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 1g0u_1_V DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNN GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVPTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.681 174.700 -0.031 0.000 1.109 1 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 1 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 2 T N 2.978 117.515 114.554 -0.029 0.000 3.031 2 T HA 0.670 5.020 4.350 0.000 0.000 0.305 2 T C -0.552 174.141 174.700 -0.012 0.000 0.985 2 T CA -0.691 61.394 62.100 -0.024 0.000 1.008 2 T CB 0.318 69.163 68.868 -0.039 0.000 1.005 2 T HN 0.727 nan 8.240 nan 0.000 0.444 3 I N 0.877 121.449 120.570 0.004 0.000 2.647 3 I HA 0.960 5.130 4.170 0.000 0.000 0.295 3 I C -0.629 175.509 176.117 0.035 0.000 1.078 3 I CA -1.478 59.833 61.300 0.018 0.000 1.048 3 I CB 2.151 40.165 38.000 0.025 0.000 1.239 3 I HN 0.455 nan 8.210 nan 0.000 0.421 4 V N 1.220 121.163 119.914 0.047 0.000 3.114 4 V HA 1.036 5.156 4.120 0.000 0.000 0.308 4 V C -0.380 175.763 176.094 0.082 0.000 1.168 4 V CA -0.326 62.015 62.300 0.069 0.000 1.015 4 V CB 1.590 33.462 31.823 0.081 0.000 1.050 4 V HN 1.142 nan 8.190 nan 0.000 0.433 5 G N 0.893 109.753 108.800 0.099 0.000 2.643 5 G HA2 0.661 4.621 3.960 0.000 0.000 0.305 5 G HA3 0.661 4.621 3.960 0.000 0.000 0.305 5 G C -1.565 173.430 174.900 0.158 0.000 1.387 5 G CA -0.684 44.483 45.100 0.111 0.000 0.982 5 G HN 1.175 nan 8.290 nan 0.000 0.501 6 V N 2.235 122.271 119.914 0.203 0.000 2.483 6 V HA 0.448 4.568 4.120 0.000 0.000 0.297 6 V C 0.005 176.313 176.094 0.357 0.000 1.027 6 V CA -1.042 61.442 62.300 0.306 0.000 0.855 6 V CB 1.767 33.775 31.823 0.308 0.000 0.995 6 V HN 0.753 nan 8.190 nan 0.000 0.424 7 K N 4.884 125.513 120.400 0.380 0.000 2.201 7 K HA 0.618 4.938 4.320 0.000 0.000 0.278 7 K C -0.818 176.052 176.600 0.449 0.000 1.027 7 K CA -0.351 56.123 56.287 0.312 0.000 0.909 7 K CB 0.935 33.549 32.500 0.190 0.000 1.062 7 K HN 0.605 nan 8.250 nan 0.000 0.465 8 F N 1.943 121.989 119.950 0.160 0.000 2.631 8 F HA 0.347 4.874 4.527 0.000 0.000 0.350 8 F C 1.399 177.245 175.800 0.077 0.000 1.080 8 F CA -1.184 56.882 58.000 0.110 0.000 1.026 8 F CB 0.078 39.109 39.000 0.051 0.000 1.347 8 F HN 0.575 nan 8.300 nan 0.000 0.501 9 N N 0.614 119.429 118.700 0.192 0.000 2.182 9 N HA -0.289 4.451 4.740 0.000 0.000 0.192 9 N C -0.011 175.460 175.510 -0.065 0.000 1.007 9 N CA 2.210 55.293 53.050 0.054 0.000 0.873 9 N CB -0.648 37.888 38.487 0.082 0.000 0.998 9 N HN 0.811 nan 8.380 nan 0.000 0.436 10 N N -0.728 117.841 118.700 -0.220 0.000 2.622 10 N HA 0.410 5.150 4.740 0.000 0.000 0.293 10 N C -0.677 174.502 175.510 -0.552 0.000 1.788 10 N CA 0.302 53.202 53.050 -0.251 0.000 0.860 10 N CB 0.801 39.254 38.487 -0.056 0.000 1.388 10 N HN 0.543 nan 8.380 nan 0.000 0.496 11 G N -0.933 107.275 108.800 -0.987 0.000 2.404 11 G HA2 0.371 4.331 3.960 0.000 0.000 0.253 11 G HA3 0.371 4.331 3.960 0.000 0.000 0.253 11 G C -2.095 172.204 174.900 -1.002 0.000 1.253 11 G CA 0.077 44.561 45.100 -1.026 0.000 0.917 11 G HN 0.509 nan 8.290 nan 0.000 0.480 12 V N -1.246 118.435 119.914 -0.389 0.000 3.147 12 V HA 0.807 4.927 4.120 0.000 0.000 0.299 12 V C -1.439 174.909 176.094 0.424 0.000 1.302 12 V CA -0.062 62.316 62.300 0.129 0.000 1.015 12 V CB 1.726 33.572 31.823 0.037 0.000 1.086 12 V HN 1.955 nan 8.190 nan 0.000 0.437 13 V N 6.775 126.905 119.914 0.360 0.000 2.925 13 V HA 0.827 4.947 4.120 0.000 0.000 0.311 13 V C -0.964 175.200 176.094 0.116 0.000 1.104 13 V CA -0.214 62.196 62.300 0.184 0.000 0.954 13 V CB 1.973 33.841 31.823 0.074 0.000 1.022 13 V HN 1.148 nan 8.190 nan 0.000 0.427 14 I N 3.366 123.968 120.570 0.054 0.000 2.865 14 I HA 1.047 5.217 4.170 0.000 0.000 0.302 14 I C -0.630 175.496 176.117 0.015 0.000 1.140 14 I CA -0.671 60.663 61.300 0.057 0.000 1.021 14 I CB 2.022 40.072 38.000 0.083 0.000 1.233 14 I HN 0.910 nan 8.210 nan 0.000 0.427 15 A N 3.128 125.963 122.820 0.025 0.000 2.583 15 A HA 1.053 5.373 4.320 0.000 0.000 0.289 15 A C -1.180 176.412 177.584 0.013 0.000 1.151 15 A CA -0.224 51.817 52.037 0.006 0.000 0.695 15 A CB 1.675 20.678 19.000 0.006 0.000 1.290 15 A HN 1.863 nan 8.150 nan 0.000 0.419 16 A N 0.075 122.895 122.820 -0.001 0.000 2.601 16 A HA 0.667 4.987 4.320 0.000 0.000 0.291 16 A C -1.125 176.443 177.584 -0.027 0.000 1.075 16 A CA 0.017 52.049 52.037 -0.009 0.000 0.671 16 A CB 0.669 19.666 19.000 -0.004 0.000 1.277 16 A HN 1.219 nan 8.150 nan 0.000 0.417 17 D N -0.620 119.756 120.400 -0.041 0.000 2.478 17 D HA 0.440 5.080 4.640 0.000 0.000 0.274 17 D C 0.306 176.581 176.300 -0.042 0.000 1.234 17 D CA 0.600 54.561 54.000 -0.065 0.000 1.069 17 D CB 0.706 41.451 40.800 -0.091 0.000 1.113 17 D HN 0.684 nan 8.370 nan 0.000 0.571 18 T N -3.067 111.459 114.554 -0.048 0.000 3.442 18 T HA 0.233 4.583 4.350 0.000 0.000 0.295 18 T C 0.410 175.101 174.700 -0.016 0.000 1.007 18 T CA -0.758 61.328 62.100 -0.023 0.000 0.962 18 T CB -0.016 68.839 68.868 -0.020 0.000 1.187 18 T HN 0.472 nan 8.240 nan 0.000 0.490 19 R N 0.978 121.466 120.500 -0.021 0.000 2.445 19 R HA 0.661 5.001 4.340 0.000 0.000 0.308 19 R C -1.115 175.184 176.300 -0.001 0.000 0.961 19 R CA -0.335 55.757 56.100 -0.013 0.000 0.862 19 R CB 1.393 31.678 30.300 -0.025 0.000 1.144 19 R HN 0.166 nan 8.270 nan 0.000 0.447 20 S N 2.248 117.953 115.700 0.007 0.000 2.454 20 S HA 0.453 4.923 4.470 0.000 0.000 0.306 20 S C -1.022 173.584 174.600 0.010 0.000 1.100 20 S CA -0.464 57.745 58.200 0.014 0.000 1.087 20 S CB 1.266 64.481 63.200 0.024 0.000 1.019 20 S HN 0.678 nan 8.310 nan 0.000 0.480 21 T N 2.484 117.043 114.554 0.008 0.000 2.881 21 T HA 0.473 4.823 4.350 0.000 0.000 0.291 21 T C -0.888 173.816 174.700 0.007 0.000 0.990 21 T CA -0.784 61.320 62.100 0.006 0.000 0.976 21 T CB 1.254 70.124 68.868 0.002 0.000 0.970 21 T HN 0.585 nan 8.240 nan 0.000 0.438 22 Q N 2.387 122.192 119.800 0.007 0.000 2.421 22 Q HA 0.496 4.836 4.340 0.000 0.000 0.242 22 Q C 1.158 177.161 176.000 0.005 0.000 1.024 22 Q CA 0.308 56.115 55.803 0.007 0.000 0.891 22 Q CB 0.813 29.555 28.738 0.007 0.000 1.222 22 Q HN 1.242 nan 8.270 nan 0.000 0.483 23 G N 4.399 113.201 108.800 0.004 0.000 2.556 23 G HA2 -0.274 3.686 3.960 0.000 0.000 0.283 23 G HA3 -0.274 3.686 3.960 0.000 0.000 0.283 23 G C -1.835 173.067 174.900 0.003 0.000 1.177 23 G CA -0.055 45.047 45.100 0.004 0.000 0.978 23 G HN 0.626 nan 8.290 nan 0.000 0.554 24 P HA 0.374 nan 4.420 nan 0.000 0.263 24 P C -0.061 177.242 177.300 0.005 0.000 1.448 24 P CA 0.083 63.186 63.100 0.005 0.000 0.983 24 P CB 0.203 31.906 31.700 0.005 0.000 1.481 25 I N 0.553 121.126 120.570 0.005 0.000 2.377 25 I HA 0.191 4.361 4.170 0.000 0.000 0.293 25 I C 0.468 176.588 176.117 0.006 0.000 0.987 25 I CA -1.202 60.101 61.300 0.005 0.000 1.185 25 I CB 2.226 40.228 38.000 0.005 0.000 1.341 25 I HN -0.324 nan 8.210 nan 0.000 0.455 26 V N 6.502 126.420 119.914 0.006 0.000 2.415 26 V HA 0.135 4.255 4.120 0.000 0.000 0.267 26 V C 1.278 177.377 176.094 0.008 0.000 1.042 26 V CA 0.263 62.567 62.300 0.007 0.000 1.000 26 V CB 0.724 32.552 31.823 0.007 0.000 1.015 26 V HN 1.017 nan 8.190 nan 0.000 0.478 27 A N 4.282 127.107 122.820 0.009 0.000 1.850 27 A HA 0.057 4.377 4.320 0.000 0.000 0.212 27 A C 1.045 178.638 177.584 0.014 0.000 1.208 27 A CA 0.727 52.771 52.037 0.011 0.000 0.609 27 A CB 0.029 19.037 19.000 0.013 0.000 0.860 27 A HN 0.682 nan 8.150 nan 0.000 0.448 28 D N -0.753 119.656 120.400 0.016 0.000 2.481 28 D HA 0.344 4.984 4.640 0.000 0.000 0.246 28 D C -0.000 176.309 176.300 0.014 0.000 1.109 28 D CA -0.359 53.652 54.000 0.019 0.000 0.845 28 D CB 1.179 41.994 40.800 0.026 0.000 1.160 28 D HN 0.146 nan 8.370 nan 0.000 0.534 29 K N 2.105 122.513 120.400 0.013 0.000 2.525 29 K HA 0.053 4.373 4.320 0.000 0.000 0.192 29 K C 0.683 177.286 176.600 0.005 0.000 1.029 29 K CA 0.210 56.501 56.287 0.007 0.000 1.029 29 K CB 0.202 32.707 32.500 0.009 0.000 0.814 29 K HN 0.351 nan 8.250 nan 0.000 0.503 30 N N 0.675 119.382 118.700 0.012 0.000 2.498 30 N HA 0.009 4.749 4.740 0.000 0.000 0.272 30 N C -0.283 175.244 175.510 0.028 0.000 1.534 30 N CA -0.408 52.650 53.050 0.013 0.000 0.873 30 N CB 0.297 38.792 38.487 0.013 0.000 1.415 30 N HN 0.160 nan 8.380 nan 0.000 0.496 31 C N 0.169 119.489 119.300 0.033 0.000 2.705 31 C HA 0.787 5.247 4.460 0.000 0.000 0.365 31 C C 1.098 176.127 174.990 0.066 0.000 1.353 31 C CA -0.540 58.511 59.018 0.054 0.000 2.339 31 C CB 0.019 27.792 27.740 0.055 0.000 2.576 31 C HN 0.378 nan 8.230 nan 0.000 0.716 32 A N 1.220 124.101 122.820 0.100 0.000 2.304 32 A HA 0.630 4.950 4.320 0.000 0.000 0.323 32 A C 0.525 178.168 177.584 0.098 0.000 1.195 32 A CA -0.718 51.395 52.037 0.127 0.000 0.826 32 A CB 0.543 19.662 19.000 0.199 0.000 1.184 32 A HN 0.967 nan 8.150 nan 0.000 0.496 33 K N 1.468 121.878 120.400 0.016 0.000 2.373 33 K HA 0.192 4.512 4.320 0.000 0.000 0.200 33 K C -0.703 175.650 176.600 -0.411 0.000 1.054 33 K CA -0.146 56.054 56.287 -0.145 0.000 1.065 33 K CB 0.291 32.759 32.500 -0.053 0.000 0.886 33 K HN 0.457 nan 8.250 nan 0.000 0.546 34 L N 3.113 124.264 121.223 -0.120 0.000 2.283 34 L HA 0.140 4.480 4.340 0.000 0.000 0.287 34 L C -0.295 176.634 176.870 0.098 0.000 1.073 34 L CA 0.157 55.018 54.840 0.035 0.000 0.822 34 L CB -0.060 42.176 42.059 0.295 0.000 1.186 34 L HN 0.108 nan 8.230 nan 0.000 0.436 35 H N 3.241 122.473 119.070 0.271 0.000 2.499 35 H HA 0.431 4.987 4.556 0.000 0.000 0.340 35 H C -0.203 175.050 175.328 -0.126 0.000 1.148 35 H CA -0.697 55.398 56.048 0.078 0.000 1.215 35 H CB 1.519 31.288 29.762 0.010 0.000 1.529 35 H HN 0.411 nan 8.280 nan 0.000 0.510 36 R N 2.613 122.827 120.500 -0.477 0.000 2.229 36 R HA 0.269 4.609 4.340 0.000 0.000 0.328 36 R C 0.445 176.399 176.300 -0.577 0.000 1.009 36 R CA -0.255 55.113 56.100 -1.220 0.000 0.864 36 R CB 0.368 29.773 30.300 -1.492 0.000 1.085 36 R HN 0.641 nan 8.270 nan 0.000 0.453 37 I N 1.415 121.702 120.570 -0.473 0.000 2.628 37 I HA -0.021 4.149 4.170 0.000 0.000 0.255 37 I C 0.541 176.507 176.117 -0.253 0.000 1.119 37 I CA 0.566 61.714 61.300 -0.253 0.000 1.448 37 I CB 0.399 38.317 38.000 -0.137 0.000 1.133 37 I HN 0.638 nan 8.210 nan 0.000 0.438 38 S N -1.249 114.270 115.700 -0.303 0.000 2.596 38 S HA 0.370 4.840 4.470 0.000 0.000 0.270 38 S C -2.353 172.099 174.600 -0.246 0.000 1.155 38 S CA -1.114 56.963 58.200 -0.205 0.000 0.827 38 S CB 1.431 64.573 63.200 -0.098 0.000 1.130 38 S HN -0.256 nan 8.310 nan 0.000 0.467 39 P HA -0.143 nan 4.420 nan 0.000 0.219 39 P C 0.315 177.700 177.300 0.142 0.000 1.153 39 P CA 1.774 64.871 63.100 -0.005 0.000 0.865 39 P CB 0.012 31.734 31.700 0.037 0.000 0.788 40 K N -1.796 118.674 120.400 0.116 0.000 2.564 40 K HA 0.295 4.615 4.320 0.000 0.000 0.205 40 K C -0.073 176.672 176.600 0.242 0.000 1.053 40 K CA -0.092 56.336 56.287 0.236 0.000 1.072 40 K CB 0.656 33.256 32.500 0.167 0.000 0.822 40 K HN 0.144 nan 8.250 nan 0.000 0.497 41 I N 0.904 121.545 120.570 0.117 0.000 2.468 41 I HA 0.330 4.500 4.170 0.000 0.000 0.284 41 I C -1.256 174.851 176.117 -0.017 0.000 1.038 41 I CA -0.780 60.587 61.300 0.113 0.000 1.083 41 I CB 0.934 38.952 38.000 0.031 0.000 1.223 41 I HN -0.032 nan 8.210 nan 0.000 0.443 42 W N 5.929 127.262 121.300 0.055 0.000 2.799 42 W HA 0.704 5.364 4.660 0.000 0.000 0.349 42 W C -0.284 176.273 176.519 0.064 0.000 1.100 42 W CA -0.494 56.879 57.345 0.046 0.000 1.174 42 W CB 1.814 31.295 29.460 0.035 0.000 1.427 42 W HN 0.569 nan 8.180 nan 0.000 0.547 43 C N 0.601 120.080 119.300 0.299 0.000 2.994 43 C HA 0.973 5.433 4.460 0.000 0.000 0.305 43 C C -0.440 174.642 174.990 0.154 0.000 1.251 43 C CA -0.986 58.159 59.018 0.211 0.000 1.478 43 C CB 0.719 28.561 27.740 0.171 0.000 1.922 43 C HN 0.971 nan 8.230 nan 0.000 0.472 44 A N 1.566 124.448 122.820 0.103 0.000 2.337 44 A HA 0.981 5.301 4.320 0.000 0.000 0.329 44 A C 0.094 177.707 177.584 0.049 0.000 1.146 44 A CA 0.260 52.304 52.037 0.012 0.000 0.800 44 A CB 1.035 20.056 19.000 0.034 0.000 1.220 44 A HN 2.212 nan 8.150 nan 0.000 0.472 45 G N -0.475 108.341 108.800 0.028 0.000 2.533 45 G HA2 0.822 4.782 3.960 0.000 0.000 0.304 45 G HA3 0.822 4.782 3.960 0.000 0.000 0.304 45 G C -0.699 174.261 174.900 0.100 0.000 1.263 45 G CA -0.018 45.153 45.100 0.119 0.000 0.964 45 G HN 1.664 nan 8.290 nan 0.000 0.479 46 A N -0.789 122.103 122.820 0.120 0.000 2.556 46 A HA 1.072 5.392 4.320 0.000 0.000 0.294 46 A C 0.359 178.025 177.584 0.135 0.000 1.091 46 A CA 0.364 52.451 52.037 0.084 0.000 0.704 46 A CB 1.509 20.523 19.000 0.024 0.000 1.300 46 A HN 2.644 nan 8.150 nan 0.000 0.406 47 G N -0.610 108.240 108.800 0.084 0.000 2.358 47 G HA2 0.225 4.185 3.960 0.000 0.000 0.198 47 G HA3 0.225 4.185 3.960 0.000 0.000 0.198 47 G C -0.175 174.777 174.900 0.087 0.000 1.220 47 G CA -0.113 45.058 45.100 0.119 0.000 1.187 47 G HN 1.435 nan 8.290 nan 0.000 0.544 48 T N 2.260 116.867 114.554 0.090 0.000 2.775 48 T HA 0.468 4.818 4.350 0.000 0.000 0.281 48 T C 1.774 176.505 174.700 0.052 0.000 0.908 48 T CA 1.137 63.269 62.100 0.053 0.000 1.123 48 T CB 0.852 69.741 68.868 0.036 0.000 0.879 48 T HN 1.629 nan 8.240 nan 0.000 0.547 49 A N 4.014 126.865 122.820 0.053 0.000 1.958 49 A HA -0.147 4.173 4.320 0.000 0.000 0.221 49 A C 2.567 180.174 177.584 0.039 0.000 1.178 49 A CA 2.053 54.128 52.037 0.064 0.000 0.642 49 A CB -0.966 18.071 19.000 0.061 0.000 0.816 49 A HN 0.897 nan 8.150 nan 0.000 0.453 50 A N -0.303 122.527 122.820 0.016 0.000 1.908 50 A HA -0.204 4.116 4.320 0.000 0.000 0.218 50 A C 1.790 179.359 177.584 -0.024 0.000 1.181 50 A CA 1.964 53.996 52.037 -0.009 0.000 0.627 50 A CB -0.555 18.436 19.000 -0.014 0.000 0.818 50 A HN 0.501 nan 8.150 nan 0.000 0.445 51 D N -0.435 119.957 120.400 -0.013 0.000 2.117 51 D HA -0.109 4.531 4.640 0.000 0.000 0.198 51 D C 2.354 178.646 176.300 -0.013 0.000 0.982 51 D CA 2.114 56.100 54.000 -0.022 0.000 0.828 51 D CB -0.750 40.039 40.800 -0.018 0.000 0.967 51 D HN 0.623 nan 8.370 nan 0.000 0.464 52 T N -0.998 113.570 114.554 0.024 0.000 2.867 52 T HA -0.159 4.191 4.350 0.000 0.000 0.268 52 T C 1.829 176.473 174.700 -0.094 0.000 1.057 52 T CA 1.349 63.478 62.100 0.049 0.000 1.136 52 T CB 0.002 68.983 68.868 0.188 0.000 0.874 52 T HN -0.030 nan 8.240 nan 0.000 0.466 53 E N 2.264 122.372 120.200 -0.153 0.000 2.028 53 E HA 0.137 4.487 4.350 0.000 0.000 0.190 53 E C 2.416 178.888 176.600 -0.213 0.000 0.984 53 E CA 1.393 57.604 56.400 -0.315 0.000 0.800 53 E CB -0.999 28.585 29.700 -0.192 0.000 0.758 53 E HN 0.516 nan 8.360 nan 0.000 0.448 54 A N 0.539 123.283 122.820 -0.125 0.000 1.859 54 A HA -0.210 4.110 4.320 0.000 0.000 0.217 54 A C 2.615 180.136 177.584 -0.105 0.000 1.198 54 A CA 2.055 54.032 52.037 -0.101 0.000 0.629 54 A CB -1.261 17.696 19.000 -0.073 0.000 0.830 54 A HN 0.238 nan 8.150 nan 0.000 0.446 55 V N -0.539 119.331 119.914 -0.073 0.000 2.392 55 V HA -0.231 3.889 4.120 0.000 0.000 0.249 55 V C 2.763 178.799 176.094 -0.097 0.000 1.059 55 V CA 2.625 64.890 62.300 -0.058 0.000 1.051 55 V CB -0.805 31.038 31.823 0.034 0.000 0.658 55 V HN 0.697 nan 8.190 nan 0.000 0.455 56 T N -1.068 113.417 114.554 -0.115 0.000 2.668 56 T HA -0.214 4.136 4.350 0.000 0.000 0.262 56 T C 1.868 176.480 174.700 -0.145 0.000 1.045 56 T CA 1.710 63.734 62.100 -0.126 0.000 1.152 56 T CB -0.172 68.571 68.868 -0.208 0.000 0.864 56 T HN 0.529 nan 8.240 nan 0.000 0.419 57 Q N 0.104 119.804 119.800 -0.166 0.000 2.061 57 Q HA -0.114 4.226 4.340 0.000 0.000 0.204 57 Q C 2.384 178.307 176.000 -0.128 0.000 0.984 57 Q CA 1.261 56.979 55.803 -0.142 0.000 0.846 57 Q CB -0.388 28.271 28.738 -0.131 0.000 0.902 57 Q HN 0.306 nan 8.270 nan 0.000 0.421 58 L N 0.578 121.718 121.223 -0.138 0.000 2.012 58 L HA -0.211 4.129 4.340 0.000 0.000 0.210 58 L C 1.992 178.770 176.870 -0.154 0.000 1.073 58 L CA 1.659 56.408 54.840 -0.152 0.000 0.748 58 L CB -0.484 41.449 42.059 -0.211 0.000 0.891 58 L HN 0.132 nan 8.230 nan 0.000 0.431 59 I N 0.106 120.580 120.570 -0.160 0.000 2.202 59 I HA -0.137 4.033 4.170 0.000 0.000 0.242 59 I C 2.574 178.624 176.117 -0.112 0.000 1.091 59 I CA 1.582 62.800 61.300 -0.136 0.000 1.368 59 I CB -1.419 36.510 38.000 -0.118 0.000 1.058 59 I HN 0.334 nan 8.210 nan 0.000 0.410 60 G N -0.832 107.900 108.800 -0.114 0.000 2.503 60 G HA2 -0.357 3.603 3.960 0.000 0.000 0.221 60 G HA3 -0.357 3.603 3.960 0.000 0.000 0.221 60 G C 1.821 176.665 174.900 -0.094 0.000 1.131 60 G CA 1.389 46.421 45.100 -0.114 0.000 0.756 60 G HN 0.465 nan 8.290 nan 0.000 0.572 61 S N 1.009 116.655 115.700 -0.090 0.000 2.335 61 S HA -0.157 4.313 4.470 0.000 0.000 0.216 61 S C 2.324 176.891 174.600 -0.054 0.000 1.032 61 S CA 1.630 59.789 58.200 -0.069 0.000 1.000 61 S CB -0.476 62.682 63.200 -0.070 0.000 0.928 61 S HN 0.354 nan 8.310 nan 0.000 0.434 62 N N 1.541 120.201 118.700 -0.066 0.000 2.258 62 N HA -0.042 4.698 4.740 0.000 0.000 0.187 62 N C 1.673 177.166 175.510 -0.030 0.000 1.012 62 N CA 1.083 54.102 53.050 -0.052 0.000 0.870 62 N CB -0.482 37.958 38.487 -0.079 0.000 0.977 62 N HN 0.412 nan 8.380 nan 0.000 0.434 63 I N 1.186 121.728 120.570 -0.047 0.000 2.233 63 I HA -0.140 4.030 4.170 0.000 0.000 0.243 63 I C 2.298 178.427 176.117 0.019 0.000 1.093 63 I CA 0.820 62.105 61.300 -0.025 0.000 1.380 63 I CB -0.906 37.060 38.000 -0.057 0.000 1.067 63 I HN 0.245 nan 8.210 nan 0.000 0.413 64 E N 0.950 121.145 120.200 -0.009 0.000 2.085 64 E HA -0.225 4.125 4.350 0.000 0.000 0.194 64 E C 2.409 179.025 176.600 0.026 0.000 0.994 64 E CA 1.205 57.605 56.400 -0.001 0.000 0.801 64 E CB 0.050 29.736 29.700 -0.022 0.000 0.743 64 E HN 0.406 nan 8.360 nan 0.000 0.453 65 L N 0.114 121.355 121.223 0.029 0.000 2.005 65 L HA -0.199 4.141 4.340 0.000 0.000 0.207 65 L C 2.878 179.793 176.870 0.075 0.000 1.072 65 L CA 1.468 56.335 54.840 0.045 0.000 0.744 65 L CB -0.949 41.125 42.059 0.026 0.000 0.895 65 L HN 0.372 nan 8.230 nan 0.000 0.433 66 H N -0.270 118.780 119.070 -0.033 0.000 2.390 66 H HA -0.204 4.352 4.556 0.000 0.000 0.298 66 H C 2.438 177.778 175.328 0.020 0.000 1.106 66 H CA 1.942 57.962 56.048 -0.047 0.000 1.297 66 H CB 0.301 30.019 29.762 -0.074 0.000 1.375 66 H HN 0.298 nan 8.280 nan 0.000 0.509 67 S N -0.157 115.602 115.700 0.099 0.000 2.343 67 S HA -0.123 4.347 4.470 0.000 0.000 0.219 67 S C 2.316 176.930 174.600 0.024 0.000 1.033 67 S CA 1.068 59.300 58.200 0.053 0.000 1.014 67 S CB -0.405 62.831 63.200 0.059 0.000 0.915 67 S HN 0.267 nan 8.310 nan 0.000 0.435 68 L N 0.835 122.081 121.223 0.038 0.000 1.997 68 L HA -0.106 4.234 4.340 0.000 0.000 0.216 68 L C 2.315 179.214 176.870 0.049 0.000 1.074 68 L CA 2.213 57.074 54.840 0.034 0.000 0.763 68 L CB -1.651 40.430 42.059 0.037 0.000 0.890 68 L HN 0.571 nan 8.230 nan 0.000 0.434 69 Y N 0.259 120.509 120.300 -0.085 0.000 2.256 69 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 69 Y C 2.445 178.263 175.900 -0.136 0.000 1.155 69 Y CA 1.940 59.977 58.100 -0.105 0.000 1.203 69 Y CB -0.200 38.184 38.460 -0.126 0.000 0.980 69 Y HN 0.416 nan 8.280 nan 0.000 0.530 70 T N -4.303 110.305 114.554 0.089 0.000 3.069 70 T HA 0.156 4.506 4.350 0.000 0.000 0.252 70 T C 0.820 175.510 174.700 -0.016 0.000 1.053 70 T CA 0.405 62.511 62.100 0.010 0.000 0.964 70 T CB -0.465 68.325 68.868 -0.130 0.000 1.005 70 T HN 0.202 nan 8.240 nan 0.000 0.532 71 S N 0.880 116.572 115.700 -0.014 0.000 3.477 71 S HA -0.177 4.293 4.470 0.000 0.000 0.357 71 S C 0.158 174.758 174.600 0.000 0.000 1.083 71 S CA 0.610 58.803 58.200 -0.012 0.000 1.042 71 S CB -1.369 61.815 63.200 -0.026 0.000 0.911 71 S HN 0.766 nan 8.310 nan 0.000 0.490 72 R N 0.450 120.955 120.500 0.009 0.000 2.750 72 R HA 0.367 4.707 4.340 0.000 0.000 0.281 72 R C -0.448 175.875 176.300 0.039 0.000 0.972 72 R CA -0.970 55.144 56.100 0.024 0.000 0.912 72 R CB 0.963 31.280 30.300 0.029 0.000 1.187 72 R HN 0.150 nan 8.270 nan 0.000 0.464 73 E N 2.735 122.959 120.200 0.040 0.000 2.414 73 E HA 0.079 4.429 4.350 0.000 0.000 0.263 73 E C -2.084 174.550 176.600 0.056 0.000 1.000 73 E CA -1.347 55.080 56.400 0.045 0.000 0.914 73 E CB 0.370 30.097 29.700 0.046 0.000 0.948 73 E HN 0.270 nan 8.360 nan 0.000 0.444 74 P HA 0.095 nan 4.420 nan 0.000 0.270 74 P C -0.431 176.891 177.300 0.035 0.000 1.223 74 P CA 0.168 63.299 63.100 0.051 0.000 0.785 74 P CB 0.629 32.344 31.700 0.025 0.000 0.923 75 R N 0.773 121.277 120.500 0.008 0.000 2.599 75 R HA 0.281 4.621 4.340 0.000 0.000 0.295 75 R C 1.005 177.268 176.300 -0.062 0.000 0.963 75 R CA -0.827 55.258 56.100 -0.025 0.000 0.883 75 R CB 1.587 31.863 30.300 -0.041 0.000 1.171 75 R HN 0.148 nan 8.270 nan 0.000 0.450 76 V N 2.390 122.266 119.914 -0.063 0.000 2.287 76 V HA -0.255 3.865 4.120 0.000 0.000 0.248 76 V C 2.294 178.324 176.094 -0.106 0.000 1.053 76 V CA 2.303 64.593 62.300 -0.017 0.000 1.027 76 V CB -0.562 31.334 31.823 0.121 0.000 0.646 76 V HN 0.775 nan 8.190 nan 0.000 0.447 77 V N -2.057 117.733 119.914 -0.206 0.000 2.688 77 V HA -0.206 3.914 4.120 0.000 0.000 0.256 77 V C 2.160 178.113 176.094 -0.235 0.000 1.084 77 V CA 2.247 64.374 62.300 -0.287 0.000 1.103 77 V CB -0.996 30.679 31.823 -0.246 0.000 0.688 77 V HN 0.476 nan 8.190 nan 0.000 0.480 78 S N 0.859 116.448 115.700 -0.185 0.000 2.362 78 S HA 0.136 4.606 4.470 0.000 0.000 0.221 78 S C 2.322 176.814 174.600 -0.179 0.000 1.032 78 S CA 1.279 59.359 58.200 -0.200 0.000 0.973 78 S CB -0.453 62.610 63.200 -0.229 0.000 0.849 78 S HN 0.867 nan 8.310 nan 0.000 0.465 79 A N 1.668 124.404 122.820 -0.139 0.000 1.865 79 A HA -0.109 4.211 4.320 0.000 0.000 0.217 79 A C 2.132 179.652 177.584 -0.108 0.000 1.191 79 A CA 1.544 53.520 52.037 -0.102 0.000 0.623 79 A CB -0.924 18.044 19.000 -0.052 0.000 0.826 79 A HN 0.396 nan 8.150 nan 0.000 0.444 80 L N -0.680 120.453 121.223 -0.150 0.000 1.970 80 L HA -0.238 4.102 4.340 0.000 0.000 0.212 80 L C 2.606 179.369 176.870 -0.178 0.000 1.071 80 L CA 2.744 57.461 54.840 -0.204 0.000 0.751 80 L CB -0.740 41.046 42.059 -0.455 0.000 0.889 80 L HN 0.494 nan 8.230 nan 0.000 0.432 81 Q N -1.130 118.550 119.800 -0.199 0.000 2.096 81 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 81 Q C 2.106 178.041 176.000 -0.108 0.000 0.982 81 Q CA 2.389 58.096 55.803 -0.160 0.000 0.850 81 Q CB -0.187 28.450 28.738 -0.169 0.000 0.901 81 Q HN 0.568 nan 8.270 nan 0.000 0.422 82 M N -1.026 118.510 119.600 -0.106 0.000 2.156 82 M HA -0.101 4.379 4.480 0.000 0.000 0.264 82 M C 1.969 178.264 176.300 -0.008 0.000 1.067 82 M CA 1.019 56.277 55.300 -0.070 0.000 1.131 82 M CB -0.261 32.276 32.600 -0.104 0.000 1.368 82 M HN 0.194 nan 8.290 nan 0.000 0.416 83 L N 0.755 121.967 121.223 -0.018 0.000 1.955 83 L HA -0.262 4.078 4.340 0.000 0.000 0.213 83 L C 2.662 179.573 176.870 0.068 0.000 1.072 83 L CA 1.886 56.746 54.840 0.034 0.000 0.755 83 L CB -0.863 41.201 42.059 0.008 0.000 0.888 83 L HN 0.314 nan 8.230 nan 0.000 0.432 84 K N 0.257 120.667 120.400 0.017 0.000 2.044 84 K HA -0.275 4.045 4.320 0.000 0.000 0.210 84 K C 1.956 178.601 176.600 0.075 0.000 1.049 84 K CA 2.053 58.358 56.287 0.030 0.000 0.927 84 K CB -0.327 32.156 32.500 -0.029 0.000 0.713 84 K HN 0.358 nan 8.250 nan 0.000 0.443 85 Q N -1.012 118.815 119.800 0.046 0.000 2.291 85 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 85 Q C 1.964 178.049 176.000 0.142 0.000 0.970 85 Q CA 1.450 57.292 55.803 0.065 0.000 0.876 85 Q CB -0.139 28.600 28.738 0.001 0.000 0.935 85 Q HN 0.582 nan 8.270 nan 0.000 0.455 86 H N 0.760 119.866 119.070 0.060 0.000 2.317 86 H HA 0.020 4.576 4.556 0.000 0.000 0.304 86 H C 1.821 177.241 175.328 0.155 0.000 1.067 86 H CA 1.206 57.313 56.048 0.099 0.000 1.352 86 H CB -0.085 29.724 29.762 0.078 0.000 1.398 86 H HN 0.070 nan 8.280 nan 0.000 0.510 87 L N -0.734 120.540 121.223 0.085 0.000 2.042 87 L HA -0.181 4.159 4.340 0.000 0.000 0.210 87 L C 2.278 179.142 176.870 -0.010 0.000 1.076 87 L CA 1.556 56.397 54.840 0.003 0.000 0.749 87 L CB -0.592 41.471 42.059 0.006 0.000 0.893 87 L HN 0.284 nan 8.230 nan 0.000 0.432 88 F N 1.049 120.961 119.950 -0.063 0.000 2.102 88 F HA -0.278 4.249 4.527 0.000 0.000 0.298 88 F C 2.662 178.397 175.800 -0.109 0.000 1.105 88 F CA 1.873 59.833 58.000 -0.066 0.000 1.239 88 F CB -0.148 38.822 39.000 -0.050 0.000 0.991 88 F HN -0.113 nan 8.300 nan 0.000 0.474 89 K N -0.540 119.867 120.400 0.011 0.000 2.089 89 K HA -0.262 4.058 4.320 0.000 0.000 0.210 89 K C 0.951 177.288 176.600 -0.438 0.000 1.048 89 K CA 1.899 58.058 56.287 -0.212 0.000 0.926 89 K CB -0.539 31.778 32.500 -0.305 0.000 0.714 89 K HN 0.374 nan 8.250 nan 0.000 0.448 90 Y N 2.333 122.483 120.300 -0.250 0.000 2.740 90 Y HA 0.081 4.631 4.550 0.000 0.000 0.356 90 Y C 0.201 175.939 175.900 -0.270 0.000 1.101 90 Y CA -0.466 57.508 58.100 -0.211 0.000 1.477 90 Y CB -0.506 37.828 38.460 -0.210 0.000 1.296 90 Y HN 0.109 nan 8.280 nan 0.000 0.507 94 H N 0.542 119.510 119.070 -0.170 0.000 2.457 94 H HA 0.153 4.709 4.556 0.000 0.000 0.294 94 H C 1.086 176.336 175.328 -0.131 0.000 1.064 94 H CA 0.539 56.520 56.048 -0.111 0.000 1.330 94 H CB 0.397 30.122 29.762 -0.063 0.000 1.395 94 H HN 0.261 nan 8.280 nan 0.000 0.541 95 I N 2.307 122.834 120.570 -0.073 0.000 2.243 95 I HA 0.039 4.209 4.170 0.000 0.000 0.297 95 I C 0.819 176.871 176.117 -0.108 0.000 1.161 95 I CA -0.333 60.898 61.300 -0.115 0.000 1.298 95 I CB 0.542 38.440 38.000 -0.171 0.000 1.475 95 I HN 0.062 nan 8.210 nan 0.000 0.561 96 G N 5.900 114.672 108.800 -0.046 0.000 2.819 96 G HA2 0.271 4.231 3.960 0.000 0.000 0.272 96 G HA3 0.271 4.231 3.960 0.000 0.000 0.272 96 G C 0.356 175.278 174.900 0.037 0.000 0.701 96 G CA -0.174 44.934 45.100 0.014 0.000 2.095 96 G HN 0.659 nan 8.290 nan 0.000 0.577 97 A N 1.584 124.333 122.820 -0.117 0.000 2.318 97 A HA 0.774 5.094 4.320 0.000 0.000 0.324 97 A C -1.314 176.121 177.584 -0.249 0.000 1.170 97 A CA -0.710 51.293 52.037 -0.058 0.000 0.810 97 A CB 1.158 20.136 19.000 -0.037 0.000 1.198 97 A HN 0.463 nan 8.150 nan 0.000 0.484 98 Y N 2.057 122.350 120.300 -0.011 0.000 2.327 98 Y HA 0.569 5.119 4.550 0.000 0.000 0.325 98 Y C -0.426 175.468 175.900 -0.010 0.000 0.999 98 Y CA -0.322 57.743 58.100 -0.057 0.000 1.195 98 Y CB 1.814 40.196 38.460 -0.131 0.000 1.132 98 Y HN 0.579 nan 8.280 nan 0.000 0.455 99 L N 4.281 125.566 121.223 0.103 0.000 2.354 99 L HA 0.646 4.986 4.340 0.000 0.000 0.264 99 L C -0.789 176.154 176.870 0.121 0.000 1.008 99 L CA -0.835 54.074 54.840 0.115 0.000 0.819 99 L CB 2.702 44.827 42.059 0.110 0.000 1.339 99 L HN 0.509 nan 8.230 nan 0.000 0.420 100 I N 2.441 123.084 120.570 0.122 0.000 2.437 100 I HA 0.301 4.471 4.170 0.000 0.000 0.279 100 I C -0.790 175.416 176.117 0.148 0.000 1.028 100 I CA -0.573 60.804 61.300 0.128 0.000 1.142 100 I CB 1.906 39.967 38.000 0.102 0.000 1.266 100 I HN 0.254 nan 8.210 nan 0.000 0.461 101 V N 7.163 127.184 119.914 0.180 0.000 2.394 101 V HA 0.866 4.986 4.120 0.000 0.000 0.282 101 V C -0.067 176.159 176.094 0.220 0.000 1.031 101 V CA 0.050 62.468 62.300 0.198 0.000 0.881 101 V CB 1.297 33.230 31.823 0.184 0.000 0.982 101 V HN 0.750 nan 8.190 nan 0.000 0.451 102 A N 4.665 127.609 122.820 0.206 0.000 2.479 102 A HA 1.088 5.408 4.320 0.000 0.000 0.296 102 A C 0.003 177.718 177.584 0.218 0.000 1.121 102 A CA -0.162 51.984 52.037 0.182 0.000 0.743 102 A CB 1.983 21.070 19.000 0.145 0.000 1.323 102 A HN 2.127 nan 8.150 nan 0.000 0.415 103 G N -1.508 107.408 108.800 0.193 0.000 2.316 103 G HA2 0.632 4.592 3.960 0.000 0.000 0.296 103 G HA3 0.632 4.592 3.960 0.000 0.000 0.296 103 G C -1.099 173.910 174.900 0.182 0.000 1.399 103 G CA 0.250 45.475 45.100 0.208 0.000 0.833 103 G HN 2.090 nan 8.290 nan 0.000 0.565 104 V N -2.001 118.010 119.914 0.163 0.000 2.960 104 V HA 0.836 4.956 4.120 0.000 0.000 0.315 104 V C -1.695 174.485 176.094 0.143 0.000 1.087 104 V CA -1.880 60.499 62.300 0.132 0.000 0.982 104 V CB 1.751 33.615 31.823 0.067 0.000 1.039 104 V HN 0.504 nan 8.190 nan 0.000 0.437 105 P HA -0.078 nan 4.420 nan 0.000 0.216 105 P C 1.468 178.819 177.300 0.086 0.000 1.150 105 P CA 2.122 65.266 63.100 0.073 0.000 0.837 105 P CB -0.023 31.713 31.700 0.060 0.000 0.786 106 T N -4.674 109.959 114.554 0.131 0.000 3.118 106 T HA 0.405 4.755 4.350 0.000 0.000 0.260 106 T C 1.023 175.802 174.700 0.133 0.000 1.139 106 T CA 0.364 62.556 62.100 0.153 0.000 1.085 106 T CB -0.317 68.677 68.868 0.210 0.000 0.934 106 T HN 0.328 nan 8.240 nan 0.000 0.518 107 G N 1.339 110.200 108.800 0.101 0.000 2.280 107 G HA2 0.220 4.180 3.960 0.000 0.000 0.277 107 G HA3 0.220 4.180 3.960 0.000 0.000 0.277 107 G C -0.637 174.148 174.900 -0.191 0.000 1.288 107 G CA -0.507 44.558 45.100 -0.058 0.000 1.075 107 G HN 0.977 nan 8.290 nan 0.000 0.480 108 S N 0.096 115.573 115.700 -0.370 0.000 2.585 108 S HA 0.815 5.285 4.470 0.000 0.000 0.277 108 S C -0.419 173.709 174.600 -0.788 0.000 1.241 108 S CA -0.465 57.500 58.200 -0.393 0.000 1.041 108 S CB 1.433 64.454 63.200 -0.298 0.000 0.987 108 S HN 0.887 nan 8.310 nan 0.000 0.512 109 H N 0.681 119.674 119.070 -0.128 0.000 2.930 109 H HA 0.648 5.204 4.556 0.000 0.000 0.371 109 H C -1.530 173.578 175.328 -0.367 0.000 1.169 109 H CA -0.790 55.080 56.048 -0.297 0.000 1.157 109 H CB 1.842 31.545 29.762 -0.098 0.000 1.789 109 H HN 0.560 nan 8.280 nan 0.000 0.547 110 L N 2.868 123.715 121.223 -0.626 0.000 2.528 110 L HA 0.467 4.807 4.340 0.000 0.000 0.267 110 L C -1.998 174.490 176.870 -0.636 0.000 0.961 110 L CA -0.280 54.312 54.840 -0.414 0.000 0.866 110 L CB 0.787 42.700 42.059 -0.244 0.000 1.248 110 L HN 0.399 nan 8.230 nan 0.000 0.404 111 F N 1.427 121.398 119.950 0.035 0.000 2.675 111 F HA 0.856 5.383 4.527 0.000 0.000 0.324 111 F C 0.116 175.941 175.800 0.041 0.000 1.106 111 F CA -0.468 57.545 58.000 0.021 0.000 0.970 111 F CB 2.372 41.385 39.000 0.021 0.000 1.385 111 F HN 0.450 nan 8.300 nan 0.000 0.489 112 S N 0.689 116.555 115.700 0.277 0.000 2.549 112 S HA 0.894 5.364 4.470 0.000 0.000 0.280 112 S C -1.348 173.384 174.600 0.221 0.000 1.109 112 S CA -0.695 57.633 58.200 0.214 0.000 0.905 112 S CB 1.740 65.060 63.200 0.200 0.000 1.081 112 S HN 0.527 nan 8.310 nan 0.000 0.477 113 I N 2.254 122.943 120.570 0.199 0.000 2.533 113 I HA 0.409 4.579 4.170 0.000 0.000 0.290 113 I C -0.345 175.875 176.117 0.172 0.000 1.056 113 I CA -0.651 60.748 61.300 0.166 0.000 1.057 113 I CB 2.047 40.092 38.000 0.076 0.000 1.240 113 I HN 0.675 nan 8.210 nan 0.000 0.423 114 H N 3.384 122.447 119.070 -0.011 0.000 2.479 114 H HA 0.285 4.841 4.556 0.000 0.000 0.335 114 H C 0.824 175.949 175.328 -0.339 0.000 1.142 114 H CA -0.446 55.531 56.048 -0.120 0.000 1.234 114 H CB 2.382 32.202 29.762 0.098 0.000 1.503 114 H HN 0.841 nan 8.280 nan 0.000 0.510 115 A N 2.422 124.743 122.820 -0.831 0.000 2.159 115 A HA -0.234 4.086 4.320 0.000 0.000 0.222 115 A C 1.474 178.855 177.584 -0.338 0.000 1.163 115 A CA 1.530 53.194 52.037 -0.621 0.000 0.664 115 A CB -0.608 17.892 19.000 -0.832 0.000 0.803 115 A HN 0.745 nan 8.150 nan 0.000 0.470 116 H N -1.871 117.120 119.070 -0.131 0.000 2.551 116 H HA 0.221 4.777 4.556 0.000 0.000 0.266 116 H C 1.574 176.914 175.328 0.020 0.000 0.964 116 H CA 0.830 56.832 56.048 -0.077 0.000 1.180 116 H CB 0.276 30.018 29.762 -0.033 0.000 1.408 116 H HN 0.686 nan 8.280 nan 0.000 0.563 117 G N 1.538 110.426 108.800 0.147 0.000 2.141 117 G HA2 -0.240 3.720 3.960 0.000 0.000 0.164 117 G HA3 -0.240 3.720 3.960 0.000 0.000 0.164 117 G C 0.024 175.013 174.900 0.149 0.000 1.009 117 G CA 0.243 45.456 45.100 0.188 0.000 0.677 117 G HN 0.447 nan 8.290 nan 0.000 0.508 118 S N -0.183 115.588 115.700 0.119 0.000 2.509 118 S HA 0.887 5.357 4.470 0.000 0.000 0.297 118 S C -0.000 174.625 174.600 0.042 0.000 1.118 118 S CA 0.312 58.541 58.200 0.048 0.000 1.074 118 S CB 2.526 65.723 63.200 -0.005 0.000 1.038 118 S HN 1.454 nan 8.310 nan 0.000 0.498 119 T N -0.767 113.793 114.554 0.009 0.000 2.916 119 T HA 0.757 5.107 4.350 0.000 0.000 0.292 119 T C -1.498 173.224 174.700 0.038 0.000 1.064 119 T CA -0.761 61.361 62.100 0.037 0.000 1.011 119 T CB 1.746 70.599 68.868 -0.024 0.000 1.152 119 T HN 0.627 nan 8.240 nan 0.000 0.510 120 D N -0.273 120.189 120.400 0.102 0.000 2.570 120 D HA 0.580 5.221 4.640 0.000 0.000 0.244 120 D C -1.348 175.054 176.300 0.170 0.000 1.178 120 D CA -0.379 53.672 54.000 0.084 0.000 0.881 120 D CB 2.843 43.661 40.800 0.031 0.000 1.453 120 D HN 0.572 nan 8.370 nan 0.000 0.447 121 V N -0.536 119.432 119.914 0.090 0.000 2.876 121 V HA 0.950 5.070 4.120 0.000 0.000 0.312 121 V C -0.664 175.340 176.094 -0.150 0.000 1.085 121 V CA 0.001 62.304 62.300 0.005 0.000 0.945 121 V CB 1.721 33.588 31.823 0.073 0.000 1.017 121 V HN 0.762 nan 8.190 nan 0.000 0.428 122 G N 3.396 112.027 108.800 -0.282 0.000 2.506 122 G HA2 0.346 4.306 3.960 0.000 0.000 0.292 122 G HA3 0.346 4.306 3.960 0.000 0.000 0.292 122 G C -1.127 173.540 174.900 -0.388 0.000 1.425 122 G CA -0.189 44.711 45.100 -0.332 0.000 0.788 122 G HN 0.692 nan 8.290 nan 0.000 0.490 123 Y N -0.404 119.759 120.300 -0.229 0.000 2.544 123 Y HA 0.273 4.823 4.550 0.000 0.000 0.286 123 Y C 0.594 176.518 175.900 0.039 0.000 1.141 123 Y CA 0.847 58.926 58.100 -0.034 0.000 1.299 123 Y CB 0.165 38.705 38.460 0.133 0.000 1.030 123 Y HN 0.548 nan 8.280 nan 0.000 0.543 124 Y N -2.176 118.008 120.300 -0.195 0.000 2.480 124 Y HA 0.704 5.254 4.550 0.000 0.000 0.329 124 Y C -1.745 174.086 175.900 -0.115 0.000 1.127 124 Y CA -2.512 55.499 58.100 -0.148 0.000 1.037 124 Y CB 0.524 38.807 38.460 -0.295 0.000 1.320 124 Y HN -0.215 nan 8.280 nan 0.000 0.446 125 L N 2.601 123.807 121.223 -0.029 0.000 2.510 125 L HA 0.951 5.291 4.340 0.000 0.000 0.252 125 L C -0.752 176.141 176.870 0.039 0.000 1.091 125 L CA -1.133 53.669 54.840 -0.064 0.000 0.888 125 L CB 2.676 44.709 42.059 -0.043 0.000 1.507 125 L HN 0.932 nan 8.230 nan 0.000 0.407 126 S N 0.030 115.750 115.700 0.034 0.000 2.552 126 S HA 0.837 5.307 4.470 0.000 0.000 0.272 126 S C -1.520 173.098 174.600 0.031 0.000 1.150 126 S CA -0.826 57.400 58.200 0.044 0.000 0.849 126 S CB 1.757 64.988 63.200 0.052 0.000 1.113 126 S HN 0.554 nan 8.310 nan 0.000 0.458 127 L N 0.661 121.894 121.223 0.017 0.000 2.479 127 L HA 0.892 5.232 4.340 0.000 0.000 0.255 127 L C 0.356 177.206 176.870 -0.034 0.000 1.026 127 L CA -0.091 54.740 54.840 -0.015 0.000 0.842 127 L CB 2.068 44.122 42.059 -0.009 0.000 1.444 127 L HN 1.535 nan 8.230 nan 0.000 0.409 128 G N 0.196 108.947 108.800 -0.083 0.000 2.525 128 G HA2 -0.138 3.822 3.960 0.000 0.000 0.685 128 G HA3 -0.138 3.822 3.960 0.000 0.000 0.685 128 G C 0.402 175.256 174.900 -0.076 0.000 1.290 128 G CA -0.045 45.006 45.100 -0.083 0.000 0.915 128 G HN 0.900 nan 8.290 nan 0.000 0.548 129 S N -1.138 114.523 115.700 -0.066 0.000 2.399 129 S HA 0.087 4.557 4.470 0.000 0.000 0.231 129 S C 2.271 176.852 174.600 -0.032 0.000 1.022 129 S CA 2.082 60.252 58.200 -0.050 0.000 0.983 129 S CB -0.229 62.947 63.200 -0.040 0.000 0.803 129 S HN 2.176 nan 8.310 nan 0.000 0.480 130 G N 0.658 109.440 108.800 -0.029 0.000 3.181 130 G HA2 0.135 4.095 3.960 0.000 0.000 0.219 130 G HA3 0.135 4.095 3.960 0.000 0.000 0.219 130 G C 1.125 176.019 174.900 -0.010 0.000 1.182 130 G CA 0.378 45.466 45.100 -0.019 0.000 0.791 130 G HN 0.516 nan 8.290 nan 0.000 0.537 131 S N 0.156 115.848 115.700 -0.014 0.000 2.365 131 S HA -0.150 4.320 4.470 0.000 0.000 0.225 131 S C 2.303 176.911 174.600 0.013 0.000 1.039 131 S CA 1.248 59.447 58.200 -0.002 0.000 1.033 131 S CB -0.090 63.102 63.200 -0.014 0.000 0.887 131 S HN 0.210 nan 8.310 nan 0.000 0.447 132 L N 1.299 122.528 121.223 0.010 0.000 2.131 132 L HA 0.235 4.575 4.340 0.000 0.000 0.206 132 L C 2.721 179.604 176.870 0.022 0.000 1.087 132 L CA 1.460 56.310 54.840 0.018 0.000 0.767 132 L CB -1.147 40.920 42.059 0.014 0.000 0.917 132 L HN 0.356 nan 8.230 nan 0.000 0.441 133 A N -0.380 122.452 122.820 0.019 0.000 1.902 133 A HA -0.103 4.217 4.320 0.000 0.000 0.217 133 A C 2.504 180.103 177.584 0.026 0.000 1.181 133 A CA 1.735 53.787 52.037 0.025 0.000 0.623 133 A CB -0.844 18.172 19.000 0.028 0.000 0.818 133 A HN 0.356 nan 8.150 nan 0.000 0.443 134 A N -0.970 121.865 122.820 0.026 0.000 1.841 134 A HA -0.084 4.236 4.320 0.000 0.000 0.214 134 A C 2.160 179.775 177.584 0.051 0.000 1.195 134 A CA 2.224 54.282 52.037 0.036 0.000 0.611 134 A CB -0.586 18.435 19.000 0.036 0.000 0.835 134 A HN 0.524 nan 8.150 nan 0.000 0.443 135 M N 0.571 120.206 119.600 0.059 0.000 2.195 135 M HA -0.145 4.335 4.480 0.000 0.000 0.260 135 M C 2.030 178.371 176.300 0.069 0.000 1.066 135 M CA 1.536 56.888 55.300 0.087 0.000 1.089 135 M CB -0.790 31.853 32.600 0.071 0.000 1.377 135 M HN 0.424 nan 8.290 nan 0.000 0.411 136 A N -1.101 121.739 122.820 0.034 0.000 1.877 136 A HA -0.119 4.201 4.320 0.000 0.000 0.216 136 A C 2.157 179.719 177.584 -0.037 0.000 1.186 136 A CA 2.160 54.201 52.037 0.007 0.000 0.620 136 A CB -1.224 17.778 19.000 0.003 0.000 0.822 136 A HN 0.381 nan 8.150 nan 0.000 0.443 137 V N 0.229 120.117 119.914 -0.043 0.000 2.427 137 V HA -0.237 3.883 4.120 0.000 0.000 0.248 137 V C 2.544 178.575 176.094 -0.106 0.000 1.051 137 V CA 1.798 64.024 62.300 -0.124 0.000 1.048 137 V CB -0.877 30.922 31.823 -0.041 0.000 0.666 137 V HN 0.540 nan 8.190 nan 0.000 0.456 138 L N -0.409 120.812 121.223 -0.003 0.000 1.994 138 L HA -0.123 4.217 4.340 0.000 0.000 0.208 138 L C 2.596 179.411 176.870 -0.092 0.000 1.071 138 L CA 1.422 56.254 54.840 -0.013 0.000 0.745 138 L CB -0.756 41.372 42.059 0.114 0.000 0.892 138 L HN 0.274 nan 8.230 nan 0.000 0.431 139 E N 0.022 120.223 120.200 0.002 0.000 2.463 139 E HA -0.117 4.234 4.350 0.000 0.000 0.201 139 E C 1.953 178.554 176.600 0.003 0.000 1.045 139 E CA 0.888 57.306 56.400 0.030 0.000 0.872 139 E CB 0.056 29.808 29.700 0.086 0.000 0.797 139 E HN 0.468 nan 8.360 nan 0.000 0.538 140 S N -0.767 114.892 115.700 -0.069 0.000 2.524 140 S HA 0.065 4.535 4.470 0.000 0.000 0.222 140 S C 1.162 175.801 174.600 0.066 0.000 1.040 140 S CA -0.107 58.037 58.200 -0.092 0.000 0.915 140 S CB 0.274 63.290 63.200 -0.306 0.000 0.831 140 S HN 0.266 nan 8.310 nan 0.000 0.492 141 H N -1.529 117.558 119.070 0.029 0.000 3.241 141 H HA 0.294 4.850 4.556 0.000 0.000 0.260 141 H C -0.127 175.202 175.328 0.003 0.000 1.084 141 H CA -1.212 54.843 56.048 0.012 0.000 1.203 141 H CB -0.194 29.575 29.762 0.012 0.000 1.524 141 H HN 0.393 nan 8.280 nan 0.000 0.521 142 W N 4.179 125.428 121.300 -0.086 0.000 2.158 142 W HA 0.297 4.957 4.660 0.000 0.000 0.339 142 W C 0.053 176.487 176.519 -0.142 0.000 1.294 142 W CA 0.221 57.448 57.345 -0.196 0.000 1.231 142 W CB 0.566 29.697 29.460 -0.549 0.000 1.143 142 W HN 0.048 nan 8.180 nan 0.000 0.571 143 K N 3.568 123.267 120.400 -1.168 0.000 2.556 143 K HA 0.332 4.652 4.320 0.000 0.000 0.274 143 K C -1.341 174.137 176.600 -1.869 0.000 0.966 143 K CA -1.119 54.489 56.287 -1.132 0.000 0.865 143 K CB 1.498 33.692 32.500 -0.510 0.000 1.444 143 K HN 0.564 nan 8.250 nan 0.000 0.433 144 Q N 1.232 120.276 119.800 -1.260 0.000 2.352 144 Q HA 0.040 4.380 4.340 0.000 0.000 0.260 144 Q C -0.851 174.867 176.000 -0.471 0.000 0.976 144 Q CA 0.651 55.971 55.803 -0.805 0.000 0.881 144 Q CB 0.375 28.895 28.738 -0.363 0.000 1.235 144 Q HN 0.649 nan 8.270 nan 0.000 0.419 145 D N 2.462 122.685 120.400 -0.295 0.000 2.872 145 D HA -0.170 4.470 4.640 0.000 0.000 0.248 145 D C -1.187 175.027 176.300 -0.143 0.000 1.104 145 D CA 0.603 54.513 54.000 -0.150 0.000 0.784 145 D CB -0.928 39.801 40.800 -0.119 0.000 1.036 145 D HN 0.453 nan 8.370 nan 0.000 0.426 146 L N 0.491 121.653 121.223 -0.102 0.000 2.357 146 L HA 0.391 4.731 4.340 0.000 0.000 0.273 146 L C 1.790 178.686 176.870 0.043 0.000 1.080 146 L CA -0.491 54.304 54.840 -0.075 0.000 0.803 146 L CB 1.259 43.275 42.059 -0.072 0.000 1.174 146 L HN 0.152 nan 8.230 nan 0.000 0.443 147 T N -2.048 112.496 114.554 -0.016 0.000 2.788 147 T HA 0.123 4.473 4.350 0.000 0.000 0.280 147 T C 0.990 175.615 174.700 -0.126 0.000 0.984 147 T CA -0.523 61.578 62.100 0.003 0.000 0.972 147 T CB 0.963 69.809 68.868 -0.037 0.000 1.039 147 T HN 0.702 nan 8.240 nan 0.000 0.530 148 K N -0.034 120.250 120.400 -0.192 0.000 2.097 148 K HA -0.165 4.155 4.320 0.000 0.000 0.206 148 K C 1.874 178.210 176.600 -0.439 0.000 1.049 148 K CA 1.586 57.508 56.287 -0.608 0.000 0.933 148 K CB -0.144 32.176 32.500 -0.299 0.000 0.717 148 K HN 0.610 nan 8.250 nan 0.000 0.442 149 E N 0.862 120.928 120.200 -0.224 0.000 2.072 149 E HA -0.103 4.247 4.350 0.000 0.000 0.190 149 E C 1.716 178.239 176.600 -0.130 0.000 0.982 149 E CA 1.200 57.508 56.400 -0.152 0.000 0.803 149 E CB 0.070 29.719 29.700 -0.085 0.000 0.755 149 E HN 0.377 nan 8.360 nan 0.000 0.453 150 E N 0.257 120.382 120.200 -0.125 0.000 2.110 150 E HA -0.155 4.195 4.350 0.000 0.000 0.193 150 E C 1.983 178.530 176.600 -0.089 0.000 0.988 150 E CA 0.982 57.324 56.400 -0.096 0.000 0.804 150 E CB -0.139 29.502 29.700 -0.099 0.000 0.745 150 E HN 0.245 nan 8.360 nan 0.000 0.458 151 A N 1.232 123.965 122.820 -0.146 0.000 1.898 151 A HA -0.145 4.175 4.320 0.000 0.000 0.216 151 A C 2.175 179.700 177.584 -0.098 0.000 1.181 151 A CA 0.938 52.913 52.037 -0.103 0.000 0.620 151 A CB -0.504 18.383 19.000 -0.189 0.000 0.819 151 A HN 0.114 nan 8.150 nan 0.000 0.442 152 I N -0.754 119.707 120.570 -0.183 0.000 2.142 152 I HA -0.251 3.919 4.170 0.000 0.000 0.240 152 I C 2.614 178.730 176.117 -0.002 0.000 1.078 152 I CA 1.392 62.610 61.300 -0.136 0.000 1.343 152 I CB -0.315 37.550 38.000 -0.225 0.000 1.046 152 I HN 0.227 nan 8.210 nan 0.000 0.405 153 K N 0.881 121.290 120.400 0.014 0.000 2.015 153 K HA -0.255 4.065 4.320 0.000 0.000 0.216 153 K C 2.187 178.827 176.600 0.067 0.000 1.052 153 K CA 1.898 58.219 56.287 0.056 0.000 0.937 153 K CB -0.791 31.720 32.500 0.019 0.000 0.719 153 K HN 0.116 nan 8.250 nan 0.000 0.446 154 L N 0.946 122.203 121.223 0.058 0.000 1.990 154 L HA -0.176 4.164 4.340 0.000 0.000 0.213 154 L C 2.321 179.254 176.870 0.105 0.000 1.072 154 L CA 2.526 57.426 54.840 0.100 0.000 0.755 154 L CB -1.149 40.980 42.059 0.116 0.000 0.889 154 L HN 0.253 nan 8.230 nan 0.000 0.432 155 A N -1.767 121.108 122.820 0.090 0.000 1.940 155 A HA -0.236 4.084 4.320 0.000 0.000 0.219 155 A C 2.524 180.151 177.584 0.071 0.000 1.176 155 A CA 2.044 54.132 52.037 0.085 0.000 0.631 155 A CB -1.094 17.944 19.000 0.064 0.000 0.814 155 A HN 0.591 nan 8.150 nan 0.000 0.446 156 S N -0.324 115.424 115.700 0.081 0.000 2.345 156 S HA -0.181 4.289 4.470 0.000 0.000 0.220 156 S C 1.736 176.379 174.600 0.072 0.000 1.031 156 S CA 1.679 59.937 58.200 0.098 0.000 0.996 156 S CB -0.501 62.799 63.200 0.168 0.000 0.882 156 S HN 0.562 nan 8.310 nan 0.000 0.445 157 D N 1.620 122.073 120.400 0.088 0.000 2.092 157 D HA -0.052 4.588 4.640 0.000 0.000 0.193 157 D C 2.282 178.627 176.300 0.076 0.000 0.994 157 D CA 1.460 55.519 54.000 0.098 0.000 0.828 157 D CB -0.869 40.010 40.800 0.131 0.000 0.963 157 D HN 0.473 nan 8.370 nan 0.000 0.450 158 A N 1.188 124.052 122.820 0.073 0.000 1.903 158 A HA -0.214 4.106 4.320 0.000 0.000 0.219 158 A C 2.212 179.808 177.584 0.020 0.000 1.191 158 A CA 1.283 53.353 52.037 0.054 0.000 0.638 158 A CB -0.703 18.340 19.000 0.071 0.000 0.823 158 A HN 0.188 nan 8.150 nan 0.000 0.451 159 I N -0.067 120.507 120.570 0.005 0.000 2.361 159 I HA -0.246 3.924 4.170 0.000 0.000 0.251 159 I C 2.583 178.629 176.117 -0.118 0.000 1.133 159 I CA 1.396 62.670 61.300 -0.043 0.000 1.413 159 I CB -1.537 36.440 38.000 -0.039 0.000 1.073 159 I HN 0.515 nan 8.210 nan 0.000 0.424 160 Q N 0.634 120.369 119.800 -0.108 0.000 2.084 160 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 160 Q C 2.471 178.348 176.000 -0.206 0.000 0.978 160 Q CA 1.840 57.498 55.803 -0.241 0.000 0.844 160 Q CB -0.219 28.515 28.738 -0.006 0.000 0.898 160 Q HN 0.534 nan 8.270 nan 0.000 0.426 161 A N 1.313 124.131 122.820 -0.003 0.000 1.884 161 A HA -0.218 4.102 4.320 0.000 0.000 0.219 161 A C 2.339 179.925 177.584 0.004 0.000 1.197 161 A CA 2.078 54.152 52.037 0.062 0.000 0.637 161 A CB -1.470 17.562 19.000 0.054 0.000 0.827 161 A HN 0.513 nan 8.150 nan 0.000 0.450 162 G N -0.632 108.140 108.800 -0.046 0.000 2.432 162 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 162 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 162 G C 1.515 176.347 174.900 -0.113 0.000 1.135 162 G CA 0.988 46.055 45.100 -0.054 0.000 0.767 162 G HN 0.498 nan 8.290 nan 0.000 0.550 163 I N -0.719 119.693 120.570 -0.262 0.000 2.142 163 I HA -0.182 3.988 4.170 0.000 0.000 0.240 163 I C 2.629 178.551 176.117 -0.325 0.000 1.078 163 I CA 1.325 62.365 61.300 -0.433 0.000 1.343 163 I CB -0.280 37.248 38.000 -0.786 0.000 1.046 163 I HN 0.337 nan 8.210 nan 0.000 0.405 164 W N 0.881 122.184 121.300 0.005 0.000 2.409 164 W HA -0.090 4.570 4.660 0.000 0.000 0.299 164 W C 2.028 178.549 176.519 0.003 0.000 1.203 164 W CA 0.435 57.782 57.345 0.003 0.000 1.298 164 W CB -0.506 28.956 29.460 0.003 0.000 1.127 164 W HN 0.101 nan 8.180 nan 0.000 0.528 165 N N -0.519 118.315 118.700 0.224 0.000 2.336 165 N HA -0.021 4.719 4.740 0.000 0.000 0.189 165 N C -0.652 174.900 175.510 0.070 0.000 1.113 165 N CA 0.118 53.247 53.050 0.131 0.000 0.858 165 N CB 0.163 38.716 38.487 0.110 0.000 0.970 165 N HN -0.056 nan 8.380 nan 0.000 0.471 166 D N -0.029 120.398 120.400 0.045 0.000 2.629 166 D HA 0.200 4.840 4.640 0.000 0.000 0.250 166 D C 0.700 177.008 176.300 0.013 0.000 1.126 166 D CA -0.551 53.460 54.000 0.018 0.000 0.852 166 D CB 1.359 42.157 40.800 -0.004 0.000 1.335 166 D HN -0.146 nan 8.370 nan 0.000 0.518 167 L N 2.777 124.010 121.223 0.016 0.000 2.191 167 L HA 0.078 4.418 4.340 0.000 0.000 0.212 167 L C 2.163 179.034 176.870 0.001 0.000 1.103 167 L CA 1.199 56.048 54.840 0.014 0.000 0.769 167 L CB -0.174 41.894 42.059 0.015 0.000 0.908 167 L HN 0.598 nan 8.230 nan 0.000 0.438 168 G N -1.170 107.625 108.800 -0.007 0.000 2.848 168 G HA2 0.011 3.971 3.960 0.000 0.000 0.208 168 G HA3 0.011 3.971 3.960 0.000 0.000 0.208 168 G C 0.448 175.334 174.900 -0.024 0.000 1.152 168 G CA 0.085 45.176 45.100 -0.015 0.000 0.789 168 G HN 0.289 nan 8.290 nan 0.000 0.531 169 S N -1.594 114.085 115.700 -0.034 0.000 2.599 169 S HA 0.882 5.352 4.470 0.000 0.000 0.294 169 S C 0.079 174.630 174.600 -0.081 0.000 1.094 169 S CA -0.051 58.113 58.200 -0.059 0.000 0.931 169 S CB 2.406 65.561 63.200 -0.075 0.000 1.093 169 S HN 0.797 nan 8.310 nan 0.000 0.488 170 G N -0.225 108.507 108.800 -0.113 0.000 2.317 170 G HA2 0.509 4.469 3.960 0.000 0.000 0.293 170 G HA3 0.509 4.469 3.960 0.000 0.000 0.293 170 G C -0.384 174.435 174.900 -0.135 0.000 1.287 170 G CA 0.245 45.258 45.100 -0.144 0.000 0.850 170 G HN 1.205 nan 8.290 nan 0.000 0.515 171 S N -1.063 114.563 115.700 -0.122 0.000 4.152 171 S HA -0.234 4.236 4.470 0.000 0.000 0.623 171 S C 0.554 175.084 174.600 -0.117 0.000 1.876 171 S CA 1.576 59.724 58.200 -0.086 0.000 4.243 171 S CB -1.504 61.666 63.200 -0.050 0.000 0.203 171 S HN 1.306 nan 8.310 nan 0.000 0.468 172 N N 0.345 118.990 118.700 -0.091 0.000 2.619 172 N HA 0.694 5.434 4.740 0.000 0.000 0.294 172 N C -1.433 174.024 175.510 -0.089 0.000 1.279 172 N CA -0.738 52.260 53.050 -0.087 0.000 0.867 172 N CB 1.122 39.577 38.487 -0.054 0.000 1.329 172 N HN 0.379 nan 8.380 nan 0.000 0.557 173 V N 0.551 120.425 119.914 -0.066 0.000 2.448 173 V HA 0.399 4.519 4.120 0.000 0.000 0.295 173 V C -0.976 175.113 176.094 -0.009 0.000 1.025 173 V CA -0.680 61.598 62.300 -0.037 0.000 0.859 173 V CB 1.458 33.273 31.823 -0.013 0.000 0.988 173 V HN 0.577 nan 8.190 nan 0.000 0.431 174 D N 2.482 122.865 120.400 -0.028 0.000 2.198 174 D HA 0.788 5.428 4.640 0.000 0.000 0.247 174 D C -0.640 175.617 176.300 -0.070 0.000 1.010 174 D CA -0.093 53.862 54.000 -0.076 0.000 0.880 174 D CB 2.364 43.122 40.800 -0.070 0.000 1.209 174 D HN 0.313 nan 8.370 nan 0.000 0.451 175 V N 0.315 120.137 119.914 -0.154 0.000 3.114 175 V HA 0.554 4.674 4.120 0.000 0.000 0.308 175 V C -0.939 175.026 176.094 -0.214 0.000 1.168 175 V CA -0.802 61.395 62.300 -0.170 0.000 1.015 175 V CB 2.525 34.176 31.823 -0.286 0.000 1.050 175 V HN 0.754 nan 8.190 nan 0.000 0.433 176 C N 3.088 122.276 119.300 -0.187 0.000 2.599 176 C HA 0.744 5.204 4.460 0.000 0.000 0.354 176 C C -0.950 173.930 174.990 -0.185 0.000 1.092 176 C CA -0.216 58.645 59.018 -0.262 0.000 1.280 176 C CB 0.460 27.940 27.740 -0.434 0.000 1.829 176 C HN 0.726 nan 8.230 nan 0.000 0.454 177 V N 7.447 127.264 119.914 -0.162 0.000 2.370 177 V HA 0.516 4.636 4.120 0.000 0.000 0.283 177 V C 0.031 176.147 176.094 0.037 0.000 1.023 177 V CA -0.257 62.025 62.300 -0.031 0.000 0.857 177 V CB 1.435 33.220 31.823 -0.063 0.000 0.985 177 V HN 0.898 nan 8.190 nan 0.000 0.443 178 M N 4.192 123.872 119.600 0.133 0.000 2.060 178 M HA 0.408 4.888 4.480 0.000 0.000 0.342 178 M C -0.137 176.244 176.300 0.135 0.000 1.031 178 M CA 0.031 55.408 55.300 0.128 0.000 0.981 178 M CB 1.100 33.785 32.600 0.143 0.000 1.376 178 M HN 0.720 nan 8.290 nan 0.000 0.397 179 E N 1.870 122.155 120.200 0.143 0.000 2.277 179 E HA 0.316 4.666 4.350 0.000 0.000 0.274 179 E C 0.468 177.095 176.600 0.046 0.000 1.022 179 E CA -0.290 56.180 56.400 0.116 0.000 0.853 179 E CB 1.203 31.004 29.700 0.168 0.000 1.086 179 E HN 0.658 nan 8.360 nan 0.000 0.397 180 I N 2.470 123.037 120.570 -0.006 0.000 2.113 180 I HA -0.175 3.995 4.170 0.000 0.000 0.238 180 I C 2.010 178.143 176.117 0.027 0.000 1.070 180 I CA 1.543 62.843 61.300 -0.000 0.000 1.332 180 I CB -0.413 37.569 38.000 -0.031 0.000 1.044 180 I HN 0.778 nan 8.210 nan 0.000 0.402 181 G N 1.255 110.072 108.800 0.029 0.000 2.448 181 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 181 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 181 G C 0.979 175.905 174.900 0.043 0.000 1.135 181 G CA 0.264 45.385 45.100 0.034 0.000 0.784 181 G HN 0.288 nan 8.290 nan 0.000 0.543 182 K N 0.284 120.715 120.400 0.052 0.000 2.419 182 K HA 0.364 4.684 4.320 0.000 0.000 0.246 182 K C -0.987 175.654 176.600 0.067 0.000 1.037 182 K CA -0.885 55.435 56.287 0.056 0.000 0.982 182 K CB 0.578 33.111 32.500 0.056 0.000 1.283 182 K HN -0.126 nan 8.250 nan 0.000 0.500 183 D N 0.190 120.631 120.400 0.069 0.000 2.354 183 D HA 0.243 4.883 4.640 0.000 0.000 0.247 183 D C -0.498 175.859 176.300 0.096 0.000 1.138 183 D CA -0.211 53.841 54.000 0.087 0.000 0.958 183 D CB 0.994 41.843 40.800 0.082 0.000 1.144 183 D HN 0.544 nan 8.370 nan 0.000 0.458 184 A N 1.137 124.037 122.820 0.134 0.000 2.450 184 A HA 0.325 4.645 4.320 0.000 0.000 0.255 184 A C 0.101 177.718 177.584 0.055 0.000 1.096 184 A CA -0.329 51.780 52.037 0.119 0.000 0.778 184 A CB -0.121 19.040 19.000 0.267 0.000 1.031 184 A HN 0.536 nan 8.150 nan 0.000 0.494 185 E N 2.150 122.336 120.200 -0.023 0.000 2.145 185 E HA 0.386 4.736 4.350 0.000 0.000 0.270 185 E C -1.514 175.013 176.600 -0.121 0.000 0.906 185 E CA -0.629 55.746 56.400 -0.041 0.000 0.761 185 E CB 1.137 30.815 29.700 -0.036 0.000 1.116 185 E HN 0.545 nan 8.360 nan 0.000 0.408 186 Y N 5.461 125.596 120.300 -0.275 0.000 2.518 186 Y HA 0.299 4.849 4.550 0.000 0.000 0.344 186 Y C -1.000 174.777 175.900 -0.205 0.000 0.982 186 Y CA -0.855 57.019 58.100 -0.375 0.000 1.234 186 Y CB 0.214 38.419 38.460 -0.426 0.000 1.114 186 Y HN 0.602 nan 8.280 nan 0.000 0.515 190 N N 2.998 121.621 118.700 -0.127 0.000 2.714 190 N HA -0.269 4.471 4.740 0.000 0.000 0.253 190 N C -0.035 175.472 175.510 -0.004 0.000 1.024 190 N CA 1.291 54.309 53.050 -0.053 0.000 0.726 190 N CB -1.422 37.037 38.487 -0.046 0.000 0.908 190 N HN 0.720 nan 8.380 nan 0.000 0.542 191 Y N -0.207 120.015 120.300 -0.130 0.000 2.274 191 Y HA 0.047 4.597 4.550 0.000 0.000 0.290 191 Y C 0.602 176.459 175.900 -0.071 0.000 1.145 191 Y CA 0.984 59.021 58.100 -0.105 0.000 1.203 191 Y CB 0.369 38.761 38.460 -0.113 0.000 0.984 191 Y HN 0.315 nan 8.280 nan 0.000 0.533 192 L N 0.804 121.967 121.223 -0.100 0.000 2.436 192 L HA 0.313 4.653 4.340 0.000 0.000 0.268 192 L C -0.811 176.009 176.870 -0.083 0.000 0.974 192 L CA -0.636 54.110 54.840 -0.156 0.000 0.826 192 L CB 2.223 44.192 42.059 -0.151 0.000 1.291 192 L HN -0.026 nan 8.230 nan 0.000 0.406 193 T N -1.472 113.041 114.554 -0.068 0.000 3.327 193 T HA 0.337 4.687 4.350 0.000 0.000 0.373 193 T C -1.860 172.840 174.700 0.000 0.000 1.589 193 T CA -0.997 61.082 62.100 -0.034 0.000 1.497 193 T CB 0.808 69.659 68.868 -0.028 0.000 1.032 193 T HN 0.429 nan 8.240 nan 0.000 0.640 194 P HA 0.171 nan 4.420 nan 0.000 0.245 194 P C -0.047 177.349 177.300 0.160 0.000 1.199 194 P CA 0.033 63.209 63.100 0.126 0.000 0.807 194 P CB 0.395 32.251 31.700 0.260 0.000 1.002 195 N N 1.047 119.810 118.700 0.105 0.000 3.322 195 N HA 0.172 4.912 4.740 0.000 0.000 0.290 195 N C -0.605 174.941 175.510 0.061 0.000 1.297 195 N CA -0.042 53.072 53.050 0.108 0.000 1.167 195 N CB 1.012 39.544 38.487 0.075 0.000 1.434 195 N HN -0.022 nan 8.380 nan 0.000 0.526 196 V N 1.303 121.250 119.914 0.056 0.000 2.383 196 V HA 0.233 4.353 4.120 0.000 0.000 0.275 196 V C 1.091 177.207 176.094 0.036 0.000 1.036 196 V CA -0.880 61.441 62.300 0.036 0.000 0.889 196 V CB 1.595 33.433 31.823 0.026 0.000 0.985 196 V HN 0.332 nan 8.190 nan 0.000 0.459 197 R N 4.271 124.790 120.500 0.031 0.000 2.585 197 R HA 0.063 4.403 4.340 0.000 0.000 0.275 197 R C 0.549 176.864 176.300 0.026 0.000 1.018 197 R CA -0.093 56.025 56.100 0.030 0.000 1.072 197 R CB 0.549 30.865 30.300 0.027 0.000 0.953 197 R HN 0.953 nan 8.270 nan 0.000 0.419 198 E N 3.089 123.304 120.200 0.025 0.000 2.392 198 E HA 0.003 4.353 4.350 0.000 0.000 0.259 198 E C -0.595 176.019 176.600 0.022 0.000 1.108 198 E CA -0.567 55.846 56.400 0.021 0.000 0.916 198 E CB 0.693 30.403 29.700 0.018 0.000 0.989 198 E HN 0.523 nan 8.360 nan 0.000 0.432 199 E N 1.937 122.148 120.200 0.018 0.000 2.480 199 E HA -0.064 4.286 4.350 0.000 0.000 0.258 199 E C -0.328 176.287 176.600 0.026 0.000 0.984 199 E CA 0.142 56.554 56.400 0.019 0.000 0.930 199 E CB 0.603 30.309 29.700 0.010 0.000 0.936 199 E HN 0.292 nan 8.360 nan 0.000 0.466 200 K N 2.952 123.377 120.400 0.041 0.000 2.285 200 K HA -0.133 4.187 4.320 0.000 0.000 0.255 200 K C 0.902 177.527 176.600 0.041 0.000 1.000 200 K CA 0.115 56.441 56.287 0.065 0.000 0.887 200 K CB 0.348 32.921 32.500 0.121 0.000 0.997 200 K HN 0.483 nan 8.250 nan 0.000 0.510 201 Q N 0.704 120.535 119.800 0.052 0.000 2.331 201 Q HA 0.016 4.356 4.340 0.000 0.000 0.203 201 Q C -0.172 175.801 176.000 -0.045 0.000 0.944 201 Q CA 1.328 57.138 55.803 0.012 0.000 0.892 201 Q CB 0.426 29.181 28.738 0.029 0.000 0.983 201 Q HN 0.338 nan 8.270 nan 0.000 0.482 202 K N -1.494 118.847 120.400 -0.098 0.000 2.469 202 K HA 0.475 4.795 4.320 0.000 0.000 0.268 202 K C -1.542 174.801 176.600 -0.427 0.000 1.027 202 K CA -0.733 55.374 56.287 -0.301 0.000 0.893 202 K CB 1.991 34.216 32.500 -0.458 0.000 1.460 202 K HN -0.060 nan 8.250 nan 0.000 0.449 203 S N 0.890 116.295 115.700 -0.491 0.000 2.451 203 S HA 0.368 4.838 4.470 0.000 0.000 0.301 203 S C -0.771 173.454 174.600 -0.624 0.000 1.116 203 S CA -0.467 57.506 58.200 -0.380 0.000 1.093 203 S CB 0.397 63.472 63.200 -0.209 0.000 1.017 203 S HN 0.559 nan 8.310 nan 0.000 0.482 204 Y N 2.667 122.857 120.300 -0.184 0.000 2.683 204 Y HA 0.366 4.916 4.550 0.000 0.000 0.297 204 Y C 0.947 176.533 175.900 -0.523 0.000 1.147 204 Y CA -0.419 57.464 58.100 -0.363 0.000 1.274 204 Y CB 0.109 38.387 38.460 -0.304 0.000 1.143 204 Y HN 0.547 nan 8.280 nan 0.000 0.527 205 K N 1.450 121.709 120.400 -0.236 0.000 2.336 205 K HA 0.131 4.451 4.320 0.000 0.000 0.290 205 K C -0.827 175.683 176.600 -0.150 0.000 1.067 205 K CA -0.173 56.044 56.287 -0.117 0.000 0.962 205 K CB -0.042 32.428 32.500 -0.051 0.000 1.008 205 K HN 0.057 nan 8.250 nan 0.000 0.467 206 F N 5.794 125.771 119.950 0.044 0.000 2.471 206 F HA 0.145 4.672 4.527 0.000 0.000 0.353 206 F C -1.164 174.647 175.800 0.020 0.000 1.113 206 F CA -1.615 56.406 58.000 0.035 0.000 1.262 206 F CB 0.058 39.081 39.000 0.039 0.000 1.146 206 F HN 0.481 nan 8.300 nan 0.000 0.578 207 P HA 0.149 nan 4.420 nan 0.000 0.276 207 P C -0.571 176.798 177.300 0.116 0.000 1.230 207 P CA -0.413 62.754 63.100 0.111 0.000 0.776 207 P CB 0.642 32.389 31.700 0.079 0.000 0.888 208 R N 1.145 121.693 120.500 0.079 0.000 2.698 208 R HA 0.255 4.596 4.340 0.000 0.000 0.266 208 R C 1.428 177.754 176.300 0.043 0.000 1.026 208 R CA 1.006 57.141 56.100 0.059 0.000 1.102 208 R CB -0.476 29.849 30.300 0.041 0.000 0.978 208 R HN 0.880 nan 8.270 nan 0.000 0.436 209 G N 1.033 109.849 108.800 0.027 0.000 2.199 209 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 209 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 209 G C 0.981 175.888 174.900 0.012 0.000 0.982 209 G CA 0.572 45.681 45.100 0.015 0.000 0.632 209 G HN 0.618 nan 8.290 nan 0.000 0.529 210 T N 1.240 115.807 114.554 0.022 0.000 2.803 210 T HA 0.033 4.383 4.350 0.000 0.000 0.269 210 T C 1.478 176.157 174.700 -0.034 0.000 1.052 210 T CA 1.838 63.948 62.100 0.016 0.000 1.136 210 T CB -0.157 68.746 68.868 0.057 0.000 0.864 210 T HN 0.584 nan 8.240 nan 0.000 0.467 211 T N 1.938 116.454 114.554 -0.064 0.000 2.909 211 T HA 0.603 4.953 4.350 0.000 0.000 0.289 211 T C -0.084 174.589 174.700 -0.044 0.000 1.005 211 T CA -0.761 61.293 62.100 -0.077 0.000 1.084 211 T CB 1.377 70.182 68.868 -0.105 0.000 0.975 211 T HN 0.195 nan 8.240 nan 0.000 0.509 212 A N 2.744 125.540 122.820 -0.039 0.000 2.269 212 A HA 0.605 4.925 4.320 0.000 0.000 0.302 212 A C -0.082 177.487 177.584 -0.025 0.000 1.266 212 A CA -0.571 51.451 52.037 -0.025 0.000 0.894 212 A CB 0.016 19.004 19.000 -0.020 0.000 1.147 212 A HN 0.675 nan 8.150 nan 0.000 0.537 213 V N 3.841 123.744 119.914 -0.019 0.000 2.612 213 V HA 0.331 4.451 4.120 0.000 0.000 0.301 213 V C 0.892 176.978 176.094 -0.012 0.000 1.046 213 V CA -0.319 61.971 62.300 -0.017 0.000 0.946 213 V CB 1.537 33.352 31.823 -0.014 0.000 1.003 213 V HN 0.927 nan 8.190 nan 0.000 0.459 214 L N 1.785 123.001 121.223 -0.011 0.000 2.609 214 L HA 0.426 4.766 4.340 0.000 0.000 0.230 214 L C 0.600 177.466 176.870 -0.007 0.000 1.064 214 L CA 0.363 55.198 54.840 -0.008 0.000 0.873 214 L CB 0.519 42.573 42.059 -0.009 0.000 1.139 214 L HN 0.638 nan 8.230 nan 0.000 0.490 215 K N 0.475 120.871 120.400 -0.007 0.000 2.557 215 K HA 0.315 4.635 4.320 0.000 0.000 0.257 215 K C -1.424 175.173 176.600 -0.006 0.000 0.933 215 K CA -0.448 55.836 56.287 -0.006 0.000 0.820 215 K CB 2.482 34.979 32.500 -0.005 0.000 1.330 215 K HN -0.154 nan 8.250 nan 0.000 0.432 216 E N 1.405 121.602 120.200 -0.004 0.000 2.277 216 E HA 0.644 4.994 4.350 0.000 0.000 0.266 216 E C -1.755 174.844 176.600 -0.003 0.000 0.901 216 E CA -0.715 55.683 56.400 -0.004 0.000 0.782 216 E CB 1.767 31.465 29.700 -0.003 0.000 1.228 216 E HN 0.644 nan 8.360 nan 0.000 0.424 217 S N 2.315 118.014 115.700 -0.002 0.000 2.578 217 S HA 0.374 4.844 4.470 0.000 0.000 0.285 217 S C -0.938 173.661 174.600 -0.001 0.000 1.126 217 S CA -0.874 57.325 58.200 -0.001 0.000 0.878 217 S CB 0.285 63.484 63.200 -0.002 0.000 1.091 217 S HN 0.457 nan 8.310 nan 0.000 0.450 218 I N 2.469 123.039 120.570 -0.000 0.000 2.395 218 I HA 0.391 4.561 4.170 0.000 0.000 0.289 218 I C -0.308 175.809 176.117 0.000 0.000 1.023 218 I CA -0.890 60.410 61.300 0.001 0.000 1.350 218 I CB 1.471 39.472 38.000 0.001 0.000 1.409 218 I HN 0.552 nan 8.210 nan 0.000 0.507 219 V N 4.952 124.867 119.914 0.001 0.000 2.481 219 V HA 0.261 4.381 4.120 0.000 0.000 0.286 219 V C 0.041 176.136 176.094 0.001 0.000 1.042 219 V CA -0.840 61.461 62.300 0.001 0.000 0.928 219 V CB 1.437 33.261 31.823 0.000 0.000 0.986 219 V HN 0.649 nan 8.190 nan 0.000 0.462 220 N N 2.285 120.986 118.700 0.001 0.000 2.419 220 N HA 0.390 5.130 4.740 0.000 0.000 0.264 220 N C 0.302 175.813 175.510 0.001 0.000 1.031 220 N CA -0.329 52.722 53.050 0.001 0.000 0.951 220 N CB 1.214 39.701 38.487 0.001 0.000 1.101 220 N HN 0.576 nan 8.380 nan 0.000 0.488 221 I N 1.688 122.259 120.570 0.002 0.000 2.628 221 I HA 0.114 4.284 4.170 0.000 0.000 0.255 221 I C 0.615 176.733 176.117 0.002 0.000 1.119 221 I CA 0.355 61.656 61.300 0.002 0.000 1.448 221 I CB -0.221 37.780 38.000 0.003 0.000 1.133 221 I HN 0.493 nan 8.210 nan 0.000 0.438 222 C N 2.192 121.494 119.300 0.002 0.000 2.639 222 C HA 0.210 4.670 4.460 0.000 0.000 0.360 222 C C 0.598 175.589 174.990 0.002 0.000 1.351 222 C CA -0.795 58.224 59.018 0.002 0.000 2.408 222 C CB -0.158 27.583 27.740 0.002 0.000 2.517 222 C HN 0.515 nan 8.230 nan 0.000 0.696 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.001 0.000 0.868 223 D CB 0.000 40.801 40.800 0.001 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683