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 2v2g_1_A DATA FIRST_RESID 2 DATA SEQUENCE GITLGEVFPN FEADSTIGKL KFHDWLGNSW GVLFSHPRDF TPVSTTELGR DATA SEQUENCE VIQLEGDFKK RGVKLIALSC DNVADHKEWS EDVKCLSGVK GDMPYPIIAD DATA SEQUENCE ETRELAVKLG MVDPDERTST GMPLTCRAVF IIGPDKKLKL SILYPATTGR DATA SEQUENCE NFSEILRVID SLQLTAQKKV ATPADWQPGD RCMVVPGVSA EEAKTLFPNM DATA SEQUENCE EVKAVPSGKG YLRYTPQPKS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.888 174.900 -0.019 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 I N 1.142 121.724 120.570 0.019 0.000 2.465 3 I HA 0.692 4.862 4.170 0.000 0.000 0.291 3 I C 0.483 176.659 176.117 0.098 0.000 1.014 3 I CA -0.573 60.729 61.300 0.005 0.000 1.093 3 I CB 2.111 40.043 38.000 -0.113 0.000 1.267 3 I HN 0.805 nan 8.210 nan 0.000 0.431 4 T N 4.946 119.547 114.554 0.078 0.000 2.944 4 T HA 0.529 4.879 4.350 0.000 0.000 0.284 4 T C 0.119 174.890 174.700 0.119 0.000 1.010 4 T CA -0.908 61.248 62.100 0.095 0.000 1.025 4 T CB 1.230 70.135 68.868 0.062 0.000 1.079 4 T HN 0.473 nan 8.240 nan 0.000 0.516 5 L N 1.538 122.831 121.223 0.116 0.000 2.485 5 L HA 0.397 4.737 4.340 0.000 0.000 0.275 5 L C 1.797 178.726 176.870 0.098 0.000 1.207 5 L CA 0.787 55.701 54.840 0.123 0.000 0.855 5 L CB -0.095 42.027 42.059 0.105 0.000 1.114 5 L HN 1.228 nan 8.230 nan 0.000 0.485 6 G N 1.568 110.430 108.800 0.104 0.000 2.205 6 G HA2 -0.241 3.719 3.960 0.000 0.000 0.261 6 G HA3 -0.241 3.719 3.960 0.000 0.000 0.261 6 G C 0.268 175.216 174.900 0.079 0.000 0.980 6 G CA -0.124 45.024 45.100 0.079 0.000 0.632 6 G HN 0.654 nan 8.290 nan 0.000 0.533 7 E N 0.154 120.411 120.200 0.095 0.000 2.383 7 E HA 0.390 4.740 4.350 0.000 0.000 0.264 7 E C 0.615 177.286 176.600 0.118 0.000 1.050 7 E CA -0.433 56.017 56.400 0.082 0.000 0.896 7 E CB 1.492 31.227 29.700 0.059 0.000 0.982 7 E HN 0.114 nan 8.360 nan 0.000 0.424 8 V N 4.229 124.207 119.914 0.106 0.000 2.485 8 V HA -0.087 4.033 4.120 0.000 0.000 0.287 8 V C 0.227 176.453 176.094 0.220 0.000 1.022 8 V CA 0.338 62.736 62.300 0.162 0.000 1.067 8 V CB -0.469 31.445 31.823 0.152 0.000 0.967 8 V HN 0.491 nan 8.190 nan 0.000 0.479 9 F N 8.696 128.755 119.950 0.182 0.000 2.572 9 F HA 0.243 4.771 4.527 0.000 0.000 0.370 9 F C -1.383 174.606 175.800 0.316 0.000 1.103 9 F CA -1.755 56.376 58.000 0.218 0.000 1.286 9 F CB 0.559 39.737 39.000 0.297 0.000 1.105 9 F HN 0.379 nan 8.300 nan 0.000 0.583 10 P HA -0.104 nan 4.420 nan 0.000 0.264 10 P C -0.731 176.703 177.300 0.223 0.000 1.183 10 P CA 0.126 63.256 63.100 0.051 0.000 0.763 10 P CB 0.405 32.054 31.700 -0.086 0.000 0.807 11 N N 3.182 121.824 118.700 -0.096 0.000 3.245 11 N HA 0.091 4.831 4.740 0.000 0.000 0.296 11 N C -0.566 174.880 175.510 -0.107 0.000 1.254 11 N CA -0.510 52.321 53.050 -0.366 0.000 1.190 11 N CB -1.153 36.842 38.487 -0.820 0.000 1.460 11 N HN 0.204 nan 8.380 nan 0.000 0.538 12 F N -0.369 119.619 119.950 0.064 0.000 2.406 12 F HA 0.493 5.020 4.527 0.000 0.000 0.327 12 F C 0.255 176.091 175.800 0.059 0.000 1.153 12 F CA -0.908 57.102 58.000 0.016 0.000 1.218 12 F CB 0.631 39.605 39.000 -0.043 0.000 1.215 12 F HN 0.045 nan 8.300 nan 0.000 0.570 13 E N 1.624 121.982 120.200 0.263 0.000 2.133 13 E HA 0.658 5.008 4.350 0.000 0.000 0.274 13 E C -0.923 175.831 176.600 0.256 0.000 0.930 13 E CA -0.968 55.541 56.400 0.181 0.000 0.770 13 E CB 1.682 31.437 29.700 0.092 0.000 1.104 13 E HN 0.876 nan 8.360 nan 0.000 0.403 14 A N 3.101 126.072 122.820 0.252 0.000 2.539 14 A HA 0.398 4.718 4.320 0.000 0.000 0.296 14 A C -1.088 176.562 177.584 0.111 0.000 1.073 14 A CA -0.845 51.303 52.037 0.184 0.000 0.700 14 A CB 1.721 20.869 19.000 0.246 0.000 1.296 14 A HN 0.552 nan 8.150 nan 0.000 0.405 15 D N 0.465 120.908 120.400 0.070 0.000 2.329 15 D HA 0.629 5.269 4.640 0.000 0.000 0.246 15 D C 0.267 176.608 176.300 0.069 0.000 1.111 15 D CA 1.039 55.074 54.000 0.058 0.000 0.941 15 D CB 1.332 42.156 40.800 0.040 0.000 1.169 15 D HN 0.845 nan 8.370 nan 0.000 0.441 16 S N -1.009 114.732 115.700 0.069 0.000 2.643 16 S HA 0.237 4.708 4.470 0.000 0.000 0.270 16 S C 0.858 175.512 174.600 0.090 0.000 1.166 16 S CA -0.005 58.243 58.200 0.080 0.000 0.815 16 S CB 0.737 63.949 63.200 0.020 0.000 1.139 16 S HN 0.385 nan 8.310 nan 0.000 0.472 17 T N -0.579 114.035 114.554 0.101 0.000 2.977 17 T HA -0.025 4.325 4.350 0.000 0.000 0.271 17 T C 1.517 176.251 174.700 0.057 0.000 1.105 17 T CA 1.357 63.507 62.100 0.083 0.000 1.116 17 T CB -1.074 67.835 68.868 0.069 0.000 0.878 17 T HN 1.022 nan 8.240 nan 0.000 0.509 18 I N -2.102 118.501 120.570 0.055 0.000 3.914 18 I HA 0.637 4.807 4.170 0.000 0.000 0.333 18 I C 0.871 177.027 176.117 0.065 0.000 1.449 18 I CA -0.383 60.956 61.300 0.065 0.000 1.135 18 I CB -0.545 37.512 38.000 0.096 0.000 1.073 18 I HN 0.393 nan 8.210 nan 0.000 0.401 19 G N 1.990 110.824 108.800 0.057 0.000 2.660 19 G HA2 -0.176 3.784 3.960 0.000 0.000 0.247 19 G HA3 -0.176 3.784 3.960 0.000 0.000 0.247 19 G C -0.735 174.197 174.900 0.055 0.000 1.328 19 G CA -0.719 44.413 45.100 0.053 0.000 0.884 19 G HN 0.401 nan 8.290 nan 0.000 0.531 20 K N -0.019 120.413 120.400 0.054 0.000 2.326 20 K HA 0.486 4.806 4.320 0.000 0.000 0.275 20 K C 0.171 176.811 176.600 0.066 0.000 1.018 20 K CA 0.252 56.573 56.287 0.058 0.000 0.962 20 K CB 0.729 33.260 32.500 0.051 0.000 0.953 20 K HN 0.884 nan 8.250 nan 0.000 0.475 21 L N -0.708 120.557 121.223 0.071 0.000 2.415 21 L HA 0.631 4.971 4.340 0.000 0.000 0.256 21 L C -1.125 175.784 176.870 0.065 0.000 1.010 21 L CA -1.005 53.881 54.840 0.077 0.000 0.826 21 L CB 1.553 43.643 42.059 0.052 0.000 1.405 21 L HN 0.281 nan 8.230 nan 0.000 0.410 22 K N 0.806 121.241 120.400 0.059 0.000 2.358 22 K HA 0.411 4.731 4.320 0.000 0.000 0.260 22 K C 0.090 176.691 176.600 0.002 0.000 0.956 22 K CA -0.572 55.720 56.287 0.009 0.000 0.834 22 K CB 0.985 33.494 32.500 0.015 0.000 1.102 22 K HN 0.576 nan 8.250 nan 0.000 0.431 23 F N 3.841 123.576 119.950 -0.358 0.000 2.095 23 F HA -0.177 4.350 4.527 0.000 0.000 0.298 23 F C 1.408 177.267 175.800 0.098 0.000 1.104 23 F CA 1.985 59.776 58.000 -0.348 0.000 1.232 23 F CB -0.024 38.337 39.000 -1.066 0.000 0.987 23 F HN 0.818 nan 8.300 nan 0.000 0.475 24 H N -1.140 117.821 119.070 -0.182 0.000 2.421 24 H HA -0.146 4.410 4.556 0.000 0.000 0.298 24 H C 1.577 176.801 175.328 -0.173 0.000 1.087 24 H CA 0.852 56.780 56.048 -0.201 0.000 1.330 24 H CB -0.010 29.711 29.762 -0.068 0.000 1.388 24 H HN 0.280 nan 8.280 nan 0.000 0.526 25 D N 0.148 120.569 120.400 0.036 0.000 2.123 25 D HA -0.143 4.497 4.640 0.000 0.000 0.200 25 D C 1.919 178.210 176.300 -0.014 0.000 0.976 25 D CA 0.658 54.664 54.000 0.010 0.000 0.831 25 D CB -0.524 40.299 40.800 0.039 0.000 0.974 25 D HN 0.446 nan 8.370 nan 0.000 0.469 26 W N 1.213 122.421 121.300 -0.153 0.000 2.379 26 W HA -0.109 4.551 4.660 0.001 0.000 0.307 26 W C 2.014 178.411 176.519 -0.204 0.000 1.200 26 W CA 0.792 58.054 57.345 -0.139 0.000 1.297 26 W CB -0.423 28.980 29.460 -0.096 0.000 1.140 26 W HN -0.042 nan 8.180 nan 0.000 0.507 27 L N 1.202 122.241 121.223 -0.307 0.000 2.027 27 L HA 0.176 4.517 4.340 0.000 0.000 0.206 27 L C 1.868 178.477 176.870 -0.435 0.000 1.074 27 L CA 2.351 56.867 54.840 -0.540 0.000 0.745 27 L CB -1.327 40.382 42.059 -0.583 0.000 0.898 27 L HN 0.340 nan 8.230 nan 0.000 0.433 28 G N -0.283 108.332 108.800 -0.309 0.000 2.575 28 G HA2 -0.454 3.506 3.960 0.000 0.000 0.267 28 G HA3 -0.454 3.506 3.960 0.000 0.000 0.267 28 G C 0.135 174.901 174.900 -0.224 0.000 1.264 28 G CA 0.318 45.280 45.100 -0.231 0.000 0.935 28 G HN 0.627 nan 8.290 nan 0.000 0.568 29 N N 0.621 119.217 118.700 -0.173 0.000 3.259 29 N HA 0.442 5.182 4.740 0.000 0.000 0.308 29 N C -0.197 175.228 175.510 -0.141 0.000 1.334 29 N CA 0.998 53.956 53.050 -0.153 0.000 1.202 29 N CB -0.109 38.314 38.487 -0.106 0.000 1.485 29 N HN 0.809 nan 8.380 nan 0.000 0.549 30 S N 0.065 115.659 115.700 -0.176 0.000 2.569 30 S HA 0.480 4.950 4.470 0.000 0.000 0.280 30 S C -1.072 173.458 174.600 -0.117 0.000 1.111 30 S CA -0.750 57.391 58.200 -0.100 0.000 0.887 30 S CB 0.406 63.533 63.200 -0.121 0.000 1.095 30 S HN 0.322 nan 8.310 nan 0.000 0.476 31 W N 1.747 123.026 121.300 -0.034 0.000 2.158 31 W HA 0.524 5.185 4.660 0.000 0.000 0.339 31 W C 0.978 177.514 176.519 0.028 0.000 1.294 31 W CA 0.687 58.039 57.345 0.012 0.000 1.231 31 W CB 0.481 29.969 29.460 0.046 0.000 1.143 31 W HN 0.819 nan 8.180 nan 0.000 0.571 32 G N 0.246 109.232 108.800 0.309 0.000 2.660 32 G HA2 0.627 4.587 3.960 0.000 0.000 0.294 32 G HA3 0.627 4.587 3.960 0.000 0.000 0.294 32 G C -2.247 172.848 174.900 0.325 0.000 1.369 32 G CA -0.842 44.432 45.100 0.290 0.000 0.912 32 G HN 0.278 nan 8.290 nan 0.000 0.479 33 V N 1.608 121.712 119.914 0.317 0.000 2.447 33 V HA 0.418 4.538 4.120 0.000 0.000 0.292 33 V C -0.755 175.545 176.094 0.342 0.000 1.021 33 V CA -0.679 61.791 62.300 0.283 0.000 0.850 33 V CB 1.332 33.261 31.823 0.177 0.000 1.005 33 V HN 0.728 nan 8.190 nan 0.000 0.426 34 L N 7.651 129.068 121.223 0.323 0.000 2.275 34 L HA 0.792 5.132 4.340 0.000 0.000 0.288 34 L C -0.786 176.327 176.870 0.405 0.000 1.046 34 L CA 0.014 55.030 54.840 0.293 0.000 0.805 34 L CB 0.813 42.955 42.059 0.139 0.000 1.193 34 L HN 0.559 nan 8.230 nan 0.000 0.426 35 F N 2.513 122.520 119.950 0.094 0.000 2.578 35 F HA 0.877 5.404 4.527 0.000 0.000 0.311 35 F C -0.364 175.500 175.800 0.107 0.000 1.094 35 F CA -0.811 57.244 58.000 0.091 0.000 0.923 35 F CB 1.004 40.061 39.000 0.095 0.000 1.230 35 F HN 0.547 nan 8.300 nan 0.000 0.450 36 S N 1.858 117.652 115.700 0.157 0.000 2.664 36 S HA 0.803 5.273 4.470 0.000 0.000 0.304 36 S C -1.171 173.541 174.600 0.187 0.000 1.099 36 S CA -0.496 57.733 58.200 0.048 0.000 1.003 36 S CB 1.661 64.881 63.200 0.033 0.000 1.092 36 S HN 1.186 nan 8.310 nan 0.000 0.525 37 H N -1.707 117.389 119.070 0.044 0.000 3.016 37 H HA 0.477 5.033 4.556 0.000 0.000 0.362 37 H C -3.194 172.148 175.328 0.023 0.000 1.233 37 H CA -1.857 54.238 56.048 0.078 0.000 1.124 37 H CB 0.706 30.551 29.762 0.138 0.000 1.850 37 H HN 0.318 nan 8.280 nan 0.000 0.549 38 P HA -0.004 nan 4.420 nan 0.000 0.216 38 P C 0.101 177.342 177.300 -0.098 0.000 1.153 38 P CA 1.250 64.328 63.100 -0.037 0.000 0.844 38 P CB 0.407 32.123 31.700 0.028 0.000 0.787 39 R N -1.068 119.411 120.500 -0.034 0.000 2.561 39 R HA 0.277 4.617 4.340 0.000 0.000 0.266 39 R C -1.519 174.643 176.300 -0.229 0.000 1.091 39 R CA -0.553 55.486 56.100 -0.102 0.000 0.927 39 R CB 0.530 30.789 30.300 -0.067 0.000 1.240 39 R HN -0.256 nan 8.270 nan 0.000 0.449 40 D N 3.006 123.144 120.400 -0.438 0.000 2.378 40 D HA 0.150 4.790 4.640 0.000 0.000 0.238 40 D C 0.095 175.787 176.300 -1.015 0.000 1.180 40 D CA 0.683 53.902 54.000 -1.301 0.000 0.895 40 D CB 0.090 40.324 40.800 -0.944 0.000 1.192 40 D HN 0.522 nan 8.370 nan 0.000 0.438 41 F N -1.891 117.171 119.950 -1.481 0.000 3.091 41 F HA -0.233 4.294 4.527 0.000 0.000 0.288 41 F C 0.645 176.321 175.800 -0.207 0.000 0.907 41 F CA 0.692 58.403 58.000 -0.482 0.000 1.028 41 F CB -2.565 36.317 39.000 -0.195 0.000 1.022 41 F HN 0.259 nan 8.300 nan 0.000 0.665 42 T N -3.001 111.499 114.554 -0.090 0.000 2.907 42 T HA 0.654 5.004 4.350 0.000 0.000 0.292 42 T C -1.454 173.336 174.700 0.149 0.000 1.043 42 T CA -1.622 60.507 62.100 0.049 0.000 1.003 42 T CB 3.371 72.246 68.868 0.012 0.000 1.084 42 T HN -0.192 nan 8.240 nan 0.000 0.483 43 P HA -0.029 nan 4.420 nan 0.000 0.214 43 P C 1.760 179.159 177.300 0.165 0.000 1.162 43 P CA 0.602 63.797 63.100 0.159 0.000 0.874 43 P CB -0.191 31.578 31.700 0.116 0.000 0.784 44 V N 0.817 120.817 119.914 0.143 0.000 2.332 44 V HA -0.226 3.894 4.120 0.000 0.000 0.248 44 V C 2.745 178.954 176.094 0.191 0.000 1.055 44 V CA 2.464 64.855 62.300 0.151 0.000 1.038 44 V CB -1.629 30.275 31.823 0.134 0.000 0.651 44 V HN 0.158 nan 8.190 nan 0.000 0.450 45 S N -0.266 115.562 115.700 0.215 0.000 2.383 45 S HA -0.224 4.246 4.470 0.000 0.000 0.229 45 S C 2.053 176.861 174.600 0.347 0.000 1.030 45 S CA 2.030 60.387 58.200 0.262 0.000 1.002 45 S CB -0.445 62.879 63.200 0.207 0.000 0.829 45 S HN 0.736 nan 8.310 nan 0.000 0.467 46 T N 1.919 116.716 114.554 0.405 0.000 2.737 46 T HA -0.120 4.230 4.350 0.000 0.000 0.265 46 T C 2.435 177.197 174.700 0.104 0.000 1.038 46 T CA 1.786 64.055 62.100 0.282 0.000 1.144 46 T CB -0.949 68.111 68.868 0.320 0.000 0.866 46 T HN 0.768 nan 8.240 nan 0.000 0.434 47 T N 1.165 115.795 114.554 0.128 0.000 2.759 47 T HA -0.147 4.203 4.350 0.000 0.000 0.269 47 T C 1.748 176.503 174.700 0.091 0.000 1.042 47 T CA 1.416 63.572 62.100 0.093 0.000 1.140 47 T CB -0.415 68.516 68.868 0.105 0.000 0.864 47 T HN 0.482 nan 8.240 nan 0.000 0.455 48 E N 0.687 120.973 120.200 0.143 0.000 2.028 48 E HA 0.010 4.360 4.350 0.000 0.000 0.191 48 E C 2.188 178.779 176.600 -0.016 0.000 0.988 48 E CA 1.015 57.520 56.400 0.175 0.000 0.799 48 E CB -0.240 29.661 29.700 0.335 0.000 0.755 48 E HN 0.331 nan 8.360 nan 0.000 0.447 49 L N 0.459 121.700 121.223 0.030 0.000 2.131 49 L HA -0.083 4.257 4.340 0.000 0.000 0.210 49 L C 2.350 179.197 176.870 -0.038 0.000 1.092 49 L CA 1.683 56.530 54.840 0.011 0.000 0.759 49 L CB -0.810 41.223 42.059 -0.043 0.000 0.903 49 L HN 0.173 nan 8.230 nan 0.000 0.435 50 G N -1.198 107.556 108.800 -0.076 0.000 2.408 50 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 50 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 50 G C 1.796 176.662 174.900 -0.057 0.000 1.150 50 G CA 0.611 45.669 45.100 -0.071 0.000 0.776 50 G HN 0.207 nan 8.290 nan 0.000 0.542 51 R N 0.514 120.973 120.500 -0.068 0.000 2.091 51 R HA -0.039 4.301 4.340 0.000 0.000 0.238 51 R C 2.589 178.788 176.300 -0.168 0.000 1.136 51 R CA 1.560 57.612 56.100 -0.080 0.000 0.959 51 R CB -1.019 29.270 30.300 -0.018 0.000 0.856 51 R HN 0.223 nan 8.270 nan 0.000 0.437 52 V N 0.826 120.524 119.914 -0.361 0.000 2.343 52 V HA -0.249 3.871 4.120 0.000 0.000 0.247 52 V C 2.328 178.395 176.094 -0.045 0.000 1.051 52 V CA 2.054 64.109 62.300 -0.409 0.000 1.036 52 V CB -0.465 30.878 31.823 -0.800 0.000 0.654 52 V HN 0.304 nan 8.190 nan 0.000 0.451 53 I N -0.164 120.442 120.570 0.061 0.000 2.163 53 I HA -0.364 3.806 4.170 0.000 0.000 0.243 53 I C 2.701 178.836 176.117 0.030 0.000 1.085 53 I CA 1.827 63.164 61.300 0.061 0.000 1.347 53 I CB -0.551 37.439 38.000 -0.017 0.000 1.044 53 I HN 0.379 nan 8.210 nan 0.000 0.408 54 Q N 0.425 120.228 119.800 0.006 0.000 2.181 54 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 54 Q C 1.949 177.970 176.000 0.035 0.000 0.980 54 Q CA 1.265 57.075 55.803 0.012 0.000 0.862 54 Q CB -0.095 28.645 28.738 0.003 0.000 0.905 54 Q HN 0.558 nan 8.270 nan 0.000 0.429 55 L N 0.622 121.885 121.223 0.066 0.000 2.628 55 L HA 0.009 4.349 4.340 0.000 0.000 0.229 55 L C 1.919 178.932 176.870 0.239 0.000 1.137 55 L CA -0.111 54.804 54.840 0.125 0.000 0.909 55 L CB -0.023 42.149 42.059 0.188 0.000 1.137 55 L HN 0.204 nan 8.230 nan 0.000 0.470 56 E N 0.941 121.251 120.200 0.183 0.000 2.110 56 E HA -0.178 4.172 4.350 0.000 0.000 0.193 56 E C 2.101 178.817 176.600 0.194 0.000 0.988 56 E CA 1.700 58.230 56.400 0.216 0.000 0.804 56 E CB -0.549 29.236 29.700 0.142 0.000 0.745 56 E HN 0.250 nan 8.360 nan 0.000 0.458 57 G N 0.393 109.260 108.800 0.112 0.000 2.432 57 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 57 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 57 G C 1.242 176.169 174.900 0.045 0.000 1.135 57 G CA 0.945 46.087 45.100 0.070 0.000 0.767 57 G HN 0.263 nan 8.290 nan 0.000 0.550 58 D N 0.327 120.735 120.400 0.013 0.000 2.144 58 D HA -0.056 4.584 4.640 0.000 0.000 0.200 58 D C 2.113 178.315 176.300 -0.163 0.000 0.978 58 D CA 0.596 54.527 54.000 -0.115 0.000 0.833 58 D CB -0.249 40.419 40.800 -0.219 0.000 0.961 58 D HN 0.366 nan 8.370 nan 0.000 0.470 59 F N 1.378 121.324 119.950 -0.007 0.000 2.163 59 F HA -0.035 4.493 4.527 0.001 0.000 0.297 59 F C 2.478 178.286 175.800 0.014 0.000 1.094 59 F CA 0.804 58.807 58.000 0.005 0.000 1.290 59 F CB -0.187 38.824 39.000 0.017 0.000 1.017 59 F HN -0.186 nan 8.300 nan 0.000 0.483 60 K N 0.586 121.107 120.400 0.202 0.000 2.057 60 K HA -0.187 4.133 4.320 0.000 0.000 0.207 60 K C 2.098 178.736 176.600 0.063 0.000 1.049 60 K CA 1.217 57.575 56.287 0.118 0.000 0.931 60 K CB -0.010 32.546 32.500 0.093 0.000 0.714 60 K HN -0.005 nan 8.250 nan 0.000 0.440 61 K N 0.502 120.921 120.400 0.031 0.000 2.152 61 K HA -0.158 4.162 4.320 0.000 0.000 0.206 61 K C 1.854 178.448 176.600 -0.011 0.000 1.048 61 K CA 1.332 57.618 56.287 -0.001 0.000 0.933 61 K CB -0.100 32.384 32.500 -0.028 0.000 0.721 61 K HN 0.247 nan 8.250 nan 0.000 0.447 62 R N -0.509 119.982 120.500 -0.015 0.000 2.317 62 R HA 0.066 4.406 4.340 0.000 0.000 0.208 62 R C 0.778 177.079 176.300 0.002 0.000 0.914 62 R CA 0.449 56.524 56.100 -0.042 0.000 1.060 62 R CB 0.341 30.581 30.300 -0.100 0.000 1.015 62 R HN 0.283 nan 8.270 nan 0.000 0.498 63 G N 1.079 109.910 108.800 0.052 0.000 2.221 63 G HA2 -0.244 3.716 3.960 0.000 0.000 0.265 63 G HA3 -0.244 3.716 3.960 0.000 0.000 0.265 63 G C -0.088 174.900 174.900 0.148 0.000 1.041 63 G CA 0.108 45.261 45.100 0.088 0.000 0.807 63 G HN 0.158 nan 8.290 nan 0.000 0.502 64 V N 0.695 120.716 119.914 0.178 0.000 2.347 64 V HA 0.353 4.473 4.120 0.000 0.000 0.280 64 V C 0.673 176.896 176.094 0.217 0.000 1.021 64 V CA -0.837 61.618 62.300 0.258 0.000 0.847 64 V CB 1.498 33.540 31.823 0.366 0.000 0.990 64 V HN 0.328 nan 8.190 nan 0.000 0.444 65 K N 5.177 125.671 120.400 0.156 0.000 2.322 65 K HA 0.533 4.853 4.320 0.000 0.000 0.283 65 K C -0.794 175.972 176.600 0.278 0.000 1.042 65 K CA -0.247 56.116 56.287 0.127 0.000 0.958 65 K CB 1.023 33.436 32.500 -0.145 0.000 0.984 65 K HN 0.486 nan 8.250 nan 0.000 0.473 66 L N 4.051 125.449 121.223 0.292 0.000 2.334 66 L HA 0.609 4.949 4.340 0.000 0.000 0.275 66 L C -0.290 176.825 176.870 0.410 0.000 1.036 66 L CA -0.774 54.214 54.840 0.248 0.000 0.807 66 L CB 1.165 43.206 42.059 -0.029 0.000 1.231 66 L HN 0.594 nan 8.230 nan 0.000 0.438 67 I N 1.747 122.464 120.570 0.246 0.000 2.649 67 I HA 0.604 4.774 4.170 0.000 0.000 0.289 67 I C -0.774 175.144 176.117 -0.332 0.000 1.222 67 I CA -0.186 61.106 61.300 -0.014 0.000 1.046 67 I CB 1.619 39.451 38.000 -0.281 0.000 1.272 67 I HN 0.707 nan 8.210 nan 0.000 0.425 68 A N 6.984 129.487 122.820 -0.528 0.000 2.256 68 A HA 0.928 5.248 4.320 0.000 0.000 0.318 68 A C -1.380 175.959 177.584 -0.409 0.000 1.103 68 A CA -0.593 50.913 52.037 -0.885 0.000 0.860 68 A CB 1.436 19.959 19.000 -0.795 0.000 1.182 68 A HN 0.800 nan 8.150 nan 0.000 0.501 69 L N 0.564 121.588 121.223 -0.332 0.000 2.588 69 L HA 0.582 4.922 4.340 0.000 0.000 0.263 69 L C -0.362 176.325 176.870 -0.304 0.000 0.935 69 L CA 0.098 54.799 54.840 -0.231 0.000 0.891 69 L CB 1.867 43.811 42.059 -0.191 0.000 1.318 69 L HN 1.125 nan 8.230 nan 0.000 0.409 70 S N 1.804 117.345 115.700 -0.265 0.000 2.720 70 S HA 0.435 4.905 4.470 0.000 0.000 0.287 70 S C 0.255 174.797 174.600 -0.097 0.000 1.168 70 S CA -0.537 57.467 58.200 -0.328 0.000 0.832 70 S CB 1.536 64.341 63.200 -0.658 0.000 1.166 70 S HN 0.699 nan 8.310 nan 0.000 0.493 71 C N 1.466 120.696 119.300 -0.116 0.000 2.576 71 C HA 0.293 4.753 4.460 0.000 0.000 0.267 71 C C 0.680 175.625 174.990 -0.075 0.000 1.364 71 C CA -0.464 58.505 59.018 -0.081 0.000 1.723 71 C CB -1.987 25.704 27.740 -0.082 0.000 1.778 71 C HN 0.665 nan 8.230 nan 0.000 0.572 72 D N 2.319 122.678 120.400 -0.068 0.000 2.377 72 D HA 0.105 4.745 4.640 0.000 0.000 0.245 72 D C 0.089 176.191 176.300 -0.331 0.000 1.196 72 D CA 0.335 54.244 54.000 -0.152 0.000 0.962 72 D CB 0.565 41.288 40.800 -0.128 0.000 1.127 72 D HN 0.456 nan 8.370 nan 0.000 0.471 73 N N -1.578 116.935 118.700 -0.312 0.000 2.445 73 N HA 0.015 4.755 4.740 0.000 0.000 0.264 73 N C 0.777 176.010 175.510 -0.462 0.000 1.227 73 N CA -0.591 52.285 53.050 -0.291 0.000 0.963 73 N CB 0.507 38.917 38.487 -0.128 0.000 1.188 73 N HN 0.065 nan 8.380 nan 0.000 0.491 74 V N -0.051 119.726 119.914 -0.229 0.000 2.407 74 V HA -0.204 3.916 4.120 0.000 0.000 0.248 74 V C 2.397 178.485 176.094 -0.010 0.000 1.055 74 V CA 2.302 64.551 62.300 -0.084 0.000 1.049 74 V CB -1.520 30.318 31.823 0.024 0.000 0.662 74 V HN 0.870 nan 8.190 nan 0.000 0.455 75 A N 0.021 122.835 122.820 -0.010 0.000 1.908 75 A HA -0.276 4.044 4.320 0.000 0.000 0.218 75 A C 1.999 179.642 177.584 0.099 0.000 1.181 75 A CA 2.190 54.255 52.037 0.047 0.000 0.627 75 A CB -0.664 18.359 19.000 0.039 0.000 0.818 75 A HN 0.521 nan 8.150 nan 0.000 0.445 76 D N -0.998 119.445 120.400 0.072 0.000 2.117 76 D HA -0.110 4.530 4.640 0.000 0.000 0.197 76 D C 1.696 178.094 176.300 0.164 0.000 0.987 76 D CA 1.417 55.523 54.000 0.176 0.000 0.829 76 D CB -0.545 40.330 40.800 0.126 0.000 0.961 76 D HN 0.760 nan 8.370 nan 0.000 0.460 77 H N 0.308 119.441 119.070 0.105 0.000 2.319 77 H HA -0.031 4.525 4.556 0.000 0.000 0.299 77 H C 2.066 177.456 175.328 0.104 0.000 1.092 77 H CA 0.950 57.085 56.048 0.145 0.000 1.302 77 H CB 0.284 30.117 29.762 0.119 0.000 1.373 77 H HN 0.045 nan 8.280 nan 0.000 0.497 78 K N 0.523 121.051 120.400 0.213 0.000 2.057 78 K HA -0.179 4.141 4.320 0.000 0.000 0.207 78 K C 2.223 178.895 176.600 0.120 0.000 1.049 78 K CA 1.337 57.697 56.287 0.122 0.000 0.931 78 K CB 0.020 32.577 32.500 0.095 0.000 0.714 78 K HN 0.360 nan 8.250 nan 0.000 0.440 79 E N -0.087 120.227 120.200 0.189 0.000 2.047 79 E HA -0.215 4.135 4.350 0.000 0.000 0.191 79 E C 1.819 178.583 176.600 0.273 0.000 0.987 79 E CA 1.025 57.579 56.400 0.257 0.000 0.799 79 E CB -0.132 29.813 29.700 0.409 0.000 0.752 79 E HN 0.374 nan 8.360 nan 0.000 0.449 80 W N 1.452 122.690 121.300 -0.103 0.000 2.374 80 W HA -0.088 4.572 4.660 0.000 0.000 0.288 80 W C 2.196 178.624 176.519 -0.151 0.000 1.218 80 W CA 1.496 58.623 57.345 -0.365 0.000 1.245 80 W CB -0.397 28.470 29.460 -0.988 0.000 1.126 80 W HN -0.017 nan 8.180 nan 0.000 0.545 81 S N 0.549 116.129 115.700 -0.201 0.000 2.400 81 S HA -0.207 4.263 4.470 0.000 0.000 0.232 81 S C 1.573 176.006 174.600 -0.278 0.000 1.025 81 S CA 1.604 59.593 58.200 -0.352 0.000 0.993 81 S CB -0.311 62.768 63.200 -0.202 0.000 0.808 81 S HN 0.283 nan 8.310 nan 0.000 0.478 82 E N 1.403 121.527 120.200 -0.127 0.000 2.106 82 E HA -0.111 4.239 4.350 0.000 0.000 0.192 82 E C 1.531 178.078 176.600 -0.088 0.000 0.984 82 E CA 0.897 57.252 56.400 -0.075 0.000 0.806 82 E CB -0.444 29.261 29.700 0.008 0.000 0.750 82 E HN 0.468 nan 8.360 nan 0.000 0.458 83 D N 0.165 120.508 120.400 -0.095 0.000 2.117 83 D HA -0.090 4.550 4.640 0.000 0.000 0.198 83 D C 2.135 178.309 176.300 -0.210 0.000 0.982 83 D CA 0.577 54.536 54.000 -0.069 0.000 0.828 83 D CB -0.210 40.648 40.800 0.097 0.000 0.967 83 D HN -0.006 nan 8.370 nan 0.000 0.464 84 V N 1.175 120.805 119.914 -0.473 0.000 2.295 84 V HA -0.265 3.855 4.120 0.000 0.000 0.246 84 V C 2.286 178.227 176.094 -0.256 0.000 1.049 84 V CA 1.652 63.671 62.300 -0.468 0.000 1.024 84 V CB -0.396 30.989 31.823 -0.731 0.000 0.648 84 V HN 0.182 nan 8.190 nan 0.000 0.447 85 K N -0.710 119.553 120.400 -0.228 0.000 2.032 85 K HA -0.252 4.068 4.320 0.000 0.000 0.209 85 K C 2.325 178.867 176.600 -0.097 0.000 1.048 85 K CA 1.809 58.008 56.287 -0.148 0.000 0.927 85 K CB -0.734 31.689 32.500 -0.128 0.000 0.712 85 K HN 0.566 nan 8.250 nan 0.000 0.441 86 C N 1.349 120.600 119.300 -0.082 0.000 2.413 86 C HA -0.127 4.333 4.460 0.000 0.000 0.277 86 C C 2.422 177.392 174.990 -0.034 0.000 1.228 86 C CA 0.660 59.653 59.018 -0.043 0.000 1.731 86 C CB -0.953 26.774 27.740 -0.022 0.000 2.042 86 C HN 0.476 nan 8.230 nan 0.000 0.468 87 L N 1.268 122.467 121.223 -0.041 0.000 2.141 87 L HA -0.080 4.260 4.340 0.000 0.000 0.209 87 L C 2.822 179.676 176.870 -0.027 0.000 1.094 87 L CA 2.255 57.082 54.840 -0.022 0.000 0.763 87 L CB -0.637 41.413 42.059 -0.015 0.000 0.908 87 L HN 0.701 nan 8.230 nan 0.000 0.437 88 S N -0.819 114.851 115.700 -0.049 0.000 2.423 88 S HA -0.087 4.383 4.470 0.000 0.000 0.231 88 S C 1.659 176.243 174.600 -0.027 0.000 1.014 88 S CA 0.972 59.147 58.200 -0.041 0.000 0.965 88 S CB -0.249 62.916 63.200 -0.059 0.000 0.785 88 S HN 0.610 nan 8.310 nan 0.000 0.495 89 G N 0.013 108.797 108.800 -0.027 0.000 2.184 89 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 89 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 89 G C 0.061 174.948 174.900 -0.021 0.000 0.975 89 G CA 0.235 45.324 45.100 -0.018 0.000 0.642 89 G HN 0.868 nan 8.290 nan 0.000 0.536 90 V N 1.913 121.809 119.914 -0.029 0.000 2.394 90 V HA 0.491 4.611 4.120 0.000 0.000 0.282 90 V C 0.366 176.438 176.094 -0.037 0.000 1.031 90 V CA -1.056 61.226 62.300 -0.029 0.000 0.881 90 V CB 1.707 33.512 31.823 -0.029 0.000 0.982 90 V HN 0.190 nan 8.190 nan 0.000 0.451 91 K N 3.255 123.638 120.400 -0.030 0.000 2.174 91 K HA 0.764 5.084 4.320 0.000 0.000 0.275 91 K C 0.425 177.004 176.600 -0.035 0.000 1.015 91 K CA 0.245 56.513 56.287 -0.031 0.000 0.933 91 K CB 1.493 33.980 32.500 -0.021 0.000 1.025 91 K HN 1.112 nan 8.250 nan 0.000 0.463 92 G N 2.070 110.845 108.800 -0.041 0.000 2.355 92 G HA2 -0.100 3.860 3.960 0.000 0.000 0.619 92 G HA3 -0.100 3.860 3.960 0.000 0.000 0.619 92 G C -1.522 173.342 174.900 -0.060 0.000 1.337 92 G CA -1.018 44.057 45.100 -0.041 0.000 0.993 92 G HN 0.440 nan 8.290 nan 0.000 0.599 93 D N 0.715 121.081 120.400 -0.056 0.000 2.382 93 D HA 0.371 5.011 4.640 0.000 0.000 0.240 93 D C 1.356 177.585 176.300 -0.118 0.000 1.146 93 D CA -0.038 53.918 54.000 -0.073 0.000 0.897 93 D CB 0.318 41.087 40.800 -0.051 0.000 1.197 93 D HN 0.322 nan 8.370 nan 0.000 0.432 94 M N 2.551 122.049 119.600 -0.171 0.000 2.290 94 M HA -0.011 4.469 4.480 0.000 0.000 0.356 94 M C -1.295 174.842 176.300 -0.271 0.000 1.448 94 M CA -0.759 54.360 55.300 -0.301 0.000 0.993 94 M CB -0.151 32.231 32.600 -0.364 0.000 1.934 94 M HN 0.211 nan 8.290 nan 0.000 0.461 95 P HA 0.037 nan 4.420 nan 0.000 0.249 95 P C -1.050 176.249 177.300 -0.001 0.000 1.229 95 P CA 0.788 63.824 63.100 -0.107 0.000 0.788 95 P CB 0.032 31.728 31.700 -0.006 0.000 1.072 96 Y N -2.649 117.676 120.300 0.042 0.000 2.571 96 Y HA 0.788 5.338 4.550 -0.000 0.000 0.341 96 Y C -3.137 172.785 175.900 0.037 0.000 1.076 96 Y CA -3.834 54.319 58.100 0.087 0.000 1.029 96 Y CB -0.314 38.207 38.460 0.101 0.000 1.308 96 Y HN -0.341 nan 8.280 nan 0.000 0.461 97 P HA 0.457 nan 4.420 nan 0.000 0.276 97 P C -0.866 176.472 177.300 0.063 0.000 1.252 97 P CA -0.300 62.848 63.100 0.080 0.000 0.802 97 P CB 1.240 32.937 31.700 -0.006 0.000 1.035 98 I N 1.320 121.873 120.570 -0.029 0.000 2.418 98 I HA 0.368 4.538 4.170 0.000 0.000 0.287 98 I C 0.185 176.242 176.117 -0.101 0.000 1.008 98 I CA -0.852 60.353 61.300 -0.158 0.000 1.104 98 I CB 1.342 39.115 38.000 -0.378 0.000 1.264 98 I HN 0.139 nan 8.210 nan 0.000 0.438 99 I N 4.890 125.404 120.570 -0.093 0.000 2.575 99 I HA 0.296 4.466 4.170 0.000 0.000 0.285 99 I C 0.702 176.916 176.117 0.162 0.000 1.085 99 I CA -0.067 61.240 61.300 0.012 0.000 1.403 99 I CB 1.265 39.238 38.000 -0.044 0.000 1.409 99 I HN 0.654 nan 8.210 nan 0.000 0.557 100 A N 4.353 127.279 122.820 0.177 0.000 2.341 100 A HA 0.270 4.590 4.320 0.000 0.000 0.326 100 A C -0.242 177.347 177.584 0.008 0.000 1.402 100 A CA -0.379 51.737 52.037 0.132 0.000 0.957 100 A CB 0.029 19.034 19.000 0.008 0.000 1.151 100 A HN 0.710 nan 8.150 nan 0.000 0.533 101 D N 2.490 122.872 120.400 -0.030 0.000 3.139 101 D HA 0.182 4.822 4.640 0.000 0.000 0.268 101 D C 0.949 177.205 176.300 -0.074 0.000 1.322 101 D CA 0.030 53.981 54.000 -0.083 0.000 0.940 101 D CB 0.119 40.841 40.800 -0.131 0.000 1.050 101 D HN 0.648 nan 8.370 nan 0.000 0.503 102 E N -0.858 119.306 120.200 -0.060 0.000 2.204 102 E HA -0.126 4.224 4.350 0.000 0.000 0.194 102 E C 1.648 178.216 176.600 -0.053 0.000 0.989 102 E CA 1.222 57.587 56.400 -0.058 0.000 0.824 102 E CB 0.121 29.789 29.700 -0.054 0.000 0.756 102 E HN 0.442 nan 8.360 nan 0.000 0.477 103 T N -1.834 112.688 114.554 -0.053 0.000 3.148 103 T HA 0.087 4.437 4.350 0.000 0.000 0.253 103 T C 0.751 175.416 174.700 -0.058 0.000 1.134 103 T CA -0.062 62.008 62.100 -0.049 0.000 1.051 103 T CB 0.113 68.954 68.868 -0.045 0.000 0.959 103 T HN -0.032 nan 8.240 nan 0.000 0.525 104 R N 0.265 120.723 120.500 -0.071 0.000 4.000 104 R HA -0.209 4.131 4.340 0.000 0.000 0.362 104 R C 1.065 177.310 176.300 -0.092 0.000 1.183 104 R CA 1.149 57.202 56.100 -0.079 0.000 1.011 104 R CB -2.434 27.830 30.300 -0.061 0.000 1.501 104 R HN 0.764 nan 8.270 nan 0.000 0.553 105 E N 0.591 120.732 120.200 -0.099 0.000 2.070 105 E HA -0.190 4.160 4.350 0.000 0.000 0.197 105 E C 1.423 177.929 176.600 -0.157 0.000 1.004 105 E CA 1.743 58.077 56.400 -0.110 0.000 0.805 105 E CB -0.111 29.529 29.700 -0.100 0.000 0.744 105 E HN 0.574 nan 8.360 nan 0.000 0.451 106 L N 0.025 121.119 121.223 -0.216 0.000 2.131 106 L HA -0.025 4.315 4.340 0.000 0.000 0.206 106 L C 2.653 179.394 176.870 -0.214 0.000 1.087 106 L CA 0.662 55.319 54.840 -0.304 0.000 0.767 106 L CB -0.416 41.354 42.059 -0.481 0.000 0.917 106 L HN 0.247 nan 8.230 nan 0.000 0.441 107 A N -0.079 122.650 122.820 -0.151 0.000 1.883 107 A HA -0.172 4.148 4.320 0.000 0.000 0.217 107 A C 2.306 179.848 177.584 -0.071 0.000 1.186 107 A CA 2.016 54.000 52.037 -0.088 0.000 0.624 107 A CB -0.781 18.176 19.000 -0.072 0.000 0.822 107 A HN 0.196 nan 8.150 nan 0.000 0.444 108 V N -0.136 119.729 119.914 -0.082 0.000 2.283 108 V HA -0.216 3.904 4.120 0.000 0.000 0.243 108 V C 2.506 178.549 176.094 -0.085 0.000 1.039 108 V CA 2.299 64.559 62.300 -0.067 0.000 1.016 108 V CB -0.666 31.120 31.823 -0.062 0.000 0.650 108 V HN 0.681 nan 8.190 nan 0.000 0.449 109 K N 0.094 120.419 120.400 -0.126 0.000 2.074 109 K HA -0.139 4.181 4.320 0.000 0.000 0.209 109 K C 1.760 178.250 176.600 -0.182 0.000 1.048 109 K CA 1.662 57.855 56.287 -0.157 0.000 0.926 109 K CB -0.199 32.178 32.500 -0.204 0.000 0.713 109 K HN 0.407 nan 8.250 nan 0.000 0.444 110 L N -0.299 120.806 121.223 -0.197 0.000 2.592 110 L HA 0.192 4.532 4.340 0.000 0.000 0.227 110 L C 0.844 177.730 176.870 0.027 0.000 1.127 110 L CA 0.273 54.992 54.840 -0.201 0.000 0.884 110 L CB -0.015 41.840 42.059 -0.341 0.000 1.065 110 L HN 0.537 nan 8.230 nan 0.000 0.457 111 G N 2.124 110.930 108.800 0.011 0.000 2.273 111 G HA2 -0.322 3.638 3.960 0.000 0.000 0.280 111 G HA3 -0.322 3.638 3.960 0.000 0.000 0.280 111 G C 0.565 175.526 174.900 0.102 0.000 1.047 111 G CA 0.754 45.887 45.100 0.055 0.000 0.869 111 G HN 0.605 nan 8.290 nan 0.000 0.502 112 M N -1.896 117.761 119.600 0.095 0.000 2.685 112 M HA 0.602 5.082 4.480 0.000 0.000 0.355 112 M C 0.037 176.367 176.300 0.051 0.000 1.197 112 M CA -0.546 54.821 55.300 0.111 0.000 0.947 112 M CB 0.838 33.555 32.600 0.196 0.000 1.346 112 M HN -0.103 nan 8.290 nan 0.000 0.516 113 V N 1.893 121.823 119.914 0.027 0.000 2.572 113 V HA 0.081 4.201 4.120 0.000 0.000 0.291 113 V C -0.046 176.059 176.094 0.017 0.000 1.039 113 V CA 0.034 62.339 62.300 0.009 0.000 1.055 113 V CB 0.852 32.674 31.823 -0.002 0.000 0.969 113 V HN 0.446 nan 8.190 nan 0.000 0.482 114 D N 6.247 126.655 120.400 0.013 0.000 2.382 114 D HA 0.201 4.841 4.640 0.000 0.000 0.245 114 D C -1.089 175.218 176.300 0.012 0.000 1.120 114 D CA -1.113 52.898 54.000 0.018 0.000 0.890 114 D CB 1.381 42.192 40.800 0.018 0.000 1.201 114 D HN 0.327 nan 8.370 nan 0.000 0.433 115 P HA -0.055 nan 4.420 nan 0.000 0.221 115 P C -0.100 177.203 177.300 0.006 0.000 1.150 115 P CA 1.087 64.192 63.100 0.008 0.000 0.800 115 P CB 0.472 32.177 31.700 0.009 0.000 0.787 116 D N -1.468 118.937 120.400 0.008 0.000 2.469 116 D HA 0.049 4.690 4.640 0.000 0.000 0.240 116 D C 0.331 176.634 176.300 0.005 0.000 1.087 116 D CA 0.320 54.323 54.000 0.006 0.000 0.876 116 D CB 0.447 41.252 40.800 0.008 0.000 1.160 116 D HN 0.112 nan 8.370 nan 0.000 0.497 117 E N 1.888 122.092 120.200 0.007 0.000 2.146 117 E HA 0.428 4.778 4.350 0.000 0.000 0.282 117 E C 0.007 176.605 176.600 -0.003 0.000 0.989 117 E CA -0.001 56.402 56.400 0.005 0.000 0.799 117 E CB 1.940 31.645 29.700 0.010 0.000 1.088 117 E HN 0.094 nan 8.360 nan 0.000 0.397 118 R N 0.184 120.681 120.500 -0.006 0.000 2.837 118 R HA 0.381 4.721 4.340 0.000 0.000 0.271 118 R C 0.063 176.356 176.300 -0.012 0.000 0.993 118 R CA -0.760 55.334 56.100 -0.011 0.000 0.931 118 R CB 1.501 31.795 30.300 -0.010 0.000 1.206 118 R HN 0.529 nan 8.270 nan 0.000 0.474 119 T N -1.532 113.013 114.554 -0.016 0.000 2.802 119 T HA -0.042 4.308 4.350 0.000 0.000 0.305 119 T C 1.466 176.158 174.700 -0.012 0.000 1.053 119 T CA 0.009 62.100 62.100 -0.016 0.000 1.058 119 T CB 1.047 69.903 68.868 -0.019 0.000 0.988 119 T HN 0.696 nan 8.240 nan 0.000 0.539 120 S N 0.111 115.804 115.700 -0.011 0.000 2.440 120 S HA -0.151 4.319 4.470 0.000 0.000 0.238 120 S C 1.831 176.424 174.600 -0.011 0.000 1.010 120 S CA 1.270 59.464 58.200 -0.010 0.000 0.972 120 S CB -1.452 61.742 63.200 -0.010 0.000 0.774 120 S HN 1.061 nan 8.310 nan 0.000 0.501 121 T N -3.091 111.456 114.554 -0.013 0.000 3.107 121 T HA 0.517 4.867 4.350 0.000 0.000 0.249 121 T C 1.462 176.154 174.700 -0.013 0.000 1.096 121 T CA 0.494 62.587 62.100 -0.013 0.000 1.012 121 T CB -0.148 68.711 68.868 -0.015 0.000 0.977 121 T HN 1.237 nan 8.240 nan 0.000 0.527 122 G N 1.451 110.243 108.800 -0.013 0.000 2.141 122 G HA2 -0.188 3.772 3.960 0.000 0.000 0.231 122 G HA3 -0.188 3.772 3.960 0.000 0.000 0.231 122 G C 0.020 174.910 174.900 -0.016 0.000 0.984 122 G CA -0.079 45.013 45.100 -0.013 0.000 0.660 122 G HN 0.454 nan 8.290 nan 0.000 0.525 123 M N 0.796 120.385 119.600 -0.019 0.000 2.211 123 M HA 0.322 4.802 4.480 0.000 0.000 0.356 123 M C -1.966 174.319 176.300 -0.024 0.000 1.216 123 M CA -2.244 53.042 55.300 -0.023 0.000 1.134 123 M CB 0.292 32.876 32.600 -0.027 0.000 1.564 123 M HN -0.096 nan 8.290 nan 0.000 0.463 124 P HA 0.275 nan 4.420 nan 0.000 0.269 124 P C -0.863 176.418 177.300 -0.033 0.000 1.217 124 P CA -0.005 63.080 63.100 -0.025 0.000 0.783 124 P CB 0.524 32.208 31.700 -0.027 0.000 0.898 125 L N -0.313 120.892 121.223 -0.030 0.000 2.376 125 L HA 0.480 4.821 4.340 0.000 0.000 0.258 125 L C 0.521 177.371 176.870 -0.035 0.000 1.013 125 L CA -0.897 53.918 54.840 -0.041 0.000 0.822 125 L CB 2.223 44.259 42.059 -0.038 0.000 1.388 125 L HN 0.324 nan 8.230 nan 0.000 0.413 126 T N -2.262 112.261 114.554 -0.051 0.000 2.868 126 T HA 0.312 4.662 4.350 0.000 0.000 0.292 126 T C 0.562 175.263 174.700 0.001 0.000 1.028 126 T CA -0.807 61.277 62.100 -0.027 0.000 1.059 126 T CB 1.152 69.994 68.868 -0.043 0.000 0.991 126 T HN 0.777 nan 8.240 nan 0.000 0.531 127 C N 1.528 120.847 119.300 0.032 0.000 2.511 127 C HA 0.553 5.013 4.460 0.000 0.000 0.308 127 C C 0.843 175.882 174.990 0.082 0.000 2.522 127 C CA -1.214 57.839 59.018 0.058 0.000 1.834 127 C CB -0.554 27.224 27.740 0.063 0.000 1.945 127 C HN 0.931 nan 8.230 nan 0.000 0.472 128 R N 1.136 121.701 120.500 0.108 0.000 2.937 128 R HA 0.546 4.886 4.340 0.000 0.000 0.264 128 R C -0.077 176.247 176.300 0.040 0.000 1.334 128 R CA 0.093 56.267 56.100 0.123 0.000 1.516 128 R CB 0.401 30.795 30.300 0.156 0.000 1.187 128 R HN 0.831 nan 8.270 nan 0.000 0.609 129 A N 1.364 124.195 122.820 0.018 0.000 2.293 129 A HA 0.643 4.963 4.320 0.000 0.000 0.302 129 A C -0.229 177.240 177.584 -0.192 0.000 1.119 129 A CA -0.460 51.488 52.037 -0.149 0.000 0.823 129 A CB 1.135 20.058 19.000 -0.127 0.000 1.097 129 A HN 0.300 nan 8.150 nan 0.000 0.491 130 V N 1.183 120.837 119.914 -0.433 0.000 2.623 130 V HA 0.495 4.615 4.120 0.000 0.000 0.304 130 V C -1.479 174.323 176.094 -0.487 0.000 1.054 130 V CA -0.226 61.914 62.300 -0.266 0.000 0.882 130 V CB 1.300 33.014 31.823 -0.183 0.000 1.002 130 V HN 0.703 nan 8.190 nan 0.000 0.424 131 F N 4.387 124.408 119.950 0.118 0.000 2.477 131 F HA 0.636 5.163 4.527 -0.000 0.000 0.335 131 F C 0.099 175.948 175.800 0.082 0.000 1.130 131 F CA -0.654 57.406 58.000 0.101 0.000 0.948 131 F CB 1.604 40.651 39.000 0.078 0.000 1.154 131 F HN 0.243 nan 8.300 nan 0.000 0.439 132 I N 5.250 125.977 120.570 0.262 0.000 2.315 132 I HA 0.410 4.580 4.170 0.000 0.000 0.291 132 I C -0.624 175.648 176.117 0.259 0.000 1.006 132 I CA -0.437 61.029 61.300 0.275 0.000 1.265 132 I CB 1.027 39.199 38.000 0.288 0.000 1.387 132 I HN 0.435 nan 8.210 nan 0.000 0.475 133 I N 5.151 125.846 120.570 0.210 0.000 2.433 133 I HA 0.456 4.626 4.170 0.000 0.000 0.292 133 I C 0.808 176.862 176.117 -0.105 0.000 1.001 133 I CA -0.227 61.110 61.300 0.061 0.000 1.119 133 I CB 1.881 39.882 38.000 0.001 0.000 1.289 133 I HN 0.584 nan 8.210 nan 0.000 0.438 134 G N 5.286 113.872 108.800 -0.357 0.000 2.616 134 G HA2 0.330 4.290 3.960 0.000 0.000 0.268 134 G HA3 0.330 4.290 3.960 0.000 0.000 0.268 134 G C -1.755 172.733 174.900 -0.687 0.000 1.213 134 G CA -1.010 43.508 45.100 -0.971 0.000 0.926 134 G HN 0.454 nan 8.290 nan 0.000 0.523 135 P HA -0.048 nan 4.420 nan 0.000 0.228 135 P C 0.658 177.764 177.300 -0.323 0.000 1.151 135 P CA 1.079 63.905 63.100 -0.457 0.000 0.770 135 P CB 0.156 31.629 31.700 -0.378 0.000 0.786 136 D N -0.906 119.307 120.400 -0.312 0.000 2.328 136 D HA -0.037 4.604 4.640 0.000 0.000 0.226 136 D C 0.596 176.780 176.300 -0.193 0.000 1.066 136 D CA -0.095 53.780 54.000 -0.208 0.000 0.861 136 D CB -0.302 40.404 40.800 -0.157 0.000 0.912 136 D HN -0.108 nan 8.370 nan 0.000 0.521 137 K N -0.851 119.405 120.400 -0.240 0.000 3.512 137 K HA -0.177 4.143 4.320 0.000 0.000 0.309 137 K C -0.283 176.310 176.600 -0.013 0.000 1.350 137 K CA 0.597 56.755 56.287 -0.215 0.000 0.960 137 K CB -2.251 29.972 32.500 -0.462 0.000 1.290 137 K HN 0.414 nan 8.250 nan 0.000 0.454 138 K N 0.760 121.141 120.400 -0.032 0.000 2.118 138 K HA 0.341 4.661 4.320 0.000 0.000 0.267 138 K C 0.279 176.948 176.600 0.116 0.000 0.991 138 K CA -0.966 55.360 56.287 0.065 0.000 0.916 138 K CB 0.853 33.367 32.500 0.022 0.000 1.041 138 K HN -0.019 nan 8.250 nan 0.000 0.455 139 L N 3.458 124.817 121.223 0.226 0.000 2.477 139 L HA -0.008 4.332 4.340 0.000 0.000 0.272 139 L C 0.560 177.547 176.870 0.194 0.000 1.157 139 L CA 0.774 55.777 54.840 0.271 0.000 0.889 139 L CB 0.411 42.699 42.059 0.381 0.000 1.158 139 L HN 0.525 nan 8.230 nan 0.000 0.473 140 K N 5.324 125.844 120.400 0.200 0.000 2.348 140 K HA 0.366 4.686 4.320 0.000 0.000 0.194 140 K C -0.385 176.328 176.600 0.188 0.000 1.052 140 K CA 0.254 56.658 56.287 0.195 0.000 1.004 140 K CB 0.315 32.982 32.500 0.278 0.000 0.873 140 K HN 0.618 nan 8.250 nan 0.000 0.523 141 L N 0.282 121.624 121.223 0.200 0.000 2.643 141 L HA 0.232 4.572 4.340 0.000 0.000 0.256 141 L C -1.715 175.240 176.870 0.142 0.000 0.931 141 L CA -0.279 54.651 54.840 0.150 0.000 0.895 141 L CB 1.956 44.091 42.059 0.128 0.000 1.430 141 L HN 0.113 nan 8.230 nan 0.000 0.419 142 S N 4.238 119.990 115.700 0.086 0.000 2.595 142 S HA 0.867 5.337 4.470 0.000 0.000 0.281 142 S C -0.862 173.694 174.600 -0.074 0.000 1.117 142 S CA -0.714 57.474 58.200 -0.020 0.000 0.873 142 S CB 2.063 65.288 63.200 0.042 0.000 1.108 142 S HN 0.878 nan 8.310 nan 0.000 0.477 143 I N -0.910 119.541 120.570 -0.198 0.000 2.769 143 I HA 0.665 4.835 4.170 0.000 0.000 0.298 143 I C -1.909 174.122 176.117 -0.143 0.000 1.128 143 I CA -1.475 59.753 61.300 -0.120 0.000 1.031 143 I CB 1.943 39.838 38.000 -0.175 0.000 1.235 143 I HN 0.661 nan 8.210 nan 0.000 0.423 144 L N 5.898 127.145 121.223 0.041 0.000 2.401 144 L HA 0.465 4.805 4.340 0.000 0.000 0.263 144 L C -1.334 175.687 176.870 0.251 0.000 1.004 144 L CA -0.524 54.358 54.840 0.071 0.000 0.881 144 L CB 1.079 43.169 42.059 0.051 0.000 1.219 144 L HN 0.535 nan 8.230 nan 0.000 0.441 145 Y N 3.661 123.932 120.300 -0.050 0.000 2.387 145 Y HA 0.490 5.041 4.550 0.000 0.000 0.330 145 Y C -1.925 173.971 175.900 -0.005 0.000 1.133 145 Y CA -3.101 54.981 58.100 -0.030 0.000 1.152 145 Y CB 1.091 39.528 38.460 -0.039 0.000 1.215 145 Y HN 0.333 nan 8.280 nan 0.000 0.466 146 P HA 0.160 nan 4.420 nan 0.000 0.277 146 P C 0.001 177.355 177.300 0.089 0.000 1.271 146 P CA -0.081 63.062 63.100 0.072 0.000 0.795 146 P CB 1.142 32.856 31.700 0.023 0.000 1.101 147 A N 0.832 123.694 122.820 0.071 0.000 1.978 147 A HA -0.171 4.149 4.320 0.000 0.000 0.220 147 A C 1.992 179.621 177.584 0.076 0.000 1.170 147 A CA 2.572 54.656 52.037 0.078 0.000 0.636 147 A CB -2.150 16.884 19.000 0.057 0.000 0.810 147 A HN 0.704 nan 8.150 nan 0.000 0.448 148 T N -3.554 111.032 114.554 0.054 0.000 2.962 148 T HA 0.002 4.352 4.350 0.000 0.000 0.270 148 T C 0.628 175.360 174.700 0.052 0.000 1.088 148 T CA 1.543 63.669 62.100 0.043 0.000 1.127 148 T CB -0.441 68.438 68.868 0.018 0.000 0.883 148 T HN 0.241 nan 8.240 nan 0.000 0.493 149 T N 1.973 116.569 114.554 0.070 0.000 2.991 149 T HA 0.598 4.948 4.350 0.000 0.000 0.347 149 T C 0.430 175.233 174.700 0.172 0.000 1.122 149 T CA -0.740 61.403 62.100 0.073 0.000 1.062 149 T CB 1.033 69.883 68.868 -0.029 0.000 1.043 149 T HN 0.457 nan 8.240 nan 0.000 0.491 150 G N 2.627 111.517 108.800 0.150 0.000 2.491 150 G HA2 0.334 4.294 3.960 0.000 0.000 0.238 150 G HA3 0.334 4.294 3.960 0.000 0.000 0.238 150 G C 0.112 175.119 174.900 0.179 0.000 1.277 150 G CA -0.465 44.736 45.100 0.168 0.000 0.851 150 G HN 0.589 nan 8.290 nan 0.000 0.573 151 R N 0.254 120.784 120.500 0.051 0.000 2.583 151 R HA 0.192 4.532 4.340 0.000 0.000 0.268 151 R C 0.020 176.203 176.300 -0.196 0.000 1.101 151 R CA -0.620 55.349 56.100 -0.220 0.000 1.180 151 R CB 0.476 30.321 30.300 -0.759 0.000 1.128 151 R HN 0.534 nan 8.270 nan 0.000 0.568 152 N N 1.205 119.738 118.700 -0.278 0.000 2.558 152 N HA 0.092 4.832 4.740 0.000 0.000 0.242 152 N C -0.531 174.818 175.510 -0.270 0.000 0.979 152 N CA -0.207 52.755 53.050 -0.145 0.000 0.931 152 N CB 0.414 38.881 38.487 -0.033 0.000 1.122 152 N HN 0.426 nan 8.380 nan 0.000 0.508 153 F N 1.041 120.973 119.950 -0.030 0.000 2.558 153 F HA -0.028 4.499 4.527 -0.000 0.000 0.298 153 F C 2.471 178.260 175.800 -0.019 0.000 1.119 153 F CA 0.586 58.575 58.000 -0.018 0.000 1.451 153 F CB 0.030 39.029 39.000 -0.002 0.000 1.091 153 F HN 0.559 nan 8.300 nan 0.000 0.563 154 S N -0.224 115.527 115.700 0.085 0.000 2.383 154 S HA -0.230 4.240 4.470 0.000 0.000 0.227 154 S C 1.983 176.571 174.600 -0.020 0.000 1.026 154 S CA 1.352 59.557 58.200 0.008 0.000 0.981 154 S CB -0.447 62.752 63.200 -0.003 0.000 0.818 154 S HN 0.367 nan 8.310 nan 0.000 0.472 155 E N 1.742 121.927 120.200 -0.024 0.000 2.110 155 E HA -0.036 4.314 4.350 0.000 0.000 0.193 155 E C 1.730 178.316 176.600 -0.024 0.000 0.988 155 E CA 1.368 57.754 56.400 -0.024 0.000 0.804 155 E CB -0.674 29.008 29.700 -0.029 0.000 0.745 155 E HN 0.712 nan 8.360 nan 0.000 0.458 156 I N 0.069 120.617 120.570 -0.035 0.000 2.179 156 I HA -0.277 3.893 4.170 0.000 0.000 0.242 156 I C 2.264 178.394 176.117 0.021 0.000 1.088 156 I CA 0.953 62.265 61.300 0.020 0.000 1.357 156 I CB -0.255 37.806 38.000 0.103 0.000 1.051 156 I HN 0.155 nan 8.210 nan 0.000 0.409 157 L N 0.102 121.290 121.223 -0.059 0.000 2.046 157 L HA -0.218 4.122 4.340 0.000 0.000 0.208 157 L C 2.768 179.579 176.870 -0.099 0.000 1.077 157 L CA 1.312 56.032 54.840 -0.201 0.000 0.747 157 L CB -0.596 41.269 42.059 -0.323 0.000 0.896 157 L HN 0.205 nan 8.230 nan 0.000 0.432 158 R N 0.332 120.807 120.500 -0.042 0.000 2.073 158 R HA -0.168 4.172 4.340 0.000 0.000 0.234 158 R C 2.323 178.695 176.300 0.119 0.000 1.134 158 R CA 2.118 58.236 56.100 0.030 0.000 0.952 158 R CB -0.277 30.044 30.300 0.035 0.000 0.850 158 R HN 0.390 nan 8.270 nan 0.000 0.433 159 V N -1.318 118.638 119.914 0.069 0.000 2.515 159 V HA -0.146 3.974 4.120 0.000 0.000 0.250 159 V C 2.180 178.280 176.094 0.009 0.000 1.058 159 V CA 1.515 63.852 62.300 0.061 0.000 1.064 159 V CB -0.619 31.232 31.823 0.047 0.000 0.675 159 V HN 0.252 nan 8.190 nan 0.000 0.461 160 I N 0.991 121.544 120.570 -0.028 0.000 2.163 160 I HA -0.222 3.948 4.170 0.000 0.000 0.243 160 I C 2.548 178.555 176.117 -0.184 0.000 1.085 160 I CA 2.189 63.403 61.300 -0.143 0.000 1.347 160 I CB -0.646 37.271 38.000 -0.137 0.000 1.044 160 I HN 0.293 nan 8.210 nan 0.000 0.408 161 D N 0.097 120.466 120.400 -0.051 0.000 2.123 161 D HA -0.197 4.443 4.640 0.000 0.000 0.196 161 D C 2.294 178.651 176.300 0.095 0.000 0.992 161 D CA 1.695 55.728 54.000 0.056 0.000 0.833 161 D CB -0.313 40.586 40.800 0.164 0.000 0.954 161 D HN 0.224 nan 8.370 nan 0.000 0.455 162 S N -0.245 115.510 115.700 0.092 0.000 2.356 162 S HA -0.085 4.385 4.470 0.000 0.000 0.223 162 S C 2.160 176.656 174.600 -0.173 0.000 1.032 162 S CA 0.637 58.706 58.200 -0.219 0.000 1.005 162 S CB -0.279 62.788 63.200 -0.220 0.000 0.867 162 S HN 0.166 nan 8.310 nan 0.000 0.449 163 L N 0.925 122.072 121.223 -0.127 0.000 2.046 163 L HA -0.112 4.228 4.340 0.000 0.000 0.208 163 L C 2.941 179.732 176.870 -0.132 0.000 1.077 163 L CA 1.457 56.245 54.840 -0.086 0.000 0.747 163 L CB -0.524 41.499 42.059 -0.061 0.000 0.896 163 L HN 0.401 nan 8.230 nan 0.000 0.432 164 Q N -0.562 119.044 119.800 -0.324 0.000 2.123 164 Q HA -0.204 4.136 4.340 0.000 0.000 0.199 164 Q C 2.226 178.188 176.000 -0.063 0.000 0.966 164 Q CA 1.162 56.800 55.803 -0.275 0.000 0.845 164 Q CB -0.162 28.318 28.738 -0.430 0.000 0.907 164 Q HN 0.349 nan 8.270 nan 0.000 0.439 165 L N 0.810 121.992 121.223 -0.067 0.000 2.027 165 L HA -0.140 4.200 4.340 0.000 0.000 0.206 165 L C 2.385 179.241 176.870 -0.022 0.000 1.074 165 L CA 2.383 57.207 54.840 -0.027 0.000 0.745 165 L CB -0.838 41.194 42.059 -0.044 0.000 0.898 165 L HN 0.272 nan 8.230 nan 0.000 0.433 166 T N -3.285 111.234 114.554 -0.057 0.000 3.055 166 T HA 0.079 4.429 4.350 0.000 0.000 0.265 166 T C 1.826 176.546 174.700 0.033 0.000 1.111 166 T CA 0.610 62.689 62.100 -0.035 0.000 1.118 166 T CB -0.637 68.182 68.868 -0.082 0.000 0.909 166 T HN 0.356 nan 8.240 nan 0.000 0.501 167 A N 1.589 124.459 122.820 0.082 0.000 1.972 167 A HA -0.064 4.256 4.320 0.000 0.000 0.219 167 A C 2.375 180.016 177.584 0.096 0.000 1.169 167 A CA 1.339 53.455 52.037 0.132 0.000 0.635 167 A CB -0.488 18.665 19.000 0.256 0.000 0.810 167 A HN 0.647 nan 8.150 nan 0.000 0.446 168 Q N -1.212 118.634 119.800 0.078 0.000 2.394 168 Q HA 0.119 4.459 4.340 0.000 0.000 0.218 168 Q C -0.166 175.869 176.000 0.057 0.000 0.907 168 Q CA 0.452 56.294 55.803 0.065 0.000 0.919 168 Q CB 0.382 29.157 28.738 0.062 0.000 1.051 168 Q HN 0.272 nan 8.270 nan 0.000 0.538 169 K N 0.779 121.217 120.400 0.062 0.000 2.328 169 K HA 0.334 4.654 4.320 0.000 0.000 0.246 169 K C -0.669 175.996 176.600 0.109 0.000 0.955 169 K CA -0.522 55.820 56.287 0.092 0.000 0.817 169 K CB 1.504 34.072 32.500 0.113 0.000 1.208 169 K HN -0.119 nan 8.250 nan 0.000 0.432 170 K N 1.451 121.965 120.400 0.189 0.000 3.216 170 K HA 0.114 4.434 4.320 0.000 0.000 0.277 170 K C 0.338 177.023 176.600 0.141 0.000 1.246 170 K CA -0.191 56.207 56.287 0.185 0.000 1.227 170 K CB -0.399 32.243 32.500 0.236 0.000 1.487 170 K HN 0.386 nan 8.250 nan 0.000 0.341 171 V N -3.267 116.670 119.914 0.039 0.000 3.141 171 V HA 0.926 5.046 4.120 0.000 0.000 0.312 171 V C -0.902 175.121 176.094 -0.118 0.000 1.157 171 V CA -1.253 60.995 62.300 -0.087 0.000 1.041 171 V CB 1.936 33.691 31.823 -0.113 0.000 1.071 171 V HN 0.152 nan 8.190 nan 0.000 0.441 172 A N 1.044 123.761 122.820 -0.173 0.000 2.498 172 A HA 0.914 5.234 4.320 0.000 0.000 0.298 172 A C -0.139 177.270 177.584 -0.291 0.000 1.075 172 A CA -0.135 51.783 52.037 -0.198 0.000 0.714 172 A CB 1.789 20.709 19.000 -0.133 0.000 1.299 172 A HN 1.766 nan 8.150 nan 0.000 0.407 173 T N 1.144 115.463 114.554 -0.391 0.000 2.767 173 T HA 0.704 5.054 4.350 0.000 0.000 0.288 173 T C -2.113 172.455 174.700 -0.221 0.000 0.963 173 T CA -1.417 60.336 62.100 -0.578 0.000 1.019 173 T CB 0.995 69.186 68.868 -1.129 0.000 0.923 173 T HN 0.504 nan 8.240 nan 0.000 0.468 174 P HA 0.362 nan 4.420 nan 0.000 0.277 174 P C -0.064 177.297 177.300 0.102 0.000 1.276 174 P CA -0.647 62.476 63.100 0.038 0.000 0.788 174 P CB 0.188 31.949 31.700 0.102 0.000 1.114 175 A N 0.678 123.550 122.820 0.086 0.000 2.567 175 A HA 0.010 4.330 4.320 0.000 0.000 0.240 175 A C 0.756 178.417 177.584 0.128 0.000 1.053 175 A CA 0.656 52.747 52.037 0.090 0.000 0.755 175 A CB -1.121 17.920 19.000 0.068 0.000 0.978 175 A HN 0.712 nan 8.150 nan 0.000 0.507 176 D N -0.686 119.789 120.400 0.126 0.000 3.059 176 D HA -0.188 4.453 4.640 0.000 0.000 0.220 176 D C -0.135 176.260 176.300 0.159 0.000 1.169 176 D CA 1.635 55.705 54.000 0.115 0.000 0.902 176 D CB -1.746 39.096 40.800 0.070 0.000 1.116 176 D HN 0.846 nan 8.370 nan 0.000 0.417 177 W N 1.837 123.140 121.300 0.005 0.000 2.257 177 W HA 0.134 4.793 4.660 -0.002 0.000 0.337 177 W C 0.293 176.805 176.519 -0.010 0.000 1.321 177 W CA 0.490 57.836 57.345 0.002 0.000 1.267 177 W CB 0.537 29.999 29.460 0.003 0.000 1.187 177 W HN -0.128 nan 8.180 nan 0.000 0.565 178 Q N 6.733 126.100 119.800 -0.723 0.000 2.345 178 Q HA 0.342 4.682 4.340 0.000 0.000 0.268 178 Q C -2.204 172.801 176.000 -1.658 0.000 1.054 178 Q CA -2.320 52.903 55.803 -0.966 0.000 0.835 178 Q CB 1.163 29.616 28.738 -0.474 0.000 1.339 178 Q HN 0.287 nan 8.270 nan 0.000 0.447 179 P HA -0.041 nan 4.420 nan 0.000 0.261 179 P C 0.682 177.698 177.300 -0.473 0.000 1.173 179 P CA 1.454 64.014 63.100 -0.900 0.000 0.760 179 P CB 0.275 31.730 31.700 -0.409 0.000 0.783 180 G N 1.963 110.636 108.800 -0.212 0.000 2.234 180 G HA2 -0.179 3.781 3.960 0.000 0.000 0.235 180 G HA3 -0.179 3.781 3.960 0.000 0.000 0.235 180 G C 0.028 174.894 174.900 -0.056 0.000 0.997 180 G CA -0.285 44.761 45.100 -0.089 0.000 0.623 180 G HN 0.492 nan 8.290 nan 0.000 0.514 181 D N 1.130 121.435 120.400 -0.158 0.000 2.344 181 D HA 0.453 5.093 4.640 0.000 0.000 0.244 181 D C 1.319 177.757 176.300 0.231 0.000 1.134 181 D CA -0.222 53.764 54.000 -0.024 0.000 0.930 181 D CB 0.459 41.179 40.800 -0.133 0.000 1.175 181 D HN 0.752 nan 8.370 nan 0.000 0.437 182 R N -0.101 120.512 120.500 0.189 0.000 2.679 182 R HA 0.225 4.566 4.340 0.000 0.000 0.268 182 R C -0.593 175.887 176.300 0.300 0.000 1.044 182 R CA -0.222 56.008 56.100 0.215 0.000 1.105 182 R CB -0.096 30.290 30.300 0.143 0.000 0.989 182 R HN 0.256 nan 8.270 nan 0.000 0.447 183 C N 2.432 121.834 119.300 0.171 0.000 2.423 183 C HA 0.582 5.042 4.460 0.000 0.000 0.378 183 C C 0.029 174.993 174.990 -0.043 0.000 1.244 183 C CA -0.995 58.030 59.018 0.012 0.000 1.978 183 C CB 1.572 29.258 27.740 -0.091 0.000 2.252 183 C HN 0.779 nan 8.230 nan 0.000 0.526 184 M N 1.606 121.118 119.600 -0.148 0.000 2.300 184 M HA 0.366 4.846 4.480 0.000 0.000 0.348 184 M C -0.426 175.717 176.300 -0.263 0.000 1.151 184 M CA -0.502 54.670 55.300 -0.214 0.000 1.046 184 M CB 0.706 33.182 32.600 -0.208 0.000 1.647 184 M HN 0.323 nan 8.290 nan 0.000 0.451 185 V N 4.011 123.729 119.914 -0.327 0.000 2.555 185 V HA 0.161 4.281 4.120 0.000 0.000 0.286 185 V C 0.566 176.557 176.094 -0.171 0.000 1.044 185 V CA -0.783 61.290 62.300 -0.379 0.000 1.026 185 V CB 0.850 32.412 31.823 -0.434 0.000 0.981 185 V HN 0.738 nan 8.190 nan 0.000 0.480 186 V N 4.160 124.014 119.914 -0.099 0.000 2.843 186 V HA 0.216 4.336 4.120 0.000 0.000 0.305 186 V C -1.284 174.803 176.094 -0.011 0.000 1.065 186 V CA -0.964 61.310 62.300 -0.043 0.000 1.116 186 V CB 0.166 31.980 31.823 -0.014 0.000 0.968 186 V HN 0.701 nan 8.190 nan 0.000 0.487 187 P HA -0.042 nan 4.420 nan 0.000 0.217 187 P C 1.598 178.912 177.300 0.023 0.000 1.148 187 P CA 1.911 65.019 63.100 0.014 0.000 0.828 187 P CB -0.101 31.598 31.700 -0.002 0.000 0.783 188 G N -0.708 108.106 108.800 0.022 0.000 2.535 188 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 188 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 188 G C 0.402 175.330 174.900 0.046 0.000 1.122 188 G CA 0.104 45.222 45.100 0.030 0.000 0.769 188 G HN 0.207 nan 8.290 nan 0.000 0.549 189 V N 2.214 122.168 119.914 0.066 0.000 2.427 189 V HA 0.297 4.417 4.120 0.000 0.000 0.268 189 V C 0.842 176.985 176.094 0.080 0.000 1.046 189 V CA -0.622 61.736 62.300 0.097 0.000 0.970 189 V CB 0.693 32.627 31.823 0.185 0.000 1.001 189 V HN 0.409 nan 8.190 nan 0.000 0.476 190 S N 4.721 120.460 115.700 0.064 0.000 2.600 190 S HA 0.414 4.884 4.470 0.000 0.000 0.265 190 S C 1.443 176.080 174.600 0.062 0.000 1.325 190 S CA 0.015 58.246 58.200 0.052 0.000 1.002 190 S CB 1.373 64.596 63.200 0.037 0.000 0.921 190 S HN 0.980 nan 8.310 nan 0.000 0.554 191 A N 0.761 123.611 122.820 0.050 0.000 1.902 191 A HA -0.098 4.222 4.320 0.000 0.000 0.217 191 A C 2.118 179.731 177.584 0.048 0.000 1.181 191 A CA 1.940 54.008 52.037 0.052 0.000 0.623 191 A CB -1.316 17.707 19.000 0.038 0.000 0.818 191 A HN 0.975 nan 8.150 nan 0.000 0.443 192 E N 0.114 120.335 120.200 0.035 0.000 2.077 192 E HA -0.222 4.128 4.350 0.000 0.000 0.193 192 E C 1.971 178.585 176.600 0.023 0.000 0.989 192 E CA 1.794 58.209 56.400 0.025 0.000 0.800 192 E CB -0.274 29.437 29.700 0.018 0.000 0.746 192 E HN 0.730 nan 8.360 nan 0.000 0.452 193 E N -0.590 119.627 120.200 0.028 0.000 2.072 193 E HA -0.169 4.181 4.350 0.000 0.000 0.191 193 E C 1.900 178.509 176.600 0.015 0.000 0.985 193 E CA 0.996 57.404 56.400 0.015 0.000 0.801 193 E CB -0.267 29.446 29.700 0.021 0.000 0.750 193 E HN 0.316 nan 8.360 nan 0.000 0.452 194 A N 1.098 123.968 122.820 0.083 0.000 2.070 194 A HA -0.192 4.128 4.320 0.000 0.000 0.220 194 A C 1.972 179.613 177.584 0.095 0.000 1.159 194 A CA 1.421 53.556 52.037 0.163 0.000 0.656 194 A CB -0.360 18.786 19.000 0.243 0.000 0.800 194 A HN 0.169 nan 8.150 nan 0.000 0.453 195 K N -0.798 119.634 120.400 0.052 0.000 2.063 195 K HA -0.135 4.185 4.320 0.000 0.000 0.208 195 K C 1.982 178.586 176.600 0.007 0.000 1.048 195 K CA 2.026 58.334 56.287 0.035 0.000 0.928 195 K CB -0.207 32.306 32.500 0.021 0.000 0.713 195 K HN 0.616 nan 8.250 nan 0.000 0.442 196 T N 0.709 115.247 114.554 -0.027 0.000 2.901 196 T HA -0.034 4.316 4.350 0.000 0.000 0.252 196 T C 1.683 176.306 174.700 -0.129 0.000 1.035 196 T CA 0.357 62.421 62.100 -0.059 0.000 1.142 196 T CB -0.189 68.642 68.868 -0.060 0.000 0.869 196 T HN -0.008 nan 8.240 nan 0.000 0.442 197 L N 0.076 121.158 121.223 -0.235 0.000 2.093 197 L HA 0.212 4.552 4.340 0.000 0.000 0.208 197 L C -0.153 176.290 176.870 -0.711 0.000 1.085 197 L CA 1.560 56.062 54.840 -0.562 0.000 0.755 197 L CB -0.273 41.303 42.059 -0.805 0.000 0.904 197 L HN 0.206 nan 8.230 nan 0.000 0.435 198 F N -0.438 119.522 119.950 0.016 0.000 2.710 198 F HA 0.372 4.899 4.527 -0.000 0.000 0.345 198 F C -1.648 174.165 175.800 0.021 0.000 1.362 198 F CA -2.053 55.960 58.000 0.021 0.000 1.175 198 F CB 0.191 39.205 39.000 0.023 0.000 1.561 198 F HN -0.071 nan 8.300 nan 0.000 0.593 199 P HA -0.083 nan 4.420 nan 0.000 0.223 199 P C 0.543 177.896 177.300 0.089 0.000 1.151 199 P CA 1.194 64.345 63.100 0.085 0.000 0.787 199 P CB 0.458 32.185 31.700 0.044 0.000 0.788 200 N N -0.647 118.119 118.700 0.109 0.000 2.268 200 N HA 0.096 4.836 4.740 0.000 0.000 0.204 200 N C 0.782 176.347 175.510 0.092 0.000 1.124 200 N CA -0.164 52.938 53.050 0.086 0.000 0.838 200 N CB -0.159 38.372 38.487 0.075 0.000 0.994 200 N HN 0.276 nan 8.380 nan 0.000 0.489 201 M N 1.249 120.921 119.600 0.119 0.000 2.250 201 M HA -0.037 4.443 4.480 0.000 0.000 0.337 201 M C 0.271 176.614 176.300 0.071 0.000 1.161 201 M CA 0.675 56.028 55.300 0.089 0.000 1.088 201 M CB 0.654 33.313 32.600 0.099 0.000 1.639 201 M HN 0.003 nan 8.290 nan 0.000 0.447 202 E N 4.000 124.249 120.200 0.083 0.000 2.151 202 E HA 0.396 4.746 4.350 0.000 0.000 0.275 202 E C -1.689 174.963 176.600 0.087 0.000 0.936 202 E CA -0.770 55.683 56.400 0.089 0.000 0.777 202 E CB 1.350 31.119 29.700 0.116 0.000 1.108 202 E HN 0.590 nan 8.360 nan 0.000 0.401 203 V N 5.766 125.704 119.914 0.041 0.000 2.348 203 V HA 0.191 4.311 4.120 0.000 0.000 0.270 203 V C 0.203 176.299 176.094 0.003 0.000 1.037 203 V CA -0.554 61.745 62.300 -0.003 0.000 0.872 203 V CB 0.929 32.741 31.823 -0.019 0.000 1.002 203 V HN 0.585 nan 8.190 nan 0.000 0.464 204 K N 4.246 124.646 120.400 0.000 0.000 2.276 204 K HA 0.614 4.934 4.320 0.000 0.000 0.285 204 K C 0.289 176.846 176.600 -0.072 0.000 1.062 204 K CA -0.392 55.901 56.287 0.009 0.000 0.918 204 K CB 0.960 33.521 32.500 0.100 0.000 1.055 204 K HN 0.795 nan 8.250 nan 0.000 0.477 205 A N 3.604 126.397 122.820 -0.045 0.000 2.477 205 A HA 0.346 4.666 4.320 0.000 0.000 0.246 205 A C -0.208 177.338 177.584 -0.064 0.000 1.078 205 A CA -0.448 51.555 52.037 -0.057 0.000 0.770 205 A CB 0.197 19.180 19.000 -0.028 0.000 1.011 205 A HN 0.615 nan 8.150 nan 0.000 0.494 206 V N 0.143 120.009 119.914 -0.081 0.000 3.040 206 V HA 0.609 4.729 4.120 0.000 0.000 0.312 206 V C -2.198 173.888 176.094 -0.014 0.000 1.115 206 V CA -1.717 60.549 62.300 -0.057 0.000 0.998 206 V CB 1.147 32.905 31.823 -0.108 0.000 1.042 206 V HN 0.584 nan 8.190 nan 0.000 0.433 207 P HA -0.131 nan 4.420 nan 0.000 0.217 207 P C 1.775 179.092 177.300 0.029 0.000 1.148 207 P CA 2.095 65.206 63.100 0.019 0.000 0.828 207 P CB 0.037 31.752 31.700 0.024 0.000 0.783 208 S N -1.745 113.985 115.700 0.051 0.000 2.447 208 S HA 0.062 4.532 4.470 0.000 0.000 0.233 208 S C 1.861 176.492 174.600 0.052 0.000 1.006 208 S CA 0.871 59.111 58.200 0.067 0.000 0.957 208 S CB -1.431 61.842 63.200 0.121 0.000 0.773 208 S HN 0.325 nan 8.310 nan 0.000 0.507 209 G N 1.033 109.852 108.800 0.031 0.000 2.162 209 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 209 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 209 G C 0.039 174.952 174.900 0.021 0.000 0.976 209 G CA 0.495 45.604 45.100 0.015 0.000 0.655 209 G HN 0.624 nan 8.290 nan 0.000 0.533 210 K N -0.372 120.061 120.400 0.056 0.000 2.102 210 K HA 0.525 4.845 4.320 0.000 0.000 0.244 210 K C 1.192 177.794 176.600 0.004 0.000 1.021 210 K CA 0.038 56.388 56.287 0.104 0.000 0.913 210 K CB 0.878 33.542 32.500 0.274 0.000 1.062 210 K HN 0.278 nan 8.250 nan 0.000 0.485 211 G N 1.012 109.836 108.800 0.041 0.000 4.044 211 G HA2 0.053 4.013 3.960 0.000 0.000 0.297 211 G HA3 0.053 4.013 3.960 0.000 0.000 0.297 211 G C 0.387 175.257 174.900 -0.049 0.000 1.101 211 G CA -0.268 44.806 45.100 -0.044 0.000 0.884 211 G HN 0.707 nan 8.290 nan 0.000 0.538 212 Y N -1.731 118.544 120.300 -0.041 0.000 2.510 212 Y HA 0.445 4.995 4.550 0.000 0.000 0.273 212 Y C 0.836 176.673 175.900 -0.106 0.000 1.119 212 Y CA -0.910 57.152 58.100 -0.062 0.000 1.286 212 Y CB 0.249 38.676 38.460 -0.055 0.000 1.061 212 Y HN 0.021 nan 8.280 nan 0.000 0.542 213 L N 3.672 124.534 121.223 -0.602 0.000 2.387 213 L HA 0.354 4.694 4.340 0.000 0.000 0.267 213 L C -0.721 175.935 176.870 -0.357 0.000 1.197 213 L CA -0.254 54.295 54.840 -0.485 0.000 1.070 213 L CB -0.431 41.297 42.059 -0.551 0.000 1.349 213 L HN 0.157 nan 8.230 nan 0.000 0.422 214 R N 3.771 124.075 120.500 -0.326 0.000 2.409 214 R HA 0.403 4.743 4.340 0.000 0.000 0.313 214 R C -1.340 174.791 176.300 -0.282 0.000 0.953 214 R CA -0.638 55.329 56.100 -0.222 0.000 0.849 214 R CB 1.361 31.579 30.300 -0.136 0.000 1.171 214 R HN 0.293 nan 8.270 nan 0.000 0.458 215 Y N 0.339 120.581 120.300 -0.097 0.000 2.419 215 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 215 Y C 0.860 176.688 175.900 -0.119 0.000 1.162 215 Y CA -0.421 57.623 58.100 -0.094 0.000 1.174 215 Y CB 2.359 40.790 38.460 -0.049 0.000 1.228 215 Y HN 0.378 nan 8.280 nan 0.000 0.473 216 T N 2.888 117.469 114.554 0.046 0.000 2.923 216 T HA 0.454 4.804 4.350 0.000 0.000 0.311 216 T C -2.989 171.751 174.700 0.066 0.000 1.183 216 T CA -2.211 59.894 62.100 0.007 0.000 1.020 216 T CB 1.311 70.065 68.868 -0.190 0.000 1.165 216 T HN 0.212 nan 8.240 nan 0.000 0.482 217 P HA 0.080 nan 4.420 nan 0.000 0.266 217 P C -0.786 176.590 177.300 0.127 0.000 1.193 217 P CA -0.045 63.115 63.100 0.101 0.000 0.770 217 P CB 0.226 31.980 31.700 0.090 0.000 0.836 218 Q N 3.841 123.730 119.800 0.149 0.000 2.247 218 Q HA 0.078 4.418 4.340 0.000 0.000 0.288 218 Q C -1.947 174.144 176.000 0.151 0.000 1.079 218 Q CA -1.350 54.558 55.803 0.176 0.000 0.932 218 Q CB -0.242 28.645 28.738 0.247 0.000 1.133 218 Q HN 0.277 nan 8.270 nan 0.000 0.377 219 P HA 0.008 nan 4.420 nan 0.000 0.271 219 P C -1.129 176.235 177.300 0.106 0.000 1.216 219 P CA -0.100 63.089 63.100 0.148 0.000 0.776 219 P CB 0.532 32.342 31.700 0.182 0.000 0.881 220 K N 1.946 122.393 120.400 0.078 0.000 2.436 220 K HA 0.282 4.602 4.320 0.000 0.000 0.275 220 K C 0.019 176.650 176.600 0.052 0.000 0.999 220 K CA 0.102 56.423 56.287 0.057 0.000 0.980 220 K CB 0.136 32.660 32.500 0.039 0.000 0.919 220 K HN 0.656 nan 8.250 nan 0.000 0.484 221 S N 0.000 115.727 115.700 0.046 0.000 2.498 221 S HA 0.000 4.470 4.470 0.000 0.000 0.327 221 S CA 0.000 58.225 58.200 0.041 0.000 1.107 221 S CB 0.000 63.229 63.200 0.048 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517