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 1k9m_1_N DATA FIRST_RESID 1 DATA SEQUENCE ARSAYSYIRE AWKRPKEGQI AELMWHRMQE WRNEPAVVRI ERPTRLDRAR DATA SEQUENCE SLGYKAKQGI IVVRVAIRKG SSRRTRFNKG RRSKRMMVNR ITRKKNIQRI DATA SEQUENCE AEERANRKFP NLRVLNSYSV GEDGRHKWHE VILIDPDHPA IKSDDQLSWI DATA SEQUENCE SRTRHRLRTF RGLTSAGRRC RGLRGQGKGS EKVRPSLRVN GAKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.057 0.000 1.274 1 A CA 0.000 52.062 52.037 0.042 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 R N 1.036 121.579 120.500 0.071 0.000 2.583 2 R HA 0.255 4.595 4.340 0.000 0.000 0.274 2 R C 0.914 177.302 176.300 0.146 0.000 0.998 2 R CA 0.915 57.067 56.100 0.086 0.000 1.081 2 R CB 0.252 30.592 30.300 0.067 0.000 0.940 2 R HN 0.929 nan 8.270 nan 0.000 0.413 3 S N 1.914 117.693 115.700 0.133 0.000 2.603 3 S HA 0.224 4.694 4.470 0.000 0.000 0.268 3 S C 1.328 176.035 174.600 0.178 0.000 1.317 3 S CA -0.313 57.964 58.200 0.129 0.000 1.012 3 S CB 1.785 65.108 63.200 0.205 0.000 0.926 3 S HN 0.662 nan 8.310 nan 0.000 0.539 4 A N 1.808 124.613 122.820 -0.025 0.000 1.883 4 A HA -0.016 4.304 4.320 0.000 0.000 0.217 4 A C 1.818 179.485 177.584 0.139 0.000 1.186 4 A CA 1.629 53.648 52.037 -0.031 0.000 0.624 4 A CB -1.646 17.175 19.000 -0.298 0.000 0.822 4 A HN 0.971 nan 8.150 nan 0.000 0.444 5 Y N 1.362 121.752 120.300 0.150 0.000 2.062 5 Y HA -0.340 4.210 4.550 0.000 0.000 0.276 5 Y C 3.126 179.094 175.900 0.113 0.000 1.189 5 Y CA 1.798 59.961 58.100 0.105 0.000 1.130 5 Y CB -0.678 37.816 38.460 0.055 0.000 0.959 5 Y HN 0.516 nan 8.280 nan 0.000 0.499 6 S N -0.500 115.349 115.700 0.248 0.000 2.441 6 S HA -0.308 4.162 4.470 0.000 0.000 0.242 6 S C 1.511 176.088 174.600 -0.038 0.000 1.018 6 S CA 1.728 59.960 58.200 0.053 0.000 0.988 6 S CB -1.065 62.092 63.200 -0.070 0.000 0.778 6 S HN 0.530 nan 8.310 nan 0.000 0.498 7 Y N 1.403 121.744 120.300 0.069 0.000 2.286 7 Y HA 0.248 4.798 4.550 0.000 0.000 0.293 7 Y C 2.348 178.300 175.900 0.086 0.000 1.124 7 Y CA 0.547 58.680 58.100 0.054 0.000 1.178 7 Y CB -0.406 38.069 38.460 0.025 0.000 1.010 7 Y HN 0.238 nan 8.280 nan 0.000 0.536 8 I N -0.245 120.487 120.570 0.270 0.000 2.163 8 I HA -0.344 3.826 4.170 0.000 0.000 0.243 8 I C 2.615 178.896 176.117 0.273 0.000 1.085 8 I CA 1.542 63.002 61.300 0.265 0.000 1.347 8 I CB -0.450 37.687 38.000 0.228 0.000 1.044 8 I HN 0.098 nan 8.210 nan 0.000 0.408 9 R N 1.068 121.675 120.500 0.178 0.000 2.097 9 R HA -0.276 4.064 4.340 0.000 0.000 0.236 9 R C 2.320 178.701 176.300 0.135 0.000 1.135 9 R CA 2.196 58.377 56.100 0.135 0.000 0.934 9 R CB -0.241 30.096 30.300 0.062 0.000 0.846 9 R HN 0.169 nan 8.270 nan 0.000 0.431 10 E N 0.010 120.248 120.200 0.063 0.000 2.097 10 E HA -0.200 4.150 4.350 0.000 0.000 0.196 10 E C 1.651 178.274 176.600 0.038 0.000 1.000 10 E CA 1.865 58.275 56.400 0.017 0.000 0.804 10 E CB -0.271 29.392 29.700 -0.062 0.000 0.740 10 E HN 0.496 nan 8.360 nan 0.000 0.454 11 A N -0.836 122.025 122.820 0.067 0.000 1.930 11 A HA -0.132 4.188 4.320 0.000 0.000 0.217 11 A C 1.908 179.419 177.584 -0.121 0.000 1.175 11 A CA 1.267 53.292 52.037 -0.019 0.000 0.627 11 A CB -1.046 17.952 19.000 -0.004 0.000 0.815 11 A HN 0.470 nan 8.150 nan 0.000 0.443 12 W N 0.424 121.732 121.300 0.013 0.000 2.937 12 W HA 0.099 4.759 4.660 -0.000 0.000 0.245 12 W C 1.983 178.511 176.519 0.015 0.000 1.306 12 W CA 0.864 58.219 57.345 0.017 0.000 1.470 12 W CB 0.167 29.633 29.460 0.011 0.000 1.132 12 W HN 0.277 nan 8.180 nan 0.000 0.675 13 K N 0.191 120.667 120.400 0.128 0.000 2.148 13 K HA -0.037 4.283 4.320 0.000 0.000 0.204 13 K C 0.635 177.258 176.600 0.038 0.000 1.050 13 K CA 0.921 57.259 56.287 0.086 0.000 0.942 13 K CB -0.051 32.478 32.500 0.048 0.000 0.724 13 K HN 0.040 nan 8.250 nan 0.000 0.446 14 R N 0.793 121.280 120.500 -0.022 0.000 2.681 14 R HA 0.137 4.477 4.340 0.000 0.000 0.277 14 R C -2.263 173.958 176.300 -0.132 0.000 1.563 14 R CA -1.085 54.985 56.100 -0.051 0.000 1.673 14 R CB 0.921 31.194 30.300 -0.046 0.000 1.258 14 R HN 0.023 nan 8.270 nan 0.000 0.650 15 P HA -0.169 nan 4.420 nan 0.000 0.227 15 P C 0.148 177.311 177.300 -0.229 0.000 1.145 15 P CA 1.122 64.011 63.100 -0.351 0.000 0.769 15 P CB 0.297 31.793 31.700 -0.340 0.000 0.769 16 K N -0.691 119.633 120.400 -0.126 0.000 2.399 16 K HA 0.143 4.463 4.320 0.000 0.000 0.204 16 K C 0.501 177.047 176.600 -0.091 0.000 1.023 16 K CA -0.013 56.222 56.287 -0.085 0.000 1.127 16 K CB 0.567 33.047 32.500 -0.034 0.000 0.856 16 K HN 0.214 nan 8.250 nan 0.000 0.514 17 E N 0.093 120.224 120.200 -0.114 0.000 2.281 17 E HA 0.349 4.699 4.350 0.000 0.000 0.262 17 E C 0.611 177.140 176.600 -0.120 0.000 0.933 17 E CA -0.451 55.889 56.400 -0.099 0.000 0.809 17 E CB 1.432 31.084 29.700 -0.079 0.000 1.242 17 E HN 0.164 nan 8.360 nan 0.000 0.418 18 G N 1.437 110.177 108.800 -0.100 0.000 2.574 18 G HA2 -0.401 3.559 3.960 0.000 0.000 0.295 18 G HA3 -0.401 3.559 3.960 0.000 0.000 0.295 18 G C 0.858 175.682 174.900 -0.127 0.000 1.300 18 G CA 0.892 45.932 45.100 -0.101 0.000 0.944 18 G HN 0.588 nan 8.290 nan 0.000 0.551 19 Q N -0.845 118.885 119.800 -0.118 0.000 2.061 19 Q HA -0.095 4.245 4.340 0.000 0.000 0.204 19 Q C 2.792 178.687 176.000 -0.174 0.000 0.984 19 Q CA 1.655 57.379 55.803 -0.131 0.000 0.846 19 Q CB -0.080 28.602 28.738 -0.092 0.000 0.902 19 Q HN 0.598 nan 8.270 nan 0.000 0.421 20 I N 0.497 120.948 120.570 -0.199 0.000 2.335 20 I HA -0.286 3.884 4.170 0.000 0.000 0.251 20 I C 2.115 178.063 176.117 -0.282 0.000 1.129 20 I CA 0.963 62.094 61.300 -0.281 0.000 1.402 20 I CB -0.141 37.578 38.000 -0.468 0.000 1.069 20 I HN 0.158 nan 8.210 nan 0.000 0.424 21 A N 0.185 122.865 122.820 -0.234 0.000 1.908 21 A HA -0.308 4.012 4.320 0.000 0.000 0.218 21 A C 2.281 179.769 177.584 -0.161 0.000 1.181 21 A CA 2.128 54.056 52.037 -0.181 0.000 0.627 21 A CB -0.683 18.228 19.000 -0.148 0.000 0.818 21 A HN 0.626 nan 8.150 nan 0.000 0.445 22 E N -0.411 119.658 120.200 -0.218 0.000 2.158 22 E HA -0.050 4.300 4.350 0.000 0.000 0.191 22 E C 1.909 178.241 176.600 -0.447 0.000 0.982 22 E CA 0.446 56.665 56.400 -0.302 0.000 0.823 22 E CB -0.145 29.349 29.700 -0.344 0.000 0.766 22 E HN 0.636 nan 8.360 nan 0.000 0.468 23 L N 0.208 121.220 121.223 -0.351 0.000 2.017 23 L HA -0.212 4.128 4.340 0.000 0.000 0.208 23 L C 2.628 179.359 176.870 -0.232 0.000 1.073 23 L CA 0.792 55.454 54.840 -0.297 0.000 0.745 23 L CB -0.430 41.526 42.059 -0.172 0.000 0.894 23 L HN 0.310 nan 8.230 nan 0.000 0.432 24 M N -1.091 118.381 119.600 -0.214 0.000 2.065 24 M HA -0.288 4.192 4.480 0.000 0.000 0.259 24 M C 2.151 178.350 176.300 -0.168 0.000 1.069 24 M CA 1.898 57.057 55.300 -0.235 0.000 1.110 24 M CB -1.534 30.976 32.600 -0.150 0.000 1.328 24 M HN 0.404 nan 8.290 nan 0.000 0.405 25 W N 0.884 122.055 121.300 -0.214 0.000 2.321 25 W HA -0.240 4.420 4.660 0.000 0.000 0.306 25 W C 2.368 178.846 176.519 -0.067 0.000 1.217 25 W CA 2.272 59.545 57.345 -0.119 0.000 1.257 25 W CB -0.579 28.833 29.460 -0.081 0.000 1.145 25 W HN 0.410 nan 8.180 nan 0.000 0.509 26 H N -0.935 118.165 119.070 0.051 0.000 2.256 26 H HA -0.110 4.446 4.556 0.000 0.000 0.301 26 H C 2.443 177.557 175.328 -0.356 0.000 1.062 26 H CA 1.474 57.459 56.048 -0.104 0.000 1.283 26 H CB -0.327 29.421 29.762 -0.024 0.000 1.379 26 H HN -0.004 nan 8.280 nan 0.000 0.493 27 R N 0.595 120.896 120.500 -0.331 0.000 2.143 27 R HA -0.221 4.119 4.340 0.000 0.000 0.239 27 R C 2.584 178.259 176.300 -1.041 0.000 1.126 27 R CA 2.160 57.783 56.100 -0.796 0.000 0.927 27 R CB -0.400 29.161 30.300 -1.231 0.000 0.860 27 R HN 0.335 nan 8.270 nan 0.000 0.433 28 M N 0.569 119.541 119.600 -1.047 0.000 2.153 28 M HA -0.341 4.139 4.480 0.000 0.000 0.253 28 M C 2.329 178.388 176.300 -0.401 0.000 1.081 28 M CA 1.845 56.697 55.300 -0.747 0.000 1.076 28 M CB -0.610 31.720 32.600 -0.450 0.000 1.350 28 M HN 0.311 nan 8.290 nan 0.000 0.401 29 Q N 0.008 119.574 119.800 -0.392 0.000 2.096 29 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 29 Q C 1.863 177.763 176.000 -0.165 0.000 0.982 29 Q CA 1.620 57.258 55.803 -0.275 0.000 0.850 29 Q CB -0.162 28.364 28.738 -0.353 0.000 0.901 29 Q HN 0.628 nan 8.270 nan 0.000 0.422 30 E N -0.564 119.522 120.200 -0.189 0.000 2.107 30 E HA -0.150 4.200 4.350 0.000 0.000 0.191 30 E C 1.689 178.338 176.600 0.082 0.000 0.982 30 E CA 0.552 56.917 56.400 -0.059 0.000 0.809 30 E CB 0.010 29.672 29.700 -0.063 0.000 0.756 30 E HN 0.399 nan 8.360 nan 0.000 0.459 31 W N 1.385 122.546 121.300 -0.231 0.000 2.355 31 W HA -0.090 4.570 4.660 0.000 0.000 0.309 31 W C 2.112 178.577 176.519 -0.090 0.000 1.206 31 W CA 0.726 57.901 57.345 -0.284 0.000 1.284 31 W CB -0.829 28.163 29.460 -0.781 0.000 1.145 31 W HN 0.022 nan 8.180 nan 0.000 0.502 32 R N 0.011 120.608 120.500 0.162 0.000 2.200 32 R HA -0.142 4.198 4.340 0.000 0.000 0.234 32 R C 1.384 177.788 176.300 0.173 0.000 1.127 32 R CA 1.245 57.452 56.100 0.179 0.000 0.989 32 R CB -0.409 29.978 30.300 0.144 0.000 0.869 32 R HN 0.138 nan 8.270 nan 0.000 0.459 33 N N 0.464 119.236 118.700 0.120 0.000 2.280 33 N HA 0.009 4.749 4.740 0.000 0.000 0.192 33 N C -0.287 175.284 175.510 0.101 0.000 1.109 33 N CA 0.386 53.493 53.050 0.095 0.000 0.855 33 N CB 0.481 39.000 38.487 0.053 0.000 0.974 33 N HN 0.365 nan 8.380 nan 0.000 0.482 34 E N 1.298 121.574 120.200 0.127 0.000 2.280 34 E HA 0.262 4.612 4.350 0.000 0.000 0.261 34 E C -1.883 174.787 176.600 0.116 0.000 1.088 34 E CA -1.625 54.839 56.400 0.106 0.000 0.915 34 E CB 0.541 30.297 29.700 0.093 0.000 1.141 34 E HN 0.094 nan 8.360 nan 0.000 0.433 35 P HA 0.004 nan 4.420 nan 0.000 0.288 35 P C -0.031 177.323 177.300 0.090 0.000 1.291 35 P CA -0.045 63.100 63.100 0.075 0.000 0.766 35 P CB 0.435 32.160 31.700 0.043 0.000 1.242 36 A N -0.458 122.401 122.820 0.064 0.000 1.897 36 A HA 0.075 4.395 4.320 0.000 0.000 0.215 36 A C 1.021 178.636 177.584 0.052 0.000 1.181 36 A CA 1.325 53.399 52.037 0.061 0.000 0.620 36 A CB -0.696 18.323 19.000 0.031 0.000 0.821 36 A HN 0.326 nan 8.150 nan 0.000 0.443 37 V N 0.608 120.542 119.914 0.033 0.000 2.380 37 V HA 0.402 4.522 4.120 0.000 0.000 0.286 37 V C -1.038 175.085 176.094 0.048 0.000 1.015 37 V CA -0.457 61.868 62.300 0.041 0.000 0.834 37 V CB 1.399 33.236 31.823 0.022 0.000 1.009 37 V HN 0.063 nan 8.190 nan 0.000 0.428 38 V N 5.891 125.836 119.914 0.051 0.000 2.409 38 V HA 0.467 4.587 4.120 0.000 0.000 0.291 38 V C 0.388 176.531 176.094 0.081 0.000 1.020 38 V CA -0.705 61.626 62.300 0.053 0.000 0.848 38 V CB 1.860 33.689 31.823 0.010 0.000 0.990 38 V HN 0.884 nan 8.190 nan 0.000 0.430 39 R N 6.440 127.029 120.500 0.147 0.000 2.401 39 R HA 0.458 4.798 4.340 0.000 0.000 0.299 39 R C -0.446 175.890 176.300 0.061 0.000 1.064 39 R CA -0.178 56.005 56.100 0.139 0.000 1.000 39 R CB 0.458 30.887 30.300 0.214 0.000 0.973 39 R HN 0.784 nan 8.270 nan 0.000 0.438 40 I N 0.831 121.415 120.570 0.023 0.000 2.474 40 I HA 0.310 4.480 4.170 0.000 0.000 0.294 40 I C 0.467 176.600 176.117 0.027 0.000 1.005 40 I CA -0.886 60.428 61.300 0.023 0.000 1.113 40 I CB 2.270 40.273 38.000 0.005 0.000 1.289 40 I HN 0.683 nan 8.210 nan 0.000 0.436 41 E N 2.919 123.143 120.200 0.040 0.000 2.085 41 E HA -0.054 4.296 4.350 0.000 0.000 0.194 41 E C 0.100 176.735 176.600 0.058 0.000 0.994 41 E CA 1.193 57.621 56.400 0.047 0.000 0.801 41 E CB 0.337 30.066 29.700 0.047 0.000 0.743 41 E HN 0.478 nan 8.360 nan 0.000 0.453 42 R N 0.125 120.650 120.500 0.042 0.000 2.750 42 R HA 0.368 4.708 4.340 0.000 0.000 0.281 42 R C -2.679 173.603 176.300 -0.030 0.000 0.972 42 R CA -2.475 53.636 56.100 0.018 0.000 0.912 42 R CB 1.113 31.435 30.300 0.036 0.000 1.187 42 R HN -0.090 nan 8.270 nan 0.000 0.464 43 P HA 0.138 nan 4.420 nan 0.000 0.271 43 P C 0.389 177.666 177.300 -0.038 0.000 1.216 43 P CA 0.036 63.058 63.100 -0.131 0.000 0.771 43 P CB 0.671 32.133 31.700 -0.396 0.000 0.864 44 T N 2.128 116.712 114.554 0.050 0.000 2.867 44 T HA -0.060 4.290 4.350 0.000 0.000 0.268 44 T C 0.704 175.391 174.700 -0.021 0.000 1.057 44 T CA 1.209 63.363 62.100 0.090 0.000 1.136 44 T CB -0.172 68.819 68.868 0.204 0.000 0.874 44 T HN 0.351 nan 8.240 nan 0.000 0.466 45 R N 1.308 121.684 120.500 -0.207 0.000 2.790 45 R HA 0.387 4.727 4.340 0.000 0.000 0.274 45 R C 0.941 177.000 176.300 -0.402 0.000 1.334 45 R CA -0.221 55.609 56.100 -0.450 0.000 1.543 45 R CB 0.255 29.992 30.300 -0.938 0.000 1.154 45 R HN 0.215 nan 8.270 nan 0.000 0.601 46 L N 1.924 123.030 121.223 -0.194 0.000 2.043 46 L HA -0.300 4.040 4.340 0.000 0.000 0.212 46 L C 1.883 178.636 176.870 -0.195 0.000 1.075 46 L CA 2.037 56.779 54.840 -0.164 0.000 0.752 46 L CB -0.113 41.969 42.059 0.039 0.000 0.891 46 L HN 0.647 nan 8.230 nan 0.000 0.432 47 D N -0.949 119.372 120.400 -0.132 0.000 2.097 47 D HA -0.271 4.369 4.640 0.000 0.000 0.195 47 D C 2.105 178.249 176.300 -0.259 0.000 0.989 47 D CA 0.954 54.844 54.000 -0.184 0.000 0.827 47 D CB -0.542 40.237 40.800 -0.035 0.000 0.966 47 D HN 0.180 nan 8.370 nan 0.000 0.456 48 R N 1.092 121.379 120.500 -0.355 0.000 2.080 48 R HA -0.049 4.291 4.340 0.000 0.000 0.236 48 R C 2.491 178.561 176.300 -0.383 0.000 1.137 48 R CA 1.657 57.478 56.100 -0.465 0.000 0.943 48 R CB -1.165 28.590 30.300 -0.908 0.000 0.846 48 R HN 0.364 nan 8.270 nan 0.000 0.431 49 A N 1.181 123.750 122.820 -0.419 0.000 1.851 49 A HA -0.201 4.119 4.320 0.000 0.000 0.216 49 A C 2.284 179.875 177.584 0.012 0.000 1.195 49 A CA 1.770 53.723 52.037 -0.139 0.000 0.622 49 A CB -0.540 18.271 19.000 -0.315 0.000 0.831 49 A HN 0.340 nan 8.150 nan 0.000 0.444 50 R N -0.672 119.812 120.500 -0.026 0.000 2.103 50 R HA -0.129 4.211 4.340 0.000 0.000 0.242 50 R C 2.554 178.825 176.300 -0.048 0.000 1.142 50 R CA 1.522 57.624 56.100 0.003 0.000 0.960 50 R CB -0.574 29.635 30.300 -0.151 0.000 0.858 50 R HN 0.524 nan 8.270 nan 0.000 0.439 51 S N 0.563 116.202 115.700 -0.102 0.000 2.442 51 S HA -0.005 4.465 4.470 0.000 0.000 0.236 51 S C 1.731 176.316 174.600 -0.025 0.000 1.007 51 S CA 0.799 58.954 58.200 -0.075 0.000 0.965 51 S CB 0.044 63.185 63.200 -0.098 0.000 0.773 51 S HN 0.239 nan 8.310 nan 0.000 0.504 52 L N -0.586 120.637 121.223 0.000 0.000 2.477 52 L HA 0.299 4.639 4.340 0.000 0.000 0.220 52 L C 1.821 178.737 176.870 0.076 0.000 1.106 52 L CA 0.764 55.633 54.840 0.048 0.000 0.851 52 L CB -0.011 42.101 42.059 0.088 0.000 0.994 52 L HN 0.567 nan 8.230 nan 0.000 0.462 53 G N -1.551 107.295 108.800 0.077 0.000 2.613 53 G HA2 -0.247 3.713 3.960 0.000 0.000 0.199 53 G HA3 -0.247 3.713 3.960 0.000 0.000 0.199 53 G C -0.017 174.918 174.900 0.058 0.000 0.991 53 G CA -0.567 44.577 45.100 0.075 0.000 0.756 53 G HN 0.118 nan 8.290 nan 0.000 0.515 54 Y N 2.407 122.691 120.300 -0.026 0.000 2.597 54 Y HA 0.525 5.075 4.550 0.000 0.000 0.336 54 Y C 0.326 176.197 175.900 -0.048 0.000 1.216 54 Y CA 0.624 58.702 58.100 -0.036 0.000 1.463 54 Y CB 0.537 38.981 38.460 -0.026 0.000 1.303 54 Y HN 0.088 nan 8.280 nan 0.000 0.576 55 K N 4.017 123.842 120.400 -0.958 0.000 2.523 55 K HA 0.587 4.907 4.320 0.000 0.000 0.257 55 K C -1.412 174.670 176.600 -0.864 0.000 0.932 55 K CA -0.910 54.996 56.287 -0.636 0.000 0.812 55 K CB 1.908 34.212 32.500 -0.326 0.000 1.326 55 K HN 0.689 nan 8.250 nan 0.000 0.433 56 A N 3.404 125.970 122.820 -0.424 0.000 2.797 56 A HA 0.162 4.482 4.320 0.000 0.000 0.296 56 A C -0.210 177.254 177.584 -0.200 0.000 1.580 56 A CA 0.557 52.456 52.037 -0.231 0.000 1.277 56 A CB -0.397 18.593 19.000 -0.017 0.000 1.101 56 A HN 0.649 nan 8.150 nan 0.000 0.562 57 K N 1.000 121.246 120.400 -0.257 0.000 2.495 57 K HA 0.367 4.687 4.320 0.000 0.000 0.268 57 K C -0.726 175.744 176.600 -0.217 0.000 1.008 57 K CA -0.706 55.459 56.287 -0.203 0.000 0.882 57 K CB 1.291 33.666 32.500 -0.208 0.000 1.443 57 K HN 0.666 nan 8.250 nan 0.000 0.447 58 Q N 0.159 119.815 119.800 -0.239 0.000 2.304 58 Q HA 0.275 4.615 4.340 0.000 0.000 0.260 58 Q C 0.397 176.119 176.000 -0.463 0.000 0.965 58 Q CA 0.861 56.444 55.803 -0.368 0.000 0.898 58 Q CB 1.122 29.572 28.738 -0.481 0.000 1.196 58 Q HN 0.939 nan 8.270 nan 0.000 0.402 59 G N 2.625 111.179 108.800 -0.411 0.000 2.175 59 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 59 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 59 G C 0.029 174.808 174.900 -0.203 0.000 0.982 59 G CA -0.487 44.443 45.100 -0.284 0.000 0.641 59 G HN 0.556 nan 8.290 nan 0.000 0.527 60 I N 0.952 121.397 120.570 -0.209 0.000 2.354 60 I HA 0.597 4.767 4.170 0.000 0.000 0.292 60 I C -0.201 175.835 176.117 -0.134 0.000 0.989 60 I CA -1.017 60.171 61.300 -0.187 0.000 1.188 60 I CB 1.350 39.193 38.000 -0.261 0.000 1.342 60 I HN -0.053 nan 8.210 nan 0.000 0.457 61 I N 6.752 127.238 120.570 -0.140 0.000 2.646 61 I HA 0.514 4.684 4.170 0.000 0.000 0.299 61 I C -0.346 175.695 176.117 -0.126 0.000 1.036 61 I CA -0.674 60.529 61.300 -0.161 0.000 1.074 61 I CB 2.190 39.985 38.000 -0.340 0.000 1.258 61 I HN 0.110 nan 8.210 nan 0.000 0.430 62 V N 5.070 124.929 119.914 -0.092 0.000 2.914 62 V HA 0.813 4.933 4.120 0.000 0.000 0.314 62 V C -0.799 175.225 176.094 -0.117 0.000 1.084 62 V CA -0.727 61.523 62.300 -0.082 0.000 0.963 62 V CB 2.412 34.222 31.823 -0.022 0.000 1.025 62 V HN 0.455 nan 8.190 nan 0.000 0.432 63 V N 2.710 122.551 119.914 -0.121 0.000 2.969 63 V HA 0.534 4.654 4.120 0.000 0.000 0.304 63 V C -0.557 175.476 176.094 -0.102 0.000 1.192 63 V CA -0.865 61.398 62.300 -0.062 0.000 0.962 63 V CB 2.266 34.114 31.823 0.042 0.000 1.045 63 V HN 0.912 nan 8.190 nan 0.000 0.428 64 R N 1.925 122.360 120.500 -0.109 0.000 2.407 64 R HA 0.845 5.185 4.340 0.000 0.000 0.303 64 R C -1.698 174.565 176.300 -0.061 0.000 0.981 64 R CA -0.307 55.687 56.100 -0.176 0.000 0.905 64 R CB 1.806 31.883 30.300 -0.373 0.000 1.099 64 R HN 0.554 nan 8.270 nan 0.000 0.459 65 V N 2.969 122.881 119.914 -0.003 0.000 2.656 65 V HA 0.615 4.735 4.120 0.000 0.000 0.307 65 V C -0.534 175.618 176.094 0.096 0.000 1.051 65 V CA -0.886 61.443 62.300 0.049 0.000 0.893 65 V CB 1.700 33.535 31.823 0.019 0.000 0.999 65 V HN 0.960 nan 8.190 nan 0.000 0.426 66 A N 5.988 128.854 122.820 0.077 0.000 2.317 66 A HA 0.926 5.246 4.320 0.000 0.000 0.327 66 A C -0.844 176.696 177.584 -0.074 0.000 1.178 66 A CA -0.469 51.527 52.037 -0.067 0.000 0.817 66 A CB 0.689 19.744 19.000 0.092 0.000 1.189 66 A HN 0.609 nan 8.150 nan 0.000 0.489 67 I N 2.220 122.699 120.570 -0.151 0.000 2.730 67 I HA 0.422 4.592 4.170 0.000 0.000 0.298 67 I C 0.081 176.092 176.117 -0.176 0.000 1.089 67 I CA -0.820 60.411 61.300 -0.115 0.000 1.041 67 I CB 1.908 39.864 38.000 -0.073 0.000 1.235 67 I HN 0.937 nan 8.210 nan 0.000 0.423 68 R N 4.062 124.466 120.500 -0.161 0.000 2.543 68 R HA 0.299 4.639 4.340 0.000 0.000 0.277 68 R C -0.621 175.603 176.300 -0.127 0.000 1.074 68 R CA -0.168 55.819 56.100 -0.188 0.000 1.076 68 R CB 0.587 30.800 30.300 -0.145 0.000 0.993 68 R HN 0.546 nan 8.270 nan 0.000 0.459 69 K N 0.840 121.168 120.400 -0.121 0.000 2.118 69 K HA 0.472 4.792 4.320 0.000 0.000 0.240 69 K C 0.291 176.864 176.600 -0.045 0.000 1.035 69 K CA 0.517 56.766 56.287 -0.064 0.000 0.899 69 K CB 0.429 32.901 32.500 -0.047 0.000 1.085 69 K HN 0.930 nan 8.250 nan 0.000 0.498 70 G N 0.106 108.893 108.800 -0.021 0.000 2.587 70 G HA2 -0.232 3.728 3.960 0.000 0.000 0.212 70 G HA3 -0.232 3.728 3.960 0.000 0.000 0.212 70 G C -0.198 174.696 174.900 -0.010 0.000 1.327 70 G CA -0.291 44.802 45.100 -0.013 0.000 0.898 70 G HN 0.745 nan 8.290 nan 0.000 0.551 71 S N -0.992 114.704 115.700 -0.007 0.000 2.640 71 S HA 0.644 5.114 4.470 0.000 0.000 0.262 71 S C 1.059 175.654 174.600 -0.008 0.000 1.232 71 S CA 0.922 59.120 58.200 -0.004 0.000 0.988 71 S CB 1.207 64.407 63.200 0.000 0.000 1.034 71 S HN 2.405 nan 8.310 nan 0.000 0.569 72 S N -0.020 115.678 115.700 -0.003 0.000 2.525 72 S HA 0.185 4.655 4.470 0.000 0.000 0.285 72 S C -0.140 174.456 174.600 -0.007 0.000 1.283 72 S CA -0.488 57.710 58.200 -0.004 0.000 1.072 72 S CB -0.381 62.820 63.200 0.002 0.000 0.867 72 S HN 0.575 nan 8.310 nan 0.000 0.492 73 R N 3.463 123.956 120.500 -0.012 0.000 2.429 73 R HA 0.281 4.621 4.340 0.000 0.000 0.302 73 R C 0.238 176.532 176.300 -0.009 0.000 1.268 73 R CA 0.090 56.181 56.100 -0.015 0.000 1.090 73 R CB -0.194 30.094 30.300 -0.020 0.000 1.102 73 R HN 0.578 nan 8.270 nan 0.000 0.522 74 R N 1.444 121.940 120.500 -0.006 0.000 2.437 74 R HA 0.344 4.684 4.340 0.000 0.000 0.310 74 R C -0.747 175.550 176.300 -0.006 0.000 0.955 74 R CA -0.426 55.674 56.100 -0.000 0.000 0.851 74 R CB 1.266 31.572 30.300 0.011 0.000 1.161 74 R HN 0.386 nan 8.270 nan 0.000 0.446 75 T N 3.836 118.386 114.554 -0.007 0.000 2.919 75 T HA 0.094 4.444 4.350 0.000 0.000 0.302 75 T C 0.338 175.024 174.700 -0.024 0.000 1.031 75 T CA -0.075 62.012 62.100 -0.021 0.000 1.127 75 T CB 0.573 69.431 68.868 -0.017 0.000 0.952 75 T HN 0.470 nan 8.240 nan 0.000 0.540 76 R N 2.026 122.478 120.500 -0.080 0.000 2.490 76 R HA 0.282 4.622 4.340 0.000 0.000 0.280 76 R C 0.021 176.213 176.300 -0.181 0.000 1.077 76 R CA -0.736 55.268 56.100 -0.160 0.000 1.065 76 R CB 0.172 30.291 30.300 -0.302 0.000 1.003 76 R HN 0.619 nan 8.270 nan 0.000 0.470 77 F N 3.011 122.959 119.950 -0.003 0.000 2.623 77 F HA 0.062 4.589 4.527 0.000 0.000 0.383 77 F C 0.073 175.872 175.800 -0.003 0.000 1.077 77 F CA -0.429 57.569 58.000 -0.003 0.000 1.268 77 F CB 0.274 39.272 39.000 -0.002 0.000 1.053 77 F HN 0.499 nan 8.300 nan 0.000 0.571 78 N N 2.504 121.280 118.700 0.126 0.000 2.280 78 N HA 0.103 4.843 4.740 0.000 0.000 0.192 78 N C -0.314 175.283 175.510 0.145 0.000 1.109 78 N CA 0.159 53.247 53.050 0.063 0.000 0.855 78 N CB 0.177 38.678 38.487 0.024 0.000 0.974 78 N HN 0.564 nan 8.380 nan 0.000 0.482 79 K N -1.264 119.292 120.400 0.260 0.000 2.250 79 K HA 0.455 4.775 4.320 0.000 0.000 0.261 79 K C -0.042 176.655 176.600 0.161 0.000 1.047 79 K CA -1.012 55.380 56.287 0.176 0.000 0.884 79 K CB 0.213 32.767 32.500 0.091 0.000 1.476 79 K HN -0.098 nan 8.250 nan 0.000 0.445 80 G N 1.143 109.969 108.800 0.043 0.000 2.340 80 G HA2 0.245 4.205 3.960 0.000 0.000 0.245 80 G HA3 0.245 4.205 3.960 0.000 0.000 0.245 80 G C -0.422 174.381 174.900 -0.161 0.000 1.294 80 G CA 0.310 45.380 45.100 -0.050 0.000 0.896 80 G HN 0.162 nan 8.290 nan 0.000 0.522 81 R N 0.109 120.401 120.500 -0.347 0.000 2.604 81 R HA 0.334 4.674 4.340 0.000 0.000 0.281 81 R C 0.208 176.305 176.300 -0.338 0.000 1.020 81 R CA -0.910 54.934 56.100 -0.428 0.000 0.899 81 R CB 1.376 31.154 30.300 -0.870 0.000 1.205 81 R HN 0.813 nan 8.270 nan 0.000 0.450 82 R N 1.072 121.444 120.500 -0.213 0.000 2.531 82 R HA 0.247 4.587 4.340 0.000 0.000 0.273 82 R C 0.776 176.982 176.300 -0.158 0.000 1.070 82 R CA 0.161 56.172 56.100 -0.148 0.000 1.112 82 R CB 0.788 31.034 30.300 -0.091 0.000 1.049 82 R HN 0.797 nan 8.270 nan 0.000 0.508 83 S N 1.431 117.065 115.700 -0.110 0.000 2.393 83 S HA -0.303 4.167 4.470 0.000 0.000 0.234 83 S C 1.740 176.306 174.600 -0.056 0.000 1.064 83 S CA 1.450 59.606 58.200 -0.074 0.000 1.088 83 S CB -0.352 62.826 63.200 -0.036 0.000 0.939 83 S HN 0.704 nan 8.310 nan 0.000 0.448 84 K N 1.272 121.642 120.400 -0.050 0.000 2.089 84 K HA -0.063 4.257 4.320 0.000 0.000 0.210 84 K C 1.813 178.393 176.600 -0.034 0.000 1.048 84 K CA 1.370 57.637 56.287 -0.033 0.000 0.926 84 K CB -0.311 32.170 32.500 -0.032 0.000 0.714 84 K HN 0.419 nan 8.250 nan 0.000 0.448 85 R N -0.421 120.038 120.500 -0.068 0.000 2.359 85 R HA 0.185 4.525 4.340 0.000 0.000 0.231 85 R C 1.723 177.987 176.300 -0.059 0.000 0.913 85 R CA 0.033 56.097 56.100 -0.060 0.000 1.075 85 R CB -0.114 30.138 30.300 -0.079 0.000 1.087 85 R HN 0.274 nan 8.270 nan 0.000 0.515 86 M N 0.544 120.102 119.600 -0.071 0.000 2.595 86 M HA 0.120 4.600 4.480 0.000 0.000 0.248 86 M C 0.193 176.653 176.300 0.266 0.000 1.119 86 M CA 0.333 55.670 55.300 0.063 0.000 1.079 86 M CB -0.156 32.445 32.600 0.002 0.000 1.472 86 M HN 0.019 nan 8.290 nan 0.000 0.501 87 M N -0.617 119.059 119.600 0.127 0.000 2.240 87 M HA -0.037 4.443 4.480 0.000 0.000 0.346 87 M C 0.598 176.957 176.300 0.097 0.000 1.236 87 M CA 0.223 55.580 55.300 0.095 0.000 0.986 87 M CB 0.111 32.742 32.600 0.053 0.000 1.786 87 M HN -0.121 nan 8.290 nan 0.000 0.457 88 V N 0.533 120.486 119.914 0.065 0.000 3.161 88 V HA -0.014 4.106 4.120 0.000 0.000 0.228 88 V C 1.601 177.709 176.094 0.022 0.000 1.415 88 V CA 0.288 62.612 62.300 0.041 0.000 1.285 88 V CB 0.120 31.956 31.823 0.020 0.000 1.100 88 V HN 0.863 nan 8.190 nan 0.000 0.478 89 N N 1.237 119.949 118.700 0.020 0.000 2.173 89 N HA -0.049 4.691 4.740 0.000 0.000 0.184 89 N C 1.738 177.256 175.510 0.013 0.000 1.025 89 N CA 1.176 54.233 53.050 0.012 0.000 0.852 89 N CB -0.086 38.407 38.487 0.011 0.000 0.998 89 N HN 0.395 nan 8.380 nan 0.000 0.427 90 R N 0.309 120.819 120.500 0.017 0.000 2.297 90 R HA 0.262 4.602 4.340 0.000 0.000 0.197 90 R C 0.364 176.673 176.300 0.015 0.000 0.943 90 R CA -0.074 56.036 56.100 0.015 0.000 1.038 90 R CB 0.165 30.475 30.300 0.016 0.000 0.957 90 R HN 0.169 nan 8.270 nan 0.000 0.484 91 I N 1.781 122.361 120.570 0.017 0.000 2.588 91 I HA -0.004 4.166 4.170 0.000 0.000 0.283 91 I C 0.535 176.659 176.117 0.012 0.000 1.119 91 I CA 0.383 61.693 61.300 0.016 0.000 1.419 91 I CB 1.046 39.059 38.000 0.021 0.000 1.394 91 I HN 0.075 nan 8.210 nan 0.000 0.562 92 T N 3.770 118.330 114.554 0.010 0.000 2.900 92 T HA 0.532 4.882 4.350 0.000 0.000 0.295 92 T C -0.078 174.626 174.700 0.007 0.000 1.044 92 T CA -1.255 60.849 62.100 0.007 0.000 0.995 92 T CB 1.589 70.462 68.868 0.007 0.000 1.072 92 T HN 0.393 nan 8.240 nan 0.000 0.473 93 R N 1.445 121.947 120.500 0.004 0.000 2.863 93 R HA 0.255 4.595 4.340 0.000 0.000 0.273 93 R C 0.644 176.946 176.300 0.004 0.000 1.057 93 R CA -0.438 55.664 56.100 0.004 0.000 1.191 93 R CB 0.464 30.764 30.300 0.000 0.000 1.104 93 R HN 0.763 nan 8.270 nan 0.000 0.519 94 K N 0.462 120.865 120.400 0.005 0.000 2.374 94 K HA 0.062 4.382 4.320 0.000 0.000 0.196 94 K C 0.457 177.058 176.600 0.003 0.000 1.023 94 K CA 0.248 56.538 56.287 0.005 0.000 1.103 94 K CB 0.429 32.933 32.500 0.007 0.000 0.848 94 K HN 0.276 nan 8.250 nan 0.000 0.528 95 K N 2.700 123.100 120.400 -0.000 0.000 2.265 95 K HA 0.085 4.405 4.320 0.000 0.000 0.267 95 K C -0.555 176.037 176.600 -0.014 0.000 0.994 95 K CA -0.682 55.601 56.287 -0.006 0.000 0.860 95 K CB 0.737 33.235 32.500 -0.005 0.000 1.099 95 K HN 0.025 nan 8.250 nan 0.000 0.448 96 N N 4.281 122.970 118.700 -0.018 0.000 2.371 96 N HA -0.035 4.705 4.740 0.000 0.000 0.243 96 N C 1.123 176.602 175.510 -0.051 0.000 1.287 96 N CA 0.048 53.085 53.050 -0.021 0.000 0.911 96 N CB 0.464 38.947 38.487 -0.008 0.000 1.142 96 N HN 0.580 nan 8.380 nan 0.000 0.451 97 I N -0.330 120.213 120.570 -0.046 0.000 2.286 97 I HA -0.309 3.861 4.170 0.000 0.000 0.248 97 I C 2.672 178.642 176.117 -0.245 0.000 1.115 97 I CA 1.327 62.577 61.300 -0.084 0.000 1.392 97 I CB -0.331 37.664 38.000 -0.009 0.000 1.065 97 I HN 0.670 nan 8.210 nan 0.000 0.418 98 Q N 1.244 120.836 119.800 -0.347 0.000 2.096 98 Q HA -0.279 4.061 4.340 0.000 0.000 0.204 98 Q C 2.320 178.091 176.000 -0.380 0.000 0.982 98 Q CA 1.775 57.145 55.803 -0.722 0.000 0.850 98 Q CB -0.064 28.454 28.738 -0.366 0.000 0.901 98 Q HN 0.298 nan 8.270 nan 0.000 0.422 99 R N -0.029 120.350 120.500 -0.201 0.000 2.115 99 R HA -0.041 4.299 4.340 0.000 0.000 0.230 99 R C 2.133 178.358 176.300 -0.125 0.000 1.111 99 R CA 1.339 57.357 56.100 -0.137 0.000 0.976 99 R CB -0.150 30.101 30.300 -0.081 0.000 0.870 99 R HN 0.388 nan 8.270 nan 0.000 0.445 100 I N 0.106 120.606 120.570 -0.117 0.000 2.179 100 I HA -0.266 3.904 4.170 0.000 0.000 0.242 100 I C 2.431 178.492 176.117 -0.093 0.000 1.088 100 I CA 1.229 62.482 61.300 -0.078 0.000 1.357 100 I CB -0.516 37.444 38.000 -0.067 0.000 1.051 100 I HN 0.280 nan 8.210 nan 0.000 0.409 101 A N 0.841 123.568 122.820 -0.155 0.000 1.884 101 A HA -0.288 4.032 4.320 0.000 0.000 0.219 101 A C 2.202 179.719 177.584 -0.111 0.000 1.197 101 A CA 2.136 54.088 52.037 -0.141 0.000 0.637 101 A CB -0.838 18.012 19.000 -0.250 0.000 0.827 101 A HN 0.481 nan 8.150 nan 0.000 0.450 102 E N -0.587 119.524 120.200 -0.149 0.000 2.097 102 E HA -0.256 4.094 4.350 0.000 0.000 0.196 102 E C 2.059 178.578 176.600 -0.136 0.000 1.000 102 E CA 1.561 57.880 56.400 -0.135 0.000 0.804 102 E CB -0.243 29.366 29.700 -0.152 0.000 0.740 102 E HN 0.771 nan 8.360 nan 0.000 0.454 103 E N 0.414 120.536 120.200 -0.130 0.000 2.047 103 E HA -0.131 4.219 4.350 0.000 0.000 0.191 103 E C 2.206 178.832 176.600 0.043 0.000 0.987 103 E CA 0.598 56.936 56.400 -0.104 0.000 0.799 103 E CB 0.012 29.715 29.700 0.005 0.000 0.752 103 E HN 0.148 nan 8.360 nan 0.000 0.449 104 R N 0.412 120.933 120.500 0.034 0.000 2.096 104 R HA -0.108 4.232 4.340 0.000 0.000 0.235 104 R C 2.342 178.681 176.300 0.065 0.000 1.127 104 R CA 1.066 57.197 56.100 0.052 0.000 0.968 104 R CB -0.275 30.038 30.300 0.021 0.000 0.861 104 R HN 0.096 nan 8.270 nan 0.000 0.440 105 A N 1.581 124.439 122.820 0.064 0.000 1.877 105 A HA -0.220 4.100 4.320 0.000 0.000 0.216 105 A C 2.015 179.746 177.584 0.246 0.000 1.186 105 A CA 1.522 53.652 52.037 0.156 0.000 0.620 105 A CB -0.705 18.358 19.000 0.106 0.000 0.822 105 A HN 0.320 nan 8.150 nan 0.000 0.443 106 N N -0.060 118.721 118.700 0.134 0.000 2.104 106 N HA -0.175 4.565 4.740 0.000 0.000 0.190 106 N C 1.926 177.587 175.510 0.252 0.000 1.024 106 N CA 1.450 54.598 53.050 0.163 0.000 0.853 106 N CB -0.288 38.171 38.487 -0.046 0.000 1.008 106 N HN 0.512 nan 8.380 nan 0.000 0.424 107 R N 0.355 121.007 120.500 0.255 0.000 2.127 107 R HA -0.057 4.283 4.340 0.000 0.000 0.238 107 R C 1.904 178.233 176.300 0.049 0.000 1.134 107 R CA 0.981 57.197 56.100 0.194 0.000 0.975 107 R CB -0.004 30.390 30.300 0.157 0.000 0.865 107 R HN 0.159 nan 8.270 nan 0.000 0.447 108 K N 0.085 120.465 120.400 -0.032 0.000 2.147 108 K HA -0.082 4.238 4.320 0.000 0.000 0.205 108 K C 0.665 176.955 176.600 -0.517 0.000 1.049 108 K CA 1.112 57.208 56.287 -0.319 0.000 0.936 108 K CB -0.030 32.176 32.500 -0.490 0.000 0.722 108 K HN 0.160 nan 8.250 nan 0.000 0.446 109 F N 2.037 122.008 119.950 0.035 0.000 2.532 109 F HA 0.234 4.761 4.527 0.000 0.000 0.313 109 F C -1.475 174.351 175.800 0.043 0.000 1.301 109 F CA -2.390 55.627 58.000 0.029 0.000 1.154 109 F CB 0.856 39.865 39.000 0.015 0.000 1.335 109 F HN -0.092 nan 8.300 nan 0.000 0.542 110 P HA -0.311 nan 4.420 nan 0.000 0.219 110 P C 1.081 178.457 177.300 0.126 0.000 1.151 110 P CA 1.900 65.075 63.100 0.124 0.000 0.850 110 P CB 0.172 31.909 31.700 0.061 0.000 0.784 111 N N -0.135 118.640 118.700 0.125 0.000 2.376 111 N HA -0.040 4.700 4.740 0.000 0.000 0.177 111 N C 1.072 176.633 175.510 0.085 0.000 1.024 111 N CA 0.396 53.502 53.050 0.094 0.000 0.893 111 N CB -0.932 37.603 38.487 0.079 0.000 0.980 111 N HN 0.227 nan 8.380 nan 0.000 0.439 112 L N 0.407 121.694 121.223 0.108 0.000 2.468 112 L HA 0.381 4.721 4.340 0.000 0.000 0.254 112 L C 0.576 177.471 176.870 0.042 0.000 1.171 112 L CA -0.655 54.210 54.840 0.042 0.000 0.809 112 L CB 0.485 42.539 42.059 -0.008 0.000 1.155 112 L HN -0.072 nan 8.230 nan 0.000 0.473 113 R N -0.181 120.308 120.500 -0.019 0.000 2.621 113 R HA 0.459 4.799 4.340 0.000 0.000 0.292 113 R C -1.264 174.995 176.300 -0.068 0.000 0.969 113 R CA -0.899 55.185 56.100 -0.026 0.000 0.887 113 R CB 2.313 32.589 30.300 -0.040 0.000 1.180 113 R HN 0.271 nan 8.270 nan 0.000 0.450 114 V N 4.751 124.627 119.914 -0.064 0.000 2.529 114 V HA -0.071 4.049 4.120 0.000 0.000 0.292 114 V C 1.239 177.308 176.094 -0.041 0.000 1.028 114 V CA 0.341 62.599 62.300 -0.070 0.000 1.074 114 V CB 0.908 32.676 31.823 -0.092 0.000 0.958 114 V HN 0.664 nan 8.190 nan 0.000 0.481 115 L N 4.233 125.433 121.223 -0.038 0.000 2.221 115 L HA 0.357 4.697 4.340 0.000 0.000 0.202 115 L C 0.668 177.574 176.870 0.060 0.000 1.074 115 L CA 1.514 56.362 54.840 0.013 0.000 0.795 115 L CB 0.200 42.251 42.059 -0.014 0.000 0.960 115 L HN 0.861 nan 8.230 nan 0.000 0.458 116 N N -1.147 117.571 118.700 0.030 0.000 3.717 116 N HA 0.137 4.877 4.740 0.000 0.000 0.239 116 N C -1.602 173.919 175.510 0.018 0.000 1.388 116 N CA 0.460 53.535 53.050 0.043 0.000 0.828 116 N CB 1.165 39.701 38.487 0.082 0.000 1.468 116 N HN 0.126 nan 8.380 nan 0.000 0.445 117 S N -0.239 115.481 115.700 0.033 0.000 2.565 117 S HA 0.775 5.245 4.470 0.000 0.000 0.269 117 S C -1.821 172.818 174.600 0.065 0.000 1.153 117 S CA -0.726 57.453 58.200 -0.034 0.000 0.835 117 S CB 1.474 64.620 63.200 -0.089 0.000 1.122 117 S HN 0.644 nan 8.310 nan 0.000 0.462 118 Y N -0.834 119.484 120.300 0.029 0.000 2.588 118 Y HA 0.840 5.390 4.550 0.000 0.000 0.343 118 Y C -0.107 175.800 175.900 0.012 0.000 1.065 118 Y CA -0.986 57.127 58.100 0.022 0.000 1.038 118 Y CB 0.969 39.383 38.460 -0.077 0.000 1.297 118 Y HN 0.831 nan 8.280 nan 0.000 0.467 119 S N 0.338 116.119 115.700 0.135 0.000 2.592 119 S HA 0.479 4.949 4.470 0.000 0.000 0.271 119 S C 0.054 174.641 174.600 -0.023 0.000 1.326 119 S CA 0.101 58.204 58.200 -0.161 0.000 1.024 119 S CB 0.573 63.690 63.200 -0.138 0.000 0.921 119 S HN 1.383 nan 8.310 nan 0.000 0.527 120 V N 0.627 120.532 119.914 -0.016 0.000 2.967 120 V HA 0.712 4.832 4.120 0.000 0.000 0.364 120 V C 0.611 177.032 176.094 0.544 0.000 1.373 120 V CA 0.087 62.473 62.300 0.143 0.000 1.193 120 V CB -0.781 31.099 31.823 0.094 0.000 1.236 120 V HN 1.468 nan 8.190 nan 0.000 0.582 121 G N 1.036 110.113 108.800 0.462 0.000 2.710 121 G HA2 0.137 4.097 3.960 0.000 0.000 0.668 121 G HA3 0.137 4.097 3.960 0.000 0.000 0.668 121 G C -0.689 174.537 174.900 0.544 0.000 1.320 121 G CA 0.006 45.411 45.100 0.509 0.000 0.860 121 G HN 1.616 nan 8.290 nan 0.000 0.538 122 E N -0.657 119.844 120.200 0.502 0.000 2.390 122 E HA 0.624 4.974 4.350 0.000 0.000 0.280 122 E C -0.650 176.199 176.600 0.416 0.000 0.992 122 E CA -0.318 56.342 56.400 0.433 0.000 0.790 122 E CB 1.859 31.666 29.700 0.178 0.000 1.248 122 E HN 0.774 nan 8.360 nan 0.000 0.447 123 D N 1.206 121.835 120.400 0.382 0.000 2.570 123 D HA 0.319 4.959 4.640 0.000 0.000 0.266 123 D C 1.321 177.728 176.300 0.177 0.000 1.182 123 D CA -0.019 54.169 54.000 0.313 0.000 1.088 123 D CB -0.424 40.619 40.800 0.404 0.000 1.186 123 D HN 0.521 nan 8.370 nan 0.000 0.618 124 G N -1.242 107.650 108.800 0.154 0.000 2.432 124 G HA2 -0.227 3.733 3.960 0.000 0.000 0.219 124 G HA3 -0.227 3.733 3.960 0.000 0.000 0.219 124 G C 1.265 176.194 174.900 0.049 0.000 1.135 124 G CA 1.212 46.369 45.100 0.094 0.000 0.767 124 G HN 0.635 nan 8.290 nan 0.000 0.550 125 R N -1.591 118.932 120.500 0.039 0.000 2.544 125 R HA 0.325 4.665 4.340 0.000 0.000 0.303 125 R C -0.029 176.147 176.300 -0.207 0.000 0.939 125 R CA -0.394 55.660 56.100 -0.076 0.000 1.102 125 R CB 0.152 30.383 30.300 -0.114 0.000 1.440 125 R HN 0.362 nan 8.270 nan 0.000 0.532 126 H N 0.736 119.634 119.070 -0.286 0.000 2.630 126 H HA 0.590 5.146 4.556 0.000 0.000 0.343 126 H C -0.948 174.023 175.328 -0.595 0.000 1.232 126 H CA -0.572 55.113 56.048 -0.604 0.000 1.294 126 H CB 1.468 30.411 29.762 -1.365 0.000 1.746 126 H HN -0.144 nan 8.280 nan 0.000 0.593 127 K N 0.862 120.947 120.400 -0.524 0.000 2.550 127 K HA 0.189 4.509 4.320 0.000 0.000 0.252 127 K C -1.568 174.840 176.600 -0.321 0.000 0.943 127 K CA -0.673 55.462 56.287 -0.254 0.000 0.806 127 K CB 2.131 34.624 32.500 -0.012 0.000 1.289 127 K HN 0.434 nan 8.250 nan 0.000 0.435 128 W N 1.667 122.973 121.300 0.011 0.000 2.666 128 W HA 0.368 5.028 4.660 0.000 0.000 0.334 128 W C -0.192 176.174 176.519 -0.255 0.000 1.051 128 W CA -0.460 56.831 57.345 -0.089 0.000 1.224 128 W CB 1.855 31.171 29.460 -0.241 0.000 1.405 128 W HN 0.632 nan 8.180 nan 0.000 0.513 129 H N 0.084 119.160 119.070 0.010 0.000 2.894 129 H HA 0.236 4.792 4.556 0.000 0.000 0.367 129 H C -0.998 174.160 175.328 -0.284 0.000 1.144 129 H CA -0.693 55.273 56.048 -0.137 0.000 1.180 129 H CB 2.278 31.968 29.762 -0.120 0.000 1.758 129 H HN 0.209 nan 8.280 nan 0.000 0.541 130 E N 1.521 121.443 120.200 -0.463 0.000 2.216 130 E HA 0.481 4.831 4.350 0.000 0.000 0.279 130 E C -0.816 175.476 176.600 -0.513 0.000 0.997 130 E CA -0.744 55.329 56.400 -0.545 0.000 0.817 130 E CB 1.699 30.956 29.700 -0.739 0.000 1.096 130 E HN 0.189 nan 8.360 nan 0.000 0.393 131 V N 4.790 124.538 119.914 -0.276 0.000 2.513 131 V HA 0.382 4.502 4.120 0.000 0.000 0.299 131 V C -0.075 175.929 176.094 -0.150 0.000 1.035 131 V CA -0.700 61.485 62.300 -0.192 0.000 0.889 131 V CB 1.496 33.249 31.823 -0.118 0.000 0.988 131 V HN 0.582 nan 8.190 nan 0.000 0.440 132 I N 5.379 125.895 120.570 -0.090 0.000 2.336 132 I HA 0.464 4.634 4.170 0.000 0.000 0.292 132 I C -0.698 175.369 176.117 -0.082 0.000 0.991 132 I CA -0.237 61.041 61.300 -0.037 0.000 1.227 132 I CB 1.308 39.345 38.000 0.062 0.000 1.366 132 I HN 0.365 nan 8.210 nan 0.000 0.466 133 L N 6.949 128.090 121.223 -0.137 0.000 2.301 133 L HA 0.629 4.969 4.340 0.000 0.000 0.264 133 L C -0.648 176.124 176.870 -0.164 0.000 1.016 133 L CA -0.659 54.080 54.840 -0.168 0.000 0.821 133 L CB 1.856 43.755 42.059 -0.265 0.000 1.346 133 L HN 0.311 nan 8.230 nan 0.000 0.429 134 I N 0.454 120.928 120.570 -0.160 0.000 2.619 134 I HA 0.249 4.419 4.170 0.000 0.000 0.292 134 I C -1.000 175.037 176.117 -0.133 0.000 1.100 134 I CA -0.529 60.670 61.300 -0.169 0.000 1.043 134 I CB 1.861 39.727 38.000 -0.223 0.000 1.239 134 I HN 0.532 nan 8.210 nan 0.000 0.420 135 D N 8.292 128.627 120.400 -0.109 0.000 2.441 135 D HA 0.257 4.897 4.640 0.000 0.000 0.221 135 D C -1.586 174.688 176.300 -0.044 0.000 1.156 135 D CA -1.919 52.053 54.000 -0.047 0.000 0.896 135 D CB 1.506 42.306 40.800 -0.001 0.000 1.028 135 D HN 0.221 nan 8.370 nan 0.000 0.509 136 P HA -0.023 nan 4.420 nan 0.000 0.239 136 P C 0.068 177.349 177.300 -0.031 0.000 1.184 136 P CA 0.541 63.599 63.100 -0.071 0.000 0.760 136 P CB 0.642 32.300 31.700 -0.070 0.000 0.884 137 D N -2.571 117.827 120.400 -0.002 0.000 2.454 137 D HA -0.005 4.635 4.640 0.000 0.000 0.214 137 D C 0.540 176.834 176.300 -0.009 0.000 1.088 137 D CA 0.107 54.104 54.000 -0.004 0.000 0.855 137 D CB -0.060 40.740 40.800 -0.001 0.000 1.025 137 D HN 0.272 nan 8.370 nan 0.000 0.502 138 H N 3.007 122.048 119.070 -0.047 0.000 2.742 138 H HA 0.141 4.697 4.556 0.000 0.000 0.302 138 H C -2.164 173.134 175.328 -0.049 0.000 1.069 138 H CA -1.438 54.583 56.048 -0.044 0.000 1.446 138 H CB 1.181 30.913 29.762 -0.051 0.000 1.462 138 H HN -0.058 nan 8.280 nan 0.000 0.499 139 P HA 0.044 nan 4.420 nan 0.000 0.271 139 P C 0.340 177.765 177.300 0.209 0.000 1.244 139 P CA 1.298 64.409 63.100 0.019 0.000 0.793 139 P CB 1.081 32.745 31.700 -0.060 0.000 0.984 140 A N 0.124 123.005 122.820 0.102 0.000 3.558 140 A HA -0.217 4.103 4.320 0.000 0.000 0.227 140 A C 1.418 179.006 177.584 0.006 0.000 0.781 140 A CA 1.165 53.245 52.037 0.072 0.000 1.717 140 A CB -2.726 16.342 19.000 0.113 0.000 0.951 140 A HN 0.447 nan 8.150 nan 0.000 0.682 141 I N -0.962 119.617 120.570 0.016 0.000 3.300 141 I HA 0.032 4.202 4.170 0.000 0.000 0.279 141 I C 2.101 178.183 176.117 -0.058 0.000 1.172 141 I CA 0.951 62.216 61.300 -0.059 0.000 1.431 141 I CB -0.156 37.796 38.000 -0.081 0.000 1.240 141 I HN 0.303 nan 8.210 nan 0.000 0.453 142 K N 0.534 120.920 120.400 -0.024 0.000 2.209 142 K HA -0.047 4.273 4.320 0.000 0.000 0.204 142 K C 1.554 178.142 176.600 -0.020 0.000 1.048 142 K CA 1.228 57.497 56.287 -0.030 0.000 0.940 142 K CB -0.023 32.466 32.500 -0.018 0.000 0.729 142 K HN 0.141 nan 8.250 nan 0.000 0.451 143 S N 0.491 116.184 115.700 -0.011 0.000 2.557 143 S HA 0.009 4.479 4.470 0.000 0.000 0.223 143 S C -0.092 174.502 174.600 -0.010 0.000 0.969 143 S CA -0.287 57.909 58.200 -0.006 0.000 0.927 143 S CB 0.182 63.383 63.200 0.001 0.000 0.806 143 S HN 0.215 nan 8.310 nan 0.000 0.489 144 D N 2.099 122.484 120.400 -0.025 0.000 2.313 144 D HA 0.098 4.738 4.640 0.000 0.000 0.239 144 D C 0.022 176.316 176.300 -0.010 0.000 1.142 144 D CA -0.172 53.812 54.000 -0.027 0.000 0.847 144 D CB 0.811 41.578 40.800 -0.055 0.000 1.082 144 D HN -0.046 nan 8.370 nan 0.000 0.480 145 D N 2.669 123.075 120.400 0.011 0.000 2.384 145 D HA -0.112 4.528 4.640 0.000 0.000 0.222 145 D C 1.025 177.368 176.300 0.071 0.000 0.976 145 D CA 0.884 54.906 54.000 0.038 0.000 0.915 145 D CB 0.535 41.354 40.800 0.032 0.000 0.896 145 D HN 0.644 nan 8.370 nan 0.000 0.523 146 Q N -0.880 118.956 119.800 0.060 0.000 2.350 146 Q HA 0.217 4.557 4.340 0.000 0.000 0.225 146 Q C 1.732 177.835 176.000 0.172 0.000 0.878 146 Q CA 0.126 55.999 55.803 0.117 0.000 0.935 146 Q CB 1.100 29.879 28.738 0.069 0.000 1.099 146 Q HN 0.221 nan 8.270 nan 0.000 0.527 147 L N -0.091 121.123 121.223 -0.014 0.000 2.840 147 L HA 0.108 4.448 4.340 0.000 0.000 0.249 147 L C 2.117 178.684 176.870 -0.506 0.000 1.119 147 L CA 0.376 55.032 54.840 -0.307 0.000 0.930 147 L CB 0.267 42.164 42.059 -0.270 0.000 1.295 147 L HN 0.096 nan 8.230 nan 0.000 0.534 148 S N 1.107 116.688 115.700 -0.198 0.000 2.423 148 S HA -0.244 4.226 4.470 0.000 0.000 0.238 148 S C 1.815 176.326 174.600 -0.149 0.000 1.028 148 S CA 1.412 59.521 58.200 -0.151 0.000 1.000 148 S CB -0.879 62.304 63.200 -0.029 0.000 0.797 148 S HN 0.683 nan 8.310 nan 0.000 0.487 149 W N 1.040 122.322 121.300 -0.030 0.000 2.364 149 W HA 0.016 4.676 4.660 0.000 0.000 0.281 149 W C 1.723 178.208 176.519 -0.056 0.000 1.219 149 W CA 0.343 57.675 57.345 -0.022 0.000 1.220 149 W CB -0.846 28.598 29.460 -0.028 0.000 1.127 149 W HN 0.355 nan 8.180 nan 0.000 0.556 150 I N 1.534 121.514 120.570 -0.982 0.000 3.291 150 I HA -0.153 4.017 4.170 0.000 0.000 0.279 150 I C 1.911 177.822 176.117 -0.344 0.000 1.294 150 I CA 0.702 61.415 61.300 -0.978 0.000 1.428 150 I CB -0.003 37.109 38.000 -1.481 0.000 1.070 150 I HN -0.169 nan 8.210 nan 0.000 0.478 151 S N 0.564 116.137 115.700 -0.211 0.000 2.470 151 S HA 0.116 4.586 4.470 0.000 0.000 0.225 151 S C 0.724 175.334 174.600 0.018 0.000 1.006 151 S CA -0.110 58.039 58.200 -0.085 0.000 0.934 151 S CB -0.060 63.096 63.200 -0.074 0.000 0.778 151 S HN 0.305 nan 8.310 nan 0.000 0.517 152 R N 1.711 122.265 120.500 0.089 0.000 2.697 152 R HA 0.043 4.383 4.340 0.000 0.000 0.265 152 R C 1.246 177.625 176.300 0.132 0.000 1.009 152 R CA 0.290 56.471 56.100 0.136 0.000 1.099 152 R CB -0.555 29.878 30.300 0.222 0.000 0.965 152 R HN 0.103 nan 8.270 nan 0.000 0.428 153 T N 2.472 117.078 114.554 0.087 0.000 2.833 153 T HA -0.109 4.241 4.350 0.000 0.000 0.269 153 T C 1.588 176.328 174.700 0.067 0.000 1.054 153 T CA 1.280 63.421 62.100 0.067 0.000 1.135 153 T CB -0.017 68.877 68.868 0.043 0.000 0.869 153 T HN 0.456 nan 8.240 nan 0.000 0.466 154 R N 0.309 120.840 120.500 0.051 0.000 2.377 154 R HA -0.030 4.310 4.340 0.000 0.000 0.207 154 R C 1.427 177.669 176.300 -0.097 0.000 1.075 154 R CA 0.694 56.779 56.100 -0.024 0.000 1.035 154 R CB -0.109 30.154 30.300 -0.062 0.000 0.857 154 R HN 0.454 nan 8.270 nan 0.000 0.475 155 H N -0.031 119.092 119.070 0.088 0.000 2.594 155 H HA 0.189 4.745 4.556 0.000 0.000 0.279 155 H C -0.026 175.352 175.328 0.082 0.000 1.042 155 H CA -0.143 55.968 56.048 0.105 0.000 1.177 155 H CB 0.417 30.265 29.762 0.143 0.000 1.524 155 H HN -0.007 nan 8.280 nan 0.000 0.537 156 R N 1.090 121.680 120.500 0.149 0.000 2.502 156 R HA -0.002 4.338 4.340 0.000 0.000 0.292 156 R C 0.444 176.839 176.300 0.157 0.000 0.998 156 R CA 0.024 56.202 56.100 0.129 0.000 1.056 156 R CB 0.345 30.699 30.300 0.090 0.000 0.939 156 R HN 0.242 nan 8.270 nan 0.000 0.411 157 L N 2.735 124.075 121.223 0.195 0.000 3.601 157 L HA -0.329 4.011 4.340 0.000 0.000 0.469 157 L C 1.419 178.411 176.870 0.203 0.000 1.294 157 L CA 0.405 55.423 54.840 0.296 0.000 0.829 157 L CB -1.301 41.020 42.059 0.437 0.000 1.628 157 L HN 0.772 nan 8.230 nan 0.000 0.868 158 R N -0.316 120.268 120.500 0.140 0.000 2.094 158 R HA -0.215 4.125 4.340 0.000 0.000 0.239 158 R C 2.124 178.431 176.300 0.012 0.000 1.137 158 R CA 2.085 58.265 56.100 0.134 0.000 0.943 158 R CB -0.841 29.587 30.300 0.213 0.000 0.850 158 R HN 0.749 nan 8.270 nan 0.000 0.433 159 T N 0.254 114.717 114.554 -0.153 0.000 2.652 159 T HA -0.171 4.179 4.350 0.000 0.000 0.267 159 T C 1.817 176.365 174.700 -0.253 0.000 1.039 159 T CA 1.486 63.415 62.100 -0.286 0.000 1.153 159 T CB -0.756 67.784 68.868 -0.546 0.000 0.863 159 T HN 0.210 nan 8.240 nan 0.000 0.428 160 F N 1.857 121.826 119.950 0.032 0.000 2.449 160 F HA 0.099 4.626 4.527 0.000 0.000 0.299 160 F C 2.611 178.422 175.800 0.019 0.000 1.092 160 F CA 0.515 58.527 58.000 0.021 0.000 1.446 160 F CB -0.406 38.606 39.000 0.020 0.000 1.084 160 F HN 0.044 nan 8.300 nan 0.000 0.567 161 R N -0.294 120.291 120.500 0.143 0.000 2.472 161 R HA 0.241 4.581 4.340 0.000 0.000 0.279 161 R C 1.381 177.712 176.300 0.052 0.000 0.953 161 R CA 0.493 56.650 56.100 0.095 0.000 1.088 161 R CB 0.521 30.873 30.300 0.086 0.000 1.197 161 R HN 0.258 nan 8.270 nan 0.000 0.536 162 G N 1.499 110.317 108.800 0.031 0.000 2.153 162 G HA2 -0.267 3.693 3.960 0.000 0.000 0.252 162 G HA3 -0.267 3.693 3.960 0.000 0.000 0.252 162 G C 0.598 175.511 174.900 0.021 0.000 0.994 162 G CA 0.065 45.174 45.100 0.014 0.000 0.698 162 G HN 0.297 nan 8.290 nan 0.000 0.521 163 L N 0.326 121.573 121.223 0.040 0.000 2.610 163 L HA 0.137 4.477 4.340 0.000 0.000 0.232 163 L C 1.798 178.712 176.870 0.074 0.000 1.149 163 L CA 0.526 55.406 54.840 0.067 0.000 0.872 163 L CB -0.332 41.798 42.059 0.120 0.000 0.992 163 L HN 0.276 nan 8.230 nan 0.000 0.447 164 T N -0.593 113.983 114.554 0.038 0.000 2.788 164 T HA 0.081 4.431 4.350 0.000 0.000 0.287 164 T C 1.460 176.172 174.700 0.019 0.000 1.007 164 T CA 0.321 62.438 62.100 0.028 0.000 1.005 164 T CB 1.432 70.290 68.868 -0.016 0.000 1.012 164 T HN 0.374 nan 8.240 nan 0.000 0.530 165 S N 2.013 117.726 115.700 0.022 0.000 2.444 165 S HA -0.222 4.248 4.470 0.000 0.000 0.225 165 S C 2.328 176.934 174.600 0.010 0.000 1.042 165 S CA 1.289 59.500 58.200 0.019 0.000 1.132 165 S CB -1.229 61.989 63.200 0.029 0.000 1.099 165 S HN 0.829 nan 8.310 nan 0.000 0.417 166 A N 1.966 124.788 122.820 0.004 0.000 2.070 166 A HA 0.210 4.530 4.320 0.000 0.000 0.220 166 A C 2.307 179.886 177.584 -0.009 0.000 1.159 166 A CA 1.611 53.647 52.037 -0.002 0.000 0.656 166 A CB -1.753 17.236 19.000 -0.019 0.000 0.800 166 A HN 0.721 nan 8.150 nan 0.000 0.453 167 G N -0.174 108.619 108.800 -0.011 0.000 2.480 167 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 167 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 167 G C 1.762 176.662 174.900 -0.000 0.000 1.200 167 G CA 1.005 46.099 45.100 -0.009 0.000 0.782 167 G HN 0.554 nan 8.290 nan 0.000 0.554 168 R N -0.051 120.451 120.500 0.004 0.000 2.081 168 R HA 0.049 4.389 4.340 0.000 0.000 0.235 168 R C 2.900 179.201 176.300 0.003 0.000 1.131 168 R CA 1.134 57.236 56.100 0.003 0.000 0.960 168 R CB -0.224 30.077 30.300 0.002 0.000 0.856 168 R HN 0.286 nan 8.270 nan 0.000 0.436 169 R N -0.133 120.369 120.500 0.004 0.000 2.070 169 R HA -0.168 4.172 4.340 0.000 0.000 0.233 169 R C 2.574 178.878 176.300 0.007 0.000 1.137 169 R CA 1.615 57.719 56.100 0.007 0.000 0.945 169 R CB -0.953 29.354 30.300 0.012 0.000 0.845 169 R HN 0.336 nan 8.270 nan 0.000 0.430 170 C N 1.223 120.526 119.300 0.005 0.000 2.409 170 C HA -0.042 4.418 4.460 0.000 0.000 0.284 170 C C 2.256 177.249 174.990 0.004 0.000 1.354 170 C CA 0.647 59.668 59.018 0.004 0.000 1.787 170 C CB -0.926 26.813 27.740 -0.002 0.000 1.900 170 C HN 0.329 nan 8.230 nan 0.000 0.520 171 R N -0.071 120.431 120.500 0.004 0.000 2.313 171 R HA 0.161 4.501 4.340 0.000 0.000 0.199 171 R C 1.670 177.973 176.300 0.004 0.000 0.958 171 R CA 0.768 56.871 56.100 0.004 0.000 1.047 171 R CB -0.240 30.063 30.300 0.005 0.000 0.955 171 R HN 0.697 nan 8.270 nan 0.000 0.481 172 G N 0.989 109.792 108.800 0.004 0.000 2.137 172 G HA2 -0.240 3.720 3.960 0.000 0.000 0.237 172 G HA3 -0.240 3.720 3.960 0.000 0.000 0.237 172 G C 0.432 175.333 174.900 0.002 0.000 1.002 172 G CA -0.160 44.943 45.100 0.004 0.000 0.702 172 G HN 0.293 nan 8.290 nan 0.000 0.515 173 L N -0.643 120.581 121.223 0.001 0.000 2.611 173 L HA 0.259 4.599 4.340 0.000 0.000 0.229 173 L C 2.742 179.611 176.870 -0.002 0.000 1.137 173 L CA -0.030 54.809 54.840 -0.001 0.000 0.901 173 L CB -0.188 41.869 42.059 -0.003 0.000 1.098 173 L HN 0.226 nan 8.230 nan 0.000 0.456 174 R N 0.698 121.198 120.500 0.000 0.000 2.097 174 R HA -0.080 4.261 4.340 0.000 0.000 0.236 174 R C 1.243 177.542 176.300 -0.001 0.000 1.135 174 R CA 1.181 57.281 56.100 0.000 0.000 0.934 174 R CB -0.611 29.691 30.300 0.004 0.000 0.846 174 R HN 0.366 nan 8.270 nan 0.000 0.431 175 G N 0.079 108.879 108.800 -0.000 0.000 2.406 175 G HA2 -0.017 3.943 3.960 0.000 0.000 0.251 175 G HA3 -0.017 3.943 3.960 0.000 0.000 0.251 175 G C 0.067 174.966 174.900 -0.003 0.000 1.271 175 G CA -0.368 44.731 45.100 -0.001 0.000 0.859 175 G HN 0.348 nan 8.290 nan 0.000 0.540 176 Q N 1.322 121.119 119.800 -0.004 0.000 2.402 176 Q HA 0.131 4.471 4.340 0.000 0.000 0.206 176 Q C 1.677 177.675 176.000 -0.004 0.000 0.919 176 Q CA 0.489 56.289 55.803 -0.005 0.000 0.923 176 Q CB 0.764 29.498 28.738 -0.006 0.000 1.048 176 Q HN 0.648 nan 8.270 nan 0.000 0.515 177 G N 0.833 109.632 108.800 -0.002 0.000 3.392 177 G HA2 0.113 4.073 3.960 0.000 0.000 0.188 177 G HA3 0.113 4.073 3.960 0.000 0.000 0.188 177 G C -0.597 174.303 174.900 -0.001 0.000 1.485 177 G CA -0.525 44.574 45.100 -0.002 0.000 0.943 177 G HN -0.029 nan 8.290 nan 0.000 0.627 178 K N 0.559 120.959 120.400 -0.000 0.000 2.524 178 K HA 0.300 4.620 4.320 0.000 0.000 0.279 178 K C 1.108 177.709 176.600 0.001 0.000 0.993 178 K CA 1.240 57.527 56.287 0.000 0.000 1.030 178 K CB 0.054 32.555 32.500 0.001 0.000 0.891 178 K HN 1.089 nan 8.250 nan 0.000 0.488 179 G N 1.785 110.585 108.800 0.001 0.000 2.279 179 G HA2 -0.301 3.659 3.960 0.000 0.000 0.223 179 G HA3 -0.301 3.659 3.960 0.000 0.000 0.223 179 G C 0.440 175.340 174.900 0.001 0.000 1.015 179 G CA 0.421 45.522 45.100 0.002 0.000 0.621 179 G HN 0.773 nan 8.290 nan 0.000 0.506 180 S N 0.511 116.211 115.700 0.000 0.000 2.622 180 S HA 0.439 4.909 4.470 0.000 0.000 0.236 180 S C 1.293 175.893 174.600 -0.000 0.000 0.956 180 S CA 0.900 59.100 58.200 0.000 0.000 0.971 180 S CB 0.670 63.869 63.200 -0.001 0.000 0.782 180 S HN 0.401 nan 8.310 nan 0.000 0.468 181 E N 2.797 122.997 120.200 -0.000 0.000 2.070 181 E HA -0.093 4.257 4.350 0.000 0.000 0.197 181 E C 1.585 178.185 176.600 -0.000 0.000 1.004 181 E CA 1.271 57.670 56.400 -0.000 0.000 0.805 181 E CB -0.057 29.643 29.700 -0.000 0.000 0.744 181 E HN 0.474 nan 8.360 nan 0.000 0.451 182 K N 0.082 120.482 120.400 0.000 0.000 2.404 182 K HA 0.147 4.467 4.320 0.000 0.000 0.194 182 K C 1.444 178.045 176.600 0.001 0.000 1.023 182 K CA 0.150 56.438 56.287 0.001 0.000 1.094 182 K CB 0.818 33.318 32.500 0.001 0.000 0.841 182 K HN 0.049 nan 8.250 nan 0.000 0.523 183 V N 0.579 120.493 119.914 0.001 0.000 2.490 183 V HA 0.033 4.153 4.120 0.000 0.000 0.238 183 V C 1.174 177.268 176.094 -0.000 0.000 1.056 183 V CA 0.483 62.783 62.300 0.001 0.000 1.075 183 V CB 0.033 31.857 31.823 0.001 0.000 0.746 183 V HN 0.198 nan 8.190 nan 0.000 0.479 184 R N 1.529 122.028 120.500 -0.002 0.000 2.500 184 R HA 0.227 4.567 4.340 0.000 0.000 0.275 184 R C -1.701 174.598 176.300 -0.003 0.000 1.051 184 R CA -1.372 54.726 56.100 -0.003 0.000 1.088 184 R CB 1.320 31.617 30.300 -0.004 0.000 1.063 184 R HN 0.132 nan 8.270 nan 0.000 0.511 185 P HA 0.017 nan 4.420 nan 0.000 0.240 185 P C -0.760 176.539 177.300 -0.003 0.000 1.190 185 P CA 0.507 63.604 63.100 -0.004 0.000 0.781 185 P CB 0.507 32.203 31.700 -0.005 0.000 0.931 186 S N -2.009 113.690 115.700 -0.001 0.000 2.547 186 S HA 0.333 4.803 4.470 0.000 0.000 0.270 186 S C 0.562 175.163 174.600 0.002 0.000 1.150 186 S CA -0.836 57.365 58.200 0.001 0.000 0.850 186 S CB 0.706 63.907 63.200 0.001 0.000 1.118 186 S HN -0.154 nan 8.310 nan 0.000 0.461 187 L N 1.394 122.620 121.223 0.004 0.000 1.994 187 L HA 0.004 4.344 4.340 0.000 0.000 0.208 187 L C 3.021 179.893 176.870 0.004 0.000 1.071 187 L CA 1.636 56.478 54.840 0.004 0.000 0.745 187 L CB -0.476 41.587 42.059 0.006 0.000 0.892 187 L HN 0.877 nan 8.230 nan 0.000 0.431 188 R N -0.149 120.354 120.500 0.005 0.000 2.096 188 R HA -0.211 4.129 4.340 0.000 0.000 0.240 188 R C 2.288 178.589 176.300 0.003 0.000 1.139 188 R CA 1.933 58.035 56.100 0.004 0.000 0.952 188 R CB -0.465 29.839 30.300 0.006 0.000 0.854 188 R HN 0.234 nan 8.270 nan 0.000 0.436 189 V N 1.623 121.539 119.914 0.002 0.000 2.720 189 V HA -0.146 3.974 4.120 0.000 0.000 0.256 189 V C 0.783 176.878 176.094 0.000 0.000 1.082 189 V CA 1.721 64.022 62.300 0.001 0.000 1.101 189 V CB -0.367 31.456 31.823 -0.000 0.000 0.693 189 V HN 0.402 nan 8.190 nan 0.000 0.479 190 N N 0.160 118.860 118.700 0.001 0.000 2.295 190 N HA 0.175 4.915 4.740 0.000 0.000 0.221 190 N C 1.324 176.834 175.510 0.001 0.000 1.129 190 N CA 0.845 53.895 53.050 0.000 0.000 0.836 190 N CB 0.622 39.109 38.487 0.001 0.000 1.040 190 N HN 0.629 nan 8.380 nan 0.000 0.494 191 G N 1.105 109.905 108.800 0.001 0.000 2.189 191 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 191 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 191 G C 0.428 175.328 174.900 0.001 0.000 0.975 191 G CA 0.413 45.514 45.100 0.001 0.000 0.644 191 G HN 0.852 nan 8.290 nan 0.000 0.537 192 A N -1.604 121.217 122.820 0.002 0.000 2.734 192 A HA -0.065 4.255 4.320 0.000 0.000 0.294 192 A C 0.904 178.490 177.584 0.003 0.000 1.455 192 A CA 2.166 54.205 52.037 0.003 0.000 0.730 192 A CB -1.770 17.232 19.000 0.004 0.000 1.077 192 A HN 1.232 nan 8.150 nan 0.000 0.448 193 K N -0.848 119.553 120.400 0.002 0.000 2.478 193 K HA 0.536 4.856 4.320 0.000 0.000 0.205 193 K C 0.554 177.155 176.600 0.002 0.000 1.033 193 K CA 0.665 56.953 56.287 0.002 0.000 1.091 193 K CB 0.955 33.456 32.500 0.001 0.000 0.844 193 K HN 1.085 nan 8.250 nan 0.000 0.507 194 A N 0.000 122.822 122.820 0.003 0.000 2.254 194 A HA 0.000 4.320 4.320 0.000 0.000 0.244 194 A CA 0.000 52.039 52.037 0.004 0.000 0.836 194 A CB 0.000 19.002 19.000 0.003 0.000 0.831 194 A HN 0.000 nan 8.150 nan 0.000 0.486