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 2qil_1_B DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRHQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.630 174.600 0.050 0.000 1.055 1 S CA 0.000 58.225 58.200 0.043 0.000 1.107 1 S CB 0.000 63.221 63.200 0.034 0.000 0.593 2 T N 1.445 116.033 114.554 0.057 0.000 2.938 2 T HA 0.722 5.072 4.350 0.000 0.000 0.285 2 T C 0.053 174.785 174.700 0.053 0.000 1.028 2 T CA -0.903 61.237 62.100 0.066 0.000 1.005 2 T CB 0.882 69.802 68.868 0.087 0.000 1.157 2 T HN 0.746 nan 8.240 nan 0.000 0.550 3 N N -0.373 118.358 118.700 0.052 0.000 2.434 3 N HA 0.278 5.018 4.740 0.000 0.000 0.266 3 N C 0.019 175.548 175.510 0.032 0.000 1.223 3 N CA -0.593 52.480 53.050 0.038 0.000 0.972 3 N CB 0.230 38.737 38.487 0.035 0.000 1.207 3 N HN 0.509 nan 8.380 nan 0.000 0.525 4 D N -0.891 119.523 120.400 0.023 0.000 2.221 4 D HA -0.166 4.474 4.640 0.000 0.000 0.204 4 D C 1.184 177.488 176.300 0.007 0.000 0.982 4 D CA 1.096 55.106 54.000 0.017 0.000 0.857 4 D CB -0.298 40.510 40.800 0.013 0.000 0.934 4 D HN 0.725 nan 8.370 nan 0.000 0.475 5 N N 0.075 118.777 118.700 0.003 0.000 2.142 5 N HA -0.110 4.631 4.740 0.000 0.000 0.186 5 N C 1.511 176.995 175.510 -0.042 0.000 1.023 5 N CA 0.761 53.803 53.050 -0.014 0.000 0.852 5 N CB -0.041 38.443 38.487 -0.005 0.000 0.998 5 N HN -0.025 nan 8.380 nan 0.000 0.424 6 I N 0.942 121.497 120.570 -0.025 0.000 2.361 6 I HA -0.178 3.992 4.170 0.000 0.000 0.251 6 I C 1.947 178.030 176.117 -0.057 0.000 1.133 6 I CA 1.137 62.402 61.300 -0.060 0.000 1.413 6 I CB -0.860 37.179 38.000 0.065 0.000 1.073 6 I HN 0.286 nan 8.210 nan 0.000 0.424 7 K N 0.458 120.860 120.400 0.003 0.000 2.057 7 K HA -0.159 4.161 4.320 0.000 0.000 0.206 7 K C 1.687 178.303 176.600 0.028 0.000 1.050 7 K CA 1.226 57.532 56.287 0.033 0.000 0.935 7 K CB -0.045 32.478 32.500 0.039 0.000 0.715 7 K HN 0.288 nan 8.250 nan 0.000 0.439 8 D N 1.080 121.483 120.400 0.004 0.000 2.117 8 D HA -0.141 4.499 4.640 0.000 0.000 0.197 8 D C 1.959 178.283 176.300 0.041 0.000 0.987 8 D CA 1.022 55.034 54.000 0.020 0.000 0.829 8 D CB -0.084 40.709 40.800 -0.011 0.000 0.961 8 D HN 0.157 nan 8.370 nan 0.000 0.460 9 L N 0.564 121.750 121.223 -0.061 0.000 2.093 9 L HA -0.100 4.240 4.340 0.000 0.000 0.208 9 L C 2.635 179.584 176.870 0.132 0.000 1.085 9 L CA 0.457 55.259 54.840 -0.064 0.000 0.755 9 L CB -0.307 41.370 42.059 -0.636 0.000 0.904 9 L HN 0.074 nan 8.230 nan 0.000 0.435 10 L N -0.149 121.122 121.223 0.079 0.000 2.046 10 L HA -0.249 4.091 4.340 0.000 0.000 0.208 10 L C 2.137 179.162 176.870 0.258 0.000 1.077 10 L CA 1.669 56.685 54.840 0.294 0.000 0.747 10 L CB -0.306 41.891 42.059 0.231 0.000 0.896 10 L HN 0.311 nan 8.230 nan 0.000 0.432 11 D N -0.820 119.692 120.400 0.186 0.000 2.117 11 D HA -0.257 4.383 4.640 0.000 0.000 0.197 11 D C 1.712 178.120 176.300 0.180 0.000 0.987 11 D CA 1.026 55.123 54.000 0.161 0.000 0.829 11 D CB -0.218 40.659 40.800 0.129 0.000 0.961 11 D HN 0.494 nan 8.370 nan 0.000 0.460 12 W N 0.312 121.608 121.300 -0.007 0.000 2.378 12 W HA -0.235 4.425 4.660 0.000 0.000 0.313 12 W C 1.316 177.759 176.519 -0.126 0.000 1.197 12 W CA 0.974 58.239 57.345 -0.133 0.000 1.304 12 W CB -0.480 28.809 29.460 -0.285 0.000 1.148 12 W HN 0.032 nan 8.180 nan 0.000 0.494 13 Y N 1.365 121.850 120.300 0.309 0.000 2.544 13 Y HA -0.135 4.415 4.550 0.000 0.000 0.286 13 Y C 2.929 179.003 175.900 0.291 0.000 1.141 13 Y CA 1.609 59.879 58.100 0.284 0.000 1.299 13 Y CB -0.720 38.033 38.460 0.488 0.000 1.030 13 Y HN -0.051 nan 8.280 nan 0.000 0.543 14 S N -1.100 114.802 115.700 0.336 0.000 2.458 14 S HA -0.009 4.461 4.470 0.000 0.000 0.223 14 S C 1.234 175.977 174.600 0.238 0.000 1.019 14 S CA 0.108 58.464 58.200 0.260 0.000 0.937 14 S CB -0.753 62.554 63.200 0.180 0.000 0.788 14 S HN 0.273 nan 8.310 nan 0.000 0.511 15 S N 1.066 116.814 115.700 0.081 0.000 2.617 15 S HA 0.633 5.104 4.470 0.000 0.000 0.259 15 S C 0.824 175.344 174.600 -0.134 0.000 1.301 15 S CA -0.357 57.822 58.200 -0.034 0.000 0.984 15 S CB 0.076 63.201 63.200 -0.126 0.000 0.954 15 S HN 0.574 nan 8.310 nan 0.000 0.572 16 G N 0.034 108.712 108.800 -0.203 0.000 2.510 16 G HA2 0.555 4.516 3.960 0.000 0.000 0.280 16 G HA3 0.555 4.516 3.960 0.000 0.000 0.280 16 G C -0.243 174.374 174.900 -0.471 0.000 1.386 16 G CA -0.243 44.664 45.100 -0.322 0.000 1.047 16 G HN 1.286 nan 8.290 nan 0.000 0.527 17 S N -1.310 114.116 115.700 -0.456 0.000 2.671 17 S HA 0.641 5.111 4.470 0.000 0.000 0.299 17 S C -1.689 172.736 174.600 -0.292 0.000 1.116 17 S CA -0.912 56.973 58.200 -0.525 0.000 0.912 17 S CB 2.409 65.185 63.200 -0.706 0.000 1.130 17 S HN 0.358 nan 8.310 nan 0.000 0.501 18 D N 1.209 121.478 120.400 -0.217 0.000 2.278 18 D HA 0.608 5.248 4.640 0.000 0.000 0.245 18 D C -0.976 175.229 176.300 -0.159 0.000 1.052 18 D CA -0.036 53.857 54.000 -0.178 0.000 0.834 18 D CB 1.786 42.566 40.800 -0.033 0.000 1.194 18 D HN 0.548 nan 8.370 nan 0.000 0.481 19 T N 2.092 116.418 114.554 -0.380 0.000 2.840 19 T HA 0.558 4.908 4.350 0.000 0.000 0.287 19 T C -0.737 173.620 174.700 -0.572 0.000 0.991 19 T CA -0.492 61.434 62.100 -0.290 0.000 0.964 19 T CB 0.374 69.118 68.868 -0.206 0.000 0.954 19 T HN 0.092 nan 8.240 nan 0.000 0.438 20 F N 1.701 121.620 119.950 -0.052 0.000 2.569 20 F HA 0.582 5.109 4.527 0.000 0.000 0.312 20 F C 0.571 176.347 175.800 -0.041 0.000 1.109 20 F CA -0.894 57.072 58.000 -0.058 0.000 0.919 20 F CB 2.295 41.245 39.000 -0.083 0.000 1.211 20 F HN 0.501 nan 8.300 nan 0.000 0.446 21 T N -0.980 113.652 114.554 0.129 0.000 2.856 21 T HA 0.435 4.785 4.350 0.000 0.000 0.283 21 T C -0.123 174.607 174.700 0.051 0.000 1.008 21 T CA -0.782 61.356 62.100 0.063 0.000 0.997 21 T CB 1.463 70.346 68.868 0.025 0.000 0.992 21 T HN 0.683 nan 8.240 nan 0.000 0.454 22 N N 0.855 119.566 118.700 0.018 0.000 2.754 22 N HA -0.169 4.571 4.740 0.000 0.000 0.248 22 N C -0.230 175.274 175.510 -0.011 0.000 1.093 22 N CA 0.830 53.879 53.050 -0.003 0.000 0.699 22 N CB -1.322 37.168 38.487 0.004 0.000 1.016 22 N HN 0.729 nan 8.380 nan 0.000 0.552 23 S N 0.036 115.721 115.700 -0.024 0.000 2.634 23 S HA 0.253 4.723 4.470 0.000 0.000 0.261 23 S C 0.238 174.797 174.600 -0.068 0.000 1.271 23 S CA -0.475 57.695 58.200 -0.050 0.000 0.985 23 S CB 1.544 64.698 63.200 -0.076 0.000 0.968 23 S HN 0.330 nan 8.310 nan 0.000 0.568 24 E N 0.528 120.688 120.200 -0.066 0.000 2.222 24 E HA 0.409 4.760 4.350 0.000 0.000 0.267 24 E C -1.463 175.103 176.600 -0.057 0.000 0.884 24 E CA -0.670 55.695 56.400 -0.058 0.000 0.764 24 E CB 1.250 30.928 29.700 -0.037 0.000 1.169 24 E HN 0.321 nan 8.360 nan 0.000 0.413 25 V N 5.875 125.759 119.914 -0.050 0.000 2.470 25 V HA -0.011 4.110 4.120 0.000 0.000 0.276 25 V C 0.832 176.921 176.094 -0.008 0.000 1.040 25 V CA 0.115 62.400 62.300 -0.025 0.000 1.008 25 V CB 0.874 32.699 31.823 0.003 0.000 0.990 25 V HN 0.783 nan 8.190 nan 0.000 0.477 26 L N 3.165 124.383 121.223 -0.008 0.000 2.316 26 L HA 0.398 4.738 4.340 0.000 0.000 0.207 26 L C 0.542 177.416 176.870 0.007 0.000 1.070 26 L CA 1.232 56.069 54.840 -0.005 0.000 0.820 26 L CB -0.091 41.959 42.059 -0.015 0.000 0.992 26 L HN 0.839 nan 8.230 nan 0.000 0.466 27 D N -2.218 118.191 120.400 0.015 0.000 2.706 27 D HA 0.279 4.919 4.640 0.000 0.000 0.225 27 D C -1.544 174.776 176.300 0.033 0.000 1.241 27 D CA -0.483 53.530 54.000 0.021 0.000 0.784 27 D CB 1.196 42.006 40.800 0.017 0.000 1.521 27 D HN -0.184 nan 8.370 nan 0.000 0.461 28 N N 1.238 119.957 118.700 0.031 0.000 2.430 28 N HA 0.583 5.323 4.740 0.000 0.000 0.290 28 N C -1.611 173.911 175.510 0.020 0.000 1.063 28 N CA -0.345 52.724 53.050 0.030 0.000 0.883 28 N CB 1.542 40.044 38.487 0.026 0.000 1.465 28 N HN 0.410 nan 8.380 nan 0.000 0.493 29 S N 1.719 117.435 115.700 0.028 0.000 2.732 29 S HA 0.536 5.006 4.470 0.000 0.000 0.293 29 S C -0.709 173.906 174.600 0.025 0.000 1.159 29 S CA -0.873 57.341 58.200 0.022 0.000 0.847 29 S CB 1.086 64.302 63.200 0.027 0.000 1.169 29 S HN 0.378 nan 8.310 nan 0.000 0.501 30 L N 2.057 123.292 121.223 0.020 0.000 2.534 30 L HA 0.474 4.814 4.340 0.000 0.000 0.271 30 L C 1.353 178.252 176.870 0.048 0.000 1.178 30 L CA 2.138 56.991 54.840 0.021 0.000 0.907 30 L CB -0.635 41.431 42.059 0.012 0.000 1.164 30 L HN 1.335 nan 8.230 nan 0.000 0.482 31 G N 2.654 111.497 108.800 0.071 0.000 2.184 31 G HA2 -0.258 3.703 3.960 0.000 0.000 0.264 31 G HA3 -0.258 3.703 3.960 0.000 0.000 0.264 31 G C 0.192 175.209 174.900 0.195 0.000 0.975 31 G CA 0.512 45.687 45.100 0.126 0.000 0.642 31 G HN 1.402 nan 8.290 nan 0.000 0.536 32 S N -1.335 114.482 115.700 0.195 0.000 2.565 32 S HA 0.834 5.304 4.470 0.000 0.000 0.269 32 S C -0.903 173.819 174.600 0.205 0.000 1.153 32 S CA -0.592 57.744 58.200 0.226 0.000 0.835 32 S CB 2.177 65.448 63.200 0.119 0.000 1.122 32 S HN 0.619 nan 8.310 nan 0.000 0.462 33 M N 1.685 121.424 119.600 0.232 0.000 2.518 33 M HA 0.521 5.001 4.480 0.000 0.000 0.300 33 M C -0.698 175.658 176.300 0.094 0.000 1.175 33 M CA -0.505 54.892 55.300 0.162 0.000 0.890 33 M CB 2.857 35.596 32.600 0.232 0.000 1.710 33 M HN 0.843 nan 8.290 nan 0.000 0.453 34 R N 2.873 123.401 120.500 0.046 0.000 2.343 34 R HA 0.773 5.113 4.340 0.000 0.000 0.320 34 R C -1.836 174.457 176.300 -0.011 0.000 0.956 34 R CA -0.263 55.840 56.100 0.004 0.000 0.836 34 R CB 0.931 31.228 30.300 -0.004 0.000 1.151 34 R HN 0.749 nan 8.270 nan 0.000 0.450 35 I N 3.205 123.749 120.570 -0.042 0.000 2.689 35 I HA 0.341 4.511 4.170 0.000 0.000 0.299 35 I C -0.516 175.543 176.117 -0.097 0.000 1.059 35 I CA -0.966 60.296 61.300 -0.063 0.000 1.055 35 I CB 2.370 40.329 38.000 -0.068 0.000 1.243 35 I HN 0.467 nan 8.210 nan 0.000 0.425 36 K N 4.698 125.045 120.400 -0.089 0.000 2.265 36 K HA 0.441 4.761 4.320 0.000 0.000 0.267 36 K C -0.806 175.725 176.600 -0.115 0.000 0.994 36 K CA -0.483 55.748 56.287 -0.094 0.000 0.860 36 K CB 0.900 33.364 32.500 -0.059 0.000 1.099 36 K HN 0.554 nan 8.250 nan 0.000 0.448 37 N N 0.659 119.260 118.700 -0.166 0.000 2.493 37 N HA 0.024 4.764 4.740 0.000 0.000 0.275 37 N C 1.158 176.634 175.510 -0.057 0.000 1.186 37 N CA -0.322 52.624 53.050 -0.175 0.000 0.978 37 N CB 1.206 39.428 38.487 -0.442 0.000 1.184 37 N HN 0.582 nan 8.380 nan 0.000 0.487 38 T N -2.421 112.136 114.554 0.006 0.000 2.849 38 T HA -0.225 4.125 4.350 0.000 0.000 0.270 38 T C 1.066 175.783 174.700 0.027 0.000 1.066 38 T CA 1.485 63.599 62.100 0.024 0.000 1.130 38 T CB -0.392 68.501 68.868 0.041 0.000 0.864 38 T HN 0.698 nan 8.240 nan 0.000 0.481 39 D N 0.956 121.388 120.400 0.052 0.000 2.363 39 D HA 0.238 4.878 4.640 0.000 0.000 0.226 39 D C 1.680 177.987 176.300 0.011 0.000 1.020 39 D CA 0.690 54.715 54.000 0.042 0.000 0.892 39 D CB -0.724 40.126 40.800 0.084 0.000 0.900 39 D HN 0.649 nan 8.370 nan 0.000 0.531 40 G N -0.226 108.573 108.800 -0.003 0.000 2.213 40 G HA2 -0.263 3.697 3.960 0.000 0.000 0.226 40 G HA3 -0.263 3.697 3.960 0.000 0.000 0.226 40 G C 0.477 175.369 174.900 -0.013 0.000 0.992 40 G CA 0.273 45.366 45.100 -0.012 0.000 0.632 40 G HN 0.780 nan 8.290 nan 0.000 0.511 41 S N 0.466 116.162 115.700 -0.007 0.000 2.624 41 S HA 0.761 5.231 4.470 0.000 0.000 0.263 41 S C 0.213 174.788 174.600 -0.042 0.000 1.287 41 S CA -0.455 57.760 58.200 0.025 0.000 0.990 41 S CB 1.582 64.884 63.200 0.170 0.000 0.950 41 S HN 0.495 nan 8.310 nan 0.000 0.561 42 I N 1.110 121.652 120.570 -0.047 0.000 2.474 42 I HA 0.419 4.589 4.170 0.000 0.000 0.294 42 I C -0.209 175.838 176.117 -0.117 0.000 1.005 42 I CA -0.451 60.789 61.300 -0.100 0.000 1.113 42 I CB 1.614 39.546 38.000 -0.114 0.000 1.289 42 I HN 0.646 nan 8.210 nan 0.000 0.436 43 S N 6.436 122.046 115.700 -0.151 0.000 2.478 43 S HA 0.629 5.099 4.470 0.000 0.000 0.312 43 S C -0.303 174.215 174.600 -0.137 0.000 1.094 43 S CA -0.564 57.538 58.200 -0.163 0.000 1.081 43 S CB 1.395 64.468 63.200 -0.211 0.000 1.007 43 S HN 0.331 nan 8.310 nan 0.000 0.475 44 L N 4.961 126.080 121.223 -0.174 0.000 2.277 44 L HA 0.546 4.887 4.340 0.000 0.000 0.284 44 L C -0.776 176.076 176.870 -0.031 0.000 1.028 44 L CA -0.271 54.516 54.840 -0.087 0.000 0.835 44 L CB 0.489 42.490 42.059 -0.098 0.000 1.215 44 L HN 0.486 nan 8.230 nan 0.000 0.425 45 I N 4.878 125.446 120.570 -0.003 0.000 2.404 45 I HA 0.421 4.592 4.170 0.000 0.000 0.293 45 I C 0.186 176.217 176.117 -0.144 0.000 0.992 45 I CA -0.767 60.484 61.300 -0.082 0.000 1.149 45 I CB 2.015 39.969 38.000 -0.077 0.000 1.315 45 I HN 0.508 nan 8.210 nan 0.000 0.446 46 I N 1.795 122.201 120.570 -0.273 0.000 2.488 46 I HA 0.524 4.694 4.170 0.000 0.000 0.299 46 I C -1.353 174.427 176.117 -0.562 0.000 0.984 46 I CA -0.261 60.904 61.300 -0.226 0.000 1.250 46 I CB 1.327 39.267 38.000 -0.100 0.000 1.389 46 I HN 0.329 nan 8.210 nan 0.000 0.488 47 F N 4.978 124.918 119.950 -0.016 0.000 2.691 47 F HA 0.408 4.935 4.527 0.000 0.000 0.371 47 F C -1.698 174.099 175.800 -0.004 0.000 1.159 47 F CA -1.382 56.591 58.000 -0.045 0.000 1.174 47 F CB 1.283 40.192 39.000 -0.151 0.000 1.419 47 F HN 0.423 nan 8.300 nan 0.000 0.514 48 P HA -0.027 nan 4.420 nan 0.000 0.242 48 P C 0.315 177.692 177.300 0.129 0.000 1.197 48 P CA 0.511 63.681 63.100 0.117 0.000 0.765 48 P CB 0.628 32.387 31.700 0.098 0.000 0.936 49 S N 1.360 117.165 115.700 0.175 0.000 2.472 49 S HA 0.438 4.908 4.470 0.000 0.000 0.303 49 S C -1.689 172.939 174.600 0.046 0.000 1.099 49 S CA -1.856 56.435 58.200 0.152 0.000 1.077 49 S CB 1.480 64.870 63.200 0.316 0.000 1.031 49 S HN -0.125 nan 8.310 nan 0.000 0.487 50 P HA 0.011 nan 4.420 nan 0.000 0.229 50 P C 0.271 177.427 177.300 -0.241 0.000 1.160 50 P CA 0.760 63.702 63.100 -0.263 0.000 0.777 50 P CB -0.049 31.381 31.700 -0.450 0.000 0.814 51 Y N -1.916 118.470 120.300 0.143 0.000 2.523 51 Y HA 0.107 4.657 4.550 0.000 0.000 0.279 51 Y C 1.006 177.052 175.900 0.244 0.000 1.139 51 Y CA 0.056 58.252 58.100 0.159 0.000 1.296 51 Y CB -0.356 38.195 38.460 0.151 0.000 1.045 51 Y HN -0.087 nan 8.280 nan 0.000 0.538 52 Y N 0.507 120.938 120.300 0.218 0.000 2.681 52 Y HA 0.562 5.112 4.550 0.000 0.000 0.347 52 Y C -0.907 175.064 175.900 0.118 0.000 1.029 52 Y CA -2.103 56.110 58.100 0.188 0.000 1.279 52 Y CB 0.897 39.524 38.460 0.278 0.000 1.096 52 Y HN -0.225 nan 8.280 nan 0.000 0.580 53 S N 7.636 123.366 115.700 0.050 0.000 2.667 53 S HA 0.601 5.071 4.470 0.000 0.000 0.304 53 S C -2.769 171.689 174.600 -0.237 0.000 1.135 53 S CA -1.309 56.791 58.200 -0.166 0.000 1.125 53 S CB 0.265 63.420 63.200 -0.074 0.000 0.996 53 S HN 0.490 nan 8.310 nan 0.000 0.474 54 P HA 0.199 nan 4.420 nan 0.000 0.264 54 P C -0.301 176.822 177.300 -0.294 0.000 1.193 54 P CA -0.063 62.819 63.100 -0.365 0.000 0.763 54 P CB 0.750 32.201 31.700 -0.415 0.000 0.810 55 A N 3.116 125.696 122.820 -0.400 0.000 2.460 55 A HA 0.249 4.569 4.320 0.000 0.000 0.258 55 A C 0.079 177.504 177.584 -0.265 0.000 1.300 55 A CA -0.334 51.531 52.037 -0.287 0.000 0.913 55 A CB -0.782 18.072 19.000 -0.243 0.000 1.031 55 A HN 0.417 nan 8.150 nan 0.000 0.512 56 F N 1.511 121.427 119.950 -0.056 0.000 2.518 56 F HA 0.330 4.857 4.527 0.000 0.000 0.359 56 F C 1.478 177.260 175.800 -0.030 0.000 1.118 56 F CA 0.684 58.664 58.000 -0.033 0.000 1.287 56 F CB 0.634 39.618 39.000 -0.028 0.000 1.132 56 F HN 0.188 nan 8.300 nan 0.000 0.587 57 T N -0.524 114.136 114.554 0.176 0.000 2.952 57 T HA 0.338 4.689 4.350 0.000 0.000 0.286 57 T C -0.385 174.365 174.700 0.082 0.000 1.024 57 T CA -1.340 60.815 62.100 0.091 0.000 1.029 57 T CB 1.325 70.225 68.868 0.053 0.000 1.094 57 T HN 0.591 nan 8.240 nan 0.000 0.515 58 K N 0.189 120.619 120.400 0.049 0.000 2.504 58 K HA 0.275 4.595 4.320 0.000 0.000 0.278 58 K C 1.416 178.033 176.600 0.028 0.000 1.025 58 K CA 1.429 57.736 56.287 0.032 0.000 1.093 58 K CB -0.752 31.761 32.500 0.021 0.000 0.873 58 K HN 1.089 nan 8.250 nan 0.000 0.483 59 G N 2.852 111.663 108.800 0.017 0.000 2.279 59 G HA2 -0.245 3.715 3.960 0.000 0.000 0.223 59 G HA3 -0.245 3.715 3.960 0.000 0.000 0.223 59 G C -0.146 174.762 174.900 0.013 0.000 1.015 59 G CA 0.028 45.136 45.100 0.013 0.000 0.621 59 G HN 0.662 nan 8.290 nan 0.000 0.506 60 E N 1.062 121.278 120.200 0.028 0.000 2.392 60 E HA 0.445 4.796 4.350 0.000 0.000 0.259 60 E C -0.038 176.535 176.600 -0.045 0.000 1.108 60 E CA -0.099 56.317 56.400 0.026 0.000 0.916 60 E CB 0.478 30.245 29.700 0.111 0.000 0.989 60 E HN 0.063 nan 8.360 nan 0.000 0.432 61 K N 1.509 121.871 120.400 -0.063 0.000 2.159 61 K HA 0.405 4.725 4.320 0.000 0.000 0.266 61 K C -0.410 176.070 176.600 -0.201 0.000 0.975 61 K CA -0.545 55.682 56.287 -0.101 0.000 0.865 61 K CB 1.499 33.970 32.500 -0.048 0.000 1.087 61 K HN 0.393 nan 8.250 nan 0.000 0.446 62 V N -1.671 118.102 119.914 -0.234 0.000 3.160 62 V HA 0.591 4.711 4.120 0.000 0.000 0.310 62 V C -0.823 175.195 176.094 -0.128 0.000 1.181 62 V CA -1.069 61.046 62.300 -0.308 0.000 1.047 62 V CB 2.419 33.922 31.823 -0.534 0.000 1.068 62 V HN 0.490 nan 8.190 nan 0.000 0.441 63 D N 1.197 121.553 120.400 -0.074 0.000 2.248 63 D HA 0.753 5.393 4.640 0.000 0.000 0.246 63 D C -1.149 175.185 176.300 0.056 0.000 1.027 63 D CA -0.059 53.947 54.000 0.010 0.000 0.853 63 D CB 2.011 42.824 40.800 0.022 0.000 1.243 63 D HN 0.455 nan 8.370 nan 0.000 0.462 64 L N 2.529 123.817 121.223 0.108 0.000 2.325 64 L HA 0.372 4.713 4.340 0.000 0.000 0.281 64 L C -0.125 176.836 176.870 0.153 0.000 1.004 64 L CA -0.377 54.556 54.840 0.154 0.000 0.823 64 L CB 1.017 43.200 42.059 0.205 0.000 1.236 64 L HN 0.214 nan 8.230 nan 0.000 0.415 65 N N 2.050 120.855 118.700 0.175 0.000 2.727 65 N HA 0.276 5.016 4.740 0.000 0.000 0.252 65 N C -0.818 174.904 175.510 0.353 0.000 1.283 65 N CA -0.110 53.073 53.050 0.222 0.000 0.782 65 N CB 2.150 40.730 38.487 0.155 0.000 1.199 65 N HN 0.560 nan 8.380 nan 0.000 0.520 66 T N -0.197 114.513 114.554 0.260 0.000 2.742 66 T HA 0.454 4.804 4.350 0.000 0.000 0.282 66 T C -1.375 173.288 174.700 -0.062 0.000 1.025 66 T CA -0.453 61.777 62.100 0.216 0.000 1.020 66 T CB 1.630 70.585 68.868 0.145 0.000 1.317 66 T HN -0.010 nan 8.240 nan 0.000 0.538 67 K N 1.917 122.265 120.400 -0.087 0.000 2.316 67 K HA 0.422 4.742 4.320 0.000 0.000 0.251 67 K C -0.347 176.172 176.600 -0.136 0.000 0.934 67 K CA -0.753 55.349 56.287 -0.308 0.000 0.802 67 K CB 1.983 34.196 32.500 -0.479 0.000 1.171 67 K HN 0.765 nan 8.250 nan 0.000 0.426 68 R N -0.347 120.061 120.500 -0.154 0.000 2.459 68 R HA 0.266 4.606 4.340 0.000 0.000 0.281 68 R C 0.644 176.980 176.300 0.061 0.000 1.050 68 R CA -0.254 55.846 56.100 -0.001 0.000 1.055 68 R CB 0.344 30.672 30.300 0.047 0.000 1.045 68 R HN 0.644 nan 8.270 nan 0.000 0.495 69 T N -1.208 113.429 114.554 0.138 0.000 3.037 69 T HA 0.112 4.463 4.350 0.000 0.000 0.251 69 T C 0.137 174.898 174.700 0.101 0.000 1.079 69 T CA 0.187 62.385 62.100 0.163 0.000 1.067 69 T CB -0.116 68.814 68.868 0.103 0.000 0.948 69 T HN 0.777 nan 8.240 nan 0.000 0.496 70 K N -0.069 120.389 120.400 0.097 0.000 2.617 70 K HA 0.524 4.844 4.320 0.000 0.000 0.293 70 K C -1.716 174.944 176.600 0.100 0.000 1.034 70 K CA -1.356 54.954 56.287 0.038 0.000 0.884 70 K CB 1.003 33.442 32.500 -0.102 0.000 1.541 70 K HN -0.148 nan 8.250 nan 0.000 0.409 71 K N 1.212 121.644 120.400 0.053 0.000 2.436 71 K HA 0.161 4.481 4.320 0.000 0.000 0.275 71 K C -0.343 176.332 176.600 0.126 0.000 0.999 71 K CA -0.179 56.151 56.287 0.072 0.000 0.980 71 K CB 0.726 33.248 32.500 0.036 0.000 0.919 71 K HN 0.465 nan 8.250 nan 0.000 0.484 72 S N 2.025 117.744 115.700 0.032 0.000 2.584 72 S HA 0.042 4.513 4.470 0.000 0.000 0.270 72 S C -0.076 174.368 174.600 -0.259 0.000 1.346 72 S CA -0.527 57.554 58.200 -0.198 0.000 1.018 72 S CB 0.629 63.443 63.200 -0.643 0.000 0.899 72 S HN 0.408 nan 8.310 nan 0.000 0.542 73 Q N 0.653 120.254 119.800 -0.332 0.000 2.377 73 Q HA 0.372 4.712 4.340 0.000 0.000 0.271 73 Q C -1.029 174.736 176.000 -0.391 0.000 1.077 73 Q CA -0.666 55.016 55.803 -0.201 0.000 0.820 73 Q CB 1.549 30.321 28.738 0.058 0.000 1.347 73 Q HN 0.669 nan 8.270 nan 0.000 0.444 74 H N 1.394 120.376 119.070 -0.147 0.000 2.519 74 H HA 0.226 4.783 4.556 0.000 0.000 0.316 74 H C 0.027 175.339 175.328 -0.027 0.000 1.065 74 H CA -0.230 55.788 56.048 -0.049 0.000 1.264 74 H CB 1.393 31.175 29.762 0.034 0.000 1.413 74 H HN 0.698 nan 8.280 nan 0.000 0.465 75 T N -0.430 114.172 114.554 0.080 0.000 2.824 75 T HA 0.081 4.431 4.350 0.000 0.000 0.277 75 T C 1.587 176.322 174.700 0.057 0.000 0.975 75 T CA -0.347 61.784 62.100 0.052 0.000 0.966 75 T CB 1.044 69.924 68.868 0.020 0.000 1.054 75 T HN 0.544 nan 8.240 nan 0.000 0.533 76 S N 0.496 116.218 115.700 0.037 0.000 2.368 76 S HA -0.144 4.326 4.470 0.000 0.000 0.225 76 S C 1.502 176.119 174.600 0.028 0.000 1.030 76 S CA 1.112 59.329 58.200 0.029 0.000 0.999 76 S CB -0.796 62.416 63.200 0.019 0.000 0.844 76 S HN 0.832 nan 8.310 nan 0.000 0.459 77 E N 1.515 121.730 120.200 0.025 0.000 2.515 77 E HA 0.289 4.639 4.350 0.000 0.000 0.201 77 E C 1.242 177.860 176.600 0.030 0.000 1.071 77 E CA 0.474 56.887 56.400 0.022 0.000 0.880 77 E CB -0.787 28.921 29.700 0.014 0.000 0.828 77 E HN 0.677 nan 8.360 nan 0.000 0.540 78 G N 1.095 109.923 108.800 0.048 0.000 2.149 78 G HA2 -0.280 3.680 3.960 0.000 0.000 0.235 78 G HA3 -0.280 3.680 3.960 0.000 0.000 0.235 78 G C 0.266 175.210 174.900 0.074 0.000 1.018 78 G CA 0.389 45.531 45.100 0.070 0.000 0.728 78 G HN 0.397 nan 8.290 nan 0.000 0.508 79 T N -2.277 112.309 114.554 0.053 0.000 2.859 79 T HA 0.602 4.952 4.350 0.000 0.000 0.281 79 T C -0.394 174.317 174.700 0.018 0.000 1.005 79 T CA -0.929 61.190 62.100 0.031 0.000 1.025 79 T CB 2.462 71.327 68.868 -0.006 0.000 0.977 79 T HN 0.674 nan 8.240 nan 0.000 0.458 80 Y N 2.875 123.080 120.300 -0.159 0.000 2.341 80 Y HA 0.593 5.144 4.550 0.000 0.000 0.340 80 Y C -0.538 175.152 175.900 -0.349 0.000 0.997 80 Y CA -1.260 56.657 58.100 -0.306 0.000 1.149 80 Y CB 0.504 38.763 38.460 -0.336 0.000 1.171 80 Y HN 0.627 nan 8.280 nan 0.000 0.494 81 I N 6.543 126.733 120.570 -0.634 0.000 2.378 81 I HA 0.258 4.428 4.170 0.000 0.000 0.291 81 I C -0.469 175.132 176.117 -0.860 0.000 0.992 81 I CA -0.761 60.164 61.300 -0.626 0.000 1.154 81 I CB 1.016 38.685 38.000 -0.551 0.000 1.315 81 I HN 0.545 nan 8.210 nan 0.000 0.448 82 H N 5.975 124.684 119.070 -0.601 0.000 2.467 82 H HA 0.404 4.961 4.556 0.000 0.000 0.331 82 H C -1.197 173.725 175.328 -0.677 0.000 1.120 82 H CA -0.300 55.472 56.048 -0.460 0.000 1.270 82 H CB 1.691 31.332 29.762 -0.202 0.000 1.466 82 H HN 0.338 nan 8.280 nan 0.000 0.504 83 F N 1.950 121.930 119.950 0.049 0.000 2.382 83 F HA 0.301 4.828 4.527 0.000 0.000 0.361 83 F C 0.415 176.216 175.800 0.003 0.000 1.109 83 F CA -0.569 57.432 58.000 0.002 0.000 1.031 83 F CB 1.255 40.242 39.000 -0.023 0.000 1.234 83 F HN 0.361 nan 8.300 nan 0.000 0.445 84 Q N 2.529 122.380 119.800 0.085 0.000 2.552 84 Q HA 0.717 5.057 4.340 0.000 0.000 0.289 84 Q C -1.353 174.619 176.000 -0.045 0.000 1.097 84 Q CA -1.234 54.586 55.803 0.029 0.000 0.812 84 Q CB 3.568 32.306 28.738 0.000 0.000 1.460 84 Q HN 0.685 nan 8.270 nan 0.000 0.452 85 I N 0.434 120.961 120.570 -0.072 0.000 2.512 85 I HA 0.465 4.635 4.170 0.000 0.000 0.287 85 I C -0.663 175.366 176.117 -0.147 0.000 1.069 85 I CA 0.109 61.291 61.300 -0.196 0.000 1.056 85 I CB 1.348 39.200 38.000 -0.247 0.000 1.229 85 I HN 0.776 nan 8.210 nan 0.000 0.429 86 S N 4.535 119.991 115.700 -0.407 0.000 3.513 86 S HA -0.130 4.340 4.470 0.000 0.000 0.636 86 S C 0.672 175.390 174.600 0.196 0.000 2.452 86 S CA 1.227 59.352 58.200 -0.125 0.000 2.644 86 S CB -1.307 62.127 63.200 0.391 0.000 0.331 86 S HN 2.612 nan 8.310 nan 0.000 1.787 87 G N -0.820 108.264 108.800 0.473 0.000 2.225 87 G HA2 -0.105 3.855 3.960 0.000 0.000 0.264 87 G HA3 -0.105 3.855 3.960 0.000 0.000 0.264 87 G C -0.120 175.003 174.900 0.371 0.000 1.060 87 G CA 0.239 45.573 45.100 0.390 0.000 0.833 87 G HN 1.508 nan 8.290 nan 0.000 0.498 88 V N 1.185 121.420 119.914 0.534 0.000 2.384 88 V HA 0.841 4.961 4.120 0.000 0.000 0.287 88 V C 0.659 176.978 176.094 0.375 0.000 1.020 88 V CA 0.280 62.811 62.300 0.385 0.000 0.850 88 V CB 1.552 33.629 31.823 0.423 0.000 0.987 88 V HN 0.861 nan 8.190 nan 0.000 0.436 89 T N 1.028 115.701 114.554 0.197 0.000 2.831 89 T HA 0.554 4.904 4.350 0.000 0.000 0.287 89 T C -0.323 174.437 174.700 0.099 0.000 1.070 89 T CA -1.013 61.214 62.100 0.212 0.000 1.010 89 T CB 1.684 70.623 68.868 0.119 0.000 1.264 89 T HN 0.620 nan 8.240 nan 0.000 0.532 90 N N -0.495 118.315 118.700 0.184 0.000 2.347 90 N HA 0.227 4.967 4.740 0.000 0.000 0.253 90 N C 0.896 176.430 175.510 0.041 0.000 1.274 90 N CA -0.048 53.074 53.050 0.120 0.000 0.941 90 N CB -0.106 38.506 38.487 0.209 0.000 1.200 90 N HN 0.881 nan 8.380 nan 0.000 0.514 91 T N -4.111 110.457 114.554 0.022 0.000 3.188 91 T HA 0.109 4.459 4.350 0.000 0.000 0.250 91 T C 0.017 174.730 174.700 0.022 0.000 1.077 91 T CA -0.349 61.759 62.100 0.013 0.000 0.967 91 T CB -0.767 68.100 68.868 -0.001 0.000 1.006 91 T HN 0.534 nan 8.240 nan 0.000 0.552 92 E N 2.024 122.243 120.200 0.032 0.000 2.384 92 E HA 0.201 4.551 4.350 0.000 0.000 0.266 92 E C -0.097 176.515 176.600 0.019 0.000 1.012 92 E CA -0.127 56.289 56.400 0.026 0.000 0.901 92 E CB 0.551 30.269 29.700 0.030 0.000 0.967 92 E HN 0.235 nan 8.360 nan 0.000 0.435 93 K N 1.963 122.373 120.400 0.016 0.000 2.221 93 K HA 0.396 4.716 4.320 0.000 0.000 0.243 93 K C -0.415 176.193 176.600 0.013 0.000 0.968 93 K CA -1.100 55.195 56.287 0.013 0.000 0.846 93 K CB 1.136 33.641 32.500 0.010 0.000 1.141 93 K HN 0.205 nan 8.250 nan 0.000 0.434 94 L N 2.460 123.691 121.223 0.013 0.000 2.399 94 L HA 0.268 4.609 4.340 0.000 0.000 0.266 94 L C -1.343 175.532 176.870 0.009 0.000 1.114 94 L CA -1.883 52.965 54.840 0.013 0.000 0.804 94 L CB 0.254 42.323 42.059 0.017 0.000 1.146 94 L HN 0.427 nan 8.230 nan 0.000 0.451 95 P HA -0.084 nan 4.420 nan 0.000 0.216 95 P C -0.135 177.167 177.300 0.003 0.000 1.150 95 P CA 1.039 64.142 63.100 0.006 0.000 0.837 95 P CB 0.251 31.955 31.700 0.006 0.000 0.786 96 T N -1.325 113.231 114.554 0.004 0.000 3.032 96 T HA 0.381 4.731 4.350 0.000 0.000 0.312 96 T C -3.062 171.639 174.700 0.002 0.000 1.078 96 T CA -2.372 59.729 62.100 0.000 0.000 1.028 96 T CB 1.122 69.991 68.868 0.001 0.000 1.091 96 T HN -0.271 nan 8.240 nan 0.000 0.457 97 P HA 0.317 nan 4.420 nan 0.000 0.268 97 P C -0.412 176.885 177.300 -0.006 0.000 1.204 97 P CA -0.222 62.872 63.100 -0.009 0.000 0.768 97 P CB 0.332 32.008 31.700 -0.039 0.000 0.842 98 I N -1.659 118.920 120.570 0.015 0.000 2.910 98 I HA 0.584 4.754 4.170 0.000 0.000 0.310 98 I C -0.302 175.832 176.117 0.028 0.000 1.043 98 I CA -1.334 59.982 61.300 0.027 0.000 1.053 98 I CB 2.520 40.550 38.000 0.049 0.000 1.242 98 I HN 0.187 nan 8.210 nan 0.000 0.452 99 E N 4.004 124.229 120.200 0.042 0.000 2.151 99 E HA 0.459 4.809 4.350 0.000 0.000 0.275 99 E C -1.321 175.379 176.600 0.167 0.000 0.936 99 E CA -0.828 55.608 56.400 0.061 0.000 0.777 99 E CB 1.589 31.334 29.700 0.075 0.000 1.108 99 E HN 0.605 nan 8.360 nan 0.000 0.401 100 L N 6.534 127.921 121.223 0.273 0.000 2.367 100 L HA 0.292 4.633 4.340 0.000 0.000 0.275 100 L C -1.827 175.288 176.870 0.408 0.000 1.129 100 L CA -1.892 53.149 54.840 0.335 0.000 0.839 100 L CB 0.543 42.826 42.059 0.373 0.000 1.133 100 L HN 0.427 nan 8.230 nan 0.000 0.453 101 P HA 0.125 nan 4.420 nan 0.000 0.274 101 P C -0.981 176.349 177.300 0.050 0.000 1.291 101 P CA -0.277 62.897 63.100 0.123 0.000 0.815 101 P CB 1.107 32.854 31.700 0.078 0.000 0.897 102 L N 5.202 126.387 121.223 -0.064 0.000 2.356 102 L HA 0.530 4.870 4.340 0.000 0.000 0.277 102 L C -0.673 176.043 176.870 -0.257 0.000 0.996 102 L CA -0.370 54.316 54.840 -0.257 0.000 0.822 102 L CB 1.716 43.362 42.059 -0.688 0.000 1.256 102 L HN 0.093 nan 8.230 nan 0.000 0.413 103 K N 5.043 125.323 120.400 -0.201 0.000 2.292 103 K HA 0.666 4.986 4.320 0.000 0.000 0.257 103 K C -1.338 175.125 176.600 -0.230 0.000 0.940 103 K CA -0.664 55.517 56.287 -0.176 0.000 0.811 103 K CB 2.417 34.857 32.500 -0.100 0.000 1.120 103 K HN 0.422 nan 8.250 nan 0.000 0.428 104 V N 2.713 122.468 119.914 -0.265 0.000 2.495 104 V HA 0.417 4.537 4.120 0.000 0.000 0.298 104 V C -0.532 175.413 176.094 -0.248 0.000 1.031 104 V CA -0.945 61.149 62.300 -0.342 0.000 0.871 104 V CB 1.732 33.196 31.823 -0.599 0.000 0.988 104 V HN 0.595 nan 8.190 nan 0.000 0.432 105 K N 3.043 123.307 120.400 -0.227 0.000 2.376 105 K HA 0.707 5.028 4.320 0.000 0.000 0.257 105 K C -1.286 175.206 176.600 -0.179 0.000 0.939 105 K CA -0.477 55.718 56.287 -0.153 0.000 0.809 105 K CB 2.393 34.834 32.500 -0.100 0.000 1.121 105 K HN 0.449 nan 8.250 nan 0.000 0.425 106 V N 4.204 124.029 119.914 -0.148 0.000 2.347 106 V HA 0.191 4.311 4.120 0.000 0.000 0.280 106 V C -0.040 175.988 176.094 -0.110 0.000 1.021 106 V CA -0.586 61.587 62.300 -0.212 0.000 0.847 106 V CB 0.491 32.197 31.823 -0.194 0.000 0.990 106 V HN 0.917 nan 8.190 nan 0.000 0.444 107 H N 3.700 122.746 119.070 -0.039 0.000 2.713 107 H HA -0.223 4.334 4.556 0.000 0.000 0.311 107 H C 1.502 176.820 175.328 -0.017 0.000 1.175 107 H CA 0.740 56.776 56.048 -0.020 0.000 1.143 107 H CB -0.953 28.801 29.762 -0.013 0.000 1.434 107 H HN 1.307 nan 8.280 nan 0.000 0.418 108 G N -0.643 108.195 108.800 0.064 0.000 2.225 108 G HA2 -0.351 3.610 3.960 0.000 0.000 0.254 108 G HA3 -0.351 3.610 3.960 0.000 0.000 0.254 108 G C 0.287 175.197 174.900 0.017 0.000 0.988 108 G CA 0.582 45.704 45.100 0.037 0.000 0.625 108 G HN 0.499 nan 8.290 nan 0.000 0.527 109 K N 0.866 121.276 120.400 0.017 0.000 2.130 109 K HA 0.482 4.802 4.320 0.000 0.000 0.268 109 K C -0.443 176.143 176.600 -0.023 0.000 0.983 109 K CA -0.668 55.621 56.287 0.003 0.000 0.893 109 K CB 1.447 33.958 32.500 0.018 0.000 1.066 109 K HN 0.234 nan 8.250 nan 0.000 0.450 110 D N 0.592 120.977 120.400 -0.024 0.000 2.443 110 D HA -0.016 4.624 4.640 0.000 0.000 0.239 110 D C -0.832 175.448 176.300 -0.033 0.000 1.136 110 D CA 0.678 54.654 54.000 -0.040 0.000 0.879 110 D CB 0.688 41.468 40.800 -0.032 0.000 1.195 110 D HN 0.227 nan 8.370 nan 0.000 0.443 111 S N 3.383 119.054 115.700 -0.049 0.000 2.718 111 S HA 0.375 4.845 4.470 0.000 0.000 0.294 111 S C -2.641 171.982 174.600 0.038 0.000 1.157 111 S CA -1.482 56.723 58.200 0.008 0.000 1.121 111 S CB 0.912 64.128 63.200 0.028 0.000 1.015 111 S HN 0.330 nan 8.310 nan 0.000 0.479 112 P HA 0.087 nan 4.420 nan 0.000 0.266 112 P C -0.357 176.973 177.300 0.050 0.000 1.195 112 P CA -0.202 62.903 63.100 0.009 0.000 0.768 112 P CB 0.511 32.198 31.700 -0.022 0.000 0.838 113 L N 2.242 123.469 121.223 0.006 0.000 2.466 113 L HA 0.392 4.732 4.340 0.000 0.000 0.257 113 L C 1.025 177.848 176.870 -0.079 0.000 1.189 113 L CA -0.087 54.755 54.840 0.004 0.000 0.813 113 L CB 0.105 42.144 42.059 -0.034 0.000 1.118 113 L HN 0.415 nan 8.230 nan 0.000 0.471 114 K N 1.029 121.355 120.400 -0.122 0.000 2.553 114 K HA 0.244 4.564 4.320 0.000 0.000 0.250 114 K C -1.490 174.962 176.600 -0.246 0.000 0.953 114 K CA -0.645 55.425 56.287 -0.361 0.000 0.800 114 K CB 1.065 33.205 32.500 -0.601 0.000 1.243 114 K HN 0.433 nan 8.250 nan 0.000 0.435 115 Y N 0.068 120.424 120.300 0.092 0.000 3.689 115 Y HA -0.277 4.273 4.550 0.000 0.000 0.221 115 Y C -0.783 175.221 175.900 0.172 0.000 1.247 115 Y CA 0.682 58.837 58.100 0.091 0.000 1.671 115 Y CB -2.054 36.442 38.460 0.061 0.000 1.521 115 Y HN 0.591 nan 8.280 nan 0.000 0.632 116 W N 5.410 126.756 121.300 0.077 0.000 2.358 116 W HA 0.416 5.076 4.660 0.000 0.000 0.307 116 W C -2.078 174.429 176.519 -0.020 0.000 1.203 116 W CA -1.535 55.835 57.345 0.042 0.000 1.279 116 W CB 1.296 30.775 29.460 0.031 0.000 1.264 116 W HN 0.060 nan 8.180 nan 0.000 0.474 117 P HA 0.326 nan 4.420 nan 0.000 0.278 117 P C -1.184 175.567 177.300 -0.914 0.000 1.266 117 P CA -0.230 62.492 63.100 -0.630 0.000 0.807 117 P CB 1.860 33.184 31.700 -0.626 0.000 1.094 118 K N 0.125 120.118 120.400 -0.678 0.000 2.095 118 K HA 0.550 4.870 4.320 0.000 0.000 0.252 118 K C -0.590 175.556 176.600 -0.756 0.000 0.977 118 K CA -0.375 55.586 56.287 -0.543 0.000 0.900 118 K CB 0.646 32.995 32.500 -0.251 0.000 1.060 118 K HN 0.338 nan 8.250 nan 0.000 0.449 119 F N 0.765 120.610 119.950 -0.174 0.000 2.546 119 F HA 0.156 4.683 4.527 0.000 0.000 0.320 119 F C 0.693 176.435 175.800 -0.096 0.000 1.076 119 F CA -0.742 57.170 58.000 -0.146 0.000 0.928 119 F CB 1.555 40.456 39.000 -0.165 0.000 1.189 119 F HN 0.602 nan 8.300 nan 0.000 0.465 120 D N -0.398 120.065 120.400 0.105 0.000 2.469 120 D HA 0.091 4.731 4.640 0.000 0.000 0.213 120 D C -0.088 176.238 176.300 0.044 0.000 1.135 120 D CA -0.025 54.003 54.000 0.046 0.000 0.834 120 D CB 0.111 40.915 40.800 0.008 0.000 1.009 120 D HN 0.329 nan 8.370 nan 0.000 0.507 121 K N 0.496 120.932 120.400 0.060 0.000 2.118 121 K HA 0.210 4.531 4.320 0.000 0.000 0.267 121 K C 0.888 177.489 176.600 0.001 0.000 0.991 121 K CA -0.579 55.722 56.287 0.024 0.000 0.916 121 K CB 2.194 34.703 32.500 0.014 0.000 1.041 121 K HN -0.247 nan 8.250 nan 0.000 0.455 122 K N 1.554 121.954 120.400 -0.000 0.000 2.062 122 K HA -0.072 4.249 4.320 0.000 0.000 0.205 122 K C 0.050 176.633 176.600 -0.028 0.000 1.051 122 K CA 1.639 57.923 56.287 -0.006 0.000 0.941 122 K CB 0.391 32.896 32.500 0.008 0.000 0.719 122 K HN 0.451 nan 8.250 nan 0.000 0.440 123 Q N 0.016 119.798 119.800 -0.030 0.000 2.377 123 Q HA 0.483 4.824 4.340 0.000 0.000 0.271 123 Q C -1.147 174.798 176.000 -0.091 0.000 1.077 123 Q CA -0.811 54.959 55.803 -0.054 0.000 0.820 123 Q CB 2.352 31.082 28.738 -0.013 0.000 1.347 123 Q HN 0.082 nan 8.270 nan 0.000 0.444 124 L N 0.792 121.923 121.223 -0.154 0.000 2.422 124 L HA 0.665 5.005 4.340 0.000 0.000 0.264 124 L C -0.599 176.143 176.870 -0.212 0.000 0.984 124 L CA -1.011 53.706 54.840 -0.205 0.000 0.819 124 L CB 2.100 43.944 42.059 -0.359 0.000 1.330 124 L HN 0.693 nan 8.230 nan 0.000 0.410 125 A N 2.171 124.887 122.820 -0.174 0.000 2.407 125 A HA 0.353 4.673 4.320 0.000 0.000 0.248 125 A C 1.100 178.532 177.584 -0.253 0.000 1.082 125 A CA -0.105 51.819 52.037 -0.188 0.000 0.785 125 A CB 0.186 19.180 19.000 -0.011 0.000 1.020 125 A HN 0.793 nan 8.150 nan 0.000 0.489 126 I N 1.740 122.172 120.570 -0.230 0.000 2.335 126 I HA -0.280 3.890 4.170 0.000 0.000 0.251 126 I C 2.610 178.516 176.117 -0.352 0.000 1.129 126 I CA 1.933 63.106 61.300 -0.211 0.000 1.402 126 I CB -0.248 37.737 38.000 -0.025 0.000 1.069 126 I HN 0.850 nan 8.210 nan 0.000 0.424 127 S N -0.481 114.983 115.700 -0.394 0.000 2.423 127 S HA -0.138 4.332 4.470 0.000 0.000 0.231 127 S C 1.913 176.213 174.600 -0.500 0.000 1.014 127 S CA 1.537 59.320 58.200 -0.694 0.000 0.965 127 S CB -0.723 62.364 63.200 -0.189 0.000 0.785 127 S HN 0.365 nan 8.310 nan 0.000 0.495 128 T N 2.626 116.855 114.554 -0.542 0.000 2.812 128 T HA 0.156 4.506 4.350 0.000 0.000 0.264 128 T C 1.620 175.672 174.700 -1.079 0.000 1.042 128 T CA 0.820 62.253 62.100 -1.112 0.000 1.140 128 T CB -0.351 68.146 68.868 -0.618 0.000 0.870 128 T HN 0.159 nan 8.240 nan 0.000 0.445 129 L N 1.673 122.481 121.223 -0.692 0.000 2.046 129 L HA -0.040 4.300 4.340 0.000 0.000 0.208 129 L C 2.260 178.757 176.870 -0.623 0.000 1.077 129 L CA 1.674 56.145 54.840 -0.615 0.000 0.747 129 L CB -1.261 40.453 42.059 -0.575 0.000 0.896 129 L HN 0.283 nan 8.230 nan 0.000 0.432 130 D N -0.524 119.542 120.400 -0.557 0.000 2.092 130 D HA -0.286 4.354 4.640 0.000 0.000 0.193 130 D C 2.206 178.513 176.300 0.012 0.000 0.994 130 D CA 1.768 55.611 54.000 -0.260 0.000 0.828 130 D CB -0.166 40.568 40.800 -0.110 0.000 0.963 130 D HN 0.333 nan 8.370 nan 0.000 0.450 131 F N 0.250 120.274 119.950 0.124 0.000 2.293 131 F HA 0.121 4.649 4.527 0.000 0.000 0.300 131 F C 1.917 177.852 175.800 0.224 0.000 1.086 131 F CA 0.664 58.849 58.000 0.308 0.000 1.375 131 F CB -0.753 38.420 39.000 0.289 0.000 1.045 131 F HN -0.102 nan 8.300 nan 0.000 0.516 132 E N 1.437 121.717 120.200 0.133 0.000 2.072 132 E HA -0.113 4.237 4.350 0.000 0.000 0.191 132 E C 2.448 179.292 176.600 0.406 0.000 0.985 132 E CA 1.393 57.966 56.400 0.288 0.000 0.801 132 E CB -0.452 29.306 29.700 0.097 0.000 0.750 132 E HN 0.551 nan 8.360 nan 0.000 0.452 133 I N 0.616 121.281 120.570 0.157 0.000 2.163 133 I HA -0.247 3.923 4.170 0.000 0.000 0.240 133 I C 2.525 178.663 176.117 0.034 0.000 1.081 133 I CA 1.099 62.401 61.300 0.004 0.000 1.353 133 I CB -0.188 37.575 38.000 -0.395 0.000 1.054 133 I HN -0.037 nan 8.210 nan 0.000 0.407 134 R N -0.596 119.939 120.500 0.058 0.000 2.148 134 R HA -0.195 4.145 4.340 0.000 0.000 0.227 134 R C 2.287 178.684 176.300 0.162 0.000 1.103 134 R CA 1.153 57.262 56.100 0.015 0.000 0.983 134 R CB -0.481 29.653 30.300 -0.277 0.000 0.874 134 R HN 0.398 nan 8.270 nan 0.000 0.451 135 H N 0.569 119.784 119.070 0.241 0.000 2.357 135 H HA -0.123 4.433 4.556 0.000 0.000 0.301 135 H C 2.138 177.593 175.328 0.212 0.000 1.082 135 H CA 1.804 58.010 56.048 0.263 0.000 1.342 135 H CB 0.156 30.099 29.762 0.301 0.000 1.389 135 H HN 0.062 nan 8.280 nan 0.000 0.511 136 Q N 0.396 120.353 119.800 0.262 0.000 2.124 136 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 136 Q C 2.081 178.172 176.000 0.153 0.000 0.977 136 Q CA 1.764 57.692 55.803 0.209 0.000 0.850 136 Q CB -0.393 28.495 28.738 0.251 0.000 0.901 136 Q HN 0.621 nan 8.270 nan 0.000 0.429 137 L N 0.065 121.341 121.223 0.087 0.000 2.072 137 L HA -0.099 4.241 4.340 0.000 0.000 0.205 137 L C 2.587 179.452 176.870 -0.009 0.000 1.079 137 L CA 1.627 56.498 54.840 0.052 0.000 0.752 137 L CB -0.986 40.998 42.059 -0.125 0.000 0.906 137 L HN 0.458 nan 8.230 nan 0.000 0.436 138 T N -3.601 110.928 114.554 -0.042 0.000 2.812 138 T HA -0.136 4.214 4.350 0.000 0.000 0.264 138 T C 1.878 176.546 174.700 -0.054 0.000 1.042 138 T CA 0.614 62.695 62.100 -0.033 0.000 1.140 138 T CB -0.120 68.798 68.868 0.084 0.000 0.870 138 T HN 0.167 nan 8.240 nan 0.000 0.445 139 Q N 0.664 120.390 119.800 -0.123 0.000 2.096 139 Q HA 0.181 4.521 4.340 0.000 0.000 0.197 139 Q C 2.373 178.311 176.000 -0.103 0.000 0.964 139 Q CA 0.889 56.618 55.803 -0.122 0.000 0.838 139 Q CB -0.193 28.431 28.738 -0.191 0.000 0.906 139 Q HN 0.506 nan 8.270 nan 0.000 0.444 140 I N -0.561 119.918 120.570 -0.152 0.000 3.265 140 I HA -0.041 4.129 4.170 0.000 0.000 0.282 140 I C 1.284 177.079 176.117 -0.537 0.000 1.207 140 I CA 0.869 61.953 61.300 -0.359 0.000 1.449 140 I CB -0.564 37.134 38.000 -0.503 0.000 1.121 140 I HN 0.239 nan 8.210 nan 0.000 0.442 141 H N 0.426 119.435 119.070 -0.101 0.000 2.672 141 H HA 0.368 4.924 4.556 0.000 0.000 0.277 141 H C 1.413 176.673 175.328 -0.114 0.000 1.074 141 H CA 0.756 56.734 56.048 -0.116 0.000 1.173 141 H CB 0.941 30.614 29.762 -0.149 0.000 1.558 141 H HN 0.367 nan 8.280 nan 0.000 0.539 142 G N 1.601 110.386 108.800 -0.025 0.000 2.159 142 G HA2 -0.276 3.684 3.960 0.000 0.000 0.256 142 G HA3 -0.276 3.684 3.960 0.000 0.000 0.256 142 G C 0.296 175.161 174.900 -0.057 0.000 0.977 142 G CA 0.013 45.096 45.100 -0.028 0.000 0.652 142 G HN 0.370 nan 8.290 nan 0.000 0.531 143 L N -0.054 121.087 121.223 -0.137 0.000 2.540 143 L HA 0.184 4.524 4.340 0.000 0.000 0.276 143 L C 1.731 178.457 176.870 -0.240 0.000 1.212 143 L CA 0.836 55.474 54.840 -0.336 0.000 0.893 143 L CB -0.086 41.610 42.059 -0.606 0.000 1.138 143 L HN 0.583 nan 8.230 nan 0.000 0.491 144 Y N 1.501 121.838 120.300 0.061 0.000 4.916 144 Y HA -0.335 4.215 4.550 0.000 0.000 0.247 144 Y C 1.694 177.638 175.900 0.074 0.000 0.962 144 Y CA 1.124 59.273 58.100 0.082 0.000 1.933 144 Y CB -1.597 36.935 38.460 0.121 0.000 1.451 144 Y HN 0.621 nan 8.280 nan 0.000 0.539 145 R N 0.596 121.193 120.500 0.161 0.000 2.210 145 R HA 0.218 4.558 4.340 0.000 0.000 0.203 145 R C 0.785 177.142 176.300 0.095 0.000 1.010 145 R CA 0.974 57.145 56.100 0.119 0.000 1.008 145 R CB 0.319 30.666 30.300 0.079 0.000 0.923 145 R HN 0.403 nan 8.270 nan 0.000 0.469 146 S N -1.384 114.370 115.700 0.091 0.000 2.661 146 S HA 0.172 4.642 4.470 0.000 0.000 0.285 146 S C 0.721 175.376 174.600 0.092 0.000 1.138 146 S CA -0.632 57.617 58.200 0.080 0.000 0.855 146 S CB 1.770 65.010 63.200 0.066 0.000 1.136 146 S HN 0.059 nan 8.310 nan 0.000 0.484 147 S N 0.031 115.780 115.700 0.082 0.000 2.474 147 S HA -0.117 4.353 4.470 0.000 0.000 0.235 147 S C 0.978 175.635 174.600 0.094 0.000 0.997 147 S CA 1.070 59.320 58.200 0.083 0.000 0.949 147 S CB -0.804 62.434 63.200 0.063 0.000 0.766 147 S HN 0.875 nan 8.310 nan 0.000 0.517 148 D N 0.806 121.270 120.400 0.106 0.000 2.328 148 D HA 0.088 4.728 4.640 0.000 0.000 0.221 148 D C -0.037 176.385 176.300 0.204 0.000 1.072 148 D CA -0.024 54.071 54.000 0.158 0.000 0.850 148 D CB -0.073 40.825 40.800 0.165 0.000 0.922 148 D HN 0.365 nan 8.370 nan 0.000 0.516 149 K N 0.290 120.755 120.400 0.109 0.000 2.895 149 K HA 0.175 4.495 4.320 0.000 0.000 0.191 149 K C -0.184 176.442 176.600 0.044 0.000 1.117 149 K CA -0.138 56.161 56.287 0.021 0.000 0.988 149 K CB 1.229 33.702 32.500 -0.045 0.000 1.181 149 K HN 0.027 nan 8.250 nan 0.000 0.598 150 T N -2.977 111.634 114.554 0.093 0.000 3.209 150 T HA 0.339 4.690 4.350 0.000 0.000 0.295 150 T C 0.595 175.400 174.700 0.175 0.000 0.977 150 T CA -0.329 61.883 62.100 0.187 0.000 0.922 150 T CB 0.967 69.945 68.868 0.183 0.000 1.152 150 T HN 0.357 nan 8.240 nan 0.000 0.527 151 G N -1.264 107.590 108.800 0.090 0.000 2.600 151 G HA2 0.742 4.702 3.960 0.000 0.000 0.293 151 G HA3 0.742 4.702 3.960 0.000 0.000 0.293 151 G C -0.313 174.607 174.900 0.034 0.000 1.408 151 G CA -0.171 44.983 45.100 0.090 0.000 0.782 151 G HN 1.022 nan 8.290 nan 0.000 0.482 152 G N -1.529 107.308 108.800 0.062 0.000 2.260 152 G HA2 0.628 4.588 3.960 0.000 0.000 0.250 152 G HA3 0.628 4.588 3.960 0.000 0.000 0.250 152 G C -1.043 173.921 174.900 0.107 0.000 1.340 152 G CA 0.612 45.742 45.100 0.050 0.000 1.056 152 G HN 2.401 nan 8.290 nan 0.000 0.471 153 Y N -2.157 118.123 120.300 -0.032 0.000 2.750 153 Y HA 0.759 5.309 4.550 0.000 0.000 0.335 153 Y C -1.259 174.656 175.900 0.025 0.000 1.252 153 Y CA -1.866 56.191 58.100 -0.071 0.000 1.064 153 Y CB 0.580 38.976 38.460 -0.106 0.000 1.321 153 Y HN 1.385 nan 8.280 nan 0.000 0.451 154 W N 1.408 122.725 121.300 0.028 0.000 2.844 154 W HA 0.828 5.488 4.660 0.000 0.000 0.340 154 W C -1.945 174.717 176.519 0.238 0.000 1.093 154 W CA -1.237 56.088 57.345 -0.034 0.000 1.212 154 W CB 2.232 31.662 29.460 -0.051 0.000 1.422 154 W HN 0.857 nan 8.180 nan 0.000 0.515 155 K N 2.808 123.583 120.400 0.624 0.000 2.513 155 K HA 0.534 4.854 4.320 0.000 0.000 0.251 155 K C -1.699 175.174 176.600 0.455 0.000 0.939 155 K CA -0.626 55.965 56.287 0.508 0.000 0.793 155 K CB 2.271 34.989 32.500 0.364 0.000 1.241 155 K HN 0.647 nan 8.250 nan 0.000 0.431 156 I N 3.095 123.958 120.570 0.488 0.000 2.354 156 I HA 0.253 4.424 4.170 0.000 0.000 0.292 156 I C -0.456 175.826 176.117 0.276 0.000 0.989 156 I CA -0.640 60.869 61.300 0.348 0.000 1.188 156 I CB 2.144 40.371 38.000 0.378 0.000 1.342 156 I HN 0.544 nan 8.210 nan 0.000 0.457 157 T N 6.883 121.546 114.554 0.182 0.000 2.786 157 T HA 0.468 4.819 4.350 0.000 0.000 0.283 157 T C 0.132 174.901 174.700 0.116 0.000 0.992 157 T CA -0.684 61.492 62.100 0.126 0.000 0.954 157 T CB 1.029 69.948 68.868 0.084 0.000 0.934 157 T HN 0.270 nan 8.240 nan 0.000 0.440 158 M N 2.595 122.263 119.600 0.113 0.000 2.197 158 M HA 0.317 4.797 4.480 0.000 0.000 0.305 158 M C 1.570 177.906 176.300 0.060 0.000 1.162 158 M CA -0.744 54.616 55.300 0.099 0.000 1.099 158 M CB 0.130 32.801 32.600 0.117 0.000 1.430 158 M HN 0.392 nan 8.290 nan 0.000 0.481 159 N N 1.649 120.379 118.700 0.050 0.000 2.149 159 N HA -0.173 4.567 4.740 0.000 0.000 0.188 159 N C 0.788 176.314 175.510 0.026 0.000 1.019 159 N CA 1.526 54.597 53.050 0.035 0.000 0.857 159 N CB -0.302 38.204 38.487 0.031 0.000 0.997 159 N HN 0.615 nan 8.380 nan 0.000 0.426 160 D N -1.304 119.111 120.400 0.025 0.000 2.363 160 D HA 0.079 4.719 4.640 0.000 0.000 0.226 160 D C 1.237 177.539 176.300 0.004 0.000 1.020 160 D CA 0.822 54.830 54.000 0.013 0.000 0.892 160 D CB -0.318 40.488 40.800 0.011 0.000 0.900 160 D HN 0.272 nan 8.370 nan 0.000 0.531 161 G N -0.544 108.261 108.800 0.008 0.000 2.213 161 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 161 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 161 G C 0.429 175.315 174.900 -0.024 0.000 0.991 161 G CA 0.143 45.241 45.100 -0.004 0.000 0.629 161 G HN 0.429 nan 8.290 nan 0.000 0.517 162 S N 1.026 116.705 115.700 -0.036 0.000 2.573 162 S HA 0.543 5.013 4.470 0.000 0.000 0.277 162 S C 0.642 175.174 174.600 -0.112 0.000 1.346 162 S CA 0.868 59.005 58.200 -0.105 0.000 1.034 162 S CB 1.251 64.376 63.200 -0.124 0.000 0.879 162 S HN 1.450 nan 8.310 nan 0.000 0.528 163 T N -0.363 114.059 114.554 -0.221 0.000 2.883 163 T HA 0.721 5.071 4.350 0.000 0.000 0.296 163 T C -1.562 172.954 174.700 -0.307 0.000 1.117 163 T CA -0.721 61.303 62.100 -0.126 0.000 1.006 163 T CB 0.847 69.692 68.868 -0.039 0.000 1.191 163 T HN 0.448 nan 8.240 nan 0.000 0.508 164 Y N -0.176 120.185 120.300 0.101 0.000 2.492 164 Y HA 0.697 5.248 4.550 0.000 0.000 0.346 164 Y C -0.045 175.896 175.900 0.068 0.000 0.997 164 Y CA -0.810 57.360 58.100 0.116 0.000 1.025 164 Y CB 2.567 41.182 38.460 0.258 0.000 1.263 164 Y HN 0.874 nan 8.280 nan 0.000 0.454 165 Q N 1.508 121.289 119.800 -0.032 0.000 2.418 165 Q HA 0.716 5.057 4.340 0.000 0.000 0.282 165 Q C -1.796 173.791 176.000 -0.689 0.000 1.044 165 Q CA -0.635 54.949 55.803 -0.366 0.000 0.813 165 Q CB 2.784 31.417 28.738 -0.175 0.000 1.428 165 Q HN 0.685 nan 8.270 nan 0.000 0.402 166 S N 1.176 116.247 115.700 -1.048 0.000 2.546 166 S HA 0.302 4.772 4.470 0.000 0.000 0.274 166 S C -1.804 172.543 174.600 -0.421 0.000 1.121 166 S CA -0.598 57.159 58.200 -0.739 0.000 0.887 166 S CB 1.636 64.339 63.200 -0.828 0.000 1.094 166 S HN 0.673 nan 8.310 nan 0.000 0.474 167 D N 3.087 123.380 120.400 -0.177 0.000 2.295 167 D HA 0.254 4.894 4.640 0.000 0.000 0.248 167 D C 1.195 177.516 176.300 0.035 0.000 1.154 167 D CA -0.284 53.692 54.000 -0.040 0.000 0.857 167 D CB 0.751 41.538 40.800 -0.022 0.000 1.117 167 D HN 0.565 nan 8.370 nan 0.000 0.468 168 L N 2.666 123.934 121.223 0.076 0.000 2.465 168 L HA -0.095 4.246 4.340 0.000 0.000 0.224 168 L C 2.012 179.039 176.870 0.262 0.000 1.145 168 L CA 0.692 55.629 54.840 0.162 0.000 0.834 168 L CB -0.352 41.758 42.059 0.084 0.000 0.944 168 L HN 0.388 nan 8.230 nan 0.000 0.451 169 S N -1.621 114.184 115.700 0.175 0.000 2.593 169 S HA 0.103 4.573 4.470 0.000 0.000 0.217 169 S C 0.601 175.271 174.600 0.117 0.000 0.966 169 S CA -0.168 58.133 58.200 0.169 0.000 0.914 169 S CB 0.076 63.345 63.200 0.115 0.000 0.776 169 S HN 0.325 nan 8.310 nan 0.000 0.523 170 K N 0.440 120.910 120.400 0.116 0.000 2.433 170 K HA 0.505 4.825 4.320 0.000 0.000 0.252 170 K C -0.956 175.733 176.600 0.149 0.000 1.015 170 K CA -0.973 55.365 56.287 0.085 0.000 0.860 170 K CB 1.477 34.004 32.500 0.045 0.000 1.359 170 K HN -0.030 nan 8.250 nan 0.000 0.452 171 K N 0.852 121.329 120.400 0.127 0.000 2.168 171 K HA 0.154 4.474 4.320 0.000 0.000 0.258 171 K C -0.617 176.127 176.600 0.240 0.000 1.010 171 K CA -0.428 55.993 56.287 0.223 0.000 0.929 171 K CB 0.347 32.875 32.500 0.047 0.000 0.998 171 K HN 0.434 nan 8.250 nan 0.000 0.479 172 F N 2.313 122.386 119.950 0.205 0.000 2.629 172 F HA -0.067 4.461 4.527 0.000 0.000 0.377 172 F C 0.411 176.187 175.800 -0.040 0.000 1.101 172 F CA 0.484 58.519 58.000 0.058 0.000 1.301 172 F CB 0.411 39.399 39.000 -0.021 0.000 1.062 172 F HN 0.578 nan 8.300 nan 0.000 0.583 173 E N 5.634 125.384 120.200 -0.751 0.000 1.802 173 E HA -0.019 4.331 4.350 0.000 0.000 0.265 173 E C 0.155 176.505 176.600 -0.418 0.000 1.168 173 E CA -0.042 56.096 56.400 -0.438 0.000 1.033 173 E CB -0.118 29.375 29.700 -0.344 0.000 1.095 173 E HN 0.780 nan 8.360 nan 0.000 0.436 174 Y N 1.703 121.991 120.300 -0.022 0.000 2.333 174 Y HA -0.266 4.284 4.550 0.000 0.000 0.290 174 Y C 2.250 178.245 175.900 0.158 0.000 1.144 174 Y CA 1.393 59.621 58.100 0.215 0.000 1.228 174 Y CB -0.087 38.532 38.460 0.265 0.000 0.985 174 Y HN 0.562 nan 8.280 nan 0.000 0.542 175 N N -0.440 118.392 118.700 0.219 0.000 2.520 175 N HA -0.102 4.638 4.740 0.000 0.000 0.185 175 N C 0.887 176.503 175.510 0.177 0.000 1.068 175 N CA 1.653 54.802 53.050 0.165 0.000 0.911 175 N CB -0.591 37.956 38.487 0.101 0.000 0.961 175 N HN 0.443 nan 8.380 nan 0.000 0.446 176 T N -3.561 111.098 114.554 0.174 0.000 3.275 176 T HA 0.144 4.495 4.350 0.000 0.000 0.298 176 T C 0.066 174.935 174.700 0.282 0.000 0.988 176 T CA -0.665 61.602 62.100 0.279 0.000 0.936 176 T CB 0.127 69.093 68.868 0.164 0.000 1.159 176 T HN 0.166 nan 8.240 nan 0.000 0.519 177 E N 2.261 122.638 120.200 0.296 0.000 2.502 177 E HA 0.090 4.440 4.350 0.000 0.000 0.261 177 E C -0.161 176.684 176.600 0.407 0.000 0.974 177 E CA -0.068 56.558 56.400 0.376 0.000 0.936 177 E CB 0.495 30.555 29.700 0.599 0.000 0.926 177 E HN 0.126 nan 8.360 nan 0.000 0.459 178 K N 4.122 124.695 120.400 0.288 0.000 2.109 178 K HA 0.385 4.705 4.320 0.000 0.000 0.243 178 K C -2.336 174.317 176.600 0.090 0.000 1.006 178 K CA -2.184 54.237 56.287 0.223 0.000 0.917 178 K CB 0.308 32.932 32.500 0.208 0.000 1.081 178 K HN 0.414 nan 8.250 nan 0.000 0.468 179 P HA 0.122 nan 4.420 nan 0.000 0.269 179 P C -2.361 174.797 177.300 -0.236 0.000 1.217 179 P CA -0.843 62.172 63.100 -0.142 0.000 0.783 179 P CB -0.259 31.450 31.700 0.015 0.000 0.898 180 P HA 0.078 nan 4.420 nan 0.000 0.268 180 P C -0.430 176.780 177.300 -0.150 0.000 1.208 180 P CA 0.432 63.382 63.100 -0.250 0.000 0.777 180 P CB 0.163 31.756 31.700 -0.180 0.000 0.875 181 I N -1.342 119.128 120.570 -0.165 0.000 2.910 181 I HA 0.546 4.716 4.170 0.000 0.000 0.310 181 I C -0.425 175.636 176.117 -0.093 0.000 1.043 181 I CA -1.197 60.035 61.300 -0.114 0.000 1.053 181 I CB 1.866 39.774 38.000 -0.153 0.000 1.242 181 I HN 0.005 nan 8.210 nan 0.000 0.452 182 N N 3.675 122.346 118.700 -0.049 0.000 2.408 182 N HA 0.271 5.011 4.740 0.000 0.000 0.257 182 N C 1.040 176.522 175.510 -0.047 0.000 1.064 182 N CA -0.325 52.702 53.050 -0.038 0.000 0.952 182 N CB 1.639 40.120 38.487 -0.010 0.000 1.093 182 N HN 0.816 nan 8.380 nan 0.000 0.490 183 I N -0.733 119.793 120.570 -0.073 0.000 2.756 183 I HA -0.136 4.035 4.170 0.000 0.000 0.262 183 I C 1.145 177.246 176.117 -0.026 0.000 1.225 183 I CA 1.109 62.362 61.300 -0.078 0.000 1.472 183 I CB -0.105 37.809 38.000 -0.142 0.000 1.094 183 I HN 0.248 nan 8.210 nan 0.000 0.454 184 D N 1.306 121.700 120.400 -0.010 0.000 2.378 184 D HA -0.176 4.465 4.640 0.000 0.000 0.227 184 D C 1.196 177.505 176.300 0.015 0.000 1.012 184 D CA 0.664 54.669 54.000 0.009 0.000 0.905 184 D CB -0.260 40.546 40.800 0.010 0.000 0.895 184 D HN 0.636 nan 8.370 nan 0.000 0.532 185 E N -0.057 120.152 120.200 0.015 0.000 2.501 185 E HA 0.235 4.585 4.350 0.000 0.000 0.201 185 E C 0.303 176.927 176.600 0.040 0.000 1.016 185 E CA -0.304 56.113 56.400 0.028 0.000 0.920 185 E CB 0.850 30.569 29.700 0.031 0.000 1.023 185 E HN 0.320 nan 8.360 nan 0.000 0.474 186 I N 1.878 122.469 120.570 0.035 0.000 2.471 186 I HA 0.006 4.176 4.170 0.000 0.000 0.286 186 I C 1.446 177.595 176.117 0.053 0.000 1.079 186 I CA 0.193 61.523 61.300 0.049 0.000 1.398 186 I CB 1.041 39.061 38.000 0.033 0.000 1.403 186 I HN -0.017 nan 8.210 nan 0.000 0.530 187 K N 3.849 124.286 120.400 0.061 0.000 2.078 187 K HA 0.060 4.381 4.320 0.000 0.000 0.203 187 K C 0.347 176.981 176.600 0.055 0.000 1.043 187 K CA 1.089 57.408 56.287 0.053 0.000 0.960 187 K CB 0.435 32.964 32.500 0.049 0.000 0.761 187 K HN 0.840 nan 8.250 nan 0.000 0.448 188 T N -1.455 113.138 114.554 0.065 0.000 2.868 188 T HA 0.544 4.894 4.350 0.000 0.000 0.306 188 T C -0.545 174.201 174.700 0.075 0.000 1.224 188 T CA -0.929 61.207 62.100 0.061 0.000 1.012 188 T CB 1.780 70.679 68.868 0.052 0.000 1.221 188 T HN 0.011 nan 8.240 nan 0.000 0.499 189 I N 1.295 121.896 120.570 0.052 0.000 2.447 189 I HA 0.468 4.638 4.170 0.000 0.000 0.287 189 I C -0.476 175.648 176.117 0.011 0.000 1.023 189 I CA -0.751 60.578 61.300 0.049 0.000 1.083 189 I CB 2.120 40.117 38.000 -0.004 0.000 1.245 189 I HN 0.691 nan 8.210 nan 0.000 0.434 190 E N 4.677 124.915 120.200 0.063 0.000 2.222 190 E HA 0.796 5.146 4.350 0.000 0.000 0.267 190 E C -1.001 175.565 176.600 -0.056 0.000 0.884 190 E CA -0.811 55.591 56.400 0.004 0.000 0.764 190 E CB 2.799 32.546 29.700 0.079 0.000 1.169 190 E HN 0.685 nan 8.360 nan 0.000 0.413 191 A N 2.845 125.544 122.820 -0.201 0.000 2.414 191 A HA 0.611 4.931 4.320 0.000 0.000 0.306 191 A C -1.054 176.280 177.584 -0.417 0.000 1.054 191 A CA -0.557 51.293 52.037 -0.311 0.000 0.724 191 A CB 1.579 20.426 19.000 -0.254 0.000 1.267 191 A HN 0.636 nan 8.150 nan 0.000 0.418 192 E N 1.625 121.477 120.200 -0.579 0.000 2.278 192 E HA 0.546 4.896 4.350 0.000 0.000 0.272 192 E C -1.511 174.893 176.600 -0.328 0.000 0.890 192 E CA -0.367 55.779 56.400 -0.424 0.000 0.770 192 E CB 1.621 31.077 29.700 -0.406 0.000 1.212 192 E HN 0.644 nan 8.360 nan 0.000 0.415 193 I N 3.154 123.564 120.570 -0.267 0.000 2.392 193 I HA 0.372 4.542 4.170 0.000 0.000 0.295 193 I C 0.021 176.015 176.117 -0.204 0.000 0.985 193 I CA -0.393 60.759 61.300 -0.246 0.000 1.221 193 I CB 1.525 39.338 38.000 -0.311 0.000 1.366 193 I HN 0.489 nan 8.210 nan 0.000 0.467 194 N N 0.000 118.651 118.700 -0.082 0.000 1.763 194 N HA 0.000 4.740 4.740 0.000 0.000 0.220 194 N CA 0.000 53.103 53.050 0.089 0.000 0.885 194 N CB 0.000 38.549 38.487 0.103 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667