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 2anc_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQGTLYIVSA PSGAGKSSLI QALLKTQPLY DTQVSVSHTT RQPRPGEVHG DATA SEQUENCE EHYFFVNHDE FKEMISRDAF LEHAEVFGNY YGTSREAIEQ VLATGVDVFL DATA SEQUENCE DIDWQGAQQI RQKMPHARSI FILPPSKIEL DRRLRGRGQD SEEVIAKRMA DATA SEQUENCE QAVAEMSHYA EYDYLIVNDD FDTALTDLKT IIRAERLRMS RQKQRHDALI DATA SEQUENCE SKLLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.557 177.584 -0.046 0.000 1.274 2 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 2 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 3 Q N 1.612 121.356 119.800 -0.093 0.000 2.331 3 Q HA 0.531 4.871 4.340 0.000 0.000 0.257 3 Q C 0.163 176.090 176.000 -0.120 0.000 0.957 3 Q CA 0.401 56.114 55.803 -0.149 0.000 0.923 3 Q CB 0.952 29.473 28.738 -0.362 0.000 1.212 3 Q HN 0.627 nan 8.270 nan 0.000 0.443 4 G N 1.949 110.714 108.800 -0.058 0.000 2.537 4 G HA2 0.388 4.348 3.960 0.000 0.000 0.273 4 G HA3 0.388 4.348 3.960 0.000 0.000 0.273 4 G C -0.475 174.397 174.900 -0.048 0.000 1.189 4 G CA -0.197 44.888 45.100 -0.024 0.000 0.881 4 G HN 0.493 nan 8.290 nan 0.000 0.535 5 T N 0.640 115.163 114.554 -0.053 0.000 2.837 5 T HA 0.331 4.681 4.350 0.000 0.000 0.285 5 T C -0.295 174.267 174.700 -0.230 0.000 0.984 5 T CA -0.245 61.749 62.100 -0.177 0.000 1.049 5 T CB 1.467 70.127 68.868 -0.345 0.000 0.947 5 T HN 0.324 nan 8.240 nan 0.000 0.472 6 L N 4.482 125.559 121.223 -0.243 0.000 2.260 6 L HA 0.418 4.758 4.340 0.000 0.000 0.289 6 L C -1.426 175.228 176.870 -0.360 0.000 1.057 6 L CA -0.536 54.182 54.840 -0.202 0.000 0.811 6 L CB -0.197 41.806 42.059 -0.094 0.000 1.184 6 L HN 0.574 nan 8.230 nan 0.000 0.429 7 Y N 5.962 126.090 120.300 -0.287 0.000 2.385 7 Y HA 0.432 4.982 4.550 0.000 0.000 0.341 7 Y C 0.207 175.998 175.900 -0.181 0.000 0.965 7 Y CA -0.367 57.525 58.100 -0.346 0.000 1.180 7 Y CB 0.797 38.730 38.460 -0.878 0.000 1.139 7 Y HN 0.441 nan 8.280 nan 0.000 0.502 8 I N 4.976 125.604 120.570 0.096 0.000 2.337 8 I HA 0.238 4.408 4.170 0.000 0.000 0.291 8 I C -0.690 175.581 176.117 0.256 0.000 1.046 8 I CA -0.524 60.872 61.300 0.160 0.000 1.324 8 I CB 0.492 38.584 38.000 0.153 0.000 1.409 8 I HN 0.233 nan 8.210 nan 0.000 0.494 9 V N 5.622 125.671 119.914 0.225 0.000 2.409 9 V HA 0.442 4.562 4.120 0.000 0.000 0.291 9 V C -0.050 176.113 176.094 0.115 0.000 1.020 9 V CA -0.332 62.083 62.300 0.190 0.000 0.848 9 V CB 1.540 33.480 31.823 0.196 0.000 0.990 9 V HN 0.744 nan 8.190 nan 0.000 0.430 10 S N 2.539 118.238 115.700 -0.002 0.000 2.599 10 S HA 0.996 5.466 4.470 0.000 0.000 0.294 10 S C -0.312 173.867 174.600 -0.701 0.000 1.094 10 S CA -0.293 57.814 58.200 -0.155 0.000 0.931 10 S CB 2.148 65.428 63.200 0.133 0.000 1.093 10 S HN 1.311 nan 8.310 nan 0.000 0.488 11 A N 2.095 124.544 122.820 -0.619 0.000 2.583 11 A HA 0.762 5.082 4.320 0.000 0.000 0.292 11 A C -3.265 174.155 177.584 -0.273 0.000 1.045 11 A CA -1.175 50.397 52.037 -0.775 0.000 0.672 11 A CB 0.588 19.295 19.000 -0.489 0.000 1.283 11 A HN 0.502 nan 8.150 nan 0.000 0.419 12 P HA 0.306 nan 4.420 nan 0.000 0.276 12 P C 0.199 177.490 177.300 -0.016 0.000 1.252 12 P CA -0.091 63.018 63.100 0.015 0.000 0.802 12 P CB 1.021 32.763 31.700 0.070 0.000 1.035 13 S N -0.281 115.427 115.700 0.013 0.000 2.525 13 S HA 0.358 4.828 4.470 0.000 0.000 0.285 13 S C 1.271 175.871 174.600 0.001 0.000 1.283 13 S CA 1.110 59.311 58.200 0.003 0.000 1.072 13 S CB -1.514 61.693 63.200 0.011 0.000 0.867 13 S HN 0.881 nan 8.310 nan 0.000 0.492 14 G N 2.967 111.764 108.800 -0.005 0.000 2.192 14 G HA2 -0.123 3.837 3.960 0.000 0.000 0.193 14 G HA3 -0.123 3.837 3.960 0.000 0.000 0.193 14 G C 0.657 175.555 174.900 -0.003 0.000 0.999 14 G CA 0.063 45.163 45.100 -0.000 0.000 0.659 14 G HN 1.289 nan 8.290 nan 0.000 0.503 15 A N 0.156 122.963 122.820 -0.022 0.000 2.147 15 A HA 0.591 4.911 4.320 0.000 0.000 0.211 15 A C 2.391 179.966 177.584 -0.014 0.000 1.160 15 A CA 1.870 53.886 52.037 -0.035 0.000 0.781 15 A CB -0.314 18.628 19.000 -0.096 0.000 0.842 15 A HN 2.358 nan 8.150 nan 0.000 0.475 16 G N 0.299 109.102 108.800 0.006 0.000 2.149 16 G HA2 -0.329 3.631 3.960 0.000 0.000 0.235 16 G HA3 -0.329 3.631 3.960 0.000 0.000 0.235 16 G C 0.842 175.755 174.900 0.022 0.000 1.018 16 G CA 0.982 46.116 45.100 0.057 0.000 0.728 16 G HN 0.681 nan 8.290 nan 0.000 0.508 17 K N 0.730 121.110 120.400 -0.034 0.000 2.044 17 K HA -0.201 4.119 4.320 0.000 0.000 0.210 17 K C 2.747 179.329 176.600 -0.030 0.000 1.049 17 K CA 2.592 58.844 56.287 -0.058 0.000 0.927 17 K CB -0.321 32.127 32.500 -0.087 0.000 0.713 17 K HN 0.685 nan 8.250 nan 0.000 0.443 18 S N 0.011 115.703 115.700 -0.013 0.000 2.371 18 S HA -0.062 4.408 4.470 0.000 0.000 0.224 18 S C 2.063 176.665 174.600 0.002 0.000 1.029 18 S CA 1.212 59.406 58.200 -0.010 0.000 0.978 18 S CB -0.218 62.976 63.200 -0.010 0.000 0.833 18 S HN 0.308 nan 8.310 nan 0.000 0.466 19 S N 2.260 117.989 115.700 0.049 0.000 2.399 19 S HA 0.073 4.543 4.470 0.000 0.000 0.231 19 S C 1.751 176.456 174.600 0.175 0.000 1.022 19 S CA 0.979 59.250 58.200 0.117 0.000 0.983 19 S CB -0.513 62.798 63.200 0.185 0.000 0.803 19 S HN 0.324 nan 8.310 nan 0.000 0.480 20 L N 0.987 122.254 121.223 0.074 0.000 2.023 20 L HA 0.035 4.375 4.340 0.000 0.000 0.205 20 L C 2.145 178.923 176.870 -0.154 0.000 1.073 20 L CA 1.166 55.948 54.840 -0.096 0.000 0.745 20 L CB -0.355 41.586 42.059 -0.196 0.000 0.900 20 L HN 0.268 nan 8.230 nan 0.000 0.435 21 I N -1.215 119.259 120.570 -0.161 0.000 2.286 21 I HA -0.285 3.885 4.170 0.000 0.000 0.248 21 I C 2.556 178.530 176.117 -0.239 0.000 1.115 21 I CA 0.866 61.998 61.300 -0.280 0.000 1.392 21 I CB -0.372 37.519 38.000 -0.182 0.000 1.065 21 I HN 0.375 nan 8.210 nan 0.000 0.418 22 Q N 0.776 120.504 119.800 -0.120 0.000 2.020 22 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 22 Q C 2.520 178.472 176.000 -0.080 0.000 0.982 22 Q CA 2.017 57.767 55.803 -0.087 0.000 0.838 22 Q CB -0.360 28.354 28.738 -0.039 0.000 0.899 22 Q HN 0.567 nan 8.270 nan 0.000 0.423 23 A N 0.870 123.674 122.820 -0.027 0.000 1.908 23 A HA -0.189 4.131 4.320 0.000 0.000 0.218 23 A C 2.116 179.650 177.584 -0.082 0.000 1.181 23 A CA 1.451 53.489 52.037 0.001 0.000 0.627 23 A CB -0.725 18.360 19.000 0.143 0.000 0.818 23 A HN 0.363 nan 8.150 nan 0.000 0.445 24 L N -0.486 120.635 121.223 -0.169 0.000 2.131 24 L HA -0.059 4.281 4.340 0.000 0.000 0.210 24 L C 2.047 178.786 176.870 -0.219 0.000 1.092 24 L CA 1.577 56.274 54.840 -0.238 0.000 0.759 24 L CB -0.331 41.483 42.059 -0.407 0.000 0.903 24 L HN 0.393 nan 8.230 nan 0.000 0.435 25 L N -1.059 120.037 121.223 -0.212 0.000 2.478 25 L HA -0.092 4.248 4.340 0.000 0.000 0.223 25 L C 2.112 178.910 176.870 -0.121 0.000 1.140 25 L CA 0.605 55.343 54.840 -0.171 0.000 0.842 25 L CB -0.309 41.653 42.059 -0.161 0.000 0.953 25 L HN 0.273 nan 8.230 nan 0.000 0.452 26 K N -0.636 119.704 120.400 -0.100 0.000 2.361 26 K HA 0.008 4.328 4.320 0.000 0.000 0.196 26 K C 1.105 177.663 176.600 -0.070 0.000 1.039 26 K CA 1.048 57.291 56.287 -0.073 0.000 1.001 26 K CB 0.226 32.695 32.500 -0.052 0.000 0.795 26 K HN 0.268 nan 8.250 nan 0.000 0.495 27 T N -1.777 112.728 114.554 -0.081 0.000 3.331 27 T HA 0.258 4.609 4.350 0.000 0.000 0.282 27 T C -0.293 174.352 174.700 -0.090 0.000 1.010 27 T CA -0.583 61.473 62.100 -0.073 0.000 0.928 27 T CB 0.228 69.059 68.868 -0.061 0.000 1.154 27 T HN -0.102 nan 8.240 nan 0.000 0.516 28 Q N 1.920 121.652 119.800 -0.113 0.000 2.313 28 Q HA 0.394 4.734 4.340 0.000 0.000 0.255 28 Q C -2.917 172.969 176.000 -0.190 0.000 0.944 28 Q CA -1.628 54.092 55.803 -0.139 0.000 0.881 28 Q CB 2.721 31.383 28.738 -0.127 0.000 1.375 28 Q HN 0.175 nan 8.270 nan 0.000 0.422 29 P HA 0.019 nan 4.420 nan 0.000 0.269 29 P C 0.451 177.485 177.300 -0.443 0.000 1.215 29 P CA 0.012 62.825 63.100 -0.477 0.000 0.780 29 P CB 0.930 32.035 31.700 -0.993 0.000 0.898 30 L N 1.353 122.392 121.223 -0.307 0.000 2.187 30 L HA -0.213 4.127 4.340 0.000 0.000 0.213 30 L C 2.177 179.005 176.870 -0.070 0.000 1.100 30 L CA 1.638 56.400 54.840 -0.131 0.000 0.765 30 L CB -1.084 40.956 42.059 -0.032 0.000 0.904 30 L HN 0.504 nan 8.230 nan 0.000 0.437 31 Y N -2.943 117.365 120.300 0.013 0.000 2.529 31 Y HA 0.136 4.686 4.550 0.000 0.000 0.290 31 Y C 1.375 177.287 175.900 0.019 0.000 1.177 31 Y CA -0.252 57.856 58.100 0.014 0.000 1.305 31 Y CB -0.634 37.830 38.460 0.008 0.000 1.047 31 Y HN 0.051 nan 8.280 nan 0.000 0.522 32 D N -0.222 120.134 120.400 -0.073 0.000 2.716 32 D HA 0.159 4.799 4.640 0.000 0.000 0.273 32 D C -0.061 176.258 176.300 0.032 0.000 1.024 32 D CA 1.124 55.125 54.000 0.002 0.000 0.944 32 D CB 0.543 41.298 40.800 -0.075 0.000 1.186 32 D HN 0.183 nan 8.370 nan 0.000 0.485 33 T N 0.398 114.950 114.554 -0.004 0.000 2.956 33 T HA 0.595 4.946 4.350 0.000 0.000 0.312 33 T C -0.787 173.939 174.700 0.044 0.000 1.151 33 T CA -0.710 61.432 62.100 0.069 0.000 1.024 33 T CB 2.944 71.852 68.868 0.066 0.000 1.140 33 T HN -0.204 nan 8.240 nan 0.000 0.473 34 Q N 0.681 120.548 119.800 0.112 0.000 2.501 34 Q HA 0.721 5.061 4.340 0.000 0.000 0.288 34 Q C -1.254 174.817 176.000 0.118 0.000 1.051 34 Q CA -0.911 54.934 55.803 0.070 0.000 0.788 34 Q CB 3.064 31.832 28.738 0.051 0.000 1.469 34 Q HN 0.431 nan 8.270 nan 0.000 0.416 35 V N 0.718 120.660 119.914 0.047 0.000 2.837 35 V HA 0.307 4.427 4.120 0.000 0.000 0.310 35 V C 0.014 176.130 176.094 0.037 0.000 1.059 35 V CA -0.078 62.255 62.300 0.055 0.000 1.004 35 V CB 1.940 33.750 31.823 -0.021 0.000 1.045 35 V HN 0.833 nan 8.190 nan 0.000 0.465 36 S N 2.344 118.073 115.700 0.049 0.000 2.568 36 S HA 0.140 4.610 4.470 0.000 0.000 0.282 36 S C 0.805 175.393 174.600 -0.019 0.000 1.338 36 S CA -0.286 57.932 58.200 0.029 0.000 1.045 36 S CB 1.212 64.442 63.200 0.051 0.000 0.873 36 S HN 0.454 nan 8.310 nan 0.000 0.516 37 V N 3.547 123.452 119.914 -0.016 0.000 2.284 37 V HA 0.170 4.290 4.120 0.000 0.000 0.236 37 V C 0.987 177.054 176.094 -0.045 0.000 1.044 37 V CA 1.243 63.528 62.300 -0.024 0.000 1.019 37 V CB -1.031 30.828 31.823 0.061 0.000 0.657 37 V HN 1.129 nan 8.190 nan 0.000 0.465 38 S N -1.097 114.624 115.700 0.036 0.000 2.910 38 S HA -0.155 4.315 4.470 0.000 0.000 0.857 38 S C -0.554 174.210 174.600 0.275 0.000 0.917 38 S CA -0.352 57.962 58.200 0.191 0.000 1.426 38 S CB -0.825 62.503 63.200 0.212 0.000 1.021 38 S HN 0.708 nan 8.310 nan 0.000 0.237 39 H N 2.278 121.581 119.070 0.389 0.000 2.610 39 H HA 0.641 5.197 4.556 0.000 0.000 0.336 39 H C 0.703 176.406 175.328 0.624 0.000 1.087 39 H CA 1.138 57.461 56.048 0.458 0.000 1.405 39 H CB 1.656 31.649 29.762 0.384 0.000 1.460 39 H HN 0.584 nan 8.280 nan 0.000 0.538 40 T N 0.170 115.086 114.554 0.604 0.000 2.816 40 T HA 0.224 4.574 4.350 0.000 0.000 0.299 40 T C 0.843 175.638 174.700 0.157 0.000 1.230 40 T CA -0.095 62.152 62.100 0.245 0.000 1.007 40 T CB 1.015 69.788 68.868 -0.157 0.000 1.289 40 T HN 0.759 nan 8.240 nan 0.000 0.508 41 T N -0.660 113.754 114.554 -0.233 0.000 2.990 41 T HA 0.250 4.600 4.350 0.000 0.000 0.250 41 T C 0.955 175.514 174.700 -0.236 0.000 1.041 41 T CA -0.263 61.651 62.100 -0.310 0.000 1.010 41 T CB -0.065 68.382 68.868 -0.702 0.000 1.003 41 T HN 0.748 nan 8.240 nan 0.000 0.499 42 R N 1.087 121.484 120.500 -0.171 0.000 2.783 42 R HA 0.370 4.710 4.340 0.000 0.000 0.276 42 R C -0.349 175.956 176.300 0.008 0.000 1.223 42 R CA -0.725 55.338 56.100 -0.061 0.000 1.173 42 R CB 0.100 30.388 30.300 -0.019 0.000 1.157 42 R HN 0.003 nan 8.270 nan 0.000 0.600 43 Q N 1.430 121.216 119.800 -0.024 0.000 2.294 43 Q HA 0.224 4.564 4.340 0.000 0.000 0.257 43 Q C -1.993 173.876 176.000 -0.219 0.000 0.955 43 Q CA -2.026 53.708 55.803 -0.115 0.000 0.936 43 Q CB 1.301 29.998 28.738 -0.069 0.000 1.188 43 Q HN 0.508 nan 8.270 nan 0.000 0.420 44 P HA 0.033 nan 4.420 nan 0.000 0.263 44 P C -0.049 177.084 177.300 -0.279 0.000 1.276 44 P CA 0.242 62.892 63.100 -0.750 0.000 0.986 44 P CB 0.365 31.433 31.700 -1.054 0.000 1.105 45 R N 3.918 124.357 120.500 -0.101 0.000 2.896 45 R HA 0.212 4.552 4.340 0.000 0.000 0.283 45 R C -1.876 174.387 176.300 -0.062 0.000 1.201 45 R CA -1.316 54.757 56.100 -0.046 0.000 1.178 45 R CB -0.915 29.397 30.300 0.019 0.000 1.152 45 R HN 0.319 nan 8.270 nan 0.000 0.590 46 P HA 0.062 nan 4.420 nan 0.000 0.271 46 P C 0.284 177.551 177.300 -0.056 0.000 1.220 46 P CA 0.612 63.686 63.100 -0.044 0.000 0.768 46 P CB 0.881 32.566 31.700 -0.025 0.000 0.848 47 G N 2.380 111.140 108.800 -0.067 0.000 2.336 47 G HA2 -0.251 3.709 3.960 0.000 0.000 0.233 47 G HA3 -0.251 3.709 3.960 0.000 0.000 0.233 47 G C 0.049 174.827 174.900 -0.204 0.000 1.053 47 G CA -0.367 44.678 45.100 -0.092 0.000 0.625 47 G HN 0.581 nan 8.290 nan 0.000 0.511 48 E N 1.386 121.451 120.200 -0.225 0.000 2.081 48 E HA 0.373 4.723 4.350 0.000 0.000 0.270 48 E C 0.332 176.957 176.600 0.042 0.000 1.180 48 E CA 0.125 56.375 56.400 -0.251 0.000 0.926 48 E CB 1.721 31.445 29.700 0.039 0.000 1.035 48 E HN 0.493 nan 8.360 nan 0.000 0.418 49 V N 4.309 124.296 119.914 0.122 0.000 2.785 49 V HA 0.069 4.189 4.120 0.000 0.000 0.300 49 V C 0.070 176.415 176.094 0.419 0.000 1.062 49 V CA -0.648 61.795 62.300 0.238 0.000 1.029 49 V CB 1.427 33.347 31.823 0.161 0.000 1.024 49 V HN 0.715 nan 8.190 nan 0.000 0.477 50 H N 4.409 123.642 119.070 0.272 0.000 2.803 50 H HA 0.397 4.953 4.556 0.000 0.000 0.330 50 H C 1.011 176.214 175.328 -0.210 0.000 1.057 50 H CA 1.089 57.224 56.048 0.144 0.000 1.458 50 H CB 1.107 30.957 29.762 0.147 0.000 1.470 50 H HN 1.183 nan 8.280 nan 0.000 0.560 51 G N 4.937 113.094 108.800 -1.072 0.000 2.490 51 G HA2 -0.277 3.683 3.960 0.000 0.000 0.214 51 G HA3 -0.277 3.683 3.960 0.000 0.000 0.214 51 G C 1.167 175.857 174.900 -0.350 0.000 1.151 51 G CA 0.368 44.871 45.100 -0.994 0.000 0.684 51 G HN 0.582 nan 8.290 nan 0.000 0.518 52 E N -0.257 119.858 120.200 -0.141 0.000 2.011 52 E HA 0.036 4.387 4.350 0.000 0.000 0.191 52 E C 2.096 178.640 176.600 -0.093 0.000 0.980 52 E CA 1.117 57.492 56.400 -0.042 0.000 0.814 52 E CB 0.028 29.788 29.700 0.100 0.000 0.775 52 E HN 0.664 nan 8.360 nan 0.000 0.454 53 H N -1.951 117.087 119.070 -0.053 0.000 2.415 53 H HA 0.111 4.667 4.556 0.000 0.000 0.297 53 H C -0.188 174.939 175.328 -0.335 0.000 1.048 53 H CA 0.928 56.934 56.048 -0.069 0.000 1.365 53 H CB 0.302 30.169 29.762 0.174 0.000 1.421 53 H HN 0.062 nan 8.280 nan 0.000 0.533 54 Y N -2.152 117.993 120.300 -0.259 0.000 2.638 54 Y HA 0.275 4.825 4.550 -0.000 0.000 0.335 54 Y C -1.313 174.151 175.900 -0.727 0.000 1.155 54 Y CA -1.251 56.503 58.100 -0.577 0.000 1.046 54 Y CB 1.310 39.074 38.460 -1.160 0.000 1.303 54 Y HN -0.193 nan 8.280 nan 0.000 0.460 55 F N 2.906 122.580 119.950 -0.461 0.000 2.359 55 F HA 0.393 4.920 4.527 0.000 0.000 0.355 55 F C -0.744 175.009 175.800 -0.079 0.000 1.132 55 F CA -0.795 56.895 58.000 -0.516 0.000 1.246 55 F CB -0.295 38.162 39.000 -0.904 0.000 1.569 55 F HN 0.196 nan 8.300 nan 0.000 0.561 56 F N 2.507 122.708 119.950 0.420 0.000 2.529 56 F HA 0.409 4.936 4.527 -0.000 0.000 0.365 56 F C 0.595 176.604 175.800 0.348 0.000 1.102 56 F CA -0.262 57.940 58.000 0.338 0.000 1.271 56 F CB 0.274 39.407 39.000 0.220 0.000 1.120 56 F HN 0.140 nan 8.300 nan 0.000 0.579 57 V N -0.461 119.709 119.914 0.426 0.000 3.203 57 V HA 0.501 4.621 4.120 0.000 0.000 0.305 57 V C -0.725 175.460 176.094 0.152 0.000 1.361 57 V CA -1.476 61.008 62.300 0.306 0.000 1.066 57 V CB 1.608 33.662 31.823 0.385 0.000 1.085 57 V HN 0.601 nan 8.190 nan 0.000 0.456 58 N N 0.882 119.650 118.700 0.113 0.000 2.453 58 N HA 0.213 4.953 4.740 0.000 0.000 0.253 58 N C 0.989 176.521 175.510 0.038 0.000 1.252 58 N CA 0.004 53.086 53.050 0.053 0.000 0.917 58 N CB 0.172 38.711 38.487 0.086 0.000 1.117 58 N HN 0.868 nan 8.380 nan 0.000 0.442 59 H N 0.176 119.297 119.070 0.084 0.000 2.518 59 H HA -0.065 4.491 4.556 -0.000 0.000 0.289 59 H C 0.410 175.760 175.328 0.037 0.000 1.051 59 H CA 0.867 56.936 56.048 0.036 0.000 1.280 59 H CB 0.498 30.265 29.762 0.008 0.000 1.380 59 H HN 0.550 nan 8.280 nan 0.000 0.566 60 D N 0.628 121.122 120.400 0.156 0.000 2.144 60 D HA -0.097 4.543 4.640 0.000 0.000 0.207 60 D C 2.018 178.371 176.300 0.088 0.000 0.970 60 D CA 0.365 54.424 54.000 0.097 0.000 0.853 60 D CB 0.094 40.938 40.800 0.074 0.000 1.007 60 D HN 0.423 nan 8.370 nan 0.000 0.469 61 E N -0.077 120.182 120.200 0.099 0.000 2.118 61 E HA -0.180 4.170 4.350 0.000 0.000 0.195 61 E C 1.979 178.624 176.600 0.076 0.000 0.992 61 E CA 0.564 57.008 56.400 0.073 0.000 0.804 61 E CB -0.069 29.684 29.700 0.089 0.000 0.741 61 E HN 0.110 nan 8.360 nan 0.000 0.458 62 F N 1.435 121.388 119.950 0.004 0.000 2.134 62 F HA -0.126 4.401 4.527 0.001 0.000 0.299 62 F C 2.163 177.939 175.800 -0.040 0.000 1.097 62 F CA 1.423 59.434 58.000 0.018 0.000 1.264 62 F CB 0.096 39.078 39.000 -0.030 0.000 1.001 62 F HN -0.139 nan 8.300 nan 0.000 0.479 63 K N -0.113 120.386 120.400 0.165 0.000 2.148 63 K HA -0.152 4.168 4.320 0.000 0.000 0.204 63 K C 1.931 178.540 176.600 0.014 0.000 1.050 63 K CA 1.481 57.796 56.287 0.047 0.000 0.942 63 K CB -0.136 32.365 32.500 0.002 0.000 0.724 63 K HN 0.362 nan 8.250 nan 0.000 0.446 64 E N 0.539 120.740 120.200 0.002 0.000 2.051 64 E HA -0.171 4.179 4.350 0.000 0.000 0.192 64 E C 1.997 178.553 176.600 -0.072 0.000 0.991 64 E CA 1.304 57.684 56.400 -0.032 0.000 0.799 64 E CB -0.060 29.617 29.700 -0.039 0.000 0.748 64 E HN 0.243 nan 8.360 nan 0.000 0.449 65 M N 0.501 120.028 119.600 -0.123 0.000 2.149 65 M HA -0.184 4.296 4.480 0.000 0.000 0.261 65 M C 2.148 178.377 176.300 -0.119 0.000 1.064 65 M CA 1.044 56.200 55.300 -0.240 0.000 1.102 65 M CB -0.153 32.144 32.600 -0.506 0.000 1.369 65 M HN 0.138 nan 8.290 nan 0.000 0.408 66 I N 0.010 120.573 120.570 -0.013 0.000 2.226 66 I HA -0.249 3.921 4.170 0.000 0.000 0.245 66 I C 2.730 178.841 176.117 -0.011 0.000 1.100 66 I CA 1.997 63.282 61.300 -0.026 0.000 1.374 66 I CB -1.724 36.247 38.000 -0.047 0.000 1.057 66 I HN 0.386 nan 8.210 nan 0.000 0.413 67 S N 2.483 118.173 115.700 -0.016 0.000 2.368 67 S HA -0.182 4.288 4.470 0.000 0.000 0.225 67 S C 1.616 176.205 174.600 -0.019 0.000 1.030 67 S CA 0.607 58.802 58.200 -0.008 0.000 0.999 67 S CB -0.546 62.647 63.200 -0.011 0.000 0.844 67 S HN 0.600 nan 8.310 nan 0.000 0.459 68 R N 1.347 121.817 120.500 -0.049 0.000 2.978 68 R HA 0.346 4.686 4.340 0.000 0.000 0.298 68 R C -0.291 175.967 176.300 -0.070 0.000 1.296 68 R CA 0.163 56.228 56.100 -0.058 0.000 1.181 68 R CB -0.808 29.447 30.300 -0.076 0.000 1.348 68 R HN 0.137 nan 8.270 nan 0.000 0.585 69 D N 1.193 121.568 120.400 -0.042 0.000 2.720 69 D HA -0.219 4.421 4.640 0.000 0.000 0.229 69 D C 0.485 176.735 176.300 -0.084 0.000 1.198 69 D CA 0.950 54.938 54.000 -0.019 0.000 0.639 69 D CB -0.377 40.422 40.800 -0.001 0.000 1.003 69 D HN 0.640 nan 8.370 nan 0.000 0.411 70 A N 0.073 122.780 122.820 -0.188 0.000 2.238 70 A HA 0.183 4.503 4.320 0.000 0.000 0.208 70 A C 0.602 177.856 177.584 -0.549 0.000 1.177 70 A CA 0.214 52.015 52.037 -0.393 0.000 0.804 70 A CB 0.201 18.848 19.000 -0.589 0.000 0.823 70 A HN 0.231 nan 8.150 nan 0.000 0.482 71 F N -2.515 117.340 119.950 -0.158 0.000 2.541 71 F HA 0.529 5.056 4.527 0.000 0.000 0.331 71 F C 0.852 176.659 175.800 0.011 0.000 1.057 71 F CA -0.821 57.125 58.000 -0.089 0.000 0.975 71 F CB 1.575 40.516 39.000 -0.097 0.000 1.246 71 F HN -0.074 nan 8.300 nan 0.000 0.484 72 L N 0.420 121.822 121.223 0.299 0.000 2.388 72 L HA 0.231 4.571 4.340 0.000 0.000 0.209 72 L C -0.338 176.642 176.870 0.184 0.000 1.061 72 L CA 0.941 55.885 54.840 0.174 0.000 0.834 72 L CB -0.148 41.981 42.059 0.117 0.000 1.029 72 L HN 0.736 nan 8.230 nan 0.000 0.473 73 E N -1.380 118.974 120.200 0.256 0.000 2.407 73 E HA 0.484 4.834 4.350 0.000 0.000 0.279 73 E C -1.040 175.695 176.600 0.224 0.000 1.012 73 E CA -0.828 55.670 56.400 0.164 0.000 0.800 73 E CB 1.119 30.859 29.700 0.067 0.000 1.276 73 E HN 0.172 nan 8.360 nan 0.000 0.452 74 H N -0.588 118.484 119.070 0.003 0.000 2.950 74 H HA 0.908 5.464 4.556 0.000 0.000 0.307 74 H C -1.394 173.967 175.328 0.055 0.000 1.403 74 H CA -0.686 55.356 56.048 -0.011 0.000 1.145 74 H CB 0.504 30.140 29.762 -0.210 0.000 1.844 74 H HN 1.200 nan 8.280 nan 0.000 0.515 75 A N 0.462 123.395 122.820 0.188 0.000 2.573 75 A HA 0.499 4.819 4.320 0.000 0.000 0.310 75 A C -1.510 176.167 177.584 0.155 0.000 1.142 75 A CA -0.248 51.859 52.037 0.117 0.000 0.620 75 A CB 1.395 20.416 19.000 0.034 0.000 1.382 75 A HN 0.841 nan 8.150 nan 0.000 0.545 76 E N -0.123 120.094 120.200 0.029 0.000 2.187 76 E HA 0.637 4.987 4.350 0.000 0.000 0.268 76 E C -1.894 174.717 176.600 0.018 0.000 0.896 76 E CA -0.509 55.811 56.400 -0.133 0.000 0.766 76 E CB 1.935 31.465 29.700 -0.283 0.000 1.142 76 E HN 0.577 nan 8.360 nan 0.000 0.408 77 V N 6.878 126.883 119.914 0.153 0.000 2.577 77 V HA 0.234 4.354 4.120 0.000 0.000 0.303 77 V C -0.084 176.293 176.094 0.471 0.000 1.042 77 V CA -0.492 61.947 62.300 0.231 0.000 0.872 77 V CB 1.079 32.925 31.823 0.037 0.000 0.998 77 V HN 0.911 nan 8.190 nan 0.000 0.423 78 F N 4.546 124.498 119.950 0.004 0.000 3.014 78 F HA -0.258 4.269 4.527 -0.000 0.000 0.254 78 F C 0.811 176.618 175.800 0.012 0.000 0.977 78 F CA 1.019 59.024 58.000 0.008 0.000 0.848 78 F CB -1.204 37.803 39.000 0.012 0.000 0.784 78 F HN 1.068 nan 8.300 nan 0.000 0.740 79 G N -0.105 108.598 108.800 -0.161 0.000 3.031 79 G HA2 -0.226 3.734 3.960 0.000 0.000 0.198 79 G HA3 -0.226 3.734 3.960 0.000 0.000 0.198 79 G C 0.008 174.746 174.900 -0.270 0.000 1.242 79 G CA -0.052 44.884 45.100 -0.275 0.000 0.878 79 G HN 0.660 nan 8.290 nan 0.000 0.493 80 N N -0.566 118.006 118.700 -0.215 0.000 2.431 80 N HA 0.644 5.384 4.740 0.000 0.000 0.289 80 N C -0.989 174.223 175.510 -0.497 0.000 1.277 80 N CA -0.110 52.785 53.050 -0.259 0.000 0.972 80 N CB 0.380 38.704 38.487 -0.272 0.000 1.143 80 N HN 0.298 nan 8.380 nan 0.000 0.578 81 Y N -0.194 119.794 120.300 -0.521 0.000 2.341 81 Y HA 0.410 4.961 4.550 0.001 0.000 0.338 81 Y C -1.051 174.391 175.900 -0.762 0.000 0.965 81 Y CA -0.473 57.209 58.100 -0.698 0.000 1.108 81 Y CB 0.769 38.421 38.460 -1.347 0.000 1.180 81 Y HN 0.367 nan 8.280 nan 0.000 0.458 82 Y N 1.088 121.430 120.300 0.071 0.000 2.409 82 Y HA 0.819 5.369 4.550 0.000 0.000 0.343 82 Y C 0.398 176.498 175.900 0.333 0.000 0.973 82 Y CA -1.314 56.949 58.100 0.273 0.000 1.064 82 Y CB 2.508 41.095 38.460 0.212 0.000 1.207 82 Y HN 0.680 nan 8.280 nan 0.000 0.452 83 G N 0.219 109.318 108.800 0.498 0.000 2.616 83 G HA2 0.482 4.442 3.960 0.000 0.000 0.294 83 G HA3 0.482 4.442 3.960 0.000 0.000 0.294 83 G C -1.450 173.712 174.900 0.437 0.000 1.489 83 G CA -1.021 44.200 45.100 0.201 0.000 0.836 83 G HN 0.620 nan 8.290 nan 0.000 0.527 84 T N -1.419 113.403 114.554 0.448 0.000 2.797 84 T HA 0.712 5.062 4.350 0.000 0.000 0.279 84 T C 0.505 175.454 174.700 0.416 0.000 0.991 84 T CA -0.024 62.312 62.100 0.394 0.000 0.979 84 T CB 1.428 70.426 68.868 0.218 0.000 0.943 84 T HN 1.485 nan 8.240 nan 0.000 0.444 85 S N 2.599 118.419 115.700 0.199 0.000 2.585 85 S HA 0.375 4.846 4.470 0.000 0.000 0.277 85 S C 1.217 175.752 174.600 -0.108 0.000 1.241 85 S CA -0.862 57.256 58.200 -0.137 0.000 1.041 85 S CB 1.670 64.628 63.200 -0.403 0.000 0.987 85 S HN 0.858 nan 8.310 nan 0.000 0.512 86 R N 1.482 121.891 120.500 -0.150 0.000 2.081 86 R HA -0.099 4.241 4.340 0.000 0.000 0.235 86 R C 2.129 178.361 176.300 -0.113 0.000 1.131 86 R CA 2.196 58.236 56.100 -0.101 0.000 0.960 86 R CB -0.732 29.507 30.300 -0.101 0.000 0.856 86 R HN 0.930 nan 8.270 nan 0.000 0.436 87 E N -0.419 119.684 120.200 -0.162 0.000 2.077 87 E HA -0.178 4.172 4.350 0.000 0.000 0.193 87 E C 1.689 178.209 176.600 -0.132 0.000 0.989 87 E CA 1.242 57.557 56.400 -0.141 0.000 0.800 87 E CB -0.173 29.426 29.700 -0.169 0.000 0.746 87 E HN 0.449 nan 8.360 nan 0.000 0.452 88 A N 0.653 123.368 122.820 -0.175 0.000 1.933 88 A HA -0.146 4.174 4.320 0.000 0.000 0.218 88 A C 2.050 179.570 177.584 -0.107 0.000 1.175 88 A CA 1.114 53.029 52.037 -0.203 0.000 0.628 88 A CB -0.395 18.409 19.000 -0.328 0.000 0.814 88 A HN 0.279 nan 8.150 nan 0.000 0.444 89 I N -0.092 120.435 120.570 -0.072 0.000 2.193 89 I HA -0.172 3.998 4.170 0.000 0.000 0.240 89 I C 2.349 178.453 176.117 -0.023 0.000 1.084 89 I CA 1.628 62.909 61.300 -0.032 0.000 1.365 89 I CB -0.442 37.548 38.000 -0.016 0.000 1.064 89 I HN 0.387 nan 8.210 nan 0.000 0.410 90 E N -0.224 119.958 120.200 -0.031 0.000 2.118 90 E HA -0.288 4.062 4.350 0.000 0.000 0.195 90 E C 2.181 178.775 176.600 -0.011 0.000 0.992 90 E CA 1.090 57.480 56.400 -0.017 0.000 0.804 90 E CB -0.166 29.518 29.700 -0.026 0.000 0.741 90 E HN 0.542 nan 8.360 nan 0.000 0.458 91 Q N 0.176 119.962 119.800 -0.022 0.000 2.061 91 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 91 Q C 2.390 178.394 176.000 0.006 0.000 0.984 91 Q CA 1.601 57.398 55.803 -0.010 0.000 0.846 91 Q CB 0.020 28.747 28.738 -0.018 0.000 0.902 91 Q HN 0.211 nan 8.270 nan 0.000 0.421 92 V N 0.962 120.880 119.914 0.008 0.000 2.323 92 V HA -0.236 3.885 4.120 0.000 0.000 0.244 92 V C 2.205 178.316 176.094 0.027 0.000 1.041 92 V CA 1.394 63.709 62.300 0.024 0.000 1.025 92 V CB -0.534 31.306 31.823 0.028 0.000 0.656 92 V HN 0.329 nan 8.190 nan 0.000 0.451 93 L N 0.491 121.726 121.223 0.021 0.000 2.265 93 L HA -0.099 4.241 4.340 0.000 0.000 0.215 93 L C 2.607 179.485 176.870 0.014 0.000 1.117 93 L CA 1.240 56.092 54.840 0.021 0.000 0.782 93 L CB -0.770 41.304 42.059 0.024 0.000 0.914 93 L HN 0.352 nan 8.230 nan 0.000 0.441 94 A N -0.057 122.771 122.820 0.014 0.000 2.066 94 A HA -0.146 4.175 4.320 0.000 0.000 0.218 94 A C 2.320 179.910 177.584 0.009 0.000 1.157 94 A CA 1.738 53.781 52.037 0.009 0.000 0.670 94 A CB -0.672 18.334 19.000 0.009 0.000 0.804 94 A HN 0.478 nan 8.150 nan 0.000 0.453 95 T N -4.416 110.149 114.554 0.018 0.000 3.129 95 T HA 0.390 4.740 4.350 0.000 0.000 0.251 95 T C 1.229 175.947 174.700 0.029 0.000 1.117 95 T CA 1.073 63.188 62.100 0.024 0.000 1.034 95 T CB -0.168 68.722 68.868 0.037 0.000 0.968 95 T HN 1.662 nan 8.240 nan 0.000 0.526 96 G N 0.510 109.323 108.800 0.022 0.000 2.137 96 G HA2 -0.187 3.773 3.960 0.000 0.000 0.237 96 G HA3 -0.187 3.773 3.960 0.000 0.000 0.237 96 G C -0.091 174.839 174.900 0.050 0.000 1.002 96 G CA -0.090 45.023 45.100 0.022 0.000 0.702 96 G HN 0.707 nan 8.290 nan 0.000 0.515 97 V N 0.848 120.797 119.914 0.058 0.000 2.539 97 V HA 0.469 4.589 4.120 0.000 0.000 0.292 97 V C 0.143 176.287 176.094 0.084 0.000 1.045 97 V CA -0.928 61.419 62.300 0.078 0.000 0.945 97 V CB 1.679 33.548 31.823 0.077 0.000 0.993 97 V HN 0.245 nan 8.190 nan 0.000 0.464 98 D N 2.635 123.109 120.400 0.123 0.000 2.304 98 D HA 0.429 5.069 4.640 0.000 0.000 0.250 98 D C -0.402 176.007 176.300 0.180 0.000 1.107 98 D CA 0.043 54.144 54.000 0.169 0.000 0.885 98 D CB 1.878 42.846 40.800 0.281 0.000 1.192 98 D HN 0.229 nan 8.370 nan 0.000 0.436 99 V N 2.772 122.762 119.914 0.127 0.000 2.495 99 V HA 0.344 4.464 4.120 0.000 0.000 0.298 99 V C -0.487 175.649 176.094 0.070 0.000 1.031 99 V CA -0.794 61.585 62.300 0.132 0.000 0.871 99 V CB 1.202 33.068 31.823 0.072 0.000 0.988 99 V HN 0.325 nan 8.190 nan 0.000 0.432 100 F N 4.713 124.721 119.950 0.097 0.000 2.385 100 F HA 0.543 5.070 4.527 0.000 0.000 0.360 100 F C 0.031 175.871 175.800 0.066 0.000 1.122 100 F CA -0.345 57.711 58.000 0.093 0.000 1.090 100 F CB 1.349 40.365 39.000 0.026 0.000 1.150 100 F HN 0.235 nan 8.300 nan 0.000 0.472 101 L N 4.391 125.720 121.223 0.177 0.000 2.298 101 L HA 0.354 4.695 4.340 0.000 0.000 0.284 101 L C -0.747 176.209 176.870 0.143 0.000 1.013 101 L CA -0.628 54.292 54.840 0.133 0.000 0.824 101 L CB 0.866 42.979 42.059 0.091 0.000 1.221 101 L HN 0.449 nan 8.230 nan 0.000 0.418 102 D N 6.894 127.365 120.400 0.118 0.000 2.411 102 D HA 0.437 5.077 4.640 0.000 0.000 0.225 102 D C -0.539 175.806 176.300 0.076 0.000 1.156 102 D CA -0.055 54.002 54.000 0.094 0.000 0.874 102 D CB 0.396 41.234 40.800 0.062 0.000 1.034 102 D HN 0.431 nan 8.370 nan 0.000 0.502 103 I N -0.238 120.385 120.570 0.089 0.000 3.279 103 I HA 0.500 4.670 4.170 0.000 0.000 0.315 103 I C -0.361 175.817 176.117 0.102 0.000 1.187 103 I CA -1.198 60.148 61.300 0.076 0.000 0.953 103 I CB 1.754 39.793 38.000 0.065 0.000 1.279 103 I HN 0.059 nan 8.210 nan 0.000 0.465 104 D N 1.814 122.252 120.400 0.064 0.000 2.383 104 D HA -0.003 4.637 4.640 0.000 0.000 0.248 104 D C 1.117 177.483 176.300 0.110 0.000 1.170 104 D CA -0.606 53.455 54.000 0.101 0.000 0.977 104 D CB 0.811 41.597 40.800 -0.022 0.000 1.120 104 D HN 0.950 nan 8.370 nan 0.000 0.481 105 W N 0.619 122.026 121.300 0.179 0.000 2.331 105 W HA -0.242 4.418 4.660 -0.000 0.000 0.291 105 W C 1.256 177.747 176.519 -0.047 0.000 1.214 105 W CA 0.721 58.139 57.345 0.122 0.000 1.228 105 W CB -1.082 28.353 29.460 -0.042 0.000 1.135 105 W HN 0.400 nan 8.180 nan 0.000 0.537 106 Q N 0.796 119.981 119.800 -1.026 0.000 1.993 106 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 106 Q C 2.834 178.605 176.000 -0.380 0.000 0.984 106 Q CA 2.111 57.346 55.803 -0.947 0.000 0.837 106 Q CB -0.966 27.168 28.738 -1.008 0.000 0.902 106 Q HN 0.443 nan 8.270 nan 0.000 0.423 107 G N 0.704 109.349 108.800 -0.258 0.000 2.432 107 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 107 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 107 G C 1.502 176.371 174.900 -0.052 0.000 1.135 107 G CA 0.954 45.986 45.100 -0.114 0.000 0.767 107 G HN 0.412 nan 8.290 nan 0.000 0.550 108 A N 0.780 123.591 122.820 -0.015 0.000 1.859 108 A HA -0.199 4.122 4.320 0.000 0.000 0.217 108 A C 2.331 179.887 177.584 -0.046 0.000 1.198 108 A CA 2.136 54.184 52.037 0.020 0.000 0.629 108 A CB -0.625 18.439 19.000 0.106 0.000 0.830 108 A HN 0.446 nan 8.150 nan 0.000 0.446 109 Q N -0.799 118.966 119.800 -0.058 0.000 2.135 109 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 109 Q C 2.319 178.287 176.000 -0.053 0.000 0.981 109 Q CA 1.739 57.509 55.803 -0.056 0.000 0.856 109 Q CB -0.234 28.490 28.738 -0.024 0.000 0.902 109 Q HN 0.780 nan 8.270 nan 0.000 0.425 110 Q N -0.019 119.746 119.800 -0.059 0.000 2.170 110 Q HA -0.139 4.201 4.340 0.000 0.000 0.203 110 Q C 1.956 177.938 176.000 -0.030 0.000 0.976 110 Q CA 1.034 56.811 55.803 -0.043 0.000 0.858 110 Q CB 0.018 28.730 28.738 -0.044 0.000 0.907 110 Q HN 0.477 nan 8.270 nan 0.000 0.433 111 I N -0.354 120.198 120.570 -0.029 0.000 2.494 111 I HA -0.141 4.030 4.170 0.000 0.000 0.250 111 I C 2.240 178.332 176.117 -0.041 0.000 1.112 111 I CA 0.366 61.652 61.300 -0.023 0.000 1.438 111 I CB -0.220 37.776 38.000 -0.006 0.000 1.111 111 I HN 0.063 nan 8.210 nan 0.000 0.431 112 R N 0.621 121.090 120.500 -0.052 0.000 2.174 112 R HA -0.296 4.044 4.340 0.000 0.000 0.253 112 R C 2.274 178.537 176.300 -0.061 0.000 1.165 112 R CA 1.893 57.953 56.100 -0.067 0.000 0.984 112 R CB -0.302 29.947 30.300 -0.085 0.000 0.873 112 R HN 0.331 nan 8.270 nan 0.000 0.456 113 Q N 0.706 120.475 119.800 -0.051 0.000 2.049 113 Q HA -0.123 4.217 4.340 0.000 0.000 0.198 113 Q C 0.972 176.944 176.000 -0.046 0.000 0.971 113 Q CA 1.798 57.575 55.803 -0.044 0.000 0.833 113 Q CB 0.341 29.058 28.738 -0.034 0.000 0.896 113 Q HN 0.255 nan 8.270 nan 0.000 0.434 114 K N -1.611 118.763 120.400 -0.044 0.000 2.402 114 K HA 0.249 4.569 4.320 0.000 0.000 0.203 114 K C -0.326 176.239 176.600 -0.059 0.000 1.077 114 K CA -0.219 56.041 56.287 -0.045 0.000 1.051 114 K CB 0.783 33.264 32.500 -0.030 0.000 0.907 114 K HN 0.078 nan 8.250 nan 0.000 0.554 115 M N 2.171 121.732 119.600 -0.064 0.000 2.113 115 M HA 0.243 4.723 4.480 0.000 0.000 0.352 115 M C -2.032 174.195 176.300 -0.121 0.000 1.170 115 M CA -2.945 52.309 55.300 -0.077 0.000 1.053 115 M CB 0.474 33.041 32.600 -0.057 0.000 1.601 115 M HN -0.142 nan 8.290 nan 0.000 0.459 116 P HA -0.090 nan 4.420 nan 0.000 0.207 116 P C -0.088 177.008 177.300 -0.340 0.000 0.993 116 P CA 1.142 64.034 63.100 -0.347 0.000 0.885 116 P CB -0.040 31.357 31.700 -0.506 0.000 0.600 117 H N 0.146 119.177 119.070 -0.066 0.000 3.330 117 H HA 0.477 5.033 4.556 0.000 0.000 0.260 117 H C -0.072 175.178 175.328 -0.131 0.000 1.439 117 H CA -0.041 55.954 56.048 -0.088 0.000 1.540 117 H CB -1.054 28.660 29.762 -0.079 0.000 1.698 117 H HN 0.148 nan 8.280 nan 0.000 0.516 118 A N 4.317 127.097 122.820 -0.067 0.000 2.455 118 A HA 0.620 4.940 4.320 0.000 0.000 0.300 118 A C -0.219 177.294 177.584 -0.120 0.000 1.040 118 A CA -0.943 51.022 52.037 -0.121 0.000 0.697 118 A CB 2.144 21.091 19.000 -0.090 0.000 1.265 118 A HN 0.534 nan 8.150 nan 0.000 0.407 119 R N 0.714 121.107 120.500 -0.179 0.000 2.854 119 R HA 0.786 5.127 4.340 0.000 0.000 0.271 119 R C -0.765 175.580 176.300 0.074 0.000 0.996 119 R CA -0.554 55.516 56.100 -0.050 0.000 0.961 119 R CB 2.284 32.568 30.300 -0.027 0.000 1.182 119 R HN 0.885 nan 8.270 nan 0.000 0.479 120 S N 0.978 116.806 115.700 0.213 0.000 2.526 120 S HA 0.677 5.147 4.470 0.000 0.000 0.293 120 S C -0.273 174.650 174.600 0.539 0.000 1.092 120 S CA -0.834 57.582 58.200 0.360 0.000 0.980 120 S CB 1.312 64.683 63.200 0.285 0.000 1.048 120 S HN 0.484 nan 8.310 nan 0.000 0.483 121 I N 2.468 123.347 120.570 0.516 0.000 2.498 121 I HA 0.492 4.662 4.170 0.000 0.000 0.290 121 I C -1.336 174.919 176.117 0.230 0.000 1.032 121 I CA -0.610 60.933 61.300 0.405 0.000 1.073 121 I CB 1.810 39.975 38.000 0.275 0.000 1.251 121 I HN 0.696 nan 8.210 nan 0.000 0.426 122 F N 6.952 126.885 119.950 -0.028 0.000 2.458 122 F HA 0.659 5.186 4.527 0.000 0.000 0.336 122 F C -0.612 175.140 175.800 -0.079 0.000 1.114 122 F CA -0.564 57.281 58.000 -0.258 0.000 0.987 122 F CB 1.170 39.869 39.000 -0.502 0.000 1.130 122 F HN 0.189 nan 8.300 nan 0.000 0.458 123 I N 6.212 126.529 120.570 -0.422 0.000 2.412 123 I HA 0.443 4.613 4.170 0.000 0.000 0.296 123 I C -0.905 175.107 176.117 -0.176 0.000 0.987 123 I CA -0.322 60.857 61.300 -0.201 0.000 1.180 123 I CB 1.610 39.499 38.000 -0.184 0.000 1.340 123 I HN 0.416 nan 8.210 nan 0.000 0.455 124 L N 6.823 128.042 121.223 -0.006 0.000 2.370 124 L HA 0.615 4.955 4.340 0.000 0.000 0.266 124 L C -2.390 174.480 176.870 -0.000 0.000 1.002 124 L CA -1.898 52.965 54.840 0.037 0.000 0.818 124 L CB 2.391 44.499 42.059 0.080 0.000 1.325 124 L HN 0.335 nan 8.230 nan 0.000 0.418 125 P HA 0.128 nan 4.420 nan 0.000 0.272 125 P C -2.320 174.977 177.300 -0.005 0.000 1.223 125 P CA -1.235 61.864 63.100 -0.001 0.000 0.784 125 P CB 0.295 31.996 31.700 0.003 0.000 0.923 126 P HA -0.026 nan 4.420 nan 0.000 0.236 126 P C 0.123 177.417 177.300 -0.010 0.000 1.177 126 P CA 0.794 63.890 63.100 -0.006 0.000 0.773 126 P CB 0.275 31.974 31.700 -0.001 0.000 0.878 127 S N -2.575 113.119 115.700 -0.009 0.000 2.636 127 S HA 0.335 4.805 4.470 0.000 0.000 0.266 127 S C 0.488 175.082 174.600 -0.009 0.000 1.147 127 S CA -0.791 57.403 58.200 -0.011 0.000 0.815 127 S CB 1.606 64.801 63.200 -0.008 0.000 1.119 127 S HN -0.173 nan 8.310 nan 0.000 0.470 128 K N 0.053 120.447 120.400 -0.010 0.000 2.116 128 K HA 0.309 4.629 4.320 0.000 0.000 0.203 128 K C 1.744 178.342 176.600 -0.003 0.000 1.052 128 K CA 1.143 57.426 56.287 -0.007 0.000 0.952 128 K CB -0.449 32.046 32.500 -0.009 0.000 0.729 128 K HN 0.649 nan 8.250 nan 0.000 0.446 129 I N 1.005 121.573 120.570 -0.004 0.000 2.226 129 I HA -0.247 3.923 4.170 0.000 0.000 0.245 129 I C 2.280 178.396 176.117 -0.001 0.000 1.100 129 I CA 1.371 62.670 61.300 -0.002 0.000 1.374 129 I CB -0.166 37.833 38.000 -0.003 0.000 1.057 129 I HN 0.275 nan 8.210 nan 0.000 0.413 130 E N 1.123 121.323 120.200 -0.001 0.000 2.107 130 E HA -0.213 4.137 4.350 0.000 0.000 0.191 130 E C 1.978 178.580 176.600 0.003 0.000 0.982 130 E CA 0.971 57.372 56.400 0.002 0.000 0.809 130 E CB -0.209 29.493 29.700 0.003 0.000 0.756 130 E HN 0.314 nan 8.360 nan 0.000 0.459 131 L N 1.220 122.445 121.223 0.002 0.000 2.046 131 L HA -0.153 4.187 4.340 0.000 0.000 0.208 131 L C 1.994 178.867 176.870 0.005 0.000 1.077 131 L CA 2.437 57.280 54.840 0.005 0.000 0.747 131 L CB -0.857 41.206 42.059 0.006 0.000 0.896 131 L HN 0.299 nan 8.230 nan 0.000 0.432 132 D N -0.452 119.950 120.400 0.003 0.000 2.103 132 D HA -0.324 4.316 4.640 0.000 0.000 0.190 132 D C 2.262 178.563 176.300 0.002 0.000 0.997 132 D CA 1.845 55.847 54.000 0.003 0.000 0.833 132 D CB -0.108 40.693 40.800 0.001 0.000 0.961 132 D HN 0.388 nan 8.370 nan 0.000 0.447 133 R N 0.200 120.701 120.500 0.001 0.000 2.096 133 R HA -0.139 4.202 4.340 0.000 0.000 0.240 133 R C 2.720 179.020 176.300 -0.001 0.000 1.139 133 R CA 1.424 57.524 56.100 -0.000 0.000 0.952 133 R CB -0.023 30.277 30.300 -0.001 0.000 0.854 133 R HN 0.196 nan 8.270 nan 0.000 0.436 134 R N -0.035 120.466 120.500 0.001 0.000 2.092 134 R HA -0.067 4.273 4.340 0.000 0.000 0.231 134 R C 2.384 178.684 176.300 -0.000 0.000 1.119 134 R CA 1.102 57.203 56.100 0.000 0.000 0.970 134 R CB -0.222 30.081 30.300 0.005 0.000 0.864 134 R HN 0.271 nan 8.270 nan 0.000 0.440 135 L N 0.324 121.548 121.223 0.002 0.000 2.109 135 L HA -0.102 4.239 4.340 0.000 0.000 0.207 135 L C 2.315 179.186 176.870 0.001 0.000 1.086 135 L CA 1.086 55.927 54.840 0.003 0.000 0.760 135 L CB -0.241 41.822 42.059 0.007 0.000 0.910 135 L HN 0.122 nan 8.230 nan 0.000 0.437 136 R N 0.118 120.618 120.500 0.000 0.000 2.303 136 R HA -0.085 4.255 4.340 0.000 0.000 0.225 136 R C 1.608 177.906 176.300 -0.004 0.000 1.114 136 R CA 0.539 56.639 56.100 -0.001 0.000 1.007 136 R CB -0.531 29.768 30.300 -0.001 0.000 0.861 136 R HN 0.539 nan 8.270 nan 0.000 0.471 137 G N 1.586 110.383 108.800 -0.005 0.000 2.692 137 G HA2 -0.465 3.495 3.960 0.000 0.000 0.339 137 G HA3 -0.465 3.495 3.960 0.000 0.000 0.339 137 G C 0.904 175.798 174.900 -0.010 0.000 1.226 137 G CA 1.067 46.161 45.100 -0.009 0.000 0.979 137 G HN 0.316 nan 8.290 nan 0.000 0.549 138 R N 2.209 122.703 120.500 -0.010 0.000 2.189 138 R HA 0.291 4.631 4.340 0.000 0.000 0.218 138 R C 2.301 178.597 176.300 -0.008 0.000 1.074 138 R CA 2.175 58.269 56.100 -0.010 0.000 0.991 138 R CB -0.729 29.565 30.300 -0.010 0.000 0.883 138 R HN 2.156 nan 8.270 nan 0.000 0.457 139 G N -0.865 107.932 108.800 -0.006 0.000 2.179 139 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 139 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 139 G C -0.289 174.609 174.900 -0.003 0.000 0.990 139 G CA 0.184 45.281 45.100 -0.005 0.000 0.646 139 G HN 0.426 nan 8.290 nan 0.000 0.517 140 Q N 1.279 121.077 119.800 -0.003 0.000 2.730 140 Q HA 0.556 4.896 4.340 0.000 0.000 0.244 140 Q C -1.077 174.922 176.000 -0.001 0.000 1.176 140 Q CA -0.290 55.512 55.803 -0.002 0.000 1.024 140 Q CB 1.026 29.763 28.738 -0.003 0.000 1.215 140 Q HN 0.324 nan 8.270 nan 0.000 0.542 141 D N 0.177 120.577 120.400 -0.000 0.000 2.661 141 D HA 0.181 4.821 4.640 0.000 0.000 0.228 141 D C -0.670 175.631 176.300 0.002 0.000 1.210 141 D CA -0.369 53.631 54.000 0.001 0.000 0.826 141 D CB 2.077 42.878 40.800 0.001 0.000 1.542 141 D HN 0.357 nan 8.370 nan 0.000 0.447 142 S N 0.612 116.314 115.700 0.003 0.000 2.548 142 S HA 0.130 4.600 4.470 0.000 0.000 0.277 142 S C 1.043 175.646 174.600 0.004 0.000 1.315 142 S CA -0.470 57.733 58.200 0.004 0.000 1.050 142 S CB 1.586 64.789 63.200 0.005 0.000 0.918 142 S HN 0.327 nan 8.310 nan 0.000 0.497 143 E N 1.677 121.880 120.200 0.004 0.000 2.396 143 E HA -0.154 4.196 4.350 0.000 0.000 0.200 143 E C 1.007 177.610 176.600 0.006 0.000 1.023 143 E CA 1.092 57.494 56.400 0.004 0.000 0.857 143 E CB -0.029 29.673 29.700 0.004 0.000 0.775 143 E HN 0.787 nan 8.360 nan 0.000 0.525 144 E N -0.618 119.586 120.200 0.007 0.000 2.276 144 E HA -0.023 4.327 4.350 0.000 0.000 0.193 144 E C 2.022 178.628 176.600 0.010 0.000 0.983 144 E CA 0.138 56.543 56.400 0.008 0.000 0.861 144 E CB 0.201 29.906 29.700 0.008 0.000 0.817 144 E HN -0.024 nan 8.360 nan 0.000 0.485 145 V N 1.107 121.026 119.914 0.009 0.000 2.591 145 V HA -0.160 3.960 4.120 0.000 0.000 0.249 145 V C 1.881 177.981 176.094 0.010 0.000 1.053 145 V CA 0.900 63.206 62.300 0.010 0.000 1.068 145 V CB -0.257 31.570 31.823 0.008 0.000 0.689 145 V HN 0.278 nan 8.190 nan 0.000 0.462 146 I N 0.984 121.560 120.570 0.008 0.000 2.163 146 I HA -0.181 3.989 4.170 0.000 0.000 0.240 146 I C 2.727 178.851 176.117 0.011 0.000 1.081 146 I CA 1.980 63.285 61.300 0.008 0.000 1.353 146 I CB -1.618 36.385 38.000 0.006 0.000 1.054 146 I HN 0.303 nan 8.210 nan 0.000 0.407 147 A N 0.328 123.154 122.820 0.011 0.000 1.978 147 A HA -0.245 4.075 4.320 0.000 0.000 0.220 147 A C 2.432 180.025 177.584 0.016 0.000 1.170 147 A CA 1.783 53.827 52.037 0.012 0.000 0.636 147 A CB -0.548 18.458 19.000 0.010 0.000 0.810 147 A HN 0.400 nan 8.150 nan 0.000 0.448 148 K N -0.728 119.683 120.400 0.018 0.000 2.103 148 K HA -0.022 4.298 4.320 0.000 0.000 0.204 148 K C 2.246 178.862 176.600 0.027 0.000 1.052 148 K CA 0.758 57.059 56.287 0.023 0.000 0.945 148 K CB -0.100 32.413 32.500 0.022 0.000 0.722 148 K HN 0.385 nan 8.250 nan 0.000 0.443 149 R N -0.144 120.370 120.500 0.023 0.000 2.115 149 R HA -0.066 4.274 4.340 0.000 0.000 0.226 149 R C 2.215 178.533 176.300 0.029 0.000 1.100 149 R CA 1.144 57.260 56.100 0.026 0.000 0.980 149 R CB -0.152 30.159 30.300 0.018 0.000 0.875 149 R HN 0.205 nan 8.270 nan 0.000 0.445 150 M N 0.551 120.166 119.600 0.023 0.000 2.200 150 M HA 0.013 4.493 4.480 0.000 0.000 0.265 150 M C 2.040 178.356 176.300 0.027 0.000 1.066 150 M CA 1.541 56.854 55.300 0.023 0.000 1.127 150 M CB -0.157 32.452 32.600 0.015 0.000 1.379 150 M HN 0.065 nan 8.290 nan 0.000 0.420 151 A N -0.469 122.368 122.820 0.028 0.000 1.902 151 A HA -0.234 4.086 4.320 0.000 0.000 0.217 151 A C 2.186 179.797 177.584 0.045 0.000 1.181 151 A CA 1.945 54.000 52.037 0.030 0.000 0.623 151 A CB -0.954 18.063 19.000 0.029 0.000 0.818 151 A HN 0.711 nan 8.150 nan 0.000 0.443 152 Q N -0.791 119.044 119.800 0.057 0.000 2.167 152 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 152 Q C 2.179 178.238 176.000 0.097 0.000 0.970 152 Q CA 1.239 57.092 55.803 0.084 0.000 0.855 152 Q CB -0.284 28.502 28.738 0.080 0.000 0.911 152 Q HN 0.652 nan 8.270 nan 0.000 0.438 153 A N -0.304 122.561 122.820 0.074 0.000 1.873 153 A HA -0.121 4.199 4.320 0.000 0.000 0.215 153 A C 2.160 179.794 177.584 0.083 0.000 1.186 153 A CA 1.406 53.491 52.037 0.081 0.000 0.616 153 A CB -0.705 18.328 19.000 0.054 0.000 0.823 153 A HN 0.278 nan 8.150 nan 0.000 0.442 154 V N 0.072 120.016 119.914 0.049 0.000 2.407 154 V HA -0.254 3.866 4.120 0.000 0.000 0.248 154 V C 3.041 179.136 176.094 0.002 0.000 1.055 154 V CA 1.871 64.184 62.300 0.022 0.000 1.049 154 V CB -1.281 30.544 31.823 0.003 0.000 0.662 154 V HN 0.611 nan 8.190 nan 0.000 0.455 155 A N -0.127 122.703 122.820 0.017 0.000 1.940 155 A HA -0.277 4.044 4.320 0.000 0.000 0.219 155 A C 2.204 179.777 177.584 -0.018 0.000 1.176 155 A CA 2.201 54.229 52.037 -0.015 0.000 0.631 155 A CB -0.447 18.590 19.000 0.062 0.000 0.814 155 A HN 0.563 nan 8.150 nan 0.000 0.446 156 E N -0.290 119.986 120.200 0.127 0.000 2.072 156 E HA -0.046 4.304 4.350 0.000 0.000 0.190 156 E C 1.944 178.732 176.600 0.313 0.000 0.982 156 E CA 1.297 57.864 56.400 0.278 0.000 0.803 156 E CB -0.320 29.579 29.700 0.333 0.000 0.755 156 E HN 0.607 nan 8.360 nan 0.000 0.453 157 M N -0.017 119.721 119.600 0.230 0.000 2.460 157 M HA -0.081 4.399 4.480 0.000 0.000 0.263 157 M C 1.958 178.247 176.300 -0.017 0.000 1.071 157 M CA 0.763 56.166 55.300 0.173 0.000 1.096 157 M CB 0.051 32.727 32.600 0.127 0.000 1.408 157 M HN 0.014 nan 8.290 nan 0.000 0.463 158 S N -0.566 115.054 115.700 -0.132 0.000 2.382 158 S HA -0.132 4.339 4.470 0.000 0.000 0.228 158 S C 1.393 175.762 174.600 -0.385 0.000 1.027 158 S CA 0.966 58.987 58.200 -0.297 0.000 0.991 158 S CB -0.514 62.350 63.200 -0.560 0.000 0.823 158 S HN 0.545 nan 8.310 nan 0.000 0.469 159 H N 0.465 119.406 119.070 -0.214 0.000 2.536 159 H HA 0.072 4.628 4.556 -0.000 0.000 0.276 159 H C 1.664 176.884 175.328 -0.179 0.000 1.019 159 H CA 0.495 56.438 56.048 -0.175 0.000 1.159 159 H CB -0.466 29.263 29.762 -0.054 0.000 1.373 159 H HN 0.732 nan 8.280 nan 0.000 0.584 160 Y N 0.826 120.854 120.300 -0.453 0.000 2.193 160 Y HA -0.184 4.366 4.550 0.000 0.000 0.285 160 Y C 2.378 178.201 175.900 -0.128 0.000 1.166 160 Y CA 1.095 58.750 58.100 -0.741 0.000 1.181 160 Y CB -0.527 37.488 38.460 -0.741 0.000 0.976 160 Y HN 0.065 nan 8.280 nan 0.000 0.520 161 A N 0.754 122.971 122.820 -1.005 0.000 2.172 161 A HA -0.099 4.221 4.320 0.000 0.000 0.216 161 A C 1.864 179.307 177.584 -0.234 0.000 1.154 161 A CA 1.143 52.761 52.037 -0.698 0.000 0.701 161 A CB -0.722 17.793 19.000 -0.810 0.000 0.789 161 A HN 0.692 nan 8.150 nan 0.000 0.465 162 E N -1.525 118.604 120.200 -0.118 0.000 2.478 162 E HA -0.041 4.310 4.350 0.000 0.000 0.198 162 E C -0.702 175.771 176.600 -0.211 0.000 1.046 162 E CA 0.204 56.512 56.400 -0.153 0.000 0.870 162 E CB -0.048 29.539 29.700 -0.189 0.000 0.818 162 E HN 0.765 nan 8.360 nan 0.000 0.527 163 Y N 0.282 120.570 120.300 -0.020 0.000 2.420 163 Y HA 0.099 4.649 4.550 0.000 0.000 0.334 163 Y C 1.178 177.096 175.900 0.030 0.000 1.094 163 Y CA -0.980 57.162 58.100 0.071 0.000 1.126 163 Y CB 1.087 39.668 38.460 0.200 0.000 1.217 163 Y HN -0.179 nan 8.280 nan 0.000 0.462 164 D N 0.867 121.364 120.400 0.163 0.000 2.084 164 D HA -0.162 4.479 4.640 0.000 0.000 0.196 164 D C -0.326 175.864 176.300 -0.184 0.000 0.985 164 D CA 1.871 55.825 54.000 -0.076 0.000 0.826 164 D CB -0.019 40.695 40.800 -0.143 0.000 0.978 164 D HN 0.403 nan 8.370 nan 0.000 0.456 165 Y N -0.760 119.666 120.300 0.210 0.000 2.528 165 Y HA 0.506 5.057 4.550 0.000 0.000 0.335 165 Y C -0.227 175.797 175.900 0.206 0.000 1.093 165 Y CA -1.174 57.033 58.100 0.180 0.000 1.134 165 Y CB 1.695 40.251 38.460 0.160 0.000 1.253 165 Y HN -0.231 nan 8.280 nan 0.000 0.478 166 L N 3.141 124.566 121.223 0.337 0.000 2.404 166 L HA 0.590 4.930 4.340 0.000 0.000 0.272 166 L C -1.559 175.418 176.870 0.177 0.000 0.980 166 L CA -0.323 54.673 54.840 0.260 0.000 0.836 166 L CB 0.924 43.122 42.059 0.232 0.000 1.238 166 L HN 0.509 nan 8.230 nan 0.000 0.408 167 I N 5.572 126.220 120.570 0.130 0.000 2.354 167 I HA 0.376 4.546 4.170 0.000 0.000 0.292 167 I C -0.519 175.616 176.117 0.031 0.000 0.989 167 I CA -0.980 60.351 61.300 0.053 0.000 1.188 167 I CB 1.810 39.810 38.000 -0.000 0.000 1.342 167 I HN 0.212 nan 8.210 nan 0.000 0.457 168 V N 5.788 125.712 119.914 0.016 0.000 2.348 168 V HA 0.137 4.257 4.120 0.000 0.000 0.270 168 V C 0.408 176.491 176.094 -0.020 0.000 1.037 168 V CA -0.522 61.779 62.300 0.002 0.000 0.872 168 V CB 1.031 32.855 31.823 0.002 0.000 1.002 168 V HN 0.634 nan 8.190 nan 0.000 0.464 169 N N 4.305 122.988 118.700 -0.028 0.000 2.807 169 N HA 0.053 4.794 4.740 0.000 0.000 0.259 169 N C 0.438 175.943 175.510 -0.008 0.000 1.149 169 N CA 0.162 53.188 53.050 -0.039 0.000 1.042 169 N CB 0.532 38.988 38.487 -0.051 0.000 1.367 169 N HN 0.697 nan 8.380 nan 0.000 0.516 170 D N 0.952 121.349 120.400 -0.006 0.000 2.306 170 D HA -0.069 4.571 4.640 0.000 0.000 0.239 170 D C -0.488 175.830 176.300 0.030 0.000 1.105 170 D CA 0.608 54.614 54.000 0.010 0.000 0.950 170 D CB -0.054 40.748 40.800 0.004 0.000 1.036 170 D HN 0.467 nan 8.370 nan 0.000 0.428 171 D N -0.096 120.319 120.400 0.025 0.000 2.348 171 D HA -0.066 4.574 4.640 0.000 0.000 0.253 171 D C 0.984 177.323 176.300 0.065 0.000 1.161 171 D CA -0.326 53.706 54.000 0.053 0.000 0.876 171 D CB 0.589 41.409 40.800 0.034 0.000 1.160 171 D HN 0.050 nan 8.370 nan 0.000 0.459 172 F N 3.957 123.891 119.950 -0.026 0.000 2.126 172 F HA -0.219 4.309 4.527 0.001 0.000 0.299 172 F C 1.806 177.585 175.800 -0.035 0.000 1.096 172 F CA 1.536 59.517 58.000 -0.032 0.000 1.255 172 F CB 0.256 39.235 39.000 -0.034 0.000 0.997 172 F HN 0.432 nan 8.300 nan 0.000 0.479 173 D N -0.597 119.894 120.400 0.151 0.000 2.117 173 D HA -0.152 4.488 4.640 0.000 0.000 0.197 173 D C 2.147 178.409 176.300 -0.064 0.000 0.987 173 D CA 2.004 56.035 54.000 0.051 0.000 0.829 173 D CB -0.136 40.717 40.800 0.089 0.000 0.961 173 D HN 0.309 nan 8.370 nan 0.000 0.460 174 T N 1.081 115.607 114.554 -0.045 0.000 2.684 174 T HA -0.168 4.182 4.350 0.000 0.000 0.267 174 T C 2.059 176.694 174.700 -0.109 0.000 1.036 174 T CA 1.573 63.638 62.100 -0.058 0.000 1.148 174 T CB -0.301 68.548 68.868 -0.032 0.000 0.863 174 T HN 0.179 nan 8.240 nan 0.000 0.436 175 A N 1.141 123.863 122.820 -0.163 0.000 1.940 175 A HA -0.029 4.291 4.320 0.000 0.000 0.219 175 A C 2.241 179.655 177.584 -0.283 0.000 1.176 175 A CA 1.308 53.213 52.037 -0.219 0.000 0.631 175 A CB -0.768 18.068 19.000 -0.274 0.000 0.814 175 A HN 0.402 nan 8.150 nan 0.000 0.446 176 L N -0.330 120.667 121.223 -0.376 0.000 2.141 176 L HA -0.059 4.281 4.340 0.000 0.000 0.209 176 L C 2.373 179.128 176.870 -0.192 0.000 1.094 176 L CA 2.605 57.247 54.840 -0.331 0.000 0.763 176 L CB -0.918 40.934 42.059 -0.345 0.000 0.908 176 L HN 0.362 nan 8.230 nan 0.000 0.437 177 T N -0.772 113.696 114.554 -0.143 0.000 2.777 177 T HA -0.133 4.217 4.350 0.000 0.000 0.266 177 T C 1.484 176.128 174.700 -0.094 0.000 1.040 177 T CA 1.326 63.368 62.100 -0.096 0.000 1.141 177 T CB -0.295 68.535 68.868 -0.064 0.000 0.868 177 T HN 0.345 nan 8.240 nan 0.000 0.444 178 D N 1.011 121.351 120.400 -0.099 0.000 2.104 178 D HA -0.072 4.568 4.640 0.000 0.000 0.194 178 D C 2.047 178.280 176.300 -0.112 0.000 0.994 178 D CA 0.767 54.715 54.000 -0.085 0.000 0.830 178 D CB -0.402 40.355 40.800 -0.072 0.000 0.959 178 D HN 0.168 nan 8.370 nan 0.000 0.452 179 L N 1.245 122.386 121.223 -0.137 0.000 2.017 179 L HA -0.141 4.199 4.340 0.000 0.000 0.208 179 L C 2.056 178.837 176.870 -0.150 0.000 1.073 179 L CA 1.761 56.513 54.840 -0.147 0.000 0.745 179 L CB -0.286 41.673 42.059 -0.167 0.000 0.894 179 L HN -0.124 nan 8.230 nan 0.000 0.432 180 K N -1.379 118.939 120.400 -0.137 0.000 2.063 180 K HA -0.155 4.165 4.320 0.000 0.000 0.208 180 K C 1.901 178.445 176.600 -0.094 0.000 1.048 180 K CA 1.904 58.123 56.287 -0.113 0.000 0.928 180 K CB -0.444 31.998 32.500 -0.097 0.000 0.713 180 K HN 0.382 nan 8.250 nan 0.000 0.442 181 T N 1.866 116.367 114.554 -0.087 0.000 2.665 181 T HA -0.169 4.181 4.350 0.000 0.000 0.268 181 T C 1.909 176.557 174.700 -0.086 0.000 1.035 181 T CA 1.451 63.511 62.100 -0.066 0.000 1.151 181 T CB -0.275 68.562 68.868 -0.051 0.000 0.862 181 T HN 0.144 nan 8.240 nan 0.000 0.438 182 I N 0.865 121.337 120.570 -0.162 0.000 2.099 182 I HA -0.181 3.989 4.170 0.000 0.000 0.239 182 I C 2.311 178.338 176.117 -0.151 0.000 1.066 182 I CA 1.058 62.196 61.300 -0.270 0.000 1.324 182 I CB -0.503 37.175 38.000 -0.536 0.000 1.037 182 I HN 0.174 nan 8.210 nan 0.000 0.401 183 I N 0.657 121.124 120.570 -0.172 0.000 2.145 183 I HA -0.350 3.820 4.170 0.000 0.000 0.244 183 I C 2.657 178.775 176.117 0.002 0.000 1.075 183 I CA 1.759 62.992 61.300 -0.112 0.000 1.332 183 I CB -1.419 36.509 38.000 -0.120 0.000 1.033 183 I HN 0.328 nan 8.210 nan 0.000 0.410 184 R N 0.609 121.102 120.500 -0.012 0.000 2.062 184 R HA -0.119 4.221 4.340 0.000 0.000 0.231 184 R C 2.444 178.767 176.300 0.038 0.000 1.136 184 R CA 1.662 57.772 56.100 0.016 0.000 0.948 184 R CB -0.247 30.054 30.300 0.001 0.000 0.845 184 R HN 0.337 nan 8.270 nan 0.000 0.430 185 A N 1.248 124.088 122.820 0.033 0.000 1.917 185 A HA -0.203 4.117 4.320 0.000 0.000 0.219 185 A C 1.923 179.558 177.584 0.086 0.000 1.182 185 A CA 1.709 53.781 52.037 0.058 0.000 0.633 185 A CB -0.492 18.546 19.000 0.062 0.000 0.819 185 A HN 0.386 nan 8.150 nan 0.000 0.448 186 E N -0.371 119.894 120.200 0.109 0.000 2.153 186 E HA -0.142 4.208 4.350 0.000 0.000 0.194 186 E C 2.069 178.733 176.600 0.106 0.000 0.988 186 E CA 0.901 57.384 56.400 0.139 0.000 0.811 186 E CB -0.230 29.603 29.700 0.222 0.000 0.746 186 E HN 0.631 nan 8.360 nan 0.000 0.466 187 R N 0.041 120.599 120.500 0.096 0.000 2.275 187 R HA 0.122 4.462 4.340 0.000 0.000 0.199 187 R C 2.070 178.416 176.300 0.076 0.000 0.989 187 R CA 0.138 56.286 56.100 0.081 0.000 1.016 187 R CB 0.097 30.444 30.300 0.078 0.000 0.918 187 R HN 0.100 nan 8.270 nan 0.000 0.473 188 L N 0.363 121.629 121.223 0.071 0.000 2.558 188 L HA 0.087 4.427 4.340 0.000 0.000 0.225 188 L C 0.644 177.548 176.870 0.057 0.000 1.128 188 L CA -0.018 54.861 54.840 0.064 0.000 0.868 188 L CB -0.027 42.064 42.059 0.053 0.000 1.006 188 L HN 0.007 nan 8.230 nan 0.000 0.454 189 R N 0.252 120.789 120.500 0.060 0.000 2.679 189 R HA -0.074 4.266 4.340 0.000 0.000 0.268 189 R C 1.133 177.458 176.300 0.042 0.000 1.044 189 R CA -0.052 56.079 56.100 0.051 0.000 1.105 189 R CB 0.544 30.876 30.300 0.054 0.000 0.989 189 R HN 0.010 nan 8.270 nan 0.000 0.447 190 M N 2.404 122.024 119.600 0.034 0.000 2.149 190 M HA -0.192 4.288 4.480 0.000 0.000 0.261 190 M C 1.666 177.982 176.300 0.027 0.000 1.064 190 M CA 1.856 57.173 55.300 0.028 0.000 1.102 190 M CB -0.205 32.408 32.600 0.021 0.000 1.369 190 M HN 0.628 nan 8.290 nan 0.000 0.408 191 S N -0.068 115.644 115.700 0.021 0.000 2.359 191 S HA -0.230 4.240 4.470 0.000 0.000 0.223 191 S C 2.099 176.702 174.600 0.006 0.000 1.039 191 S CA 1.855 60.059 58.200 0.007 0.000 1.042 191 S CB -0.566 62.632 63.200 -0.005 0.000 0.915 191 S HN 0.562 nan 8.310 nan 0.000 0.439 192 R N 0.391 120.899 120.500 0.014 0.000 2.127 192 R HA 0.077 4.418 4.340 0.000 0.000 0.217 192 R C 2.481 178.811 176.300 0.049 0.000 1.074 192 R CA 0.540 56.650 56.100 0.017 0.000 0.991 192 R CB -0.024 30.287 30.300 0.019 0.000 0.895 192 R HN 0.341 nan 8.270 nan 0.000 0.450 193 Q N 0.559 120.406 119.800 0.078 0.000 2.079 193 Q HA -0.184 4.156 4.340 0.000 0.000 0.200 193 Q C 1.816 177.908 176.000 0.153 0.000 0.974 193 Q CA 1.259 57.154 55.803 0.153 0.000 0.840 193 Q CB -0.134 28.677 28.738 0.121 0.000 0.898 193 Q HN 0.242 nan 8.270 nan 0.000 0.430 194 K N 0.656 121.105 120.400 0.081 0.000 2.074 194 K HA -0.271 4.049 4.320 0.000 0.000 0.209 194 K C 2.110 178.743 176.600 0.054 0.000 1.048 194 K CA 1.722 58.046 56.287 0.062 0.000 0.926 194 K CB 0.102 32.622 32.500 0.034 0.000 0.713 194 K HN 0.015 nan 8.250 nan 0.000 0.444 195 Q N 0.909 120.730 119.800 0.035 0.000 1.967 195 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 195 Q C 2.067 178.066 176.000 -0.002 0.000 0.985 195 Q CA 2.027 57.836 55.803 0.010 0.000 0.839 195 Q CB -0.246 28.488 28.738 -0.006 0.000 0.906 195 Q HN 0.252 nan 8.270 nan 0.000 0.423 196 R N -1.444 119.047 120.500 -0.014 0.000 2.152 196 R HA -0.139 4.201 4.340 0.000 0.000 0.232 196 R C 0.556 176.716 176.300 -0.233 0.000 1.117 196 R CA 1.574 57.602 56.100 -0.120 0.000 0.981 196 R CB -0.089 30.125 30.300 -0.142 0.000 0.870 196 R HN 0.439 nan 8.270 nan 0.000 0.451 197 H N -0.511 118.560 119.070 0.003 0.000 2.469 197 H HA 0.104 4.660 4.556 0.000 0.000 0.286 197 H C 0.493 175.822 175.328 0.001 0.000 1.106 197 H CA -0.289 55.761 56.048 0.003 0.000 1.055 197 H CB 0.529 30.294 29.762 0.005 0.000 1.618 197 H HN 0.228 nan 8.280 nan 0.000 0.559 198 D N 1.038 121.477 120.400 0.066 0.000 2.104 198 D HA -0.182 4.458 4.640 0.000 0.000 0.194 198 D C 2.241 178.565 176.300 0.039 0.000 0.994 198 D CA 1.318 55.344 54.000 0.044 0.000 0.830 198 D CB 0.338 41.148 40.800 0.017 0.000 0.959 198 D HN 0.488 nan 8.370 nan 0.000 0.452 199 A N 0.850 123.687 122.820 0.029 0.000 1.902 199 A HA -0.161 4.159 4.320 0.000 0.000 0.217 199 A C 2.259 179.865 177.584 0.037 0.000 1.181 199 A CA 1.359 53.410 52.037 0.023 0.000 0.623 199 A CB -0.740 18.267 19.000 0.010 0.000 0.818 199 A HN 0.387 nan 8.150 nan 0.000 0.443 200 L N -0.068 121.194 121.223 0.065 0.000 2.056 200 L HA -0.059 4.281 4.340 0.000 0.000 0.207 200 L C 2.123 179.022 176.870 0.048 0.000 1.078 200 L CA 1.776 56.659 54.840 0.071 0.000 0.749 200 L CB -0.404 41.735 42.059 0.133 0.000 0.901 200 L HN 0.412 nan 8.230 nan 0.000 0.433 201 I N -0.884 119.718 120.570 0.054 0.000 2.394 201 I HA -0.224 3.946 4.170 0.000 0.000 0.251 201 I C 2.317 178.446 176.117 0.021 0.000 1.136 201 I CA 0.930 62.248 61.300 0.031 0.000 1.425 201 I CB -0.517 37.503 38.000 0.034 0.000 1.079 201 I HN 0.267 nan 8.210 nan 0.000 0.425 202 S N 1.135 116.849 115.700 0.023 0.000 2.354 202 S HA -0.173 4.297 4.470 0.000 0.000 0.219 202 S C 1.996 176.603 174.600 0.012 0.000 1.035 202 S CA 1.217 59.427 58.200 0.015 0.000 1.037 202 S CB -0.222 62.986 63.200 0.014 0.000 0.956 202 S HN 0.325 nan 8.310 nan 0.000 0.428 203 K N 1.342 121.750 120.400 0.014 0.000 2.089 203 K HA -0.068 4.252 4.320 0.000 0.000 0.210 203 K C 2.028 178.634 176.600 0.009 0.000 1.048 203 K CA 1.037 57.330 56.287 0.011 0.000 0.926 203 K CB -0.906 31.602 32.500 0.014 0.000 0.714 203 K HN 0.390 nan 8.250 nan 0.000 0.448 204 L N 0.202 121.431 121.223 0.009 0.000 2.201 204 L HA -0.117 4.224 4.340 0.000 0.000 0.212 204 L C 2.002 178.874 176.870 0.003 0.000 1.105 204 L CA 0.749 55.592 54.840 0.004 0.000 0.775 204 L CB -0.199 41.861 42.059 0.001 0.000 0.913 204 L HN 0.074 nan 8.230 nan 0.000 0.440 205 L N -0.733 120.493 121.223 0.005 0.000 2.700 205 L HA 0.266 4.607 4.340 0.000 0.000 0.234 205 L C 1.121 177.993 176.870 0.004 0.000 1.156 205 L CA -0.532 54.310 54.840 0.004 0.000 0.946 205 L CB 0.103 42.164 42.059 0.005 0.000 1.216 205 L HN 0.087 nan 8.230 nan 0.000 0.493 206 A N 0.000 122.822 122.820 0.004 0.000 2.254 206 A HA 0.000 4.320 4.320 0.000 0.000 0.244 206 A CA 0.000 52.039 52.037 0.004 0.000 0.836 206 A CB 0.000 19.003 19.000 0.004 0.000 0.831 206 A HN 0.000 nan 8.150 nan 0.000 0.486