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 1aiq_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSERIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.658 176.600 0.096 0.000 0.988 2 K CA 0.000 56.344 56.287 0.094 0.000 0.838 2 K CB 0.000 32.540 32.500 0.067 0.000 1.064 3 Q N 0.806 120.681 119.800 0.125 0.000 2.050 3 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 3 Q C 2.017 178.107 176.000 0.149 0.000 0.980 3 Q CA 2.275 58.140 55.803 0.103 0.000 0.840 3 Q CB -0.672 28.076 28.738 0.016 0.000 0.898 3 Q HN 0.453 nan 8.270 nan 0.000 0.424 4 Y N 0.668 121.019 120.300 0.086 0.000 2.128 4 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 4 Y C 1.636 177.522 175.900 -0.025 0.000 1.154 4 Y CA 1.138 59.244 58.100 0.010 0.000 1.149 4 Y CB -0.186 38.263 38.460 -0.017 0.000 0.976 4 Y HN 0.068 nan 8.280 nan 0.000 0.505 5 L N 0.687 121.900 121.223 -0.017 0.000 2.046 5 L HA -0.184 4.156 4.340 0.000 0.000 0.208 5 L C 2.373 179.168 176.870 -0.125 0.000 1.077 5 L CA 1.760 56.535 54.840 -0.107 0.000 0.747 5 L CB -1.308 40.754 42.059 0.005 0.000 0.896 5 L HN 0.304 nan 8.230 nan 0.000 0.432 6 E N -0.910 119.255 120.200 -0.060 0.000 2.077 6 E HA -0.253 4.097 4.350 0.000 0.000 0.193 6 E C 2.114 178.655 176.600 -0.100 0.000 0.989 6 E CA 1.033 57.405 56.400 -0.046 0.000 0.800 6 E CB -0.159 29.546 29.700 0.008 0.000 0.746 6 E HN 0.256 nan 8.360 nan 0.000 0.452 7 L N 0.338 121.463 121.223 -0.163 0.000 2.056 7 L HA -0.135 4.205 4.340 0.000 0.000 0.207 7 L C 2.069 178.761 176.870 -0.297 0.000 1.078 7 L CA 1.640 56.298 54.840 -0.304 0.000 0.749 7 L CB -0.279 41.561 42.059 -0.366 0.000 0.901 7 L HN 0.182 nan 8.230 nan 0.000 0.433 8 M N -1.115 118.281 119.600 -0.340 0.000 2.080 8 M HA -0.262 4.218 4.480 0.000 0.000 0.260 8 M C 2.346 178.541 176.300 -0.175 0.000 1.068 8 M CA 2.074 57.197 55.300 -0.294 0.000 1.109 8 M CB -0.207 32.181 32.600 -0.354 0.000 1.342 8 M HN 0.382 nan 8.290 nan 0.000 0.405 9 Q N 0.564 120.282 119.800 -0.137 0.000 2.119 9 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 9 Q C 1.783 177.743 176.000 -0.066 0.000 0.972 9 Q CA 1.746 57.501 55.803 -0.079 0.000 0.847 9 Q CB -0.164 28.545 28.738 -0.049 0.000 0.903 9 Q HN 0.374 nan 8.270 nan 0.000 0.433 10 K N -0.947 119.402 120.400 -0.084 0.000 2.057 10 K HA -0.109 4.211 4.320 0.000 0.000 0.207 10 K C 1.731 178.295 176.600 -0.060 0.000 1.049 10 K CA 1.422 57.671 56.287 -0.064 0.000 0.931 10 K CB -0.034 32.416 32.500 -0.083 0.000 0.714 10 K HN 0.141 nan 8.250 nan 0.000 0.440 11 V N 1.694 121.554 119.914 -0.089 0.000 2.343 11 V HA -0.242 3.878 4.120 0.000 0.000 0.247 11 V C 2.291 178.363 176.094 -0.036 0.000 1.051 11 V CA 1.545 63.809 62.300 -0.060 0.000 1.036 11 V CB -0.350 31.429 31.823 -0.074 0.000 0.654 11 V HN 0.331 nan 8.190 nan 0.000 0.451 12 L N -0.340 120.855 121.223 -0.046 0.000 2.056 12 L HA -0.142 4.198 4.340 0.000 0.000 0.207 12 L C 2.343 179.212 176.870 -0.001 0.000 1.078 12 L CA 1.486 56.311 54.840 -0.025 0.000 0.749 12 L CB -0.658 41.380 42.059 -0.035 0.000 0.901 12 L HN 0.332 nan 8.230 nan 0.000 0.433 13 D N 0.036 120.433 120.400 -0.005 0.000 2.123 13 D HA -0.134 4.506 4.640 0.000 0.000 0.200 13 D C 1.734 178.039 176.300 0.008 0.000 0.976 13 D CA 1.242 55.246 54.000 0.005 0.000 0.831 13 D CB 0.100 40.901 40.800 0.003 0.000 0.974 13 D HN 0.461 nan 8.370 nan 0.000 0.469 14 E N -0.078 120.125 120.200 0.005 0.000 2.539 14 E HA 0.252 4.602 4.350 0.000 0.000 0.215 14 E C 1.082 177.692 176.600 0.017 0.000 0.965 14 E CA -0.202 56.205 56.400 0.013 0.000 1.019 14 E CB 0.779 30.490 29.700 0.017 0.000 1.059 14 E HN -0.001 nan 8.360 nan 0.000 0.496 15 G N 1.213 110.020 108.800 0.012 0.000 2.484 15 G HA2 0.092 4.052 3.960 0.000 0.000 0.235 15 G HA3 0.092 4.052 3.960 0.000 0.000 0.235 15 G C -0.250 174.662 174.900 0.020 0.000 1.282 15 G CA 0.106 45.217 45.100 0.018 0.000 0.857 15 G HN -0.077 nan 8.290 nan 0.000 0.571 16 T N 0.925 115.493 114.554 0.023 0.000 2.824 16 T HA 0.338 4.688 4.350 0.000 0.000 0.280 16 T C 0.212 174.917 174.700 0.008 0.000 0.995 16 T CA -0.235 61.875 62.100 0.016 0.000 1.009 16 T CB 1.461 70.339 68.868 0.017 0.000 0.955 16 T HN 0.600 nan 8.240 nan 0.000 0.452 17 Q N 2.708 122.511 119.800 0.004 0.000 2.313 17 Q HA 0.313 4.653 4.340 0.000 0.000 0.266 17 Q C -0.709 175.286 176.000 -0.009 0.000 0.989 17 Q CA 0.413 56.215 55.803 -0.002 0.000 0.890 17 Q CB 0.375 29.115 28.738 0.002 0.000 1.200 17 Q HN 0.416 nan 8.270 nan 0.000 0.396 18 K N 2.796 123.184 120.400 -0.021 0.000 2.426 18 K HA 0.288 4.609 4.320 0.000 0.000 0.251 18 K C -1.133 175.452 176.600 -0.025 0.000 0.941 18 K CA -0.866 55.404 56.287 -0.027 0.000 0.808 18 K CB 1.546 34.019 32.500 -0.045 0.000 1.265 18 K HN 0.609 nan 8.250 nan 0.000 0.432 19 N N 3.464 122.156 118.700 -0.014 0.000 2.469 19 N HA 0.004 4.744 4.740 0.000 0.000 0.239 19 N C -0.990 174.518 175.510 -0.003 0.000 1.053 19 N CA -0.226 52.822 53.050 -0.002 0.000 0.937 19 N CB 0.662 39.152 38.487 0.004 0.000 1.163 19 N HN 0.639 nan 8.380 nan 0.000 0.509 20 D N 3.057 123.458 120.400 0.001 0.000 2.433 20 D HA 0.021 4.662 4.640 0.000 0.000 0.255 20 D C 1.176 177.504 176.300 0.046 0.000 1.226 20 D CA -0.380 53.625 54.000 0.008 0.000 1.015 20 D CB 0.977 41.776 40.800 -0.002 0.000 1.091 20 D HN 0.614 nan 8.370 nan 0.000 0.527 21 R N -1.277 119.262 120.500 0.064 0.000 2.189 21 R HA -0.098 4.242 4.340 0.000 0.000 0.223 21 R C 1.861 178.210 176.300 0.082 0.000 1.092 21 R CA 1.757 57.902 56.100 0.075 0.000 0.989 21 R CB -1.157 29.198 30.300 0.091 0.000 0.876 21 R HN 0.570 nan 8.270 nan 0.000 0.457 22 T N -3.435 111.180 114.554 0.101 0.000 3.067 22 T HA 0.191 4.541 4.350 0.000 0.000 0.261 22 T C 1.587 176.317 174.700 0.050 0.000 1.110 22 T CA 0.393 62.541 62.100 0.080 0.000 1.113 22 T CB 0.027 68.941 68.868 0.076 0.000 0.917 22 T HN 0.527 nan 8.240 nan 0.000 0.499 23 G N 0.241 109.074 108.800 0.055 0.000 2.159 23 G HA2 -0.297 3.664 3.960 0.000 0.000 0.256 23 G HA3 -0.297 3.664 3.960 0.000 0.000 0.256 23 G C 0.821 175.743 174.900 0.035 0.000 0.977 23 G CA 0.647 45.769 45.100 0.037 0.000 0.652 23 G HN 0.553 nan 8.290 nan 0.000 0.531 24 T N -0.009 114.579 114.554 0.056 0.000 2.978 24 T HA 0.445 4.795 4.350 0.000 0.000 0.262 24 T C 1.558 176.306 174.700 0.079 0.000 1.063 24 T CA 1.765 63.898 62.100 0.056 0.000 1.140 24 T CB -0.039 68.857 68.868 0.046 0.000 0.886 24 T HN 2.186 nan 8.240 nan 0.000 0.470 25 G N 1.555 110.410 108.800 0.092 0.000 2.785 25 G HA2 0.118 4.078 3.960 0.000 0.000 0.686 25 G HA3 0.118 4.078 3.960 0.000 0.000 0.686 25 G C -0.256 174.663 174.900 0.032 0.000 1.155 25 G CA -0.559 44.568 45.100 0.044 0.000 0.760 25 G HN 0.747 nan 8.290 nan 0.000 0.624 26 T N -0.879 113.640 114.554 -0.057 0.000 2.864 26 T HA 0.756 5.106 4.350 0.000 0.000 0.299 26 T C -0.401 174.260 174.700 -0.065 0.000 1.166 26 T CA -0.996 61.020 62.100 -0.139 0.000 1.007 26 T CB 2.237 70.885 68.868 -0.367 0.000 1.219 26 T HN 1.145 nan 8.240 nan 0.000 0.506 27 L N 2.217 123.418 121.223 -0.037 0.000 2.276 27 L HA 0.621 4.961 4.340 0.000 0.000 0.286 27 L C -0.160 176.725 176.870 0.025 0.000 1.024 27 L CA -0.524 54.315 54.840 -0.003 0.000 0.826 27 L CB 1.432 43.492 42.059 0.001 0.000 1.211 27 L HN 0.912 nan 8.230 nan 0.000 0.422 28 S N 4.915 120.636 115.700 0.035 0.000 2.532 28 S HA 0.771 5.241 4.470 0.000 0.000 0.301 28 S C -0.572 174.078 174.600 0.084 0.000 1.083 28 S CA -0.638 57.611 58.200 0.081 0.000 1.025 28 S CB 1.473 64.720 63.200 0.077 0.000 1.056 28 S HN 0.512 nan 8.310 nan 0.000 0.494 29 I N 0.588 121.224 120.570 0.109 0.000 2.892 29 I HA 0.787 4.957 4.170 0.000 0.000 0.306 29 I C -1.640 174.603 176.117 0.210 0.000 1.078 29 I CA -1.091 60.282 61.300 0.121 0.000 1.032 29 I CB 1.959 39.997 38.000 0.063 0.000 1.229 29 I HN 0.566 nan 8.210 nan 0.000 0.435 30 F N 3.263 123.235 119.950 0.037 0.000 2.477 30 F HA 0.777 5.304 4.527 -0.000 0.000 0.335 30 F C 0.274 176.093 175.800 0.032 0.000 1.130 30 F CA -0.118 57.902 58.000 0.033 0.000 0.948 30 F CB 1.340 40.355 39.000 0.025 0.000 1.154 30 F HN 0.998 nan 8.300 nan 0.000 0.439 31 G N 5.331 113.771 108.800 -0.599 0.000 3.399 31 G HA2 0.050 4.010 3.960 0.000 0.000 0.685 31 G HA3 0.050 4.010 3.960 0.000 0.000 0.685 31 G C -1.541 173.279 174.900 -0.133 0.000 0.952 31 G CA -0.235 44.562 45.100 -0.504 0.000 0.793 31 G HN 1.225 nan 8.290 nan 0.000 0.492 32 H N 1.465 120.383 119.070 -0.253 0.000 3.037 32 H HA 0.697 5.253 4.556 0.000 0.000 0.336 32 H C -1.157 174.102 175.328 -0.116 0.000 1.323 32 H CA -0.356 55.636 56.048 -0.093 0.000 1.159 32 H CB 2.395 32.201 29.762 0.073 0.000 1.882 32 H HN 0.832 nan 8.280 nan 0.000 0.535 33 Q N 3.669 123.105 119.800 -0.606 0.000 2.340 33 Q HA 0.535 4.875 4.340 0.000 0.000 0.276 33 Q C -1.594 174.224 176.000 -0.304 0.000 1.048 33 Q CA -0.822 54.791 55.803 -0.316 0.000 0.832 33 Q CB 2.558 31.118 28.738 -0.297 0.000 1.373 33 Q HN 0.651 nan 8.270 nan 0.000 0.409 34 M N 1.261 120.826 119.600 -0.058 0.000 2.484 34 M HA 0.637 5.117 4.480 0.000 0.000 0.289 34 M C -1.478 174.611 176.300 -0.352 0.000 1.206 34 M CA -1.001 54.178 55.300 -0.202 0.000 0.892 34 M CB 2.705 35.220 32.600 -0.142 0.000 1.712 34 M HN 0.573 nan 8.290 nan 0.000 0.462 35 R N 1.729 121.918 120.500 -0.518 0.000 2.599 35 R HA 0.760 5.101 4.340 0.000 0.000 0.295 35 R C -2.241 173.703 176.300 -0.594 0.000 0.963 35 R CA -0.380 55.465 56.100 -0.426 0.000 0.883 35 R CB 1.566 31.728 30.300 -0.231 0.000 1.171 35 R HN 0.763 nan 8.270 nan 0.000 0.450 36 F N 2.813 122.791 119.950 0.046 0.000 2.460 36 F HA 0.286 4.813 4.527 -0.000 0.000 0.341 36 F C 0.269 176.122 175.800 0.089 0.000 1.130 36 F CA -1.013 57.037 58.000 0.084 0.000 0.962 36 F CB 1.587 40.674 39.000 0.145 0.000 1.171 36 F HN 0.417 nan 8.300 nan 0.000 0.436 37 N N 3.723 122.544 118.700 0.201 0.000 2.402 37 N HA 0.071 4.811 4.740 0.000 0.000 0.252 37 N C 0.696 176.308 175.510 0.170 0.000 1.118 37 N CA -0.104 53.035 53.050 0.149 0.000 0.945 37 N CB 0.686 39.230 38.487 0.095 0.000 1.147 37 N HN 0.531 nan 8.380 nan 0.000 0.495 38 L N 2.754 124.081 121.223 0.172 0.000 2.353 38 L HA -0.061 4.279 4.340 0.000 0.000 0.220 38 L C 2.090 179.059 176.870 0.164 0.000 1.133 38 L CA 1.192 56.137 54.840 0.174 0.000 0.798 38 L CB -0.661 41.479 42.059 0.134 0.000 0.922 38 L HN 0.624 nan 8.230 nan 0.000 0.445 39 Q N -0.696 119.177 119.800 0.122 0.000 2.230 39 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 39 Q C 1.226 177.291 176.000 0.108 0.000 0.963 39 Q CA 0.911 56.778 55.803 0.106 0.000 0.866 39 Q CB -0.030 28.755 28.738 0.078 0.000 0.931 39 Q HN 0.514 nan 8.270 nan 0.000 0.452 40 D N -0.027 120.440 120.400 0.111 0.000 2.363 40 D HA 0.135 4.775 4.640 0.000 0.000 0.220 40 D C 0.725 177.090 176.300 0.110 0.000 0.994 40 D CA 0.839 54.900 54.000 0.101 0.000 0.890 40 D CB 0.497 41.356 40.800 0.099 0.000 0.906 40 D HN 0.270 nan 8.370 nan 0.000 0.530 41 G N -0.142 108.739 108.800 0.135 0.000 2.334 41 G HA2 -0.020 3.940 3.960 0.000 0.000 0.566 41 G HA3 -0.020 3.940 3.960 0.000 0.000 0.566 41 G C -1.392 173.607 174.900 0.166 0.000 1.413 41 G CA -1.175 44.011 45.100 0.142 0.000 0.993 41 G HN -0.005 nan 8.290 nan 0.000 0.642 42 F N 2.934 122.867 119.950 -0.027 0.000 2.504 42 F HA 0.512 5.038 4.527 -0.000 0.000 0.369 42 F C -1.188 174.526 175.800 -0.143 0.000 1.082 42 F CA -1.840 56.097 58.000 -0.105 0.000 1.216 42 F CB 1.331 40.203 39.000 -0.214 0.000 1.108 42 F HN 0.185 nan 8.300 nan 0.000 0.554 43 P HA 0.089 nan 4.420 nan 0.000 0.225 43 P C -0.869 176.053 177.300 -0.630 0.000 1.813 43 P CA -0.031 62.725 63.100 -0.573 0.000 1.013 43 P CB 0.161 31.388 31.700 -0.789 0.000 1.961 44 L N 3.895 124.888 121.223 -0.383 0.000 2.272 44 L HA 0.250 4.590 4.340 0.000 0.000 0.289 44 L C 0.259 176.998 176.870 -0.217 0.000 1.032 44 L CA -0.990 53.640 54.840 -0.349 0.000 0.810 44 L CB 1.513 43.350 42.059 -0.370 0.000 1.205 44 L HN 0.041 nan 8.230 nan 0.000 0.422 45 V N 2.665 122.421 119.914 -0.264 0.000 2.644 45 V HA 0.155 4.275 4.120 0.000 0.000 0.305 45 V C 1.089 177.225 176.094 0.070 0.000 1.053 45 V CA 0.841 63.035 62.300 -0.178 0.000 1.186 45 V CB 0.313 31.897 31.823 -0.398 0.000 0.895 45 V HN 1.028 nan 8.190 nan 0.000 0.490 46 T N 0.166 114.784 114.554 0.107 0.000 3.014 46 T HA -0.021 4.329 4.350 0.000 0.000 0.250 46 T C 1.371 176.165 174.700 0.157 0.000 1.060 46 T CA 0.713 62.909 62.100 0.161 0.000 1.040 46 T CB -0.448 68.513 68.868 0.155 0.000 0.971 46 T HN 1.136 nan 8.240 nan 0.000 0.497 47 T N -0.111 114.496 114.554 0.089 0.000 3.215 47 T HA 0.220 4.570 4.350 0.000 0.000 0.254 47 T C 0.278 174.972 174.700 -0.010 0.000 1.149 47 T CA -0.252 61.831 62.100 -0.027 0.000 1.042 47 T CB -0.630 68.159 68.868 -0.131 0.000 0.966 47 T HN 0.744 nan 8.240 nan 0.000 0.534 48 K N 0.220 120.634 120.400 0.023 0.000 2.570 48 K HA 0.319 4.640 4.320 0.000 0.000 0.256 48 K C -1.089 175.499 176.600 -0.020 0.000 0.939 48 K CA -0.881 55.405 56.287 -0.001 0.000 0.833 48 K CB 1.539 34.006 32.500 -0.056 0.000 1.318 48 K HN 0.057 nan 8.250 nan 0.000 0.433 49 R N 3.414 123.887 120.500 -0.045 0.000 2.449 49 R HA 0.172 4.512 4.340 0.000 0.000 0.296 49 R C -0.987 175.211 176.300 -0.170 0.000 1.047 49 R CA -0.043 56.003 56.100 -0.090 0.000 1.018 49 R CB 0.171 30.392 30.300 -0.131 0.000 0.962 49 R HN 0.689 nan 8.270 nan 0.000 0.428 50 C N 3.218 122.478 119.300 -0.067 0.000 2.399 50 C HA 0.346 4.806 4.460 0.000 0.000 0.348 50 C C -0.435 174.360 174.990 -0.326 0.000 1.183 50 C CA -0.673 58.214 59.018 -0.218 0.000 2.023 50 C CB 0.981 28.613 27.740 -0.180 0.000 2.361 50 C HN 0.837 nan 8.230 nan 0.000 0.521 51 H N 1.809 120.877 119.070 -0.002 0.000 2.746 51 H HA 0.195 4.751 4.556 0.000 0.000 0.269 51 H C 0.792 176.056 175.328 -0.107 0.000 1.248 51 H CA -0.553 55.498 56.048 0.005 0.000 1.258 51 H CB 0.467 30.274 29.762 0.076 0.000 1.441 51 H HN 0.465 nan 8.280 nan 0.000 0.508 52 L N 2.229 123.428 121.223 -0.040 0.000 2.127 52 L HA -0.167 4.173 4.340 0.000 0.000 0.211 52 L C 2.506 179.387 176.870 0.019 0.000 1.089 52 L CA 1.531 56.297 54.840 -0.123 0.000 0.757 52 L CB -0.470 41.493 42.059 -0.159 0.000 0.899 52 L HN 0.548 nan 8.230 nan 0.000 0.434 53 R N -0.550 120.063 120.500 0.188 0.000 2.091 53 R HA -0.136 4.204 4.340 0.000 0.000 0.238 53 R C 2.005 178.437 176.300 0.219 0.000 1.136 53 R CA 1.922 58.203 56.100 0.302 0.000 0.959 53 R CB -0.362 30.041 30.300 0.171 0.000 0.856 53 R HN 0.604 nan 8.270 nan 0.000 0.437 54 S N 0.310 116.107 115.700 0.162 0.000 2.436 54 S HA 0.002 4.472 4.470 0.000 0.000 0.228 54 S C 2.171 176.875 174.600 0.173 0.000 1.014 54 S CA 0.719 59.050 58.200 0.218 0.000 0.950 54 S CB -0.213 63.197 63.200 0.349 0.000 0.784 54 S HN 0.270 nan 8.310 nan 0.000 0.504 55 I N 1.253 121.750 120.570 -0.123 0.000 2.202 55 I HA -0.139 4.031 4.170 0.000 0.000 0.242 55 I C 2.198 178.221 176.117 -0.158 0.000 1.091 55 I CA 1.194 62.304 61.300 -0.316 0.000 1.368 55 I CB -0.393 37.244 38.000 -0.605 0.000 1.058 55 I HN 0.194 nan 8.210 nan 0.000 0.410 56 I N 0.215 120.709 120.570 -0.128 0.000 2.142 56 I HA -0.326 3.844 4.170 0.000 0.000 0.240 56 I C 2.492 178.582 176.117 -0.044 0.000 1.078 56 I CA 1.836 63.038 61.300 -0.164 0.000 1.343 56 I CB -0.509 37.411 38.000 -0.134 0.000 1.046 56 I HN 0.168 nan 8.210 nan 0.000 0.405 57 H N -0.458 118.698 119.070 0.144 0.000 2.387 57 H HA -0.188 4.368 4.556 0.000 0.000 0.299 57 H C 2.198 177.637 175.328 0.185 0.000 1.090 57 H CA 1.659 57.839 56.048 0.220 0.000 1.332 57 H CB 0.022 29.865 29.762 0.135 0.000 1.386 57 H HN 0.363 nan 8.280 nan 0.000 0.516 58 E N 0.381 120.675 120.200 0.157 0.000 2.031 58 E HA -0.188 4.162 4.350 0.000 0.000 0.193 58 E C 2.072 178.445 176.600 -0.378 0.000 0.994 58 E CA 0.958 57.343 56.400 -0.025 0.000 0.800 58 E CB -0.062 29.635 29.700 -0.005 0.000 0.752 58 E HN 0.260 nan 8.360 nan 0.000 0.447 59 L N 1.272 122.321 121.223 -0.290 0.000 1.990 59 L HA -0.212 4.128 4.340 0.000 0.000 0.213 59 L C 2.268 179.131 176.870 -0.011 0.000 1.072 59 L CA 1.658 56.378 54.840 -0.201 0.000 0.755 59 L CB -0.624 41.352 42.059 -0.138 0.000 0.889 59 L HN 0.225 nan 8.230 nan 0.000 0.432 60 L N -2.084 119.171 121.223 0.053 0.000 2.079 60 L HA -0.253 4.088 4.340 0.000 0.000 0.210 60 L C 2.408 179.332 176.870 0.090 0.000 1.081 60 L CA 1.584 56.506 54.840 0.136 0.000 0.752 60 L CB -0.824 41.363 42.059 0.213 0.000 0.896 60 L HN 0.553 nan 8.230 nan 0.000 0.433 61 W N 0.708 121.905 121.300 -0.171 0.000 2.358 61 W HA -0.225 4.436 4.660 0.001 0.000 0.303 61 W C 2.265 178.748 176.519 -0.059 0.000 1.208 61 W CA 1.213 58.399 57.345 -0.265 0.000 1.274 61 W CB -0.350 29.018 29.460 -0.152 0.000 1.138 61 W HN -0.014 nan 8.180 nan 0.000 0.515 62 F N 0.489 120.340 119.950 -0.165 0.000 2.075 62 F HA -0.167 4.360 4.527 0.000 0.000 0.297 62 F C 2.327 178.052 175.800 -0.125 0.000 1.113 62 F CA 1.319 59.059 58.000 -0.434 0.000 1.218 62 F CB -1.587 37.031 39.000 -0.636 0.000 0.984 62 F HN -0.174 nan 8.300 nan 0.000 0.472 63 L N -0.227 121.203 121.223 0.344 0.000 2.349 63 L HA -0.203 4.137 4.340 0.000 0.000 0.220 63 L C 1.999 179.108 176.870 0.398 0.000 1.130 63 L CA 0.809 55.939 54.840 0.484 0.000 0.791 63 L CB -0.509 41.816 42.059 0.445 0.000 0.918 63 L HN 0.186 nan 8.230 nan 0.000 0.444 64 Q N -0.232 119.658 119.800 0.151 0.000 2.425 64 Q HA 0.139 4.479 4.340 0.000 0.000 0.204 64 Q C 1.477 177.444 176.000 -0.055 0.000 0.933 64 Q CA 0.781 56.603 55.803 0.032 0.000 0.939 64 Q CB 0.283 28.993 28.738 -0.046 0.000 1.044 64 Q HN 0.468 nan 8.270 nan 0.000 0.513 65 G N 2.022 110.786 108.800 -0.060 0.000 2.198 65 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 65 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 65 G C -0.643 174.126 174.900 -0.218 0.000 1.042 65 G CA 0.365 45.400 45.100 -0.109 0.000 0.791 65 G HN 0.323 nan 8.290 nan 0.000 0.502 66 D N -0.644 119.530 120.400 -0.377 0.000 2.177 66 D HA 0.650 5.290 4.640 0.000 0.000 0.247 66 D C 1.507 177.396 176.300 -0.684 0.000 1.063 66 D CA 0.458 54.207 54.000 -0.418 0.000 0.867 66 D CB 1.053 41.637 40.800 -0.360 0.000 1.168 66 D HN 0.223 nan 8.370 nan 0.000 0.445 67 T N -0.472 113.918 114.554 -0.274 0.000 3.091 67 T HA 0.198 4.549 4.350 0.000 0.000 0.277 67 T C 0.316 175.154 174.700 0.229 0.000 0.996 67 T CA -0.558 61.442 62.100 -0.167 0.000 0.897 67 T CB -0.072 68.701 68.868 -0.160 0.000 1.109 67 T HN 0.177 nan 8.240 nan 0.000 0.534 68 N N 2.294 121.210 118.700 0.360 0.000 2.408 68 N HA 0.206 4.946 4.740 0.000 0.000 0.280 68 N C 1.139 176.875 175.510 0.378 0.000 1.002 68 N CA -0.500 52.743 53.050 0.323 0.000 0.907 68 N CB 1.593 40.196 38.487 0.193 0.000 1.161 68 N HN 0.235 nan 8.380 nan 0.000 0.488 69 I N 2.539 123.161 120.570 0.088 0.000 3.241 69 I HA -0.034 4.136 4.170 0.000 0.000 0.280 69 I C 1.498 177.407 176.117 -0.347 0.000 1.320 69 I CA 0.741 61.859 61.300 -0.304 0.000 1.413 69 I CB -1.835 35.922 38.000 -0.406 0.000 1.060 69 I HN 0.414 nan 8.210 nan 0.000 0.500 70 A N 2.108 124.887 122.820 -0.068 0.000 1.870 70 A HA -0.352 3.968 4.320 0.000 0.000 0.219 70 A C 2.320 179.905 177.584 0.002 0.000 1.224 70 A CA 2.378 54.423 52.037 0.012 0.000 0.650 70 A CB -1.772 17.288 19.000 0.100 0.000 0.836 70 A HN 0.630 nan 8.150 nan 0.000 0.454 71 Y N 0.579 120.861 120.300 -0.029 0.000 2.181 71 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 71 Y C 1.888 177.690 175.900 -0.163 0.000 1.179 71 Y CA 2.103 60.189 58.100 -0.024 0.000 1.179 71 Y CB -0.343 38.197 38.460 0.133 0.000 0.973 71 Y HN 0.242 nan 8.280 nan 0.000 0.519 72 L N -1.083 119.965 121.223 -0.292 0.000 2.156 72 L HA -0.193 4.147 4.340 0.000 0.000 0.208 72 L C 2.326 179.011 176.870 -0.308 0.000 1.095 72 L CA 1.441 56.032 54.840 -0.415 0.000 0.770 72 L CB -0.661 41.086 42.059 -0.520 0.000 0.914 72 L HN 0.338 nan 8.230 nan 0.000 0.439 73 H N -0.419 118.503 119.070 -0.246 0.000 2.357 73 H HA -0.135 4.421 4.556 0.000 0.000 0.301 73 H C 2.073 177.256 175.328 -0.242 0.000 1.082 73 H CA 0.845 56.776 56.048 -0.196 0.000 1.342 73 H CB 0.243 29.937 29.762 -0.114 0.000 1.389 73 H HN 0.312 nan 8.280 nan 0.000 0.511 74 E N 0.584 120.700 120.200 -0.140 0.000 2.208 74 E HA -0.206 4.144 4.350 0.000 0.000 0.202 74 E C 0.537 176.945 176.600 -0.321 0.000 1.014 74 E CA 1.386 57.659 56.400 -0.212 0.000 0.819 74 E CB -0.061 29.479 29.700 -0.267 0.000 0.735 74 E HN 0.553 nan 8.360 nan 0.000 0.469 75 N N -0.199 118.215 118.700 -0.477 0.000 2.275 75 N HA 0.122 4.862 4.740 0.000 0.000 0.236 75 N C -0.926 174.322 175.510 -0.437 0.000 1.154 75 N CA -0.028 52.662 53.050 -0.601 0.000 0.866 75 N CB 0.609 38.374 38.487 -1.203 0.000 1.093 75 N HN 0.112 nan 8.380 nan 0.000 0.515 76 N N -0.881 117.662 118.700 -0.261 0.000 2.741 76 N HA -0.173 4.567 4.740 0.000 0.000 0.250 76 N C -0.958 174.468 175.510 -0.141 0.000 1.115 76 N CA 0.448 53.392 53.050 -0.177 0.000 0.724 76 N CB -0.976 37.404 38.487 -0.177 0.000 1.090 76 N HN 0.170 nan 8.380 nan 0.000 0.558 77 V N -0.770 119.063 119.914 -0.134 0.000 2.370 77 V HA 0.532 4.652 4.120 0.000 0.000 0.283 77 V C 0.678 176.782 176.094 0.016 0.000 1.023 77 V CA 0.343 62.602 62.300 -0.069 0.000 0.857 77 V CB 1.880 33.658 31.823 -0.074 0.000 0.985 77 V HN 0.163 nan 8.190 nan 0.000 0.443 78 T N 5.806 120.380 114.554 0.034 0.000 3.040 78 T HA 0.207 4.557 4.350 0.000 0.000 0.266 78 T C 1.534 176.272 174.700 0.064 0.000 1.005 78 T CA 0.660 62.817 62.100 0.095 0.000 0.906 78 T CB -0.388 68.508 68.868 0.047 0.000 1.082 78 T HN 0.805 nan 8.240 nan 0.000 0.531 79 I N -2.170 118.396 120.570 -0.007 0.000 2.399 79 I HA -0.071 4.099 4.170 0.000 0.000 0.254 79 I C 1.546 177.605 176.117 -0.096 0.000 1.146 79 I CA 1.465 62.693 61.300 -0.120 0.000 1.412 79 I CB -0.352 37.465 38.000 -0.305 0.000 1.076 79 I HN 0.268 nan 8.210 nan 0.000 0.432 80 W N 1.446 122.828 121.300 0.138 0.000 3.239 80 W HA 0.156 4.816 4.660 0.000 0.000 0.348 80 W C 1.563 178.268 176.519 0.310 0.000 1.183 80 W CA -0.457 57.059 57.345 0.285 0.000 1.819 80 W CB 0.099 29.606 29.460 0.079 0.000 1.091 80 W HN 0.054 nan 8.180 nan 0.000 0.629 81 D N 0.818 121.420 120.400 0.336 0.000 2.104 81 D HA -0.207 4.433 4.640 0.000 0.000 0.194 81 D C 1.605 177.949 176.300 0.072 0.000 0.994 81 D CA 1.561 55.686 54.000 0.210 0.000 0.830 81 D CB -0.245 40.648 40.800 0.156 0.000 0.959 81 D HN 0.135 nan 8.370 nan 0.000 0.452 82 E N -0.501 119.582 120.200 -0.196 0.000 2.267 82 E HA -0.134 4.216 4.350 0.000 0.000 0.197 82 E C 1.620 177.841 176.600 -0.632 0.000 0.998 82 E CA 0.666 56.669 56.400 -0.661 0.000 0.830 82 E CB -0.191 28.642 29.700 -1.444 0.000 0.751 82 E HN 0.544 nan 8.360 nan 0.000 0.491 83 W N -0.056 121.365 121.300 0.201 0.000 3.107 83 W HA 0.479 5.139 4.660 0.000 0.000 0.293 83 W C 0.535 177.168 176.519 0.191 0.000 1.239 83 W CA -0.227 57.257 57.345 0.231 0.000 1.653 83 W CB -0.039 29.645 29.460 0.373 0.000 1.068 83 W HN -0.077 nan 8.180 nan 0.000 0.615 84 A N 2.311 125.329 122.820 0.329 0.000 2.351 84 A HA 0.222 4.542 4.320 0.000 0.000 0.257 84 A C 0.351 178.017 177.584 0.138 0.000 1.087 84 A CA -0.141 52.029 52.037 0.222 0.000 0.798 84 A CB 0.205 19.321 19.000 0.193 0.000 1.033 84 A HN 0.158 nan 8.150 nan 0.000 0.488 85 D N 0.220 120.687 120.400 0.112 0.000 2.414 85 D HA -0.008 4.632 4.640 0.000 0.000 0.259 85 D C 0.840 177.179 176.300 0.066 0.000 1.269 85 D CA 0.054 54.100 54.000 0.077 0.000 1.028 85 D CB 0.132 40.970 40.800 0.063 0.000 1.093 85 D HN 0.671 nan 8.370 nan 0.000 0.545 86 E N -0.936 119.293 120.200 0.048 0.000 2.267 86 E HA -0.233 4.117 4.350 0.000 0.000 0.197 86 E C 0.745 177.375 176.600 0.049 0.000 0.998 86 E CA 1.244 57.669 56.400 0.042 0.000 0.830 86 E CB -0.170 29.547 29.700 0.029 0.000 0.751 86 E HN 0.493 nan 8.360 nan 0.000 0.491 87 N N -1.173 117.559 118.700 0.053 0.000 2.353 87 N HA 0.148 4.888 4.740 0.000 0.000 0.185 87 N C 0.727 176.280 175.510 0.071 0.000 1.098 87 N CA 0.533 53.617 53.050 0.056 0.000 0.872 87 N CB 1.203 39.718 38.487 0.046 0.000 0.970 87 N HN 0.230 nan 8.380 nan 0.000 0.467 88 G N 0.058 108.908 108.800 0.083 0.000 2.141 88 G HA2 -0.211 3.749 3.960 0.000 0.000 0.231 88 G HA3 -0.211 3.749 3.960 0.000 0.000 0.231 88 G C -0.834 174.127 174.900 0.102 0.000 0.984 88 G CA -0.372 44.783 45.100 0.092 0.000 0.660 88 G HN 0.233 nan 8.290 nan 0.000 0.525 89 D N -0.251 120.205 120.400 0.094 0.000 2.210 89 D HA 0.563 5.203 4.640 0.000 0.000 0.249 89 D C 1.442 177.800 176.300 0.097 0.000 1.062 89 D CA -0.277 53.776 54.000 0.088 0.000 0.891 89 D CB 1.515 42.348 40.800 0.056 0.000 1.186 89 D HN 0.145 nan 8.370 nan 0.000 0.432 90 L N 0.840 122.111 121.223 0.080 0.000 2.701 90 L HA 0.283 4.623 4.340 0.000 0.000 0.238 90 L C 1.242 178.108 176.870 -0.006 0.000 1.106 90 L CA 0.022 54.901 54.840 0.065 0.000 0.898 90 L CB 0.208 42.282 42.059 0.024 0.000 1.188 90 L HN 0.640 nan 8.230 nan 0.000 0.508 91 G N 0.998 109.781 108.800 -0.029 0.000 2.610 91 G HA2 -0.151 3.809 3.960 0.000 0.000 0.304 91 G HA3 -0.151 3.809 3.960 0.000 0.000 0.304 91 G C -2.730 172.094 174.900 -0.127 0.000 1.309 91 G CA -0.722 44.336 45.100 -0.069 0.000 0.906 91 G HN -0.083 nan 8.290 nan 0.000 0.521 92 P HA 0.369 nan 4.420 nan 0.000 0.231 92 P C 0.923 178.065 177.300 -0.263 0.000 1.756 92 P CA 0.360 63.345 63.100 -0.192 0.000 0.990 92 P CB -0.247 31.341 31.700 -0.187 0.000 1.973 93 V N -1.324 118.409 119.914 -0.302 0.000 3.709 93 V HA 0.127 4.247 4.120 0.000 0.000 0.276 93 V C 1.493 177.308 176.094 -0.464 0.000 0.967 93 V CA -0.298 61.738 62.300 -0.440 0.000 0.944 93 V CB -0.994 30.555 31.823 -0.457 0.000 1.243 93 V HN 0.113 nan 8.190 nan 0.000 0.413 94 Y N 1.323 121.314 120.300 -0.515 0.000 2.024 94 Y HA -0.291 4.259 4.550 0.000 0.000 0.257 94 Y C 2.758 178.130 175.900 -0.879 0.000 1.233 94 Y CA 2.782 60.391 58.100 -0.819 0.000 1.087 94 Y CB -1.743 35.816 38.460 -1.501 0.000 0.905 94 Y HN 0.760 nan 8.280 nan 0.000 0.503 95 G N -0.470 107.939 108.800 -0.653 0.000 2.476 95 G HA2 -0.315 3.645 3.960 0.000 0.000 0.218 95 G HA3 -0.315 3.645 3.960 0.000 0.000 0.218 95 G C 1.759 176.545 174.900 -0.190 0.000 1.164 95 G CA 1.303 46.130 45.100 -0.455 0.000 0.768 95 G HN 0.224 nan 8.290 nan 0.000 0.560 96 K N 0.035 120.315 120.400 -0.200 0.000 2.057 96 K HA -0.064 4.256 4.320 0.000 0.000 0.206 96 K C 2.585 179.204 176.600 0.032 0.000 1.050 96 K CA 1.122 57.352 56.287 -0.094 0.000 0.935 96 K CB -0.189 32.230 32.500 -0.134 0.000 0.715 96 K HN 0.251 nan 8.250 nan 0.000 0.439 97 Q N -1.023 118.812 119.800 0.058 0.000 2.172 97 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 97 Q C 1.999 178.294 176.000 0.492 0.000 0.964 97 Q CA 0.896 56.852 55.803 0.255 0.000 0.855 97 Q CB -0.311 28.566 28.738 0.232 0.000 0.918 97 Q HN 0.341 nan 8.270 nan 0.000 0.444 98 W N 1.395 122.779 121.300 0.141 0.000 2.381 98 W HA -0.043 4.617 4.660 0.000 0.000 0.301 98 W C 2.067 178.686 176.519 0.166 0.000 1.205 98 W CA 0.675 58.126 57.345 0.176 0.000 1.285 98 W CB -0.149 29.424 29.460 0.189 0.000 1.133 98 W HN 0.106 nan 8.180 nan 0.000 0.521 99 R N -0.962 119.756 120.500 0.364 0.000 2.237 99 R HA 0.324 4.664 4.340 0.000 0.000 0.195 99 R C 0.456 176.845 176.300 0.150 0.000 0.956 99 R CA 0.906 57.136 56.100 0.217 0.000 1.029 99 R CB -0.296 30.075 30.300 0.118 0.000 0.972 99 R HN 0.016 nan 8.270 nan 0.000 0.493 100 A N 0.503 123.431 122.820 0.179 0.000 3.415 100 A HA 0.120 4.440 4.320 0.000 0.000 0.244 100 A C -1.081 176.729 177.584 0.376 0.000 0.988 100 A CA -0.671 51.488 52.037 0.204 0.000 0.991 100 A CB -0.153 18.819 19.000 -0.047 0.000 1.240 100 A HN 0.318 nan 8.150 nan 0.000 0.541 101 W N 3.574 124.967 121.300 0.155 0.000 2.489 101 W HA 0.262 4.922 4.660 -0.000 0.000 0.327 101 W C -2.928 173.633 176.519 0.070 0.000 1.436 101 W CA -1.477 55.930 57.345 0.103 0.000 1.315 101 W CB 0.671 30.168 29.460 0.062 0.000 1.373 101 W HN 0.308 nan 8.180 nan 0.000 0.557 102 P HA 0.071 nan 4.420 nan 0.000 0.282 102 P C 0.006 177.273 177.300 -0.055 0.000 1.262 102 P CA 0.176 63.142 63.100 -0.224 0.000 0.773 102 P CB 0.951 32.484 31.700 -0.279 0.000 0.879 103 T N 0.770 115.311 114.554 -0.021 0.000 2.882 103 T HA 0.321 4.671 4.350 0.000 0.000 0.287 103 T C -1.600 173.093 174.700 -0.012 0.000 1.014 103 T CA -1.846 60.297 62.100 0.072 0.000 1.049 103 T CB 0.034 68.931 68.868 0.050 0.000 1.001 103 T HN 0.164 nan 8.240 nan 0.000 0.525 104 P HA -0.013 nan 4.420 nan 0.000 0.225 104 P C 0.558 177.847 177.300 -0.019 0.000 1.148 104 P CA 1.008 64.106 63.100 -0.004 0.000 0.779 104 P CB -0.247 31.465 31.700 0.020 0.000 0.780 105 D N -2.731 117.659 120.400 -0.017 0.000 2.340 105 D HA 0.259 4.899 4.640 0.000 0.000 0.217 105 D C 1.347 177.626 176.300 -0.036 0.000 1.081 105 D CA 0.228 54.216 54.000 -0.020 0.000 0.842 105 D CB -0.368 40.428 40.800 -0.007 0.000 0.934 105 D HN 0.140 nan 8.370 nan 0.000 0.511 106 G N -0.048 108.708 108.800 -0.073 0.000 2.195 106 G HA2 -0.275 3.685 3.960 0.000 0.000 0.224 106 G HA3 -0.275 3.685 3.960 0.000 0.000 0.224 106 G C 0.489 175.303 174.900 -0.143 0.000 0.990 106 G CA -0.211 44.831 45.100 -0.096 0.000 0.639 106 G HN 0.364 nan 8.290 nan 0.000 0.514 107 R N -0.065 120.362 120.500 -0.123 0.000 2.574 107 R HA 0.683 5.023 4.340 0.000 0.000 0.266 107 R C -0.195 175.955 176.300 -0.250 0.000 1.157 107 R CA -0.405 55.648 56.100 -0.079 0.000 1.187 107 R CB 0.426 30.726 30.300 -0.000 0.000 1.179 107 R HN 0.406 nan 8.270 nan 0.000 0.600 108 H N -0.236 118.875 119.070 0.069 0.000 2.851 108 H HA 0.413 4.969 4.556 0.000 0.000 0.372 108 H C -0.680 174.709 175.328 0.102 0.000 1.158 108 H CA -0.585 55.522 56.048 0.098 0.000 1.159 108 H CB 1.922 31.723 29.762 0.064 0.000 1.757 108 H HN 0.281 nan 8.280 nan 0.000 0.546 109 I N 1.727 122.455 120.570 0.263 0.000 2.474 109 I HA 0.051 4.221 4.170 0.000 0.000 0.294 109 I C -0.217 176.002 176.117 0.171 0.000 1.005 109 I CA -0.679 60.716 61.300 0.158 0.000 1.113 109 I CB 2.043 40.084 38.000 0.069 0.000 1.289 109 I HN 0.426 nan 8.210 nan 0.000 0.436 110 D N 5.656 126.127 120.400 0.118 0.000 2.443 110 D HA 0.175 4.815 4.640 0.000 0.000 0.221 110 D C 0.696 177.060 176.300 0.107 0.000 1.097 110 D CA -0.117 53.960 54.000 0.128 0.000 0.865 110 D CB 1.143 42.005 40.800 0.103 0.000 1.034 110 D HN 0.483 nan 8.370 nan 0.000 0.511 111 Q N 2.742 122.605 119.800 0.104 0.000 2.167 111 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 111 Q C 1.603 177.615 176.000 0.020 0.000 0.970 111 Q CA 0.717 56.526 55.803 0.010 0.000 0.855 111 Q CB 0.505 29.203 28.738 -0.066 0.000 0.911 111 Q HN 0.594 nan 8.270 nan 0.000 0.438 112 I N 0.446 121.095 120.570 0.131 0.000 2.252 112 I HA -0.178 3.992 4.170 0.000 0.000 0.245 112 I C 2.136 178.335 176.117 0.137 0.000 1.102 112 I CA 1.394 62.783 61.300 0.148 0.000 1.385 112 I CB -1.437 36.764 38.000 0.334 0.000 1.064 112 I HN 0.148 nan 8.210 nan 0.000 0.414 113 T N 0.812 115.511 114.554 0.240 0.000 2.746 113 T HA -0.140 4.210 4.350 0.000 0.000 0.267 113 T C 1.940 176.683 174.700 0.072 0.000 1.039 113 T CA 1.994 64.208 62.100 0.190 0.000 1.142 113 T CB -0.269 68.720 68.868 0.202 0.000 0.866 113 T HN 0.344 nan 8.240 nan 0.000 0.444 114 T N 1.715 116.295 114.554 0.045 0.000 2.708 114 T HA -0.082 4.269 4.350 0.000 0.000 0.266 114 T C 2.144 176.827 174.700 -0.028 0.000 1.037 114 T CA 1.003 63.102 62.100 -0.002 0.000 1.146 114 T CB -0.568 68.284 68.868 -0.027 0.000 0.865 114 T HN 0.130 nan 8.240 nan 0.000 0.435 115 V N 1.634 121.523 119.914 -0.042 0.000 2.407 115 V HA -0.108 4.013 4.120 0.000 0.000 0.248 115 V C 2.509 178.533 176.094 -0.116 0.000 1.055 115 V CA 1.113 63.367 62.300 -0.077 0.000 1.049 115 V CB -0.578 31.202 31.823 -0.071 0.000 0.662 115 V HN 0.346 nan 8.190 nan 0.000 0.455 116 L N 0.387 121.552 121.223 -0.097 0.000 2.012 116 L HA -0.198 4.142 4.340 0.000 0.000 0.210 116 L C 2.161 178.991 176.870 -0.067 0.000 1.073 116 L CA 2.215 56.994 54.840 -0.101 0.000 0.748 116 L CB -1.766 40.257 42.059 -0.061 0.000 0.891 116 L HN 0.465 nan 8.230 nan 0.000 0.431 117 N N -1.280 117.400 118.700 -0.034 0.000 2.223 117 N HA -0.200 4.540 4.740 0.000 0.000 0.185 117 N C 1.719 177.207 175.510 -0.036 0.000 1.016 117 N CA 0.783 53.819 53.050 -0.025 0.000 0.863 117 N CB 0.022 38.505 38.487 -0.006 0.000 0.983 117 N HN 0.478 nan 8.380 nan 0.000 0.429 118 Q N 0.478 120.250 119.800 -0.046 0.000 2.083 118 Q HA -0.022 4.318 4.340 0.000 0.000 0.198 118 Q C 2.016 177.982 176.000 -0.056 0.000 0.969 118 Q CA 0.829 56.605 55.803 -0.045 0.000 0.838 118 Q CB 0.015 28.727 28.738 -0.042 0.000 0.900 118 Q HN 0.410 nan 8.270 nan 0.000 0.436 119 L N 0.324 121.498 121.223 -0.082 0.000 2.141 119 L HA -0.198 4.142 4.340 0.000 0.000 0.209 119 L C 2.150 178.978 176.870 -0.070 0.000 1.094 119 L CA 1.177 55.962 54.840 -0.092 0.000 0.763 119 L CB -0.122 41.845 42.059 -0.153 0.000 0.908 119 L HN 0.101 nan 8.230 nan 0.000 0.437 120 K N -0.135 120.229 120.400 -0.060 0.000 2.098 120 K HA -0.029 4.291 4.320 0.000 0.000 0.203 120 K C 1.563 178.142 176.600 -0.035 0.000 1.051 120 K CA 1.312 57.572 56.287 -0.044 0.000 0.957 120 K CB 0.087 32.566 32.500 -0.036 0.000 0.738 120 K HN 0.271 nan 8.250 nan 0.000 0.447 121 N N -0.346 118.334 118.700 -0.033 0.000 2.322 121 N HA -0.028 4.712 4.740 0.000 0.000 0.181 121 N C -0.519 174.973 175.510 -0.029 0.000 1.088 121 N CA 0.427 53.462 53.050 -0.027 0.000 0.885 121 N CB 0.762 39.237 38.487 -0.021 0.000 1.013 121 N HN -0.028 nan 8.380 nan 0.000 0.472 122 D N -0.592 119.787 120.400 -0.034 0.000 3.118 122 D HA 0.123 4.763 4.640 0.000 0.000 0.286 122 D C -2.101 174.173 176.300 -0.043 0.000 1.255 122 D CA -1.624 52.356 54.000 -0.035 0.000 0.748 122 D CB 0.748 41.531 40.800 -0.029 0.000 1.332 122 D HN -0.074 nan 8.370 nan 0.000 0.575 123 P HA -0.075 nan 4.420 nan 0.000 0.221 123 P C 0.520 177.766 177.300 -0.090 0.000 1.145 123 P CA 0.777 63.837 63.100 -0.067 0.000 0.795 123 P CB 0.517 32.175 31.700 -0.071 0.000 0.775 124 D N -0.440 119.911 120.400 -0.081 0.000 2.355 124 D HA -0.009 4.631 4.640 0.000 0.000 0.218 124 D C 0.816 177.079 176.300 -0.062 0.000 1.004 124 D CA 0.365 54.307 54.000 -0.096 0.000 0.880 124 D CB -0.121 40.636 40.800 -0.072 0.000 0.911 124 D HN 0.121 nan 8.370 nan 0.000 0.528 125 S N 0.652 116.329 115.700 -0.038 0.000 2.561 125 S HA -0.105 4.365 4.470 0.000 0.000 0.294 125 S C 1.024 175.633 174.600 0.015 0.000 1.294 125 S CA 0.211 58.403 58.200 -0.012 0.000 1.055 125 S CB 0.636 63.830 63.200 -0.011 0.000 0.819 125 S HN 0.092 nan 8.310 nan 0.000 0.503 126 E N 2.346 122.562 120.200 0.028 0.000 2.463 126 E HA 0.065 4.415 4.350 0.000 0.000 0.193 126 E C 0.577 177.210 176.600 0.054 0.000 1.041 126 E CA -0.040 56.397 56.400 0.061 0.000 0.879 126 E CB 0.187 29.918 29.700 0.051 0.000 0.997 126 E HN 0.644 nan 8.360 nan 0.000 0.478 127 R N 0.787 121.305 120.500 0.030 0.000 2.772 127 R HA 0.313 4.653 4.340 0.000 0.000 0.358 127 R C -0.430 175.864 176.300 -0.011 0.000 1.143 127 R CA -0.261 55.845 56.100 0.009 0.000 1.153 127 R CB -0.337 29.957 30.300 -0.009 0.000 1.329 127 R HN -0.008 nan 8.270 nan 0.000 0.615 128 I N 2.423 123.009 120.570 0.027 0.000 2.224 128 I HA 0.284 4.454 4.170 0.000 0.000 0.293 128 I C -0.211 175.909 176.117 0.006 0.000 1.155 128 I CA -0.142 61.182 61.300 0.041 0.000 1.297 128 I CB 0.181 38.254 38.000 0.122 0.000 1.487 128 I HN 0.277 nan 8.210 nan 0.000 0.564 129 I N 4.999 125.482 120.570 -0.145 0.000 2.689 129 I HA 0.503 4.673 4.170 0.000 0.000 0.299 129 I C -0.615 175.176 176.117 -0.543 0.000 1.059 129 I CA -0.983 60.092 61.300 -0.375 0.000 1.055 129 I CB 2.769 40.525 38.000 -0.406 0.000 1.243 129 I HN -0.009 nan 8.210 nan 0.000 0.425 130 V N 3.588 122.951 119.914 -0.918 0.000 2.531 130 V HA 0.432 4.552 4.120 0.000 0.000 0.301 130 V C -0.433 175.115 176.094 -0.910 0.000 1.034 130 V CA -0.459 61.256 62.300 -0.976 0.000 0.865 130 V CB 1.873 32.780 31.823 -1.526 0.000 0.995 130 V HN 0.752 nan 8.190 nan 0.000 0.424 131 S N 3.102 118.527 115.700 -0.458 0.000 2.502 131 S HA 0.742 5.212 4.470 0.000 0.000 0.304 131 S C 0.581 175.395 174.600 0.356 0.000 1.097 131 S CA 0.244 58.394 58.200 -0.085 0.000 1.045 131 S CB 1.917 65.119 63.200 0.002 0.000 1.019 131 S HN 0.999 nan 8.310 nan 0.000 0.481 132 A N 4.353 127.483 122.820 0.517 0.000 2.303 132 A HA 0.254 4.574 4.320 0.000 0.000 0.217 132 A C 0.558 178.384 177.584 0.403 0.000 1.205 132 A CA -0.443 51.900 52.037 0.509 0.000 0.875 132 A CB -0.017 19.289 19.000 0.511 0.000 0.910 132 A HN 0.864 nan 8.150 nan 0.000 0.501 133 W N 2.219 123.726 121.300 0.345 0.000 1.836 133 W HA 0.200 4.860 4.660 -0.000 0.000 0.449 133 W C -0.312 176.373 176.519 0.276 0.000 0.787 133 W CA -0.395 57.100 57.345 0.250 0.000 1.729 133 W CB -0.457 29.156 29.460 0.256 0.000 1.802 133 W HN 0.408 nan 8.180 nan 0.000 0.257 134 N N 2.739 121.342 118.700 -0.161 0.000 2.602 134 N HA 0.065 4.805 4.740 0.000 0.000 0.238 134 N C 1.118 176.387 175.510 -0.402 0.000 1.084 134 N CA -0.292 52.499 53.050 -0.432 0.000 0.952 134 N CB 0.810 38.689 38.487 -1.013 0.000 1.244 134 N HN 0.044 nan 8.380 nan 0.000 0.512 135 V N 2.907 122.713 119.914 -0.180 0.000 2.363 135 V HA -0.265 3.855 4.120 0.000 0.000 0.254 135 V C 2.223 178.209 176.094 -0.180 0.000 1.074 135 V CA 2.266 64.468 62.300 -0.163 0.000 1.069 135 V CB -0.733 31.131 31.823 0.069 0.000 0.659 135 V HN 0.823 nan 8.190 nan 0.000 0.455 136 G N -1.457 107.240 108.800 -0.173 0.000 2.776 136 G HA2 -0.073 3.887 3.960 0.000 0.000 0.209 136 G HA3 -0.073 3.887 3.960 0.000 0.000 0.209 136 G C 1.146 175.918 174.900 -0.213 0.000 1.145 136 G CA 0.379 45.382 45.100 -0.162 0.000 0.791 136 G HN 0.605 nan 8.290 nan 0.000 0.530 137 E N -0.704 119.321 120.200 -0.291 0.000 2.641 137 E HA 0.208 4.558 4.350 0.000 0.000 0.224 137 E C 1.905 178.336 176.600 -0.281 0.000 0.951 137 E CA -0.315 55.918 56.400 -0.277 0.000 1.102 137 E CB 0.374 29.878 29.700 -0.327 0.000 1.091 137 E HN 0.291 nan 8.360 nan 0.000 0.507 138 L N 2.113 123.138 121.223 -0.330 0.000 2.043 138 L HA -0.223 4.117 4.340 0.000 0.000 0.212 138 L C 2.330 179.074 176.870 -0.211 0.000 1.075 138 L CA 1.760 56.391 54.840 -0.350 0.000 0.752 138 L CB -0.415 41.392 42.059 -0.420 0.000 0.891 138 L HN 0.223 nan 8.230 nan 0.000 0.432 139 D N -0.419 119.889 120.400 -0.153 0.000 2.371 139 D HA -0.174 4.466 4.640 0.000 0.000 0.221 139 D C 1.733 177.985 176.300 -0.081 0.000 0.986 139 D CA 0.863 54.807 54.000 -0.092 0.000 0.899 139 D CB 0.139 40.901 40.800 -0.062 0.000 0.902 139 D HN 0.125 nan 8.370 nan 0.000 0.530 140 K N -0.591 119.742 120.400 -0.111 0.000 2.356 140 K HA 0.268 4.588 4.320 0.000 0.000 0.195 140 K C 0.827 177.373 176.600 -0.090 0.000 1.037 140 K CA 0.123 56.355 56.287 -0.092 0.000 1.014 140 K CB 0.161 32.594 32.500 -0.111 0.000 0.815 140 K HN 0.214 nan 8.250 nan 0.000 0.507 141 M N -0.249 119.278 119.600 -0.121 0.000 2.242 141 M HA 0.151 4.631 4.480 0.000 0.000 0.344 141 M C 1.145 177.424 176.300 -0.035 0.000 1.140 141 M CA -0.174 55.056 55.300 -0.118 0.000 1.160 141 M CB 1.362 33.844 32.600 -0.197 0.000 1.491 141 M HN 0.037 nan 8.290 nan 0.000 0.459 142 A N 2.846 125.673 122.820 0.011 0.000 2.014 142 A HA 0.173 4.493 4.320 0.000 0.000 0.218 142 A C 0.418 178.100 177.584 0.163 0.000 1.163 142 A CA 1.108 53.219 52.037 0.124 0.000 0.652 142 A CB 0.157 19.280 19.000 0.205 0.000 0.808 142 A HN 0.598 nan 8.150 nan 0.000 0.449 143 L N -1.620 119.648 121.223 0.075 0.000 2.588 143 L HA 0.599 4.939 4.340 0.000 0.000 0.263 143 L C -0.154 176.707 176.870 -0.015 0.000 0.935 143 L CA -0.212 54.673 54.840 0.075 0.000 0.891 143 L CB 1.390 43.503 42.059 0.089 0.000 1.318 143 L HN 0.184 nan 8.230 nan 0.000 0.409 144 A N 5.443 128.268 122.820 0.007 0.000 2.511 144 A HA 0.583 4.903 4.320 0.000 0.000 0.242 144 A C -2.296 175.313 177.584 0.042 0.000 1.069 144 A CA -0.758 51.248 52.037 -0.052 0.000 0.763 144 A CB -0.737 18.287 19.000 0.040 0.000 1.001 144 A HN 0.545 nan 8.150 nan 0.000 0.498 145 P HA 0.084 nan 4.420 nan 0.000 0.264 145 P C 0.259 177.775 177.300 0.361 0.000 1.183 145 P CA -0.187 62.891 63.100 -0.036 0.000 0.763 145 P CB 0.435 32.092 31.700 -0.072 0.000 0.807 146 C N 1.201 120.756 119.300 0.424 0.000 2.541 146 C HA 0.008 4.468 4.460 0.000 0.000 0.284 146 C C 1.060 176.331 174.990 0.469 0.000 1.341 146 C CA 0.361 59.640 59.018 0.434 0.000 1.732 146 C CB -1.619 26.394 27.740 0.455 0.000 2.126 146 C HN 0.689 nan 8.230 nan 0.000 0.505 147 H N -0.399 119.018 119.070 0.578 0.000 2.872 147 H HA 0.609 5.165 4.556 0.000 0.000 0.273 147 H C 0.572 176.303 175.328 0.671 0.000 1.205 147 H CA 0.213 56.562 56.048 0.502 0.000 1.342 147 H CB 0.413 30.456 29.762 0.468 0.000 1.469 147 H HN 0.238 nan 8.280 nan 0.000 0.487 148 A N 3.609 126.778 122.820 0.582 0.000 1.997 148 A HA 0.172 4.492 4.320 0.000 0.000 0.212 148 A C 0.011 178.005 177.584 0.684 0.000 1.178 148 A CA 0.324 52.733 52.037 0.621 0.000 0.698 148 A CB 0.154 19.466 19.000 0.521 0.000 0.842 148 A HN 0.615 nan 8.150 nan 0.000 0.458 149 F N -0.077 120.127 119.950 0.423 0.000 2.604 149 F HA 0.522 5.049 4.527 -0.000 0.000 0.316 149 F C -1.671 174.313 175.800 0.306 0.000 1.136 149 F CA -1.695 56.475 58.000 0.282 0.000 0.989 149 F CB 1.442 40.519 39.000 0.128 0.000 1.258 149 F HN 0.181 nan 8.300 nan 0.000 0.451 150 F N 3.159 123.022 119.950 -0.144 0.000 2.599 150 F HA 0.730 5.257 4.527 0.001 0.000 0.311 150 F C -1.495 174.110 175.800 -0.325 0.000 1.076 150 F CA -0.927 56.974 58.000 -0.165 0.000 0.937 150 F CB 1.765 40.671 39.000 -0.156 0.000 1.282 150 F HN 0.587 nan 8.300 nan 0.000 0.460 151 Q N 2.238 121.974 119.800 -0.107 0.000 2.347 151 Q HA 0.574 4.915 4.340 0.000 0.000 0.271 151 Q C -2.158 173.758 176.000 -0.139 0.000 1.064 151 Q CA -0.639 55.083 55.803 -0.136 0.000 0.800 151 Q CB 2.150 30.899 28.738 0.017 0.000 1.304 151 Q HN 0.724 nan 8.270 nan 0.000 0.438 152 F N 2.135 122.155 119.950 0.117 0.000 2.440 152 F HA 0.594 5.121 4.527 -0.000 0.000 0.328 152 F C -0.633 175.290 175.800 0.205 0.000 1.070 152 F CA -0.387 57.711 58.000 0.162 0.000 1.011 152 F CB 1.349 40.415 39.000 0.111 0.000 1.226 152 F HN 0.538 nan 8.300 nan 0.000 0.491 153 Y N 0.445 120.901 120.300 0.259 0.000 2.480 153 Y HA 0.630 5.180 4.550 0.000 0.000 0.329 153 Y C -2.126 173.842 175.900 0.114 0.000 1.127 153 Y CA -1.097 57.085 58.100 0.137 0.000 1.037 153 Y CB 1.287 39.802 38.460 0.091 0.000 1.320 153 Y HN 0.348 nan 8.280 nan 0.000 0.446 154 V N 4.545 124.244 119.914 -0.358 0.000 2.540 154 V HA 0.969 5.089 4.120 0.000 0.000 0.302 154 V C -0.727 175.090 176.094 -0.461 0.000 1.035 154 V CA -0.216 61.928 62.300 -0.260 0.000 0.873 154 V CB 1.355 33.093 31.823 -0.140 0.000 0.992 154 V HN 1.011 nan 8.190 nan 0.000 0.428 155 A N 2.696 125.401 122.820 -0.192 0.000 2.456 155 A HA 0.688 5.009 4.320 0.000 0.000 0.288 155 A C -0.517 177.058 177.584 -0.015 0.000 1.042 155 A CA -0.507 51.462 52.037 -0.112 0.000 0.738 155 A CB 0.921 19.934 19.000 0.021 0.000 1.266 155 A HN 0.858 nan 8.150 nan 0.000 0.407 156 D N 1.838 122.224 120.400 -0.023 0.000 2.697 156 D HA -0.179 4.461 4.640 0.000 0.000 0.238 156 D C 1.203 177.503 176.300 0.000 0.000 1.152 156 D CA 2.752 56.751 54.000 -0.003 0.000 0.666 156 D CB -1.284 39.526 40.800 0.016 0.000 1.037 156 D HN 2.185 nan 8.370 nan 0.000 0.423 157 G N -0.515 108.276 108.800 -0.014 0.000 2.186 157 G HA2 -0.389 3.571 3.960 0.000 0.000 0.266 157 G HA3 -0.389 3.571 3.960 0.000 0.000 0.266 157 G C 0.313 175.216 174.900 0.004 0.000 0.982 157 G CA 1.028 46.123 45.100 -0.009 0.000 0.670 157 G HN 0.516 nan 8.290 nan 0.000 0.533 158 K N -0.581 119.830 120.400 0.018 0.000 2.164 158 K HA 0.634 4.954 4.320 0.000 0.000 0.258 158 K C -0.648 175.992 176.600 0.066 0.000 0.951 158 K CA -1.048 55.265 56.287 0.043 0.000 0.844 158 K CB 2.093 34.633 32.500 0.066 0.000 1.099 158 K HN 0.080 nan 8.250 nan 0.000 0.435 159 L N 1.978 123.248 121.223 0.078 0.000 2.265 159 L HA 0.292 4.632 4.340 0.000 0.000 0.289 159 L C -0.788 176.210 176.870 0.213 0.000 1.033 159 L CA 0.317 55.237 54.840 0.134 0.000 0.814 159 L CB 1.232 43.345 42.059 0.090 0.000 1.203 159 L HN 0.495 nan 8.230 nan 0.000 0.423 160 S N 3.355 119.235 115.700 0.300 0.000 2.664 160 S HA 0.725 5.195 4.470 0.000 0.000 0.304 160 S C -1.194 173.609 174.600 0.338 0.000 1.099 160 S CA -0.589 57.785 58.200 0.291 0.000 1.003 160 S CB 1.668 65.015 63.200 0.246 0.000 1.092 160 S HN 0.808 nan 8.310 nan 0.000 0.525 161 C N 1.830 121.283 119.300 0.254 0.000 2.782 161 C HA 0.666 5.126 4.460 0.000 0.000 0.328 161 C C -1.271 173.741 174.990 0.037 0.000 1.145 161 C CA -0.352 58.750 59.018 0.139 0.000 1.358 161 C CB 1.030 28.883 27.740 0.190 0.000 1.841 161 C HN 0.970 nan 8.230 nan 0.000 0.477 162 Q N 4.577 124.346 119.800 -0.052 0.000 2.340 162 Q HA 0.661 5.001 4.340 0.000 0.000 0.268 162 Q C -1.742 174.223 176.000 -0.058 0.000 1.031 162 Q CA -0.574 55.149 55.803 -0.134 0.000 0.804 162 Q CB 1.727 30.394 28.738 -0.119 0.000 1.286 162 Q HN 0.894 nan 8.270 nan 0.000 0.448 163 L N 4.878 126.005 121.223 -0.159 0.000 2.329 163 L HA 0.475 4.816 4.340 0.000 0.000 0.279 163 L C -1.717 175.068 176.870 -0.141 0.000 1.014 163 L CA -0.850 53.932 54.840 -0.096 0.000 0.814 163 L CB 1.269 43.206 42.059 -0.204 0.000 1.257 163 L HN 0.840 nan 8.230 nan 0.000 0.424 164 Y N 4.418 124.677 120.300 -0.069 0.000 2.369 164 Y HA 0.287 4.838 4.550 0.000 0.000 0.337 164 Y C -0.245 175.593 175.900 -0.104 0.000 0.961 164 Y CA -0.272 57.725 58.100 -0.171 0.000 1.186 164 Y CB 1.065 39.457 38.460 -0.114 0.000 1.139 164 Y HN 0.591 nan 8.280 nan 0.000 0.494 165 Q N 6.221 125.602 119.800 -0.698 0.000 2.400 165 Q HA 0.245 4.585 4.340 0.000 0.000 0.255 165 Q C 0.756 176.504 176.000 -0.420 0.000 1.008 165 Q CA -0.704 54.934 55.803 -0.275 0.000 0.841 165 Q CB 0.833 29.563 28.738 -0.013 0.000 1.220 165 Q HN 0.956 nan 8.270 nan 0.000 0.474 166 R N 1.209 121.659 120.500 -0.084 0.000 2.115 166 R HA 0.078 4.418 4.340 0.000 0.000 0.230 166 R C 0.357 176.717 176.300 0.099 0.000 1.111 166 R CA 0.773 56.895 56.100 0.036 0.000 0.976 166 R CB 0.214 30.597 30.300 0.139 0.000 0.870 166 R HN 0.246 nan 8.270 nan 0.000 0.445 167 S N -1.065 114.732 115.700 0.162 0.000 2.571 167 S HA 0.537 5.007 4.470 0.000 0.000 0.284 167 S C -1.787 172.924 174.600 0.184 0.000 1.128 167 S CA -0.788 57.548 58.200 0.227 0.000 0.970 167 S CB 1.714 65.106 63.200 0.320 0.000 1.039 167 S HN 0.375 nan 8.310 nan 0.000 0.485 168 C N 4.496 123.795 119.300 -0.001 0.000 2.432 168 C HA 0.558 5.018 4.460 0.000 0.000 0.334 168 C C -0.965 173.800 174.990 -0.375 0.000 1.155 168 C CA -0.725 58.277 59.018 -0.026 0.000 1.335 168 C CB 0.693 28.555 27.740 0.204 0.000 1.964 168 C HN 0.932 nan 8.230 nan 0.000 0.444 169 D N 4.584 124.967 120.400 -0.028 0.000 2.422 169 D HA 0.149 4.789 4.640 0.000 0.000 0.227 169 D C 1.181 177.564 176.300 0.138 0.000 1.190 169 D CA 0.114 54.191 54.000 0.128 0.000 0.905 169 D CB 1.246 42.297 40.800 0.418 0.000 1.034 169 D HN 0.474 nan 8.370 nan 0.000 0.507 170 V N 4.465 124.416 119.914 0.061 0.000 2.324 170 V HA -0.254 3.866 4.120 0.000 0.000 0.250 170 V C 2.008 178.231 176.094 0.215 0.000 1.060 170 V CA 1.652 63.998 62.300 0.076 0.000 1.042 170 V CB -0.729 31.076 31.823 -0.030 0.000 0.650 170 V HN 0.575 nan 8.190 nan 0.000 0.450 171 F N -0.718 119.323 119.950 0.151 0.000 2.149 171 F HA -0.041 4.486 4.527 0.000 0.000 0.294 171 F C 1.950 177.816 175.800 0.109 0.000 1.095 171 F CA 1.550 59.630 58.000 0.134 0.000 1.276 171 F CB -0.025 38.987 39.000 0.020 0.000 1.023 171 F HN 0.039 nan 8.300 nan 0.000 0.480 172 L N -0.078 121.308 121.223 0.271 0.000 2.130 172 L HA 0.263 4.603 4.340 0.000 0.000 0.200 172 L C 2.533 179.435 176.870 0.053 0.000 1.075 172 L CA 1.912 56.831 54.840 0.131 0.000 0.768 172 L CB -1.365 40.855 42.059 0.269 0.000 0.933 172 L HN 0.209 nan 8.230 nan 0.000 0.451 173 G N -1.015 107.852 108.800 0.111 0.000 2.395 173 G HA2 -0.184 3.776 3.960 0.000 0.000 0.214 173 G HA3 -0.184 3.776 3.960 0.000 0.000 0.214 173 G C 1.542 176.504 174.900 0.103 0.000 1.177 173 G CA 0.661 45.811 45.100 0.084 0.000 0.794 173 G HN 0.257 nan 8.290 nan 0.000 0.532 174 L N 1.937 123.203 121.223 0.072 0.000 1.978 174 L HA -0.051 4.289 4.340 0.000 0.000 0.218 174 L C 0.112 176.900 176.870 -0.137 0.000 1.075 174 L CA 2.268 57.092 54.840 -0.027 0.000 0.767 174 L CB -1.211 40.827 42.059 -0.036 0.000 0.890 174 L HN 0.115 nan 8.230 nan 0.000 0.434 175 P HA -0.202 nan 4.420 nan 0.000 0.216 175 P C 1.702 178.872 177.300 -0.216 0.000 1.150 175 P CA 1.540 64.411 63.100 -0.383 0.000 0.843 175 P CB -0.161 31.289 31.700 -0.417 0.000 0.787 176 F N 0.081 119.906 119.950 -0.208 0.000 2.113 176 F HA -0.139 4.388 4.527 -0.000 0.000 0.297 176 F C 1.986 177.706 175.800 -0.133 0.000 1.103 176 F CA 1.730 59.642 58.000 -0.146 0.000 1.248 176 F CB -0.969 37.981 39.000 -0.083 0.000 0.999 176 F HN -0.103 nan 8.300 nan 0.000 0.475 177 N N 0.078 118.859 118.700 0.135 0.000 2.166 177 N HA -0.154 4.586 4.740 0.000 0.000 0.186 177 N C 1.885 177.419 175.510 0.039 0.000 1.019 177 N CA 1.301 54.424 53.050 0.122 0.000 0.856 177 N CB -0.145 38.472 38.487 0.216 0.000 0.993 177 N HN 0.226 nan 8.380 nan 0.000 0.426 178 I N 0.794 121.287 120.570 -0.130 0.000 2.252 178 I HA -0.215 3.955 4.170 0.000 0.000 0.245 178 I C 2.407 178.187 176.117 -0.561 0.000 1.102 178 I CA 0.734 61.849 61.300 -0.307 0.000 1.385 178 I CB -0.302 37.433 38.000 -0.441 0.000 1.064 178 I HN 0.180 nan 8.210 nan 0.000 0.414 179 A N -0.310 122.208 122.820 -0.503 0.000 1.898 179 A HA -0.198 4.122 4.320 0.000 0.000 0.216 179 A C 2.474 179.837 177.584 -0.369 0.000 1.181 179 A CA 1.948 53.660 52.037 -0.542 0.000 0.620 179 A CB -0.785 17.974 19.000 -0.402 0.000 0.819 179 A HN 0.349 nan 8.150 nan 0.000 0.442 180 S N -1.425 114.089 115.700 -0.311 0.000 2.359 180 S HA -0.223 4.247 4.470 0.000 0.000 0.222 180 S C 1.908 176.270 174.600 -0.397 0.000 1.038 180 S CA 1.980 59.999 58.200 -0.302 0.000 1.051 180 S CB -0.544 62.513 63.200 -0.239 0.000 0.944 180 S HN 0.617 nan 8.310 nan 0.000 0.433 181 Y N 1.425 121.481 120.300 -0.407 0.000 2.293 181 Y HA 0.060 4.610 4.550 -0.000 0.000 0.291 181 Y C 2.588 178.154 175.900 -0.557 0.000 1.137 181 Y CA 0.780 58.576 58.100 -0.507 0.000 1.202 181 Y CB -0.678 37.404 38.460 -0.628 0.000 0.990 181 Y HN 0.362 nan 8.280 nan 0.000 0.537 182 A N 0.068 122.532 122.820 -0.592 0.000 1.877 182 A HA -0.155 4.165 4.320 0.000 0.000 0.216 182 A C 2.269 179.892 177.584 0.064 0.000 1.186 182 A CA 1.270 53.079 52.037 -0.380 0.000 0.620 182 A CB -0.968 17.574 19.000 -0.763 0.000 0.822 182 A HN 0.433 nan 8.150 nan 0.000 0.443 183 L N -0.801 120.448 121.223 0.043 0.000 1.989 183 L HA -0.195 4.145 4.340 0.000 0.000 0.211 183 L C 2.575 179.435 176.870 -0.018 0.000 1.071 183 L CA 2.361 57.226 54.840 0.041 0.000 0.749 183 L CB -0.688 41.254 42.059 -0.195 0.000 0.890 183 L HN 0.497 nan 8.230 nan 0.000 0.431 184 L N -0.404 120.766 121.223 -0.089 0.000 2.042 184 L HA -0.199 4.141 4.340 0.000 0.000 0.210 184 L C 2.410 179.334 176.870 0.090 0.000 1.076 184 L CA 1.633 56.453 54.840 -0.033 0.000 0.749 184 L CB -0.600 41.415 42.059 -0.074 0.000 0.893 184 L HN 0.020 nan 8.230 nan 0.000 0.432 185 V N -0.505 119.501 119.914 0.152 0.000 2.407 185 V HA -0.327 3.793 4.120 0.000 0.000 0.248 185 V C 2.539 178.684 176.094 0.086 0.000 1.055 185 V CA 1.996 64.416 62.300 0.200 0.000 1.049 185 V CB -1.025 30.914 31.823 0.194 0.000 0.662 185 V HN 0.584 nan 8.190 nan 0.000 0.455 186 H N -0.752 118.358 119.070 0.067 0.000 2.389 186 H HA -0.073 4.483 4.556 0.000 0.000 0.299 186 H C 2.361 177.699 175.328 0.016 0.000 1.081 186 H CA 1.904 57.987 56.048 0.059 0.000 1.345 186 H CB 0.008 29.817 29.762 0.078 0.000 1.393 186 H HN 0.404 nan 8.280 nan 0.000 0.520 187 M N -0.562 119.072 119.600 0.057 0.000 2.156 187 M HA -0.134 4.346 4.480 0.000 0.000 0.264 187 M C 2.409 178.682 176.300 -0.044 0.000 1.067 187 M CA 1.069 56.301 55.300 -0.113 0.000 1.131 187 M CB -0.051 32.290 32.600 -0.432 0.000 1.368 187 M HN 0.126 nan 8.290 nan 0.000 0.416 188 M N 0.349 119.912 119.600 -0.061 0.000 2.117 188 M HA -0.119 4.361 4.480 0.000 0.000 0.262 188 M C 2.541 178.791 176.300 -0.083 0.000 1.065 188 M CA 1.834 57.062 55.300 -0.121 0.000 1.114 188 M CB -1.234 31.218 32.600 -0.246 0.000 1.361 188 M HN 0.363 nan 8.290 nan 0.000 0.408 189 A N -0.272 122.523 122.820 -0.041 0.000 1.877 189 A HA -0.247 4.073 4.320 0.000 0.000 0.216 189 A C 2.116 179.700 177.584 0.001 0.000 1.186 189 A CA 2.048 54.068 52.037 -0.027 0.000 0.620 189 A CB -0.910 18.071 19.000 -0.032 0.000 0.822 189 A HN 0.635 nan 8.150 nan 0.000 0.443 190 Q N -1.162 118.662 119.800 0.040 0.000 2.084 190 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 190 Q C 1.992 178.026 176.000 0.057 0.000 0.978 190 Q CA 1.590 57.434 55.803 0.069 0.000 0.844 190 Q CB -0.157 28.663 28.738 0.136 0.000 0.898 190 Q HN 0.611 nan 8.270 nan 0.000 0.426 191 Q N -0.813 119.024 119.800 0.062 0.000 2.364 191 Q HA -0.064 4.276 4.340 0.000 0.000 0.207 191 Q C 1.412 177.406 176.000 -0.009 0.000 0.970 191 Q CA 0.783 56.607 55.803 0.035 0.000 0.888 191 Q CB 0.192 28.952 28.738 0.036 0.000 0.951 191 Q HN 0.437 nan 8.270 nan 0.000 0.469 192 C N 0.616 119.901 119.300 -0.025 0.000 3.000 192 C HA 0.147 4.607 4.460 0.000 0.000 0.286 192 C C 0.032 175.005 174.990 -0.028 0.000 1.343 192 C CA -0.793 58.201 59.018 -0.041 0.000 1.742 192 C CB -0.383 27.312 27.740 -0.075 0.000 2.200 192 C HN 0.448 nan 8.230 nan 0.000 0.621 193 D N 1.571 121.964 120.400 -0.013 0.000 2.697 193 D HA -0.152 4.488 4.640 0.000 0.000 0.235 193 D C -0.385 175.908 176.300 -0.011 0.000 1.167 193 D CA 0.869 54.865 54.000 -0.007 0.000 0.656 193 D CB -0.655 40.140 40.800 -0.008 0.000 1.025 193 D HN 0.489 nan 8.370 nan 0.000 0.419 194 L N -0.230 120.987 121.223 -0.011 0.000 2.283 194 L HA 0.503 4.843 4.340 0.000 0.000 0.259 194 L C 0.573 177.440 176.870 -0.005 0.000 1.027 194 L CA -0.983 53.851 54.840 -0.011 0.000 0.828 194 L CB 1.745 43.793 42.059 -0.018 0.000 1.380 194 L HN -0.190 nan 8.230 nan 0.000 0.425 195 E N -0.064 120.136 120.200 0.000 0.000 2.283 195 E HA 0.387 4.737 4.350 0.000 0.000 0.267 195 E C -0.999 175.595 176.600 -0.010 0.000 1.045 195 E CA -0.458 55.943 56.400 0.001 0.000 0.884 195 E CB 1.682 31.391 29.700 0.014 0.000 1.106 195 E HN 0.319 nan 8.360 nan 0.000 0.408 196 V N 0.952 120.841 119.914 -0.041 0.000 2.546 196 V HA 0.756 4.876 4.120 0.000 0.000 0.284 196 V C 0.526 176.628 176.094 0.013 0.000 1.050 196 V CA 0.289 62.546 62.300 -0.072 0.000 0.981 196 V CB 0.934 32.588 31.823 -0.282 0.000 0.990 196 V HN 0.652 nan 8.190 nan 0.000 0.474 197 G N 3.323 112.161 108.800 0.064 0.000 3.441 197 G HA2 0.386 4.346 3.960 0.000 0.000 0.195 197 G HA3 0.386 4.346 3.960 0.000 0.000 0.195 197 G C -0.647 174.329 174.900 0.126 0.000 1.633 197 G CA -0.335 44.825 45.100 0.100 0.000 0.895 197 G HN 0.705 nan 8.290 nan 0.000 0.654 198 D N -0.269 120.217 120.400 0.144 0.000 2.181 198 D HA 0.459 5.099 4.640 0.000 0.000 0.248 198 D C -1.445 174.994 176.300 0.231 0.000 1.020 198 D CA -0.249 53.844 54.000 0.155 0.000 0.891 198 D CB 2.316 43.159 40.800 0.072 0.000 1.187 198 D HN 0.047 nan 8.370 nan 0.000 0.443 199 F N 2.212 122.252 119.950 0.150 0.000 2.375 199 F HA 0.363 4.890 4.527 -0.000 0.000 0.361 199 F C -1.069 174.862 175.800 0.219 0.000 1.117 199 F CA -0.811 57.294 58.000 0.175 0.000 1.037 199 F CB 0.823 39.931 39.000 0.179 0.000 1.192 199 F HN -0.027 nan 8.300 nan 0.000 0.452 200 V N 6.820 126.378 119.914 -0.594 0.000 2.370 200 V HA 0.171 4.291 4.120 0.000 0.000 0.279 200 V C -1.011 174.660 176.094 -0.704 0.000 1.029 200 V CA -0.724 61.282 62.300 -0.489 0.000 0.870 200 V CB 1.133 32.782 31.823 -0.290 0.000 0.984 200 V HN 0.830 nan 8.190 nan 0.000 0.451 201 W N 4.612 125.559 121.300 -0.588 0.000 2.417 201 W HA 0.652 5.312 4.660 0.000 0.000 0.315 201 W C -0.274 176.108 176.519 -0.228 0.000 1.045 201 W CA -0.152 56.964 57.345 -0.381 0.000 1.221 201 W CB 1.640 31.069 29.460 -0.052 0.000 1.309 201 W HN 0.533 nan 8.180 nan 0.000 0.453 202 T N 5.118 119.078 114.554 -0.991 0.000 2.812 202 T HA 0.616 4.966 4.350 0.000 0.000 0.282 202 T C -0.045 173.656 174.700 -1.665 0.000 0.990 202 T CA -0.482 61.011 62.100 -1.012 0.000 0.960 202 T CB 1.334 69.890 68.868 -0.521 0.000 0.948 202 T HN 0.594 nan 8.240 nan 0.000 0.438 203 G N 0.938 108.799 108.800 -1.565 0.000 2.454 203 G HA2 0.646 4.606 3.960 0.000 0.000 0.329 203 G HA3 0.646 4.606 3.960 0.000 0.000 0.329 203 G C 0.424 174.852 174.900 -0.786 0.000 1.177 203 G CA -0.542 43.820 45.100 -1.231 0.000 0.951 203 G HN 0.803 nan 8.290 nan 0.000 0.485 204 G N -0.546 107.896 108.800 -0.596 0.000 2.992 204 G HA2 0.203 4.163 3.960 0.000 0.000 0.195 204 G HA3 0.203 4.163 3.960 0.000 0.000 0.195 204 G C -0.162 174.737 174.900 -0.002 0.000 2.032 204 G CA 0.010 44.911 45.100 -0.331 0.000 0.831 204 G HN 0.562 nan 8.290 nan 0.000 0.647 205 D N 1.608 122.168 120.400 0.266 0.000 2.348 205 D HA 0.254 4.894 4.640 0.000 0.000 0.259 205 D C -0.481 175.947 176.300 0.213 0.000 1.296 205 D CA 0.247 54.453 54.000 0.343 0.000 0.931 205 D CB 0.064 41.070 40.800 0.343 0.000 1.067 205 D HN -0.018 nan 8.370 nan 0.000 0.503 206 T N 5.855 120.497 114.554 0.146 0.000 2.770 206 T HA 0.310 4.660 4.350 0.000 0.000 0.297 206 T C -0.061 174.634 174.700 -0.008 0.000 0.997 206 T CA -0.714 61.396 62.100 0.015 0.000 0.949 206 T CB 0.694 69.624 68.868 0.103 0.000 0.941 206 T HN 0.431 nan 8.240 nan 0.000 0.457 207 H N 1.604 120.679 119.070 0.008 0.000 2.949 207 H HA 0.710 5.266 4.556 0.000 0.000 0.356 207 H C -1.780 173.492 175.328 -0.094 0.000 1.212 207 H CA -1.355 54.648 56.048 -0.076 0.000 1.136 207 H CB 1.236 30.899 29.762 -0.164 0.000 1.869 207 H HN 0.243 nan 8.280 nan 0.000 0.556 208 L N 1.765 123.021 121.223 0.055 0.000 2.362 208 L HA 0.310 4.651 4.340 0.000 0.000 0.275 208 L C -0.979 175.878 176.870 -0.021 0.000 0.998 208 L CA -0.860 54.022 54.840 0.069 0.000 0.820 208 L CB 0.903 42.992 42.059 0.050 0.000 1.270 208 L HN 0.560 nan 8.230 nan 0.000 0.415 209 Y N 1.707 122.039 120.300 0.053 0.000 2.336 209 Y HA 0.075 4.625 4.550 0.000 0.000 0.331 209 Y C 1.892 177.706 175.900 -0.142 0.000 1.211 209 Y CA 0.442 58.454 58.100 -0.146 0.000 1.346 209 Y CB 0.961 39.147 38.460 -0.458 0.000 1.271 209 Y HN 0.728 nan 8.280 nan 0.000 0.538 210 S N 1.129 116.874 115.700 0.075 0.000 2.387 210 S HA -0.239 4.231 4.470 0.000 0.000 0.230 210 S C 1.243 175.856 174.600 0.023 0.000 1.035 210 S CA 1.691 59.914 58.200 0.037 0.000 1.014 210 S CB -0.400 62.821 63.200 0.036 0.000 0.836 210 S HN 0.800 nan 8.310 nan 0.000 0.466 211 N N 0.728 119.419 118.700 -0.016 0.000 2.416 211 N HA -0.014 4.726 4.740 0.000 0.000 0.215 211 N C 0.154 175.723 175.510 0.097 0.000 1.208 211 N CA 0.273 53.325 53.050 0.003 0.000 0.834 211 N CB -0.747 37.727 38.487 -0.022 0.000 1.072 211 N HN 0.591 nan 8.380 nan 0.000 0.472 212 H N -1.170 117.872 119.070 -0.048 0.000 3.078 212 H HA 0.282 4.838 4.556 0.000 0.000 0.263 212 H C 1.074 176.269 175.328 -0.222 0.000 1.177 212 H CA -0.507 55.417 56.048 -0.207 0.000 1.128 212 H CB 0.640 30.304 29.762 -0.164 0.000 1.623 212 H HN 0.013 nan 8.280 nan 0.000 0.592 213 M N 0.723 120.329 119.600 0.009 0.000 2.086 213 M HA -0.151 4.329 4.480 0.000 0.000 0.261 213 M C 1.298 177.610 176.300 0.020 0.000 1.067 213 M CA 1.416 56.705 55.300 -0.018 0.000 1.116 213 M CB -0.500 32.141 32.600 0.068 0.000 1.348 213 M HN 0.302 nan 8.290 nan 0.000 0.407 214 D N 0.143 120.575 120.400 0.053 0.000 2.084 214 D HA -0.168 4.472 4.640 0.000 0.000 0.194 214 D C 2.108 178.414 176.300 0.010 0.000 0.990 214 D CA 1.291 55.337 54.000 0.077 0.000 0.826 214 D CB -0.319 40.502 40.800 0.035 0.000 0.971 214 D HN 0.357 nan 8.370 nan 0.000 0.453 215 Q N -0.066 119.655 119.800 -0.132 0.000 2.124 215 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 215 Q C 2.214 178.158 176.000 -0.094 0.000 0.977 215 Q CA 1.419 57.103 55.803 -0.198 0.000 0.850 215 Q CB -0.473 27.877 28.738 -0.646 0.000 0.901 215 Q HN 0.197 nan 8.270 nan 0.000 0.429 216 T N -0.117 114.328 114.554 -0.182 0.000 2.708 216 T HA -0.145 4.205 4.350 0.000 0.000 0.266 216 T C 1.385 176.036 174.700 -0.080 0.000 1.037 216 T CA 1.313 63.361 62.100 -0.087 0.000 1.146 216 T CB -0.272 68.474 68.868 -0.202 0.000 0.865 216 T HN 0.369 nan 8.240 nan 0.000 0.435 217 H N 0.523 119.598 119.070 0.008 0.000 2.353 217 H HA -0.000 4.556 4.556 0.000 0.000 0.300 217 H C 2.291 177.629 175.328 0.015 0.000 1.090 217 H CA 1.110 57.163 56.048 0.008 0.000 1.327 217 H CB -0.653 29.110 29.762 0.000 0.000 1.383 217 H HN 0.173 nan 8.280 nan 0.000 0.508 218 L N 1.297 122.603 121.223 0.138 0.000 1.989 218 L HA -0.205 4.135 4.340 0.000 0.000 0.211 218 L C 2.601 179.513 176.870 0.070 0.000 1.071 218 L CA 1.940 56.835 54.840 0.092 0.000 0.749 218 L CB -0.972 41.136 42.059 0.082 0.000 0.890 218 L HN 0.181 nan 8.230 nan 0.000 0.431 219 Q N -1.266 118.592 119.800 0.097 0.000 2.096 219 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 219 Q C 2.094 178.106 176.000 0.021 0.000 0.982 219 Q CA 1.786 57.634 55.803 0.074 0.000 0.850 219 Q CB -0.244 28.601 28.738 0.178 0.000 0.901 219 Q HN 0.441 nan 8.270 nan 0.000 0.422 220 L N 0.630 121.873 121.223 0.034 0.000 2.353 220 L HA -0.097 4.243 4.340 0.000 0.000 0.220 220 L C 2.047 178.925 176.870 0.014 0.000 1.133 220 L CA 1.896 56.745 54.840 0.014 0.000 0.798 220 L CB -0.634 41.437 42.059 0.020 0.000 0.922 220 L HN 0.354 nan 8.230 nan 0.000 0.445 221 S N -1.807 113.902 115.700 0.015 0.000 2.577 221 S HA 0.172 4.642 4.470 0.000 0.000 0.219 221 S C 0.809 175.392 174.600 -0.028 0.000 0.962 221 S CA -0.534 57.671 58.200 0.009 0.000 0.921 221 S CB 0.036 63.253 63.200 0.027 0.000 0.789 221 S HN 0.315 nan 8.310 nan 0.000 0.497 222 R N 1.327 121.768 120.500 -0.098 0.000 2.604 222 R HA 0.492 4.833 4.340 0.000 0.000 0.287 222 R C -0.683 175.522 176.300 -0.159 0.000 0.970 222 R CA -0.696 55.263 56.100 -0.236 0.000 0.946 222 R CB 0.756 30.663 30.300 -0.655 0.000 1.127 222 R HN 0.261 nan 8.270 nan 0.000 0.473 223 E N 3.801 123.978 120.200 -0.038 0.000 2.259 223 E HA 0.194 4.544 4.350 0.000 0.000 0.281 223 E C -2.105 174.583 176.600 0.147 0.000 1.027 223 E CA -1.941 54.502 56.400 0.071 0.000 0.838 223 E CB 1.148 30.914 29.700 0.111 0.000 1.066 223 E HN 0.328 nan 8.360 nan 0.000 0.401 224 P HA 0.111 nan 4.420 nan 0.000 0.272 224 P C -0.328 177.048 177.300 0.127 0.000 1.223 224 P CA -0.031 63.141 63.100 0.119 0.000 0.784 224 P CB 1.063 32.818 31.700 0.092 0.000 0.923 225 R N 1.553 122.126 120.500 0.121 0.000 2.923 225 R HA 0.627 4.967 4.340 0.000 0.000 0.252 225 R C -2.329 174.018 176.300 0.079 0.000 1.130 225 R CA -2.289 53.860 56.100 0.081 0.000 1.043 225 R CB -0.708 29.618 30.300 0.044 0.000 1.205 225 R HN 0.302 nan 8.270 nan 0.000 0.495 226 P HA 0.013 nan 4.420 nan 0.000 0.265 226 P C -0.453 176.901 177.300 0.091 0.000 1.187 226 P CA 0.233 63.374 63.100 0.069 0.000 0.766 226 P CB 0.351 32.083 31.700 0.053 0.000 0.820 227 L N 5.181 126.460 121.223 0.093 0.000 2.417 227 L HA 0.270 4.610 4.340 0.000 0.000 0.268 227 L C -1.301 175.635 176.870 0.111 0.000 1.158 227 L CA -1.656 53.247 54.840 0.106 0.000 0.819 227 L CB -0.275 41.834 42.059 0.083 0.000 1.112 227 L HN 0.349 nan 8.230 nan 0.000 0.458 228 P HA 0.148 nan 4.420 nan 0.000 0.296 228 P C -1.174 176.162 177.300 0.061 0.000 1.295 228 P CA -0.322 62.834 63.100 0.092 0.000 0.754 228 P CB 0.623 32.355 31.700 0.053 0.000 1.311 229 K N -0.352 120.046 120.400 -0.003 0.000 2.468 229 K HA 0.427 4.747 4.320 0.000 0.000 0.252 229 K C -0.842 175.661 176.600 -0.162 0.000 0.932 229 K CA -0.845 55.426 56.287 -0.027 0.000 0.794 229 K CB 1.875 34.373 32.500 -0.003 0.000 1.241 229 K HN 0.385 nan 8.250 nan 0.000 0.428 230 L N 4.333 125.397 121.223 -0.266 0.000 2.307 230 L HA 0.514 4.854 4.340 0.000 0.000 0.282 230 L C -0.784 175.926 176.870 -0.266 0.000 1.051 230 L CA -0.582 53.970 54.840 -0.480 0.000 0.804 230 L CB 0.749 42.243 42.059 -0.940 0.000 1.197 230 L HN 0.602 nan 8.230 nan 0.000 0.431 231 I N 5.355 125.799 120.570 -0.211 0.000 2.465 231 I HA 0.388 4.558 4.170 0.000 0.000 0.291 231 I C -0.383 175.665 176.117 -0.116 0.000 1.014 231 I CA -0.292 60.934 61.300 -0.123 0.000 1.093 231 I CB 2.298 40.234 38.000 -0.106 0.000 1.267 231 I HN 0.447 nan 8.210 nan 0.000 0.431 232 I N 6.634 127.149 120.570 -0.092 0.000 2.355 232 I HA 0.276 4.446 4.170 0.000 0.000 0.288 232 I C 0.691 176.721 176.117 -0.146 0.000 0.999 232 I CA -0.482 60.725 61.300 -0.154 0.000 1.163 232 I CB 1.522 39.482 38.000 -0.066 0.000 1.316 232 I HN 0.599 nan 8.210 nan 0.000 0.454 233 K N 5.043 125.324 120.400 -0.199 0.000 2.062 233 K HA -0.028 4.292 4.320 0.000 0.000 0.205 233 K C 0.194 176.713 176.600 -0.136 0.000 1.051 233 K CA 1.105 57.303 56.287 -0.149 0.000 0.941 233 K CB 0.057 32.470 32.500 -0.145 0.000 0.719 233 K HN 0.566 nan 8.250 nan 0.000 0.440 234 R N 0.389 120.783 120.500 -0.177 0.000 2.795 234 R HA 0.337 4.677 4.340 0.000 0.000 0.275 234 R C -1.265 174.910 176.300 -0.208 0.000 0.981 234 R CA -1.093 54.908 56.100 -0.165 0.000 0.917 234 R CB 1.248 31.455 30.300 -0.156 0.000 1.202 234 R HN -0.220 nan 8.270 nan 0.000 0.469 235 K N 2.890 123.188 120.400 -0.170 0.000 2.266 235 K HA 0.322 4.642 4.320 0.000 0.000 0.274 235 K C -2.185 174.260 176.600 -0.259 0.000 1.090 235 K CA -1.708 54.468 56.287 -0.184 0.000 0.925 235 K CB 0.748 33.197 32.500 -0.084 0.000 1.225 235 K HN 0.407 nan 8.250 nan 0.000 0.458 236 P HA -0.004 nan 4.420 nan 0.000 0.271 236 P C 0.003 177.168 177.300 -0.226 0.000 1.233 236 P CA -0.267 62.589 63.100 -0.407 0.000 0.789 236 P CB 0.682 31.955 31.700 -0.712 0.000 0.951 237 E N -0.433 119.688 120.200 -0.132 0.000 2.418 237 E HA -0.026 4.324 4.350 0.000 0.000 0.197 237 E C 0.009 176.596 176.600 -0.021 0.000 1.026 237 E CA 0.466 56.831 56.400 -0.057 0.000 0.862 237 E CB 0.170 29.854 29.700 -0.026 0.000 0.799 237 E HN 0.487 nan 8.360 nan 0.000 0.518 238 S N -1.647 114.037 115.700 -0.026 0.000 2.578 238 S HA 0.109 4.579 4.470 0.000 0.000 0.272 238 S C 0.216 174.843 174.600 0.046 0.000 1.145 238 S CA -0.845 57.376 58.200 0.036 0.000 0.835 238 S CB 0.616 63.901 63.200 0.142 0.000 1.104 238 S HN 0.066 nan 8.310 nan 0.000 0.458 239 I N 0.615 121.162 120.570 -0.037 0.000 2.850 239 I HA 0.113 4.283 4.170 0.000 0.000 0.266 239 I C 0.426 176.498 176.117 -0.075 0.000 1.257 239 I CA 1.317 62.592 61.300 -0.043 0.000 1.465 239 I CB -0.246 37.529 38.000 -0.375 0.000 1.091 239 I HN 0.656 nan 8.210 nan 0.000 0.467 240 F N -0.482 119.599 119.950 0.220 0.000 2.693 240 F HA 0.191 4.718 4.527 -0.000 0.000 0.303 240 F C 1.264 177.165 175.800 0.168 0.000 1.097 240 F CA -0.129 57.984 58.000 0.189 0.000 1.330 240 F CB -0.198 38.878 39.000 0.125 0.000 1.067 240 F HN 0.032 nan 8.300 nan 0.000 0.565 241 D N -1.291 119.264 120.400 0.258 0.000 2.395 241 D HA 0.041 4.681 4.640 0.000 0.000 0.213 241 D C 0.134 176.456 176.300 0.036 0.000 1.110 241 D CA 0.169 54.235 54.000 0.110 0.000 0.835 241 D CB 0.037 40.833 40.800 -0.006 0.000 0.965 241 D HN 0.114 nan 8.370 nan 0.000 0.505 242 Y N 1.128 121.488 120.300 0.100 0.000 2.299 242 Y HA 0.324 4.874 4.550 -0.000 0.000 0.335 242 Y C 1.331 177.315 175.900 0.141 0.000 1.287 242 Y CA 0.009 58.158 58.100 0.081 0.000 1.424 242 Y CB 0.809 39.368 38.460 0.164 0.000 1.326 242 Y HN -0.380 nan 8.280 nan 0.000 0.567 243 R N 0.680 121.344 120.500 0.273 0.000 2.774 243 R HA 0.188 4.528 4.340 0.000 0.000 0.272 243 R C 0.165 176.641 176.300 0.294 0.000 1.000 243 R CA -0.859 55.406 56.100 0.274 0.000 0.906 243 R CB 0.845 31.255 30.300 0.184 0.000 1.227 243 R HN 0.649 nan 8.270 nan 0.000 0.468 244 F N 2.907 122.947 119.950 0.151 0.000 2.085 244 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 244 F C 2.001 177.875 175.800 0.124 0.000 1.096 244 F CA 2.270 60.317 58.000 0.079 0.000 1.227 244 F CB 0.180 39.154 39.000 -0.042 0.000 0.983 244 F HN 0.574 nan 8.300 nan 0.000 0.482 245 E N -0.421 119.840 120.200 0.101 0.000 2.401 245 E HA -0.198 4.152 4.350 0.000 0.000 0.199 245 E C 1.383 177.882 176.600 -0.168 0.000 1.023 245 E CA 1.192 57.569 56.400 -0.038 0.000 0.859 245 E CB -0.797 28.939 29.700 0.061 0.000 0.780 245 E HN 0.518 nan 8.360 nan 0.000 0.523 246 D N 0.089 120.340 120.400 -0.248 0.000 2.317 246 D HA 0.017 4.657 4.640 0.000 0.000 0.211 246 D C -0.030 175.880 176.300 -0.650 0.000 0.966 246 D CA 0.464 54.184 54.000 -0.467 0.000 0.876 246 D CB -0.068 40.381 40.800 -0.586 0.000 0.927 246 D HN 0.151 nan 8.370 nan 0.000 0.519 247 F N 0.436 120.233 119.950 -0.255 0.000 2.450 247 F HA 0.486 5.013 4.527 -0.000 0.000 0.332 247 F C 0.461 176.044 175.800 -0.361 0.000 1.093 247 F CA -1.044 56.767 58.000 -0.316 0.000 1.003 247 F CB 1.608 40.376 39.000 -0.387 0.000 1.151 247 F HN -0.415 nan 8.300 nan 0.000 0.474 248 E N 2.314 122.430 120.200 -0.139 0.000 2.260 248 E HA 0.505 4.855 4.350 0.000 0.000 0.266 248 E C -1.691 174.792 176.600 -0.195 0.000 0.887 248 E CA -0.589 55.711 56.400 -0.166 0.000 0.777 248 E CB 1.714 31.336 29.700 -0.129 0.000 1.205 248 E HN 0.521 nan 8.360 nan 0.000 0.414 249 I N 3.096 123.542 120.570 -0.207 0.000 2.385 249 I HA 0.340 4.510 4.170 0.000 0.000 0.294 249 I C -0.644 175.406 176.117 -0.110 0.000 0.988 249 I CA -0.087 61.075 61.300 -0.230 0.000 1.265 249 I CB 1.080 38.906 38.000 -0.290 0.000 1.388 249 I HN 0.520 nan 8.210 nan 0.000 0.480 250 E N 5.731 125.881 120.200 -0.084 0.000 2.246 250 E HA 0.517 4.867 4.350 0.000 0.000 0.266 250 E C 0.079 176.688 176.600 0.015 0.000 0.880 250 E CA -0.305 56.078 56.400 -0.027 0.000 0.762 250 E CB 1.219 30.896 29.700 -0.038 0.000 1.180 250 E HN 0.880 nan 8.360 nan 0.000 0.416 251 G N 3.618 112.443 108.800 0.041 0.000 2.142 251 G HA2 -0.300 3.660 3.960 0.000 0.000 0.225 251 G HA3 -0.300 3.660 3.960 0.000 0.000 0.225 251 G C -0.828 174.140 174.900 0.114 0.000 1.015 251 G CA 0.274 45.406 45.100 0.054 0.000 0.716 251 G HN 0.496 nan 8.290 nan 0.000 0.508 252 Y N 1.504 121.784 120.300 -0.034 0.000 2.477 252 Y HA 0.555 5.106 4.550 0.000 0.000 0.349 252 Y C -0.205 175.674 175.900 -0.037 0.000 0.977 252 Y CA -1.633 56.446 58.100 -0.035 0.000 1.214 252 Y CB 1.237 39.669 38.460 -0.047 0.000 1.124 252 Y HN 0.129 nan 8.280 nan 0.000 0.521 253 D N 9.059 129.293 120.400 -0.277 0.000 2.412 253 D HA 0.316 4.956 4.640 0.000 0.000 0.276 253 D C -3.003 173.047 176.300 -0.417 0.000 1.196 253 D CA -2.048 51.750 54.000 -0.336 0.000 0.905 253 D CB 0.990 41.687 40.800 -0.171 0.000 1.081 253 D HN 0.246 nan 8.370 nan 0.000 0.502 254 P HA 0.194 nan 4.420 nan 0.000 0.278 254 P C 0.050 177.207 177.300 -0.239 0.000 1.258 254 P CA -0.360 62.479 63.100 -0.436 0.000 0.811 254 P CB 1.161 32.476 31.700 -0.641 0.000 1.063 255 H N 0.112 119.098 119.070 -0.140 0.000 2.660 255 H HA 0.163 4.719 4.556 0.000 0.000 0.374 255 H C -1.781 173.500 175.328 -0.079 0.000 1.291 255 H CA -0.883 55.118 56.048 -0.079 0.000 1.437 255 H CB -0.468 29.274 29.762 -0.033 0.000 1.509 255 H HN 0.298 nan 8.280 nan 0.000 0.614 256 P HA -0.003 nan 4.420 nan 0.000 0.269 256 P C 0.203 177.534 177.300 0.052 0.000 1.215 256 P CA -0.089 63.036 63.100 0.042 0.000 0.780 256 P CB 0.296 32.027 31.700 0.053 0.000 0.898 257 G N 1.870 110.692 108.800 0.037 0.000 2.614 257 G HA2 0.351 4.311 3.960 0.000 0.000 0.239 257 G HA3 0.351 4.311 3.960 0.000 0.000 0.239 257 G C -0.554 174.402 174.900 0.093 0.000 1.240 257 G CA -0.381 44.749 45.100 0.051 0.000 0.842 257 G HN 0.431 nan 8.290 nan 0.000 0.584 258 I N 1.152 121.799 120.570 0.127 0.000 2.447 258 I HA 0.247 4.417 4.170 0.000 0.000 0.287 258 I C -0.096 176.151 176.117 0.216 0.000 1.023 258 I CA -0.833 60.578 61.300 0.186 0.000 1.083 258 I CB 2.093 40.273 38.000 0.301 0.000 1.245 258 I HN 0.230 nan 8.210 nan 0.000 0.434 259 K N 5.162 125.651 120.400 0.150 0.000 2.249 259 K HA 0.763 5.083 4.320 0.000 0.000 0.280 259 K C -0.504 176.154 176.600 0.097 0.000 1.033 259 K CA -0.303 56.060 56.287 0.128 0.000 0.946 259 K CB 2.073 34.624 32.500 0.085 0.000 1.005 259 K HN 0.738 nan 8.250 nan 0.000 0.469 260 A N 4.049 126.932 122.820 0.106 0.000 2.549 260 A HA 0.563 4.883 4.320 0.000 0.000 0.297 260 A C -2.643 175.003 177.584 0.103 0.000 1.061 260 A CA -1.285 50.770 52.037 0.030 0.000 0.690 260 A CB 1.235 20.110 19.000 -0.209 0.000 1.287 260 A HN 0.491 nan 8.150 nan 0.000 0.402 261 P HA 0.474 nan 4.420 nan 0.000 0.278 261 P C -0.490 176.916 177.300 0.177 0.000 1.238 261 P CA -0.188 62.982 63.100 0.116 0.000 0.794 261 P CB 1.101 32.840 31.700 0.065 0.000 0.955 262 V N 1.027 120.997 119.914 0.092 0.000 2.546 262 V HA 0.495 4.615 4.120 0.000 0.000 0.284 262 V C 0.757 176.830 176.094 -0.033 0.000 1.050 262 V CA -0.913 61.436 62.300 0.083 0.000 0.981 262 V CB 0.690 32.585 31.823 0.121 0.000 0.990 262 V HN 0.740 nan 8.190 nan 0.000 0.474 263 A N 6.030 128.746 122.820 -0.174 0.000 2.279 263 A HA 0.761 5.081 4.320 0.000 0.000 0.306 263 A C -0.260 177.315 177.584 -0.015 0.000 1.300 263 A CA -0.293 51.567 52.037 -0.294 0.000 0.925 263 A CB -0.344 18.099 19.000 -0.928 0.000 1.152 263 A HN 0.762 nan 8.150 nan 0.000 0.544 264 I N 0.000 120.583 120.570 0.021 0.000 2.984 264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 264 I CA 0.000 61.368 61.300 0.114 0.000 1.566 264 I CB 0.000 37.926 38.000 -0.123 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494