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 1aut_1_C DATA FIRST_RESID 16 DATA SEQUENCE LIDGKMTRRG DSPWQVVLLD SKKKLAcGAV LIHPSWVLTA AHcMESKKLL DATA SEQUENCE VRLGEYDLRR WEKWELDLDI KEVFVHPNYS KSTTDNDIAL LHLAQPATLS DATA SEQUENCE QTIVPICLPD SGRLNQAGQE TLVTGWGYHS SRERNRTFVL NFIKIPVVPH DATA SEQUENCE NEcSEVMSNM VSENMLcAIL DRQDAcEGDS GGPMVASFHG TWFLVGLVSW DATA SEQUENCE GEXGcLLHNY GVYTKVSRYL DWIHGHIRD 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 16 L HA 0.000 nan 4.340 nan 0.000 0.249 16 L C 0.000 176.936 176.870 0.109 0.000 1.165 16 L CA 0.000 54.916 54.840 0.127 0.000 0.813 16 L CB 0.000 42.092 42.059 0.055 0.000 0.961 17 I N 3.352 123.959 120.570 0.061 0.000 2.392 17 I HA 0.219 nan 4.170 nan 0.000 0.295 17 I C 0.214 176.314 176.117 -0.029 0.000 0.985 17 I CA -2.062 59.258 61.300 0.033 0.000 1.221 17 I CB 0.426 38.449 38.000 0.037 0.000 1.366 17 I HN 1.051 9.182 8.210 0.059 0.114 0.467 18 D N 4.480 124.843 120.400 -0.061 0.000 2.811 18 D HA -0.354 nan 4.640 nan 0.000 0.231 18 D C -0.945 175.260 176.300 -0.158 0.000 1.157 18 D CA 0.892 54.834 54.000 -0.097 0.000 0.716 18 D CB -0.355 40.408 40.800 -0.062 0.000 1.077 18 D HN 0.590 8.932 8.370 -0.046 0.000 0.428 19 G N -4.166 104.510 108.800 -0.207 0.000 2.476 19 G HA2 0.122 nan 3.960 nan 0.000 0.269 19 G HA3 0.122 nan 3.960 nan 0.000 0.269 19 G C -0.960 173.701 174.900 -0.399 0.000 1.195 19 G CA -0.628 44.293 45.100 -0.298 0.000 0.843 19 G HN -0.424 7.724 8.290 -0.194 0.026 0.545 20 K N 1.539 121.557 120.400 -0.637 0.000 2.098 20 K HA 0.255 nan 4.320 nan 0.000 0.258 20 K C -0.286 176.072 176.600 -0.404 0.000 0.973 20 K CA -1.322 54.599 56.287 -0.610 0.000 0.898 20 K CB 2.590 34.583 32.500 -0.845 0.000 1.057 20 K HN 0.482 8.216 8.250 -0.859 0.000 0.447 21 M N 1.107 120.637 119.600 -0.117 0.000 2.228 21 M HA 0.101 nan 4.480 nan 0.000 0.351 21 M C -0.157 176.300 176.300 0.260 0.000 1.233 21 M CA 1.108 56.432 55.300 0.041 0.000 1.129 21 M CB 0.844 33.464 32.600 0.034 0.000 1.604 21 M HN 0.107 8.330 8.290 -0.111 0.000 0.457 22 T N 6.673 121.372 114.554 0.241 0.000 2.881 22 T HA 0.423 nan 4.350 nan 0.000 0.278 22 T C -1.947 172.935 174.700 0.303 0.000 0.982 22 T CA -0.612 61.638 62.100 0.249 0.000 0.989 22 T CB 1.548 70.508 68.868 0.152 0.000 1.058 22 T HN 0.363 8.680 8.240 0.129 0.000 0.529 23 R N 1.162 121.743 120.500 0.136 0.000 2.664 23 R HA 0.403 nan 4.340 nan 0.000 0.286 23 R C -1.322 174.808 176.300 -0.283 0.000 0.967 23 R CA -1.776 54.308 56.100 -0.027 0.000 0.933 23 R CB 3.337 33.580 30.300 -0.095 0.000 1.146 23 R HN -0.020 8.548 8.270 0.025 -0.283 0.468 24 R N 3.855 123.861 120.500 -0.824 0.000 2.538 24 R HA -0.264 nan 4.340 nan 0.000 0.282 24 R C 0.524 176.550 176.300 -0.456 0.000 1.009 24 R CA 2.054 57.625 56.100 -0.881 0.000 1.063 24 R CB -0.096 29.625 30.300 -0.966 0.000 0.945 24 R HN 0.545 8.305 8.270 -0.850 0.000 0.414 25 G N 5.599 114.184 108.800 -0.358 0.000 2.232 25 G HA2 -0.379 nan 3.960 nan 0.000 0.226 25 G HA3 -0.379 nan 3.960 nan 0.000 0.226 25 G C 0.093 174.780 174.900 -0.354 0.000 0.996 25 G CA 0.279 45.177 45.100 -0.338 0.000 0.626 25 G HN 0.323 8.438 8.290 -0.292 0.000 0.509 26 D N 2.285 122.488 120.400 -0.328 0.000 2.149 26 D HA -0.166 nan 4.640 nan 0.000 0.198 26 D C 0.663 176.635 176.300 -0.545 0.000 0.990 26 D CA 2.106 55.884 54.000 -0.370 0.000 0.839 26 D CB 0.245 40.863 40.800 -0.303 0.000 0.948 26 D HN -0.033 8.098 8.370 -0.280 0.071 0.460 27 S N -4.973 110.358 115.700 -0.615 0.000 2.216 27 S HA 0.485 nan 4.470 nan 0.000 0.156 27 S C -1.124 172.782 174.600 -1.157 0.000 1.665 27 S CA -2.891 54.689 58.200 -1.033 0.000 1.262 27 S CB 0.486 63.385 63.200 -0.501 0.000 1.207 27 S HN -0.564 7.477 8.310 -0.448 0.000 0.427 28 P HA -0.041 nan 4.420 nan 0.000 0.231 28 P C -1.000 176.024 177.300 -0.460 0.000 1.158 28 P CA 1.193 63.885 63.100 -0.679 0.000 0.763 28 P CB -0.090 31.308 31.700 -0.503 0.000 0.805 29 W N -6.173 115.132 121.300 0.009 0.000 3.278 29 W HA 0.203 nan 4.660 nan 0.000 0.308 29 W C -1.055 175.508 176.519 0.073 0.000 1.253 29 W CA -3.618 53.755 57.345 0.047 0.000 1.759 29 W CB -1.482 28.005 29.460 0.045 0.000 1.093 29 W HN -0.666 6.086 8.180 -2.250 0.077 0.648 30 Q N 2.285 122.092 119.800 0.012 0.000 2.286 30 Q HA 0.156 nan 4.340 nan 0.000 0.267 30 Q C -1.569 174.568 176.000 0.228 0.000 1.028 30 Q CA 0.514 56.409 55.803 0.154 0.000 0.901 30 Q CB -0.064 28.676 28.738 0.002 0.000 1.183 30 Q HN -0.481 7.523 8.270 -0.338 0.064 0.392 31 V N 6.931 127.005 119.914 0.267 0.000 2.667 31 V HA 0.555 nan 4.120 nan 0.000 0.308 31 V C -2.084 174.176 176.094 0.277 0.000 1.048 31 V CA -1.551 60.890 62.300 0.235 0.000 0.928 31 V CB 2.959 34.889 31.823 0.178 0.000 1.004 31 V HN 0.192 8.440 8.190 0.269 0.103 0.444 32 V N 4.994 125.007 119.914 0.166 0.000 2.448 32 V HA 0.607 nan 4.120 nan 0.000 0.295 32 V C -1.924 174.169 176.094 -0.001 0.000 1.025 32 V CA -2.158 60.173 62.300 0.052 0.000 0.859 32 V CB 2.382 34.025 31.823 -0.300 0.000 0.988 32 V HN -0.201 8.058 8.190 0.115 0.000 0.431 33 L N 8.830 130.061 121.223 0.014 0.000 2.259 33 L HA 0.548 nan 4.340 nan 0.000 0.288 33 L C -1.248 175.600 176.870 -0.035 0.000 1.051 33 L CA -0.898 53.940 54.840 -0.003 0.000 0.824 33 L CB 0.112 42.182 42.059 0.018 0.000 1.206 33 L HN 0.190 8.448 8.230 0.047 0.000 0.429 34 L N 3.912 125.103 121.223 -0.053 0.000 2.343 34 L HA 0.609 nan 4.340 nan 0.000 0.275 34 L C -0.188 176.654 176.870 -0.047 0.000 1.056 34 L CA -1.953 52.846 54.840 -0.068 0.000 0.804 34 L CB 0.224 42.232 42.059 -0.085 0.000 1.203 34 L HN -0.178 8.024 8.230 -0.046 0.000 0.440 35 D N 1.658 122.031 120.400 -0.046 0.000 2.507 35 D HA 0.173 nan 4.640 nan 0.000 0.280 35 D C 1.626 177.902 176.300 -0.040 0.000 1.219 35 D CA -0.794 53.186 54.000 -0.034 0.000 1.085 35 D CB 0.594 41.381 40.800 -0.023 0.000 1.134 35 D HN 0.429 8.766 8.370 -0.055 0.000 0.583 36 S N -0.540 115.139 115.700 -0.034 0.000 2.382 36 S HA -0.281 nan 4.470 nan 0.000 0.228 36 S C 0.763 175.336 174.600 -0.045 0.000 1.027 36 S CA 3.453 61.631 58.200 -0.037 0.000 0.991 36 S CB -0.271 62.911 63.200 -0.030 0.000 0.823 36 S HN 0.481 8.775 8.310 -0.027 0.000 0.469 37 K N -2.070 118.302 120.400 -0.046 0.000 2.522 37 K HA -0.014 nan 4.320 nan 0.000 0.194 37 K C -0.584 175.973 176.600 -0.072 0.000 1.026 37 K CA -0.328 55.927 56.287 -0.054 0.000 1.119 37 K CB -0.493 31.979 32.500 -0.048 0.000 0.856 37 K HN -0.193 8.102 8.250 -0.040 -0.069 0.513 38 K N -4.024 116.332 120.400 -0.073 0.000 3.209 38 K HA -0.320 nan 4.320 nan 0.000 0.289 38 K C -0.588 175.941 176.600 -0.118 0.000 1.191 38 K CA 1.017 57.250 56.287 -0.090 0.000 0.851 38 K CB -2.743 29.702 32.500 -0.091 0.000 1.242 38 K HN -0.138 7.874 8.250 -0.063 0.200 0.480 39 K N -3.521 116.815 120.400 -0.107 0.000 2.123 39 K HA 0.187 nan 4.320 nan 0.000 0.248 39 K C -1.003 175.530 176.600 -0.112 0.000 0.969 39 K CA -1.922 54.288 56.287 -0.129 0.000 0.882 39 K CB 1.578 34.016 32.500 -0.105 0.000 1.080 39 K HN -0.053 8.448 8.250 -0.083 -0.301 0.441 40 L N 0.690 121.831 121.223 -0.136 0.000 2.410 40 L HA -0.074 nan 4.340 nan 0.000 0.273 40 L C -1.022 175.831 176.870 -0.029 0.000 1.144 40 L CA 0.593 55.371 54.840 -0.102 0.000 0.863 40 L CB 0.357 42.337 42.059 -0.131 0.000 1.140 40 L HN 0.371 8.497 8.230 -0.173 0.000 0.463 41 A N 5.962 128.780 122.820 -0.004 0.000 1.963 41 A HA 0.270 nan 4.320 nan 0.000 0.207 41 A C -0.993 176.630 177.584 0.064 0.000 1.243 41 A CA 1.183 53.240 52.037 0.033 0.000 0.728 41 A CB 2.037 21.050 19.000 0.022 0.000 0.895 41 A HN 0.846 8.984 8.150 -0.019 0.000 0.467 42 c N -6.723 111.913 118.600 0.059 0.000 3.266 42 c HA 0.378 nan 4.570 nan 0.000 0.369 42 c C -1.260 172.903 174.090 0.123 0.000 1.580 42 c CA -0.483 55.898 56.329 0.087 0.000 1.165 42 c CB 3.711 46.246 42.510 0.041 0.000 1.835 42 c HN -0.800 7.453 8.230 0.038 0.000 0.433 43 G N -1.802 107.090 108.800 0.152 0.000 2.887 43 G HA2 0.854 nan 3.960 nan 0.000 0.277 43 G HA3 0.854 nan 3.960 nan 0.000 0.277 43 G C -2.970 172.027 174.900 0.163 0.000 1.346 43 G CA -1.566 43.665 45.100 0.219 0.000 1.058 43 G HN 0.688 9.052 8.290 0.123 0.000 0.535 44 A N -3.424 119.512 122.820 0.194 0.000 2.483 44 A HA 0.758 nan 4.320 nan 0.000 0.294 44 A C -2.635 175.075 177.584 0.210 0.000 1.077 44 A CA 0.012 52.151 52.037 0.169 0.000 0.633 44 A CB 2.540 21.626 19.000 0.142 0.000 1.318 44 A HN -0.330 7.965 8.150 0.240 0.000 0.455 45 V N -1.355 118.683 119.914 0.208 0.000 2.733 45 V HA 0.647 nan 4.120 nan 0.000 0.306 45 V C -2.349 173.895 176.094 0.250 0.000 1.084 45 V CA -1.625 60.828 62.300 0.254 0.000 0.905 45 V CB 4.046 36.005 31.823 0.228 0.000 1.010 45 V HN 0.125 8.425 8.190 0.184 0.000 0.424 46 L N 9.445 130.842 121.223 0.291 0.000 2.342 46 L HA 0.455 nan 4.340 nan 0.000 0.285 46 L C -0.753 176.282 176.870 0.275 0.000 1.095 46 L CA 0.167 55.170 54.840 0.272 0.000 0.843 46 L CB 0.470 42.681 42.059 0.252 0.000 1.201 46 L HN 0.799 9.114 8.230 0.345 0.122 0.445 47 I N 1.453 122.186 120.570 0.272 0.000 3.956 47 I HA 0.283 nan 4.170 nan 0.000 0.333 47 I C -1.083 175.233 176.117 0.331 0.000 1.302 47 I CA -0.083 61.366 61.300 0.249 0.000 1.122 47 I CB 0.482 38.600 38.000 0.197 0.000 1.013 47 I HN -0.305 8.081 8.210 0.294 0.000 0.405 48 H N 0.514 119.734 119.070 0.249 0.000 3.060 48 H HA 0.300 nan 4.556 nan 0.000 0.330 48 H C -2.045 173.439 175.328 0.259 0.000 1.305 48 H CA -0.439 55.773 56.048 0.274 0.000 1.209 48 H CB 3.144 33.138 29.762 0.388 0.000 1.913 48 H HN -0.855 7.582 8.280 0.369 0.064 0.534 49 P HA -0.206 nan 4.420 nan 0.000 0.218 49 P C -0.678 176.663 177.300 0.069 0.000 1.146 49 P CA 2.232 65.284 63.100 -0.080 0.000 0.820 49 P CB 0.466 32.046 31.700 -0.200 0.000 0.778 50 S N -6.166 109.687 115.700 0.256 0.000 2.952 50 S HA 0.274 nan 4.470 nan 0.000 0.251 50 S C -1.083 173.481 174.600 -0.060 0.000 1.021 50 S CA -0.909 57.352 58.200 0.102 0.000 1.067 50 S CB 0.714 63.943 63.200 0.049 0.000 1.002 50 S HN -0.406 8.199 8.310 0.547 0.033 0.574 51 W N 0.315 121.812 121.300 0.329 0.000 2.968 51 W HA 0.264 nan 4.660 nan 0.000 0.337 51 W C -2.050 174.584 176.519 0.191 0.000 1.060 51 W CA -0.019 57.477 57.345 0.250 0.000 1.240 51 W CB 2.750 32.322 29.460 0.187 0.000 1.370 51 W HN -0.283 8.079 8.180 0.483 0.108 0.459 52 V N 2.968 123.095 119.914 0.356 0.000 2.919 52 V HA 0.797 nan 4.120 nan 0.000 0.316 52 V C -2.105 174.142 176.094 0.256 0.000 1.077 52 V CA -1.934 60.522 62.300 0.261 0.000 0.977 52 V CB 3.438 35.365 31.823 0.173 0.000 1.039 52 V HN 1.049 9.437 8.190 0.331 0.000 0.441 53 L N 3.207 124.555 121.223 0.208 0.000 2.362 53 L HA 0.865 nan 4.340 nan 0.000 0.271 53 L C -2.040 174.911 176.870 0.135 0.000 1.002 53 L CA -1.183 53.764 54.840 0.179 0.000 0.818 53 L CB 4.024 46.184 42.059 0.169 0.000 1.298 53 L HN 0.213 8.564 8.230 0.202 0.000 0.420 54 T N 4.532 119.144 114.554 0.097 0.000 2.739 54 T HA 0.479 nan 4.350 nan 0.000 0.303 54 T C -2.373 172.312 174.700 -0.025 0.000 1.389 54 T CA -1.417 60.709 62.100 0.042 0.000 1.001 54 T CB 3.541 72.426 68.868 0.029 0.000 1.436 54 T HN 0.837 9.142 8.240 0.109 0.000 0.500 55 A N 0.590 123.344 122.820 -0.109 0.000 2.440 55 A HA 0.257 nan 4.320 nan 0.000 0.251 55 A C 0.796 178.198 177.584 -0.303 0.000 1.089 55 A CA -0.378 51.527 52.037 -0.220 0.000 0.779 55 A CB 0.518 19.286 19.000 -0.386 0.000 1.022 55 A HN 0.452 8.541 8.150 -0.102 0.000 0.492 56 A N 5.844 128.444 122.820 -0.367 0.000 1.940 56 A HA -0.261 nan 4.320 nan 0.000 0.219 56 A C 1.839 179.124 177.584 -0.498 0.000 1.176 56 A CA 3.077 54.784 52.037 -0.551 0.000 0.631 56 A CB -0.676 17.637 19.000 -1.144 0.000 0.814 56 A HN 0.623 8.557 8.150 -0.317 0.025 0.446 57 H N -4.949 113.906 119.070 -0.358 0.000 2.559 57 H HA -0.098 nan 4.556 nan 0.000 0.273 57 H C 0.787 176.110 175.328 -0.008 0.000 1.000 57 H CA 2.045 58.050 56.048 -0.072 0.000 1.195 57 H CB -0.620 29.204 29.762 0.103 0.000 1.368 57 H HN -0.098 8.275 8.280 -0.356 -0.306 0.592 58 c N -0.328 118.128 118.600 -0.240 0.000 2.539 58 c HA 0.007 nan 4.570 nan 0.000 0.268 58 c C 0.389 174.465 174.090 -0.024 0.000 1.395 58 c CA 0.718 56.986 56.329 -0.102 0.000 1.757 58 c CB -0.907 41.510 42.510 -0.156 0.000 1.851 58 c HN -0.294 7.533 8.230 -0.378 0.176 0.545 59 M N 0.046 119.624 119.600 -0.036 0.000 2.793 59 M HA -0.129 nan 4.480 nan 0.000 0.215 59 M C 0.480 176.797 176.300 0.027 0.000 1.087 59 M CA -0.799 54.496 55.300 -0.008 0.000 1.033 59 M CB -1.710 30.879 32.600 -0.017 0.000 1.760 59 M HN -0.402 7.668 8.290 -0.081 0.172 0.514 60 E N -3.076 117.171 120.200 0.077 0.000 5.171 60 E HA -0.339 nan 4.350 nan 0.000 0.184 60 E C -1.315 175.313 176.600 0.047 0.000 1.101 60 E CA 1.537 57.983 56.400 0.075 0.000 2.026 60 E CB -1.259 28.489 29.700 0.081 0.000 1.810 60 E HN 0.343 8.635 8.360 0.079 0.116 0.414 61 S N -3.499 112.220 115.700 0.032 0.000 2.570 61 S HA 0.279 nan 4.470 nan 0.000 0.270 61 S C -0.685 173.921 174.600 0.011 0.000 1.149 61 S CA -0.747 57.463 58.200 0.018 0.000 0.837 61 S CB 1.921 65.127 63.200 0.009 0.000 1.124 61 S HN -0.625 7.703 8.310 0.031 0.000 0.465 62 K N 0.571 120.974 120.400 0.005 0.000 2.026 62 K HA -0.192 nan 4.320 nan 0.000 0.208 62 K C 0.318 176.913 176.600 -0.009 0.000 1.048 62 K CA 1.501 57.788 56.287 -0.000 0.000 0.929 62 K CB 0.401 32.900 32.500 -0.003 0.000 0.713 62 K HN 0.237 8.490 8.250 0.004 0.000 0.439 63 K N -2.188 118.204 120.400 -0.013 0.000 2.397 63 K HA 0.148 nan 4.320 nan 0.000 0.253 63 K C -1.667 174.919 176.600 -0.023 0.000 0.932 63 K CA -0.860 55.414 56.287 -0.022 0.000 0.795 63 K CB 1.725 34.210 32.500 -0.026 0.000 1.159 63 K HN -0.243 8.000 8.250 -0.012 0.000 0.424 64 L N 1.655 122.862 121.223 -0.027 0.000 2.346 64 L HA 0.439 nan 4.340 nan 0.000 0.274 64 L C -1.569 175.282 176.870 -0.032 0.000 1.007 64 L CA -1.066 53.758 54.840 -0.026 0.000 0.818 64 L CB 2.626 44.673 42.059 -0.019 0.000 1.284 64 L HN 0.256 8.468 8.230 -0.030 0.000 0.424 65 L N 2.414 123.619 121.223 -0.031 0.000 2.330 65 L HA 0.768 nan 4.340 nan 0.000 0.271 65 L C -2.105 174.751 176.870 -0.024 0.000 1.013 65 L CA -1.521 53.300 54.840 -0.032 0.000 0.816 65 L CB 3.649 45.688 42.059 -0.035 0.000 1.287 65 L HN 0.230 8.441 8.230 -0.031 0.000 0.435 66 V N 3.567 123.470 119.914 -0.018 0.000 2.483 66 V HA 0.566 nan 4.120 nan 0.000 0.295 66 V C -2.005 174.090 176.094 0.003 0.000 1.035 66 V CA -1.332 60.967 62.300 -0.001 0.000 0.896 66 V CB 2.082 33.908 31.823 0.004 0.000 0.986 66 V HN 0.546 8.723 8.190 -0.023 0.000 0.447 67 R N 6.949 127.455 120.500 0.009 0.000 2.435 67 R HA 0.633 nan 4.340 nan 0.000 0.308 67 R C -1.769 174.555 176.300 0.041 0.000 0.975 67 R CA -1.134 54.971 56.100 0.007 0.000 0.867 67 R CB 2.066 32.343 30.300 -0.038 0.000 1.171 67 R HN 0.031 8.310 8.270 0.015 0.000 0.470 68 L N 5.770 127.025 121.223 0.052 0.000 2.343 68 L HA 0.542 nan 4.340 nan 0.000 0.275 68 L C 0.017 176.942 176.870 0.091 0.000 1.056 68 L CA -0.545 54.344 54.840 0.081 0.000 0.804 68 L CB 0.979 43.082 42.059 0.074 0.000 1.203 68 L HN 0.801 8.954 8.230 0.041 0.102 0.440 69 G N -1.148 107.729 108.800 0.129 0.000 2.176 69 G HA2 -0.481 nan 3.960 nan 0.000 0.253 69 G HA3 -0.481 nan 3.960 nan 0.000 0.253 69 G C -0.844 174.221 174.900 0.275 0.000 0.979 69 G CA 0.011 45.232 45.100 0.202 0.000 0.641 69 G HN 0.640 9.002 8.290 0.120 0.000 0.530 70 E N 0.420 120.752 120.200 0.220 0.000 2.392 70 E HA -0.096 nan 4.350 nan 0.000 0.264 70 E C -1.201 175.733 176.600 0.556 0.000 1.024 70 E CA 0.879 57.427 56.400 0.247 0.000 0.903 70 E CB 0.324 30.040 29.700 0.027 0.000 0.963 70 E HN -0.422 7.990 8.360 0.184 0.058 0.432 71 Y N 2.864 123.398 120.300 0.391 0.000 2.912 71 Y HA 0.166 nan 4.550 nan 0.000 0.250 71 Y C -1.847 174.351 175.900 0.498 0.000 1.073 71 Y CA 0.937 59.298 58.100 0.434 0.000 1.275 71 Y CB 3.272 41.902 38.460 0.285 0.000 1.470 71 Y HN 0.331 8.851 8.280 0.400 0.000 0.447 72 D N 0.096 120.624 120.400 0.214 0.000 2.381 72 D HA 0.306 nan 4.640 nan 0.000 0.235 72 D C 0.892 177.204 176.300 0.020 0.000 1.068 72 D CA -1.428 52.627 54.000 0.092 0.000 0.832 72 D CB 1.357 42.242 40.800 0.143 0.000 1.101 72 D HN -0.448 8.159 8.370 0.345 -0.029 0.515 73 L N 6.377 127.579 121.223 -0.034 0.000 2.141 73 L HA -0.166 nan 4.340 nan 0.000 0.209 73 L C 0.842 177.617 176.870 -0.158 0.000 1.094 73 L CA 1.667 56.382 54.840 -0.208 0.000 0.763 73 L CB -0.023 41.858 42.059 -0.296 0.000 0.908 73 L HN 1.096 9.269 8.230 0.089 0.111 0.437 74 R N -4.472 116.013 120.500 -0.024 0.000 2.323 74 R HA -0.064 nan 4.340 nan 0.000 0.198 74 R C -0.038 176.261 176.300 -0.001 0.000 0.988 74 R CA 0.599 56.681 56.100 -0.031 0.000 1.041 74 R CB 0.435 30.810 30.300 0.125 0.000 0.926 74 R HN -0.608 7.969 8.270 0.114 -0.239 0.476 75 R N -1.419 119.084 120.500 0.005 0.000 2.621 75 R HA 0.156 nan 4.340 nan 0.000 0.284 75 R C -2.109 174.175 176.300 -0.026 0.000 0.998 75 R CA -1.009 55.101 56.100 0.017 0.000 0.895 75 R CB 2.220 32.542 30.300 0.036 0.000 1.195 75 R HN -0.797 7.410 8.270 -0.009 0.058 0.450 76 W N 5.264 126.476 121.300 -0.147 0.000 2.332 76 W HA 0.072 nan 4.660 nan 0.000 0.306 76 W C -1.181 175.162 176.519 -0.294 0.000 1.149 76 W CA -0.675 56.544 57.345 -0.209 0.000 1.271 76 W CB 0.598 29.955 29.460 -0.173 0.000 1.243 76 W HN 0.346 8.627 8.180 0.169 0.000 0.459 77 E N 7.338 126.798 120.200 -1.234 0.000 2.212 77 E HA 0.118 nan 4.350 nan 0.000 0.270 77 E C 0.079 175.384 176.600 -2.158 0.000 0.956 77 E CA -1.816 53.658 56.400 -1.543 0.000 0.825 77 E CB 2.180 30.672 29.700 -2.014 0.000 1.167 77 E HN -0.000 7.920 8.360 -1.304 -0.343 0.400 78 K N 2.181 121.748 120.400 -1.389 0.000 2.280 78 K HA -0.215 nan 4.320 nan 0.000 0.202 78 K C -0.175 176.121 176.600 -0.506 0.000 1.047 78 K CA 2.515 58.329 56.287 -0.788 0.000 0.942 78 K CB -0.368 32.055 32.500 -0.128 0.000 0.739 78 K HN 0.682 8.322 8.250 -1.015 0.000 0.457 79 W N -5.218 115.868 121.300 -0.357 0.000 3.353 79 W HA 0.160 nan 4.660 nan 0.000 0.304 79 W C -0.863 175.529 176.519 -0.213 0.000 1.273 79 W CA -3.066 54.151 57.345 -0.214 0.000 1.773 79 W CB -0.968 28.397 29.460 -0.159 0.000 1.095 79 W HN -0.643 6.616 8.180 -1.449 0.051 0.676 80 E N 1.148 121.015 120.200 -0.555 0.000 2.223 80 E HA 0.012 nan 4.350 nan 0.000 0.282 80 E C -0.983 175.567 176.600 -0.082 0.000 1.046 80 E CA -0.398 55.803 56.400 -0.330 0.000 0.857 80 E CB 0.551 29.901 29.700 -0.582 0.000 1.055 80 E HN -0.699 6.987 8.360 -1.015 0.065 0.409 81 L N 7.499 128.725 121.223 0.005 0.000 2.276 81 L HA 0.341 nan 4.340 nan 0.000 0.286 81 L C -2.334 174.562 176.870 0.043 0.000 1.024 81 L CA -1.142 53.725 54.840 0.046 0.000 0.826 81 L CB 2.173 44.260 42.059 0.047 0.000 1.211 81 L HN 0.466 8.703 8.230 0.011 0.000 0.422 82 D N 7.892 128.325 120.400 0.055 0.000 2.280 82 D HA 0.423 nan 4.640 nan 0.000 0.243 82 D C -1.077 175.229 176.300 0.011 0.000 1.129 82 D CA 0.799 54.818 54.000 0.032 0.000 0.848 82 D CB 1.053 41.876 40.800 0.039 0.000 1.107 82 D HN 0.278 8.695 8.370 0.078 0.000 0.471 83 L N 3.657 124.878 121.223 -0.004 0.000 2.333 83 L HA 0.351 nan 4.340 nan 0.000 0.269 83 L C -1.376 175.469 176.870 -0.043 0.000 1.010 83 L CA -1.316 53.509 54.840 -0.025 0.000 0.818 83 L CB 4.038 46.081 42.059 -0.026 0.000 1.306 83 L HN 0.576 8.687 8.230 -0.000 0.119 0.430 84 D N 1.025 121.386 120.400 -0.065 0.000 2.303 84 D HA 0.243 nan 4.640 nan 0.000 0.236 84 D C -1.114 175.119 176.300 -0.112 0.000 1.068 84 D CA -1.486 52.468 54.000 -0.077 0.000 0.830 84 D CB 1.187 41.942 40.800 -0.074 0.000 1.109 84 D HN 0.250 8.578 8.370 -0.071 0.000 0.496 85 I N 4.864 125.371 120.570 -0.106 0.000 2.581 85 I HA -0.220 nan 4.170 nan 0.000 0.285 85 I C -0.182 175.831 176.117 -0.173 0.000 1.129 85 I CA 1.079 62.295 61.300 -0.139 0.000 1.397 85 I CB 0.101 38.038 38.000 -0.105 0.000 1.399 85 I HN 0.286 8.447 8.210 -0.083 0.000 0.537 86 K N 8.480 128.728 120.400 -0.253 0.000 1.991 86 K HA -0.159 nan 4.320 nan 0.000 0.207 86 K C 0.138 176.611 176.600 -0.213 0.000 1.045 86 K CA 1.674 57.811 56.287 -0.250 0.000 0.937 86 K CB 0.849 33.117 32.500 -0.386 0.000 0.720 86 K HN 0.321 8.377 8.250 -0.323 0.000 0.438 87 E N -2.293 117.749 120.200 -0.263 0.000 2.293 87 E HA 0.184 nan 4.350 nan 0.000 0.270 87 E C -2.064 174.211 176.600 -0.541 0.000 0.879 87 E CA -1.111 55.055 56.400 -0.389 0.000 0.756 87 E CB 3.501 32.926 29.700 -0.459 0.000 1.208 87 E HN -0.594 7.593 8.360 -0.288 0.000 0.428 88 V N 0.664 120.258 119.914 -0.533 0.000 2.667 88 V HA 0.645 nan 4.120 nan 0.000 0.308 88 V C -0.612 175.182 176.094 -0.501 0.000 1.048 88 V CA -0.935 61.145 62.300 -0.367 0.000 0.928 88 V CB 1.705 33.439 31.823 -0.149 0.000 1.004 88 V HN 0.377 8.299 8.190 -0.447 0.000 0.444 89 F N 4.526 124.507 119.950 0.051 0.000 2.824 89 F HA 0.229 nan 4.527 nan 0.000 0.375 89 F C -1.269 174.662 175.800 0.218 0.000 1.190 89 F CA -1.415 56.616 58.000 0.053 0.000 1.180 89 F CB 2.117 40.974 39.000 -0.239 0.000 1.477 89 F HN 0.166 8.518 8.300 0.086 0.000 0.542 90 V N 0.237 120.346 119.914 0.325 0.000 2.530 90 V HA 0.149 nan 4.120 nan 0.000 0.282 90 V C -0.484 175.804 176.094 0.323 0.000 1.048 90 V CA -2.072 60.381 62.300 0.255 0.000 0.997 90 V CB 0.310 32.189 31.823 0.094 0.000 0.987 90 V HN -0.139 8.197 8.190 0.243 0.000 0.477 91 H N 9.423 128.532 119.070 0.066 0.000 3.214 91 H HA -0.023 nan 4.556 nan 0.000 0.291 91 H C 0.907 176.237 175.328 0.004 0.000 0.926 91 H CA 0.987 56.872 56.048 -0.271 0.000 1.409 91 H CB 0.888 30.273 29.762 -0.627 0.000 1.406 91 H HN 0.598 8.980 8.280 0.169 0.000 0.561 92 P HA -0.178 nan 4.420 nan 0.000 0.222 92 P C -0.334 177.024 177.300 0.095 0.000 1.142 92 P CA 1.845 64.948 63.100 0.006 0.000 0.788 92 P CB -0.068 31.614 31.700 -0.031 0.000 0.767 93 N N -3.892 114.954 118.700 0.242 0.000 2.238 93 N HA 0.015 nan 4.740 nan 0.000 0.222 93 N C -1.077 174.570 175.510 0.227 0.000 1.133 93 N CA -0.664 52.530 53.050 0.240 0.000 0.854 93 N CB 0.972 39.607 38.487 0.246 0.000 1.041 93 N HN -0.528 8.060 8.380 0.424 0.047 0.510 94 Y N 3.258 123.643 120.300 0.142 0.000 2.511 94 Y HA -0.121 nan 4.550 nan 0.000 0.332 94 Y C -1.500 174.426 175.900 0.044 0.000 1.177 94 Y CA 0.871 59.009 58.100 0.063 0.000 1.422 94 Y CB 0.541 39.041 38.460 0.065 0.000 1.271 94 Y HN -0.278 8.087 8.280 0.403 0.156 0.550 95 S N 6.206 121.459 115.700 -0.744 0.000 2.498 95 S HA 0.289 nan 4.470 nan 0.000 0.317 95 S C -0.075 173.984 174.600 -0.903 0.000 1.090 95 S CA -2.300 55.509 58.200 -0.652 0.000 1.089 95 S CB 1.550 64.577 63.200 -0.288 0.000 0.997 95 S HN 0.497 8.505 8.310 -0.503 0.000 0.470 96 K N 8.796 128.774 120.400 -0.703 0.000 2.365 96 K HA -0.137 nan 4.320 nan 0.000 0.199 96 K C 0.627 177.084 176.600 -0.238 0.000 1.045 96 K CA 2.017 58.061 56.287 -0.405 0.000 0.962 96 K CB -0.137 32.259 32.500 -0.173 0.000 0.759 96 K HN 0.824 8.754 8.250 -0.533 0.000 0.469 97 S N -2.431 113.131 115.700 -0.230 0.000 2.414 97 S HA 0.004 nan 4.470 nan 0.000 0.227 97 S C 1.315 175.790 174.600 -0.209 0.000 1.022 97 S CA 1.981 60.075 58.200 -0.176 0.000 0.958 97 S CB 0.595 63.712 63.200 -0.138 0.000 0.797 97 S HN -0.446 7.674 8.310 -0.255 0.037 0.493 98 T N -4.642 109.769 114.554 -0.239 0.000 3.003 98 T HA 0.300 nan 4.350 nan 0.000 0.261 98 T C 0.044 174.544 174.700 -0.335 0.000 1.003 98 T CA -0.607 61.326 62.100 -0.279 0.000 0.917 98 T CB 1.174 69.929 68.868 -0.190 0.000 1.084 98 T HN -0.559 7.534 8.240 -0.246 0.000 0.522 99 T N 1.180 115.589 114.554 -0.242 0.000 4.194 99 T HA -0.422 nan 4.350 nan 0.000 0.339 99 T C -1.196 173.552 174.700 0.080 0.000 0.757 99 T CA 1.069 63.144 62.100 -0.041 0.000 1.931 99 T CB -1.581 67.158 68.868 -0.215 0.000 1.886 99 T HN 0.142 8.132 8.240 -0.275 0.086 0.878 100 D N 1.775 122.181 120.400 0.010 0.000 2.283 100 D HA 0.133 nan 4.640 nan 0.000 0.248 100 D C -0.282 176.118 176.300 0.166 0.000 1.072 100 D CA -0.957 53.097 54.000 0.090 0.000 0.929 100 D CB 1.446 42.258 40.800 0.019 0.000 1.182 100 D HN -0.748 7.538 8.370 -0.122 0.010 0.433 101 N N 0.788 119.572 118.700 0.140 0.000 2.725 101 N HA -0.456 nan 4.740 nan 0.000 0.251 101 N C -1.161 174.376 175.510 0.044 0.000 1.031 101 N CA 1.523 54.571 53.050 -0.004 0.000 0.720 101 N CB -0.661 37.742 38.487 -0.139 0.000 0.930 101 N HN 0.557 9.034 8.380 0.162 0.000 0.543 102 D N -0.954 119.519 120.400 0.121 0.000 2.671 102 D HA 0.002 nan 4.640 nan 0.000 0.228 102 D C -1.470 174.744 176.300 -0.143 0.000 1.102 102 D CA -0.269 53.773 54.000 0.070 0.000 1.044 102 D CB -0.754 40.192 40.800 0.243 0.000 1.113 102 D HN 0.139 8.606 8.370 0.162 0.000 0.480 103 I N 0.339 120.746 120.570 -0.273 0.000 2.571 103 I HA 0.259 nan 4.170 nan 0.000 0.289 103 I C -2.925 173.151 176.117 -0.069 0.000 1.115 103 I CA -1.213 59.947 61.300 -0.234 0.000 1.045 103 I CB 3.599 41.323 38.000 -0.460 0.000 1.238 103 I HN -0.338 7.657 8.210 -0.275 0.051 0.424 104 A N 8.125 130.969 122.820 0.040 0.000 2.350 104 A HA 0.921 nan 4.320 nan 0.000 0.324 104 A C -3.160 174.576 177.584 0.255 0.000 1.118 104 A CA -2.233 49.905 52.037 0.168 0.000 0.783 104 A CB 3.399 22.419 19.000 0.033 0.000 1.236 104 A HN 1.194 9.236 8.150 0.004 0.110 0.457 105 L N 2.822 124.251 121.223 0.344 0.000 2.316 105 L HA 0.768 nan 4.340 nan 0.000 0.280 105 L C -2.042 175.037 176.870 0.349 0.000 1.006 105 L CA -1.562 53.457 54.840 0.298 0.000 0.836 105 L CB 2.256 44.352 42.059 0.062 0.000 1.221 105 L HN 0.694 9.056 8.230 0.428 0.125 0.418 106 L N 5.815 127.203 121.223 0.276 0.000 2.289 106 L HA 0.482 nan 4.340 nan 0.000 0.285 106 L C -1.557 175.393 176.870 0.133 0.000 1.049 106 L CA -1.228 53.698 54.840 0.143 0.000 0.804 106 L CB 0.768 42.865 42.059 0.063 0.000 1.195 106 L HN 0.828 9.223 8.230 0.275 0.000 0.428 107 H N 5.808 124.718 119.070 -0.266 0.000 2.661 107 H HA 0.257 nan 4.556 nan 0.000 0.290 107 H C -1.063 173.970 175.328 -0.493 0.000 1.082 107 H CA -2.651 52.940 56.048 -0.763 0.000 1.234 107 H CB 1.591 30.797 29.762 -0.926 0.000 1.387 107 H HN 0.753 8.973 8.280 -0.101 0.000 0.476 108 L N 6.252 127.196 121.223 -0.465 0.000 2.543 108 L HA -0.364 nan 4.340 nan 0.000 0.285 108 L C -0.551 176.011 176.870 -0.513 0.000 1.236 108 L CA 0.664 55.284 54.840 -0.367 0.000 0.871 108 L CB 0.032 41.975 42.059 -0.193 0.000 1.121 108 L HN -0.054 7.857 8.230 -0.377 0.093 0.501 109 A N 1.655 124.276 122.820 -0.331 0.000 2.208 109 A HA -0.100 nan 4.320 nan 0.000 0.209 109 A C -0.955 176.510 177.584 -0.197 0.000 1.161 109 A CA 1.344 53.209 52.037 -0.286 0.000 0.782 109 A CB 0.554 19.439 19.000 -0.190 0.000 0.816 109 A HN 0.394 8.398 8.150 -0.243 0.000 0.477 110 Q N -2.205 117.496 119.800 -0.163 0.000 2.295 110 Q HA 0.289 nan 4.340 nan 0.000 0.268 110 Q C -3.076 172.883 176.000 -0.068 0.000 1.010 110 Q CA -3.252 52.495 55.803 -0.092 0.000 0.856 110 Q CB 3.305 32.007 28.738 -0.059 0.000 1.349 110 Q HN -0.607 7.487 8.270 -0.182 0.067 0.412 111 P HA -0.016 nan 4.420 nan 0.000 0.266 111 P C -1.401 175.898 177.300 -0.001 0.000 1.215 111 P CA 0.013 63.111 63.100 -0.003 0.000 0.763 111 P CB 0.151 31.864 31.700 0.021 0.000 0.806 112 A N 6.074 128.898 122.820 0.007 0.000 2.450 112 A HA 0.055 nan 4.320 nan 0.000 0.255 112 A C -0.136 177.458 177.584 0.016 0.000 1.096 112 A CA 0.375 52.422 52.037 0.017 0.000 0.778 112 A CB 0.915 19.935 19.000 0.033 0.000 1.031 112 A HN 0.640 8.687 8.150 0.011 0.110 0.494 113 T N 4.971 119.538 114.554 0.020 0.000 2.769 113 T HA -0.087 nan 4.350 nan 0.000 0.293 113 T C -0.358 174.355 174.700 0.021 0.000 0.931 113 T CA 0.533 62.645 62.100 0.019 0.000 1.139 113 T CB -0.115 68.766 68.868 0.023 0.000 0.881 113 T HN 0.056 8.310 8.240 0.023 0.000 0.532 114 L N 7.363 128.596 121.223 0.016 0.000 2.380 114 L HA 0.141 nan 4.340 nan 0.000 0.273 114 L C -0.469 176.406 176.870 0.008 0.000 1.138 114 L CA 0.231 55.081 54.840 0.017 0.000 0.832 114 L CB -0.012 42.058 42.059 0.018 0.000 1.124 114 L HN 0.331 8.568 8.230 0.012 0.000 0.454 115 S N 4.094 119.793 115.700 -0.002 0.000 2.790 115 S HA 0.269 nan 4.470 nan 0.000 0.292 115 S C 0.221 174.792 174.600 -0.048 0.000 1.197 115 S CA -0.447 57.740 58.200 -0.022 0.000 0.851 115 S CB 2.115 65.301 63.200 -0.023 0.000 1.217 115 S HN 0.055 8.248 8.310 -0.000 0.118 0.526 116 Q N -0.842 118.913 119.800 -0.074 0.000 2.439 116 Q HA -0.107 nan 4.340 nan 0.000 0.211 116 Q C 0.591 176.498 176.000 -0.154 0.000 0.978 116 Q CA 2.329 58.068 55.803 -0.106 0.000 0.897 116 Q CB -0.388 28.276 28.738 -0.123 0.000 0.956 116 Q HN 0.504 8.732 8.270 -0.070 0.000 0.483 117 T N -6.218 108.243 114.554 -0.154 0.000 3.043 117 T HA 0.237 nan 4.350 nan 0.000 0.272 117 T C -0.691 173.935 174.700 -0.124 0.000 0.990 117 T CA -0.510 61.476 62.100 -0.191 0.000 0.897 117 T CB 1.914 70.617 68.868 -0.274 0.000 1.111 117 T HN -0.385 7.726 8.240 -0.117 0.059 0.529 118 I N 3.285 123.812 120.570 -0.071 0.000 2.796 118 I HA 0.238 nan 4.170 nan 0.000 0.277 118 I C -1.799 174.326 176.117 0.013 0.000 1.331 118 I CA -0.415 60.873 61.300 -0.020 0.000 0.983 118 I CB 1.807 39.820 38.000 0.021 0.000 1.410 118 I HN -0.514 7.526 8.210 -0.067 0.129 0.561 119 V N -1.030 118.897 119.914 0.022 0.000 2.769 119 V HA 0.582 nan 4.120 nan 0.000 0.312 119 V C -2.401 173.853 176.094 0.267 0.000 1.058 119 V CA -4.427 57.944 62.300 0.118 0.000 0.952 119 V CB 1.188 33.087 31.823 0.127 0.000 1.019 119 V HN -0.364 7.792 8.190 -0.056 0.000 0.445 120 P HA 0.317 nan 4.420 nan 0.000 0.286 120 P C -1.255 176.230 177.300 0.308 0.000 1.261 120 P CA -1.059 62.227 63.100 0.309 0.000 0.821 120 P CB 1.187 33.007 31.700 0.200 0.000 1.013 121 I N 1.704 122.385 120.570 0.184 0.000 2.882 121 I HA -0.058 nan 4.170 nan 0.000 0.286 121 I C -0.075 175.987 176.117 -0.091 0.000 1.139 121 I CA -0.623 60.507 61.300 -0.283 0.000 1.379 121 I CB 1.744 39.403 38.000 -0.569 0.000 1.410 121 I HN -0.173 8.214 8.210 0.296 0.000 0.594 122 C N 7.418 126.628 119.300 -0.151 0.000 2.365 122 C HA 0.268 nan 4.460 nan 0.000 0.351 122 C C -0.969 174.120 174.990 0.165 0.000 1.240 122 C CA -0.682 58.336 59.018 0.001 0.000 2.062 122 C CB 0.220 27.865 27.740 -0.157 0.000 2.387 122 C HN -0.044 8.008 8.230 -0.296 0.000 0.537 123 L N 3.460 124.816 121.223 0.222 0.000 2.312 123 L HA 0.446 nan 4.340 nan 0.000 0.281 123 L C -1.736 175.295 176.870 0.268 0.000 1.070 123 L CA -2.011 52.962 54.840 0.222 0.000 0.805 123 L CB 0.275 42.451 42.059 0.195 0.000 1.174 123 L HN 0.383 8.735 8.230 0.203 0.000 0.434 124 P HA 0.245 nan 4.420 nan 0.000 0.285 124 P C -1.487 175.768 177.300 -0.076 0.000 1.280 124 P CA -1.133 61.906 63.100 -0.103 0.000 0.862 124 P CB 0.965 32.447 31.700 -0.362 0.000 1.153 125 D N -1.585 118.720 120.400 -0.159 0.000 2.363 125 D HA -0.118 nan 4.640 nan 0.000 0.240 125 D C 1.373 177.603 176.300 -0.117 0.000 1.236 125 D CA -0.059 53.878 54.000 -0.105 0.000 0.927 125 D CB 1.342 42.062 40.800 -0.133 0.000 1.150 125 D HN 0.066 8.275 8.370 -0.268 0.000 0.458 126 S N 3.131 118.783 115.700 -0.079 0.000 2.368 126 S HA -0.181 nan 4.470 nan 0.000 0.224 126 S C 0.198 174.727 174.600 -0.118 0.000 1.029 126 S CA 2.508 60.660 58.200 -0.081 0.000 0.988 126 S CB 0.209 63.375 63.200 -0.056 0.000 0.838 126 S HN 0.216 8.490 8.310 -0.060 0.000 0.462 127 G N -1.773 106.952 108.800 -0.125 0.000 2.335 127 G HA2 -0.023 nan 3.960 nan 0.000 0.268 127 G HA3 -0.023 nan 3.960 nan 0.000 0.268 127 G C -0.474 174.302 174.900 -0.207 0.000 1.228 127 G CA 0.712 45.727 45.100 -0.141 0.000 0.968 127 G HN -0.647 7.798 8.290 -0.108 -0.220 0.459 128 R N 2.065 122.477 120.500 -0.147 0.000 2.335 128 R HA -0.347 nan 4.340 nan 0.000 0.383 128 R C 2.628 178.841 176.300 -0.146 0.000 0.277 128 R CA 0.481 56.499 56.100 -0.137 0.000 1.417 128 R CB -1.412 28.800 30.300 -0.146 0.000 1.847 128 R HN 0.397 8.567 8.270 -0.167 0.000 0.222 129 L N -1.007 120.078 121.223 -0.230 0.000 2.786 129 L HA -0.439 nan 4.340 nan 0.000 0.203 129 L C 1.309 178.116 176.870 -0.105 0.000 1.116 129 L CA 2.265 57.009 54.840 -0.160 0.000 0.843 129 L CB -1.061 40.886 42.059 -0.186 0.000 0.931 129 L HN 0.643 8.673 8.230 -0.335 0.000 0.447 130 N N -3.441 115.195 118.700 -0.106 0.000 2.322 130 N HA 0.067 nan 4.740 nan 0.000 0.194 130 N C -1.210 174.259 175.510 -0.067 0.000 1.126 130 N CA -0.039 52.966 53.050 -0.075 0.000 0.845 130 N CB -0.214 38.232 38.487 -0.068 0.000 0.976 130 N HN 0.105 8.308 8.380 -0.131 0.098 0.475 131 Q N 0.871 120.627 119.800 -0.074 0.000 2.293 131 Q HA -0.001 nan 4.340 nan 0.000 0.251 131 Q C -0.780 175.189 176.000 -0.051 0.000 0.930 131 Q CA -0.444 55.324 55.803 -0.059 0.000 0.893 131 Q CB 1.350 30.052 28.738 -0.059 0.000 1.215 131 Q HN -0.636 7.380 8.270 -0.087 0.202 0.425 132 A N 4.790 127.584 122.820 -0.044 0.000 2.524 132 A HA -0.199 nan 4.320 nan 0.000 0.250 132 A C 0.142 177.704 177.584 -0.037 0.000 1.078 132 A CA 0.873 52.882 52.037 -0.047 0.000 0.761 132 A CB -0.546 18.430 19.000 -0.041 0.000 1.012 132 A HN 0.340 8.466 8.150 -0.040 0.000 0.500 133 G N 3.216 111.992 108.800 -0.040 0.000 2.253 133 G HA2 -0.345 nan 3.960 nan 0.000 0.209 133 G HA3 -0.345 nan 3.960 nan 0.000 0.209 133 G C -0.671 174.219 174.900 -0.016 0.000 0.997 133 G CA -0.384 44.703 45.100 -0.022 0.000 0.640 133 G HN 0.685 8.834 8.290 -0.054 0.109 0.496 134 Q N 2.459 122.244 119.800 -0.026 0.000 2.255 134 Q HA -0.167 nan 4.340 nan 0.000 0.280 134 Q C -0.749 175.245 176.000 -0.010 0.000 1.068 134 Q CA -0.012 55.781 55.803 -0.018 0.000 0.911 134 Q CB 0.594 29.311 28.738 -0.036 0.000 1.157 134 Q HN -0.562 7.622 8.270 -0.037 0.064 0.380 135 E N 7.278 127.486 120.200 0.014 0.000 2.259 135 E HA 0.293 nan 4.350 nan 0.000 0.281 135 E C -0.921 175.711 176.600 0.054 0.000 1.037 135 E CA -0.303 56.117 56.400 0.033 0.000 0.854 135 E CB 1.387 31.119 29.700 0.054 0.000 1.051 135 E HN 0.220 8.592 8.360 0.020 0.000 0.409 136 T N 1.384 115.968 114.554 0.050 0.000 2.910 136 T HA 0.817 nan 4.350 nan 0.000 0.287 136 T C -1.895 172.878 174.700 0.122 0.000 1.050 136 T CA -2.825 59.324 62.100 0.082 0.000 1.011 136 T CB 2.883 71.746 68.868 -0.008 0.000 1.195 136 T HN 0.880 9.017 8.240 0.024 0.118 0.540 137 L N 0.410 121.732 121.223 0.166 0.000 2.349 137 L HA 0.715 nan 4.340 nan 0.000 0.278 137 L C -1.698 175.252 176.870 0.135 0.000 0.996 137 L CA -0.727 54.219 54.840 0.176 0.000 0.825 137 L CB 3.369 45.526 42.059 0.164 0.000 1.243 137 L HN 0.795 9.024 8.230 0.187 0.114 0.412 138 V N 5.910 125.907 119.914 0.139 0.000 2.513 138 V HA 0.644 nan 4.120 nan 0.000 0.299 138 V C -1.265 174.917 176.094 0.146 0.000 1.035 138 V CA -1.813 60.572 62.300 0.142 0.000 0.889 138 V CB 2.151 34.081 31.823 0.179 0.000 0.988 138 V HN 0.918 9.204 8.190 0.160 0.000 0.440 139 T N 2.509 117.131 114.554 0.113 0.000 2.912 139 T HA 0.819 nan 4.350 nan 0.000 0.288 139 T C -0.809 173.876 174.700 -0.025 0.000 1.030 139 T CA -2.651 59.465 62.100 0.027 0.000 1.020 139 T CB 2.542 71.382 68.868 -0.048 0.000 1.056 139 T HN -0.086 8.231 8.240 0.129 0.000 0.480 140 G N -0.018 108.691 108.800 -0.152 0.000 2.368 140 G HA2 0.369 nan 3.960 nan 0.000 0.293 140 G HA3 0.369 nan 3.960 nan 0.000 0.293 140 G C -2.141 172.667 174.900 -0.153 0.000 1.467 140 G CA 0.399 45.435 45.100 -0.107 0.000 0.804 140 G HN -0.013 8.154 8.290 -0.204 0.000 0.535 141 W N -0.213 121.129 121.300 0.070 0.000 3.008 141 W HA 0.365 nan 4.660 nan 0.000 0.355 141 W C 0.269 176.779 176.519 -0.015 0.000 1.095 141 W CA -0.900 56.474 57.345 0.049 0.000 1.738 141 W CB 1.254 30.731 29.460 0.028 0.000 1.091 141 W HN 0.574 9.014 8.180 0.434 0.000 0.574 142 G N -1.321 107.604 108.800 0.209 0.000 2.771 142 G HA2 -0.225 nan 3.960 nan 0.000 0.242 142 G HA3 -0.225 nan 3.960 nan 0.000 0.242 142 G C -0.319 174.592 174.900 0.019 0.000 1.233 142 G CA -0.117 45.044 45.100 0.102 0.000 0.858 142 G HN -0.445 8.160 8.290 0.224 -0.181 0.591 143 Y N -0.299 120.043 120.300 0.069 0.000 2.802 143 Y HA -0.293 nan 4.550 nan 0.000 0.333 143 Y C 0.676 176.634 175.900 0.098 0.000 1.244 143 Y CA 1.770 59.879 58.100 0.015 0.000 1.558 143 Y CB -0.138 38.343 38.460 0.036 0.000 1.233 143 Y HN -0.225 8.154 8.280 0.164 0.000 0.547 144 H N 3.288 122.452 119.070 0.157 0.000 2.309 144 H HA 0.032 nan 4.556 nan 0.000 0.341 144 H C -0.460 174.919 175.328 0.086 0.000 1.677 144 H CA -0.964 55.129 56.048 0.075 0.000 1.440 144 H CB 1.185 30.955 29.762 0.012 0.000 1.693 144 H HN 0.109 8.368 8.280 -0.034 0.000 0.608 145 S N -1.280 114.532 115.700 0.187 0.000 2.589 145 S HA -0.083 nan 4.470 nan 0.000 0.265 145 S C -0.006 174.652 174.600 0.097 0.000 1.342 145 S CA -0.208 58.052 58.200 0.100 0.000 1.005 145 S CB 0.435 63.663 63.200 0.046 0.000 0.909 145 S HN 0.272 8.679 8.310 0.163 0.000 0.555 146 S N 5.482 121.218 115.700 0.060 0.000 3.983 146 S HA 0.016 nan 4.470 nan 0.000 0.194 146 S C -0.895 173.727 174.600 0.036 0.000 1.464 146 S CA -0.031 58.196 58.200 0.046 0.000 1.021 146 S CB -0.700 62.514 63.200 0.023 0.000 1.424 146 S HN 0.369 8.707 8.310 0.047 0.000 0.473 147 R N 2.272 122.797 120.500 0.042 0.000 2.720 147 R HA 0.214 nan 4.340 nan 0.000 0.272 147 R C 0.539 176.856 176.300 0.028 0.000 0.991 147 R CA -1.842 54.275 56.100 0.028 0.000 1.010 147 R CB 0.532 30.845 30.300 0.022 0.000 1.141 147 R HN -0.667 7.576 8.270 0.058 0.062 0.494 148 E N 3.084 123.297 120.200 0.020 0.000 2.424 148 E HA 0.049 nan 4.350 nan 0.000 0.237 148 E C 0.405 177.016 176.600 0.018 0.000 1.381 148 E CA 0.199 56.611 56.400 0.019 0.000 1.587 148 E CB -1.151 28.558 29.700 0.015 0.000 1.398 148 E HN 0.270 8.640 8.360 0.016 0.000 0.439 149 R N 1.029 121.542 120.500 0.021 0.000 2.080 149 R HA -0.244 nan 4.340 nan 0.000 0.236 149 R C -0.330 175.992 176.300 0.037 0.000 1.137 149 R CA 1.791 57.908 56.100 0.029 0.000 0.943 149 R CB 0.152 30.472 30.300 0.033 0.000 0.846 149 R HN 0.094 8.376 8.270 0.020 0.000 0.431 150 N N -4.962 113.762 118.700 0.041 0.000 2.815 150 N HA 0.056 nan 4.740 nan 0.000 0.212 150 N C -2.120 173.424 175.510 0.057 0.000 1.306 150 N CA 0.353 53.436 53.050 0.054 0.000 1.744 150 N CB 0.758 39.285 38.487 0.067 0.000 1.438 150 N HN 0.032 8.434 8.380 0.037 0.000 0.632 151 R N -1.103 119.414 120.500 0.029 0.000 2.422 151 R HA 0.252 nan 4.340 nan 0.000 0.307 151 R C -1.452 174.826 176.300 -0.037 0.000 1.004 151 R CA -0.650 55.459 56.100 0.015 0.000 0.882 151 R CB 0.229 30.542 30.300 0.022 0.000 1.164 151 R HN -0.351 7.929 8.270 0.018 0.000 0.489 152 T N 1.973 116.468 114.554 -0.098 0.000 3.434 152 T HA 0.243 nan 4.350 nan 0.000 0.279 152 T C -0.333 174.107 174.700 -0.433 0.000 0.955 152 T CA 0.638 62.553 62.100 -0.308 0.000 1.048 152 T CB 1.004 69.524 68.868 -0.581 0.000 1.186 152 T HN 0.384 8.600 8.240 -0.040 0.000 0.485 153 F N 4.103 124.093 119.950 0.067 0.000 2.611 153 F HA 0.336 nan 4.527 nan 0.000 0.321 153 F C -2.134 173.765 175.800 0.165 0.000 1.208 153 F CA -1.775 56.276 58.000 0.086 0.000 1.249 153 F CB -0.948 38.033 39.000 -0.032 0.000 1.514 153 F HN -0.060 8.218 8.300 -0.037 0.000 0.561 154 V N 1.272 121.316 119.914 0.218 0.000 2.555 154 V HA 0.483 nan 4.120 nan 0.000 0.302 154 V C -1.558 174.487 176.094 -0.080 0.000 1.038 154 V CA -2.119 60.173 62.300 -0.012 0.000 0.887 154 V CB 3.262 34.972 31.823 -0.189 0.000 0.991 154 V HN -0.676 7.538 8.190 0.156 0.070 0.434 155 L N 7.552 128.549 121.223 -0.378 0.000 2.601 155 L HA -0.127 nan 4.340 nan 0.000 0.277 155 L C -1.596 175.074 176.870 -0.334 0.000 1.219 155 L CA 0.982 55.336 54.840 -0.811 0.000 0.915 155 L CB 0.478 42.065 42.059 -0.787 0.000 1.160 155 L HN 0.113 8.166 8.230 -0.295 0.000 0.494 156 N N 5.334 123.870 118.700 -0.274 0.000 2.471 156 N HA 0.793 nan 4.740 nan 0.000 0.288 156 N C -1.820 173.689 175.510 -0.002 0.000 1.220 156 N CA -0.977 52.009 53.050 -0.108 0.000 0.893 156 N CB 3.580 41.975 38.487 -0.154 0.000 1.256 156 N HN 0.003 8.144 8.380 -0.398 0.000 0.534 157 F N -3.808 116.078 119.950 -0.106 0.000 2.601 157 F HA 0.951 nan 4.527 nan 0.000 0.309 157 F C -2.439 173.342 175.800 -0.033 0.000 1.089 157 F CA -1.986 55.974 58.000 -0.067 0.000 0.940 157 F CB 3.827 42.788 39.000 -0.066 0.000 1.273 157 F HN 0.864 8.883 8.300 -0.289 0.108 0.450 158 I N -5.041 115.562 120.570 0.056 0.000 2.545 158 I HA 0.552 nan 4.170 nan 0.000 0.292 158 I C -2.169 174.038 176.117 0.150 0.000 1.040 158 I CA -1.562 59.731 61.300 -0.013 0.000 1.068 158 I CB 3.957 41.964 38.000 0.011 0.000 1.251 158 I HN 0.835 9.155 8.210 0.184 0.000 0.424 159 K N 7.559 128.039 120.400 0.133 0.000 2.334 159 K HA 0.481 nan 4.320 nan 0.000 0.265 159 K C -1.448 175.206 176.600 0.091 0.000 1.039 159 K CA -0.869 55.519 56.287 0.168 0.000 0.920 159 K CB 0.595 33.227 32.500 0.220 0.000 1.160 159 K HN 0.311 8.589 8.250 0.047 0.000 0.451 160 I N 0.695 121.304 120.570 0.065 0.000 2.934 160 I HA 0.711 nan 4.170 nan 0.000 0.306 160 I C -2.791 173.329 176.117 0.006 0.000 1.110 160 I CA -3.791 57.530 61.300 0.035 0.000 1.019 160 I CB 3.163 41.181 38.000 0.029 0.000 1.227 160 I HN 0.547 8.796 8.210 0.065 0.000 0.434 161 P HA 0.421 nan 4.420 nan 0.000 0.293 161 P C -1.352 175.906 177.300 -0.069 0.000 1.291 161 P CA -1.456 61.630 63.100 -0.022 0.000 0.867 161 P CB 0.901 32.599 31.700 -0.003 0.000 1.074 162 V N 2.108 121.972 119.914 -0.084 0.000 2.585 162 V HA 0.065 nan 4.120 nan 0.000 0.296 162 V C -0.098 175.917 176.094 -0.132 0.000 1.035 162 V CA 1.240 63.470 62.300 -0.116 0.000 1.084 162 V CB -0.752 31.015 31.823 -0.094 0.000 0.953 162 V HN 0.510 8.548 8.190 -0.063 0.115 0.483 163 V N 8.023 127.812 119.914 -0.208 0.000 2.612 163 V HA 0.453 nan 4.120 nan 0.000 0.301 163 V C -2.248 173.717 176.094 -0.216 0.000 1.046 163 V CA -3.908 58.214 62.300 -0.296 0.000 0.946 163 V CB 3.202 34.601 31.823 -0.706 0.000 1.003 163 V HN 0.775 8.725 8.190 -0.216 0.110 0.459 164 P HA 0.180 nan 4.420 nan 0.000 0.268 164 P C -0.256 177.016 177.300 -0.047 0.000 1.204 164 P CA 0.208 63.269 63.100 -0.065 0.000 0.768 164 P CB 0.834 32.513 31.700 -0.034 0.000 0.842 165 H N 5.892 124.923 119.070 -0.064 0.000 2.265 165 H HA -0.511 nan 4.556 nan 0.000 0.293 165 H C 1.768 177.092 175.328 -0.006 0.000 1.089 165 H CA 5.365 61.393 56.048 -0.034 0.000 1.244 165 H CB 0.208 29.961 29.762 -0.015 0.000 1.355 165 H HN 0.616 8.969 8.280 0.122 0.000 0.485 166 N N -2.923 115.864 118.700 0.146 0.000 2.149 166 N HA -0.307 nan 4.740 nan 0.000 0.188 166 N C 2.635 178.166 175.510 0.034 0.000 1.019 166 N CA 3.402 56.512 53.050 0.100 0.000 0.857 166 N CB -0.948 37.600 38.487 0.103 0.000 0.997 166 N HN 0.481 8.976 8.380 0.193 0.000 0.426 167 E N 0.891 121.105 120.200 0.024 0.000 2.077 167 E HA -0.222 nan 4.350 nan 0.000 0.193 167 E C 2.032 178.695 176.600 0.106 0.000 0.989 167 E CA 2.909 59.347 56.400 0.063 0.000 0.800 167 E CB -0.326 29.404 29.700 0.049 0.000 0.746 167 E HN -0.516 7.844 8.360 0.013 0.007 0.452 168 c N 0.402 118.995 118.600 -0.012 0.000 2.413 168 c HA -0.288 nan 4.570 nan 0.000 0.276 168 c C 2.040 176.151 174.090 0.034 0.000 1.236 168 c CA 4.106 60.456 56.329 0.035 0.000 1.735 168 c CB -1.559 40.859 42.510 -0.154 0.000 2.031 168 c HN -0.224 7.943 8.230 -0.105 0.000 0.474 169 S N 0.037 115.693 115.700 -0.074 0.000 2.383 169 S HA -0.310 nan 4.470 nan 0.000 0.229 169 S C 1.734 176.364 174.600 0.051 0.000 1.030 169 S CA 3.389 61.576 58.200 -0.021 0.000 1.002 169 S CB -0.355 62.821 63.200 -0.041 0.000 0.829 169 S HN -0.011 8.197 8.310 -0.169 0.000 0.467 170 E N -0.833 119.405 120.200 0.062 0.000 2.106 170 E HA -0.206 nan 4.350 nan 0.000 0.192 170 E C 1.370 178.019 176.600 0.083 0.000 0.984 170 E CA 2.199 58.642 56.400 0.071 0.000 0.806 170 E CB 0.458 30.202 29.700 0.074 0.000 0.750 170 E HN -0.409 7.894 8.360 0.056 0.090 0.458 171 V N -7.703 112.277 119.914 0.109 0.000 3.174 171 V HA 0.144 nan 4.120 nan 0.000 0.254 171 V C 0.376 176.536 176.094 0.111 0.000 1.120 171 V CA 0.348 62.709 62.300 0.100 0.000 1.114 171 V CB 0.455 32.310 31.823 0.054 0.000 0.756 171 V HN -0.730 7.453 8.190 0.136 0.089 0.467 172 M N -0.750 118.925 119.600 0.125 0.000 2.249 172 M HA 0.172 nan 4.480 nan 0.000 0.351 172 M C 0.114 176.509 176.300 0.158 0.000 1.180 172 M CA -1.590 53.806 55.300 0.160 0.000 1.127 172 M CB -0.482 32.244 32.600 0.210 0.000 1.546 172 M HN -0.331 8.033 8.290 0.124 0.000 0.461 173 S N 2.633 118.429 115.700 0.160 0.000 2.387 173 S HA -0.114 nan 4.470 nan 0.000 0.226 173 S C 0.514 175.174 174.600 0.100 0.000 1.026 173 S CA 1.629 59.895 58.200 0.110 0.000 0.972 173 S CB 1.160 64.414 63.200 0.090 0.000 0.814 173 S HN 0.339 9.199 8.310 0.179 -0.442 0.477 174 N N 0.858 119.646 118.700 0.146 0.000 2.434 174 N HA 0.082 nan 4.740 nan 0.000 0.266 174 N C -1.127 174.474 175.510 0.152 0.000 1.223 174 N CA -0.033 53.047 53.050 0.050 0.000 0.972 174 N CB 1.087 39.446 38.487 -0.213 0.000 1.207 174 N HN -0.457 8.377 8.380 0.239 -0.311 0.525 175 M N -0.057 119.576 119.600 0.056 0.000 2.184 175 M HA 0.027 nan 4.480 nan 0.000 0.351 175 M C -0.223 176.231 176.300 0.255 0.000 1.395 175 M CA 0.172 55.543 55.300 0.119 0.000 1.117 175 M CB 0.236 32.867 32.600 0.052 0.000 1.708 175 M HN 0.042 8.296 8.290 -0.061 0.000 0.468 176 V N 6.105 126.166 119.914 0.246 0.000 2.320 176 V HA 0.163 nan 4.120 nan 0.000 0.265 176 V C -0.723 175.536 176.094 0.275 0.000 1.048 176 V CA -1.274 61.176 62.300 0.251 0.000 0.865 176 V CB -1.556 30.252 31.823 -0.024 0.000 1.043 176 V HN 0.353 8.641 8.190 0.165 0.000 0.474 177 S N 5.728 121.608 115.700 0.300 0.000 2.652 177 S HA 0.075 nan 4.470 nan 0.000 0.267 177 S C 0.928 175.704 174.600 0.295 0.000 1.201 177 S CA -0.738 57.621 58.200 0.265 0.000 0.996 177 S CB 2.018 65.317 63.200 0.164 0.000 1.054 177 S HN -0.602 7.897 8.310 0.314 0.000 0.561 178 E N -0.355 119.917 120.200 0.121 0.000 2.502 178 E HA -0.050 nan 4.350 nan 0.000 0.194 178 E C 0.418 177.037 176.600 0.032 0.000 1.062 178 E CA 1.154 57.564 56.400 0.017 0.000 0.867 178 E CB -0.937 28.710 29.700 -0.089 0.000 0.888 178 E HN 0.524 8.932 8.360 0.080 0.000 0.510 179 N N -0.956 117.796 118.700 0.087 0.000 2.238 179 N HA 0.128 nan 4.740 nan 0.000 0.222 179 N C -1.331 174.289 175.510 0.185 0.000 1.133 179 N CA -0.133 52.974 53.050 0.095 0.000 0.854 179 N CB 1.118 39.683 38.487 0.130 0.000 1.041 179 N HN -0.183 8.195 8.380 0.127 0.078 0.510 180 M N -1.159 118.554 119.600 0.188 0.000 2.530 180 M HA 0.500 nan 4.480 nan 0.000 0.307 180 M C -2.618 173.779 176.300 0.162 0.000 1.161 180 M CA -0.473 54.947 55.300 0.200 0.000 0.903 180 M CB 4.237 36.986 32.600 0.247 0.000 1.711 180 M HN -0.692 7.601 8.290 0.179 0.105 0.451 181 L N 0.402 121.702 121.223 0.129 0.000 2.410 181 L HA 0.592 nan 4.340 nan 0.000 0.270 181 L C -2.851 174.071 176.870 0.087 0.000 0.983 181 L CA -1.937 52.958 54.840 0.092 0.000 0.822 181 L CB 3.891 46.005 42.059 0.091 0.000 1.285 181 L HN 0.739 9.053 8.230 0.140 0.000 0.409 182 c N 4.518 123.121 118.600 0.005 0.000 2.493 182 c HA 0.959 nan 4.570 nan 0.000 0.326 182 c C -2.056 171.987 174.090 -0.079 0.000 1.200 182 c CA -2.043 54.281 56.329 -0.008 0.000 1.739 182 c CB 2.954 45.368 42.510 -0.159 0.000 2.300 182 c HN 0.884 9.093 8.230 -0.035 0.000 0.500 183 A N 1.821 124.647 122.820 0.010 0.000 2.488 183 A HA 0.913 nan 4.320 nan 0.000 0.298 183 A C -2.682 174.958 177.584 0.094 0.000 1.044 183 A CA -0.343 51.649 52.037 -0.075 0.000 0.693 183 A CB 3.242 22.103 19.000 -0.232 0.000 1.272 183 A HN 0.585 8.863 8.150 0.214 0.000 0.402 184 I N 2.144 122.822 120.570 0.179 0.000 2.354 184 I HA 0.211 nan 4.170 nan 0.000 0.286 184 I C -0.314 175.854 176.117 0.086 0.000 1.007 184 I CA -1.181 60.201 61.300 0.137 0.000 1.167 184 I CB 1.868 39.913 38.000 0.075 0.000 1.320 184 I HN 0.187 8.479 8.210 0.135 0.000 0.458 185 L N 8.487 129.762 121.223 0.087 0.000 2.874 185 L HA -0.287 nan 4.340 nan 0.000 0.270 185 L C -0.181 176.684 176.870 -0.008 0.000 1.404 185 L CA 1.146 55.966 54.840 -0.034 0.000 1.192 185 L CB -1.347 40.684 42.059 -0.046 0.000 1.415 185 L HN 0.379 8.721 8.230 0.186 0.000 0.443 186 D N 1.086 121.481 120.400 -0.008 0.000 10.542 186 D HA -0.223 nan 4.640 nan 0.000 0.341 186 D C -1.380 174.911 176.300 -0.015 0.000 3.143 186 D CA 0.838 54.836 54.000 -0.004 0.000 2.650 186 D CB 0.253 41.059 40.800 0.011 0.000 1.264 186 D HN -0.026 8.339 8.370 -0.008 0.000 0.951 187 R N -1.786 118.706 120.500 -0.013 0.000 2.472 187 R HA 0.200 nan 4.340 nan 0.000 0.279 187 R C -0.402 175.893 176.300 -0.009 0.000 0.953 187 R CA -0.302 55.788 56.100 -0.017 0.000 1.088 187 R CB 1.121 31.411 30.300 -0.016 0.000 1.197 187 R HN 0.382 8.645 8.270 -0.012 0.000 0.536 188 Q N 0.967 120.766 119.800 -0.002 0.000 2.281 188 Q HA -0.208 nan 4.340 nan 0.000 0.267 188 Q C -1.134 174.890 176.000 0.040 0.000 1.053 188 Q CA 1.095 56.901 55.803 0.005 0.000 0.905 188 Q CB 0.081 28.820 28.738 0.001 0.000 1.195 188 Q HN -0.745 7.753 8.270 0.000 -0.227 0.398 189 D N 2.413 122.842 120.400 0.049 0.000 2.671 189 D HA 0.289 nan 4.640 nan 0.000 0.273 189 D C -2.465 173.889 176.300 0.091 0.000 1.264 189 D CA -0.815 53.235 54.000 0.084 0.000 0.788 189 D CB 3.753 44.583 40.800 0.050 0.000 1.324 189 D HN -0.470 7.920 8.370 0.033 0.000 0.424 190 A N -0.846 122.037 122.820 0.104 0.000 2.249 190 A HA 0.688 nan 4.320 nan 0.000 0.281 190 A C -1.711 175.925 177.584 0.087 0.000 1.127 190 A CA -0.888 51.208 52.037 0.098 0.000 0.833 190 A CB 1.652 20.691 19.000 0.066 0.000 1.140 190 A HN 0.302 8.517 8.150 0.107 0.000 0.502 191 c N -3.592 115.078 118.600 0.116 0.000 3.255 191 c HA 0.188 nan 4.570 nan 0.000 0.370 191 c C -1.266 172.932 174.090 0.181 0.000 1.823 191 c CA -1.048 55.364 56.329 0.138 0.000 1.131 191 c CB 2.565 45.175 42.510 0.165 0.000 2.141 191 c HN -0.174 8.301 8.230 0.127 -0.169 0.419 192 E N 1.929 122.266 120.200 0.228 0.000 2.529 192 E HA -0.182 nan 4.350 nan 0.000 0.259 192 E C 1.086 177.864 176.600 0.297 0.000 0.966 192 E CA 1.610 58.180 56.400 0.283 0.000 0.937 192 E CB -0.069 29.838 29.700 0.345 0.000 0.923 192 E HN 0.735 9.220 8.360 0.207 0.000 0.468 193 G N 5.470 114.408 108.800 0.229 0.000 2.199 193 G HA2 -0.353 nan 3.960 nan 0.000 0.254 193 G HA3 -0.353 nan 3.960 nan 0.000 0.254 193 G C -0.275 174.730 174.900 0.176 0.000 0.982 193 G CA 0.938 46.142 45.100 0.173 0.000 0.632 193 G HN 0.776 9.202 8.290 0.226 0.000 0.529 194 D N 0.250 120.758 120.400 0.179 0.000 2.327 194 D HA 0.056 nan 4.640 nan 0.000 0.205 194 D C 0.237 176.628 176.300 0.152 0.000 0.989 194 D CA 1.236 55.338 54.000 0.170 0.000 0.873 194 D CB 0.962 41.853 40.800 0.152 0.000 0.955 194 D HN -0.148 8.268 8.370 0.184 0.065 0.515 195 S N -0.454 115.336 115.700 0.149 0.000 2.599 195 S HA -0.307 nan 4.470 nan 0.000 0.303 195 S C 1.010 175.642 174.600 0.054 0.000 1.267 195 S CA 2.521 60.787 58.200 0.110 0.000 1.055 195 S CB -0.219 63.071 63.200 0.151 0.000 0.790 195 S HN -0.152 8.264 8.310 0.177 0.000 0.500 196 G N 5.743 114.565 108.800 0.038 0.000 2.253 196 G HA2 -0.364 nan 3.960 nan 0.000 0.251 196 G HA3 -0.364 nan 3.960 nan 0.000 0.251 196 G C -0.132 174.839 174.900 0.119 0.000 0.998 196 G CA 0.223 45.352 45.100 0.049 0.000 0.621 196 G HN 0.961 9.164 8.290 0.046 0.115 0.524 197 G N 0.924 109.812 108.800 0.146 0.000 2.664 197 G HA2 0.131 nan 3.960 nan 0.000 0.242 197 G HA3 0.131 nan 3.960 nan 0.000 0.242 197 G C -2.733 172.281 174.900 0.190 0.000 1.225 197 G CA -1.390 43.815 45.100 0.174 0.000 0.849 197 G HN -0.261 8.014 8.290 0.137 0.097 0.581 198 P HA 0.384 nan 4.420 nan 0.000 0.301 198 P C -2.186 175.209 177.300 0.158 0.000 1.337 198 P CA -1.424 61.782 63.100 0.176 0.000 0.889 198 P CB 1.831 33.643 31.700 0.187 0.000 1.050 199 M N 4.025 123.700 119.600 0.125 0.000 2.080 199 M HA 0.493 nan 4.480 nan 0.000 0.350 199 M C -1.971 174.368 176.300 0.064 0.000 1.143 199 M CA -1.216 54.116 55.300 0.053 0.000 1.064 199 M CB 0.620 33.174 32.600 -0.077 0.000 1.429 199 M HN 0.335 8.704 8.290 0.133 0.000 0.418 200 V N 0.926 120.911 119.914 0.117 0.000 2.850 200 V HA 1.033 nan 4.120 nan 0.000 0.315 200 V C -2.468 173.811 176.094 0.309 0.000 1.064 200 V CA -3.580 58.844 62.300 0.207 0.000 0.979 200 V CB 2.790 34.761 31.823 0.247 0.000 1.039 200 V HN 0.888 9.154 8.190 0.127 0.000 0.452 201 A N 0.638 123.648 122.820 0.317 0.000 2.520 201 A HA 0.669 nan 4.320 nan 0.000 0.298 201 A C -2.377 175.128 177.584 -0.131 0.000 1.051 201 A CA -0.653 51.475 52.037 0.151 0.000 0.690 201 A CB 2.839 21.881 19.000 0.070 0.000 1.281 201 A HN -0.110 8.228 8.150 0.314 0.000 0.402 202 S N 0.656 116.006 115.700 -0.583 0.000 2.480 202 S HA 0.820 nan 4.470 nan 0.000 0.286 202 S C -0.905 173.592 174.600 -0.171 0.000 1.180 202 S CA -1.562 56.128 58.200 -0.850 0.000 1.075 202 S CB 1.149 63.421 63.200 -1.546 0.000 0.996 202 S HN 0.298 8.329 8.310 -0.464 0.000 0.487 203 F N 6.355 126.202 119.950 -0.173 0.000 2.434 203 F HA 0.237 nan 4.527 nan 0.000 0.355 203 F C -1.459 174.370 175.800 0.047 0.000 1.115 203 F CA -0.906 57.093 58.000 -0.001 0.000 1.010 203 F CB 1.664 40.754 39.000 0.151 0.000 1.234 203 F HN 0.825 9.012 8.300 -0.019 0.102 0.439 204 H N 7.261 126.068 119.070 -0.438 0.000 2.677 204 H HA -0.328 nan 4.556 nan 0.000 0.321 204 H C 0.926 176.111 175.328 -0.238 0.000 1.171 204 H CA 0.134 55.955 56.048 -0.378 0.000 1.139 204 H CB -1.994 27.476 29.762 -0.486 0.000 1.515 204 H HN 1.069 9.364 8.280 0.024 0.000 0.423 205 G N -4.895 103.821 108.800 -0.140 0.000 2.253 205 G HA2 -0.437 nan 3.960 nan 0.000 0.251 205 G HA3 -0.437 nan 3.960 nan 0.000 0.251 205 G C -0.580 174.190 174.900 -0.216 0.000 0.998 205 G CA 0.498 45.508 45.100 -0.150 0.000 0.621 205 G HN 0.011 8.197 8.290 -0.173 0.000 0.524 206 T N 2.482 116.873 114.554 -0.271 0.000 2.907 206 T HA 0.319 nan 4.350 nan 0.000 0.284 206 T C -1.084 173.222 174.700 -0.656 0.000 1.004 206 T CA -0.375 61.505 62.100 -0.367 0.000 1.063 206 T CB 1.506 70.136 68.868 -0.397 0.000 0.992 206 T HN -0.478 7.565 8.240 -0.190 0.082 0.483 207 W N 2.749 123.806 121.300 -0.405 0.000 2.335 207 W HA 0.467 nan 4.660 nan 0.000 0.307 207 W C -0.949 175.212 176.519 -0.596 0.000 1.117 207 W CA -1.432 55.672 57.345 -0.401 0.000 1.228 207 W CB 0.812 30.027 29.460 -0.408 0.000 1.240 207 W HN 0.288 8.401 8.180 -0.111 0.000 0.468 208 F N 2.898 122.836 119.950 -0.020 0.000 2.507 208 F HA 0.641 nan 4.527 nan 0.000 0.327 208 F C -1.330 174.431 175.800 -0.064 0.000 1.068 208 F CA -1.375 56.589 58.000 -0.060 0.000 0.965 208 F CB 2.942 41.901 39.000 -0.068 0.000 1.192 208 F HN 0.684 9.045 8.300 0.101 0.000 0.476 209 L N 2.300 123.603 121.223 0.133 0.000 2.319 209 L HA 0.232 nan 4.340 nan 0.000 0.280 209 L C -1.520 175.397 176.870 0.079 0.000 1.099 209 L CA -0.047 54.829 54.840 0.061 0.000 0.828 209 L CB 0.671 42.758 42.059 0.046 0.000 1.150 209 L HN 0.226 8.564 8.230 0.179 0.000 0.442 210 V N 6.400 126.351 119.914 0.062 0.000 2.806 210 V HA 0.266 nan 4.120 nan 0.000 0.239 210 V C -0.822 175.308 176.094 0.061 0.000 1.113 210 V CA 1.107 63.429 62.300 0.037 0.000 1.137 210 V CB 1.793 33.620 31.823 0.006 0.000 0.865 210 V HN 0.642 8.868 8.190 0.060 0.000 0.482 211 G N -5.047 103.801 108.800 0.080 0.000 2.721 211 G HA2 0.677 nan 3.960 nan 0.000 0.296 211 G HA3 0.677 nan 3.960 nan 0.000 0.296 211 G C -3.490 171.525 174.900 0.192 0.000 1.383 211 G CA -0.560 44.627 45.100 0.146 0.000 0.788 211 G HN -0.685 7.645 8.290 0.067 0.000 0.500 212 L N -1.987 119.381 121.223 0.243 0.000 2.401 212 L HA 0.594 nan 4.340 nan 0.000 0.266 212 L C -0.205 176.810 176.870 0.242 0.000 0.991 212 L CA -1.473 53.497 54.840 0.217 0.000 0.818 212 L CB 4.033 46.171 42.059 0.131 0.000 1.321 212 L HN -0.345 8.132 8.230 0.255 -0.094 0.413 213 V N 3.366 123.402 119.914 0.202 0.000 2.509 213 V HA -0.191 nan 4.120 nan 0.000 0.297 213 V C -0.218 175.873 176.094 -0.005 0.000 1.014 213 V CA 1.956 64.253 62.300 -0.005 0.000 1.127 213 V CB -1.621 30.239 31.823 0.061 0.000 0.925 213 V HN 0.519 8.838 8.190 0.214 0.000 0.480 214 S N 8.896 124.535 115.700 -0.102 0.000 3.066 214 S HA 0.522 nan 4.470 nan 0.000 0.235 214 S C -1.211 173.588 174.600 0.332 0.000 0.995 214 S CA 1.030 59.333 58.200 0.171 0.000 0.835 214 S CB 2.103 65.441 63.200 0.229 0.000 0.814 214 S HN 0.196 8.256 8.310 -0.418 0.000 0.594 215 W N -1.723 119.544 121.300 -0.055 0.000 2.937 215 W HA 0.280 nan 4.660 nan 0.000 0.360 215 W C -2.923 173.555 176.519 -0.068 0.000 1.215 215 W CA -0.836 56.484 57.345 -0.042 0.000 1.183 215 W CB 2.165 31.613 29.460 -0.020 0.000 1.458 215 W HN 0.131 7.990 8.180 -0.353 0.109 0.574 216 G N -1.790 107.182 108.800 0.286 0.000 2.548 216 G HA2 0.247 nan 3.960 nan 0.000 0.301 216 G HA3 0.247 nan 3.960 nan 0.000 0.301 216 G C -1.732 173.308 174.900 0.233 0.000 1.349 216 G CA 0.067 45.236 45.100 0.116 0.000 0.792 216 G HN -0.029 8.503 8.290 0.402 0.000 0.481 220 c N 1.744 120.344 118.600 -0.000 0.000 3.208 220 c HA 0.275 nan 4.570 nan 0.000 0.250 220 c C -1.616 172.472 174.090 -0.002 0.000 2.195 220 c CA -0.694 55.642 56.329 0.012 0.000 1.303 220 c CB -1.642 40.892 42.510 0.041 0.000 2.376 220 c HN 0.004 8.231 8.230 -0.005 0.000 0.545 221 L N -0.994 120.162 121.223 -0.110 0.000 2.765 221 L HA 0.248 nan 4.340 nan 0.000 0.254 221 L C -0.091 176.656 176.870 -0.205 0.000 0.939 221 L CA 0.248 54.986 54.840 -0.169 0.000 0.949 221 L CB 2.683 44.543 42.059 -0.331 0.000 1.521 221 L HN -0.499 7.662 8.230 -0.115 0.000 0.434 222 L N -0.808 120.348 121.223 -0.112 0.000 2.599 222 L HA -0.010 nan 4.340 nan 0.000 0.230 222 L C 0.130 176.949 176.870 -0.086 0.000 1.141 222 L CA 1.301 56.095 54.840 -0.077 0.000 0.877 222 L CB -0.459 41.595 42.059 -0.008 0.000 1.009 222 L HN 0.525 8.732 8.230 -0.039 0.000 0.447 223 H N -7.859 111.141 119.070 -0.117 0.000 2.755 223 H HA 0.123 nan 4.556 nan 0.000 0.273 223 H C -1.248 173.930 175.328 -0.251 0.000 1.055 223 H CA -1.272 54.685 56.048 -0.151 0.000 1.191 223 H CB 0.224 29.933 29.762 -0.090 0.000 1.536 223 H HN -0.074 7.863 8.280 -0.444 0.077 0.529 224 N N -1.725 116.627 118.700 -0.580 0.000 3.278 224 N HA 0.225 nan 4.740 nan 0.000 0.307 224 N C -1.907 173.215 175.510 -0.646 0.000 1.551 224 N CA -0.920 51.792 53.050 -0.564 0.000 0.794 224 N CB 1.904 40.188 38.487 -0.338 0.000 1.770 224 N HN -0.872 7.162 8.380 -0.577 0.000 0.612 225 Y N -3.053 117.191 120.300 -0.093 0.000 2.662 225 Y HA 0.261 nan 4.550 nan 0.000 0.335 225 Y C -0.129 175.703 175.900 -0.114 0.000 1.066 225 Y CA -1.030 57.026 58.100 -0.075 0.000 1.116 225 Y CB 2.716 41.141 38.460 -0.058 0.000 1.308 225 Y HN -0.617 7.588 8.280 -0.124 0.000 0.502 226 G N -0.102 108.779 108.800 0.135 0.000 2.371 226 G HA2 0.315 nan 3.960 nan 0.000 0.326 226 G HA3 0.315 nan 3.960 nan 0.000 0.326 226 G C -2.312 172.470 174.900 -0.196 0.000 1.127 226 G CA -1.040 44.022 45.100 -0.062 0.000 0.885 226 G HN -0.211 8.241 8.290 0.271 0.000 0.477 227 V N 3.108 122.637 119.914 -0.643 0.000 2.472 227 V HA 0.746 nan 4.120 nan 0.000 0.290 227 V C -0.927 174.714 176.094 -0.754 0.000 1.037 227 V CA -1.178 60.669 62.300 -0.754 0.000 0.908 227 V CB 0.629 31.488 31.823 -1.608 0.000 0.985 227 V HN 0.787 8.555 8.190 -0.702 0.000 0.454 228 Y N 4.865 125.054 120.300 -0.184 0.000 2.570 228 Y HA 0.489 nan 4.550 nan 0.000 0.345 228 Y C -0.600 175.322 175.900 0.036 0.000 1.014 228 Y CA -2.450 55.630 58.100 -0.034 0.000 1.063 228 Y CB 4.031 42.484 38.460 -0.011 0.000 1.272 228 Y HN 1.094 9.312 8.280 0.061 0.100 0.477 229 T N 3.747 118.439 114.554 0.230 0.000 2.780 229 T HA 0.116 nan 4.350 nan 0.000 0.294 229 T C -0.961 173.874 174.700 0.226 0.000 0.949 229 T CA 0.446 62.674 62.100 0.214 0.000 1.074 229 T CB -0.089 68.867 68.868 0.146 0.000 0.910 229 T HN 0.454 8.781 8.240 0.233 0.053 0.501 230 K N 7.919 128.459 120.400 0.233 0.000 2.228 230 K HA -0.003 nan 4.320 nan 0.000 0.284 230 K C 1.249 177.995 176.600 0.243 0.000 1.088 230 K CA 0.013 56.402 56.287 0.171 0.000 0.941 230 K CB -0.093 32.463 32.500 0.093 0.000 1.158 230 K HN -0.113 8.287 8.250 0.250 0.000 0.438 231 V N 6.410 126.459 119.914 0.225 0.000 2.594 231 V HA -0.381 nan 4.120 nan 0.000 0.253 231 V C 1.551 177.759 176.094 0.191 0.000 1.069 231 V CA 3.422 65.895 62.300 0.289 0.000 1.082 231 V CB -0.848 31.085 31.823 0.183 0.000 0.680 231 V HN 0.011 8.300 8.190 0.165 0.000 0.469 232 S N -0.269 115.469 115.700 0.063 0.000 2.469 232 S HA -0.296 nan 4.470 nan 0.000 0.238 232 S C 1.289 175.841 174.600 -0.081 0.000 0.998 232 S CA 3.057 61.251 58.200 -0.010 0.000 0.957 232 S CB -0.297 62.875 63.200 -0.047 0.000 0.764 232 S HN 0.211 8.527 8.310 0.057 0.028 0.514 233 R N -1.555 118.821 120.500 -0.206 0.000 2.313 233 R HA -0.076 nan 4.340 nan 0.000 0.199 233 R C 0.773 176.623 176.300 -0.749 0.000 0.958 233 R CA 1.389 57.181 56.100 -0.512 0.000 1.047 233 R CB 0.200 30.064 30.300 -0.726 0.000 0.955 233 R HN -0.621 7.517 8.270 -0.137 0.049 0.481 234 Y N -4.582 115.750 120.300 0.054 0.000 2.563 234 Y HA 0.143 nan 4.550 nan 0.000 0.250 234 Y C 0.402 176.393 175.900 0.151 0.000 1.126 234 Y CA -0.438 57.748 58.100 0.142 0.000 1.231 234 Y CB 0.697 39.264 38.460 0.179 0.000 1.288 234 Y HN -0.145 7.964 8.280 0.021 0.184 0.537 235 L N 1.393 122.704 121.223 0.145 0.000 2.034 235 L HA -0.509 nan 4.340 nan 0.000 0.217 235 L C 1.582 178.466 176.870 0.024 0.000 1.077 235 L CA 3.675 58.532 54.840 0.028 0.000 0.769 235 L CB -1.319 40.796 42.059 0.092 0.000 0.890 235 L HN -0.676 7.612 8.230 0.097 0.000 0.435 236 D N -1.938 118.540 120.400 0.129 0.000 2.097 236 D HA -0.316 nan 4.640 nan 0.000 0.197 236 D C 2.419 178.798 176.300 0.133 0.000 0.984 236 D CA 3.479 57.559 54.000 0.134 0.000 0.826 236 D CB -0.713 40.151 40.800 0.106 0.000 0.973 236 D HN 0.096 8.528 8.370 0.117 0.008 0.460 237 W N 1.161 122.470 121.300 0.016 0.000 2.333 237 W HA -0.347 nan 4.660 nan 0.000 0.316 237 W C 1.885 178.381 176.519 -0.038 0.000 1.215 237 W CA 3.417 60.780 57.345 0.030 0.000 1.278 237 W CB -0.067 29.507 29.460 0.189 0.000 1.154 237 W HN -0.922 7.490 8.180 0.388 0.000 0.486 238 I N -1.956 118.600 120.570 -0.023 0.000 2.076 238 I HA -0.787 nan 4.170 nan 0.000 0.237 238 I C 2.025 177.856 176.117 -0.477 0.000 1.059 238 I CA 4.884 65.966 61.300 -0.363 0.000 1.317 238 I CB -0.484 37.322 38.000 -0.322 0.000 1.037 238 I HN 0.075 8.425 8.210 0.233 0.000 0.398 239 H N -1.671 117.285 119.070 -0.190 0.000 2.387 239 H HA -0.261 nan 4.556 nan 0.000 0.299 239 H C 2.751 177.905 175.328 -0.290 0.000 1.099 239 H CA 3.498 59.409 56.048 -0.228 0.000 1.315 239 H CB -0.827 28.859 29.762 -0.127 0.000 1.380 239 H HN 0.318 8.253 8.280 -0.576 0.000 0.513 240 G N -3.072 105.615 108.800 -0.188 0.000 2.509 240 G HA2 -0.250 nan 3.960 nan 0.000 0.218 240 G HA3 -0.250 nan 3.960 nan 0.000 0.218 240 G C 0.503 175.089 174.900 -0.523 0.000 1.124 240 G CA 1.647 46.572 45.100 -0.291 0.000 0.776 240 G HN 0.246 8.448 8.290 -0.138 0.006 0.547 241 H N 0.893 119.592 119.070 -0.618 0.000 2.439 241 H HA 0.114 nan 4.556 nan 0.000 0.299 241 H C 2.136 176.955 175.328 -0.848 0.000 1.033 241 H CA 2.183 57.736 56.048 -0.825 0.000 1.348 241 H CB 1.638 30.666 29.762 -1.224 0.000 1.449 241 H HN -0.472 7.303 8.280 -0.545 0.177 0.544 242 I N 0.214 120.271 120.570 -0.855 0.000 2.113 242 I HA -0.381 nan 4.170 nan 0.000 0.238 242 I C 1.473 177.362 176.117 -0.379 0.000 1.070 242 I CA 4.013 64.778 61.300 -0.892 0.000 1.332 242 I CB 0.474 37.944 38.000 -0.883 0.000 1.044 242 I HN 0.243 7.990 8.210 -0.772 0.000 0.402 243 R N -0.170 120.166 120.500 -0.274 0.000 4.792 243 R HA -0.098 nan 4.340 nan 0.000 0.205 243 R C -1.624 174.588 176.300 -0.147 0.000 1.875 243 R CA 0.182 56.193 56.100 -0.150 0.000 1.588 243 R CB -1.039 29.195 30.300 -0.109 0.000 1.401 243 R HN -0.264 7.730 8.270 -0.285 0.105 0.834 244 D N 0.000 120.314 120.400 -0.143 0.000 6.856 244 D HA 0.000 nan 4.640 nan 0.000 0.175 244 D CA 0.000 53.923 54.000 -0.128 0.000 0.868 244 D CB 0.000 40.654 40.800 -0.244 0.000 0.688 244 D HN 0.000 8.218 8.370 -0.128 0.076 0.683