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 3mqg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATIHPTAIV DEGARIGAHS RIWHWVHICG GAEIGEGCSL GQNVFVGNRV DATA SEQUENCE RIGNRVKIQN NVSVYDNVFL EDDVFCGPSM VFTNVYNPRA AIERKSEYRD DATA SEQUENCE TIVRQGATLG ANCTVVCGAT IGRYAFVGAG AVVNKDVPDF ALVVGVPARQ DATA SEQUENCE IGWMSRHGEQ LDLPLRGNAE ATCPHTGERY ILTDGVCRLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.214 176.300 -0.143 0.000 1.140 1 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.138 0.000 1.302 2 A N 1.910 124.655 122.820 -0.125 0.000 2.536 2 A HA 0.421 4.742 4.320 0.000 0.000 0.234 2 A C 0.620 178.118 177.584 -0.144 0.000 1.076 2 A CA 0.940 52.901 52.037 -0.126 0.000 0.769 2 A CB -0.306 18.626 19.000 -0.113 0.000 1.020 2 A HN 0.544 nan 8.150 nan 0.000 0.508 3 T N -0.033 114.421 114.554 -0.168 0.000 2.743 3 T HA 0.612 4.962 4.350 0.000 0.000 0.293 3 T C -0.336 174.200 174.700 -0.273 0.000 0.945 3 T CA -0.279 61.694 62.100 -0.212 0.000 1.030 3 T CB -0.087 68.642 68.868 -0.231 0.000 0.912 3 T HN 0.379 nan 8.240 nan 0.000 0.483 4 I N 3.903 124.327 120.570 -0.244 0.000 2.418 4 I HA 0.268 4.438 4.170 0.000 0.000 0.287 4 I C 0.682 176.648 176.117 -0.252 0.000 1.008 4 I CA -1.137 60.025 61.300 -0.230 0.000 1.104 4 I CB 1.431 39.339 38.000 -0.153 0.000 1.264 4 I HN 0.714 nan 8.210 nan 0.000 0.438 5 H N 8.076 126.929 119.070 -0.361 0.000 2.897 5 H HA 0.083 4.638 4.556 -0.001 0.000 0.347 5 H C -1.825 173.342 175.328 -0.267 0.000 1.068 5 H CA -0.821 54.996 56.048 -0.385 0.000 1.426 5 H CB 1.663 31.106 29.762 -0.532 0.000 1.410 5 H HN 0.345 nan 8.280 nan 0.000 0.597 6 P HA -0.107 nan 4.420 nan 0.000 0.225 6 P C 1.225 178.465 177.300 -0.100 0.000 1.148 6 P CA 1.596 64.518 63.100 -0.298 0.000 0.779 6 P CB 0.072 31.575 31.700 -0.329 0.000 0.780 7 T N -4.223 110.352 114.554 0.036 0.000 3.081 7 T HA 0.321 4.671 4.350 0.000 0.000 0.255 7 T C 0.948 175.691 174.700 0.071 0.000 1.113 7 T CA -0.072 62.056 62.100 0.047 0.000 1.082 7 T CB -0.536 68.181 68.868 -0.252 0.000 0.939 7 T HN 0.002 nan 8.240 nan 0.000 0.506 8 A N 1.275 124.121 122.820 0.043 0.000 2.386 8 A HA 0.643 4.963 4.320 0.000 0.000 0.248 8 A C 0.005 177.637 177.584 0.079 0.000 1.082 8 A CA -0.529 51.551 52.037 0.072 0.000 0.789 8 A CB -0.032 18.982 19.000 0.024 0.000 1.025 8 A HN 0.595 nan 8.150 nan 0.000 0.490 9 I N 2.121 122.765 120.570 0.124 0.000 2.420 9 I HA 0.247 4.417 4.170 0.000 0.000 0.282 9 I C -0.975 175.245 176.117 0.172 0.000 1.019 9 I CA -0.441 60.934 61.300 0.124 0.000 1.130 9 I CB 1.719 39.778 38.000 0.098 0.000 1.262 9 I HN 0.244 nan 8.210 nan 0.000 0.454 10 V N 5.204 125.169 119.914 0.085 0.000 2.328 10 V HA 0.255 4.375 4.120 0.000 0.000 0.278 10 V C -0.120 176.005 176.094 0.052 0.000 1.021 10 V CA -0.718 61.612 62.300 0.050 0.000 0.838 10 V CB 1.310 33.127 31.823 -0.011 0.000 0.999 10 V HN 0.546 nan 8.190 nan 0.000 0.447 11 D N 3.155 123.600 120.400 0.074 0.000 2.372 11 D HA 0.089 4.729 4.640 0.000 0.000 0.243 11 D C 0.474 176.788 176.300 0.024 0.000 1.121 11 D CA -0.040 54.003 54.000 0.072 0.000 0.898 11 D CB 0.949 41.819 40.800 0.116 0.000 1.202 11 D HN 0.699 nan 8.370 nan 0.000 0.428 12 E N 0.172 120.386 120.200 0.022 0.000 2.529 12 E HA 0.142 4.492 4.350 0.000 0.000 0.259 12 E C 0.854 177.455 176.600 0.002 0.000 0.966 12 E CA 0.585 56.989 56.400 0.007 0.000 0.937 12 E CB 0.112 29.817 29.700 0.010 0.000 0.923 12 E HN 0.631 nan 8.360 nan 0.000 0.468 13 G N 2.636 111.431 108.800 -0.008 0.000 2.284 13 G HA2 -0.267 3.694 3.960 0.000 0.000 0.216 13 G HA3 -0.267 3.694 3.960 0.000 0.000 0.216 13 G C 0.275 175.160 174.900 -0.024 0.000 1.009 13 G CA -0.036 45.056 45.100 -0.013 0.000 0.625 13 G HN 0.945 nan 8.290 nan 0.000 0.501 14 A N 0.643 123.443 122.820 -0.033 0.000 2.462 14 A HA 0.697 5.017 4.320 0.000 0.000 0.243 14 A C 0.580 178.135 177.584 -0.048 0.000 1.076 14 A CA 0.423 52.429 52.037 -0.052 0.000 0.773 14 A CB 0.212 19.171 19.000 -0.069 0.000 1.010 14 A HN 0.517 nan 8.150 nan 0.000 0.493 15 R N 1.162 121.631 120.500 -0.051 0.000 2.343 15 R HA 0.597 4.937 4.340 0.000 0.000 0.320 15 R C -1.261 175.007 176.300 -0.053 0.000 0.956 15 R CA -0.091 55.982 56.100 -0.045 0.000 0.836 15 R CB 1.301 31.580 30.300 -0.034 0.000 1.151 15 R HN 0.687 nan 8.270 nan 0.000 0.450 16 I N 1.842 122.380 120.570 -0.054 0.000 2.478 16 I HA 0.331 4.501 4.170 0.000 0.000 0.287 16 I C 0.678 176.762 176.117 -0.055 0.000 1.042 16 I CA -0.840 60.424 61.300 -0.059 0.000 1.067 16 I CB 2.205 40.163 38.000 -0.071 0.000 1.233 16 I HN 0.648 nan 8.210 nan 0.000 0.431 17 G N 3.675 112.450 108.800 -0.042 0.000 2.599 17 G HA2 0.557 4.518 3.960 0.000 0.000 0.264 17 G HA3 0.557 4.518 3.960 0.000 0.000 0.264 17 G C 0.092 174.960 174.900 -0.054 0.000 1.200 17 G CA -0.386 44.693 45.100 -0.036 0.000 0.896 17 G HN 0.786 nan 8.290 nan 0.000 0.536 18 A N -0.313 122.461 122.820 -0.077 0.000 2.483 18 A HA 0.429 4.749 4.320 0.000 0.000 0.238 18 A C 0.977 178.493 177.584 -0.114 0.000 1.070 18 A CA 0.599 52.510 52.037 -0.211 0.000 0.770 18 A CB -0.215 18.582 19.000 -0.338 0.000 1.008 18 A HN 1.285 nan 8.150 nan 0.000 0.497 19 H N -0.600 118.451 119.070 -0.032 0.000 3.641 19 H HA -0.140 4.416 4.556 0.000 0.000 0.193 19 H C 0.436 175.745 175.328 -0.032 0.000 1.013 19 H CA 0.814 56.846 56.048 -0.027 0.000 1.212 19 H CB -2.054 27.703 29.762 -0.009 0.000 1.089 19 H HN 0.590 nan 8.280 nan 0.000 0.339 20 S N 0.708 116.421 115.700 0.021 0.000 2.592 20 S HA 0.536 5.006 4.470 0.000 0.000 0.271 20 S C 0.859 175.414 174.600 -0.075 0.000 1.326 20 S CA -0.489 57.703 58.200 -0.013 0.000 1.024 20 S CB 1.508 64.689 63.200 -0.033 0.000 0.921 20 S HN 0.246 nan 8.310 nan 0.000 0.527 21 R N 1.255 121.697 120.500 -0.096 0.000 2.532 21 R HA 0.495 4.835 4.340 0.000 0.000 0.297 21 R C -1.383 174.740 176.300 -0.295 0.000 0.984 21 R CA -0.586 55.357 56.100 -0.262 0.000 0.884 21 R CB 1.116 31.278 30.300 -0.231 0.000 1.182 21 R HN 0.363 nan 8.270 nan 0.000 0.442 22 I N 2.661 122.987 120.570 -0.407 0.000 2.382 22 I HA 0.313 4.483 4.170 0.000 0.000 0.286 22 I C -0.175 175.717 176.117 -0.374 0.000 1.002 22 I CA -1.159 59.990 61.300 -0.253 0.000 1.135 22 I CB 0.720 38.628 38.000 -0.154 0.000 1.288 22 I HN 0.577 nan 8.210 nan 0.000 0.448 23 W N 3.896 125.177 121.300 -0.032 0.000 2.119 23 W HA 0.300 4.959 4.660 -0.001 0.000 0.530 23 W C 0.505 176.927 176.519 -0.162 0.000 1.988 23 W CA -0.221 57.081 57.345 -0.073 0.000 2.234 23 W CB -0.049 29.432 29.460 0.035 0.000 2.045 23 W HN 0.334 nan 8.180 nan 0.000 0.754 24 H N 0.477 119.510 119.070 -0.061 0.000 2.848 24 H HA -0.050 4.506 4.556 -0.001 0.000 0.341 24 H C -0.247 175.009 175.328 -0.121 0.000 1.060 24 H CA 0.028 55.746 56.048 -0.549 0.000 1.444 24 H CB -0.198 28.955 29.762 -1.014 0.000 1.446 24 H HN 0.294 nan 8.280 nan 0.000 0.583 25 W N 0.609 121.999 121.300 0.150 0.000 5.770 25 W HA -0.204 4.457 4.660 0.001 0.000 0.389 25 W C -1.166 175.432 176.519 0.132 0.000 1.469 25 W CA 0.099 57.521 57.345 0.129 0.000 0.975 25 W CB -2.395 27.130 29.460 0.107 0.000 2.622 25 W HN 0.220 nan 8.180 nan 0.000 1.500 26 V N 0.515 120.586 119.914 0.262 0.000 2.567 26 V HA 0.296 4.416 4.120 0.000 0.000 0.289 26 V C 0.719 176.957 176.094 0.240 0.000 1.049 26 V CA -0.276 62.152 62.300 0.212 0.000 0.969 26 V CB 1.860 33.757 31.823 0.124 0.000 0.995 26 V HN 0.180 nan 8.190 nan 0.000 0.471 27 H N 5.127 124.272 119.070 0.125 0.000 2.539 27 H HA 0.593 5.151 4.556 0.002 0.000 0.332 27 H C -1.278 174.021 175.328 -0.050 0.000 1.031 27 H CA -0.908 55.198 56.048 0.096 0.000 1.206 27 H CB 1.374 31.266 29.762 0.216 0.000 1.446 27 H HN 0.538 nan 8.280 nan 0.000 0.496 28 I N 5.435 125.842 120.570 -0.272 0.000 2.406 28 I HA 0.157 4.327 4.170 0.000 0.000 0.290 28 I C 0.153 175.985 176.117 -0.475 0.000 0.999 28 I CA -0.639 60.396 61.300 -0.441 0.000 1.124 28 I CB 1.403 39.272 38.000 -0.218 0.000 1.289 28 I HN 0.568 nan 8.210 nan 0.000 0.441 29 C N 3.716 122.675 119.300 -0.570 0.000 2.580 29 C HA 0.226 4.686 4.460 0.000 0.000 0.371 29 C C 1.973 176.879 174.990 -0.141 0.000 1.308 29 C CA -0.218 58.624 59.018 -0.293 0.000 2.428 29 C CB 0.769 28.364 27.740 -0.242 0.000 2.529 29 C HN 1.026 nan 8.230 nan 0.000 0.657 30 G N 0.591 109.364 108.800 -0.045 0.000 2.572 30 G HA2 0.089 4.050 3.960 0.000 0.000 0.216 30 G HA3 0.089 4.050 3.960 0.000 0.000 0.216 30 G C 1.444 176.323 174.900 -0.035 0.000 1.133 30 G CA 0.850 45.935 45.100 -0.026 0.000 0.791 30 G HN 0.967 nan 8.290 nan 0.000 0.538 31 G N 0.236 109.011 108.800 -0.041 0.000 2.712 31 G HA2 0.378 4.338 3.960 0.000 0.000 0.212 31 G HA3 0.378 4.338 3.960 0.000 0.000 0.212 31 G C 0.880 175.748 174.900 -0.053 0.000 1.142 31 G CA 0.621 45.702 45.100 -0.033 0.000 0.789 31 G HN 0.631 nan 8.290 nan 0.000 0.535 32 A N 0.161 122.923 122.820 -0.096 0.000 2.483 32 A HA 0.504 4.824 4.320 0.000 0.000 0.238 32 A C 0.030 177.566 177.584 -0.082 0.000 1.070 32 A CA 0.007 51.972 52.037 -0.120 0.000 0.770 32 A CB 0.343 19.232 19.000 -0.185 0.000 1.008 32 A HN 0.304 nan 8.150 nan 0.000 0.497 33 E N 1.353 121.512 120.200 -0.069 0.000 2.218 33 E HA 0.601 4.952 4.350 0.000 0.000 0.263 33 E C -1.542 175.025 176.600 -0.055 0.000 0.879 33 E CA -0.325 56.047 56.400 -0.046 0.000 0.762 33 E CB 0.949 30.640 29.700 -0.015 0.000 1.166 33 E HN 0.599 nan 8.360 nan 0.000 0.415 34 I N 3.397 123.934 120.570 -0.055 0.000 2.498 34 I HA 0.422 4.592 4.170 0.000 0.000 0.290 34 I C 0.759 176.856 176.117 -0.034 0.000 1.032 34 I CA -0.764 60.504 61.300 -0.054 0.000 1.073 34 I CB 2.026 39.984 38.000 -0.071 0.000 1.251 34 I HN 0.626 nan 8.210 nan 0.000 0.426 35 G N 4.330 113.118 108.800 -0.021 0.000 2.504 35 G HA2 0.327 4.287 3.960 0.000 0.000 0.257 35 G HA3 0.327 4.287 3.960 0.000 0.000 0.257 35 G C -0.344 174.559 174.900 0.004 0.000 1.451 35 G CA -0.390 44.706 45.100 -0.005 0.000 1.059 35 G HN 0.619 nan 8.290 nan 0.000 0.550 36 E N -0.776 119.440 120.200 0.026 0.000 2.277 36 E HA 0.430 4.780 4.350 0.000 0.000 0.274 36 E C 0.704 177.344 176.600 0.067 0.000 1.022 36 E CA 0.202 56.636 56.400 0.058 0.000 0.853 36 E CB 1.239 30.997 29.700 0.096 0.000 1.086 36 E HN 0.873 nan 8.360 nan 0.000 0.397 37 G N 1.606 110.465 108.800 0.098 0.000 2.179 37 G HA2 -0.301 3.659 3.960 0.000 0.000 0.257 37 G HA3 -0.301 3.659 3.960 0.000 0.000 0.257 37 G C 0.216 175.150 174.900 0.056 0.000 1.010 37 G CA 0.022 45.174 45.100 0.087 0.000 0.736 37 G HN 0.521 nan 8.290 nan 0.000 0.513 38 C N -0.393 118.929 119.300 0.037 0.000 2.422 38 C HA 0.833 5.293 4.460 0.000 0.000 0.364 38 C C 1.087 176.098 174.990 0.036 0.000 1.251 38 C CA 0.377 59.408 59.018 0.021 0.000 2.441 38 C CB 1.628 29.364 27.740 -0.005 0.000 2.393 38 C HN 0.739 nan 8.230 nan 0.000 0.606 39 S N 0.806 116.532 115.700 0.043 0.000 2.672 39 S HA 0.715 5.185 4.470 0.000 0.000 0.291 39 S C -1.507 173.149 174.600 0.095 0.000 1.145 39 S CA -0.445 57.822 58.200 0.112 0.000 1.013 39 S CB 0.312 63.608 63.200 0.161 0.000 1.017 39 S HN 0.483 nan 8.310 nan 0.000 0.487 40 L N 4.639 125.951 121.223 0.148 0.000 2.319 40 L HA 0.650 4.990 4.340 0.000 0.000 0.281 40 L C 0.969 177.994 176.870 0.258 0.000 1.005 40 L CA 0.018 54.926 54.840 0.113 0.000 0.828 40 L CB 1.352 43.434 42.059 0.039 0.000 1.227 40 L HN 0.799 nan 8.230 nan 0.000 0.415 41 G N 1.513 110.412 108.800 0.165 0.000 2.563 41 G HA2 0.226 4.187 3.960 0.000 0.000 0.283 41 G HA3 0.226 4.187 3.960 0.000 0.000 0.283 41 G C -0.399 174.606 174.900 0.175 0.000 1.309 41 G CA -0.498 44.692 45.100 0.150 0.000 1.022 41 G HN 0.587 nan 8.290 nan 0.000 0.501 42 Q N -0.502 119.381 119.800 0.139 0.000 2.283 42 Q HA -0.073 4.267 4.340 0.000 0.000 0.301 42 Q C 0.897 177.012 176.000 0.192 0.000 1.063 42 Q CA 1.016 56.937 55.803 0.197 0.000 0.952 42 Q CB -0.002 28.820 28.738 0.139 0.000 1.166 42 Q HN 0.731 nan 8.270 nan 0.000 0.381 43 N N 1.487 120.345 118.700 0.262 0.000 2.753 43 N HA -0.199 4.541 4.740 0.000 0.000 0.251 43 N C -1.197 174.413 175.510 0.166 0.000 1.097 43 N CA 0.829 54.011 53.050 0.221 0.000 0.786 43 N CB -1.136 37.448 38.487 0.162 0.000 1.137 43 N HN 0.315 nan 8.380 nan 0.000 0.566 44 V N 0.842 120.842 119.914 0.144 0.000 2.872 44 V HA 0.180 4.300 4.120 0.000 0.000 0.307 44 V C 0.531 176.710 176.094 0.142 0.000 1.072 44 V CA 0.708 63.069 62.300 0.101 0.000 1.148 44 V CB 0.230 32.084 31.823 0.053 0.000 0.954 44 V HN 0.276 nan 8.190 nan 0.000 0.490 45 F N 4.756 124.667 119.950 -0.065 0.000 2.520 45 F HA 0.722 5.249 4.527 -0.000 0.000 0.322 45 F C -0.611 175.073 175.800 -0.194 0.000 1.103 45 F CA -0.671 57.263 58.000 -0.111 0.000 0.926 45 F CB 1.778 40.693 39.000 -0.142 0.000 1.154 45 F HN 0.200 nan 8.300 nan 0.000 0.453 46 V N 5.899 125.082 119.914 -1.217 0.000 2.483 46 V HA 0.614 4.734 4.120 0.000 0.000 0.297 46 V C 0.470 175.790 176.094 -1.290 0.000 1.027 46 V CA -0.521 61.188 62.300 -0.985 0.000 0.855 46 V CB 1.065 32.575 31.823 -0.522 0.000 0.995 46 V HN 1.055 nan 8.190 nan 0.000 0.424 47 G N 2.624 110.889 108.800 -0.892 0.000 2.588 47 G HA2 0.158 4.119 3.960 0.000 0.000 0.278 47 G HA3 0.158 4.119 3.960 0.000 0.000 0.278 47 G C 0.697 175.438 174.900 -0.264 0.000 1.307 47 G CA -0.329 44.517 45.100 -0.423 0.000 1.016 47 G HN 0.613 nan 8.290 nan 0.000 0.503 48 N N -0.629 118.016 118.700 -0.093 0.000 2.207 48 N HA -0.059 4.681 4.740 0.000 0.000 0.182 48 N C 1.410 176.887 175.510 -0.054 0.000 1.020 48 N CA 0.465 53.477 53.050 -0.063 0.000 0.858 48 N CB 0.089 38.583 38.487 0.012 0.000 0.991 48 N HN 0.388 nan 8.380 nan 0.000 0.427 49 R N 1.537 122.018 120.500 -0.031 0.000 4.071 49 R HA 0.278 4.618 4.340 0.000 0.000 0.220 49 R C -1.348 174.852 176.300 -0.166 0.000 1.614 49 R CA 0.007 56.100 56.100 -0.011 0.000 1.505 49 R CB -0.259 30.084 30.300 0.073 0.000 1.384 49 R HN -0.169 nan 8.270 nan 0.000 0.758 50 V N 2.949 122.759 119.914 -0.173 0.000 2.686 50 V HA 0.456 4.577 4.120 0.000 0.000 0.306 50 V C -0.577 175.437 176.094 -0.134 0.000 1.065 50 V CA -0.915 61.196 62.300 -0.315 0.000 0.894 50 V CB 2.225 33.855 31.823 -0.322 0.000 1.004 50 V HN 0.537 nan 8.190 nan 0.000 0.424 51 R N 4.753 125.217 120.500 -0.060 0.000 2.513 51 R HA 0.760 5.101 4.340 0.000 0.000 0.301 51 R C -1.347 174.955 176.300 0.002 0.000 0.968 51 R CA -0.528 55.608 56.100 0.060 0.000 0.872 51 R CB 2.400 32.834 30.300 0.223 0.000 1.177 51 R HN 0.587 nan 8.270 nan 0.000 0.444 52 I N 1.819 122.366 120.570 -0.037 0.000 2.436 52 I HA 0.360 4.530 4.170 0.000 0.000 0.289 52 I C 0.896 177.000 176.117 -0.020 0.000 1.010 52 I CA -0.522 60.749 61.300 -0.049 0.000 1.098 52 I CB 2.127 40.076 38.000 -0.085 0.000 1.266 52 I HN 0.752 nan 8.210 nan 0.000 0.434 53 G N 5.185 113.979 108.800 -0.009 0.000 2.514 53 G HA2 0.151 4.111 3.960 0.000 0.000 0.245 53 G HA3 0.151 4.111 3.960 0.000 0.000 0.245 53 G C -0.071 174.829 174.900 0.001 0.000 1.488 53 G CA -0.480 44.620 45.100 -0.000 0.000 1.063 53 G HN 0.583 nan 8.290 nan 0.000 0.557 54 N N 0.049 118.755 118.700 0.010 0.000 2.509 54 N HA 0.301 5.041 4.740 0.000 0.000 0.287 54 N C 0.120 175.645 175.510 0.024 0.000 1.121 54 N CA -0.323 52.739 53.050 0.020 0.000 0.977 54 N CB 1.323 39.826 38.487 0.028 0.000 1.167 54 N HN 0.523 nan 8.380 nan 0.000 0.476 55 R N -1.266 119.253 120.500 0.030 0.000 3.525 55 R HA -0.130 4.211 4.340 0.000 0.000 0.276 55 R C -0.771 175.551 176.300 0.036 0.000 1.116 55 R CA 0.174 56.298 56.100 0.040 0.000 0.745 55 R CB -2.043 28.287 30.300 0.050 0.000 1.185 55 R HN 0.265 nan 8.270 nan 0.000 0.454 56 V N 1.089 121.011 119.914 0.013 0.000 2.461 56 V HA 0.169 4.289 4.120 0.000 0.000 0.275 56 V C 0.589 176.659 176.094 -0.039 0.000 1.047 56 V CA -0.159 62.136 62.300 -0.009 0.000 0.955 56 V CB 1.625 33.434 31.823 -0.024 0.000 0.988 56 V HN 0.055 nan 8.190 nan 0.000 0.471 57 K N 5.026 125.366 120.400 -0.100 0.000 2.293 57 K HA 0.606 4.926 4.320 0.000 0.000 0.267 57 K C -0.903 175.468 176.600 -0.382 0.000 1.010 57 K CA -0.048 56.103 56.287 -0.227 0.000 0.875 57 K CB 0.934 33.233 32.500 -0.335 0.000 1.106 57 K HN 0.568 nan 8.250 nan 0.000 0.450 58 I N 4.469 124.897 120.570 -0.237 0.000 2.382 58 I HA 0.202 4.372 4.170 0.000 0.000 0.285 58 I C 0.205 176.217 176.117 -0.174 0.000 1.007 58 I CA -0.935 60.249 61.300 -0.194 0.000 1.142 58 I CB 1.349 39.300 38.000 -0.081 0.000 1.289 58 I HN 0.409 nan 8.210 nan 0.000 0.453 59 Q N 3.507 123.167 119.800 -0.234 0.000 2.397 59 Q HA 0.278 4.618 4.340 0.000 0.000 0.193 59 Q C -0.186 175.774 176.000 -0.067 0.000 1.083 59 Q CA -0.571 55.140 55.803 -0.153 0.000 1.108 59 Q CB 0.475 29.123 28.738 -0.150 0.000 1.172 59 Q HN 0.421 nan 8.270 nan 0.000 0.617 60 N N 2.145 120.818 118.700 -0.044 0.000 2.353 60 N HA -0.068 4.673 4.740 0.000 0.000 0.248 60 N C -0.088 175.421 175.510 -0.001 0.000 1.240 60 N CA 0.432 53.478 53.050 -0.007 0.000 0.862 60 N CB 0.005 38.485 38.487 -0.013 0.000 1.086 60 N HN 0.443 nan 8.380 nan 0.000 0.453 61 N N -1.487 117.229 118.700 0.027 0.000 2.818 61 N HA -0.158 4.582 4.740 0.000 0.000 0.250 61 N C -1.287 174.228 175.510 0.009 0.000 1.108 61 N CA 0.385 53.449 53.050 0.023 0.000 0.745 61 N CB -1.443 37.049 38.487 0.009 0.000 1.104 61 N HN 0.214 nan 8.380 nan 0.000 0.557 62 V N 0.791 120.710 119.914 0.009 0.000 2.394 62 V HA 0.376 4.496 4.120 0.000 0.000 0.282 62 V C 0.521 176.630 176.094 0.024 0.000 1.031 62 V CA -0.405 61.900 62.300 0.008 0.000 0.881 62 V CB 1.945 33.771 31.823 0.005 0.000 0.982 62 V HN 0.166 nan 8.190 nan 0.000 0.451 63 S N 3.999 119.693 115.700 -0.011 0.000 2.420 63 S HA 0.380 4.850 4.470 0.000 0.000 0.313 63 S C -0.149 174.329 174.600 -0.204 0.000 1.079 63 S CA -0.467 57.637 58.200 -0.159 0.000 1.104 63 S CB 1.268 64.182 63.200 -0.477 0.000 0.969 63 S HN 0.467 nan 8.310 nan 0.000 0.471 64 V N 5.521 125.330 119.914 -0.175 0.000 2.299 64 V HA 0.228 4.348 4.120 0.000 0.000 0.255 64 V C -0.498 175.423 176.094 -0.287 0.000 1.100 64 V CA -0.539 61.608 62.300 -0.254 0.000 0.938 64 V CB -1.262 30.379 31.823 -0.304 0.000 1.139 64 V HN 0.699 nan 8.190 nan 0.000 0.490 65 Y N 1.118 121.393 120.300 -0.043 0.000 2.299 65 Y HA 0.214 4.764 4.550 -0.000 0.000 0.335 65 Y C 1.182 176.956 175.900 -0.210 0.000 1.287 65 Y CA -0.657 57.434 58.100 -0.015 0.000 1.424 65 Y CB 0.260 38.697 38.460 -0.039 0.000 1.326 65 Y HN 0.521 nan 8.280 nan 0.000 0.567 66 D N 1.258 121.680 120.400 0.036 0.000 2.629 66 D HA -0.097 4.543 4.640 0.000 0.000 0.228 66 D C 0.298 176.454 176.300 -0.240 0.000 1.127 66 D CA 1.142 55.084 54.000 -0.096 0.000 0.855 66 D CB -0.006 40.833 40.800 0.066 0.000 1.180 66 D HN 0.607 nan 8.370 nan 0.000 0.484 67 N N -0.829 117.679 118.700 -0.321 0.000 2.967 67 N HA -0.160 4.581 4.740 0.000 0.000 0.241 67 N C -1.046 174.114 175.510 -0.584 0.000 0.983 67 N CA 0.506 53.365 53.050 -0.317 0.000 0.918 67 N CB -0.896 37.598 38.487 0.012 0.000 1.109 67 N HN 0.162 nan 8.380 nan 0.000 0.567 68 V N 0.994 120.417 119.914 -0.819 0.000 2.394 68 V HA 0.577 4.697 4.120 0.000 0.000 0.282 68 V C -0.157 175.291 176.094 -1.076 0.000 1.031 68 V CA -0.264 61.569 62.300 -0.778 0.000 0.881 68 V CB 0.730 32.066 31.823 -0.812 0.000 0.982 68 V HN 0.083 nan 8.190 nan 0.000 0.451 69 F N 5.062 124.892 119.950 -0.201 0.000 2.507 69 F HA 0.625 5.153 4.527 0.001 0.000 0.328 69 F C -0.188 175.529 175.800 -0.138 0.000 1.136 69 F CA -0.676 57.238 58.000 -0.143 0.000 0.930 69 F CB 1.580 40.529 39.000 -0.085 0.000 1.166 69 F HN 0.168 nan 8.300 nan 0.000 0.436 70 L N 3.705 124.929 121.223 0.001 0.000 2.319 70 L HA 0.459 4.799 4.340 0.000 0.000 0.281 70 L C 0.204 177.079 176.870 0.008 0.000 1.005 70 L CA -0.666 54.163 54.840 -0.018 0.000 0.828 70 L CB 1.481 43.500 42.059 -0.066 0.000 1.227 70 L HN 0.630 nan 8.230 nan 0.000 0.415 71 E N 1.363 121.566 120.200 0.005 0.000 2.421 71 E HA 0.078 4.429 4.350 0.000 0.000 0.253 71 E C -0.766 175.823 176.600 -0.019 0.000 1.277 71 E CA -0.735 55.660 56.400 -0.008 0.000 0.968 71 E CB 0.720 30.406 29.700 -0.024 0.000 1.040 71 E HN 0.444 nan 8.360 nan 0.000 0.512 72 D N 1.234 121.624 120.400 -0.017 0.000 2.423 72 D HA -0.010 4.630 4.640 0.000 0.000 0.238 72 D C -0.231 176.055 176.300 -0.022 0.000 1.142 72 D CA 0.554 54.550 54.000 -0.007 0.000 0.884 72 D CB 0.254 41.060 40.800 0.011 0.000 1.199 72 D HN 0.317 nan 8.370 nan 0.000 0.438 73 D N -0.722 119.682 120.400 0.007 0.000 3.041 73 D HA -0.157 4.483 4.640 0.000 0.000 0.220 73 D C -0.448 175.858 176.300 0.010 0.000 1.157 73 D CA 0.391 54.406 54.000 0.026 0.000 0.876 73 D CB -1.348 39.476 40.800 0.040 0.000 1.107 73 D HN 0.084 nan 8.370 nan 0.000 0.422 74 V N 0.429 120.343 119.914 0.000 0.000 2.686 74 V HA 0.305 4.425 4.120 0.000 0.000 0.295 74 V C 0.418 176.561 176.094 0.082 0.000 1.055 74 V CA -0.193 62.118 62.300 0.018 0.000 1.050 74 V CB 1.056 32.882 31.823 0.005 0.000 0.984 74 V HN 0.138 nan 8.190 nan 0.000 0.482 75 F N 4.322 124.240 119.950 -0.054 0.000 2.449 75 F HA 0.499 5.026 4.527 0.001 0.000 0.342 75 F C -0.068 175.694 175.800 -0.064 0.000 1.127 75 F CA -0.488 57.480 58.000 -0.053 0.000 0.975 75 F CB 0.873 39.827 39.000 -0.077 0.000 1.146 75 F HN 0.422 nan 8.300 nan 0.000 0.444 76 C N 5.449 124.571 119.300 -0.297 0.000 2.251 76 C HA 0.647 5.107 4.460 0.000 0.000 0.323 76 C C 1.005 175.836 174.990 -0.265 0.000 1.241 76 C CA -0.879 58.044 59.018 -0.160 0.000 1.601 76 C CB -0.203 27.496 27.740 -0.068 0.000 2.251 76 C HN 1.037 nan 8.230 nan 0.000 0.488 77 G N 3.800 112.587 108.800 -0.021 0.000 2.651 77 G HA2 0.434 4.394 3.960 0.000 0.000 0.260 77 G HA3 0.434 4.394 3.960 0.000 0.000 0.260 77 G C -2.755 172.130 174.900 -0.025 0.000 1.216 77 G CA -0.743 44.408 45.100 0.086 0.000 0.913 77 G HN 0.473 nan 8.290 nan 0.000 0.535 78 P HA 0.110 nan 4.420 nan 0.000 0.261 78 P C 0.305 177.588 177.300 -0.029 0.000 1.183 78 P CA 0.624 63.715 63.100 -0.016 0.000 0.761 78 P CB 0.805 32.509 31.700 0.007 0.000 0.785 79 S N -0.538 115.139 115.700 -0.039 0.000 3.521 79 S HA -0.227 4.243 4.470 0.000 0.000 0.328 79 S C 0.524 175.083 174.600 -0.067 0.000 1.165 79 S CA 1.160 59.336 58.200 -0.040 0.000 0.941 79 S CB -2.009 61.176 63.200 -0.026 0.000 0.951 79 S HN 0.661 nan 8.310 nan 0.000 0.539 80 M N -0.590 118.946 119.600 -0.107 0.000 2.198 80 M HA 0.661 5.141 4.480 0.000 0.000 0.315 80 M C -0.268 175.894 176.300 -0.231 0.000 1.134 80 M CA -0.174 55.018 55.300 -0.181 0.000 1.171 80 M CB 0.421 32.878 32.600 -0.238 0.000 1.413 80 M HN -0.030 nan 8.290 nan 0.000 0.467 81 V N 2.606 122.349 119.914 -0.285 0.000 2.525 81 V HA 0.529 4.649 4.120 0.000 0.000 0.299 81 V C -0.916 175.024 176.094 -0.257 0.000 1.034 81 V CA -0.420 61.777 62.300 -0.172 0.000 0.863 81 V CB 1.041 32.833 31.823 -0.051 0.000 0.999 81 V HN 0.792 nan 8.190 nan 0.000 0.423 82 F N 2.322 122.320 119.950 0.079 0.000 2.408 82 F HA 0.805 5.331 4.527 -0.000 0.000 0.325 82 F C 0.882 176.782 175.800 0.167 0.000 1.082 82 F CA -0.321 57.739 58.000 0.100 0.000 1.032 82 F CB 1.996 41.047 39.000 0.086 0.000 1.259 82 F HN 0.575 nan 8.300 nan 0.000 0.503 83 T N -1.986 112.750 114.554 0.302 0.000 2.864 83 T HA 0.426 4.776 4.350 0.000 0.000 0.299 83 T C -0.409 174.296 174.700 0.009 0.000 1.166 83 T CA -0.793 61.360 62.100 0.089 0.000 1.007 83 T CB 1.902 70.788 68.868 0.029 0.000 1.219 83 T HN 0.581 nan 8.240 nan 0.000 0.506 84 N N -0.894 117.708 118.700 -0.164 0.000 2.113 84 N HA 0.203 4.943 4.740 0.000 0.000 0.223 84 N C -0.697 174.750 175.510 -0.105 0.000 1.310 84 N CA -0.200 52.706 53.050 -0.240 0.000 0.896 84 N CB 0.553 38.651 38.487 -0.649 0.000 1.097 84 N HN 0.466 nan 8.380 nan 0.000 0.507 85 V N 2.025 121.920 119.914 -0.032 0.000 2.448 85 V HA 0.262 4.383 4.120 0.000 0.000 0.295 85 V C 0.269 176.434 176.094 0.118 0.000 1.025 85 V CA -0.843 61.526 62.300 0.114 0.000 0.859 85 V CB 1.392 33.283 31.823 0.114 0.000 0.988 85 V HN 0.140 nan 8.190 nan 0.000 0.431 86 Y N 4.764 125.085 120.300 0.036 0.000 2.220 86 Y HA -0.051 4.499 4.550 0.000 0.000 0.291 86 Y C 1.464 177.374 175.900 0.016 0.000 1.129 86 Y CA 1.779 59.895 58.100 0.025 0.000 1.161 86 Y CB 0.558 39.039 38.460 0.035 0.000 0.997 86 Y HN 0.782 nan 8.280 nan 0.000 0.522 87 N N 0.132 118.895 118.700 0.104 0.000 2.723 87 N HA 0.223 4.963 4.740 0.000 0.000 0.290 87 N C -3.321 172.205 175.510 0.027 0.000 1.882 87 N CA -1.661 51.404 53.050 0.026 0.000 0.851 87 N CB -0.012 38.547 38.487 0.119 0.000 1.234 87 N HN 0.083 nan 8.380 nan 0.000 0.491 88 P HA 0.219 nan 4.420 nan 0.000 0.268 88 P C -0.442 176.857 177.300 -0.002 0.000 1.205 88 P CA -0.029 63.074 63.100 0.005 0.000 0.771 88 P CB 0.994 32.683 31.700 -0.019 0.000 0.858 89 R N 1.627 122.131 120.500 0.006 0.000 2.574 89 R HA 0.428 4.768 4.340 0.000 0.000 0.288 89 R C 0.904 177.205 176.300 0.000 0.000 1.004 89 R CA -0.750 55.350 56.100 0.001 0.000 0.895 89 R CB 1.906 32.209 30.300 0.006 0.000 1.191 89 R HN 0.488 nan 8.270 nan 0.000 0.444 90 A N 2.087 124.905 122.820 -0.005 0.000 1.972 90 A HA -0.124 4.196 4.320 0.000 0.000 0.219 90 A C 1.672 179.255 177.584 -0.002 0.000 1.169 90 A CA 2.070 54.104 52.037 -0.005 0.000 0.635 90 A CB -0.162 18.833 19.000 -0.008 0.000 0.810 90 A HN 0.717 nan 8.150 nan 0.000 0.446 91 A N -1.026 121.793 122.820 -0.001 0.000 2.167 91 A HA 0.360 4.680 4.320 0.000 0.000 0.214 91 A C 0.749 178.334 177.584 0.001 0.000 1.151 91 A CA 0.408 52.445 52.037 -0.000 0.000 0.735 91 A CB -0.277 18.722 19.000 -0.000 0.000 0.802 91 A HN 0.428 nan 8.150 nan 0.000 0.467 92 I N 0.767 121.339 120.570 0.003 0.000 2.411 92 I HA 0.181 4.351 4.170 0.000 0.000 0.284 92 I C -0.724 175.396 176.117 0.005 0.000 1.012 92 I CA -0.406 60.897 61.300 0.004 0.000 1.119 92 I CB 1.691 39.696 38.000 0.008 0.000 1.261 92 I HN 0.138 nan 8.210 nan 0.000 0.448 93 E N 6.058 126.257 120.200 -0.002 0.000 2.344 93 E HA 0.220 4.570 4.350 0.000 0.000 0.270 93 E C 0.115 176.704 176.600 -0.018 0.000 1.021 93 E CA -0.045 56.351 56.400 -0.007 0.000 0.887 93 E CB 1.063 30.752 29.700 -0.017 0.000 0.997 93 E HN 0.450 nan 8.360 nan 0.000 0.429 94 R N 2.650 123.144 120.500 -0.009 0.000 2.659 94 R HA 0.090 4.430 4.340 0.000 0.000 0.418 94 R C 0.982 177.196 176.300 -0.143 0.000 1.076 94 R CA -0.127 55.961 56.100 -0.019 0.000 1.093 94 R CB 0.358 30.692 30.300 0.056 0.000 1.400 94 R HN 0.371 nan 8.270 nan 0.000 0.583 95 K N 0.600 120.821 120.400 -0.298 0.000 2.059 95 K HA -0.185 4.135 4.320 0.000 0.000 0.212 95 K C 1.812 177.976 176.600 -0.726 0.000 1.050 95 K CA 2.282 58.080 56.287 -0.815 0.000 0.927 95 K CB -0.098 32.141 32.500 -0.435 0.000 0.714 95 K HN 0.146 nan 8.250 nan 0.000 0.447 96 S N 0.596 116.105 115.700 -0.319 0.000 2.555 96 S HA -0.059 4.411 4.470 0.000 0.000 0.230 96 S C 1.051 175.584 174.600 -0.113 0.000 0.978 96 S CA 0.675 58.761 58.200 -0.190 0.000 0.934 96 S CB -0.047 63.089 63.200 -0.106 0.000 0.766 96 S HN 0.308 nan 8.310 nan 0.000 0.533 97 E N 0.010 120.158 120.200 -0.088 0.000 2.548 97 E HA 0.198 4.548 4.350 0.000 0.000 0.206 97 E C -0.905 175.777 176.600 0.137 0.000 1.005 97 E CA -0.588 55.826 56.400 0.023 0.000 0.951 97 E CB 0.209 29.932 29.700 0.039 0.000 1.035 97 E HN 0.439 nan 8.360 nan 0.000 0.470 98 Y N 1.925 122.244 120.300 0.033 0.000 2.805 98 Y HA 0.002 4.552 4.550 -0.000 0.000 0.337 98 Y C 0.888 176.818 175.900 0.051 0.000 1.252 98 Y CA -0.027 58.098 58.100 0.042 0.000 1.515 98 Y CB 0.176 38.662 38.460 0.042 0.000 1.305 98 Y HN -0.113 nan 8.280 nan 0.000 0.600 99 R N 2.186 122.812 120.500 0.209 0.000 2.514 99 R HA 0.284 4.624 4.340 0.000 0.000 0.301 99 R C -0.956 175.422 176.300 0.129 0.000 0.962 99 R CA -1.096 55.085 56.100 0.136 0.000 0.882 99 R CB 1.304 31.663 30.300 0.098 0.000 1.143 99 R HN 0.540 nan 8.270 nan 0.000 0.452 100 D N 1.268 121.755 120.400 0.146 0.000 2.341 100 D HA 0.136 4.777 4.640 0.000 0.000 0.245 100 D C -0.295 176.095 176.300 0.149 0.000 1.106 100 D CA 0.479 54.594 54.000 0.192 0.000 0.905 100 D CB 1.313 42.262 40.800 0.247 0.000 1.202 100 D HN 0.298 nan 8.370 nan 0.000 0.426 101 T N 1.857 116.492 114.554 0.135 0.000 2.809 101 T HA 0.520 4.870 4.350 0.000 0.000 0.284 101 T C 0.205 174.993 174.700 0.146 0.000 0.992 101 T CA -0.494 61.680 62.100 0.123 0.000 0.957 101 T CB 0.558 69.492 68.868 0.110 0.000 0.942 101 T HN 0.141 nan 8.240 nan 0.000 0.439 102 I N 3.296 123.955 120.570 0.148 0.000 2.389 102 I HA 0.435 4.605 4.170 0.000 0.000 0.288 102 I C -0.551 175.625 176.117 0.097 0.000 0.999 102 I CA -1.021 60.366 61.300 0.145 0.000 1.129 102 I CB 1.799 39.861 38.000 0.103 0.000 1.288 102 I HN 0.275 nan 8.210 nan 0.000 0.444 103 V N 6.800 126.762 119.914 0.081 0.000 2.357 103 V HA 0.450 4.571 4.120 0.000 0.000 0.284 103 V C 0.352 176.454 176.094 0.013 0.000 1.018 103 V CA -0.850 61.486 62.300 0.060 0.000 0.841 103 V CB 1.173 33.054 31.823 0.096 0.000 0.991 103 V HN 0.620 nan 8.190 nan 0.000 0.437 104 R N 2.389 122.877 120.500 -0.019 0.000 2.583 104 R HA 0.315 4.655 4.340 0.000 0.000 0.268 104 R C 0.273 176.488 176.300 -0.141 0.000 1.101 104 R CA -0.651 55.413 56.100 -0.060 0.000 1.180 104 R CB 0.615 30.881 30.300 -0.057 0.000 1.128 104 R HN 0.808 nan 8.270 nan 0.000 0.568 105 Q N 0.122 119.822 119.800 -0.167 0.000 2.283 105 Q HA 0.041 4.382 4.340 0.000 0.000 0.301 105 Q C 0.588 176.217 176.000 -0.618 0.000 1.063 105 Q CA 1.462 57.111 55.803 -0.256 0.000 0.952 105 Q CB 0.198 28.834 28.738 -0.170 0.000 1.166 105 Q HN 0.827 nan 8.270 nan 0.000 0.381 106 G N 2.104 110.574 108.800 -0.550 0.000 2.184 106 G HA2 -0.345 3.615 3.960 0.000 0.000 0.264 106 G HA3 -0.345 3.615 3.960 0.000 0.000 0.264 106 G C 0.223 174.871 174.900 -0.421 0.000 0.975 106 G CA 0.152 44.799 45.100 -0.754 0.000 0.642 106 G HN 1.043 nan 8.290 nan 0.000 0.536 107 A N -0.124 122.522 122.820 -0.289 0.000 2.445 107 A HA 0.613 4.933 4.320 0.000 0.000 0.242 107 A C 0.631 178.173 177.584 -0.071 0.000 1.075 107 A CA 1.397 53.357 52.037 -0.129 0.000 0.777 107 A CB 0.394 19.342 19.000 -0.087 0.000 1.013 107 A HN 0.775 nan 8.150 nan 0.000 0.493 108 T N 2.613 117.088 114.554 -0.130 0.000 2.779 108 T HA 0.525 4.875 4.350 0.000 0.000 0.280 108 T C -0.430 174.070 174.700 -0.333 0.000 0.987 108 T CA -0.130 61.814 62.100 -0.260 0.000 0.966 108 T CB 0.514 68.986 68.868 -0.659 0.000 0.933 108 T HN 0.433 nan 8.240 nan 0.000 0.442 109 L N 3.301 124.432 121.223 -0.153 0.000 2.295 109 L HA 0.519 4.859 4.340 0.000 0.000 0.281 109 L C 1.192 177.985 176.870 -0.128 0.000 1.018 109 L CA -0.933 53.819 54.840 -0.146 0.000 0.841 109 L CB 0.951 42.943 42.059 -0.111 0.000 1.218 109 L HN 0.729 nan 8.230 nan 0.000 0.424 110 G N 2.038 110.732 108.800 -0.176 0.000 2.636 110 G HA2 0.383 4.343 3.960 0.000 0.000 0.246 110 G HA3 0.383 4.343 3.960 0.000 0.000 0.246 110 G C 0.330 175.213 174.900 -0.029 0.000 1.216 110 G CA -0.260 44.788 45.100 -0.086 0.000 0.854 110 G HN 0.771 nan 8.290 nan 0.000 0.572 111 A N 0.739 123.569 122.820 0.016 0.000 2.566 111 A HA 0.277 4.597 4.320 0.000 0.000 0.245 111 A C 1.332 178.906 177.584 -0.017 0.000 1.056 111 A CA 0.869 52.912 52.037 0.010 0.000 0.757 111 A CB -0.326 18.692 19.000 0.030 0.000 0.979 111 A HN 1.503 nan 8.150 nan 0.000 0.508 112 N N -0.873 117.804 118.700 -0.039 0.000 2.800 112 N HA -0.195 4.545 4.740 0.000 0.000 0.250 112 N C 0.205 175.682 175.510 -0.055 0.000 1.078 112 N CA 1.171 54.195 53.050 -0.044 0.000 0.804 112 N CB -2.243 36.229 38.487 -0.025 0.000 1.135 112 N HN 1.298 nan 8.380 nan 0.000 0.565 113 C N -1.790 117.465 119.300 -0.076 0.000 2.553 113 C HA 0.804 5.264 4.460 0.000 0.000 0.345 113 C C 0.813 175.731 174.990 -0.120 0.000 1.369 113 C CA -0.294 58.673 59.018 -0.084 0.000 2.447 113 C CB 0.878 28.567 27.740 -0.086 0.000 2.358 113 C HN 0.458 nan 8.230 nan 0.000 0.676 114 T N 1.040 115.533 114.554 -0.102 0.000 2.916 114 T HA 0.572 4.922 4.350 0.000 0.000 0.298 114 T C -0.943 173.709 174.700 -0.080 0.000 1.031 114 T CA -0.353 61.686 62.100 -0.102 0.000 0.993 114 T CB 1.540 70.373 68.868 -0.058 0.000 1.045 114 T HN 0.738 nan 8.240 nan 0.000 0.454 115 V N 3.111 122.980 119.914 -0.074 0.000 2.378 115 V HA 0.374 4.494 4.120 0.000 0.000 0.288 115 V C 0.132 176.265 176.094 0.065 0.000 1.016 115 V CA -0.869 61.436 62.300 0.008 0.000 0.840 115 V CB 1.685 33.535 31.823 0.046 0.000 0.994 115 V HN 0.769 nan 8.190 nan 0.000 0.431 116 V N 4.589 124.541 119.914 0.064 0.000 2.572 116 V HA 0.077 4.197 4.120 0.000 0.000 0.291 116 V C 0.895 177.077 176.094 0.148 0.000 1.039 116 V CA -0.489 61.861 62.300 0.084 0.000 1.055 116 V CB 0.873 32.735 31.823 0.065 0.000 0.969 116 V HN 1.164 nan 8.190 nan 0.000 0.482 117 C N 3.751 123.149 119.300 0.164 0.000 2.665 117 C HA 0.571 5.031 4.460 0.000 0.000 0.416 117 C C 1.603 176.700 174.990 0.178 0.000 1.305 117 C CA 0.172 59.289 59.018 0.166 0.000 1.903 117 C CB -0.743 27.078 27.740 0.135 0.000 2.704 117 C HN 1.621 nan 8.230 nan 0.000 0.629 118 G N 1.408 110.285 108.800 0.128 0.000 2.259 118 G HA2 0.190 4.151 3.960 0.000 0.000 0.217 118 G HA3 0.190 4.151 3.960 0.000 0.000 0.217 118 G C 0.288 175.241 174.900 0.089 0.000 1.001 118 G CA 0.175 45.329 45.100 0.090 0.000 0.627 118 G HN 2.026 nan 8.290 nan 0.000 0.501 119 A N 0.377 123.261 122.820 0.107 0.000 2.371 119 A HA 0.702 5.022 4.320 0.000 0.000 0.257 119 A C 0.427 178.067 177.584 0.093 0.000 1.089 119 A CA 1.134 53.227 52.037 0.094 0.000 0.794 119 A CB 0.532 19.590 19.000 0.097 0.000 1.029 119 A HN 0.712 nan 8.150 nan 0.000 0.488 120 T N 2.406 117.006 114.554 0.077 0.000 2.797 120 T HA 0.519 4.869 4.350 0.000 0.000 0.279 120 T C -0.223 174.517 174.700 0.065 0.000 0.991 120 T CA 0.041 62.183 62.100 0.071 0.000 0.979 120 T CB 0.512 69.414 68.868 0.057 0.000 0.943 120 T HN 0.421 nan 8.240 nan 0.000 0.444 121 I N 2.816 123.424 120.570 0.063 0.000 2.321 121 I HA 0.415 4.585 4.170 0.000 0.000 0.291 121 I C 1.225 177.355 176.117 0.021 0.000 0.998 121 I CA -0.751 60.577 61.300 0.048 0.000 1.227 121 I CB 1.226 39.259 38.000 0.054 0.000 1.368 121 I HN 0.673 nan 8.210 nan 0.000 0.466 122 G N 5.502 114.314 108.800 0.021 0.000 2.634 122 G HA2 0.259 4.219 3.960 0.000 0.000 0.255 122 G HA3 0.259 4.219 3.960 0.000 0.000 0.255 122 G C 0.014 174.859 174.900 -0.091 0.000 1.205 122 G CA -0.655 44.441 45.100 -0.007 0.000 0.884 122 G HN 0.599 nan 8.290 nan 0.000 0.549 123 R N -0.421 119.987 120.500 -0.154 0.000 2.538 123 R HA 0.064 4.405 4.340 0.000 0.000 0.282 123 R C -0.333 175.727 176.300 -0.400 0.000 1.009 123 R CA 0.244 56.175 56.100 -0.282 0.000 1.063 123 R CB -0.096 30.099 30.300 -0.176 0.000 0.945 123 R HN 0.643 nan 8.270 nan 0.000 0.414 124 Y N -1.408 118.748 120.300 -0.241 0.000 4.538 124 Y HA -0.347 4.203 4.550 0.000 0.000 0.225 124 Y C 0.807 176.681 175.900 -0.044 0.000 1.074 124 Y CA 0.516 58.528 58.100 -0.146 0.000 1.942 124 Y CB -2.199 36.166 38.460 -0.160 0.000 1.618 124 Y HN 0.813 nan 8.280 nan 0.000 0.642 125 A N -0.012 122.816 122.820 0.013 0.000 2.409 125 A HA 0.449 4.770 4.320 0.000 0.000 0.246 125 A C -0.347 177.348 177.584 0.185 0.000 1.099 125 A CA 0.585 52.694 52.037 0.118 0.000 0.789 125 A CB 0.243 19.280 19.000 0.062 0.000 1.053 125 A HN 0.515 nan 8.150 nan 0.000 0.503 126 F N 0.832 120.814 119.950 0.053 0.000 2.671 126 F HA 0.468 4.996 4.527 0.001 0.000 0.332 126 F C -0.761 175.045 175.800 0.010 0.000 1.189 126 F CA -0.637 57.385 58.000 0.036 0.000 0.988 126 F CB 1.711 40.738 39.000 0.044 0.000 1.258 126 F HN 0.321 nan 8.300 nan 0.000 0.471 127 V N 5.840 125.752 119.914 -0.002 0.000 2.364 127 V HA 0.430 4.550 4.120 0.000 0.000 0.272 127 V C 0.863 177.012 176.094 0.092 0.000 1.036 127 V CA -0.477 61.851 62.300 0.045 0.000 0.880 127 V CB 0.902 32.702 31.823 -0.038 0.000 0.991 127 V HN 0.889 nan 8.190 nan 0.000 0.460 128 G N 3.833 112.758 108.800 0.209 0.000 2.559 128 G HA2 0.389 4.349 3.960 0.000 0.000 0.235 128 G HA3 0.389 4.349 3.960 0.000 0.000 0.235 128 G C 0.531 175.490 174.900 0.099 0.000 1.266 128 G CA 0.129 45.361 45.100 0.219 0.000 0.847 128 G HN 1.214 nan 8.290 nan 0.000 0.583 129 A N 0.360 123.241 122.820 0.101 0.000 2.584 129 A HA 0.476 4.796 4.320 0.000 0.000 0.239 129 A C 1.812 179.409 177.584 0.021 0.000 1.043 129 A CA 1.418 53.482 52.037 0.044 0.000 0.756 129 A CB -0.485 18.544 19.000 0.047 0.000 0.963 129 A HN 2.697 nan 8.150 nan 0.000 0.511 130 G N 0.845 109.645 108.800 -0.001 0.000 2.184 130 G HA2 0.106 4.066 3.960 0.000 0.000 0.264 130 G HA3 0.106 4.066 3.960 0.000 0.000 0.264 130 G C 0.696 175.589 174.900 -0.012 0.000 0.975 130 G CA 0.760 45.854 45.100 -0.010 0.000 0.642 130 G HN 2.290 nan 8.290 nan 0.000 0.536 131 A N -0.643 122.172 122.820 -0.008 0.000 2.406 131 A HA 0.634 4.954 4.320 0.000 0.000 0.243 131 A C 0.407 177.978 177.584 -0.020 0.000 1.082 131 A CA 0.636 52.669 52.037 -0.008 0.000 0.786 131 A CB 0.959 19.961 19.000 0.003 0.000 1.029 131 A HN 1.163 nan 8.150 nan 0.000 0.495 132 V N 2.681 122.586 119.914 -0.016 0.000 2.326 132 V HA 0.258 4.378 4.120 0.000 0.000 0.281 132 V C -0.241 175.849 176.094 -0.007 0.000 1.015 132 V CA -0.468 61.821 62.300 -0.019 0.000 0.823 132 V CB 1.216 33.027 31.823 -0.020 0.000 1.009 132 V HN 0.609 nan 8.190 nan 0.000 0.436 133 V N 5.947 125.859 119.914 -0.004 0.000 2.432 133 V HA 0.313 4.434 4.120 0.000 0.000 0.271 133 V C 0.735 176.848 176.094 0.033 0.000 1.046 133 V CA -0.200 62.108 62.300 0.015 0.000 0.945 133 V CB 1.369 33.202 31.823 0.017 0.000 0.992 133 V HN 1.061 nan 8.190 nan 0.000 0.471 134 N N 3.973 122.698 118.700 0.042 0.000 2.305 134 N HA 0.162 4.902 4.740 0.000 0.000 0.248 134 N C -0.398 175.159 175.510 0.080 0.000 1.290 134 N CA -0.578 52.514 53.050 0.069 0.000 0.873 134 N CB 0.709 39.230 38.487 0.058 0.000 1.261 134 N HN 0.796 nan 8.380 nan 0.000 0.504 135 K N -1.099 119.338 120.400 0.063 0.000 2.555 135 K HA 0.400 4.720 4.320 0.000 0.000 0.279 135 K C -1.606 175.027 176.600 0.056 0.000 0.986 135 K CA -0.708 55.615 56.287 0.060 0.000 0.880 135 K CB 0.917 33.447 32.500 0.049 0.000 1.474 135 K HN -0.337 nan 8.250 nan 0.000 0.433 136 D N 1.045 121.479 120.400 0.056 0.000 2.506 136 D HA 0.090 4.730 4.640 0.000 0.000 0.234 136 D C -0.492 175.841 176.300 0.054 0.000 1.143 136 D CA 0.065 54.100 54.000 0.058 0.000 0.871 136 D CB 0.941 41.776 40.800 0.059 0.000 1.190 136 D HN 0.290 nan 8.370 nan 0.000 0.459 137 V N 4.636 124.584 119.914 0.056 0.000 2.347 137 V HA 0.257 4.377 4.120 0.000 0.000 0.280 137 V C -1.998 174.144 176.094 0.081 0.000 1.021 137 V CA -1.653 60.679 62.300 0.053 0.000 0.847 137 V CB 1.541 33.390 31.823 0.044 0.000 0.990 137 V HN 0.421 nan 8.190 nan 0.000 0.444 138 P HA 0.078 nan 4.420 nan 0.000 0.269 138 P C -0.482 176.957 177.300 0.231 0.000 1.217 138 P CA -0.267 62.955 63.100 0.203 0.000 0.783 138 P CB 0.385 32.274 31.700 0.315 0.000 0.898 139 D N 1.792 122.329 120.400 0.228 0.000 2.525 139 D HA -0.031 4.609 4.640 0.000 0.000 0.235 139 D C 0.693 177.223 176.300 0.383 0.000 1.137 139 D CA 0.625 54.689 54.000 0.106 0.000 0.868 139 D CB -0.379 40.487 40.800 0.110 0.000 1.180 139 D HN 0.405 nan 8.370 nan 0.000 0.465 140 F N -1.667 118.517 119.950 0.390 0.000 2.825 140 F HA -0.308 4.219 4.527 0.001 0.000 0.358 140 F C 0.989 177.072 175.800 0.471 0.000 0.639 140 F CA 0.548 58.811 58.000 0.438 0.000 1.153 140 F CB -1.791 37.459 39.000 0.416 0.000 1.610 140 F HN 0.405 nan 8.300 nan 0.000 0.305 141 A N 0.906 123.971 122.820 0.408 0.000 2.440 141 A HA 0.539 4.859 4.320 0.000 0.000 0.251 141 A C -0.267 177.341 177.584 0.041 0.000 1.089 141 A CA -0.253 51.792 52.037 0.014 0.000 0.779 141 A CB 0.606 19.522 19.000 -0.140 0.000 1.022 141 A HN 0.382 nan 8.150 nan 0.000 0.492 142 L N 4.544 125.724 121.223 -0.072 0.000 2.257 142 L HA 0.601 4.941 4.340 0.000 0.000 0.290 142 L C -0.186 176.650 176.870 -0.056 0.000 1.044 142 L CA -0.159 54.679 54.840 -0.002 0.000 0.810 142 L CB 1.148 43.169 42.059 -0.063 0.000 1.193 142 L HN 0.706 nan 8.230 nan 0.000 0.425 143 V N 4.458 124.384 119.914 0.020 0.000 2.735 143 V HA 0.965 5.085 4.120 0.000 0.000 0.310 143 V C -0.598 175.510 176.094 0.024 0.000 1.061 143 V CA -0.373 61.921 62.300 -0.010 0.000 0.913 143 V CB 1.608 33.425 31.823 -0.010 0.000 1.005 143 V HN 0.825 nan 8.190 nan 0.000 0.428 144 V N 0.029 119.943 119.914 0.001 0.000 3.114 144 V HA 1.120 5.240 4.120 0.000 0.000 0.308 144 V C 0.179 176.272 176.094 -0.001 0.000 1.168 144 V CA -0.028 62.279 62.300 0.011 0.000 1.015 144 V CB 1.046 32.873 31.823 0.007 0.000 1.050 144 V HN 2.805 nan 8.190 nan 0.000 0.433 145 G N 0.506 109.307 108.800 0.001 0.000 2.603 145 G HA2 0.265 4.225 3.960 0.000 0.000 0.686 145 G HA3 0.265 4.225 3.960 0.000 0.000 0.686 145 G C -1.174 173.722 174.900 -0.005 0.000 1.286 145 G CA -0.287 44.811 45.100 -0.004 0.000 0.871 145 G HN 1.843 nan 8.290 nan 0.000 0.568 146 V N 3.151 123.061 119.914 -0.007 0.000 2.325 146 V HA 0.566 4.686 4.120 0.000 0.000 0.280 146 V C -0.956 175.133 176.094 -0.008 0.000 1.016 146 V CA -0.617 61.677 62.300 -0.009 0.000 0.818 146 V CB 1.052 32.868 31.823 -0.012 0.000 1.019 146 V HN 0.914 nan 8.190 nan 0.000 0.434 147 P HA 0.493 nan 4.420 nan 0.000 0.274 147 P C -0.342 176.956 177.300 -0.003 0.000 1.256 147 P CA -0.355 62.743 63.100 -0.003 0.000 0.795 147 P CB 1.178 32.880 31.700 0.002 0.000 1.038 148 A N 1.941 124.760 122.820 -0.001 0.000 2.440 148 A HA 0.403 4.723 4.320 0.000 0.000 0.251 148 A C 0.216 177.795 177.584 -0.008 0.000 1.089 148 A CA -0.136 51.899 52.037 -0.003 0.000 0.779 148 A CB -0.280 18.721 19.000 0.002 0.000 1.022 148 A HN 0.521 nan 8.150 nan 0.000 0.492 149 R N 0.663 121.153 120.500 -0.018 0.000 2.750 149 R HA 0.415 4.755 4.340 0.000 0.000 0.281 149 R C -0.422 175.844 176.300 -0.056 0.000 0.972 149 R CA -0.550 55.532 56.100 -0.030 0.000 0.912 149 R CB 1.599 31.883 30.300 -0.026 0.000 1.187 149 R HN 0.879 nan 8.270 nan 0.000 0.464 150 Q N 2.665 122.413 119.800 -0.087 0.000 2.304 150 Q HA 0.207 4.548 4.340 0.000 0.000 0.260 150 Q C 0.304 176.206 176.000 -0.163 0.000 0.965 150 Q CA 0.112 55.819 55.803 -0.159 0.000 0.898 150 Q CB 0.678 29.270 28.738 -0.243 0.000 1.196 150 Q HN 0.801 nan 8.270 nan 0.000 0.402 151 I N 0.142 120.606 120.570 -0.177 0.000 4.327 151 I HA 0.579 4.749 4.170 0.000 0.000 0.331 151 I C 0.522 176.530 176.117 -0.182 0.000 1.348 151 I CA -0.126 61.089 61.300 -0.142 0.000 1.152 151 I CB 1.039 38.986 38.000 -0.089 0.000 1.151 151 I HN 0.589 nan 8.210 nan 0.000 0.410 152 G N 0.295 108.913 108.800 -0.303 0.000 2.435 152 G HA2 0.386 4.347 3.960 0.000 0.000 0.296 152 G HA3 0.386 4.347 3.960 0.000 0.000 0.296 152 G C -2.571 172.021 174.900 -0.513 0.000 1.240 152 G CA -0.779 44.133 45.100 -0.313 0.000 0.872 152 G HN 0.165 nan 8.290 nan 0.000 0.480 153 W N -0.167 121.135 121.300 0.004 0.000 2.883 153 W HA 0.767 5.427 4.660 0.000 0.000 0.335 153 W C -0.261 176.248 176.519 -0.018 0.000 1.083 153 W CA -0.766 56.593 57.345 0.024 0.000 1.233 153 W CB 2.343 31.794 29.460 -0.015 0.000 1.412 153 W HN 0.185 nan 8.180 nan 0.000 0.490 154 M N 2.899 122.682 119.600 0.306 0.000 2.294 154 M HA 0.290 4.771 4.480 0.000 0.000 0.335 154 M C 0.425 176.839 176.300 0.190 0.000 1.079 154 M CA -0.613 54.797 55.300 0.184 0.000 0.982 154 M CB 1.779 34.504 32.600 0.208 0.000 1.651 154 M HN 0.576 nan 8.290 nan 0.000 0.437 155 S N 3.543 119.243 115.700 -0.000 0.000 2.589 155 S HA 0.270 4.741 4.470 0.000 0.000 0.265 155 S C 1.121 175.877 174.600 0.259 0.000 1.342 155 S CA -0.326 57.834 58.200 -0.068 0.000 1.005 155 S CB 1.011 64.190 63.200 -0.036 0.000 0.909 155 S HN 0.766 nan 8.310 nan 0.000 0.555 156 R N 0.070 120.747 120.500 0.294 0.000 2.117 156 R HA -0.199 4.141 4.340 0.000 0.000 0.243 156 R C 2.227 178.655 176.300 0.214 0.000 1.143 156 R CA 2.082 58.248 56.100 0.110 0.000 0.968 156 R CB -0.945 29.229 30.300 -0.209 0.000 0.863 156 R HN 0.923 nan 8.270 nan 0.000 0.444 157 H N -0.251 118.884 119.070 0.109 0.000 2.456 157 H HA -0.049 4.507 4.556 0.001 0.000 0.296 157 H C 0.796 176.157 175.328 0.055 0.000 1.079 157 H CA 1.568 57.653 56.048 0.061 0.000 1.322 157 H CB -0.035 29.748 29.762 0.035 0.000 1.388 157 H HN 0.440 nan 8.280 nan 0.000 0.538 158 G N 0.060 108.960 108.800 0.167 0.000 2.288 158 G HA2 -0.190 3.770 3.960 0.000 0.000 0.205 158 G HA3 -0.190 3.770 3.960 0.000 0.000 0.205 158 G C -0.552 174.367 174.900 0.032 0.000 1.071 158 G CA 0.093 45.252 45.100 0.099 0.000 0.788 158 G HN 0.548 nan 8.290 nan 0.000 0.491 159 E N -0.444 119.821 120.200 0.109 0.000 2.343 159 E HA 0.382 4.733 4.350 0.000 0.000 0.270 159 E C -0.006 176.605 176.600 0.019 0.000 0.895 159 E CA -0.893 55.541 56.400 0.056 0.000 0.767 159 E CB 1.540 31.340 29.700 0.168 0.000 1.248 159 E HN 0.328 nan 8.360 nan 0.000 0.440 160 Q N 1.419 121.206 119.800 -0.022 0.000 2.361 160 Q HA 0.118 4.458 4.340 0.000 0.000 0.276 160 Q C -0.410 175.583 176.000 -0.011 0.000 1.022 160 Q CA 0.338 56.132 55.803 -0.015 0.000 0.898 160 Q CB 0.599 29.322 28.738 -0.025 0.000 1.246 160 Q HN 0.298 nan 8.270 nan 0.000 0.410 161 L N 1.608 122.822 121.223 -0.014 0.000 2.375 161 L HA 0.121 4.461 4.340 0.000 0.000 0.271 161 L C 0.455 177.324 176.870 -0.002 0.000 1.107 161 L CA -0.468 54.336 54.840 -0.060 0.000 0.806 161 L CB 0.634 42.583 42.059 -0.184 0.000 1.146 161 L HN 0.558 nan 8.230 nan 0.000 0.447 162 D N 3.401 123.787 120.400 -0.023 0.000 2.608 162 D HA 0.312 4.952 4.640 0.000 0.000 0.224 162 D C -0.832 175.471 176.300 0.005 0.000 1.123 162 D CA 0.302 54.300 54.000 -0.003 0.000 1.030 162 D CB -0.329 40.460 40.800 -0.018 0.000 1.093 162 D HN 0.220 nan 8.370 nan 0.000 0.497 163 L N 2.698 123.951 121.223 0.050 0.000 2.388 163 L HA 0.509 4.850 4.340 0.000 0.000 0.264 163 L C -1.973 174.990 176.870 0.155 0.000 0.998 163 L CA -1.913 52.964 54.840 0.061 0.000 0.817 163 L CB 2.382 44.434 42.059 -0.012 0.000 1.338 163 L HN 0.086 nan 8.230 nan 0.000 0.414 164 P HA 0.056 nan 4.420 nan 0.000 0.272 164 P C 0.474 177.952 177.300 0.296 0.000 1.230 164 P CA -0.544 62.648 63.100 0.155 0.000 0.788 164 P CB 1.215 32.978 31.700 0.105 0.000 0.949 165 L N 0.798 122.145 121.223 0.208 0.000 2.046 165 L HA -0.027 4.313 4.340 0.000 0.000 0.208 165 L C 1.146 178.218 176.870 0.336 0.000 1.077 165 L CA 1.848 56.811 54.840 0.205 0.000 0.747 165 L CB -0.360 41.718 42.059 0.033 0.000 0.896 165 L HN 0.367 nan 8.230 nan 0.000 0.432 166 R N -2.210 118.427 120.500 0.228 0.000 2.912 166 R HA 0.602 4.942 4.340 0.000 0.000 0.262 166 R C -0.070 176.319 176.300 0.149 0.000 1.057 166 R CA -0.341 55.887 56.100 0.213 0.000 0.981 166 R CB 1.498 31.878 30.300 0.133 0.000 1.201 166 R HN 0.279 nan 8.270 nan 0.000 0.484 167 G N 0.708 109.577 108.800 0.115 0.000 2.464 167 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 167 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 167 G C -1.361 173.560 174.900 0.034 0.000 1.186 167 G CA -0.746 44.393 45.100 0.065 0.000 1.010 167 G HN 0.530 nan 8.290 nan 0.000 0.585 168 N N 0.995 119.702 118.700 0.013 0.000 2.371 168 N HA 0.711 5.451 4.740 0.000 0.000 0.291 168 N C -0.199 175.298 175.510 -0.022 0.000 1.053 168 N CA 0.403 53.445 53.050 -0.013 0.000 0.870 168 N CB 1.883 40.366 38.487 -0.006 0.000 1.503 168 N HN 1.700 nan 8.380 nan 0.000 0.485 169 A N 1.470 124.261 122.820 -0.049 0.000 2.483 169 A HA 0.605 4.925 4.320 0.000 0.000 0.294 169 A C -1.704 175.838 177.584 -0.071 0.000 1.077 169 A CA -0.667 51.341 52.037 -0.049 0.000 0.633 169 A CB 1.674 20.650 19.000 -0.040 0.000 1.318 169 A HN 0.532 nan 8.150 nan 0.000 0.455 170 E N -0.939 119.226 120.200 -0.058 0.000 2.367 170 E HA 0.707 5.057 4.350 0.000 0.000 0.273 170 E C -0.647 175.927 176.600 -0.044 0.000 0.903 170 E CA -0.655 55.712 56.400 -0.056 0.000 0.764 170 E CB 2.504 32.178 29.700 -0.045 0.000 1.252 170 E HN 1.342 nan 8.360 nan 0.000 0.446 171 A N 1.045 123.850 122.820 -0.025 0.000 2.609 171 A HA 0.743 5.063 4.320 0.000 0.000 0.291 171 A C -1.151 176.459 177.584 0.043 0.000 1.096 171 A CA -0.601 51.428 52.037 -0.013 0.000 0.684 171 A CB 2.162 21.133 19.000 -0.048 0.000 1.282 171 A HN 0.389 nan 8.150 nan 0.000 0.412 172 T N 0.512 115.082 114.554 0.026 0.000 2.861 172 T HA 0.437 4.788 4.350 0.000 0.000 0.287 172 T C -0.383 174.340 174.700 0.037 0.000 1.003 172 T CA -0.219 61.912 62.100 0.051 0.000 0.977 172 T CB 1.110 69.975 68.868 -0.005 0.000 0.996 172 T HN 1.177 nan 8.240 nan 0.000 0.448 173 C N 6.743 126.106 119.300 0.104 0.000 2.629 173 C HA 0.326 4.786 4.460 0.000 0.000 0.410 173 C C -0.765 174.189 174.990 -0.061 0.000 1.339 173 C CA -1.718 57.327 59.018 0.045 0.000 1.810 173 C CB -0.007 27.830 27.740 0.161 0.000 2.549 173 C HN 0.657 nan 8.230 nan 0.000 0.589 174 P HA -0.067 nan 4.420 nan 0.000 0.229 174 P C 1.003 178.076 177.300 -0.378 0.000 1.160 174 P CA 1.490 64.412 63.100 -0.298 0.000 0.777 174 P CB -0.124 31.329 31.700 -0.412 0.000 0.814 175 H N -0.174 118.790 119.070 -0.178 0.000 2.482 175 H HA 0.059 4.615 4.556 0.000 0.000 0.286 175 H C 1.620 176.881 175.328 -0.112 0.000 1.017 175 H CA 2.149 58.065 56.048 -0.219 0.000 1.322 175 H CB -0.313 29.111 29.762 -0.564 0.000 1.426 175 H HN 0.293 nan 8.280 nan 0.000 0.546 176 T N -4.632 109.937 114.554 0.025 0.000 2.958 176 T HA 0.292 4.642 4.350 0.000 0.000 0.256 176 T C 1.746 176.446 174.700 0.000 0.000 0.983 176 T CA 0.643 62.761 62.100 0.031 0.000 0.924 176 T CB 0.583 69.486 68.868 0.058 0.000 1.136 176 T HN 0.380 nan 8.240 nan 0.000 0.506 177 G N 2.680 111.471 108.800 -0.015 0.000 2.162 177 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 177 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 177 G C -0.091 174.791 174.900 -0.030 0.000 0.976 177 G CA 0.403 45.488 45.100 -0.026 0.000 0.655 177 G HN 1.094 nan 8.290 nan 0.000 0.533 178 E N 0.482 120.669 120.200 -0.023 0.000 2.383 178 E HA 0.470 4.820 4.350 0.000 0.000 0.264 178 E C 0.129 176.649 176.600 -0.132 0.000 1.050 178 E CA -0.503 55.835 56.400 -0.104 0.000 0.896 178 E CB 0.824 30.429 29.700 -0.158 0.000 0.982 178 E HN 0.456 nan 8.360 nan 0.000 0.424 179 R N 2.262 122.618 120.500 -0.239 0.000 2.368 179 R HA 0.337 4.677 4.340 0.000 0.000 0.302 179 R C -1.048 175.002 176.300 -0.416 0.000 1.002 179 R CA -0.572 55.413 56.100 -0.191 0.000 0.929 179 R CB 0.912 31.131 30.300 -0.136 0.000 1.073 179 R HN 0.531 nan 8.270 nan 0.000 0.464 180 Y N 1.881 122.065 120.300 -0.194 0.000 2.429 180 Y HA 0.483 5.034 4.550 0.000 0.000 0.342 180 Y C 0.147 175.907 175.900 -0.233 0.000 1.004 180 Y CA -0.793 57.142 58.100 -0.275 0.000 1.075 180 Y CB 1.700 39.944 38.460 -0.361 0.000 1.214 180 Y HN 0.315 nan 8.280 nan 0.000 0.455 181 I N 4.070 124.572 120.570 -0.113 0.000 2.436 181 I HA 0.277 4.448 4.170 0.000 0.000 0.289 181 I C -1.303 174.709 176.117 -0.175 0.000 1.010 181 I CA -0.910 60.318 61.300 -0.120 0.000 1.098 181 I CB 1.831 39.772 38.000 -0.099 0.000 1.266 181 I HN 0.330 nan 8.210 nan 0.000 0.434 182 L N 6.427 127.531 121.223 -0.198 0.000 2.264 182 L HA 0.538 4.879 4.340 0.000 0.000 0.289 182 L C -0.487 176.307 176.870 -0.126 0.000 1.044 182 L CA 0.509 55.198 54.840 -0.252 0.000 0.807 182 L CB 1.240 43.114 42.059 -0.308 0.000 1.192 182 L HN 0.535 nan 8.230 nan 0.000 0.425 183 T N 3.858 118.359 114.554 -0.089 0.000 2.847 183 T HA 0.295 4.645 4.350 0.000 0.000 0.291 183 T C -0.751 173.949 174.700 -0.000 0.000 0.998 183 T CA -0.414 61.666 62.100 -0.034 0.000 0.967 183 T CB 0.898 69.752 68.868 -0.023 0.000 0.954 183 T HN 0.646 nan 8.240 nan 0.000 0.441 184 D N 2.545 122.956 120.400 0.017 0.000 2.701 184 D HA -0.199 4.441 4.640 0.000 0.000 0.235 184 D C 1.256 177.604 176.300 0.079 0.000 1.155 184 D CA 1.795 55.822 54.000 0.045 0.000 0.649 184 D CB -1.138 39.686 40.800 0.041 0.000 1.050 184 D HN 1.286 nan 8.370 nan 0.000 0.425 185 G N -1.770 107.085 108.800 0.091 0.000 2.153 185 G HA2 -0.289 3.671 3.960 0.000 0.000 0.252 185 G HA3 -0.289 3.671 3.960 0.000 0.000 0.252 185 G C 0.276 175.324 174.900 0.248 0.000 0.994 185 G CA 0.326 45.551 45.100 0.208 0.000 0.698 185 G HN 0.585 nan 8.290 nan 0.000 0.521 186 V N 0.235 120.197 119.914 0.080 0.000 2.409 186 V HA 0.576 4.697 4.120 0.000 0.000 0.291 186 V C 0.621 176.634 176.094 -0.136 0.000 1.020 186 V CA -0.682 61.661 62.300 0.072 0.000 0.848 186 V CB 1.578 33.457 31.823 0.093 0.000 0.990 186 V HN 0.525 nan 8.190 nan 0.000 0.430 187 C N 7.605 126.752 119.300 -0.255 0.000 2.350 187 C HA 0.892 5.353 4.460 0.000 0.000 0.348 187 C C 0.222 175.239 174.990 0.045 0.000 1.260 187 C CA -0.516 58.287 59.018 -0.358 0.000 1.966 187 C CB 0.048 27.311 27.740 -0.795 0.000 2.380 187 C HN 1.091 nan 8.230 nan 0.000 0.535 188 R N 4.924 125.389 120.500 -0.060 0.000 2.739 188 R HA 0.578 4.918 4.340 0.000 0.000 0.271 188 R C -1.695 174.480 176.300 -0.208 0.000 1.010 188 R CA -0.965 55.159 56.100 0.039 0.000 0.897 188 R CB 0.816 31.153 30.300 0.062 0.000 1.236 188 R HN 0.652 nan 8.270 nan 0.000 0.466 189 L N 2.280 123.360 121.223 -0.237 0.000 2.455 189 L HA 0.249 4.589 4.340 0.000 0.000 0.272 189 L C 0.912 177.628 176.870 -0.256 0.000 1.174 189 L CA -0.072 54.498 54.840 -0.450 0.000 0.869 189 L CB 1.063 42.939 42.059 -0.304 0.000 1.130 189 L HN 0.917 nan 8.230 nan 0.000 0.474 190 A N 0.000 122.650 122.820 -0.283 0.000 2.254 190 A HA 0.000 4.320 4.320 0.000 0.000 0.244 190 A CA 0.000 51.938 52.037 -0.165 0.000 0.836 190 A CB 0.000 18.907 19.000 -0.154 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486