -0.003 0.000 1.233 185 D CA 0.074 54.056 54.000 -0.029 0.000 0.829 185 D CB -0.403 40.248 40.800 -0.249 0.000 1.024 185 D HN 0.463 nan 8.370 nan 0.000 0.490 186 D N 0.494 120.945 120.400 0.085 0.000 2.646 186 D HA 0.382 5.022 4.640 -0.000 0.000 0.245 186 D C -1.115 175.152 176.300 -0.054 0.000 1.099 186 D CA -0.628 53.362 54.000 -0.017 0.000 0.849 186 D CB 2.305 43.147 40.800 0.069 0.000 1.448 186 D HN -0.099 nan 8.370 nan 0.000 0.489 187 L N 2.765 123.807 121.223 -0.303 0.000 2.287 187 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 187 L C -1.634 174.953 176.870 -0.471 0.000 1.022 187 L CA -0.670 54.045 54.840 -0.209 0.000 0.814 187 L CB 0.462 42.456 42.059 -0.109 0.000 1.217 187 L HN 0.387 nan 8.230 nan 0.000 0.420 188 Y N 4.270 124.596 120.300 0.043 0.000 2.334 188 Y HA 0.603 5.153 4.550 -0.000 0.000 0.336 188 Y C -0.248 175.659 175.900 0.012 0.000 0.960 188 Y CA -0.972 57.149 58.100 0.036 0.000 1.164 188 Y CB 1.578 40.059 38.460 0.035 0.000 1.155 188 Y HN 0.203 nan 8.280 nan 0.000 0.478 189 V N 3.038 123.010 119.914 0.096 0.000 2.407 189 V HA 0.755 4.875 4.120 -0.000 0.000 0.291 189 V C 0.315 176.459 176.094 0.084 0.000 1.018 189 V CA -0.868 61.466 62.300 0.057 0.000 0.842 189 V CB 1.523 33.338 31.823 -0.013 0.000 0.996 189 V HN 0.918 nan 8.190 nan 0.000 0.426 190 G N 2.982 111.826 108.800 0.073 0.000 2.400 190 G HA2 0.766 4.726 3.960 -0.000 0.000 0.333 190 G HA3 0.766 4.726 3.960 -0.000 0.000 0.333 190 G C -0.401 174.546 174.900 0.078 0.000 1.143 190 G CA -0.219 44.934 45.100 0.088 0.000 0.914 190 G HN 0.969 nan 8.290 nan 0.000 0.480 191 S N -0.163 115.616 115.700 0.130 0.000 2.596 191 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 191 S C -1.015 173.661 174.600 0.126 0.000 1.155 191 S CA -0.874 57.398 58.200 0.121 0.000 0.827 191 S CB 2.359 65.633 63.200 0.123 0.000 1.130 191 S HN 0.331 nan 8.310 nan 0.000 0.467 192 D N 0.802 121.256 120.400 0.091 0.000 2.463 192 D HA 0.292 4.932 4.640 -0.000 0.000 0.224 192 D C -0.028 176.323 176.300 0.086 0.000 1.174 192 D CA -0.082 53.962 54.000 0.074 0.000 0.829 192 D CB 0.168 40.999 40.800 0.052 0.000 0.993 192 D HN 0.399 nan 8.370 nan 0.000 0.497 193 L N 1.207 122.507 121.223 0.129 0.000 2.426 193 L HA 0.079 4.419 4.340 -0.000 0.000 0.271 193 L C 1.098 178.046 176.870 0.130 0.000 1.169 193 L CA -0.051 54.867 54.840 0.129 0.000 0.836 193 L CB 1.063 43.215 42.059 0.154 0.000 1.112 193 L HN -0.051 nan 8.230 nan 0.000 0.465 194 E N 2.196 122.454 120.200 0.096 0.000 2.415 194 E HA -0.050 4.300 4.350 -0.000 0.000 0.262 194 E C 1.071 177.732 176.600 0.102 0.000 1.038 194 E CA -0.282 56.167 56.400 0.081 0.000 0.921 194 E CB 0.927 30.663 29.700 0.060 0.000 0.950 194 E HN 0.408 nan 8.360 nan 0.000 0.438 195 I N 3.643 124.258 120.570 0.074 0.000 2.805 195 I HA -0.425 3.745 4.170 -0.000 0.000 0.209 195 I C 2.201 178.380 176.117 0.102 0.000 0.894 195 I CA 2.551 63.890 61.300 0.064 0.000 1.196 195 I CB -1.059 36.966 38.000 0.043 0.000 0.913 195 I HN 0.819 nan 8.210 nan 0.000 0.358 196 G N -1.486 107.361 108.800 0.077 0.000 2.432 196 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.219 196 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.219 196 G C 1.643 176.599 174.900 0.093 0.000 1.135 196 G CA 1.489 46.635 45.100 0.077 0.000 0.767 196 G HN 0.588 nan 8.290 nan 0.000 0.550 197 Q N 0.359 120.216 119.800 0.095 0.000 1.993 197 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 197 Q C 2.228 178.294 176.000 0.110 0.000 0.984 197 Q CA 2.080 57.933 55.803 0.084 0.000 0.837 197 Q CB -1.152 27.630 28.738 0.074 0.000 0.902 197 Q HN 0.835 nan 8.270 nan 0.000 0.423 198 H N -0.080 119.016 119.070 0.044 0.000 2.252 198 H HA -0.182 4.374 4.556 -0.000 0.000 0.292 198 H C 2.445 177.808 175.328 0.058 0.000 1.082 198 H CA 4.125 60.202 56.048 0.049 0.000 1.229 198 H CB -0.179 29.603 29.762 0.033 0.000 1.353 198 H HN 0.637 nan 8.280 nan 0.000 0.488 199 R N -0.256 120.418 120.500 0.290 0.000 2.143 199 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 199 R C 2.682 179.051 176.300 0.115 0.000 1.126 199 R CA 2.508 58.730 56.100 0.204 0.000 0.927 199 R CB -1.929 28.454 30.300 0.139 0.000 0.860 199 R HN 0.585 nan 8.270 nan 0.000 0.433 200 T N 0.225 114.835 114.554 0.093 0.000 2.652 200 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 200 T C 2.124 176.873 174.700 0.082 0.000 1.039 200 T CA 1.877 64.023 62.100 0.077 0.000 1.153 200 T CB -0.373 68.533 68.868 0.063 0.000 0.863 200 T HN 0.560 nan 8.240 nan 0.000 0.428 201 K N 0.898 121.340 120.400 0.070 0.000 2.228 201 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 201 K C 1.770 178.451 176.600 0.136 0.000 1.045 201 K CA 1.117 57.458 56.287 0.090 0.000 0.931 201 K CB -0.559 31.956 32.500 0.025 0.000 0.727 201 K HN 0.255 nan 8.250 nan 0.000 0.458 202 I N 0.702 121.298 120.570 0.043 0.000 2.141 202 I HA -0.136 4.034 4.170 -0.000 0.000 0.236 202 I C 2.261 178.403 176.117 0.042 0.000 1.071 202 I CA 1.316 62.622 61.300 0.009 0.000 1.345 202 I CB -1.354 36.655 38.000 0.016 0.000 1.066 202 I HN 0.361 nan 8.210 nan 0.000 0.406 203 E N 0.732 120.973 120.200 0.068 0.000 2.219 203 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 203 E C 2.049 178.710 176.600 0.101 0.000 0.998 203 E CA 1.260 57.701 56.400 0.069 0.000 0.818 203 E CB 0.057 29.800 29.700 0.072 0.000 0.741 203 E HN 0.459 nan 8.360 nan 0.000 0.477 204 E N 0.260 120.551 120.200 0.153 0.000 2.033 204 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 204 E C 2.177 178.991 176.600 0.357 0.000 1.011 204 E CA 1.384 57.937 56.400 0.256 0.000 0.815 204 E CB -0.154 29.728 29.700 0.304 0.000 0.755 204 E HN 0.204 nan 8.360 nan 0.000 0.451 205 L N 1.555 122.910 121.223 0.221 0.000 2.046 205 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 205 L C 2.314 179.129 176.870 -0.092 0.000 1.077 205 L CA 1.725 56.376 54.840 -0.316 0.000 0.747 205 L CB -0.712 40.753 42.059 -0.991 0.000 0.896 205 L HN 0.100 nan 8.230 nan 0.000 0.432 206 R N -0.726 119.746 120.500 -0.048 0.000 2.113 206 R HA -0.243 4.097 4.340 -0.000 0.000 0.244 206 R C 2.201 178.511 176.300 0.017 0.000 1.142 206 R CA 2.240 58.325 56.100 -0.024 0.000 0.953 206 R CB -0.505 29.795 30.300 0.000 0.000 0.860 206 R HN 0.582 nan 8.270 nan 0.000 0.438 207 Q N -0.930 118.914 119.800 0.074 0.000 2.016 207 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 207 Q C 2.111 178.188 176.000 0.129 0.000 0.978 207 Q CA 1.751 57.607 55.803 0.089 0.000 0.833 207 Q CB -0.371 28.430 28.738 0.104 0.000 0.895 207 Q HN 0.470 nan 8.270 nan 0.000 0.427 208 H N 0.998 120.143 119.070 0.125 0.000 2.289 208 H HA -0.188 4.368 4.556 -0.000 0.000 0.294 208 H C 1.767 177.206 175.328 0.186 0.000 1.095 208 H CA 1.982 58.152 56.048 0.203 0.000 1.256 208 H CB -0.528 29.439 29.762 0.341 0.000 1.359 208 H HN 0.156 nan 8.280 nan 0.000 0.487 209 L N -0.835 120.280 121.223 -0.181 0.000 1.956 209 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 209 L C 2.648 179.472 176.870 -0.078 0.000 1.073 209 L CA 1.475 56.183 54.840 -0.219 0.000 0.762 209 L CB -0.677 41.307 42.059 -0.125 0.000 0.889 209 L HN 0.323 nan 8.230 nan 0.000 0.433 210 L N -0.089 121.112 121.223 -0.035 0.000 2.051 210 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 210 L C 2.717 179.562 176.870 -0.041 0.000 1.076 210 L CA 1.819 56.646 54.840 -0.021 0.000 0.758 210 L CB -0.700 41.354 42.059 -0.010 0.000 0.890 210 L HN 0.163 nan 8.230 nan 0.000 0.433 211 R N -2.066 118.398 120.500 -0.059 0.000 2.083 211 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 211 R C 1.850 177.968 176.300 -0.303 0.000 1.137 211 R CA 2.089 58.085 56.100 -0.174 0.000 0.951 211 R CB -0.657 29.549 30.300 -0.157 0.000 0.851 211 R HN 0.425 nan 8.270 nan 0.000 0.434 212 W N -0.289 120.977 121.300 -0.057 0.000 3.310 212 W HA 0.127 4.787 4.660 -0.000 0.000 0.259 212 W C 0.548 177.059 176.519 -0.014 0.000 1.324 212 W CA 0.495 57.814 57.345 -0.043 0.000 1.636 212 W CB 0.624 30.034 29.460 -0.083 0.000 1.104 212 W HN 0.284 nan 8.180 nan 0.000 0.722 213 G N -0.115 108.761 108.800 0.126 0.000 3.977 213 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.224 213 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.224 213 G C -0.042 174.903 174.900 0.075 0.000 0.978 213 G CA -0.587 44.593 45.100 0.133 0.000 1.222 213 G HN 0.173 nan 8.290 nan 0.000 0.696 214 L N 1.056 122.297 121.223 0.031 0.000 3.742 214 L HA -0.153 4.187 4.340 -0.000 0.000 0.431 214 L C 1.030 177.914 176.870 0.025 0.000 1.220 214 L CA 1.770 56.622 54.840 0.021 0.000 0.863 214 L CB -1.689 40.386 42.059 0.027 0.000 1.751 214 L HN 0.836 nan 8.230 nan 0.000 0.922 215 T N -1.828 112.738 114.554 0.020 0.000 3.364 215 T HA 0.458 4.808 4.350 -0.000 0.000 0.323 215 T C 0.606 175.300 174.700 -0.009 0.000 1.323 215 T CA 0.040 62.141 62.100 0.002 0.000 1.073 215 T CB -0.133 68.746 68.868 0.018 0.000 1.150 215 T HN 0.421 nan 8.240 nan 0.000 0.727 216 T N 5.628 120.180 114.554 -0.003 0.000 2.832 216 T HA 0.468 4.818 4.350 -0.000 0.000 0.296 216 T C -2.035 172.657 174.700 -0.012 0.000 0.968 216 T CA -0.812 61.286 62.100 -0.003 0.000 1.107 216 T CB 0.914 69.788 68.868 0.009 0.000 0.916 216 T HN 0.401 nan 8.240 nan 0.000 0.517 217 P HA 0.546 nan 4.420 nan 0.000 0.325 217 P C -1.078 176.213 177.300 -0.016 0.000 1.298 217 P CA -0.805 62.281 63.100 -0.024 0.000 0.771 217 P CB 0.726 32.409 31.700 -0.027 0.000 1.389 218 D N -0.360 120.029 120.400 -0.019 0.000 2.303 218 D HA 0.198 4.838 4.640 -0.000 0.000 0.236 218 D C -0.316 175.974 176.300 -0.017 0.000 1.068 218 D CA -0.266 53.723 54.000 -0.018 0.000 0.830 218 D CB 0.561 41.349 40.800 -0.021 0.000 1.109 218 D HN 0.075 nan 8.370 nan 0.000 0.496 219 K N 2.575 122.964 120.400 -0.019 0.000 2.083 219 K HA 0.091 4.411 4.320 -0.000 0.000 0.246 219 K C 1.322 177.885 176.600 -0.061 0.000 1.160 219 K CA -0.066 56.210 56.287 -0.018 0.000 1.060 219 K CB 0.119 32.614 32.500 -0.008 0.000 1.417 219 K HN 0.413 nan 8.250 nan 0.000 0.329 220 K N 1.872 122.218 120.400 -0.089 0.000 2.148 220 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 220 K C 0.042 176.293 176.600 -0.582 0.000 1.050 220 K CA 1.468 57.588 56.287 -0.278 0.000 0.942 220 K CB -0.404 31.970 32.500 -0.209 0.000 0.724 220 K HN 0.720 nan 8.250 nan 0.000 0.446 221 H N -1.409 117.672 119.070 0.018 0.000 3.108 221 H HA 0.503 5.059 4.556 -0.000 0.000 0.329 221 H C 0.525 175.864 175.328 0.018 0.000 0.978 221 H CA -0.105 55.953 56.048 0.016 0.000 1.413 221 H CB 1.412 31.185 29.762 0.019 0.000 1.670 221 H HN 0.473 nan 8.280 nan 0.000 0.512 222 Q N 1.250 121.110 119.800 0.100 0.000 2.306 222 Q HA 0.479 4.819 4.340 -0.000 0.000 0.175 222 Q C 1.598 177.644 176.000 0.076 0.000 1.107 222 Q CA 0.272 56.115 55.803 0.067 0.000 1.170 222 Q CB -0.458 28.303 28.738 0.039 0.000 1.376 222 Q HN 0.755 nan 8.270 nan 0.000 0.618 223 K N -0.421 120.010 120.400 0.051 0.000 2.487 223 K HA 0.448 4.768 4.320 -0.000 0.000 0.192 223 K C 1.012 177.637 176.600 0.041 0.000 1.027 223 K CA 1.279 57.592 56.287 0.043 0.000 1.054 223 K CB -1.081 31.438 32.500 0.032 0.000 0.824 223 K HN 1.113 nan 8.250 nan 0.000 0.510 224 E N 0.242 120.471 120.200 0.048 0.000 2.343 224 E HA 0.574 4.924 4.350 -0.000 0.000 0.269 224 E C -1.819 174.814 176.600 0.056 0.000 1.047 224 E CA -0.871 55.555 56.400 0.044 0.000 0.874 224 E CB -0.000 29.722 29.700 0.037 0.000 1.033 224 E HN 0.623 nan 8.360 nan 0.000 0.409 225 P HA 0.952 nan 4.420 nan 0.000 0.305 225 P C -1.922 175.402 177.300 0.040 0.000 1.378 225 P CA 0.067 63.192 63.100 0.041 0.000 0.926 225 P CB 1.407 33.122 31.700 0.023 0.000 1.051 226 P HA 0.788 nan 4.420 nan 0.000 0.326 226 P C -0.436 176.887 177.300 0.039 0.000 1.211 226 P CA 0.254 63.377 63.100 0.040 0.000 1.403 226 P CB 1.428 33.151 31.700 0.038 0.000 2.308 227 F N -0.018 119.948 119.950 0.027 0.000 2.701 227 F HA 0.604 5.131 4.527 -0.000 0.000 0.295 227 F C 1.039 176.853 175.800 0.024 0.000 1.165 227 F CA 0.198 58.211 58.000 0.023 0.000 1.399 227 F CB -1.447 37.562 39.000 0.015 0.000 0.996 227 F HN 0.808 nan 8.300 nan 0.000 0.513 228 L N -1.477 119.768 121.223 0.037 0.000 2.475 228 L HA 0.715 5.055 4.340 -0.000 0.000 0.253 228 L C 1.062 177.959 176.870 0.045 0.000 1.198 228 L CA -1.258 53.596 54.840 0.024 0.000 0.814 228 L CB -0.953 41.108 42.059 0.004 0.000 1.134 228 L HN 1.405 nan 8.230 nan 0.000 0.478 229 W N -0.181 121.117 121.300 -0.004 0.000 2.293 229 W HA 0.498 5.158 4.660 -0.000 0.000 0.342 229 W C 1.107 177.675 176.519 0.081 0.000 1.274 229 W CA 0.384 57.711 57.345 -0.031 0.000 1.290 229 W CB -0.526 28.834 29.460 -0.168 0.000 1.176 229 W HN 1.818 nan 8.180 nan 0.000 0.570 230 M N 4.512 124.129 119.600 0.030 0.000 2.726 230 M HA 0.496 4.976 4.480 -0.000 0.000 0.211 230 M C 1.271 177.608 176.300 0.062 0.000 1.190 230 M CA 1.234 56.557 55.300 0.039 0.000 1.000 230 M CB -1.405 31.191 32.600 -0.006 0.000 1.790 230 M HN 2.834 nan 8.290 nan 0.000 0.467 231 G N -1.071 107.782 108.800 0.087 0.000 2.880 231 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.617 231 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.617 231 G C -0.468 174.364 174.900 -0.114 0.000 1.493 231 G CA -0.172 44.955 45.100 0.045 0.000 0.916 231 G HN 1.102 nan 8.290 nan 0.000 0.553 232 Y N 1.223 121.574 120.300 0.084 0.000 2.767 232 Y HA 0.441 4.991 4.550 0.000 0.000 0.354 232 Y C 0.999 176.944 175.900 0.075 0.000 1.292 232 Y CA 0.047 58.191 58.100 0.074 0.000 1.749 232 Y CB 0.395 38.886 38.460 0.052 0.000 1.841 232 Y HN 0.441 nan 8.280 nan 0.000 0.454 233 E N 2.048 122.337 120.200 0.149 0.000 2.546 233 E HA 0.314 4.664 4.350 -0.000 0.000 0.227 233 E C -0.782 175.849 176.600 0.052 0.000 1.009 233 E CA -0.233 56.200 56.400 0.055 0.000 0.813 233 E CB 0.682 30.393 29.700 0.019 0.000 1.269 233 E HN 0.445 nan 8.360 nan 0.000 0.432 234 L N 1.141 122.399 121.223 0.058 0.000 2.456 234 L HA 0.384 4.724 4.340 -0.000 0.000 0.257 234 L C 0.047 176.882 176.870 -0.058 0.000 1.162 234 L CA -0.628 54.292 54.840 0.134 0.000 0.808 234 L CB 0.279 42.419 42.059 0.135 0.000 1.136 234 L HN 0.463 nan 8.230 nan 0.000 0.466 235 H N 0.377 119.474 119.070 0.045 0.000 2.380 235 H HA 0.175 4.731 4.556 -0.000 0.000 0.231 235 H C -1.891 173.479 175.328 0.070 0.000 1.415 235 H CA -1.527 54.546 56.048 0.041 0.000 1.433 235 H CB 0.177 29.960 29.762 0.034 0.000 1.544 235 H HN 0.365 nan 8.280 nan 0.000 0.503 236 P HA -0.160 nan 4.420 nan 0.000 0.226 236 P C 0.744 178.117 177.300 0.122 0.000 1.146 236 P CA 0.952 64.082 63.100 0.049 0.000 0.773 236 P CB 0.644 32.297 31.700 -0.079 0.000 0.772 237 D N 0.079 120.579 120.400 0.166 0.000 2.378 237 D HA -0.014 4.626 4.640 -0.000 0.000 0.227 237 D C 0.221 176.715 176.300 0.324 0.000 1.012 237 D CA 0.634 54.769 54.000 0.225 0.000 0.905 237 D CB -0.182 40.708 40.800 0.151 0.000 0.895 237 D HN 0.209 nan 8.370 nan 0.000 0.532 238 K N 1.269 121.865 120.400 0.327 0.000 2.389 238 K HA 0.322 4.642 4.320 -0.000 0.000 0.261 238 K C -1.033 175.810 176.600 0.406 0.000 1.014 238 K CA -0.748 55.706 56.287 0.279 0.000 0.920 238 K CB 1.334 33.945 32.500 0.184 0.000 1.149 238 K HN 0.076 nan 8.250 nan 0.000 0.444 239 W N 0.856 122.197 121.300 0.068 0.000 4.020 239 W HA 0.310 4.970 4.660 0.000 0.000 0.293 239 W C -1.439 175.127 176.519 0.079 0.000 1.236 239 W CA -0.732 56.664 57.345 0.085 0.000 1.265 239 W CB -0.249 29.258 29.460 0.079 0.000 1.248 239 W HN 0.473 nan 8.180 nan 0.000 0.501 240 T N -1.048 113.477 114.554 -0.048 0.000 2.792 240 T HA 0.574 4.924 4.350 -0.000 0.000 0.303 240 T C -0.794 173.887 174.700 -0.032 0.000 1.310 240 T CA -0.642 61.340 62.100 -0.198 0.000 1.007 240 T CB 2.184 70.958 68.868 -0.157 0.000 1.335 240 T HN 0.398 nan 8.240 nan 0.000 0.504 241 V N 1.038 120.925 119.914 -0.045 0.000 3.159 241 V HA 0.137 4.257 4.120 -0.000 0.000 0.333 241 V C 1.990 178.111 176.094 0.046 0.000 1.424 241 V CA -0.122 62.200 62.300 0.037 0.000 1.125 241 V CB -0.475 31.380 31.823 0.054 0.000 1.075 241 V HN 0.850 nan 8.190 nan 0.000 0.482 242 Q N 1.872 121.680 119.800 0.014 0.000 1.998 242 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 242 Q C -0.833 175.197 176.000 0.050 0.000 1.002 242 Q CA 1.641 57.455 55.803 0.018 0.000 0.858 242 Q CB -1.340 27.397 28.738 -0.002 0.000 0.932 242 Q HN 0.516 nan 8.270 nan 0.000 0.416 243 P HA -0.008 nan 4.420 nan 0.000 0.254 243 P C -0.662 176.739 177.300 0.169 0.000 1.467 243 P CA 1.263 64.424 63.100 0.101 0.000 1.281 243 P CB -0.451 31.309 31.700 0.100 0.000 1.754 244 I N 2.149 122.803 120.570 0.140 0.000 2.677 244 I HA 0.060 4.230 4.170 -0.000 0.000 0.322 244 I C -0.025 176.141 176.117 0.083 0.000 1.504 244 I CA -0.443 60.954 61.300 0.162 0.000 0.791 244 I CB 1.148 39.210 38.000 0.103 0.000 1.924 244 I HN -0.104 nan 8.210 nan 0.000 0.595 245 V N 2.696 122.654 119.914 0.073 0.000 2.732 245 V HA 0.313 4.433 4.120 -0.000 0.000 0.297 245 V C 0.655 176.769 176.094 0.034 0.000 1.060 245 V CA -0.487 61.829 62.300 0.027 0.000 1.038 245 V CB 1.560 33.382 31.823 -0.001 0.000 1.003 245 V HN 0.232 nan 8.190 nan 0.000 0.481 246 L N 5.579 126.817 121.223 0.025 0.000 2.380 246 L HA 0.348 4.688 4.340 -0.000 0.000 0.273 246 L C -1.875 175.003 176.870 0.013 0.000 1.138 246 L CA -1.521 53.353 54.840 0.056 0.000 0.832 246 L CB 0.462 42.571 42.059 0.082 0.000 1.124 246 L HN 0.472 nan 8.230 nan 0.000 0.454 247 P HA -0.032 nan 4.420 nan 0.000 0.268 247 P C -0.546 176.659 177.300 -0.159 0.000 1.204 247 P CA -0.134 62.896 63.100 -0.117 0.000 0.768 247 P CB 0.780 32.414 31.700 -0.109 0.000 0.842 248 E N 3.411 123.482 120.200 -0.214 0.000 1.979 248 E HA 0.018 4.368 4.350 -0.000 0.000 0.285 248 E C -0.364 175.973 176.600 -0.438 0.000 1.188 248 E CA -0.432 55.812 56.400 -0.260 0.000 1.214 248 E CB -0.071 29.521 29.700 -0.180 0.000 1.210 248 E HN 0.145 nan 8.360 nan 0.000 0.477 249 K N 3.997 123.924 120.400 -0.788 0.000 2.142 249 K HA 0.011 4.331 4.320 -0.000 0.000 0.250 249 K C 0.533 176.397 176.600 -1.227 0.000 1.148 249 K CA -0.063 55.642 56.287 -0.971 0.000 1.040 249 K CB 0.447 32.324 32.500 -1.039 0.000 1.569 249 K HN 0.556 nan 8.250 nan 0.000 0.361 250 D N -0.136 119.876 120.400 -0.648 0.000 2.149 250 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 250 D C -0.131 175.946 176.300 -0.370 0.000 0.990 250 D CA 0.760 54.492 54.000 -0.446 0.000 0.839 250 D CB 0.119 40.784 40.800 -0.226 0.000 0.948 250 D HN -0.004 nan 8.370 nan 0.000 0.460 251 S N 0.871 116.387 115.700 -0.307 0.000 3.483 251 S HA 0.149 4.619 4.470 -0.000 0.000 0.274 251 S C -0.514 174.026 174.600 -0.100 0.000 1.289 251 S CA -0.668 57.449 58.200 -0.139 0.000 0.938 251 S CB -0.628 62.516 63.200 -0.094 0.000 1.453 251 S HN 0.213 nan 8.310 nan 0.000 0.494 252 W N 1.926 123.223 121.300 -0.006 0.000 2.253 252 W HA 0.291 4.951 4.660 -0.000 0.000 0.322 252 W C 0.788 177.307 176.519 0.001 0.000 1.342 252 W CA -0.283 57.060 57.345 -0.003 0.000 1.218 252 W CB 0.693 30.151 29.460 -0.004 0.000 1.205 252 W HN 0.211 nan 8.180 nan 0.000 0.551 253 T N 2.085 116.815 114.554 0.293 0.000 2.906 253 T HA 0.118 4.468 4.350 -0.000 0.000 0.295 253 T C 0.928 175.709 174.700 0.134 0.000 1.061 253 T CA -0.800 61.396 62.100 0.160 0.000 1.000 253 T CB 1.974 70.908 68.868 0.110 0.000 1.103 253 T HN 0.194 nan 8.240 nan 0.000 0.486 254 V N 2.610 122.573 119.914 0.083 0.000 2.250 254 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 254 V C 2.492 178.622 176.094 0.061 0.000 1.065 254 V CA 2.542 64.875 62.300 0.054 0.000 1.039 254 V CB -0.833 31.012 31.823 0.036 0.000 0.647 254 V HN 0.876 nan 8.190 nan 0.000 0.446 255 N N 0.537 119.278 118.700 0.068 0.000 2.018 255 N HA -0.209 4.531 4.740 -0.000 0.000 0.196 255 N C 1.427 176.995 175.510 0.097 0.000 1.043 255 N CA 2.232 55.324 53.050 0.070 0.000 0.856 255 N CB -0.366 38.161 38.487 0.066 0.000 1.042 255 N HN 0.549 nan 8.380 nan 0.000 0.423 256 D N 0.443 120.925 120.400 0.136 0.000 2.106 256 D HA -0.178 4.462 4.640 -0.000 0.000 0.191 256 D C 1.955 178.389 176.300 0.223 0.000 0.997 256 D CA 1.134 55.257 54.000 0.204 0.000 0.834 256 D CB -0.631 40.335 40.800 0.276 0.000 0.956 256 D HN 0.499 nan 8.370 nan 0.000 0.448 257 I N 0.278 120.953 120.570 0.174 0.000 2.264 257 I HA -0.355 3.815 4.170 -0.000 0.000 0.248 257 I C 1.891 178.023 176.117 0.025 0.000 1.111 257 I CA 1.436 62.752 61.300 0.028 0.000 1.382 257 I CB -0.019 37.927 38.000 -0.090 0.000 1.060 257 I HN 0.024 nan 8.210 nan 0.000 0.418 258 Q N 0.862 120.690 119.800 0.046 0.000 2.020 258 Q HA -0.239 4.101 4.340 -0.000 0.000 0.202 258 Q C 2.227 178.261 176.000 0.057 0.000 0.982 258 Q CA 1.926 57.751 55.803 0.036 0.000 0.838 258 Q CB -0.192 28.567 28.738 0.036 0.000 0.899 258 Q HN 0.532 nan 8.270 nan 0.000 0.423 259 K N 0.541 120.993 120.400 0.087 0.000 2.044 259 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 259 K C 2.120 178.792 176.600 0.120 0.000 1.049 259 K CA 1.280 57.632 56.287 0.108 0.000 0.927 259 K CB -0.441 32.142 32.500 0.137 0.000 0.713 259 K HN 0.055 nan 8.250 nan 0.000 0.443 260 L N 1.412 122.717 121.223 0.138 0.000 1.957 260 L HA -0.277 4.063 4.340 -0.000 0.000 0.228 260 L C 2.170 179.088 176.870 0.079 0.000 1.086 260 L CA 1.739 56.660 54.840 0.135 0.000 0.796 260 L CB -0.792 41.339 42.059 0.119 0.000 0.900 260 L HN -0.016 nan 8.230 nan 0.000 0.439 261 V N 0.399 120.335 119.914 0.036 0.000 2.277 261 V HA -0.374 3.746 4.120 -0.000 0.000 0.253 261 V C 2.594 178.716 176.094 0.045 0.000 1.067 261 V CA 2.149 64.460 62.300 0.019 0.000 1.047 261 V CB -1.959 29.863 31.823 -0.002 0.000 0.649 261 V HN 0.746 nan 8.190 nan 0.000 0.447 262 G N -0.440 108.394 108.800 0.057 0.000 2.514 262 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.217 262 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.217 262 G C 1.607 176.571 174.900 0.106 0.000 1.198 262 G CA 1.341 46.482 45.100 0.068 0.000 0.780 262 G HN 0.539 nan 8.290 nan 0.000 0.565 263 K N 0.256 120.729 120.400 0.120 0.000 2.074 263 K HA -0.054 4.266 4.320 -0.000 0.000 0.209 263 K C 2.589 179.262 176.600 0.122 0.000 1.048 263 K CA 1.327 57.700 56.287 0.143 0.000 0.926 263 K CB -0.344 32.244 32.500 0.146 0.000 0.713 263 K HN 0.390 nan 8.250 nan 0.000 0.444 264 L N 0.670 121.945 121.223 0.086 0.000 2.131 264 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 264 L C 2.371 179.284 176.870 0.072 0.000 1.092 264 L CA 1.418 56.291 54.840 0.056 0.000 0.759 264 L CB -0.748 41.328 42.059 0.029 0.000 0.903 264 L HN 0.341 nan 8.230 nan 0.000 0.435 265 N N -0.193 118.563 118.700 0.095 0.000 2.106 265 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 265 N C 1.838 177.486 175.510 0.231 0.000 1.029 265 N CA 1.435 54.552 53.050 0.112 0.000 0.848 265 N CB -0.236 38.295 38.487 0.074 0.000 1.007 265 N HN 0.407 nan 8.380 nan 0.000 0.423 266 W N 0.608 121.886 121.300 -0.037 0.000 2.436 266 W HA 0.030 4.690 4.660 -0.000 0.000 0.284 266 W C 1.866 178.328 176.519 -0.095 0.000 1.225 266 W CA 0.566 57.874 57.345 -0.061 0.000 1.271 266 W CB 0.039 29.493 29.460 -0.010 0.000 1.114 266 W HN 0.156 nan 8.180 nan 0.000 0.559 267 A N -0.345 122.529 122.820 0.090 0.000 2.076 267 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 267 A C 1.809 179.350 177.584 -0.073 0.000 1.160 267 A CA 1.913 53.921 52.037 -0.049 0.000 0.653 267 A CB -1.053 17.952 19.000 0.010 0.000 0.801 267 A HN 0.263 nan 8.150 nan 0.000 0.455 268 S N -1.225 114.458 115.700 -0.029 0.000 2.419 268 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 268 S C 2.046 176.537 174.600 -0.182 0.000 1.016 268 S CA 1.659 59.834 58.200 -0.041 0.000 0.974 268 S CB -0.252 62.958 63.200 0.016 0.000 0.786 268 S HN 0.622 nan 8.310 nan 0.000 0.492 269 Q N 0.255 119.788 119.800 -0.445 0.000 2.311 269 Q HA 0.215 4.555 4.340 -0.000 0.000 0.203 269 Q C 1.597 177.082 176.000 -0.858 0.000 0.954 269 Q CA 1.297 56.556 55.803 -0.907 0.000 0.885 269 Q CB -0.268 27.284 28.738 -1.978 0.000 0.963 269 Q HN 0.687 nan 8.270 nan 0.000 0.471 270 I N -2.289 117.967 120.570 -0.523 0.000 3.956 270 I HA 0.220 4.390 4.170 -0.000 0.000 0.333 270 I C -0.316 175.581 176.117 -0.366 0.000 1.302 270 I CA 0.378 61.499 61.300 -0.299 0.000 1.122 270 I CB -0.142 37.751 38.000 -0.179 0.000 1.013 270 I HN 0.158 nan 8.210 nan 0.000 0.405 271 Y N 1.413 121.626 120.300 -0.146 0.000 2.643 271 Y HA 0.312 4.862 4.550 0.000 0.000 0.290 271 Y C -2.491 173.365 175.900 -0.074 0.000 1.064 271 Y CA -2.438 55.613 58.100 -0.082 0.000 1.205 271 Y CB 1.336 39.753 38.460 -0.072 0.000 1.130 271 Y HN 0.159 nan 8.280 nan 0.000 0.593 272 P HA 0.132 nan 4.420 nan 0.000 0.245 272 P C 0.768 178.093 177.300 0.042 0.000 1.670 272 P CA 1.010 64.116 63.100 0.011 0.000 1.146 272 P CB 0.103 31.793 31.700 -0.016 0.000 1.954 273 G N 1.982 110.816 108.800 0.057 0.000 3.079 273 G HA2 0.006 3.966 3.960 -0.000 0.000 0.157 273 G HA3 0.006 3.966 3.960 -0.000 0.000 0.157 273 G C 0.009 174.924 174.900 0.025 0.000 1.447 273 G CA -0.110 45.018 45.100 0.047 0.000 0.753 273 G HN 0.450 nan 8.290 nan 0.000 0.989 274 I N 2.372 122.959 120.570 0.028 0.000 2.529 274 I HA 0.473 4.643 4.170 -0.000 0.000 0.284 274 I C -0.567 175.549 176.117 -0.001 0.000 1.082 274 I CA -0.379 60.921 61.300 0.000 0.000 1.406 274 I CB 0.804 38.801 38.000 -0.004 0.000 1.405 274 I HN 0.152 nan 8.210 nan 0.000 0.548 275 K N 6.176 126.569 120.400 -0.011 0.000 2.507 275 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 275 K C -0.681 175.907 176.600 -0.021 0.000 0.943 275 K CA -0.851 55.429 56.287 -0.012 0.000 0.794 275 K CB 2.186 34.679 32.500 -0.013 0.000 1.188 275 K HN 0.378 nan 8.250 nan 0.000 0.428 276 V N 3.616 123.518 119.914 -0.019 0.000 3.644 276 V HA -0.002 4.118 4.120 -0.000 0.000 0.267 276 V C 1.760 177.832 176.094 -0.036 0.000 1.277 276 V CA 0.416 62.699 62.300 -0.029 0.000 1.096 276 V CB -0.407 31.404 31.823 -0.020 0.000 0.828 276 V HN 0.880 nan 8.190 nan 0.000 0.446 277 R N 0.590 121.073 120.500 -0.028 0.000 2.234 277 R HA -0.359 3.981 4.340 -0.000 0.000 0.241 277 R C 2.393 178.670 176.300 -0.038 0.000 1.115 277 R CA 3.204 59.287 56.100 -0.029 0.000 0.913 277 R CB -1.324 28.962 30.300 -0.023 0.000 0.911 277 R HN 0.649 nan 8.270 nan 0.000 0.430 278 Q N 0.935 120.710 119.800 -0.042 0.000 2.308 278 Q HA -0.117 4.223 4.340 -0.000 0.000 0.209 278 Q C 2.015 177.975 176.000 -0.067 0.000 0.985 278 Q CA 1.962 57.736 55.803 -0.049 0.000 0.881 278 Q CB -0.543 28.167 28.738 -0.047 0.000 0.917 278 Q HN 0.424 nan 8.270 nan 0.000 0.443 279 L N -0.406 120.770 121.223 -0.078 0.000 2.127 279 L HA 0.041 4.381 4.340 -0.000 0.000 0.203 279 L C 2.572 179.388 176.870 -0.090 0.000 1.080 279 L CA 1.932 56.706 54.840 -0.110 0.000 0.768 279 L CB -0.178 41.804 42.059 -0.129 0.000 0.924 279 L HN 0.346 nan 8.230 nan 0.000 0.444 280 S N 0.262 115.924 115.700 -0.063 0.000 2.387 280 S HA -0.275 4.195 4.470 -0.000 0.000 0.230 280 S C 2.229 176.802 174.600 -0.045 0.000 1.035 280 S CA 1.703 59.875 58.200 -0.047 0.000 1.014 280 S CB -0.728 62.452 63.200 -0.033 0.000 0.836 280 S HN 0.642 nan 8.310 nan 0.000 0.466 281 K N 1.124 121.495 120.400 -0.047 0.000 2.097 281 K HA 0.095 4.415 4.320 -0.000 0.000 0.206 281 K C 1.873 178.445 176.600 -0.047 0.000 1.049 281 K CA 1.492 57.754 56.287 -0.042 0.000 0.933 281 K CB -1.238 31.238 32.500 -0.040 0.000 0.717 281 K HN 0.305 nan 8.250 nan 0.000 0.442 282 L N 0.309 121.492 121.223 -0.066 0.000 2.450 282 L HA 0.109 4.449 4.340 -0.000 0.000 0.224 282 L C 1.717 178.552 176.870 -0.058 0.000 1.149 282 L CA 1.434 56.229 54.840 -0.074 0.000 0.816 282 L CB -0.195 41.792 42.059 -0.121 0.000 0.932 282 L HN 0.538 nan 8.230 nan 0.000 0.449 283 L N -5.306 115.888 121.223 -0.048 0.000 3.122 283 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 283 L C 1.534 178.391 176.870 -0.021 0.000 1.222 283 L CA 0.035 54.857 54.840 -0.030 0.000 1.028 283 L CB -0.243 41.799 42.059 -0.028 0.000 1.386 283 L HN -0.179 nan 8.230 nan 0.000 0.578 284 R N 1.241 121.727 120.500 -0.023 0.000 2.377 284 R HA 0.105 4.445 4.340 -0.000 0.000 0.207 284 R C 1.168 177.461 176.300 -0.012 0.000 1.075 284 R CA 0.623 56.712 56.100 -0.018 0.000 1.035 284 R CB -0.158 30.130 30.300 -0.019 0.000 0.857 284 R HN 0.634 nan 8.270 nan 0.000 0.475 285 G N -0.194 108.599 108.800 -0.010 0.000 2.621 285 G HA2 0.089 4.049 3.960 -0.000 0.000 0.271 285 G HA3 0.089 4.049 3.960 -0.000 0.000 0.271 285 G C 0.255 175.153 174.900 -0.003 0.000 1.236 285 G CA -0.230 44.867 45.100 -0.006 0.000 0.958 285 G HN 0.223 nan 8.290 nan 0.000 0.512 286 T N -2.009 112.544 114.554 -0.001 0.000 3.393 286 T HA 0.450 4.800 4.350 -0.000 0.000 0.255 286 T C 0.260 174.962 174.700 0.004 0.000 1.008 286 T CA -0.641 61.459 62.100 0.001 0.000 1.053 286 T CB 0.177 69.045 68.868 -0.000 0.000 1.120 286 T HN 0.310 nan 8.240 nan 0.000 0.538 287 K N 1.500 121.903 120.400 0.005 0.000 2.318 287 K HA 0.754 5.074 4.320 -0.000 0.000 0.243 287 K C 0.540 177.147 176.600 0.012 0.000 1.047 287 K CA -0.530 55.762 56.287 0.008 0.000 0.937 287 K CB 0.211 32.717 32.500 0.010 0.000 1.225 287 K HN 0.398 nan 8.250 nan 0.000 0.506 288 A N 1.008 123.836 122.820 0.014 0.000 2.450 288 A HA 0.142 4.462 4.320 -0.000 0.000 0.255 288 A C 1.084 178.681 177.584 0.021 0.000 1.096 288 A CA -0.185 51.862 52.037 0.016 0.000 0.778 288 A CB -0.423 18.586 19.000 0.016 0.000 1.031 288 A HN 0.729 nan 8.150 nan 0.000 0.494 289 L N 1.932 123.168 121.223 0.023 0.000 1.997 289 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 289 L C 1.829 178.721 176.870 0.037 0.000 1.074 289 L CA 1.939 56.797 54.840 0.030 0.000 0.763 289 L CB -0.658 41.418 42.059 0.029 0.000 0.890 289 L HN 0.851 nan 8.230 nan 0.000 0.434 290 T N -0.818 113.756 114.554 0.033 0.000 4.475 290 T HA 0.217 4.567 4.350 -0.000 0.000 0.254 290 T C -0.105 174.617 174.700 0.036 0.000 1.160 290 T CA -0.049 62.072 62.100 0.035 0.000 1.091 290 T CB -0.197 68.688 68.868 0.027 0.000 1.377 290 T HN 0.214 nan 8.240 nan 0.000 1.057 291 E N 1.245 121.471 120.200 0.044 0.000 2.275 291 E HA 0.428 4.778 4.350 -0.000 0.000 0.270 291 E C -1.081 175.556 176.600 0.061 0.000 0.882 291 E CA -0.872 55.554 56.400 0.043 0.000 0.758 291 E CB 1.876 31.595 29.700 0.033 0.000 1.195 291 E HN 0.206 nan 8.360 nan 0.000 0.419 292 V N 5.880 125.831 119.914 0.063 0.000 2.415 292 V HA 0.156 4.276 4.120 -0.000 0.000 0.267 292 V C 0.175 176.316 176.094 0.078 0.000 1.042 292 V CA -0.008 62.345 62.300 0.088 0.000 1.000 292 V CB 0.292 32.160 31.823 0.075 0.000 1.015 292 V HN 0.560 nan 8.190 nan 0.000 0.478 293 I N 7.149 127.772 120.570 0.089 0.000 2.953 293 I HA 0.236 4.406 4.170 -0.000 0.000 0.325 293 I C -1.361 174.764 176.117 0.013 0.000 1.421 293 I CA -1.556 59.767 61.300 0.039 0.000 0.845 293 I CB 0.624 38.629 38.000 0.007 0.000 2.186 293 I HN 0.405 nan 8.210 nan 0.000 0.604 294 P HA -0.166 nan 4.420 nan 0.000 0.214 294 P C 1.774 179.051 177.300 -0.038 0.000 1.162 294 P CA 0.714 63.830 63.100 0.027 0.000 0.879 294 P CB 1.041 32.845 31.700 0.173 0.000 0.786 295 L N -0.132 121.089 121.223 -0.004 0.000 2.796 295 L HA -0.258 4.082 4.340 -0.000 0.000 0.233 295 L C 0.443 177.294 176.870 -0.031 0.000 2.625 295 L CA 2.916 57.748 54.840 -0.014 0.000 0.742 295 L CB -2.769 39.282 42.059 -0.013 0.000 1.936 295 L HN 0.033 nan 8.230 nan 0.000 0.388 296 T N 1.583 116.106 114.554 -0.051 0.000 2.397 296 T HA -0.138 4.212 4.350 -0.000 0.000 0.222 296 T C 1.304 175.973 174.700 -0.051 0.000 1.150 296 T CA 0.676 62.743 62.100 -0.054 0.000 2.243 296 T CB -0.358 68.468 68.868 -0.070 0.000 1.078 296 T HN 0.410 nan 8.240 nan 0.000 0.436 297 E N 2.095 122.276 120.200 -0.032 0.000 2.070 297 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 297 E C 2.147 178.729 176.600 -0.030 0.000 1.004 297 E CA 1.080 57.466 56.400 -0.023 0.000 0.805 297 E CB 0.008 29.699 29.700 -0.015 0.000 0.744 297 E HN 0.708 nan 8.360 nan 0.000 0.451 298 E N 0.437 120.618 120.200 -0.032 0.000 2.204 298 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 298 E C 1.731 178.304 176.600 -0.046 0.000 0.990 298 E CA 0.994 57.374 56.400 -0.034 0.000 0.821 298 E CB 0.076 29.758 29.700 -0.031 0.000 0.750 298 E HN 0.181 nan 8.360 nan 0.000 0.477 299 A N 0.964 123.746 122.820 -0.063 0.000 1.878 299 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 299 A C 1.975 179.500 177.584 -0.099 0.000 1.192 299 A CA 1.037 53.020 52.037 -0.090 0.000 0.619 299 A CB -0.357 18.570 19.000 -0.121 0.000 0.837 299 A HN 0.239 nan 8.150 nan 0.000 0.446 300 E N -0.318 119.827 120.200 -0.090 0.000 2.265 300 E HA -0.152 4.198 4.350 -0.000 0.000 0.196 300 E C 1.524 178.103 176.600 -0.036 0.000 0.996 300 E CA 0.610 56.970 56.400 -0.067 0.000 0.832 300 E CB -0.186 29.499 29.700 -0.025 0.000 0.756 300 E HN 0.384 nan 8.360 nan 0.000 0.491 301 L N 1.075 122.277 121.223 -0.035 0.000 2.131 301 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 301 L C 2.112 178.963 176.870 -0.031 0.000 1.092 301 L CA 1.560 56.385 54.840 -0.025 0.000 0.759 301 L CB -0.352 41.693 42.059 -0.024 0.000 0.903 301 L HN 0.035 nan 8.230 nan 0.000 0.435 302 E N -1.010 119.163 120.200 -0.046 0.000 2.076 302 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 302 E C 2.144 178.715 176.600 -0.049 0.000 0.979 302 E CA 0.547 56.918 56.400 -0.049 0.000 0.807 302 E CB -0.445 29.218 29.700 -0.062 0.000 0.761 302 E HN 0.275 nan 8.360 nan 0.000 0.454 303 L N 1.305 122.493 121.223 -0.058 0.000 1.956 303 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 303 L C 2.232 179.102 176.870 -0.000 0.000 1.073 303 L CA 2.588 57.409 54.840 -0.032 0.000 0.762 303 L CB -1.006 41.044 42.059 -0.014 0.000 0.889 303 L HN 0.081 nan 8.230 nan 0.000 0.433 304 A N -0.698 122.126 122.820 0.006 0.000 1.849 304 A HA -0.340 3.980 4.320 -0.000 0.000 0.217 304 A C 2.269 179.843 177.584 -0.017 0.000 1.202 304 A CA 2.206 54.245 52.037 0.005 0.000 0.629 304 A CB -1.195 17.809 19.000 0.006 0.000 0.834 304 A HN 0.700 nan 8.150 nan 0.000 0.447 305 E N -0.202 119.984 120.200 -0.023 0.000 2.095 305 E HA -0.318 4.032 4.350 -0.000 0.000 0.212 305 E C 1.705 178.275 176.600 -0.050 0.000 1.044 305 E CA 1.965 58.346 56.400 -0.032 0.000 0.857 305 E CB -0.359 29.323 29.700 -0.030 0.000 0.764 305 E HN 0.643 nan 8.360 nan 0.000 0.462 306 N N 0.254 118.921 118.700 -0.055 0.000 2.300 306 N HA -0.124 4.616 4.740 -0.000 0.000 0.179 306 N C 2.001 177.451 175.510 -0.100 0.000 1.016 306 N CA 0.881 53.880 53.050 -0.085 0.000 0.876 306 N CB -0.418 38.027 38.487 -0.071 0.000 0.979 306 N HN 0.230 nan 8.380 nan 0.000 0.432 307 R N 1.391 121.857 120.500 -0.056 0.000 2.154 307 R HA -0.144 4.196 4.340 -0.000 0.000 0.248 307 R C 1.603 177.862 176.300 -0.067 0.000 1.155 307 R CA 1.563 57.639 56.100 -0.041 0.000 0.979 307 R CB 0.056 30.356 30.300 -0.000 0.000 0.869 307 R HN 0.250 nan 8.270 nan 0.000 0.452 308 E N -0.604 119.551 120.200 -0.076 0.000 2.447 308 E HA 0.075 4.425 4.350 -0.000 0.000 0.204 308 E C 1.602 178.127 176.600 -0.126 0.000 0.977 308 E CA -0.125 56.226 56.400 -0.081 0.000 0.950 308 E CB 0.133 29.803 29.700 -0.051 0.000 0.975 308 E HN 0.348 nan 8.360 nan 0.000 0.496 309 I N 1.070 121.543 120.570 -0.162 0.000 2.623 309 I HA -0.289 3.881 4.170 -0.000 0.000 0.261 309 I C 1.496 177.332 176.117 -0.467 0.000 1.204 309 I CA 0.724 61.886 61.300 -0.230 0.000 1.444 309 I CB 0.136 38.006 38.000 -0.216 0.000 1.094 309 I HN 0.264 nan 8.210 nan 0.000 0.451 310 L N 0.295 121.249 121.223 -0.448 0.000 1.988 310 L HA -0.240 4.100 4.340 -0.000 0.000 0.207 310 L C 2.457 179.203 176.870 -0.207 0.000 1.071 310 L CA 1.531 56.071 54.840 -0.501 0.000 0.744 310 L CB -0.710 41.202 42.059 -0.245 0.000 0.893 310 L HN 0.090 nan 8.230 nan 0.000 0.433 311 K N 0.421 120.753 120.400 -0.113 0.000 2.173 311 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 311 K C 0.147 176.747 176.600 -0.001 0.000 1.046 311 K CA 1.204 57.466 56.287 -0.041 0.000 0.929 311 K CB -0.301 32.174 32.500 -0.042 0.000 0.720 311 K HN 0.358 nan 8.250 nan 0.000 0.453 312 E N 1.898 122.099 120.200 0.002 0.000 1.986 312 E HA 0.119 4.469 4.350 -0.000 0.000 0.264 312 E C -2.280 174.431 176.600 0.185 0.000 1.023 312 E CA -1.924 54.512 56.400 0.059 0.000 0.834 312 E CB 0.614 30.337 29.700 0.038 0.000 1.111 312 E HN 0.144 nan 8.360 nan 0.000 0.417 313 P HA -0.052 nan 4.420 nan 0.000 0.272 313 P C 0.284 177.680 177.300 0.160 0.000 1.254 313 P CA -0.301 62.960 63.100 0.267 0.000 0.795 313 P CB 0.682 32.453 31.700 0.119 0.000 1.022 314 V N -2.147 117.760 119.914 -0.012 0.000 3.859 314 V HA 0.157 4.277 4.120 -0.000 0.000 0.277 314 V C 2.177 178.285 176.094 0.023 0.000 1.173 314 V CA 0.161 62.453 62.300 -0.015 0.000 0.872 314 V CB -0.687 31.047 31.823 -0.147 0.000 1.240 314 V HN 0.753 nan 8.190 nan 0.000 0.437 315 H N 0.709 119.777 119.070 -0.004 0.000 2.428 315 H HA 0.059 4.615 4.556 -0.000 0.000 0.296 315 H C 1.486 176.844 175.328 0.049 0.000 1.062 315 H CA 1.031 57.095 56.048 0.028 0.000 1.350 315 H CB -0.579 29.197 29.762 0.023 0.000 1.403 315 H HN 0.900 nan 8.280 nan 0.000 0.533 316 G N 1.714 110.267 108.800 -0.413 0.000 2.435 316 G HA2 0.143 4.103 3.960 -0.000 0.000 0.277 316 G HA3 0.143 4.103 3.960 -0.000 0.000 0.277 316 G C -0.547 174.210 174.900 -0.237 0.000 0.612 316 G CA 0.704 45.577 45.100 -0.379 0.000 2.058 316 G HN 0.286 nan 8.290 nan 0.000 0.554 317 V N 1.193 120.937 119.914 -0.283 0.000 2.841 317 V HA 0.263 4.383 4.120 -0.000 0.000 0.258 317 V C -1.147 175.001 176.094 0.091 0.000 0.973 317 V CA -0.999 61.291 62.300 -0.018 0.000 0.921 317 V CB 0.704 32.562 31.823 0.059 0.000 1.053 317 V HN 0.442 nan 8.190 nan 0.000 0.498 318 Y N 5.584 125.887 120.300 0.005 0.000 2.477 318 Y HA 0.430 4.980 4.550 -0.000 0.000 0.332 318 Y C -1.233 174.735 175.900 0.114 0.000 1.151 318 Y CA -1.888 56.257 58.100 0.076 0.000 1.349 318 Y CB 0.653 39.176 38.460 0.105 0.000 1.108 318 Y HN 0.711 nan 8.280 nan 0.000 0.567 319 Y N 4.840 125.116 120.300 -0.041 0.000 2.730 319 Y HA 0.221 4.771 4.550 -0.000 0.000 0.357 319 Y C 0.180 175.891 175.900 -0.314 0.000 1.167 319 Y CA 0.062 58.068 58.100 -0.157 0.000 1.579 319 Y CB 0.050 38.581 38.460 0.118 0.000 1.262 319 Y HN 0.601 nan 8.280 nan 0.000 0.510 320 D N 9.059 128.935 120.400 -0.873 0.000 2.435 320 D HA 0.136 4.776 4.640 -0.000 0.000 0.230 320 D C -1.971 173.865 176.300 -0.773 0.000 1.215 320 D CA -2.014 51.483 54.000 -0.839 0.000 0.947 320 D CB 1.278 41.613 40.800 -0.775 0.000 1.048 320 D HN 0.382 nan 8.370 nan 0.000 0.512 321 P HA -0.123 nan 4.420 nan 0.000 0.226 321 P C 1.221 178.325 177.300 -0.328 0.000 1.146 321 P CA 0.620 63.305 63.100 -0.691 0.000 0.773 321 P CB 0.378 31.801 31.700 -0.462 0.000 0.772 322 S N -1.308 114.233 115.700 -0.265 0.000 2.356 322 S HA -0.001 4.469 4.470 -0.000 0.000 0.219 322 S C 1.051 175.560 174.600 -0.152 0.000 1.036 322 S CA 0.552 58.660 58.200 -0.153 0.000 0.965 322 S CB -0.400 62.739 63.200 -0.101 0.000 0.864 322 S HN -0.121 nan 8.310 nan 0.000 0.471 323 K N 2.260 122.545 120.400 -0.191 0.000 2.180 323 K HA 0.262 4.582 4.320 -0.000 0.000 0.251 323 K C -0.505 175.988 176.600 -0.180 0.000 1.014 323 K CA -0.176 56.012 56.287 -0.165 0.000 0.913 323 K CB 0.080 32.474 32.500 -0.176 0.000 1.008 323 K HN 0.396 nan 8.250 nan 0.000 0.490 324 D N 0.465 120.772 120.400 -0.157 0.000 2.193 324 D HA 0.260 4.900 4.640 -0.000 0.000 0.249 324 D C -0.436 175.716 176.300 -0.246 0.000 1.034 324 D CA -0.650 53.243 54.000 -0.179 0.000 0.902 324 D CB 0.693 41.406 40.800 -0.147 0.000 1.182 324 D HN 0.392 nan 8.370 nan 0.000 0.436 325 L N 0.853 121.881 121.223 -0.325 0.000 2.326 325 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 325 L C -0.862 175.689 176.870 -0.532 0.000 1.092 325 L CA -0.761 53.792 54.840 -0.479 0.000 0.810 325 L CB 0.854 42.537 42.059 -0.626 0.000 1.153 325 L HN 0.224 nan 8.230 nan 0.000 0.439 326 I N 2.952 123.087 120.570 -0.725 0.000 2.406 326 I HA 0.592 4.762 4.170 -0.000 0.000 0.290 326 I C 0.462 176.035 176.117 -0.907 0.000 0.999 326 I CA -0.597 60.243 61.300 -0.767 0.000 1.124 326 I CB 1.274 38.844 38.000 -0.718 0.000 1.289 326 I HN 0.841 nan 8.210 nan 0.000 0.441 327 A N 5.387 127.799 122.820 -0.680 0.000 2.295 327 A HA 0.735 5.055 4.320 -0.000 0.000 0.318 327 A C -0.247 177.209 177.584 -0.212 0.000 1.134 327 A CA -0.402 51.304 52.037 -0.553 0.000 0.827 327 A CB 1.281 19.632 19.000 -1.082 0.000 1.136 327 A HN 0.800 nan 8.150 nan 0.000 0.493 328 E N 1.354 121.572 120.200 0.031 0.000 2.307 328 E HA 0.510 4.860 4.350 -0.000 0.000 0.280 328 E C -1.820 174.929 176.600 0.248 0.000 0.900 328 E CA -0.322 56.173 56.400 0.159 0.000 0.790 328 E CB 1.274 31.109 29.700 0.225 0.000 1.261 328 E HN 0.625 nan 8.360 nan 0.000 0.405 329 I N 3.617 124.339 120.570 0.253 0.000 2.441 329 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 329 I C -0.548 175.735 176.117 0.276 0.000 0.994 329 I CA -0.912 60.581 61.300 0.322 0.000 1.144 329 I CB 1.689 39.925 38.000 0.393 0.000 1.314 329 I HN 0.373 nan 8.210 nan 0.000 0.445 330 Q N 6.142 126.093 119.800 0.251 0.000 2.341 330 Q HA 0.264 4.604 4.340 -0.000 0.000 0.268 330 Q C -0.643 175.347 176.000 -0.018 0.000 1.013 330 Q CA -0.688 55.161 55.803 0.077 0.000 0.798 330 Q CB 2.047 30.763 28.738 -0.036 0.000 1.253 330 Q HN 0.478 nan 8.270 nan 0.000 0.457 331 K N 2.723 122.899 120.400 -0.373 0.000 2.278 331 K HA 0.032 4.352 4.320 -0.000 0.000 0.289 331 K C 0.387 176.574 176.600 -0.688 0.000 1.080 331 K CA 0.086 55.662 56.287 -1.185 0.000 0.934 331 K CB 0.588 32.311 32.500 -1.295 0.000 1.093 331 K HN 0.339 nan 8.250 nan 0.000 0.459 332 Q N 2.503 121.972 119.800 -0.552 0.000 2.062 332 Q HA 0.138 4.478 4.340 -0.000 0.000 0.196 332 Q C 0.689 176.502 176.000 -0.312 0.000 0.967 332 Q CA 1.614 57.214 55.803 -0.337 0.000 0.832 332 Q CB 0.374 28.998 28.738 -0.189 0.000 0.899 332 Q HN 0.889 nan 8.270 nan 0.000 0.442 333 G N -1.562 107.060 108.800 -0.297 0.000 2.694 333 G HA2 0.301 4.261 3.960 -0.000 0.000 0.246 333 G HA3 0.301 4.261 3.960 -0.000 0.000 0.246 333 G C -1.467 173.325 174.900 -0.180 0.000 1.205 333 G CA -0.875 44.101 45.100 -0.205 0.000 0.891 333 G HN -0.056 nan 8.290 nan 0.000 0.515 334 Q N 0.649 120.391 119.800 -0.095 0.000 2.325 334 Q HA 0.454 4.794 4.340 -0.000 0.000 0.256 334 Q C 1.021 177.007 176.000 -0.024 0.000 1.142 334 Q CA 1.201 56.970 55.803 -0.056 0.000 0.902 334 Q CB 0.605 29.325 28.738 -0.029 0.000 1.350 334 Q HN 1.741 nan 8.270 nan 0.000 0.449 335 G N 1.722 110.530 108.800 0.014 0.000 2.184 335 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.264 335 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.264 335 G C -0.054 174.926 174.900 0.134 0.000 0.975 335 G CA -0.288 44.868 45.100 0.094 0.000 0.642 335 G HN 0.453 nan 8.290 nan 0.000 0.536 336 Q N -0.849 118.959 119.800 0.015 0.000 2.256 336 Q HA 0.654 4.994 4.340 -0.000 0.000 0.254 336 Q C -0.392 175.585 176.000 -0.039 0.000 0.916 336 Q CA -0.007 55.812 55.803 0.027 0.000 0.932 336 Q CB 1.222 29.937 28.738 -0.037 0.000 1.207 336 Q HN 0.483 nan 8.270 nan 0.000 0.426 337 W N -0.048 121.257 121.300 0.009 0.000 3.075 337 W HA 0.519 5.179 4.660 -0.000 0.000 0.334 337 W C -0.590 175.995 176.519 0.110 0.000 1.243 337 W CA -0.265 57.122 57.345 0.070 0.000 1.170 337 W CB 1.814 31.362 29.460 0.146 0.000 1.452 337 W HN 0.362 nan 8.180 nan 0.000 0.572 338 T N 0.689 115.490 114.554 0.412 0.000 2.802 338 T HA 0.608 4.958 4.350 -0.000 0.000 0.311 338 T C -1.657 173.207 174.700 0.273 0.000 1.405 338 T CA -0.852 61.364 62.100 0.194 0.000 1.016 338 T CB 2.029 70.820 68.868 -0.128 0.000 1.352 338 T HN 0.433 nan 8.240 nan 0.000 0.498 339 Y N -0.817 119.553 120.300 0.117 0.000 2.764 339 Y HA 0.803 5.353 4.550 -0.000 0.000 0.331 339 Y C -2.130 173.845 175.900 0.125 0.000 1.280 339 Y CA -1.454 56.721 58.100 0.125 0.000 1.065 339 Y CB 1.113 39.657 38.460 0.141 0.000 1.319 339 Y HN 0.577 nan 8.280 nan 0.000 0.453 340 Q N 1.130 121.101 119.800 0.285 0.000 2.468 340 Q HA 0.639 4.979 4.340 -0.000 0.000 0.263 340 Q C -1.830 174.264 176.000 0.157 0.000 0.979 340 Q CA -0.563 55.381 55.803 0.235 0.000 0.932 340 Q CB 2.616 31.509 28.738 0.258 0.000 1.462 340 Q HN 0.741 nan 8.270 nan 0.000 0.403 341 I N 2.230 122.822 120.570 0.037 0.000 2.474 341 I HA 0.793 4.963 4.170 -0.000 0.000 0.294 341 I C -0.963 174.978 176.117 -0.294 0.000 1.005 341 I CA -1.236 59.856 61.300 -0.346 0.000 1.113 341 I CB 0.954 38.706 38.000 -0.413 0.000 1.289 341 I HN 0.708 nan 8.210 nan 0.000 0.436 342 Y N 2.023 122.185 120.300 -0.230 0.000 2.638 342 Y HA 0.452 5.002 4.550 -0.000 0.000 0.335 342 Y C -0.127 175.626 175.900 -0.243 0.000 1.155 342 Y CA -1.079 56.890 58.100 -0.219 0.000 1.046 342 Y CB 1.072 39.416 38.460 -0.193 0.000 1.303 342 Y HN 0.436 nan 8.280 nan 0.000 0.460 343 Q N -0.242 119.544 119.800 -0.023 0.000 2.396 343 Q HA 0.217 4.557 4.340 -0.000 0.000 0.220 343 Q C -0.586 175.480 176.000 0.111 0.000 0.900 343 Q CA 0.484 56.247 55.803 -0.067 0.000 0.925 343 Q CB 0.725 29.362 28.738 -0.169 0.000 1.065 343 Q HN 0.542 nan 8.270 nan 0.000 0.535 344 E N -0.495 119.778 120.200 0.122 0.000 2.238 344 E HA 0.196 4.546 4.350 -0.000 0.000 0.267 344 E C -2.087 174.367 176.600 -0.243 0.000 0.887 344 E CA -2.401 53.999 56.400 0.000 0.000 0.769 344 E CB 1.306 31.006 29.700 -0.000 0.000 1.187 344 E HN -0.221 nan 8.360 nan 0.000 0.416 345 P HA -0.218 nan 4.420 nan 0.000 0.227 345 P C 0.289 176.726 177.300 -1.438 0.000 1.141 345 P CA 1.978 64.465 63.100 -1.021 0.000 0.964 345 P CB 0.044 31.358 31.700 -0.644 0.000 0.784 346 F N -3.501 116.272 119.950 -0.295 0.000 2.724 346 F HA 0.218 4.745 4.527 -0.000 0.000 0.310 346 F C 0.852 176.532 175.800 -0.200 0.000 1.107 346 F CA -0.110 57.718 58.000 -0.287 0.000 1.218 346 F CB 0.249 39.057 39.000 -0.319 0.000 1.042 346 F HN -0.392 nan 8.300 nan 0.000 0.540 347 K N 2.245 122.584 120.400 -0.103 0.000 2.778 347 K HA 0.209 4.529 4.320 -0.000 0.000 0.238 347 K C -0.563 176.035 176.600 -0.004 0.000 1.233 347 K CA -0.077 56.182 56.287 -0.046 0.000 1.195 347 K CB -0.433 32.063 32.500 -0.006 0.000 1.743 347 K HN 0.198 nan 8.250 nan 0.000 0.418 348 N N 2.145 120.847 118.700 0.002 0.000 2.500 348 N HA 0.077 4.817 4.740 -0.000 0.000 0.236 348 N C 1.011 176.567 175.510 0.077 0.000 1.022 348 N CA -0.287 52.823 53.050 0.100 0.000 0.935 348 N CB 0.965 39.528 38.487 0.127 0.000 1.147 348 N HN 0.088 nan 8.380 nan 0.000 0.512 349 L N 0.044 121.302 121.223 0.059 0.000 2.051 349 L HA -0.147 4.193 4.340 -0.000 0.000 0.214 349 L C 1.179 178.201 176.870 0.252 0.000 1.076 349 L CA 1.480 56.393 54.840 0.122 0.000 0.758 349 L CB -0.424 41.656 42.059 0.035 0.000 0.890 349 L HN 0.587 nan 8.230 nan 0.000 0.433 350 K N -0.418 120.120 120.400 0.230 0.000 2.578 350 K HA 0.327 4.647 4.320 -0.000 0.000 0.269 350 K C -1.266 175.490 176.600 0.260 0.000 0.941 350 K CA -0.230 56.257 56.287 0.333 0.000 0.847 350 K CB 2.167 34.990 32.500 0.538 0.000 1.397 350 K HN 0.042 nan 8.250 nan 0.000 0.422 351 T N -0.887 113.785 114.554 0.196 0.000 2.901 351 T HA 0.906 5.256 4.350 -0.000 0.000 0.293 351 T C -0.096 174.491 174.700 -0.189 0.000 1.084 351 T CA -0.544 61.546 62.100 -0.017 0.000 1.008 351 T CB 2.101 71.023 68.868 0.091 0.000 1.170 351 T HN 0.710 nan 8.240 nan 0.000 0.509 352 G N 0.284 108.559 108.800 -0.874 0.000 2.576 352 G HA2 0.560 4.520 3.960 -0.000 0.000 0.290 352 G HA3 0.560 4.520 3.960 -0.000 0.000 0.290 352 G C -2.043 172.541 174.900 -0.525 0.000 1.442 352 G CA -1.024 43.781 45.100 -0.492 0.000 0.792 352 G HN 0.850 nan 8.290 nan 0.000 0.491 353 K N -0.612 119.804 120.400 0.027 0.000 2.259 353 K HA 0.641 4.961 4.320 -0.000 0.000 0.252 353 K C -1.737 175.103 176.600 0.400 0.000 0.936 353 K CA -0.899 55.496 56.287 0.180 0.000 0.810 353 K CB 2.020 34.591 32.500 0.118 0.000 1.143 353 K HN 0.454 nan 8.250 nan 0.000 0.427 354 Y N 2.254 122.729 120.300 0.291 0.000 2.341 354 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 354 Y C -1.440 174.594 175.900 0.224 0.000 1.014 354 Y CA -1.383 56.865 58.100 0.246 0.000 1.111 354 Y CB 1.507 40.095 38.460 0.213 0.000 1.194 354 Y HN 0.667 nan 8.280 nan 0.000 0.462 355 A N 6.065 129.009 122.820 0.207 0.000 2.356 355 A HA 0.865 5.185 4.320 -0.000 0.000 0.310 355 A C -0.944 176.545 177.584 -0.159 0.000 1.075 355 A CA -0.823 51.208 52.037 -0.011 0.000 0.746 355 A CB 1.006 20.059 19.000 0.089 0.000 1.221 355 A HN 0.775 nan 8.150 nan 0.000 0.443 356 R N 1.478 121.844 120.500 -0.224 0.000 3.066 356 R HA 0.373 4.713 4.340 -0.000 0.000 0.201 356 R C -0.137 176.103 176.300 -0.099 0.000 1.606 356 R CA 0.468 56.468 56.100 -0.167 0.000 1.062 356 R CB 0.260 30.393 30.300 -0.278 0.000 1.545 356 R HN 1.368 nan 8.270 nan 0.000 0.543 357 M N 1.056 120.633 119.600 -0.040 0.000 2.508 357 M HA 0.163 4.643 4.480 -0.000 0.000 0.447 357 M C 1.026 177.318 176.300 -0.012 0.000 1.654 357 M CA 1.468 56.759 55.300 -0.015 0.000 0.944 357 M CB -1.750 30.849 32.600 -0.003 0.000 2.088 357 M HN 0.624 nan 8.290 nan 0.000 0.506 358 R N 3.336 123.835 120.500 -0.001 0.000 2.633 358 R HA 0.476 4.816 4.340 -0.000 0.000 0.357 358 R C 1.192 177.491 176.300 -0.002 0.000 0.923 358 R CA 0.936 57.038 56.100 0.003 0.000 1.046 358 R CB -1.314 28.995 30.300 0.016 0.000 0.924 358 R HN 2.274 nan 8.270 nan 0.000 0.413 359 G N 0.059 108.857 108.800 -0.004 0.000 3.584 359 G HA2 0.312 4.272 3.960 -0.000 0.000 0.152 359 G HA3 0.312 4.272 3.960 -0.000 0.000 0.152 359 G C 1.533 176.433 174.900 0.000 0.000 1.298 359 G CA 0.562 45.661 45.100 -0.002 0.000 0.935 359 G HN 1.180 nan 8.290 nan 0.000 0.516 360 A N -0.258 122.563 122.820 0.001 0.000 2.070 360 A HA 0.422 4.742 4.320 -0.000 0.000 0.220 360 A C 1.172 178.760 177.584 0.006 0.000 1.159 360 A CA 2.544 54.584 52.037 0.005 0.000 0.656 360 A CB -1.021 17.983 19.000 0.007 0.000 0.800 360 A HN 2.013 nan 8.150 nan 0.000 0.453 361 H N -3.476 115.593 119.070 -0.002 0.000 3.278 361 H HA 0.632 5.188 4.556 -0.000 0.000 0.326 361 H C 0.122 175.436 175.328 -0.023 0.000 1.113 361 H CA 0.450 56.492 56.048 -0.009 0.000 1.553 361 H CB -0.040 29.716 29.762 -0.010 0.000 1.997 361 H HN 0.575 nan 8.280 nan 0.000 0.456 362 T N -0.222 114.319 114.554 -0.021 0.000 3.085 362 T HA 0.397 4.747 4.350 -0.000 0.000 0.264 362 T C 1.295 175.982 174.700 -0.023 0.000 1.019 362 T CA 0.769 62.862 62.100 -0.013 0.000 0.910 362 T CB -0.789 68.076 68.868 -0.006 0.000 1.059 362 T HN 1.397 nan 8.240 nan 0.000 0.542 363 N N 2.431 121.090 118.700 -0.068 0.000 2.396 363 N HA 0.153 4.893 4.740 -0.000 0.000 0.287 363 N C 0.965 176.418 175.510 -0.094 0.000 1.316 363 N CA 0.159 53.140 53.050 -0.115 0.000 0.972 363 N CB -0.495 37.873 38.487 -0.198 0.000 1.341 363 N HN 0.394 nan 8.380 nan 0.000 0.487 364 D N 1.075 121.487 120.400 0.020 0.000 2.269 364 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 364 D C 2.180 178.531 176.300 0.084 0.000 1.007 364 D CA 1.857 55.975 54.000 0.196 0.000 0.855 364 D CB -0.400 40.550 40.800 0.251 0.000 0.979 364 D HN 0.422 nan 8.370 nan 0.000 0.452 365 V N 1.372 121.309 119.914 0.038 0.000 2.257 365 V HA -0.358 3.762 4.120 -0.000 0.000 0.257 365 V C 2.547 178.570 176.094 -0.118 0.000 1.077 365 V CA 2.512 64.844 62.300 0.055 0.000 1.063 365 V CB -0.599 31.241 31.823 0.029 0.000 0.664 365 V HN 0.270 nan 8.190 nan 0.000 0.450 366 K N -0.565 119.541 120.400 -0.490 0.000 2.001 366 K HA -0.294 4.026 4.320 -0.000 0.000 0.214 366 K C 2.296 178.729 176.600 -0.278 0.000 1.050 366 K CA 2.298 58.143 56.287 -0.737 0.000 0.934 366 K CB -0.258 31.695 32.500 -0.913 0.000 0.718 366 K HN 0.569 nan 8.250 nan 0.000 0.443 367 Q N 0.406 120.075 119.800 -0.220 0.000 2.152 367 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 367 Q C 2.099 177.891 176.000 -0.347 0.000 0.985 367 Q CA 1.650 57.325 55.803 -0.212 0.000 0.863 367 Q CB -0.216 28.369 28.738 -0.255 0.000 0.904 367 Q HN 0.266 nan 8.270 nan 0.000 0.422 368 L N 0.133 121.072 121.223 -0.472 0.000 1.961 368 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 368 L C 2.312 179.141 176.870 -0.068 0.000 1.072 368 L CA 2.289 56.822 54.840 -0.511 0.000 0.749 368 L CB -1.268 40.678 42.059 -0.189 0.000 0.889 368 L HN 0.147 nan 8.230 nan 0.000 0.432 369 T N -0.654 114.049 114.554 0.247 0.000 2.649 369 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 369 T C 1.711 176.472 174.700 0.101 0.000 1.036 369 T CA 1.904 64.242 62.100 0.397 0.000 1.157 369 T CB -0.191 68.866 68.868 0.315 0.000 0.861 369 T HN 0.469 nan 8.240 nan 0.000 0.445 370 E N 0.653 120.860 120.200 0.012 0.000 2.000 370 E HA -0.170 4.180 4.350 -0.000 0.000 0.199 370 E C 2.545 179.045 176.600 -0.168 0.000 1.011 370 E CA 1.186 57.562 56.400 -0.038 0.000 0.836 370 E CB -0.659 29.101 29.700 0.100 0.000 0.778 370 E HN 0.545 nan 8.360 nan 0.000 0.462 371 A N 1.616 124.318 122.820 -0.196 0.000 1.883 371 A HA -0.306 4.014 4.320 -0.000 0.000 0.222 371 A C 2.624 180.065 177.584 -0.239 0.000 1.339 371 A CA 2.897 54.723 52.037 -0.351 0.000 0.692 371 A CB -1.423 17.517 19.000 -0.100 0.000 0.845 371 A HN 0.158 nan 8.150 nan 0.000 0.467 372 V N -0.301 119.489 119.914 -0.206 0.000 2.230 372 V HA -0.482 3.638 4.120 -0.000 0.000 0.256 372 V C 2.677 178.661 176.094 -0.184 0.000 1.064 372 V CA 2.892 64.956 62.300 -0.394 0.000 1.050 372 V CB -1.332 30.247 31.823 -0.407 0.000 0.666 372 V HN 0.749 nan 8.190 nan 0.000 0.457 373 Q N -0.503 119.211 119.800 -0.143 0.000 2.077 373 Q HA -0.300 4.040 4.340 -0.000 0.000 0.206 373 Q C 2.397 178.413 176.000 0.026 0.000 0.989 373 Q CA 2.112 57.907 55.803 -0.014 0.000 0.853 373 Q CB -0.343 28.292 28.738 -0.173 0.000 0.907 373 Q HN 0.667 nan 8.270 nan 0.000 0.418 374 K N 0.719 121.063 120.400 -0.095 0.000 2.211 374 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 374 K C 1.761 178.289 176.600 -0.119 0.000 1.047 374 K CA 0.969 57.186 56.287 -0.117 0.000 0.935 374 K CB 0.021 32.333 32.500 -0.314 0.000 0.728 374 K HN 0.184 nan 8.250 nan 0.000 0.452 375 I N 0.288 120.782 120.570 -0.127 0.000 2.235 375 I HA -0.211 3.959 4.170 -0.000 0.000 0.241 375 I C 1.972 178.059 176.117 -0.051 0.000 1.085 375 I CA 1.087 62.278 61.300 -0.182 0.000 1.378 375 I CB -0.636 37.303 38.000 -0.101 0.000 1.076 375 I HN 0.163 nan 8.210 nan 0.000 0.415 376 T N 0.753 115.379 114.554 0.121 0.000 2.635 376 T HA -0.309 4.041 4.350 -0.000 0.000 0.265 376 T C 1.796 176.397 174.700 -0.166 0.000 1.058 376 T CA 2.526 64.608 62.100 -0.030 0.000 1.162 376 T CB -0.990 67.785 68.868 -0.155 0.000 0.859 376 T HN 0.391 nan 8.240 nan 0.000 0.449 377 T N 2.586 117.091 114.554 -0.081 0.000 2.516 377 T HA -0.208 4.142 4.350 -0.000 0.000 0.261 377 T C 1.918 176.563 174.700 -0.092 0.000 1.130 377 T CA 1.688 63.762 62.100 -0.044 0.000 1.193 377 T CB -0.609 68.301 68.868 0.071 0.000 0.864 377 T HN 0.500 nan 8.240 nan 0.000 0.410 378 E N 1.544 121.709 120.200 -0.058 0.000 2.170 378 E HA -0.231 4.119 4.350 -0.000 0.000 0.229 378 E C 2.458 179.035 176.600 -0.039 0.000 1.074 378 E CA 1.950 58.316 56.400 -0.056 0.000 0.930 378 E CB -1.179 28.525 29.700 0.007 0.000 0.806 378 E HN 0.534 nan 8.360 nan 0.000 0.478 379 S N 1.474 117.222 115.700 0.079 0.000 2.369 379 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 379 S C 2.290 176.938 174.600 0.079 0.000 1.043 379 S CA 1.704 60.056 58.200 0.253 0.000 1.074 379 S CB -0.612 62.535 63.200 -0.088 0.000 0.962 379 S HN 0.221 nan 8.310 nan 0.000 0.433 380 I N 1.481 121.957 120.570 -0.157 0.000 2.052 380 I HA -0.220 3.950 4.170 -0.000 0.000 0.235 380 I C 2.310 178.247 176.117 -0.300 0.000 1.046 380 I CA 1.197 62.320 61.300 -0.295 0.000 1.308 380 I CB -1.044 36.751 38.000 -0.342 0.000 1.031 380 I HN 0.106 nan 8.210 nan 0.000 0.395 381 V N 1.114 120.846 119.914 -0.304 0.000 2.265 381 V HA -0.367 3.753 4.120 -0.000 0.000 0.259 381 V C 2.178 178.069 176.094 -0.339 0.000 1.084 381 V CA 2.601 64.727 62.300 -0.290 0.000 1.076 381 V CB -0.713 30.959 31.823 -0.252 0.000 0.680 381 V HN 0.368 nan 8.190 nan 0.000 0.452 382 I N -2.422 117.771 120.570 -0.628 0.000 2.364 382 I HA -0.089 4.081 4.170 -0.000 0.000 0.241 382 I C 2.190 177.521 176.117 -1.311 0.000 1.082 382 I CA 1.465 62.058 61.300 -1.180 0.000 1.401 382 I CB -0.352 36.349 38.000 -2.166 0.000 1.126 382 I HN 0.304 nan 8.210 nan 0.000 0.429 383 W N 0.653 121.543 121.300 -0.684 0.000 3.013 383 W HA 0.388 5.048 4.660 -0.000 0.000 0.280 383 W C 0.989 176.869 176.519 -1.064 0.000 1.249 383 W CA 0.575 57.362 57.345 -0.930 0.000 1.577 383 W CB -0.278 28.633 29.460 -0.915 0.000 1.057 383 W HN 0.299 nan 8.180 nan 0.000 0.613 384 G N 3.110 111.545 108.800 -0.607 0.000 2.401 384 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.283 384 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.283 384 G C -0.169 174.422 174.900 -0.514 0.000 1.117 384 G CA 0.521 45.315 45.100 -0.510 0.000 1.051 384 G HN 0.332 nan 8.290 nan 0.000 0.510 385 K N -1.842 118.337 120.400 -0.369 0.000 2.660 385 K HA 0.602 4.922 4.320 -0.000 0.000 0.285 385 K C -0.423 176.040 176.600 -0.229 0.000 0.997 385 K CA -0.653 55.451 56.287 -0.304 0.000 0.861 385 K CB 0.337 32.712 32.500 -0.209 0.000 1.469 385 K HN 0.543 nan 8.250 nan 0.000 0.395 386 T N 0.547 114.994 114.554 -0.178 0.000 2.749 386 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 386 T C -1.817 172.746 174.700 -0.229 0.000 0.936 386 T CA -1.236 60.753 62.100 -0.185 0.000 1.060 386 T CB 0.626 69.427 68.868 -0.110 0.000 0.904 386 T HN 0.375 nan 8.240 nan 0.000 0.500 387 P HA 0.263 nan 4.420 nan 0.000 0.302 387 P C -0.701 176.370 177.300 -0.382 0.000 1.301 387 P CA -0.660 62.151 63.100 -0.482 0.000 0.745 387 P CB 0.776 32.021 31.700 -0.758 0.000 1.331 388 K N -0.162 119.991 120.400 -0.412 0.000 2.425 388 K HA 0.384 4.704 4.320 -0.000 0.000 0.259 388 K C -1.056 175.393 176.600 -0.251 0.000 0.978 388 K CA -0.484 55.667 56.287 -0.228 0.000 0.883 388 K CB 0.041 32.434 32.500 -0.180 0.000 1.110 388 K HN 0.150 nan 8.250 nan 0.000 0.436 389 F N 2.988 122.865 119.950 -0.122 0.000 2.427 389 F HA 0.248 4.775 4.527 -0.000 0.000 0.352 389 F C 0.625 176.322 175.800 -0.172 0.000 1.100 389 F CA -0.183 57.742 58.000 -0.124 0.000 1.191 389 F CB 1.107 40.059 39.000 -0.081 0.000 1.128 389 F HN 0.235 nan 8.300 nan 0.000 0.533 390 K N 5.296 125.732 120.400 0.060 0.000 2.300 390 K HA 0.374 4.693 4.320 -0.000 0.000 0.264 390 K C -0.972 175.621 176.600 -0.012 0.000 1.083 390 K CA -0.292 55.986 56.287 -0.014 0.000 0.958 390 K CB 0.591 33.114 32.500 0.038 0.000 1.318 390 K HN 0.516 nan 8.250 nan 0.000 0.448 391 L N 5.469 126.578 121.223 -0.191 0.000 2.315 391 L HA 0.210 4.550 4.340 -0.000 0.000 0.283 391 L C -1.679 175.222 176.870 0.052 0.000 1.089 391 L CA -1.741 52.996 54.840 -0.172 0.000 0.833 391 L CB 0.394 42.116 42.059 -0.562 0.000 1.170 391 L HN 0.336 nan 8.230 nan 0.000 0.442 392 P HA 0.214 nan 4.420 nan 0.000 0.225 392 P C -0.477 176.938 177.300 0.192 0.000 1.813 392 P CA 0.394 63.594 63.100 0.165 0.000 1.013 392 P CB 0.544 32.350 31.700 0.177 0.000 1.961 393 I N -0.862 119.835 120.570 0.211 0.000 3.149 393 I HA 0.247 4.417 4.170 -0.000 0.000 0.310 393 I C -1.236 174.933 176.117 0.086 0.000 1.343 393 I CA -1.293 60.113 61.300 0.177 0.000 0.955 393 I CB 2.939 41.076 38.000 0.228 0.000 1.309 393 I HN -0.101 nan 8.210 nan 0.000 0.478 394 Q N 3.759 123.546 119.800 -0.021 0.000 2.314 394 Q HA 0.111 4.451 4.340 -0.000 0.000 0.258 394 Q C 0.680 176.365 176.000 -0.525 0.000 0.954 394 Q CA 0.044 55.753 55.803 -0.155 0.000 0.890 394 Q CB 1.557 30.258 28.738 -0.061 0.000 1.210 394 Q HN 0.622 nan 8.270 nan 0.000 0.410 395 K N 3.430 123.383 120.400 -0.745 0.000 2.000 395 K HA -0.291 4.029 4.320 -0.000 0.000 0.218 395 K C 1.224 177.507 176.600 -0.527 0.000 1.053 395 K CA 2.477 58.093 56.287 -1.119 0.000 0.946 395 K CB 0.068 32.351 32.500 -0.362 0.000 0.723 395 K HN 0.737 nan 8.250 nan 0.000 0.446 396 E N -0.204 119.864 120.200 -0.220 0.000 2.085 396 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 396 E C 2.057 178.658 176.600 0.002 0.000 0.994 396 E CA 2.102 58.462 56.400 -0.068 0.000 0.801 396 E CB -0.258 29.443 29.700 0.002 0.000 0.743 396 E HN 0.401 nan 8.360 nan 0.000 0.453 397 T N 0.592 115.156 114.554 0.018 0.000 2.622 397 T HA -0.208 4.142 4.350 -0.000 0.000 0.266 397 T C 1.281 176.145 174.700 0.273 0.000 1.047 397 T CA 1.303 63.493 62.100 0.150 0.000 1.159 397 T CB -0.487 68.429 68.868 0.080 0.000 0.863 397 T HN 0.422 nan 8.240 nan 0.000 0.422 398 W N 2.258 123.515 121.300 -0.072 0.000 2.338 398 W HA -0.099 4.561 4.660 -0.000 0.000 0.304 398 W C 1.430 178.020 176.519 0.119 0.000 1.212 398 W CA 1.163 58.505 57.345 -0.006 0.000 1.264 398 W CB -0.278 29.027 29.460 -0.258 0.000 1.142 398 W HN 0.386 nan 8.180 nan 0.000 0.512 399 E N -0.357 119.860 120.200 0.028 0.000 2.533 399 E HA -0.103 4.247 4.350 -0.000 0.000 0.203 399 E C 0.784 177.346 176.600 -0.062 0.000 1.101 399 E CA 0.848 57.216 56.400 -0.054 0.000 0.894 399 E CB 0.002 29.570 29.700 -0.220 0.000 0.843 399 E HN 0.135 nan 8.360 nan 0.000 0.552 400 T N -1.966 112.580 114.554 -0.013 0.000 3.087 400 T HA 0.097 4.447 4.350 -0.000 0.000 0.283 400 T C 0.166 174.446 174.700 -0.700 0.000 0.956 400 T CA -0.265 61.682 62.100 -0.255 0.000 0.894 400 T CB 0.198 69.025 68.868 -0.067 0.000 1.160 400 T HN 0.255 nan 8.240 nan 0.000 0.532 401 W N -0.631 120.508 121.300 -0.268 0.000 2.607 401 W HA 0.304 4.964 4.660 0.000 0.000 0.189 401 W C 1.730 178.012 176.519 -0.396 0.000 0.941 401 W CA -1.253 55.923 57.345 -0.281 0.000 1.190 401 W CB -0.330 29.128 29.460 -0.004 0.000 0.738 401 W HN 0.242 nan 8.180 nan 0.000 0.734 402 W N 0.440 121.473 121.300 -0.445 0.000 2.304 402 W HA -0.226 4.434 4.660 -0.000 0.000 0.315 402 W C 1.563 178.006 176.519 -0.127 0.000 1.233 402 W CA 2.039 59.071 57.345 -0.522 0.000 1.261 402 W CB -2.129 26.522 29.460 -1.349 0.000 1.150 402 W HN -0.095 nan 8.180 nan 0.000 0.494 403 T N 1.218 114.816 114.554 -1.592 0.000 3.026 403 T HA -0.264 4.086 4.350 -0.000 0.000 0.271 403 T C 1.588 175.918 174.700 -0.615 0.000 1.149 403 T CA 2.216 63.505 62.100 -1.352 0.000 1.088 403 T CB -0.247 67.668 68.868 -1.588 0.000 0.857 403 T HN 0.332 nan 8.240 nan 0.000 0.551 404 E N -0.305 119.542 120.200 -0.587 0.000 2.057 404 E HA 0.025 4.375 4.350 -0.000 0.000 0.190 404 E C 1.255 177.511 176.600 -0.574 0.000 0.969 404 E CA 1.115 57.122 56.400 -0.655 0.000 0.812 404 E CB -0.399 28.737 29.700 -0.939 0.000 0.777 404 E HN 0.769 nan 8.360 nan 0.000 0.455 405 Y N -1.067 119.228 120.300 -0.009 0.000 2.478 405 Y HA 0.192 4.742 4.550 -0.000 0.000 0.261 405 Y C 0.483 176.411 175.900 0.046 0.000 1.127 405 Y CA -0.571 57.539 58.100 0.016 0.000 1.288 405 Y CB -0.246 38.236 38.460 0.037 0.000 1.084 405 Y HN 0.066 nan 8.280 nan 0.000 0.530 406 W N 4.520 125.844 121.300 0.041 0.000 2.591 406 W HA 0.078 4.738 4.660 0.000 0.000 0.330 406 W C -0.273 176.240 176.519 -0.011 0.000 1.435 406 W CA 0.656 58.043 57.345 0.070 0.000 1.350 406 W CB 0.238 29.771 29.460 0.121 0.000 1.434 406 W HN 0.158 nan 8.180 nan 0.000 0.553 407 Q N 5.075 124.735 119.800 -0.235 0.000 2.831 407 Q HA 0.456 4.796 4.340 -0.000 0.000 0.366 407 Q C -0.850 174.945 176.000 -0.340 0.000 0.899 407 Q CA -0.110 55.608 55.803 -0.142 0.000 0.987 407 Q CB 0.403 29.101 28.738 -0.068 0.000 1.382 407 Q HN 0.464 nan 8.270 nan 0.000 0.403 408 A N -0.646 121.913 122.820 -0.435 0.000 2.532 408 A HA 0.606 4.926 4.320 -0.000 0.000 0.290 408 A C 0.692 178.087 177.584 -0.314 0.000 1.143 408 A CA -0.305 51.328 52.037 -0.674 0.000 0.728 408 A CB 1.156 19.370 19.000 -1.309 0.000 1.317 408 A HN 0.386 nan 8.150 nan 0.000 0.414 409 T N -2.039 112.037 114.554 -0.797 0.000 2.939 409 T HA 0.126 4.476 4.350 -0.000 0.000 0.254 409 T C 0.745 175.326 174.700 -0.200 0.000 1.041 409 T CA 0.578 62.420 62.100 -0.430 0.000 1.142 409 T CB -0.346 68.251 68.868 -0.451 0.000 0.874 409 T HN 0.720 nan 8.240 nan 0.000 0.452 410 W N 0.917 122.339 121.300 0.204 0.000 2.390 410 W HA 0.759 5.419 4.660 -0.000 0.000 0.362 410 W C -0.904 175.782 176.519 0.280 0.000 1.206 410 W CA -1.537 55.898 57.345 0.150 0.000 1.355 410 W CB 0.598 30.082 29.460 0.040 0.000 1.278 410 W HN -0.044 nan 8.180 nan 0.000 0.653 411 I N 2.922 123.776 120.570 0.473 0.000 2.500 411 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 411 I C -2.164 173.923 176.117 -0.049 0.000 1.063 411 I CA -2.265 59.109 61.300 0.122 0.000 1.062 411 I CB 2.333 40.065 38.000 -0.446 0.000 1.223 411 I HN -0.039 nan 8.210 nan 0.000 0.435 412 P HA 0.208 nan 4.420 nan 0.000 0.277 412 P C -0.926 176.115 177.300 -0.431 0.000 1.240 412 P CA -0.443 62.604 63.100 -0.089 0.000 0.798 412 P CB 0.846 32.661 31.700 0.191 0.000 0.979 413 E N 1.576 121.601 120.200 -0.293 0.000 2.338 413 E HA 0.214 4.564 4.350 -0.000 0.000 0.272 413 E C -0.471 176.013 176.600 -0.194 0.000 1.029 413 E CA 0.088 56.263 56.400 -0.375 0.000 0.872 413 E CB 0.339 29.937 29.700 -0.170 0.000 1.015 413 E HN 0.461 nan 8.360 nan 0.000 0.417 414 W N 1.104 122.344 121.300 -0.101 0.000 3.039 414 W HA 0.579 5.239 4.660 -0.000 0.000 0.354 414 W C -0.707 175.565 176.519 -0.411 0.000 1.206 414 W CA -1.336 55.863 57.345 -0.242 0.000 1.134 414 W CB 0.187 29.397 29.460 -0.417 0.000 1.493 414 W HN 0.590 nan 8.180 nan 0.000 0.591 415 E N -0.255 119.738 120.200 -0.345 0.000 2.437 415 E HA 0.687 5.037 4.350 -0.000 0.000 0.280 415 E C -2.027 173.970 176.600 -1.004 0.000 1.044 415 E CA -0.971 55.078 56.400 -0.585 0.000 0.826 415 E CB 2.132 31.758 29.700 -0.124 0.000 1.358 415 E HN 0.234 nan 8.360 nan 0.000 0.459 416 F N 0.717 120.644 119.950 -0.038 0.000 2.482 416 F HA 0.423 4.950 4.527 -0.000 0.000 0.331 416 F C -0.056 175.744 175.800 0.001 0.000 1.115 416 F CA -1.208 56.755 58.000 -0.060 0.000 0.955 416 F CB 2.182 41.130 39.000 -0.088 0.000 1.136 416 F HN 0.390 nan 8.300 nan 0.000 0.452 417 V N 0.057 120.051 119.914 0.133 0.000 2.385 417 V HA 0.419 4.539 4.120 -0.000 0.000 0.269 417 V C -0.195 175.967 176.094 0.114 0.000 1.043 417 V CA -0.571 61.794 62.300 0.109 0.000 0.906 417 V CB 0.829 32.705 31.823 0.087 0.000 0.995 417 V HN 0.845 nan 8.190 nan 0.000 0.467 418 N N 2.626 121.386 118.700 0.100 0.000 2.279 418 N HA 0.178 4.918 4.740 -0.000 0.000 0.226 418 N C -0.098 175.450 175.510 0.063 0.000 1.126 418 N CA -0.137 52.961 53.050 0.079 0.000 0.846 418 N CB 0.599 39.132 38.487 0.076 0.000 1.050 418 N HN 0.734 nan 8.380 nan 0.000 0.502 419 T N 2.707 117.301 114.554 0.066 0.000 2.842 419 T HA 0.279 4.629 4.350 -0.000 0.000 0.308 419 T C -2.259 172.474 174.700 0.056 0.000 1.041 419 T CA -1.424 60.711 62.100 0.057 0.000 0.964 419 T CB 1.385 70.291 68.868 0.063 0.000 0.972 419 T HN 0.044 nan 8.240 nan 0.000 0.460 420 P HA 0.270 nan 4.420 nan 0.000 0.271 420 P C -2.682 174.643 177.300 0.042 0.000 1.233 420 P CA -1.190 61.928 63.100 0.030 0.000 0.789 420 P CB -0.106 31.602 31.700 0.014 0.000 0.951 421 P HA 0.320 nan 4.420 nan 0.000 0.294 421 P C 0.528 177.865 177.300 0.061 0.000 1.389 421 P CA -0.443 62.694 63.100 0.062 0.000 0.875 421 P CB 1.079 32.807 31.700 0.047 0.000 1.018 422 L N 2.858 124.133 121.223 0.087 0.000 2.156 422 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 422 L C 2.248 179.207 176.870 0.149 0.000 1.095 422 L CA 0.910 55.797 54.840 0.077 0.000 0.770 422 L CB -0.352 41.730 42.059 0.038 0.000 0.914 422 L HN 0.127 nan 8.230 nan 0.000 0.439 423 V N -0.516 119.532 119.914 0.224 0.000 2.982 423 V HA -0.242 3.878 4.120 -0.000 0.000 0.265 423 V C 1.407 177.633 176.094 0.220 0.000 1.122 423 V CA 0.982 63.464 62.300 0.303 0.000 1.143 423 V CB -1.001 31.014 31.823 0.319 0.000 0.726 423 V HN 0.316 nan 8.190 nan 0.000 0.507 424 K N 1.679 122.139 120.400 0.101 0.000 2.307 424 K HA 0.251 4.571 4.320 -0.000 0.000 0.285 424 K C -0.257 176.334 176.600 -0.014 0.000 1.073 424 K CA 0.005 56.292 56.287 0.000 0.000 0.996 424 K CB -0.200 32.263 32.500 -0.063 0.000 0.994 424 K HN 0.511 nan 8.250 nan 0.000 0.452 425 L N 1.007 122.237 121.223 0.012 0.000 2.539 425 L HA 0.567 4.907 4.340 -0.000 0.000 0.251 425 L C 0.475 177.261 176.870 -0.140 0.000 1.382 425 L CA -1.198 53.644 54.840 0.004 0.000 1.448 425 L CB 0.043 42.242 42.059 0.234 0.000 1.824 425 L HN 0.401 nan 8.230 nan 0.000 0.544 426 W N -1.185 120.180 121.300 0.107 0.000 2.863 426 W HA 0.154 4.814 4.660 0.000 0.000 0.258 426 W C 0.911 177.477 176.519 0.078 0.000 1.298 426 W CA 0.244 57.630 57.345 0.067 0.000 1.451 426 W CB -0.006 29.490 29.460 0.061 0.000 1.107 426 W HN 0.366 nan 8.180 nan 0.000 0.641 427 Y N 0.000 120.418 120.300 0.197 0.000 2.660 427 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 427 Y CA 0.000 58.175 58.100 0.125 0.000 1.940 427 Y CB 0.000 38.524 38.460 0.107 0.000 1.050 427 Y HN 0.000 nan 8.280 nan 0.000 0.758