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 2vxs_1_O DATA FIRST_RESID 2 DATA SEQUENCE FMLTQPHSXV SESPGKTVTI ScTRSSLANY YVQWYQQRPG SSPTIVIFAN DATA SEQUENCE NQRPSGVPDR FSGSIDSNSA SLTISGLKTE DEADYYcQTY DPYSVVFGGG DATA SEQUENCE TKLTVLGQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE C 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.799 175.800 -0.002 0.000 0.967 2 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 2 F CB 0.000 38.980 39.000 -0.033 0.000 1.145 3 M N 2.636 122.308 119.600 0.120 0.000 2.658 3 M HA 0.813 5.293 4.480 0.000 0.000 0.295 3 M C -2.286 174.106 176.300 0.154 0.000 1.248 3 M CA -0.927 54.378 55.300 0.008 0.000 0.843 3 M CB 2.793 35.399 32.600 0.009 0.000 1.749 3 M HN 0.726 nan 8.290 nan 0.000 0.464 4 L N 2.044 123.322 121.223 0.091 0.000 2.343 4 L HA 0.532 4.872 4.340 0.000 0.000 0.278 4 L C -0.918 175.998 176.870 0.076 0.000 0.996 4 L CA -0.517 54.391 54.840 0.115 0.000 0.831 4 L CB 2.296 44.420 42.059 0.109 0.000 1.232 4 L HN 0.857 nan 8.230 nan 0.000 0.413 5 T N 2.669 117.263 114.554 0.067 0.000 2.771 5 T HA 0.511 4.861 4.350 0.000 0.000 0.281 5 T C -0.471 174.253 174.700 0.040 0.000 0.982 5 T CA -0.694 61.429 62.100 0.038 0.000 0.978 5 T CB 1.465 70.352 68.868 0.032 0.000 0.930 5 T HN 0.556 nan 8.240 nan 0.000 0.447 6 Q N 2.294 122.100 119.800 0.010 0.000 2.451 6 Q HA 0.674 5.014 4.340 0.000 0.000 0.281 6 Q C -2.912 173.045 176.000 -0.071 0.000 1.099 6 Q CA -2.562 53.257 55.803 0.026 0.000 0.806 6 Q CB 1.196 29.995 28.738 0.101 0.000 1.419 6 Q HN 0.282 nan 8.270 nan 0.000 0.427 7 P HA 0.056 nan 4.420 nan 0.000 0.274 7 P C -0.083 177.159 177.300 -0.096 0.000 1.237 7 P CA -0.166 62.894 63.100 -0.067 0.000 0.793 7 P CB 0.905 32.611 31.700 0.010 0.000 0.977 8 H N -0.377 118.723 119.070 0.051 0.000 2.333 8 H HA 0.006 4.562 4.556 0.000 0.000 0.302 8 H C 1.063 176.420 175.328 0.048 0.000 1.075 8 H CA 1.422 57.497 56.048 0.045 0.000 1.348 8 H CB 0.022 29.809 29.762 0.042 0.000 1.393 8 H HN 0.531 nan 8.280 nan 0.000 0.509 12 S N 3.247 118.963 115.700 0.027 0.000 2.521 12 S HA 0.921 5.391 4.470 0.000 0.000 0.295 12 S C -1.007 173.600 174.600 0.012 0.000 1.098 12 S CA -0.553 57.667 58.200 0.032 0.000 0.999 12 S CB 2.159 65.385 63.200 0.043 0.000 1.034 12 S HN 0.831 nan 8.310 nan 0.000 0.483 13 E N 0.773 120.979 120.200 0.011 0.000 2.416 13 E HA 0.519 4.869 4.350 0.000 0.000 0.280 13 E C -1.236 175.366 176.600 0.002 0.000 1.055 13 E CA -0.539 55.858 56.400 -0.004 0.000 0.825 13 E CB 1.385 31.067 29.700 -0.030 0.000 1.312 13 E HN 0.548 nan 8.360 nan 0.000 0.452 14 S N 1.141 116.839 115.700 -0.004 0.000 2.687 14 S HA 0.786 5.256 4.470 0.000 0.000 0.283 14 S C -2.473 172.119 174.600 -0.014 0.000 1.170 14 S CA -1.538 56.662 58.200 -0.001 0.000 1.008 14 S CB 1.147 64.349 63.200 0.003 0.000 1.026 14 S HN 0.359 nan 8.310 nan 0.000 0.541 15 P HA 0.272 nan 4.420 nan 0.000 0.265 15 P C 1.082 178.366 177.300 -0.027 0.000 1.193 15 P CA 1.197 64.285 63.100 -0.021 0.000 0.765 15 P CB 0.082 31.772 31.700 -0.016 0.000 0.823 16 G N 1.274 110.052 108.800 -0.037 0.000 2.225 16 G HA2 -0.238 3.722 3.960 0.000 0.000 0.254 16 G HA3 -0.238 3.722 3.960 0.000 0.000 0.254 16 G C 0.445 175.316 174.900 -0.049 0.000 0.988 16 G CA 0.007 45.083 45.100 -0.040 0.000 0.625 16 G HN 0.538 nan 8.290 nan 0.000 0.527 17 K N 0.081 120.450 120.400 -0.051 0.000 2.488 17 K HA 0.593 4.913 4.320 0.000 0.000 0.255 17 K C -0.154 176.396 176.600 -0.083 0.000 1.036 17 K CA 0.135 56.388 56.287 -0.057 0.000 0.990 17 K CB 0.399 32.871 32.500 -0.045 0.000 1.304 17 K HN 0.123 nan 8.250 nan 0.000 0.505 18 T N 0.884 115.387 114.554 -0.085 0.000 2.807 18 T HA 0.331 4.681 4.350 0.000 0.000 0.279 18 T C -1.080 173.552 174.700 -0.113 0.000 0.993 18 T CA -0.698 61.334 62.100 -0.113 0.000 0.970 18 T CB 1.460 70.267 68.868 -0.102 0.000 0.950 18 T HN 0.320 nan 8.240 nan 0.000 0.441 19 V N 2.671 122.494 119.914 -0.150 0.000 2.680 19 V HA 0.882 5.002 4.120 0.000 0.000 0.309 19 V C -0.649 175.337 176.094 -0.180 0.000 1.052 19 V CA -0.284 61.931 62.300 -0.142 0.000 0.908 19 V CB 2.172 33.910 31.823 -0.141 0.000 1.001 19 V HN 0.912 nan 8.190 nan 0.000 0.431 20 T N 6.924 121.390 114.554 -0.147 0.000 2.841 20 T HA 0.668 5.018 4.350 0.000 0.000 0.285 20 T C -0.879 173.737 174.700 -0.141 0.000 0.991 20 T CA -0.375 61.625 62.100 -0.166 0.000 0.966 20 T CB 0.681 69.474 68.868 -0.126 0.000 0.962 20 T HN 0.629 nan 8.240 nan 0.000 0.438 21 I N 4.705 125.154 120.570 -0.202 0.000 2.354 21 I HA 0.417 4.587 4.170 0.000 0.000 0.292 21 I C 0.547 176.659 176.117 -0.008 0.000 0.989 21 I CA -0.587 60.645 61.300 -0.113 0.000 1.188 21 I CB 1.918 39.823 38.000 -0.158 0.000 1.342 21 I HN 0.703 nan 8.210 nan 0.000 0.457 22 S N 4.732 120.501 115.700 0.116 0.000 2.593 22 S HA 0.663 5.133 4.470 0.000 0.000 0.297 22 S C -0.699 174.073 174.600 0.288 0.000 1.112 22 S CA -0.746 57.567 58.200 0.189 0.000 1.043 22 S CB 1.953 65.211 63.200 0.097 0.000 1.054 22 S HN 0.737 nan 8.310 nan 0.000 0.516 23 c N 2.678 121.448 118.600 0.282 0.000 2.442 23 c HA 0.704 5.274 4.570 0.000 0.000 0.335 23 c C -0.397 173.760 174.090 0.111 0.000 1.134 23 c CA -0.057 56.382 56.329 0.184 0.000 1.344 23 c CB -0.029 42.541 42.510 0.100 0.000 1.956 23 c HN 0.981 nan 8.230 nan 0.000 0.438 24 T N 5.381 119.986 114.554 0.084 0.000 2.779 24 T HA 0.441 4.792 4.350 0.000 0.000 0.280 24 T C -0.319 174.425 174.700 0.073 0.000 0.987 24 T CA -0.250 61.891 62.100 0.069 0.000 0.966 24 T CB 0.869 69.773 68.868 0.059 0.000 0.933 24 T HN 0.761 nan 8.240 nan 0.000 0.442 25 R N 2.209 122.745 120.500 0.060 0.000 2.265 25 R HA 0.298 4.638 4.340 0.000 0.000 0.319 25 R C 1.163 177.507 176.300 0.074 0.000 1.006 25 R CA -0.332 55.815 56.100 0.078 0.000 0.880 25 R CB 0.477 30.767 30.300 -0.017 0.000 1.077 25 R HN 0.710 nan 8.270 nan 0.000 0.454 26 S N 1.795 117.572 115.700 0.129 0.000 2.786 26 S HA 0.025 4.495 4.470 0.000 0.000 0.223 26 S C 0.258 174.908 174.600 0.085 0.000 0.956 26 S CA -0.367 57.893 58.200 0.100 0.000 0.961 26 S CB 0.222 63.487 63.200 0.109 0.000 0.784 26 S HN 0.377 nan 8.310 nan 0.000 0.519 27 S N 1.593 117.273 115.700 -0.033 0.000 2.448 27 S HA 0.344 4.814 4.470 0.000 0.000 0.279 27 S C 0.924 175.473 174.600 -0.085 0.000 1.195 27 S CA -0.673 57.483 58.200 -0.073 0.000 1.051 27 S CB 0.788 63.922 63.200 -0.110 0.000 0.948 27 S HN 0.565 nan 8.310 nan 0.000 0.493 28 L N 5.783 126.950 121.223 -0.093 0.000 2.013 28 L HA -0.149 4.191 4.340 0.000 0.000 0.212 28 L C 2.203 178.999 176.870 -0.124 0.000 1.073 28 L CA 2.375 57.160 54.840 -0.092 0.000 0.753 28 L CB -0.490 41.534 42.059 -0.058 0.000 0.890 28 L HN 0.752 nan 8.230 nan 0.000 0.432 29 A N -1.126 121.608 122.820 -0.143 0.000 2.239 29 A HA -0.077 4.243 4.320 0.000 0.000 0.209 29 A C 1.657 179.056 177.584 -0.309 0.000 1.171 29 A CA 1.099 53.032 52.037 -0.174 0.000 0.768 29 A CB -0.697 18.229 19.000 -0.124 0.000 0.790 29 A HN 0.607 nan 8.150 nan 0.000 0.478 30 N N -1.196 117.217 118.700 -0.479 0.000 2.373 30 N HA 0.126 4.866 4.740 0.000 0.000 0.181 30 N C -0.992 173.816 175.510 -1.169 0.000 1.082 30 N CA 0.580 53.118 53.050 -0.853 0.000 0.885 30 N CB 0.145 37.960 38.487 -1.121 0.000 0.977 30 N HN 0.583 nan 8.380 nan 0.000 0.462 31 Y N -0.756 119.287 120.300 -0.429 0.000 2.421 31 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 31 Y C -0.482 175.154 175.900 -0.440 0.000 0.996 31 Y CA -1.276 56.413 58.100 -0.686 0.000 1.046 31 Y CB 0.473 38.200 38.460 -1.223 0.000 1.226 31 Y HN -0.148 nan 8.280 nan 0.000 0.445 32 Y N 1.469 121.796 120.300 0.044 0.000 2.683 32 Y HA 0.216 4.766 4.550 0.000 0.000 0.340 32 Y C 0.280 176.243 175.900 0.106 0.000 1.245 32 Y CA -0.386 57.802 58.100 0.146 0.000 1.485 32 Y CB 0.357 38.984 38.460 0.278 0.000 1.328 32 Y HN 0.289 nan 8.280 nan 0.000 0.603 33 V N 4.374 124.443 119.914 0.258 0.000 2.398 33 V HA 0.320 4.440 4.120 0.000 0.000 0.286 33 V C -0.447 175.647 176.094 -0.001 0.000 1.026 33 V CA -0.962 61.373 62.300 0.060 0.000 0.868 33 V CB 1.393 33.213 31.823 -0.005 0.000 0.982 33 V HN 0.589 nan 8.190 nan 0.000 0.443 34 Q N 2.856 122.581 119.800 -0.126 0.000 2.235 34 Q HA 0.566 4.906 4.340 0.000 0.000 0.256 34 Q C -1.330 174.353 176.000 -0.528 0.000 0.951 34 Q CA -0.093 55.579 55.803 -0.218 0.000 0.890 34 Q CB 1.889 30.511 28.738 -0.193 0.000 1.279 34 Q HN 0.691 nan 8.270 nan 0.000 0.444 35 W N 1.759 122.888 121.300 -0.285 0.000 2.656 35 W HA 0.545 5.205 4.660 0.000 0.000 0.327 35 W C -1.049 175.257 176.519 -0.355 0.000 1.041 35 W CA -0.435 56.815 57.345 -0.158 0.000 1.229 35 W CB 1.081 30.566 29.460 0.042 0.000 1.397 35 W HN 0.516 nan 8.180 nan 0.000 0.479 36 Y N 1.322 121.936 120.300 0.523 0.000 2.446 36 Y HA 0.391 4.941 4.550 0.000 0.000 0.345 36 Y C 0.109 176.217 175.900 0.346 0.000 0.984 36 Y CA -1.321 57.002 58.100 0.372 0.000 1.058 36 Y CB 1.951 40.595 38.460 0.307 0.000 1.220 36 Y HN 0.299 nan 8.280 nan 0.000 0.455 37 Q N 2.697 122.668 119.800 0.284 0.000 2.274 37 Q HA 0.403 4.743 4.340 0.000 0.000 0.260 37 Q C -1.441 174.565 176.000 0.009 0.000 0.974 37 Q CA -0.887 54.876 55.803 -0.066 0.000 0.876 37 Q CB 1.855 30.499 28.738 -0.155 0.000 1.297 37 Q HN 0.809 nan 8.270 nan 0.000 0.446 38 Q N 3.572 123.341 119.800 -0.053 0.000 2.275 38 Q HA 0.362 4.702 4.340 0.000 0.000 0.266 38 Q C -1.464 174.518 176.000 -0.030 0.000 1.002 38 Q CA -0.588 55.221 55.803 0.011 0.000 0.761 38 Q CB 1.353 30.154 28.738 0.106 0.000 1.255 38 Q HN 0.614 nan 8.270 nan 0.000 0.446 39 R N 3.957 124.438 120.500 -0.032 0.000 2.404 39 R HA 0.436 4.776 4.340 0.000 0.000 0.291 39 R C -2.301 173.991 176.300 -0.014 0.000 1.025 39 R CA -2.033 54.050 56.100 -0.028 0.000 0.991 39 R CB 0.461 30.744 30.300 -0.028 0.000 1.053 39 R HN 0.485 nan 8.270 nan 0.000 0.479 40 P HA -0.165 nan 4.420 nan 0.000 0.255 40 P C 0.605 177.898 177.300 -0.012 0.000 1.151 40 P CA 1.307 64.403 63.100 -0.007 0.000 0.767 40 P CB 0.096 31.783 31.700 -0.022 0.000 0.736 41 G N 2.109 110.904 108.800 -0.008 0.000 2.157 41 G HA2 -0.190 3.770 3.960 0.000 0.000 0.248 41 G HA3 -0.190 3.770 3.960 0.000 0.000 0.248 41 G C 0.039 174.926 174.900 -0.021 0.000 0.979 41 G CA 0.075 45.167 45.100 -0.014 0.000 0.650 41 G HN 0.645 nan 8.290 nan 0.000 0.529 42 S N -0.263 115.423 115.700 -0.024 0.000 2.568 42 S HA 0.759 5.229 4.470 0.000 0.000 0.293 42 S C 0.340 174.915 174.600 -0.041 0.000 1.089 42 S CA -0.163 58.019 58.200 -0.029 0.000 0.945 42 S CB 1.902 65.088 63.200 -0.024 0.000 1.077 42 S HN 0.631 nan 8.310 nan 0.000 0.485 43 S N 3.034 118.706 115.700 -0.047 0.000 2.559 43 S HA 0.127 4.597 4.470 0.000 0.000 0.282 43 S C -2.214 172.353 174.600 -0.055 0.000 1.336 43 S CA -0.374 57.787 58.200 -0.064 0.000 1.037 43 S CB -0.467 62.699 63.200 -0.056 0.000 0.853 43 S HN 0.448 nan 8.310 nan 0.000 0.523 44 P HA 0.221 nan 4.420 nan 0.000 0.269 44 P C -0.445 176.878 177.300 0.039 0.000 1.209 44 P CA -0.018 63.062 63.100 -0.034 0.000 0.776 44 P CB 0.512 32.114 31.700 -0.164 0.000 0.876 45 T N 2.703 117.329 114.554 0.121 0.000 2.885 45 T HA 0.417 4.767 4.350 0.000 0.000 0.285 45 T C -0.288 174.561 174.700 0.247 0.000 1.019 45 T CA -0.545 61.629 62.100 0.123 0.000 1.010 45 T CB 0.539 69.434 68.868 0.045 0.000 1.022 45 T HN 0.244 nan 8.240 nan 0.000 0.466 46 I N 4.604 125.299 120.570 0.208 0.000 2.441 46 I HA 0.271 4.441 4.170 0.000 0.000 0.287 46 I C 0.409 176.578 176.117 0.087 0.000 1.049 46 I CA 0.249 61.663 61.300 0.190 0.000 1.381 46 I CB 1.197 39.296 38.000 0.165 0.000 1.409 46 I HN 0.443 nan 8.210 nan 0.000 0.523 47 V N 8.234 128.194 119.914 0.077 0.000 2.690 47 V HA 0.257 4.377 4.120 0.000 0.000 0.240 47 V C 0.616 176.765 176.094 0.093 0.000 1.078 47 V CA 0.555 62.867 62.300 0.021 0.000 1.102 47 V CB 0.658 32.529 31.823 0.080 0.000 0.800 47 V HN 0.543 nan 8.190 nan 0.000 0.479 48 I N 0.607 121.279 120.570 0.170 0.000 2.656 48 I HA 0.401 4.571 4.170 0.000 0.000 0.292 48 I C -1.284 174.963 176.117 0.216 0.000 1.144 48 I CA -0.391 61.023 61.300 0.190 0.000 1.038 48 I CB 2.116 40.267 38.000 0.251 0.000 1.244 48 I HN 0.283 nan 8.210 nan 0.000 0.420 49 F N 2.878 122.830 119.950 0.002 0.000 2.588 49 F HA 0.843 5.370 4.527 0.000 0.000 0.314 49 F C 0.645 176.383 175.800 -0.103 0.000 1.069 49 F CA -0.984 56.985 58.000 -0.052 0.000 0.931 49 F CB 1.725 40.688 39.000 -0.063 0.000 1.260 49 F HN 0.647 nan 8.300 nan 0.000 0.465 50 A N 3.180 125.956 122.820 -0.074 0.000 2.560 50 A HA -0.227 4.093 4.320 0.000 0.000 0.299 50 A C 0.828 178.254 177.584 -0.263 0.000 1.484 50 A CA 1.238 52.958 52.037 -0.529 0.000 0.749 50 A CB -2.395 15.942 19.000 -1.105 0.000 1.072 50 A HN 1.326 nan 8.150 nan 0.000 0.426 51 N N -1.490 117.240 118.700 0.049 0.000 2.629 51 N HA -0.246 4.494 4.740 0.000 0.000 0.220 51 N C 0.536 176.082 175.510 0.060 0.000 0.198 51 N CA 2.270 55.396 53.050 0.127 0.000 4.104 51 N CB -1.241 37.352 38.487 0.178 0.000 0.889 51 N HN 1.065 nan 8.380 nan 0.000 0.227 52 N N 0.642 119.302 118.700 -0.066 0.000 2.159 52 N HA 0.042 4.782 4.740 0.000 0.000 0.217 52 N C -0.592 174.806 175.510 -0.186 0.000 1.223 52 N CA 0.024 53.025 53.050 -0.081 0.000 0.896 52 N CB 0.706 39.157 38.487 -0.060 0.000 1.064 52 N HN 0.354 nan 8.380 nan 0.000 0.518 53 Q N 1.546 121.105 119.800 -0.403 0.000 2.296 53 Q HA 0.187 4.527 4.340 0.000 0.000 0.262 53 Q C -0.114 175.620 176.000 -0.442 0.000 0.981 53 Q CA 0.272 55.691 55.803 -0.641 0.000 0.905 53 Q CB 1.710 29.554 28.738 -1.489 0.000 1.186 53 Q HN 0.148 nan 8.270 nan 0.000 0.399 54 R N 4.123 124.511 120.500 -0.186 0.000 2.265 54 R HA 0.365 4.705 4.340 0.000 0.000 0.328 54 R C -2.152 174.207 176.300 0.098 0.000 0.969 54 R CA -1.644 54.453 56.100 -0.005 0.000 0.832 54 R CB 0.951 31.258 30.300 0.012 0.000 1.139 54 R HN 0.397 nan 8.270 nan 0.000 0.457 55 P HA 0.002 nan 4.420 nan 0.000 0.272 55 P C -0.421 176.939 177.300 0.100 0.000 1.223 55 P CA -0.216 63.012 63.100 0.213 0.000 0.784 55 P CB 0.921 32.730 31.700 0.182 0.000 0.923 56 S N 0.390 116.139 115.700 0.081 0.000 2.558 56 S HA 0.295 4.765 4.470 0.000 0.000 0.293 56 S C 1.518 176.139 174.600 0.035 0.000 1.292 56 S CA 1.407 59.636 58.200 0.049 0.000 1.063 56 S CB -0.859 62.365 63.200 0.040 0.000 0.831 56 S HN 0.892 nan 8.310 nan 0.000 0.499 57 G N 2.566 111.383 108.800 0.027 0.000 2.234 57 G HA2 -0.220 3.740 3.960 0.000 0.000 0.235 57 G HA3 -0.220 3.740 3.960 0.000 0.000 0.235 57 G C 0.014 174.918 174.900 0.008 0.000 0.997 57 G CA -0.007 45.103 45.100 0.017 0.000 0.623 57 G HN 0.871 nan 8.290 nan 0.000 0.514 58 V N 3.245 123.162 119.914 0.005 0.000 2.432 58 V HA 0.496 4.616 4.120 0.000 0.000 0.275 58 V C -1.510 174.612 176.094 0.047 0.000 1.043 58 V CA -1.406 60.877 62.300 -0.028 0.000 0.925 58 V CB 1.384 33.160 31.823 -0.078 0.000 0.985 58 V HN 0.172 nan 8.190 nan 0.000 0.466 59 P HA 0.093 nan 4.420 nan 0.000 0.269 59 P C 0.321 177.746 177.300 0.209 0.000 1.209 59 P CA -0.203 63.001 63.100 0.173 0.000 0.776 59 P CB 0.462 32.307 31.700 0.242 0.000 0.876 60 D N 2.626 123.097 120.400 0.119 0.000 2.378 60 D HA -0.114 4.526 4.640 0.000 0.000 0.227 60 D C 1.160 177.493 176.300 0.056 0.000 1.012 60 D CA 0.576 54.626 54.000 0.083 0.000 0.905 60 D CB -0.260 40.564 40.800 0.040 0.000 0.895 60 D HN 0.293 nan 8.370 nan 0.000 0.532 61 R N -0.554 119.979 120.500 0.055 0.000 2.127 61 R HA -0.012 4.328 4.340 0.000 0.000 0.238 61 R C 0.275 176.462 176.300 -0.187 0.000 1.134 61 R CA 0.583 56.636 56.100 -0.080 0.000 0.975 61 R CB -0.283 29.935 30.300 -0.137 0.000 0.865 61 R HN 0.146 nan 8.270 nan 0.000 0.447 62 F N 0.628 120.544 119.950 -0.057 0.000 2.438 62 F HA 0.178 4.705 4.527 0.000 0.000 0.356 62 F C 0.567 176.309 175.800 -0.097 0.000 1.099 62 F CA -0.152 57.796 58.000 -0.088 0.000 1.185 62 F CB 1.276 40.249 39.000 -0.045 0.000 1.115 62 F HN -0.086 nan 8.300 nan 0.000 0.526 63 S N 1.663 117.355 115.700 -0.014 0.000 2.550 63 S HA 0.889 5.359 4.470 0.000 0.000 0.270 63 S C -0.772 173.756 174.600 -0.120 0.000 1.145 63 S CA -0.804 57.368 58.200 -0.047 0.000 0.852 63 S CB 1.645 64.812 63.200 -0.054 0.000 1.119 63 S HN 0.907 nan 8.310 nan 0.000 0.465 64 G N 0.426 109.183 108.800 -0.070 0.000 2.482 64 G HA2 0.748 4.708 3.960 0.000 0.000 0.317 64 G HA3 0.748 4.708 3.960 0.000 0.000 0.317 64 G C -0.630 174.281 174.900 0.018 0.000 1.241 64 G CA -0.404 44.669 45.100 -0.045 0.000 0.967 64 G HN 1.601 nan 8.290 nan 0.000 0.482 65 S N -0.442 115.291 115.700 0.055 0.000 2.651 65 S HA 0.814 5.284 4.470 0.000 0.000 0.279 65 S C -0.668 173.995 174.600 0.105 0.000 1.148 65 S CA -0.803 57.432 58.200 0.058 0.000 0.837 65 S CB 1.583 64.793 63.200 0.017 0.000 1.138 65 S HN 1.411 nan 8.310 nan 0.000 0.478 66 I N -1.072 119.545 120.570 0.077 0.000 2.828 66 I HA 0.825 4.995 4.170 0.000 0.000 0.302 66 I C -0.697 175.446 176.117 0.043 0.000 1.101 66 I CA -0.626 60.720 61.300 0.076 0.000 1.031 66 I CB 2.026 40.067 38.000 0.069 0.000 1.231 66 I HN 0.711 nan 8.210 nan 0.000 0.427 67 D N 1.998 122.421 120.400 0.038 0.000 2.947 67 D HA 0.321 4.961 4.640 0.000 0.000 0.211 67 D C 0.908 177.213 176.300 0.008 0.000 1.326 67 D CA 1.321 55.333 54.000 0.020 0.000 1.095 67 D CB 1.125 41.939 40.800 0.023 0.000 1.206 67 D HN 1.046 nan 8.370 nan 0.000 0.619 68 S N -0.031 115.671 115.700 0.003 0.000 3.017 68 S HA -0.409 4.061 4.470 0.000 0.000 0.283 68 S C 0.613 175.220 174.600 0.012 0.000 1.304 68 S CA 1.938 60.144 58.200 0.010 0.000 1.224 68 S CB -2.407 60.803 63.200 0.016 0.000 1.480 68 S HN 0.810 nan 8.310 nan 0.000 0.698 69 N N 0.562 119.265 118.700 0.004 0.000 2.708 69 N HA -0.258 4.482 4.740 0.000 0.000 0.249 69 N C -0.119 175.401 175.510 0.015 0.000 1.097 69 N CA 0.991 54.040 53.050 -0.002 0.000 0.710 69 N CB -1.303 37.180 38.487 -0.007 0.000 1.032 69 N HN 1.363 nan 8.380 nan 0.000 0.551 70 S N -1.184 114.535 115.700 0.032 0.000 2.671 70 S HA 0.915 5.385 4.470 0.000 0.000 0.299 70 S C -0.485 174.168 174.600 0.087 0.000 1.116 70 S CA -0.187 58.050 58.200 0.061 0.000 0.912 70 S CB 2.803 66.044 63.200 0.068 0.000 1.130 70 S HN 0.449 nan 8.310 nan 0.000 0.501 71 A N 0.805 123.715 122.820 0.150 0.000 2.435 71 A HA 0.891 5.211 4.320 0.000 0.000 0.304 71 A C -0.251 177.549 177.584 0.361 0.000 1.064 71 A CA -0.511 51.669 52.037 0.239 0.000 0.727 71 A CB 1.568 20.721 19.000 0.255 0.000 1.284 71 A HN 1.816 nan 8.150 nan 0.000 0.415 72 S N 0.876 116.751 115.700 0.290 0.000 2.548 72 S HA 0.722 5.192 4.470 0.000 0.000 0.286 72 S C -1.177 173.303 174.600 -0.200 0.000 1.098 72 S CA -0.584 57.691 58.200 0.125 0.000 0.930 72 S CB 1.446 64.655 63.200 0.016 0.000 1.070 72 S HN 1.693 nan 8.310 nan 0.000 0.480 73 L N 2.427 123.227 121.223 -0.706 0.000 2.305 73 L HA 0.694 5.034 4.340 0.000 0.000 0.284 73 L C -0.578 175.963 176.870 -0.548 0.000 1.013 73 L CA 0.225 54.475 54.840 -0.983 0.000 0.819 73 L CB 1.652 42.609 42.059 -1.836 0.000 1.227 73 L HN 0.871 nan 8.230 nan 0.000 0.417 74 T N 6.554 120.877 114.554 -0.385 0.000 2.794 74 T HA 0.603 4.953 4.350 0.000 0.000 0.280 74 T C -0.113 174.367 174.700 -0.366 0.000 0.987 74 T CA -0.094 61.821 62.100 -0.308 0.000 0.993 74 T CB 0.782 69.525 68.868 -0.208 0.000 0.939 74 T HN 0.447 nan 8.240 nan 0.000 0.449 75 I N 3.350 123.673 120.570 -0.413 0.000 2.382 75 I HA 0.366 4.536 4.170 0.000 0.000 0.286 75 I C 0.548 176.450 176.117 -0.358 0.000 1.002 75 I CA -0.701 60.271 61.300 -0.548 0.000 1.135 75 I CB 1.471 39.070 38.000 -0.669 0.000 1.288 75 I HN 0.642 nan 8.210 nan 0.000 0.448 76 S N 3.299 118.812 115.700 -0.311 0.000 2.718 76 S HA 0.719 5.189 4.470 0.000 0.000 0.300 76 S C 0.804 175.294 174.600 -0.183 0.000 1.117 76 S CA -0.168 57.913 58.200 -0.199 0.000 1.002 76 S CB 1.679 64.792 63.200 -0.146 0.000 1.092 76 S HN 1.118 nan 8.310 nan 0.000 0.542 77 G N 0.543 109.270 108.800 -0.122 0.000 2.366 77 G HA2 -0.216 3.744 3.960 0.000 0.000 0.299 77 G HA3 -0.216 3.744 3.960 0.000 0.000 0.299 77 G C -0.066 174.775 174.900 -0.099 0.000 1.020 77 G CA 0.128 45.173 45.100 -0.091 0.000 1.026 77 G HN 0.859 nan 8.290 nan 0.000 0.512 78 L N -0.764 120.392 121.223 -0.111 0.000 2.615 78 L HA 0.096 4.436 4.340 0.000 0.000 0.284 78 L C 0.861 177.698 176.870 -0.053 0.000 1.237 78 L CA 1.140 55.918 54.840 -0.103 0.000 0.905 78 L CB 0.253 42.260 42.059 -0.086 0.000 1.149 78 L HN 0.359 nan 8.230 nan 0.000 0.499 79 K N 2.247 122.629 120.400 -0.030 0.000 2.375 79 K HA 0.240 4.560 4.320 0.000 0.000 0.249 79 K C 0.777 177.390 176.600 0.022 0.000 0.942 79 K CA -0.766 55.523 56.287 0.003 0.000 0.806 79 K CB 2.003 34.518 32.500 0.024 0.000 1.227 79 K HN 0.484 nan 8.250 nan 0.000 0.430 80 T N 1.686 116.246 114.554 0.010 0.000 2.680 80 T HA -0.174 4.176 4.350 0.000 0.000 0.268 80 T C 1.199 175.917 174.700 0.031 0.000 1.033 80 T CA 1.732 63.836 62.100 0.007 0.000 1.152 80 T CB -0.105 68.749 68.868 -0.024 0.000 0.859 80 T HN 0.590 nan 8.240 nan 0.000 0.452 81 E N 1.218 121.444 120.200 0.043 0.000 2.478 81 E HA -0.073 4.277 4.350 0.000 0.000 0.198 81 E C 1.073 177.746 176.600 0.121 0.000 1.046 81 E CA 0.590 57.027 56.400 0.063 0.000 0.870 81 E CB -0.287 29.448 29.700 0.059 0.000 0.818 81 E HN 0.512 nan 8.360 nan 0.000 0.527 82 D N 1.411 121.901 120.400 0.151 0.000 2.347 82 D HA -0.008 4.632 4.640 0.000 0.000 0.213 82 D C 0.132 176.603 176.300 0.285 0.000 0.985 82 D CA 0.186 54.344 54.000 0.264 0.000 0.879 82 D CB 0.006 40.924 40.800 0.197 0.000 0.919 82 D HN 0.292 nan 8.370 nan 0.000 0.526 83 E N 0.660 120.965 120.200 0.175 0.000 2.480 83 E HA 0.290 4.640 4.350 0.000 0.000 0.258 83 E C -0.119 176.563 176.600 0.137 0.000 0.984 83 E CA 0.181 56.679 56.400 0.164 0.000 0.930 83 E CB 0.624 30.386 29.700 0.103 0.000 0.936 83 E HN 0.133 nan 8.360 nan 0.000 0.466 84 A N 3.928 126.839 122.820 0.152 0.000 2.402 84 A HA 0.217 4.537 4.320 0.000 0.000 0.295 84 A C -1.705 175.870 177.584 -0.016 0.000 1.001 84 A CA -0.979 51.055 52.037 -0.006 0.000 0.592 84 A CB 0.854 19.739 19.000 -0.192 0.000 1.404 84 A HN 0.492 nan 8.150 nan 0.000 0.493 85 D N 0.208 120.547 120.400 -0.101 0.000 2.210 85 D HA 0.607 5.248 4.640 0.000 0.000 0.249 85 D C -1.300 174.867 176.300 -0.222 0.000 1.062 85 D CA 0.936 54.898 54.000 -0.062 0.000 0.891 85 D CB 0.713 41.526 40.800 0.021 0.000 1.186 85 D HN 0.351 nan 8.370 nan 0.000 0.432 86 Y N 0.854 121.167 120.300 0.022 0.000 2.425 86 Y HA 0.388 4.938 4.550 0.000 0.000 0.344 86 Y C -0.663 175.285 175.900 0.080 0.000 0.969 86 Y CA -0.932 57.288 58.100 0.200 0.000 1.052 86 Y CB 1.389 40.008 38.460 0.266 0.000 1.215 86 Y HN 0.221 nan 8.280 nan 0.000 0.451 87 Y N 1.646 122.270 120.300 0.539 0.000 2.391 87 Y HA 0.522 5.072 4.550 0.000 0.000 0.341 87 Y C 0.199 176.288 175.900 0.315 0.000 0.965 87 Y CA -1.529 56.833 58.100 0.437 0.000 1.067 87 Y CB 1.233 39.964 38.460 0.452 0.000 1.199 87 Y HN 0.780 nan 8.280 nan 0.000 0.450 88 c N 1.987 120.612 118.600 0.042 0.000 2.422 88 c HA 0.807 5.377 4.570 0.000 0.000 0.364 88 c C -0.369 173.625 174.090 -0.160 0.000 1.251 88 c CA -0.494 55.467 56.329 -0.613 0.000 2.441 88 c CB 1.304 43.078 42.510 -1.226 0.000 2.393 88 c HN 0.859 nan 8.230 nan 0.000 0.606 89 Q N 0.560 120.189 119.800 -0.285 0.000 2.386 89 Q HA 0.596 4.936 4.340 0.000 0.000 0.274 89 Q C -1.099 174.817 176.000 -0.141 0.000 1.011 89 Q CA 0.170 55.816 55.803 -0.261 0.000 0.867 89 Q CB 2.455 30.956 28.738 -0.395 0.000 1.409 89 Q HN 1.092 nan 8.270 nan 0.000 0.395 90 T N 1.301 115.829 114.554 -0.043 0.000 2.637 90 T HA 0.763 5.113 4.350 0.000 0.000 0.303 90 T C -1.928 172.927 174.700 0.258 0.000 1.288 90 T CA 0.127 62.291 62.100 0.106 0.000 1.040 90 T CB 0.822 69.671 68.868 -0.033 0.000 1.644 90 T HN 0.589 nan 8.240 nan 0.000 0.480 91 Y N -0.194 120.147 120.300 0.067 0.000 2.853 91 Y HA 0.781 5.331 4.550 0.000 0.000 0.326 91 Y C -1.423 174.222 175.900 -0.426 0.000 1.384 91 Y CA -0.967 57.146 58.100 0.021 0.000 1.077 91 Y CB 0.306 38.754 38.460 -0.020 0.000 1.395 91 Y HN 0.804 nan 8.280 nan 0.000 0.451 92 D N -1.532 118.760 120.400 -0.181 0.000 2.798 92 D HA 0.461 5.101 4.640 0.000 0.000 0.308 92 D C -2.618 173.696 176.300 0.024 0.000 1.187 92 D CA -2.242 51.369 54.000 -0.649 0.000 1.033 92 D CB 0.931 41.483 40.800 -0.414 0.000 1.445 92 D HN 0.263 nan 8.370 nan 0.000 0.550 93 P HA -0.007 nan 4.420 nan 0.000 0.226 93 P C 0.097 177.529 177.300 0.221 0.000 1.146 93 P CA 1.151 64.387 63.100 0.227 0.000 0.773 93 P CB -0.007 31.819 31.700 0.209 0.000 0.772 94 Y N -1.659 118.686 120.300 0.075 0.000 3.011 94 Y HA 0.318 4.868 4.550 0.000 0.000 0.231 94 Y C 0.752 176.685 175.900 0.055 0.000 0.983 94 Y CA 0.059 58.192 58.100 0.056 0.000 1.429 94 Y CB 0.190 38.676 38.460 0.043 0.000 1.491 94 Y HN -0.385 nan 8.280 nan 0.000 0.444 95 S N 1.080 116.910 115.700 0.216 0.000 2.576 95 S HA 0.448 4.918 4.470 0.000 0.000 0.276 95 S C -0.732 173.916 174.600 0.079 0.000 1.339 95 S CA -0.473 57.788 58.200 0.100 0.000 1.039 95 S CB 1.372 64.648 63.200 0.127 0.000 0.902 95 S HN 0.107 nan 8.310 nan 0.000 0.516 96 V N 3.114 123.030 119.914 0.003 0.000 2.555 96 V HA 0.604 4.724 4.120 0.000 0.000 0.302 96 V C -0.421 175.633 176.094 -0.066 0.000 1.038 96 V CA -0.578 61.732 62.300 0.017 0.000 0.887 96 V CB 1.808 33.613 31.823 -0.029 0.000 0.991 96 V HN 0.637 nan 8.190 nan 0.000 0.434 97 V N 4.164 124.006 119.914 -0.119 0.000 2.709 97 V HA 0.544 4.664 4.120 0.000 0.000 0.308 97 V C -0.939 175.032 176.094 -0.205 0.000 1.062 97 V CA -0.592 61.597 62.300 -0.185 0.000 0.901 97 V CB 1.982 33.501 31.823 -0.506 0.000 1.003 97 V HN 0.662 nan 8.190 nan 0.000 0.425 98 F N 1.694 121.637 119.950 -0.012 0.000 2.397 98 F HA 0.718 5.245 4.527 0.000 0.000 0.331 98 F C 1.177 177.023 175.800 0.078 0.000 1.090 98 F CA -0.046 57.988 58.000 0.056 0.000 1.065 98 F CB 1.358 40.379 39.000 0.036 0.000 1.184 98 F HN 0.613 nan 8.300 nan 0.000 0.499 99 G N 0.306 109.282 108.800 0.293 0.000 2.634 99 G HA2 0.366 4.326 3.960 0.000 0.000 0.255 99 G HA3 0.366 4.326 3.960 0.000 0.000 0.255 99 G C 0.947 176.034 174.900 0.311 0.000 1.205 99 G CA -0.266 44.967 45.100 0.223 0.000 0.884 99 G HN 0.926 nan 8.290 nan 0.000 0.549 100 G N -1.395 107.514 108.800 0.181 0.000 2.813 100 G HA2 0.482 4.442 3.960 0.000 0.000 0.209 100 G HA3 0.482 4.442 3.960 0.000 0.000 0.209 100 G C 0.938 175.904 174.900 0.110 0.000 1.150 100 G CA 0.880 46.088 45.100 0.181 0.000 0.785 100 G HN 1.955 nan 8.290 nan 0.000 0.535 101 G N -1.330 107.433 108.800 -0.061 0.000 2.895 101 G HA2 0.093 4.053 3.960 0.000 0.000 0.686 101 G HA3 0.093 4.053 3.960 0.000 0.000 0.686 101 G C -0.500 174.297 174.900 -0.170 0.000 1.108 101 G CA -0.402 44.398 45.100 -0.500 0.000 0.761 101 G HN 0.495 nan 8.290 nan 0.000 0.611 102 T N 2.352 116.854 114.554 -0.087 0.000 2.797 102 T HA 0.541 4.891 4.350 0.000 0.000 0.279 102 T C 0.458 175.221 174.700 0.106 0.000 0.991 102 T CA -0.522 61.611 62.100 0.056 0.000 0.979 102 T CB 1.677 70.615 68.868 0.117 0.000 0.943 102 T HN 0.697 nan 8.240 nan 0.000 0.444 103 K N 3.075 123.547 120.400 0.120 0.000 2.276 103 K HA 0.377 4.697 4.320 0.000 0.000 0.285 103 K C -0.679 176.022 176.600 0.168 0.000 1.062 103 K CA -0.741 55.632 56.287 0.144 0.000 0.918 103 K CB 0.325 32.900 32.500 0.125 0.000 1.055 103 K HN 0.329 nan 8.250 nan 0.000 0.477 104 L N 4.860 126.222 121.223 0.230 0.000 2.261 104 L HA 0.281 4.621 4.340 0.000 0.000 0.289 104 L C -0.950 176.018 176.870 0.162 0.000 1.059 104 L CA 0.445 55.402 54.840 0.195 0.000 0.816 104 L CB 1.110 43.331 42.059 0.270 0.000 1.191 104 L HN 0.566 nan 8.230 nan 0.000 0.431 105 T N 4.730 119.359 114.554 0.124 0.000 2.767 105 T HA 0.446 4.796 4.350 0.000 0.000 0.284 105 T C -0.300 174.461 174.700 0.102 0.000 0.973 105 T CA -0.359 61.819 62.100 0.131 0.000 0.996 105 T CB 1.246 70.192 68.868 0.130 0.000 0.927 105 T HN 0.321 nan 8.240 nan 0.000 0.456 106 V N 5.842 125.820 119.914 0.106 0.000 2.348 106 V HA 0.309 4.429 4.120 0.000 0.000 0.270 106 V C 0.462 176.607 176.094 0.084 0.000 1.037 106 V CA -0.650 61.691 62.300 0.069 0.000 0.872 106 V CB 0.404 32.253 31.823 0.043 0.000 1.002 106 V HN 0.736 nan 8.190 nan 0.000 0.464 107 L N 3.485 124.749 121.223 0.068 0.000 2.479 107 L HA 0.546 4.886 4.340 0.000 0.000 0.248 107 L C 1.339 178.245 176.870 0.061 0.000 1.205 107 L CA 0.264 55.153 54.840 0.081 0.000 0.817 107 L CB 0.233 42.328 42.059 0.060 0.000 1.162 107 L HN 0.869 nan 8.230 nan 0.000 0.486 108 G N 1.147 109.991 108.800 0.072 0.000 2.359 108 G HA2 -0.265 3.695 3.960 0.000 0.000 0.298 108 G HA3 -0.265 3.695 3.960 0.000 0.000 0.298 108 G C -0.320 174.594 174.900 0.024 0.000 1.030 108 G CA -0.005 45.124 45.100 0.049 0.000 1.149 108 G HN 0.606 nan 8.290 nan 0.000 0.512 109 Q N 0.250 120.070 119.800 0.032 0.000 2.333 109 Q HA 0.526 4.866 4.340 0.000 0.000 0.267 109 Q C -2.098 173.859 176.000 -0.072 0.000 1.012 109 Q CA -2.212 53.529 55.803 -0.103 0.000 0.824 109 Q CB 2.307 30.859 28.738 -0.309 0.000 1.290 109 Q HN 0.276 nan 8.270 nan 0.000 0.449 110 P HA -0.012 nan 4.420 nan 0.000 0.266 110 P C -1.422 175.917 177.300 0.065 0.000 1.215 110 P CA 0.186 63.286 63.100 0.000 0.000 0.763 110 P CB 0.157 31.848 31.700 -0.016 0.000 0.806 111 K N 2.352 122.866 120.400 0.189 0.000 2.262 111 K HA 0.697 5.017 4.320 0.000 0.000 0.282 111 K C -0.461 176.304 176.600 0.275 0.000 1.066 111 K CA -0.817 55.679 56.287 0.349 0.000 0.901 111 K CB 1.350 34.048 32.500 0.329 0.000 1.089 111 K HN 0.364 nan 8.250 nan 0.000 0.476 112 A N 2.617 125.632 122.820 0.325 0.000 2.330 112 A HA 0.746 5.066 4.320 0.000 0.000 0.329 112 A C -0.640 177.125 177.584 0.302 0.000 1.135 112 A CA -0.905 51.280 52.037 0.246 0.000 0.817 112 A CB 1.367 20.465 19.000 0.163 0.000 1.269 112 A HN 0.895 nan 8.150 nan 0.000 0.469 113 A N 1.465 124.410 122.820 0.208 0.000 2.302 113 A HA 0.729 5.049 4.320 0.000 0.000 0.285 113 A C -2.476 175.156 177.584 0.080 0.000 1.105 113 A CA -1.619 50.521 52.037 0.171 0.000 0.816 113 A CB -0.173 18.904 19.000 0.127 0.000 1.067 113 A HN 0.595 nan 8.150 nan 0.000 0.489 114 P HA 0.166 nan 4.420 nan 0.000 0.276 114 P C -0.389 176.909 177.300 -0.002 0.000 1.243 114 P CA 0.028 63.123 63.100 -0.010 0.000 0.768 114 P CB 0.850 32.397 31.700 -0.255 0.000 0.856 115 S N 1.841 117.565 115.700 0.040 0.000 2.531 115 S HA 0.246 4.716 4.470 0.000 0.000 0.279 115 S C 0.301 174.893 174.600 -0.013 0.000 1.305 115 S CA -0.315 57.892 58.200 0.011 0.000 1.058 115 S CB 0.155 63.370 63.200 0.026 0.000 0.899 115 S HN 0.222 nan 8.310 nan 0.000 0.493 116 V N 3.173 123.056 119.914 -0.051 0.000 2.604 116 V HA 0.673 4.793 4.120 0.000 0.000 0.305 116 V C 0.221 176.255 176.094 -0.100 0.000 1.043 116 V CA -0.747 61.503 62.300 -0.083 0.000 0.888 116 V CB 1.948 33.696 31.823 -0.125 0.000 0.995 116 V HN 0.873 nan 8.190 nan 0.000 0.429 117 T N 4.843 119.329 114.554 -0.114 0.000 2.841 117 T HA 0.683 5.033 4.350 0.000 0.000 0.285 117 T C -1.404 173.144 174.700 -0.254 0.000 0.991 117 T CA -0.479 61.495 62.100 -0.209 0.000 0.966 117 T CB 1.252 69.982 68.868 -0.230 0.000 0.962 117 T HN 0.514 nan 8.240 nan 0.000 0.438 118 L N 5.424 126.458 121.223 -0.315 0.000 2.313 118 L HA 0.783 5.123 4.340 0.000 0.000 0.283 118 L C -1.724 174.953 176.870 -0.322 0.000 1.013 118 L CA -0.658 54.062 54.840 -0.201 0.000 0.816 118 L CB 0.749 42.752 42.059 -0.093 0.000 1.236 118 L HN 0.682 nan 8.230 nan 0.000 0.419 119 F N 6.363 126.324 119.950 0.019 0.000 2.443 119 F HA 0.639 5.166 4.527 0.000 0.000 0.335 119 F C -1.825 173.955 175.800 -0.034 0.000 1.104 119 F CA -1.799 56.202 58.000 0.001 0.000 1.013 119 F CB 1.186 40.175 39.000 -0.019 0.000 1.136 119 F HN 0.446 nan 8.300 nan 0.000 0.470 120 P HA 0.143 nan 4.420 nan 0.000 0.273 120 P C -2.666 174.496 177.300 -0.229 0.000 1.250 120 P CA -1.307 61.725 63.100 -0.113 0.000 0.793 120 P CB -0.080 31.650 31.700 0.049 0.000 1.011 121 P HA 0.033 nan 4.420 nan 0.000 0.272 121 P C 0.039 177.194 177.300 -0.241 0.000 1.223 121 P CA 0.110 62.957 63.100 -0.421 0.000 0.784 121 P CB 0.249 31.555 31.700 -0.657 0.000 0.923 122 S N 0.450 116.062 115.700 -0.147 0.000 2.617 122 S HA 0.179 4.649 4.470 0.000 0.000 0.269 122 S C 1.440 176.008 174.600 -0.054 0.000 1.292 122 S CA -0.424 57.731 58.200 -0.075 0.000 1.010 122 S CB 0.370 63.530 63.200 -0.067 0.000 0.944 122 S HN 0.382 nan 8.310 nan 0.000 0.536 123 S N 1.361 117.055 115.700 -0.011 0.000 2.365 123 S HA -0.179 4.292 4.470 0.000 0.000 0.225 123 S C 1.751 176.346 174.600 -0.009 0.000 1.039 123 S CA 1.983 60.188 58.200 0.008 0.000 1.033 123 S CB -0.697 62.515 63.200 0.020 0.000 0.887 123 S HN 0.849 nan 8.310 nan 0.000 0.447 124 E N 0.953 121.141 120.200 -0.020 0.000 2.085 124 E HA -0.162 4.188 4.350 0.000 0.000 0.194 124 E C 2.086 178.666 176.600 -0.033 0.000 0.994 124 E CA 1.212 57.597 56.400 -0.024 0.000 0.801 124 E CB -0.149 29.533 29.700 -0.030 0.000 0.743 124 E HN 0.597 nan 8.360 nan 0.000 0.453 125 E N 0.133 120.302 120.200 -0.051 0.000 2.072 125 E HA -0.135 4.215 4.350 0.000 0.000 0.190 125 E C 1.968 178.536 176.600 -0.053 0.000 0.982 125 E CA 0.585 56.948 56.400 -0.062 0.000 0.803 125 E CB -0.028 29.617 29.700 -0.091 0.000 0.755 125 E HN 0.201 nan 8.360 nan 0.000 0.453 126 L N 0.704 121.898 121.223 -0.049 0.000 2.079 126 L HA -0.241 4.099 4.340 0.000 0.000 0.210 126 L C 2.605 179.476 176.870 0.002 0.000 1.081 126 L CA 1.278 56.109 54.840 -0.015 0.000 0.752 126 L CB -0.353 41.717 42.059 0.018 0.000 0.896 126 L HN 0.224 nan 8.230 nan 0.000 0.433 127 Q N -0.567 119.232 119.800 -0.002 0.000 2.364 127 Q HA -0.088 4.252 4.340 0.000 0.000 0.207 127 Q C 1.529 177.526 176.000 -0.005 0.000 0.970 127 Q CA 1.082 56.886 55.803 0.001 0.000 0.888 127 Q CB 0.008 28.745 28.738 -0.001 0.000 0.951 127 Q HN 0.531 nan 8.270 nan 0.000 0.469 128 A N 0.372 123.184 122.820 -0.014 0.000 2.577 128 A HA 0.149 4.469 4.320 0.000 0.000 0.280 128 A C -0.226 177.348 177.584 -0.017 0.000 1.331 128 A CA -0.319 51.708 52.037 -0.017 0.000 0.935 128 A CB -0.451 18.534 19.000 -0.025 0.000 1.082 128 A HN 0.515 nan 8.150 nan 0.000 0.525 129 N N -0.389 118.306 118.700 -0.009 0.000 2.708 129 N HA -0.151 4.589 4.740 0.000 0.000 0.249 129 N C -0.681 174.820 175.510 -0.015 0.000 1.097 129 N CA 0.835 53.883 53.050 -0.004 0.000 0.710 129 N CB -0.424 38.062 38.487 -0.002 0.000 1.032 129 N HN 0.336 nan 8.380 nan 0.000 0.551 130 K N 0.184 120.565 120.400 -0.031 0.000 2.443 130 K HA 0.829 5.149 4.320 0.000 0.000 0.251 130 K C -0.853 175.697 176.600 -0.084 0.000 0.972 130 K CA -0.538 55.717 56.287 -0.052 0.000 0.833 130 K CB 2.344 34.809 32.500 -0.059 0.000 1.317 130 K HN 0.099 nan 8.250 nan 0.000 0.441 131 A N 1.093 123.843 122.820 -0.116 0.000 2.402 131 A HA 0.622 4.942 4.320 0.000 0.000 0.291 131 A C -1.083 176.365 177.584 -0.227 0.000 1.051 131 A CA -0.555 51.356 52.037 -0.210 0.000 0.716 131 A CB 1.086 19.942 19.000 -0.239 0.000 1.223 131 A HN 0.481 nan 8.150 nan 0.000 0.425 132 T N 3.530 117.942 114.554 -0.236 0.000 2.841 132 T HA 0.523 4.873 4.350 0.000 0.000 0.285 132 T C -0.553 174.011 174.700 -0.228 0.000 0.991 132 T CA -0.540 61.447 62.100 -0.189 0.000 0.966 132 T CB 0.881 69.715 68.868 -0.057 0.000 0.962 132 T HN 0.383 nan 8.240 nan 0.000 0.438 133 L N 3.388 124.447 121.223 -0.273 0.000 2.326 133 L HA 0.540 4.880 4.340 0.000 0.000 0.278 133 L C -0.003 176.864 176.870 -0.004 0.000 1.092 133 L CA -0.638 54.113 54.840 -0.148 0.000 0.810 133 L CB 0.863 42.859 42.059 -0.105 0.000 1.153 133 L HN 0.431 nan 8.230 nan 0.000 0.439 134 V N 2.479 122.451 119.914 0.096 0.000 2.409 134 V HA 0.327 4.447 4.120 0.000 0.000 0.291 134 V C -0.263 175.889 176.094 0.095 0.000 1.020 134 V CA -0.591 61.696 62.300 -0.022 0.000 0.848 134 V CB 1.897 33.723 31.823 0.004 0.000 0.990 134 V HN 0.901 nan 8.190 nan 0.000 0.430 135 c N 7.678 126.299 118.600 0.036 0.000 2.271 135 c HA 0.703 5.273 4.570 0.000 0.000 0.323 135 c C -0.285 173.768 174.090 -0.061 0.000 1.245 135 c CA -0.575 55.751 56.329 -0.005 0.000 1.548 135 c CB -0.756 41.699 42.510 -0.091 0.000 2.214 135 c HN 0.837 nan 8.230 nan 0.000 0.477 136 L N 7.183 128.391 121.223 -0.025 0.000 2.296 136 L HA 0.640 4.980 4.340 0.000 0.000 0.286 136 L C -0.555 176.319 176.870 0.007 0.000 1.023 136 L CA -0.354 54.493 54.840 0.012 0.000 0.812 136 L CB 1.326 43.433 42.059 0.079 0.000 1.223 136 L HN 0.489 nan 8.230 nan 0.000 0.421 137 I N 2.832 123.429 120.570 0.043 0.000 2.418 137 I HA 0.480 4.650 4.170 0.000 0.000 0.287 137 I C -0.099 176.148 176.117 0.216 0.000 1.008 137 I CA 0.143 61.481 61.300 0.063 0.000 1.104 137 I CB 1.956 39.941 38.000 -0.026 0.000 1.264 137 I HN 0.645 nan 8.210 nan 0.000 0.438 138 S N 2.746 118.575 115.700 0.215 0.000 2.618 138 S HA 0.578 5.048 4.470 0.000 0.000 0.277 138 S C -0.662 174.068 174.600 0.216 0.000 1.138 138 S CA -0.782 57.544 58.200 0.210 0.000 0.844 138 S CB 2.048 65.312 63.200 0.106 0.000 1.127 138 S HN 0.679 nan 8.310 nan 0.000 0.474 139 D N 0.307 120.760 120.400 0.089 0.000 2.746 139 D HA -0.137 4.503 4.640 0.000 0.000 0.236 139 D C -0.492 175.884 176.300 0.127 0.000 1.129 139 D CA 1.310 55.343 54.000 0.055 0.000 0.691 139 D CB -1.745 39.090 40.800 0.059 0.000 1.077 139 D HN 0.594 nan 8.370 nan 0.000 0.432 140 F N -0.959 119.018 119.950 0.045 0.000 2.492 140 F HA 0.749 5.276 4.527 0.000 0.000 0.327 140 F C -0.715 175.214 175.800 0.215 0.000 1.079 140 F CA -1.372 56.615 58.000 -0.022 0.000 0.967 140 F CB 1.417 40.181 39.000 -0.394 0.000 1.169 140 F HN -0.104 nan 8.300 nan 0.000 0.472 141 Y N 3.430 123.910 120.300 0.299 0.000 2.479 141 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 141 Y C -2.791 173.377 175.900 0.446 0.000 1.055 141 Y CA -2.348 55.952 58.100 0.333 0.000 1.023 141 Y CB 2.582 41.166 38.460 0.207 0.000 1.287 141 Y HN 0.525 nan 8.280 nan 0.000 0.447 142 P HA 0.187 nan 4.420 nan 0.000 0.293 142 P C 0.015 177.152 177.300 -0.270 0.000 1.298 142 P CA -0.094 62.565 63.100 -0.735 0.000 0.757 142 P CB 0.814 32.160 31.700 -0.590 0.000 1.262 143 G N -1.318 107.005 108.800 -0.795 0.000 3.639 143 G HA2 0.433 4.393 3.960 0.000 0.000 0.279 143 G HA3 0.433 4.393 3.960 0.000 0.000 0.279 143 G C 0.092 174.791 174.900 -0.335 0.000 1.312 143 G CA -0.090 44.318 45.100 -1.155 0.000 1.355 143 G HN 0.681 nan 8.290 nan 0.000 0.595 144 A N -0.245 122.561 122.820 -0.024 0.000 2.342 144 A HA 0.827 5.147 4.320 0.000 0.000 0.323 144 A C -1.079 176.550 177.584 0.076 0.000 1.125 144 A CA -0.639 51.406 52.037 0.015 0.000 0.785 144 A CB 2.448 21.425 19.000 -0.038 0.000 1.221 144 A HN 0.481 nan 8.150 nan 0.000 0.463 145 V N 1.111 121.006 119.914 -0.032 0.000 3.114 145 V HA 0.797 4.917 4.120 0.000 0.000 0.308 145 V C -0.549 175.485 176.094 -0.101 0.000 1.168 145 V CA -0.200 61.999 62.300 -0.168 0.000 1.015 145 V CB 2.829 34.336 31.823 -0.527 0.000 1.050 145 V HN 1.004 nan 8.190 nan 0.000 0.433 146 T N 2.943 117.431 114.554 -0.110 0.000 2.881 146 T HA 0.607 4.957 4.350 0.000 0.000 0.290 146 T C -1.184 173.457 174.700 -0.099 0.000 1.000 146 T CA -0.289 61.767 62.100 -0.073 0.000 0.978 146 T CB 1.591 70.431 68.868 -0.047 0.000 0.997 146 T HN 0.455 nan 8.240 nan 0.000 0.443 147 V N 2.786 122.658 119.914 -0.070 0.000 2.384 147 V HA 0.803 4.923 4.120 0.000 0.000 0.287 147 V C 0.006 176.056 176.094 -0.073 0.000 1.020 147 V CA -0.831 61.397 62.300 -0.120 0.000 0.850 147 V CB 1.265 33.034 31.823 -0.090 0.000 0.987 147 V HN 1.053 nan 8.190 nan 0.000 0.436 148 A N 4.787 127.516 122.820 -0.151 0.000 2.318 148 A HA 0.810 5.130 4.320 0.000 0.000 0.317 148 A C -1.338 176.167 177.584 -0.131 0.000 1.159 148 A CA -0.508 51.495 52.037 -0.057 0.000 0.799 148 A CB 0.707 19.685 19.000 -0.036 0.000 1.194 148 A HN 0.790 nan 8.150 nan 0.000 0.479 149 W N 1.440 122.752 121.300 0.021 0.000 2.512 149 W HA 0.685 5.345 4.660 0.000 0.000 0.335 149 W C 0.202 176.743 176.519 0.036 0.000 1.088 149 W CA -0.244 57.130 57.345 0.047 0.000 1.236 149 W CB 1.811 31.317 29.460 0.077 0.000 1.307 149 W HN 0.513 nan 8.180 nan 0.000 0.567 150 K N 1.576 122.154 120.400 0.296 0.000 2.482 150 K HA 0.702 5.022 4.320 0.000 0.000 0.251 150 K C -1.267 175.304 176.600 -0.049 0.000 0.936 150 K CA -0.695 55.648 56.287 0.092 0.000 0.791 150 K CB 1.852 34.365 32.500 0.021 0.000 1.213 150 K HN 0.393 nan 8.250 nan 0.000 0.428 151 A N 3.855 126.510 122.820 -0.276 0.000 2.256 151 A HA 0.571 4.891 4.320 0.000 0.000 0.317 151 A C -0.231 177.074 177.584 -0.464 0.000 1.318 151 A CA -0.168 51.382 52.037 -0.811 0.000 0.894 151 A CB -0.015 18.358 19.000 -1.044 0.000 1.165 151 A HN 0.893 nan 8.150 nan 0.000 0.525 152 D N 1.527 121.703 120.400 -0.373 0.000 3.996 152 D HA -0.227 4.413 4.640 0.000 0.000 0.140 152 D C 1.377 177.614 176.300 -0.105 0.000 0.829 152 D CA 2.188 56.098 54.000 -0.150 0.000 1.111 152 D CB -1.102 39.661 40.800 -0.060 0.000 0.516 152 D HN 0.518 nan 8.370 nan 0.000 0.517 153 S N -0.433 115.227 115.700 -0.067 0.000 2.492 153 S HA 0.101 4.571 4.470 0.000 0.000 0.218 153 S C 0.837 175.413 174.600 -0.040 0.000 1.016 153 S CA 0.644 58.817 58.200 -0.045 0.000 0.916 153 S CB 0.334 63.517 63.200 -0.028 0.000 0.791 153 S HN 0.568 nan 8.310 nan 0.000 0.513 154 S N 2.706 118.377 115.700 -0.048 0.000 2.584 154 S HA 0.412 4.882 4.470 0.000 0.000 0.273 154 S C -3.160 171.426 174.600 -0.024 0.000 1.311 154 S CA -1.441 56.742 58.200 -0.028 0.000 1.034 154 S CB 0.709 63.900 63.200 -0.015 0.000 0.939 154 S HN -0.091 nan 8.310 nan 0.000 0.513 155 P HA 0.250 nan 4.420 nan 0.000 0.276 155 P C -1.058 176.272 177.300 0.049 0.000 1.235 155 P CA -0.486 62.635 63.100 0.035 0.000 0.772 155 P CB 0.733 32.453 31.700 0.034 0.000 0.871 156 V N 4.790 124.760 119.914 0.094 0.000 2.406 156 V HA 0.109 4.229 4.120 0.000 0.000 0.272 156 V C 1.559 177.710 176.094 0.095 0.000 1.043 156 V CA 0.141 62.502 62.300 0.101 0.000 0.915 156 V CB 1.038 32.956 31.823 0.159 0.000 0.988 156 V HN 0.510 nan 8.190 nan 0.000 0.466 157 K N 5.061 125.499 120.400 0.063 0.000 1.991 157 K HA 0.253 4.573 4.320 0.000 0.000 0.208 157 K C 0.945 177.567 176.600 0.037 0.000 1.038 157 K CA 1.257 57.574 56.287 0.051 0.000 0.943 157 K CB -0.163 32.360 32.500 0.039 0.000 0.736 157 K HN 0.798 nan 8.250 nan 0.000 0.440 158 A N -1.242 121.591 122.820 0.022 0.000 2.257 158 A HA 0.525 4.845 4.320 0.000 0.000 0.289 158 A C 0.839 178.401 177.584 -0.036 0.000 1.095 158 A CA -0.105 51.932 52.037 0.001 0.000 0.836 158 A CB 0.048 19.050 19.000 0.004 0.000 1.111 158 A HN 0.785 nan 8.150 nan 0.000 0.497 159 G N -1.355 107.413 108.800 -0.053 0.000 2.157 159 G HA2 -0.132 3.828 3.960 0.000 0.000 0.248 159 G HA3 -0.132 3.828 3.960 0.000 0.000 0.248 159 G C 0.064 174.876 174.900 -0.148 0.000 0.979 159 G CA 0.163 45.202 45.100 -0.101 0.000 0.650 159 G HN 1.378 nan 8.290 nan 0.000 0.529 160 V N 1.454 121.309 119.914 -0.099 0.000 2.407 160 V HA 0.603 4.723 4.120 0.000 0.000 0.278 160 V C -0.158 175.948 176.094 0.019 0.000 1.037 160 V CA -0.532 61.723 62.300 -0.076 0.000 0.900 160 V CB 1.638 33.477 31.823 0.027 0.000 0.983 160 V HN 0.295 nan 8.190 nan 0.000 0.459 161 E N 2.996 123.236 120.200 0.067 0.000 2.241 161 E HA 0.520 4.870 4.350 0.000 0.000 0.263 161 E C -0.921 175.808 176.600 0.215 0.000 0.882 161 E CA -0.441 56.026 56.400 0.111 0.000 0.769 161 E CB 2.370 32.109 29.700 0.065 0.000 1.185 161 E HN 0.634 nan 8.360 nan 0.000 0.415 162 T N 1.260 115.923 114.554 0.183 0.000 2.861 162 T HA 0.391 4.741 4.350 0.000 0.000 0.287 162 T C 0.256 175.050 174.700 0.156 0.000 1.003 162 T CA -0.789 61.430 62.100 0.198 0.000 0.977 162 T CB 1.593 70.562 68.868 0.168 0.000 0.996 162 T HN 0.493 nan 8.240 nan 0.000 0.448 163 T N -0.191 114.464 114.554 0.169 0.000 2.828 163 T HA 0.465 4.815 4.350 0.000 0.000 0.290 163 T C 0.740 175.512 174.700 0.120 0.000 1.019 163 T CA -0.758 61.426 62.100 0.140 0.000 1.031 163 T CB 0.449 69.411 68.868 0.157 0.000 1.001 163 T HN 0.720 nan 8.240 nan 0.000 0.531 164 T N 0.040 114.657 114.554 0.105 0.000 2.919 164 T HA 0.387 4.737 4.350 0.000 0.000 0.302 164 T C -2.591 172.192 174.700 0.140 0.000 1.031 164 T CA -1.473 60.688 62.100 0.102 0.000 1.127 164 T CB -0.253 68.665 68.868 0.082 0.000 0.952 164 T HN 0.508 nan 8.240 nan 0.000 0.540 165 P HA 0.206 nan 4.420 nan 0.000 0.264 165 P C -0.472 176.981 177.300 0.256 0.000 1.193 165 P CA -0.186 63.060 63.100 0.244 0.000 0.763 165 P CB 0.397 32.217 31.700 0.200 0.000 0.810 166 S N 1.771 117.620 115.700 0.248 0.000 2.513 166 S HA 0.457 4.927 4.470 0.000 0.000 0.299 166 S C -0.455 174.197 174.600 0.088 0.000 1.087 166 S CA -1.074 57.237 58.200 0.186 0.000 1.012 166 S CB 1.524 64.785 63.200 0.102 0.000 1.044 166 S HN 0.286 nan 8.310 nan 0.000 0.485 167 K N 2.601 122.957 120.400 -0.073 0.000 2.349 167 K HA 0.141 4.461 4.320 0.000 0.000 0.288 167 K C 0.717 177.160 176.600 -0.261 0.000 1.058 167 K CA -0.297 55.703 56.287 -0.479 0.000 0.953 167 K CB 0.363 32.549 32.500 -0.524 0.000 0.997 167 K HN 0.818 nan 8.250 nan 0.000 0.477 168 Q N 2.158 121.799 119.800 -0.266 0.000 2.272 168 Q HA 0.119 4.460 4.340 0.000 0.000 0.192 168 Q C 0.918 176.833 176.000 -0.141 0.000 1.059 168 Q CA -0.336 55.378 55.803 -0.149 0.000 1.084 168 Q CB 0.421 29.097 28.738 -0.104 0.000 1.139 168 Q HN 0.665 nan 8.270 nan 0.000 0.593 169 S N 0.959 116.606 115.700 -0.089 0.000 2.356 169 S HA -0.220 4.250 4.470 0.000 0.000 0.223 169 S C 1.319 175.874 174.600 -0.074 0.000 1.032 169 S CA 1.443 59.602 58.200 -0.069 0.000 1.005 169 S CB -0.814 62.360 63.200 -0.044 0.000 0.867 169 S HN 0.817 nan 8.310 nan 0.000 0.449 170 N N 2.438 121.091 118.700 -0.078 0.000 2.567 170 N HA -0.046 4.694 4.740 0.000 0.000 0.195 170 N C 0.149 175.594 175.510 -0.108 0.000 1.242 170 N CA 0.657 53.661 53.050 -0.078 0.000 0.884 170 N CB -1.080 37.369 38.487 -0.063 0.000 1.007 170 N HN 0.521 nan 8.380 nan 0.000 0.450 171 N N -1.552 117.066 118.700 -0.135 0.000 2.955 171 N HA -0.189 4.551 4.740 0.000 0.000 0.230 171 N C -0.620 174.791 175.510 -0.164 0.000 0.891 171 N CA 1.125 54.078 53.050 -0.161 0.000 1.002 171 N CB -0.981 37.434 38.487 -0.120 0.000 1.063 171 N HN 0.534 nan 8.380 nan 0.000 0.601 172 K N -0.060 120.258 120.400 -0.136 0.000 2.118 172 K HA 0.357 4.677 4.320 0.000 0.000 0.240 172 K C -0.223 176.179 176.600 -0.329 0.000 1.035 172 K CA 0.124 56.372 56.287 -0.066 0.000 0.899 172 K CB 0.333 32.810 32.500 -0.038 0.000 1.085 172 K HN 0.013 nan 8.250 nan 0.000 0.498 173 Y N -0.890 119.109 120.300 -0.502 0.000 2.562 173 Y HA 0.554 5.104 4.550 0.000 0.000 0.343 173 Y C -0.263 175.187 175.900 -0.750 0.000 1.025 173 Y CA -0.900 56.784 58.100 -0.694 0.000 1.082 173 Y CB 2.238 40.120 38.460 -0.963 0.000 1.264 173 Y HN 0.591 nan 8.280 nan 0.000 0.478 174 A N 0.974 123.731 122.820 -0.105 0.000 2.435 174 A HA 0.990 5.310 4.320 0.000 0.000 0.304 174 A C -1.333 176.413 177.584 0.271 0.000 1.064 174 A CA -0.122 51.997 52.037 0.136 0.000 0.727 174 A CB 1.382 20.430 19.000 0.080 0.000 1.284 174 A HN 1.034 nan 8.150 nan 0.000 0.415 175 A N 0.304 123.317 122.820 0.322 0.000 2.568 175 A HA 0.979 5.299 4.320 0.000 0.000 0.291 175 A C -0.420 177.258 177.584 0.157 0.000 1.159 175 A CA 0.105 52.283 52.037 0.235 0.000 0.679 175 A CB 0.997 20.147 19.000 0.250 0.000 1.285 175 A HN 2.428 nan 8.150 nan 0.000 0.428 176 S N -0.801 114.981 115.700 0.136 0.000 2.550 176 S HA 0.821 5.291 4.470 0.000 0.000 0.270 176 S C -0.835 173.827 174.600 0.103 0.000 1.145 176 S CA -0.253 57.988 58.200 0.068 0.000 0.852 176 S CB 1.458 64.688 63.200 0.050 0.000 1.119 176 S HN 1.767 nan 8.310 nan 0.000 0.465 177 S N 0.436 116.154 115.700 0.029 0.000 2.547 177 S HA 0.739 5.209 4.470 0.000 0.000 0.281 177 S C -2.061 172.629 174.600 0.151 0.000 1.118 177 S CA -0.543 57.804 58.200 0.245 0.000 0.947 177 S CB 0.695 64.143 63.200 0.414 0.000 1.053 177 S HN 0.620 nan 8.310 nan 0.000 0.482 178 Y N 2.746 123.160 120.300 0.190 0.000 2.393 178 Y HA 0.662 5.212 4.550 0.000 0.000 0.341 178 Y C -0.417 175.273 175.900 -0.351 0.000 0.988 178 Y CA -0.972 57.112 58.100 -0.027 0.000 1.078 178 Y CB 1.695 40.130 38.460 -0.042 0.000 1.203 178 Y HN 0.513 nan 8.280 nan 0.000 0.453 179 L N 2.806 123.674 121.223 -0.591 0.000 2.319 179 L HA 0.586 4.926 4.340 0.000 0.000 0.281 179 L C -0.681 175.925 176.870 -0.439 0.000 1.005 179 L CA -0.284 54.065 54.840 -0.819 0.000 0.828 179 L CB 1.327 42.409 42.059 -1.628 0.000 1.227 179 L HN 0.519 nan 8.230 nan 0.000 0.415 180 S N 6.063 121.595 115.700 -0.281 0.000 2.513 180 S HA 0.726 5.197 4.470 0.000 0.000 0.276 180 S C -0.351 174.146 174.600 -0.172 0.000 1.254 180 S CA -0.438 57.648 58.200 -0.190 0.000 1.053 180 S CB 0.546 63.671 63.200 -0.125 0.000 0.958 180 S HN 0.544 nan 8.310 nan 0.000 0.491 181 L N 2.016 123.147 121.223 -0.153 0.000 2.350 181 L HA 0.561 4.901 4.340 0.000 0.000 0.260 181 L C 0.501 177.352 176.870 -0.031 0.000 1.015 181 L CA -1.062 53.726 54.840 -0.086 0.000 0.821 181 L CB 2.220 44.206 42.059 -0.122 0.000 1.370 181 L HN 0.628 nan 8.230 nan 0.000 0.416 182 T N -2.601 111.970 114.554 0.029 0.000 2.907 182 T HA 0.223 4.573 4.350 0.000 0.000 0.298 182 T C -1.997 172.763 174.700 0.100 0.000 1.017 182 T CA -1.521 60.608 62.100 0.049 0.000 1.118 182 T CB 1.299 70.202 68.868 0.059 0.000 0.948 182 T HN 0.312 nan 8.240 nan 0.000 0.531 183 P HA -0.173 nan 4.420 nan 0.000 0.216 183 P C 1.438 178.856 177.300 0.197 0.000 1.154 183 P CA 1.283 64.479 63.100 0.159 0.000 0.865 183 P CB 0.103 31.863 31.700 0.101 0.000 0.789 184 E N -0.363 119.914 120.200 0.128 0.000 2.058 184 E HA -0.273 4.077 4.350 0.000 0.000 0.194 184 E C 2.145 178.827 176.600 0.137 0.000 0.997 184 E CA 1.337 57.799 56.400 0.104 0.000 0.801 184 E CB -0.305 29.436 29.700 0.068 0.000 0.746 184 E HN 0.259 nan 8.360 nan 0.000 0.450 185 Q N -0.168 119.746 119.800 0.191 0.000 2.061 185 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 185 Q C 1.952 178.232 176.000 0.467 0.000 0.984 185 Q CA 1.700 57.694 55.803 0.319 0.000 0.846 185 Q CB -0.440 28.485 28.738 0.312 0.000 0.902 185 Q HN 0.572 nan 8.270 nan 0.000 0.421 186 W N 1.678 123.073 121.300 0.159 0.000 2.335 186 W HA -0.248 4.412 4.660 0.000 0.000 0.311 186 W C 1.070 177.710 176.519 0.201 0.000 1.213 186 W CA 1.433 58.856 57.345 0.130 0.000 1.274 186 W CB 0.062 29.513 29.460 -0.015 0.000 1.148 186 W HN 0.056 nan 8.180 nan 0.000 0.498 187 K N 0.178 120.569 120.400 -0.015 0.000 2.365 187 K HA -0.019 4.301 4.320 0.000 0.000 0.197 187 K C 2.141 178.669 176.600 -0.120 0.000 1.042 187 K CA 1.163 57.352 56.287 -0.163 0.000 0.987 187 K CB -0.092 32.391 32.500 -0.028 0.000 0.779 187 K HN -0.081 nan 8.250 nan 0.000 0.484 188 S N 0.071 115.734 115.700 -0.061 0.000 2.387 188 S HA -0.020 4.450 4.470 0.000 0.000 0.226 188 S C 0.755 175.187 174.600 -0.281 0.000 1.026 188 S CA 0.575 58.666 58.200 -0.182 0.000 0.972 188 S CB -0.141 62.907 63.200 -0.253 0.000 0.814 188 S HN 0.327 nan 8.310 nan 0.000 0.477 189 H N 0.407 119.449 119.070 -0.045 0.000 2.509 189 H HA 0.326 4.882 4.556 0.000 0.000 0.359 189 H C 0.977 176.213 175.328 -0.153 0.000 1.253 189 H CA -0.132 55.854 56.048 -0.104 0.000 1.373 189 H CB 0.671 30.326 29.762 -0.178 0.000 1.555 189 H HN 0.111 nan 8.280 nan 0.000 0.586 190 R N 0.184 120.672 120.500 -0.019 0.000 2.173 190 R HA 0.043 4.383 4.340 0.000 0.000 0.208 190 R C 0.215 176.473 176.300 -0.070 0.000 1.035 190 R CA 0.618 56.679 56.100 -0.064 0.000 1.004 190 R CB 0.398 30.670 30.300 -0.046 0.000 0.917 190 R HN 0.635 nan 8.270 nan 0.000 0.462 191 S N -1.942 113.723 115.700 -0.059 0.000 2.611 191 S HA 0.429 4.899 4.470 0.000 0.000 0.268 191 S C -1.553 173.044 174.600 -0.005 0.000 1.156 191 S CA -1.038 57.165 58.200 0.005 0.000 0.817 191 S CB 1.170 64.380 63.200 0.017 0.000 1.122 191 S HN 0.060 nan 8.310 nan 0.000 0.466 192 Y N -0.137 120.247 120.300 0.140 0.000 2.512 192 Y HA 0.740 5.290 4.550 0.000 0.000 0.348 192 Y C -0.103 175.910 175.900 0.189 0.000 0.990 192 Y CA -0.428 57.798 58.100 0.210 0.000 1.033 192 Y CB 2.868 41.559 38.460 0.385 0.000 1.259 192 Y HN 0.846 nan 8.280 nan 0.000 0.461 193 S N 1.345 117.228 115.700 0.305 0.000 2.557 193 S HA 0.360 4.830 4.470 0.000 0.000 0.291 193 S C -1.463 173.115 174.600 -0.038 0.000 1.116 193 S CA -0.612 57.653 58.200 0.108 0.000 0.992 193 S CB 1.433 64.644 63.200 0.018 0.000 1.028 193 S HN 0.727 nan 8.310 nan 0.000 0.484 194 c N 4.052 122.471 118.600 -0.302 0.000 2.285 194 c HA 0.511 5.081 4.570 0.000 0.000 0.335 194 c C -0.341 173.479 174.090 -0.450 0.000 1.267 194 c CA -0.271 55.605 56.329 -0.756 0.000 1.762 194 c CB -0.631 41.380 42.510 -0.831 0.000 2.365 194 c HN 0.844 nan 8.230 nan 0.000 0.527 195 Q N 4.726 124.266 119.800 -0.434 0.000 2.381 195 Q HA 0.460 4.800 4.340 0.000 0.000 0.263 195 Q C -0.415 175.429 176.000 -0.261 0.000 1.030 195 Q CA -0.363 55.283 55.803 -0.263 0.000 0.772 195 Q CB 1.771 30.407 28.738 -0.169 0.000 1.232 195 Q HN 0.776 nan 8.270 nan 0.000 0.476 196 V N 0.272 120.043 119.914 -0.237 0.000 2.439 196 V HA 0.674 4.794 4.120 0.000 0.000 0.282 196 V C -0.337 175.662 176.094 -0.158 0.000 1.039 196 V CA -0.182 61.985 62.300 -0.222 0.000 0.913 196 V CB 1.634 33.296 31.823 -0.268 0.000 0.983 196 V HN 0.587 nan 8.190 nan 0.000 0.460 197 T N 5.595 120.069 114.554 -0.132 0.000 2.792 197 T HA 0.489 4.839 4.350 0.000 0.000 0.280 197 T C -0.687 173.993 174.700 -0.032 0.000 0.990 197 T CA -0.114 61.941 62.100 -0.075 0.000 0.960 197 T CB 0.452 69.281 68.868 -0.066 0.000 0.939 197 T HN 0.985 nan 8.240 nan 0.000 0.439 198 H N 3.058 122.048 119.070 -0.134 0.000 3.172 198 H HA 0.153 4.709 4.556 0.000 0.000 0.322 198 H C -0.702 174.588 175.328 -0.064 0.000 1.003 198 H CA -0.551 55.423 56.048 -0.124 0.000 1.466 198 H CB 0.551 30.221 29.762 -0.154 0.000 1.673 198 H HN 0.666 nan 8.280 nan 0.000 0.512 199 E N 3.242 123.268 120.200 -0.290 0.000 2.246 199 E HA -0.169 4.181 4.350 0.000 0.000 0.211 199 E C 0.978 177.511 176.600 -0.112 0.000 1.278 199 E CA 0.980 57.248 56.400 -0.221 0.000 0.694 199 E CB -2.086 27.451 29.700 -0.271 0.000 1.166 199 E HN 1.114 nan 8.360 nan 0.000 0.370 200 G N -0.082 108.670 108.800 -0.080 0.000 2.244 200 G HA2 -0.381 3.579 3.960 0.000 0.000 0.274 200 G HA3 -0.381 3.579 3.960 0.000 0.000 0.274 200 G C 0.207 175.082 174.900 -0.042 0.000 1.002 200 G CA 1.092 46.160 45.100 -0.053 0.000 0.740 200 G HN 0.972 nan 8.290 nan 0.000 0.516 201 S N -0.016 115.661 115.700 -0.038 0.000 2.669 201 S HA 0.641 5.111 4.470 0.000 0.000 0.315 201 S C 0.223 174.813 174.600 -0.017 0.000 1.106 201 S CA 0.232 58.420 58.200 -0.021 0.000 1.107 201 S CB 0.952 64.147 63.200 -0.009 0.000 0.990 201 S HN 0.399 nan 8.310 nan 0.000 0.471 202 T N 3.975 118.510 114.554 -0.031 0.000 2.817 202 T HA 0.443 4.793 4.350 0.000 0.000 0.293 202 T C -0.146 174.524 174.700 -0.050 0.000 0.964 202 T CA -0.463 61.607 62.100 -0.050 0.000 1.085 202 T CB 1.285 70.118 68.868 -0.058 0.000 0.921 202 T HN 0.664 nan 8.240 nan 0.000 0.502 203 V N 2.851 122.723 119.914 -0.070 0.000 2.459 203 V HA 0.635 4.755 4.120 0.000 0.000 0.295 203 V C -0.521 175.510 176.094 -0.105 0.000 1.029 203 V CA -0.706 61.549 62.300 -0.075 0.000 0.874 203 V CB 1.537 33.320 31.823 -0.067 0.000 0.985 203 V HN 0.960 nan 8.190 nan 0.000 0.438 204 E N 5.049 125.193 120.200 -0.093 0.000 2.238 204 E HA 0.573 4.923 4.350 0.000 0.000 0.267 204 E C -1.379 175.161 176.600 -0.100 0.000 0.887 204 E CA -0.963 55.373 56.400 -0.107 0.000 0.769 204 E CB 1.685 31.337 29.700 -0.080 0.000 1.187 204 E HN 0.644 nan 8.360 nan 0.000 0.416 205 K N 1.905 122.233 120.400 -0.120 0.000 2.422 205 K HA 0.491 4.811 4.320 0.000 0.000 0.251 205 K C -1.278 175.293 176.600 -0.048 0.000 0.933 205 K CA -0.723 55.508 56.287 -0.093 0.000 0.798 205 K CB 2.235 34.661 32.500 -0.123 0.000 1.238 205 K HN 0.577 nan 8.250 nan 0.000 0.428 206 T N 0.629 115.180 114.554 -0.006 0.000 2.893 206 T HA 0.622 4.972 4.350 0.000 0.000 0.293 206 T C -0.525 174.234 174.700 0.097 0.000 1.027 206 T CA -0.780 61.354 62.100 0.057 0.000 0.988 206 T CB 1.673 70.563 68.868 0.037 0.000 1.043 206 T HN 0.375 nan 8.240 nan 0.000 0.461 207 V N -1.043 118.988 119.914 0.196 0.000 3.078 207 V HA 1.078 5.198 4.120 0.000 0.000 0.311 207 V C -0.893 175.390 176.094 0.314 0.000 1.138 207 V CA -1.362 61.097 62.300 0.264 0.000 1.007 207 V CB 1.523 33.553 31.823 0.345 0.000 1.045 207 V HN 1.244 nan 8.190 nan 0.000 0.432 208 A N 2.266 125.250 122.820 0.274 0.000 2.515 208 A HA 0.981 5.301 4.320 0.000 0.000 0.298 208 A C -3.137 174.477 177.584 0.049 0.000 1.059 208 A CA -1.819 50.257 52.037 0.064 0.000 0.698 208 A CB 1.638 20.648 19.000 0.018 0.000 1.289 208 A HN 0.752 nan 8.150 nan 0.000 0.404 209 P HA 0.043 nan 4.420 nan 0.000 0.259 209 P C 0.518 177.862 177.300 0.073 0.000 1.163 209 P CA 0.746 63.722 63.100 -0.206 0.000 0.760 209 P CB 0.101 31.513 31.700 -0.480 0.000 0.762 210 T N 1.988 116.674 114.554 0.220 0.000 2.736 210 T HA 0.158 4.508 4.350 0.000 0.000 0.275 210 T C 0.105 174.854 174.700 0.083 0.000 0.962 210 T CA -0.215 61.976 62.100 0.152 0.000 1.214 210 T CB -0.302 68.662 68.868 0.160 0.000 0.904 210 T HN 0.553 nan 8.240 nan 0.000 0.529 211 E N 2.379 122.612 120.200 0.055 0.000 2.460 211 E HA 0.554 4.904 4.350 0.000 0.000 0.277 211 E C -1.314 175.302 176.600 0.027 0.000 1.010 211 E CA -1.006 55.411 56.400 0.028 0.000 0.838 211 E CB 1.643 31.343 29.700 0.001 0.000 1.448 211 E HN 0.575 nan 8.360 nan 0.000 0.462 212 C N 0.000 119.310 119.300 0.017 0.000 2.653 212 C HA 0.000 4.460 4.460 0.000 0.000 0.325 212 C CA 0.000 59.027 59.018 0.015 0.000 1.963 212 C CB 0.000 27.750 27.740 0.016 0.000 2.134 212 C HN 0.000 nan 8.230 nan 0.000 0.568