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 1gnh_1_H DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 2 T N 1.188 115.751 114.554 0.016 0.000 2.841 2 T HA 0.337 4.687 4.350 0.000 0.000 0.283 2 T C -0.848 173.805 174.700 -0.080 0.000 1.000 2 T CA -0.453 61.646 62.100 -0.001 0.000 0.977 2 T CB 1.550 70.477 68.868 0.098 0.000 0.979 2 T HN 0.221 nan 8.240 nan 0.000 0.446 3 D N 3.318 123.663 120.400 -0.092 0.000 2.402 3 D HA 0.120 4.760 4.640 0.000 0.000 0.235 3 D C 0.674 176.844 176.300 -0.218 0.000 1.226 3 D CA -0.433 53.489 54.000 -0.130 0.000 0.918 3 D CB 0.536 41.291 40.800 -0.075 0.000 1.043 3 D HN 0.263 nan 8.370 nan 0.000 0.506 4 M N 1.421 120.753 119.600 -0.446 0.000 2.633 4 M HA 0.025 4.505 4.480 0.000 0.000 0.226 4 M C 0.474 176.587 176.300 -0.312 0.000 1.137 4 M CA 0.082 54.967 55.300 -0.690 0.000 1.020 4 M CB -1.097 30.451 32.600 -1.753 0.000 1.675 4 M HN 0.088 nan 8.290 nan 0.000 0.500 5 S N 0.998 116.642 115.700 -0.093 0.000 2.546 5 S HA 0.069 4.539 4.470 0.000 0.000 0.290 5 S C 1.141 175.787 174.600 0.075 0.000 1.290 5 S CA 0.188 58.446 58.200 0.097 0.000 1.069 5 S CB 0.356 63.582 63.200 0.044 0.000 0.846 5 S HN 0.469 nan 8.310 nan 0.000 0.495 6 R N 0.319 120.895 120.500 0.127 0.000 3.989 6 R HA -0.153 4.187 4.340 0.000 0.000 0.377 6 R C -0.739 175.548 176.300 -0.021 0.000 1.158 6 R CA 1.433 57.549 56.100 0.026 0.000 1.035 6 R CB -1.643 28.648 30.300 -0.016 0.000 1.557 6 R HN 0.655 nan 8.270 nan 0.000 0.551 7 K N -0.911 119.526 120.400 0.062 0.000 2.295 7 K HA 0.862 5.182 4.320 0.000 0.000 0.239 7 K C -0.930 175.721 176.600 0.085 0.000 0.991 7 K CA -0.349 55.929 56.287 -0.015 0.000 0.845 7 K CB 2.128 34.564 32.500 -0.107 0.000 1.197 7 K HN 0.120 nan 8.250 nan 0.000 0.441 8 A N 1.179 123.973 122.820 -0.044 0.000 2.549 8 A HA 0.658 4.979 4.320 0.000 0.000 0.297 8 A C -1.665 175.904 177.584 -0.024 0.000 1.061 8 A CA -0.721 51.342 52.037 0.043 0.000 0.690 8 A CB 0.576 19.539 19.000 -0.062 0.000 1.287 8 A HN 0.479 nan 8.150 nan 0.000 0.402 9 F N 0.788 120.848 119.950 0.183 0.000 2.396 9 F HA 0.510 5.037 4.527 0.000 0.000 0.343 9 F C 0.578 176.298 175.800 -0.134 0.000 1.104 9 F CA -0.346 57.627 58.000 -0.045 0.000 1.161 9 F CB 1.904 40.856 39.000 -0.080 0.000 1.146 9 F HN 0.371 nan 8.300 nan 0.000 0.522 10 V N 5.468 125.349 119.914 -0.055 0.000 2.483 10 V HA 0.517 4.637 4.120 0.000 0.000 0.297 10 V C -1.377 174.616 176.094 -0.168 0.000 1.027 10 V CA -0.729 61.548 62.300 -0.038 0.000 0.855 10 V CB 0.817 32.687 31.823 0.078 0.000 0.995 10 V HN 0.517 nan 8.190 nan 0.000 0.424 11 F N 8.074 128.127 119.950 0.172 0.000 2.309 11 F HA 0.504 5.031 4.527 0.000 0.000 0.366 11 F C -1.551 174.313 175.800 0.108 0.000 1.104 11 F CA -2.202 55.868 58.000 0.117 0.000 1.179 11 F CB 1.244 40.281 39.000 0.062 0.000 1.437 11 F HN 0.399 nan 8.300 nan 0.000 0.528 12 P HA -0.123 nan 4.420 nan 0.000 0.218 12 P C -0.463 176.918 177.300 0.134 0.000 1.149 12 P CA 1.353 64.557 63.100 0.173 0.000 0.817 12 P CB 0.188 32.001 31.700 0.189 0.000 0.785 13 K N -1.095 119.397 120.400 0.153 0.000 2.482 13 K HA 0.386 4.706 4.320 0.000 0.000 0.257 13 K C -0.733 175.926 176.600 0.098 0.000 0.969 13 K CA -1.035 55.316 56.287 0.106 0.000 0.842 13 K CB 1.603 34.158 32.500 0.092 0.000 1.359 13 K HN -0.268 nan 8.250 nan 0.000 0.441 14 E N 1.734 121.975 120.200 0.067 0.000 2.498 14 E HA 0.007 4.357 4.350 0.000 0.000 0.252 14 E C -0.811 175.825 176.600 0.059 0.000 1.025 14 E CA 0.130 56.562 56.400 0.054 0.000 0.938 14 E CB 0.440 30.168 29.700 0.047 0.000 0.947 14 E HN 0.632 nan 8.360 nan 0.000 0.478 15 S N 2.783 118.514 115.700 0.053 0.000 2.704 15 S HA 0.325 4.795 4.470 0.000 0.000 0.296 15 S C -0.058 174.578 174.600 0.061 0.000 1.138 15 S CA -0.879 57.358 58.200 0.062 0.000 0.875 15 S CB 1.749 64.994 63.200 0.074 0.000 1.151 15 S HN 0.524 nan 8.310 nan 0.000 0.500 16 D N -0.647 119.806 120.400 0.089 0.000 2.479 16 D HA 0.157 4.797 4.640 0.000 0.000 0.221 16 D C 1.504 177.921 176.300 0.196 0.000 1.104 16 D CA 1.093 55.169 54.000 0.127 0.000 0.849 16 D CB 0.512 41.379 40.800 0.111 0.000 1.072 16 D HN 0.700 nan 8.370 nan 0.000 0.502 17 T N -3.043 111.608 114.554 0.163 0.000 2.971 17 T HA 0.266 4.616 4.350 0.000 0.000 0.252 17 T C 0.788 175.598 174.700 0.184 0.000 1.022 17 T CA -0.267 61.960 62.100 0.212 0.000 0.980 17 T CB 0.167 69.116 68.868 0.135 0.000 1.044 17 T HN -0.186 nan 8.240 nan 0.000 0.501 18 S N 2.400 118.162 115.700 0.105 0.000 2.523 18 S HA 0.627 5.097 4.470 0.000 0.000 0.275 18 S C -0.853 173.807 174.600 0.101 0.000 1.281 18 S CA -0.735 57.513 58.200 0.080 0.000 1.050 18 S CB -0.020 63.281 63.200 0.169 0.000 0.937 18 S HN 0.710 nan 8.310 nan 0.000 0.492 19 Y N -1.055 119.245 120.300 0.001 0.000 2.732 19 Y HA 0.634 5.184 4.550 0.000 0.000 0.342 19 Y C -2.000 173.900 175.900 0.000 0.000 1.203 19 Y CA -1.421 56.631 58.100 -0.080 0.000 1.092 19 Y CB 0.502 38.727 38.460 -0.391 0.000 1.345 19 Y HN 0.279 nan 8.280 nan 0.000 0.458 20 V N 2.096 122.102 119.914 0.153 0.000 2.531 20 V HA 0.579 4.699 4.120 0.000 0.000 0.301 20 V C -0.524 175.655 176.094 0.142 0.000 1.034 20 V CA -0.568 61.711 62.300 -0.035 0.000 0.865 20 V CB 1.620 33.197 31.823 -0.409 0.000 0.995 20 V HN 0.850 nan 8.190 nan 0.000 0.424 21 S N 4.857 120.660 115.700 0.171 0.000 2.480 21 S HA 0.709 5.179 4.470 0.000 0.000 0.286 21 S C -0.817 173.879 174.600 0.161 0.000 1.180 21 S CA -0.451 57.852 58.200 0.172 0.000 1.075 21 S CB 0.595 63.909 63.200 0.190 0.000 0.996 21 S HN 0.452 nan 8.310 nan 0.000 0.487 22 L N 5.038 126.347 121.223 0.144 0.000 2.307 22 L HA 0.523 4.863 4.340 0.000 0.000 0.284 22 L C -0.055 176.893 176.870 0.131 0.000 1.023 22 L CA 0.044 55.003 54.840 0.198 0.000 0.810 22 L CB 1.466 43.680 42.059 0.258 0.000 1.231 22 L HN 0.633 nan 8.230 nan 0.000 0.423 23 K N 2.826 123.309 120.400 0.138 0.000 2.281 23 K HA 0.728 5.048 4.320 0.000 0.000 0.272 23 K C -0.635 176.033 176.600 0.114 0.000 1.048 23 K CA -0.306 56.039 56.287 0.097 0.000 0.898 23 K CB 1.339 33.884 32.500 0.074 0.000 1.128 23 K HN 0.680 nan 8.250 nan 0.000 0.460 24 A N 4.140 127.026 122.820 0.110 0.000 2.304 24 A HA 0.441 4.761 4.320 0.000 0.000 0.323 24 A C -2.151 175.498 177.584 0.110 0.000 1.195 24 A CA -1.435 50.680 52.037 0.130 0.000 0.826 24 A CB 0.349 19.455 19.000 0.176 0.000 1.184 24 A HN 0.557 nan 8.150 nan 0.000 0.496 25 P HA 0.254 nan 4.420 nan 0.000 0.219 25 P C -0.937 176.424 177.300 0.101 0.000 1.832 25 P CA -0.172 62.981 63.100 0.089 0.000 1.014 25 P CB -0.048 31.698 31.700 0.076 0.000 1.939 26 L N 2.526 123.819 121.223 0.116 0.000 2.326 26 L HA 0.272 4.612 4.340 0.000 0.000 0.278 26 L C 1.590 178.526 176.870 0.110 0.000 1.092 26 L CA 0.643 55.562 54.840 0.131 0.000 0.810 26 L CB 1.240 43.403 42.059 0.172 0.000 1.153 26 L HN 0.229 nan 8.230 nan 0.000 0.439 27 T N -0.349 114.270 114.554 0.107 0.000 3.098 27 T HA 0.278 4.628 4.350 0.000 0.000 0.246 27 T C 0.696 175.452 174.700 0.093 0.000 0.983 27 T CA -0.299 61.854 62.100 0.089 0.000 1.094 27 T CB 0.201 69.115 68.868 0.077 0.000 1.035 27 T HN 0.195 nan 8.240 nan 0.000 0.456 28 K N 3.308 123.772 120.400 0.106 0.000 2.143 28 K HA 0.458 4.778 4.320 0.000 0.000 0.272 28 K C -2.607 174.072 176.600 0.132 0.000 1.001 28 K CA -2.385 53.967 56.287 0.108 0.000 0.915 28 K CB 1.133 33.699 32.500 0.110 0.000 1.047 28 K HN 0.294 nan 8.250 nan 0.000 0.458 29 P HA 0.124 nan 4.420 nan 0.000 0.275 29 P C -0.476 176.935 177.300 0.185 0.000 1.228 29 P CA -0.618 62.571 63.100 0.147 0.000 0.786 29 P CB 0.584 32.349 31.700 0.108 0.000 0.927 30 L N 3.771 125.135 121.223 0.234 0.000 2.367 30 L HA 0.159 4.499 4.340 0.000 0.000 0.275 30 L C 1.559 178.674 176.870 0.408 0.000 1.129 30 L CA 0.643 55.673 54.840 0.316 0.000 0.839 30 L CB -0.152 42.109 42.059 0.338 0.000 1.133 30 L HN 0.390 nan 8.230 nan 0.000 0.453 31 K N 1.948 122.553 120.400 0.341 0.000 2.374 31 K HA 0.532 4.852 4.320 0.000 0.000 0.202 31 K C -0.050 176.593 176.600 0.071 0.000 1.040 31 K CA 0.152 56.580 56.287 0.235 0.000 1.085 31 K CB 1.175 33.746 32.500 0.119 0.000 0.873 31 K HN 0.697 nan 8.250 nan 0.000 0.539 32 A N 0.678 123.670 122.820 0.286 0.000 2.522 32 A HA 0.655 4.975 4.320 0.000 0.000 0.291 32 A C -1.677 176.200 177.584 0.487 0.000 1.039 32 A CA -0.926 51.217 52.037 0.176 0.000 0.643 32 A CB 0.670 19.673 19.000 0.004 0.000 1.310 32 A HN 0.126 nan 8.150 nan 0.000 0.436 33 F N -2.393 117.711 119.950 0.257 0.000 2.799 33 F HA 0.791 5.318 4.527 0.000 0.000 0.316 33 F C -0.893 174.974 175.800 0.113 0.000 1.155 33 F CA -0.478 57.639 58.000 0.194 0.000 0.916 33 F CB 1.072 40.205 39.000 0.223 0.000 1.294 33 F HN 0.615 nan 8.300 nan 0.000 0.447 34 T N 2.017 116.732 114.554 0.270 0.000 2.991 34 T HA 0.612 4.962 4.350 0.000 0.000 0.303 34 T C -1.706 173.167 174.700 0.288 0.000 1.015 34 T CA -0.717 61.428 62.100 0.074 0.000 1.007 34 T CB 1.585 70.302 68.868 -0.253 0.000 1.034 34 T HN 1.282 nan 8.240 nan 0.000 0.446 35 V N 2.730 122.728 119.914 0.140 0.000 2.577 35 V HA 0.764 4.884 4.120 0.000 0.000 0.303 35 V C -0.961 175.046 176.094 -0.146 0.000 1.042 35 V CA -0.417 61.888 62.300 0.009 0.000 0.872 35 V CB 0.611 32.300 31.823 -0.224 0.000 0.998 35 V HN 1.093 nan 8.190 nan 0.000 0.423 36 c N 6.851 125.400 118.600 -0.086 0.000 2.529 36 c HA 0.994 5.564 4.570 0.000 0.000 0.329 36 c C -0.356 173.572 174.090 -0.270 0.000 1.194 36 c CA -0.669 55.511 56.329 -0.248 0.000 1.779 36 c CB 0.796 43.230 42.510 -0.126 0.000 2.322 36 c HN 1.205 nan 8.230 nan 0.000 0.500 37 L N 0.004 120.981 121.223 -0.410 0.000 2.838 37 L HA 0.641 4.981 4.340 0.000 0.000 0.266 37 L C -1.184 175.490 176.870 -0.325 0.000 1.040 37 L CA -0.527 54.148 54.840 -0.276 0.000 0.906 37 L CB 1.221 43.187 42.059 -0.156 0.000 1.501 37 L HN 0.712 nan 8.230 nan 0.000 0.407 38 H N 0.242 119.132 119.070 -0.301 0.000 2.529 38 H HA 0.828 5.384 4.556 0.000 0.000 0.348 38 H C -1.478 173.568 175.328 -0.470 0.000 1.079 38 H CA -0.237 55.469 56.048 -0.571 0.000 1.198 38 H CB 1.710 30.784 29.762 -1.148 0.000 1.521 38 H HN 0.697 nan 8.280 nan 0.000 0.514 39 F N 2.212 121.968 119.950 -0.324 0.000 2.626 39 F HA 0.544 5.071 4.527 0.000 0.000 0.311 39 F C -2.294 173.557 175.800 0.084 0.000 1.088 39 F CA -1.179 56.777 58.000 -0.073 0.000 0.949 39 F CB 1.471 40.504 39.000 0.055 0.000 1.322 39 F HN 0.413 nan 8.300 nan 0.000 0.461 40 Y N 1.707 122.100 120.300 0.154 0.000 2.287 40 Y HA 0.589 5.139 4.550 0.000 0.000 0.325 40 Y C -1.246 174.736 175.900 0.137 0.000 1.139 40 Y CA -1.002 57.145 58.100 0.080 0.000 1.167 40 Y CB 1.214 39.846 38.460 0.287 0.000 1.158 40 Y HN 1.095 nan 8.280 nan 0.000 0.434 41 T N 3.123 117.709 114.554 0.053 0.000 2.841 41 T HA 0.377 4.727 4.350 0.000 0.000 0.296 41 T C -0.194 174.402 174.700 -0.172 0.000 1.166 41 T CA -0.365 61.634 62.100 -0.168 0.000 1.007 41 T CB 1.956 70.660 68.868 -0.273 0.000 1.253 41 T HN 0.730 nan 8.240 nan 0.000 0.511 42 E N 0.881 120.975 120.200 -0.178 0.000 2.526 42 E HA 0.194 4.544 4.350 0.000 0.000 0.208 42 E C 1.160 177.732 176.600 -0.048 0.000 0.997 42 E CA -0.029 56.312 56.400 -0.097 0.000 0.961 42 E CB 0.231 29.875 29.700 -0.092 0.000 1.030 42 E HN 0.366 nan 8.360 nan 0.000 0.483 43 L N 0.511 121.687 121.223 -0.078 0.000 2.141 43 L HA -0.097 4.243 4.340 0.000 0.000 0.209 43 L C 2.053 179.042 176.870 0.198 0.000 1.094 43 L CA 1.348 56.218 54.840 0.049 0.000 0.763 43 L CB -0.797 41.279 42.059 0.029 0.000 0.908 43 L HN 0.061 nan 8.230 nan 0.000 0.437 44 S N -0.458 115.336 115.700 0.156 0.000 2.422 44 S HA -0.292 4.178 4.470 0.000 0.000 0.241 44 S C 1.959 176.737 174.600 0.297 0.000 1.076 44 S CA 1.897 60.123 58.200 0.044 0.000 1.066 44 S CB -0.504 62.461 63.200 -0.391 0.000 0.890 44 S HN 0.539 nan 8.310 nan 0.000 0.465 45 S N -0.010 115.795 115.700 0.175 0.000 2.528 45 S HA 0.035 4.505 4.470 0.000 0.000 0.219 45 S C 1.975 176.666 174.600 0.152 0.000 0.985 45 S CA 0.963 59.261 58.200 0.163 0.000 0.914 45 S CB 0.044 63.304 63.200 0.100 0.000 0.776 45 S HN 0.877 nan 8.310 nan 0.000 0.526 46 T N 0.306 114.957 114.554 0.161 0.000 3.125 46 T HA 0.267 4.617 4.350 0.000 0.000 0.252 46 T C 0.559 175.346 174.700 0.145 0.000 0.981 46 T CA -0.474 61.704 62.100 0.129 0.000 1.069 46 T CB 0.195 69.121 68.868 0.096 0.000 1.091 46 T HN 0.458 nan 8.240 nan 0.000 0.460 47 R N 0.124 120.740 120.500 0.192 0.000 2.885 47 R HA 0.776 5.116 4.340 0.000 0.000 0.260 47 R C -0.026 176.415 176.300 0.235 0.000 1.107 47 R CA -0.939 55.272 56.100 0.184 0.000 0.978 47 R CB 0.773 31.167 30.300 0.156 0.000 1.227 47 R HN 0.183 nan 8.270 nan 0.000 0.473 48 G N -0.286 108.606 108.800 0.153 0.000 2.477 48 G HA2 0.573 4.533 3.960 0.000 0.000 0.304 48 G HA3 0.573 4.533 3.960 0.000 0.000 0.304 48 G C -1.393 173.415 174.900 -0.153 0.000 1.175 48 G CA -0.652 44.425 45.100 -0.039 0.000 0.907 48 G HN 0.642 nan 8.290 nan 0.000 0.509 49 Y N -2.004 117.857 120.300 -0.732 0.000 2.624 49 Y HA 0.698 5.248 4.550 0.000 0.000 0.334 49 Y C -0.366 174.971 175.900 -0.937 0.000 1.155 49 Y CA -1.644 56.105 58.100 -0.586 0.000 1.046 49 Y CB 1.106 39.416 38.460 -0.251 0.000 1.316 49 Y HN 0.583 nan 8.280 nan 0.000 0.457 50 S N 1.632 117.275 115.700 -0.096 0.000 2.475 50 S HA 0.525 4.995 4.470 0.000 0.000 0.281 50 S C 0.289 174.942 174.600 0.087 0.000 1.198 50 S CA -0.541 57.717 58.200 0.097 0.000 1.063 50 S CB 0.106 63.437 63.200 0.218 0.000 0.972 50 S HN 0.730 nan 8.310 nan 0.000 0.486 51 I N 3.252 123.894 120.570 0.121 0.000 2.512 51 I HA 0.296 4.466 4.170 0.000 0.000 0.247 51 I C -0.042 176.214 176.117 0.232 0.000 1.094 51 I CA 0.361 61.714 61.300 0.088 0.000 1.427 51 I CB 0.172 38.163 38.000 -0.015 0.000 1.149 51 I HN 0.557 nan 8.210 nan 0.000 0.438 52 F N 0.618 120.633 119.950 0.108 0.000 2.562 52 F HA 0.486 5.013 4.527 0.000 0.000 0.319 52 F C -0.433 175.449 175.800 0.137 0.000 1.154 52 F CA -0.745 57.331 58.000 0.126 0.000 0.931 52 F CB 1.774 40.865 39.000 0.152 0.000 1.198 52 F HN -0.365 nan 8.300 nan 0.000 0.444 53 S N 6.197 121.693 115.700 -0.341 0.000 2.669 53 S HA 0.370 4.840 4.470 0.000 0.000 0.315 53 S C -1.758 172.625 174.600 -0.362 0.000 1.106 53 S CA -0.296 57.763 58.200 -0.235 0.000 1.107 53 S CB 0.152 63.279 63.200 -0.123 0.000 0.990 53 S HN 0.582 nan 8.310 nan 0.000 0.471 54 Y N 4.612 124.677 120.300 -0.391 0.000 2.369 54 Y HA 0.658 5.208 4.550 0.000 0.000 0.337 54 Y C -0.161 175.636 175.900 -0.172 0.000 0.961 54 Y CA -0.426 57.489 58.100 -0.308 0.000 1.186 54 Y CB 0.660 38.993 38.460 -0.211 0.000 1.139 54 Y HN 0.741 nan 8.280 nan 0.000 0.494 55 A N 4.211 126.860 122.820 -0.285 0.000 2.356 55 A HA 0.856 5.176 4.320 0.000 0.000 0.323 55 A C -0.602 176.924 177.584 -0.098 0.000 1.119 55 A CA -0.590 51.359 52.037 -0.147 0.000 0.790 55 A CB 1.163 20.077 19.000 -0.144 0.000 1.273 55 A HN 0.641 nan 8.150 nan 0.000 0.452 56 T N 0.317 114.942 114.554 0.118 0.000 2.940 56 T HA 0.360 4.710 4.350 0.000 0.000 0.288 56 T C 1.110 175.985 174.700 0.292 0.000 1.045 56 T CA -0.647 61.602 62.100 0.248 0.000 1.018 56 T CB 1.795 70.750 68.868 0.145 0.000 1.151 56 T HN 0.658 nan 8.240 nan 0.000 0.529 57 K N 0.337 120.777 120.400 0.067 0.000 2.097 57 K HA -0.045 4.275 4.320 0.000 0.000 0.205 57 K C 2.400 178.985 176.600 -0.025 0.000 1.050 57 K CA 0.862 57.076 56.287 -0.121 0.000 0.938 57 K CB 0.068 32.330 32.500 -0.396 0.000 0.718 57 K HN 0.377 nan 8.250 nan 0.000 0.442 58 R N 0.426 120.924 120.500 -0.003 0.000 2.093 58 R HA -0.075 4.265 4.340 0.000 0.000 0.224 58 R C 0.029 176.351 176.300 0.037 0.000 1.101 58 R CA 1.059 57.166 56.100 0.013 0.000 0.979 58 R CB 0.239 30.550 30.300 0.019 0.000 0.877 58 R HN 0.047 nan 8.270 nan 0.000 0.441 59 Q N 1.421 121.259 119.800 0.064 0.000 2.303 59 Q HA 0.096 4.436 4.340 0.000 0.000 0.267 59 Q C -0.319 175.713 176.000 0.052 0.000 1.011 59 Q CA -0.456 55.381 55.803 0.056 0.000 0.740 59 Q CB 1.820 30.610 28.738 0.086 0.000 1.250 59 Q HN 0.273 nan 8.270 nan 0.000 0.458 60 D N 2.556 122.970 120.400 0.022 0.000 2.219 60 D HA -0.141 4.499 4.640 0.000 0.000 0.205 60 D C -0.509 175.781 176.300 -0.016 0.000 0.970 60 D CA 0.751 54.755 54.000 0.007 0.000 0.851 60 D CB 0.168 40.960 40.800 -0.013 0.000 0.943 60 D HN 0.620 nan 8.370 nan 0.000 0.488 61 N N 0.320 119.003 118.700 -0.029 0.000 2.914 61 N HA 0.077 4.817 4.740 0.000 0.000 0.304 61 N C 0.301 175.777 175.510 -0.057 0.000 1.727 61 N CA -0.252 52.767 53.050 -0.052 0.000 0.986 61 N CB 1.169 39.599 38.487 -0.094 0.000 1.297 61 N HN -0.049 nan 8.380 nan 0.000 0.490 62 E N 1.090 121.303 120.200 0.021 0.000 2.051 62 E HA -0.040 4.310 4.350 0.000 0.000 0.192 62 E C 0.084 176.634 176.600 -0.084 0.000 0.991 62 E CA 1.078 57.508 56.400 0.050 0.000 0.799 62 E CB 0.252 30.112 29.700 0.267 0.000 0.748 62 E HN 0.536 nan 8.360 nan 0.000 0.449 63 I N -0.501 120.044 120.570 -0.041 0.000 2.627 63 I HA 0.432 4.602 4.170 0.000 0.000 0.288 63 I C -2.174 173.962 176.117 0.031 0.000 1.202 63 I CA -0.984 60.237 61.300 -0.130 0.000 1.050 63 I CB 1.759 39.565 38.000 -0.325 0.000 1.264 63 I HN -0.009 nan 8.210 nan 0.000 0.429 64 L N 7.854 129.078 121.223 0.001 0.000 2.464 64 L HA 0.726 5.066 4.340 0.000 0.000 0.266 64 L C -1.852 175.175 176.870 0.261 0.000 0.965 64 L CA -0.286 54.634 54.840 0.134 0.000 0.833 64 L CB 1.820 43.903 42.059 0.039 0.000 1.296 64 L HN 0.635 nan 8.230 nan 0.000 0.405 65 I N 4.992 125.823 120.570 0.435 0.000 2.362 65 I HA 0.471 4.641 4.170 0.000 0.000 0.289 65 I C -1.131 175.264 176.117 0.462 0.000 0.994 65 I CA -0.364 61.256 61.300 0.533 0.000 1.158 65 I CB 1.557 39.884 38.000 0.545 0.000 1.315 65 I HN 0.524 nan 8.210 nan 0.000 0.451 66 F N 6.455 126.552 119.950 0.245 0.000 2.613 66 F HA 0.455 4.982 4.527 0.000 0.000 0.310 66 F C -1.570 174.278 175.800 0.080 0.000 1.085 66 F CA -0.725 57.342 58.000 0.111 0.000 0.945 66 F CB 2.433 41.445 39.000 0.020 0.000 1.298 66 F HN 0.453 nan 8.300 nan 0.000 0.455 67 W N 5.950 126.803 121.300 -0.744 0.000 2.294 67 W HA 0.487 5.147 4.660 0.000 0.000 0.314 67 W C -1.221 174.949 176.519 -0.582 0.000 1.044 67 W CA -0.855 56.062 57.345 -0.713 0.000 1.284 67 W CB 1.595 30.329 29.460 -1.211 0.000 1.231 67 W HN 0.634 nan 8.180 nan 0.000 0.419 68 S N 5.889 121.202 115.700 -0.644 0.000 2.410 68 S HA 0.166 4.636 4.470 0.000 0.000 0.304 68 S C 0.093 174.253 174.600 -0.734 0.000 1.095 68 S CA -0.653 57.327 58.200 -0.367 0.000 1.089 68 S CB 1.483 64.608 63.200 -0.125 0.000 0.968 68 S HN 0.470 nan 8.310 nan 0.000 0.480 69 K N 2.175 122.329 120.400 -0.409 0.000 2.548 69 K HA -0.130 4.190 4.320 0.000 0.000 0.277 69 K C -0.016 176.455 176.600 -0.215 0.000 1.001 69 K CA 1.190 57.367 56.287 -0.183 0.000 1.102 69 K CB -0.246 32.271 32.500 0.029 0.000 0.848 69 K HN 0.874 nan 8.250 nan 0.000 0.487 70 D N 1.720 122.040 120.400 -0.134 0.000 2.978 70 D HA -0.249 4.391 4.640 0.000 0.000 0.205 70 D C 0.825 177.006 176.300 -0.199 0.000 1.093 70 D CA 1.672 55.609 54.000 -0.105 0.000 1.006 70 D CB -0.816 39.952 40.800 -0.055 0.000 1.116 70 D HN 0.612 nan 8.370 nan 0.000 0.419 71 I N -1.764 118.570 120.570 -0.394 0.000 3.623 71 I HA 0.461 4.631 4.170 0.000 0.000 0.253 71 I C 1.559 177.388 176.117 -0.479 0.000 1.144 71 I CA 0.634 61.717 61.300 -0.362 0.000 1.461 71 I CB 0.495 38.304 38.000 -0.319 0.000 1.575 71 I HN 0.195 nan 8.210 nan 0.000 0.445 72 G N -0.419 107.851 108.800 -0.882 0.000 2.373 72 G HA2 0.078 4.038 3.960 0.000 0.000 0.250 72 G HA3 0.078 4.038 3.960 0.000 0.000 0.250 72 G C -1.824 172.595 174.900 -0.802 0.000 1.304 72 G CA -0.816 43.748 45.100 -0.892 0.000 0.948 72 G HN -0.060 nan 8.290 nan 0.000 0.474 73 Y N 0.890 121.136 120.300 -0.091 0.000 2.335 73 Y HA 0.590 5.140 4.550 0.000 0.000 0.331 73 Y C 0.988 176.850 175.900 -0.062 0.000 1.094 73 Y CA 0.421 58.528 58.100 0.011 0.000 1.253 73 Y CB 1.837 40.237 38.460 -0.101 0.000 1.203 73 Y HN 0.432 nan 8.280 nan 0.000 0.508 74 S N 5.471 121.288 115.700 0.195 0.000 2.532 74 S HA 0.383 4.853 4.470 0.000 0.000 0.318 74 S C -1.298 173.466 174.600 0.274 0.000 1.083 74 S CA -0.578 57.699 58.200 0.128 0.000 1.131 74 S CB -0.378 62.871 63.200 0.083 0.000 0.973 74 S HN 0.444 nan 8.310 nan 0.000 0.468 75 F N 5.403 125.411 119.950 0.097 0.000 2.385 75 F HA 0.583 5.110 4.527 0.000 0.000 0.360 75 F C 0.163 176.017 175.800 0.091 0.000 1.122 75 F CA -0.332 57.791 58.000 0.205 0.000 1.090 75 F CB 1.443 40.666 39.000 0.370 0.000 1.150 75 F HN 0.470 nan 8.300 nan 0.000 0.472 76 T N 6.323 120.568 114.554 -0.515 0.000 2.841 76 T HA 0.623 4.973 4.350 0.000 0.000 0.285 76 T C -1.800 172.505 174.700 -0.658 0.000 0.991 76 T CA -0.643 61.153 62.100 -0.508 0.000 0.966 76 T CB 1.073 69.778 68.868 -0.271 0.000 0.962 76 T HN 0.701 nan 8.240 nan 0.000 0.438 77 V N 4.529 124.061 119.914 -0.638 0.000 2.577 77 V HA 0.749 4.869 4.120 0.000 0.000 0.303 77 V C 0.697 176.418 176.094 -0.621 0.000 1.042 77 V CA 0.712 62.646 62.300 -0.609 0.000 0.872 77 V CB 0.727 32.117 31.823 -0.721 0.000 0.998 77 V HN 1.714 nan 8.190 nan 0.000 0.423 78 G N 4.353 112.817 108.800 -0.559 0.000 2.225 78 G HA2 0.088 4.049 3.960 0.000 0.000 0.264 78 G HA3 0.088 4.049 3.960 0.000 0.000 0.264 78 G C 1.459 176.109 174.900 -0.417 0.000 1.060 78 G CA 0.862 45.544 45.100 -0.697 0.000 0.833 78 G HN 2.638 nan 8.290 nan 0.000 0.498 79 G N -1.926 106.708 108.800 -0.277 0.000 2.245 79 G HA2 -0.134 3.826 3.960 0.000 0.000 0.264 79 G HA3 -0.134 3.826 3.960 0.000 0.000 0.264 79 G C 0.585 175.362 174.900 -0.206 0.000 0.985 79 G CA 0.922 45.903 45.100 -0.198 0.000 0.625 79 G HN 1.852 nan 8.290 nan 0.000 0.536 80 S N 0.818 116.364 115.700 -0.255 0.000 2.438 80 S HA 0.527 4.997 4.470 0.000 0.000 0.293 80 S C 0.064 174.533 174.600 -0.219 0.000 1.141 80 S CA -0.423 57.652 58.200 -0.209 0.000 1.080 80 S CB 1.991 65.077 63.200 -0.189 0.000 0.978 80 S HN 0.528 nan 8.310 nan 0.000 0.479 81 E N 2.737 122.830 120.200 -0.179 0.000 2.283 81 E HA 0.653 5.003 4.350 0.000 0.000 0.267 81 E C -1.030 175.484 176.600 -0.144 0.000 1.045 81 E CA -0.505 55.793 56.400 -0.171 0.000 0.884 81 E CB 0.906 30.508 29.700 -0.164 0.000 1.106 81 E HN 0.585 nan 8.360 nan 0.000 0.408 82 I N 2.643 123.131 120.570 -0.138 0.000 2.841 82 I HA 0.242 4.412 4.170 0.000 0.000 0.298 82 I C -1.914 174.032 176.117 -0.284 0.000 1.304 82 I CA -0.899 60.288 61.300 -0.188 0.000 1.019 82 I CB 1.643 39.565 38.000 -0.130 0.000 1.282 82 I HN 0.442 nan 8.210 nan 0.000 0.432 83 L N 6.100 127.073 121.223 -0.417 0.000 2.346 83 L HA 0.543 4.883 4.340 0.000 0.000 0.274 83 L C -1.271 175.194 176.870 -0.675 0.000 1.007 83 L CA -0.174 54.411 54.840 -0.424 0.000 0.818 83 L CB 1.555 43.458 42.059 -0.260 0.000 1.284 83 L HN 0.292 nan 8.230 nan 0.000 0.424 84 F N 1.675 121.535 119.950 -0.151 0.000 2.443 84 F HA 0.364 4.891 4.527 0.000 0.000 0.369 84 F C 0.458 176.208 175.800 -0.084 0.000 1.090 84 F CA -0.880 57.031 58.000 -0.149 0.000 1.129 84 F CB 0.760 39.554 39.000 -0.342 0.000 1.367 84 F HN 0.400 nan 8.300 nan 0.000 0.465 85 E N 2.136 122.362 120.200 0.044 0.000 2.415 85 E HA 0.260 4.610 4.350 0.000 0.000 0.263 85 E C -0.655 175.990 176.600 0.075 0.000 0.995 85 E CA 0.008 56.407 56.400 -0.002 0.000 0.915 85 E CB 1.679 31.363 29.700 -0.027 0.000 0.951 85 E HN 0.196 nan 8.360 nan 0.000 0.449 86 V N 6.049 125.991 119.914 0.046 0.000 2.385 86 V HA 0.090 4.210 4.120 0.000 0.000 0.277 86 V C -1.223 174.945 176.094 0.124 0.000 1.012 86 V CA -1.038 61.354 62.300 0.153 0.000 0.832 86 V CB 1.315 33.327 31.823 0.314 0.000 1.028 86 V HN 0.669 nan 8.190 nan 0.000 0.436 87 P HA -0.092 nan 4.420 nan 0.000 0.212 87 P C 0.461 177.824 177.300 0.105 0.000 1.180 87 P CA 0.791 63.935 63.100 0.074 0.000 0.906 87 P CB 0.707 32.438 31.700 0.052 0.000 0.782 88 E N 0.610 120.872 120.200 0.104 0.000 2.052 88 E HA 0.285 4.635 4.350 0.000 0.000 0.283 88 E C -0.895 175.780 176.600 0.126 0.000 1.071 88 E CA -0.523 55.937 56.400 0.099 0.000 0.851 88 E CB 0.790 30.534 29.700 0.072 0.000 1.066 88 E HN -0.157 nan 8.360 nan 0.000 0.396 89 V N 4.433 124.432 119.914 0.141 0.000 2.509 89 V HA 0.292 4.412 4.120 0.000 0.000 0.284 89 V C -0.148 175.981 176.094 0.058 0.000 1.047 89 V CA 0.103 62.474 62.300 0.118 0.000 0.952 89 V CB 1.728 33.640 31.823 0.149 0.000 0.988 89 V HN 0.726 nan 8.190 nan 0.000 0.469 90 T N 4.653 119.224 114.554 0.029 0.000 2.885 90 T HA 0.468 4.818 4.350 0.000 0.000 0.285 90 T C -0.996 173.712 174.700 0.013 0.000 1.019 90 T CA -0.375 61.741 62.100 0.026 0.000 1.010 90 T CB 1.606 70.491 68.868 0.030 0.000 1.022 90 T HN 0.746 nan 8.240 nan 0.000 0.466 91 V N 4.191 124.130 119.914 0.041 0.000 2.348 91 V HA 0.839 4.959 4.120 0.000 0.000 0.270 91 V C -0.246 175.916 176.094 0.114 0.000 1.037 91 V CA 0.448 62.803 62.300 0.091 0.000 0.872 91 V CB -0.318 31.566 31.823 0.102 0.000 1.002 91 V HN 1.229 nan 8.190 nan 0.000 0.464 92 A N 6.737 129.612 122.820 0.092 0.000 2.549 92 A HA 0.749 5.069 4.320 0.000 0.000 0.291 92 A C -3.287 174.102 177.584 -0.324 0.000 1.034 92 A CA -1.074 50.877 52.037 -0.144 0.000 0.655 92 A CB 1.137 20.075 19.000 -0.102 0.000 1.299 92 A HN 0.601 nan 8.150 nan 0.000 0.427 93 P HA 0.372 nan 4.420 nan 0.000 0.269 93 P C -0.688 176.440 177.300 -0.287 0.000 1.209 93 P CA -0.011 62.830 63.100 -0.432 0.000 0.776 93 P CB 0.979 32.537 31.700 -0.237 0.000 0.876 94 V N 2.779 122.424 119.914 -0.448 0.000 2.789 94 V HA 0.533 4.653 4.120 0.000 0.000 0.311 94 V C -1.490 174.313 176.094 -0.485 0.000 1.073 94 V CA -0.697 61.343 62.300 -0.433 0.000 0.921 94 V CB 1.859 33.394 31.823 -0.479 0.000 1.009 94 V HN 0.620 nan 8.190 nan 0.000 0.426 95 H N 6.067 124.828 119.070 -0.514 0.000 2.505 95 H HA 0.756 5.312 4.556 0.000 0.000 0.338 95 H C -0.566 174.494 175.328 -0.447 0.000 1.057 95 H CA -0.297 55.344 56.048 -0.679 0.000 1.202 95 H CB 1.556 30.809 29.762 -0.849 0.000 1.466 95 H HN 0.886 nan 8.280 nan 0.000 0.499 96 I N 1.901 121.982 120.570 -0.814 0.000 2.689 96 I HA 0.621 4.791 4.170 0.000 0.000 0.299 96 I C -1.223 174.392 176.117 -0.837 0.000 1.059 96 I CA -0.878 59.979 61.300 -0.740 0.000 1.055 96 I CB 1.966 39.587 38.000 -0.632 0.000 1.243 96 I HN 0.519 nan 8.210 nan 0.000 0.425 97 c N 2.974 121.139 118.600 -0.724 0.000 2.482 97 c HA 0.819 5.389 4.570 0.000 0.000 0.317 97 c C 0.056 173.786 174.090 -0.600 0.000 1.197 97 c CA -0.167 55.816 56.329 -0.577 0.000 1.432 97 c CB 1.735 43.931 42.510 -0.523 0.000 2.062 97 c HN 0.899 nan 8.230 nan 0.000 0.471 98 T N 2.038 116.284 114.554 -0.514 0.000 2.912 98 T HA 0.821 5.171 4.350 0.000 0.000 0.299 98 T C -0.787 173.712 174.700 -0.335 0.000 1.052 98 T CA -0.176 61.608 62.100 -0.525 0.000 0.996 98 T CB 1.198 69.644 68.868 -0.704 0.000 1.070 98 T HN 0.949 nan 8.240 nan 0.000 0.465 99 S N 2.957 118.463 115.700 -0.323 0.000 2.564 99 S HA 0.815 5.285 4.470 0.000 0.000 0.274 99 S C -1.667 172.788 174.600 -0.241 0.000 1.124 99 S CA -1.001 57.011 58.200 -0.313 0.000 0.869 99 S CB 1.659 64.718 63.200 -0.236 0.000 1.105 99 S HN 0.908 nan 8.310 nan 0.000 0.472 100 W N 1.506 122.422 121.300 -0.639 0.000 3.032 100 W HA 0.685 5.345 4.660 0.000 0.000 0.335 100 W C -1.620 174.757 176.519 -0.237 0.000 1.154 100 W CA -0.469 56.657 57.345 -0.365 0.000 1.204 100 W CB 1.448 30.718 29.460 -0.317 0.000 1.416 100 W HN 0.945 nan 8.180 nan 0.000 0.521 101 E N 3.685 123.284 120.200 -1.002 0.000 2.244 101 E HA 0.228 4.578 4.350 0.000 0.000 0.260 101 E C 0.183 176.041 176.600 -1.237 0.000 0.884 101 E CA -0.124 55.725 56.400 -0.918 0.000 0.777 101 E CB 2.311 31.765 29.700 -0.410 0.000 1.197 101 E HN 0.466 nan 8.360 nan 0.000 0.416 102 S N 3.616 118.540 115.700 -1.295 0.000 2.359 102 S HA -0.227 4.243 4.470 0.000 0.000 0.224 102 S C 1.907 176.358 174.600 -0.249 0.000 1.035 102 S CA 1.952 59.758 58.200 -0.655 0.000 1.018 102 S CB -0.254 62.812 63.200 -0.224 0.000 0.876 102 S HN 0.649 nan 8.310 nan 0.000 0.448 103 A N 0.478 123.168 122.820 -0.216 0.000 2.042 103 A HA -0.095 4.225 4.320 0.000 0.000 0.222 103 A C 2.303 179.841 177.584 -0.077 0.000 1.167 103 A CA 2.484 54.459 52.037 -0.105 0.000 0.649 103 A CB -0.650 18.296 19.000 -0.089 0.000 0.809 103 A HN 0.968 nan 8.150 nan 0.000 0.457 104 S N -4.907 110.725 115.700 -0.113 0.000 2.651 104 S HA 0.435 4.905 4.470 0.000 0.000 0.259 104 S C 1.388 175.974 174.600 -0.022 0.000 1.073 104 S CA 1.066 59.233 58.200 -0.055 0.000 1.090 104 S CB 0.133 63.300 63.200 -0.056 0.000 1.042 104 S HN 1.993 nan 8.310 nan 0.000 0.581 105 G N 1.820 110.580 108.800 -0.066 0.000 2.179 105 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 105 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 105 G C 0.019 174.980 174.900 0.102 0.000 0.977 105 G CA 0.190 45.338 45.100 0.081 0.000 0.641 105 G HN 0.615 nan 8.290 nan 0.000 0.533 106 I N 1.089 121.659 120.570 -0.000 0.000 2.517 106 I HA 0.357 4.527 4.170 0.000 0.000 0.285 106 I C 0.637 176.801 176.117 0.077 0.000 1.106 106 I CA -0.076 61.249 61.300 0.042 0.000 1.402 106 I CB 1.271 39.270 38.000 -0.002 0.000 1.399 106 I HN 0.029 nan 8.210 nan 0.000 0.535 107 V N 7.322 127.344 119.914 0.181 0.000 2.495 107 V HA 0.444 4.565 4.120 0.000 0.000 0.298 107 V C -0.356 175.818 176.094 0.134 0.000 1.031 107 V CA -0.287 62.141 62.300 0.213 0.000 0.871 107 V CB 1.896 33.983 31.823 0.440 0.000 0.988 107 V HN 0.773 nan 8.190 nan 0.000 0.432 108 E N 5.100 125.305 120.200 0.008 0.000 2.207 108 E HA 0.518 4.868 4.350 0.000 0.000 0.270 108 E C -1.767 174.719 176.600 -0.190 0.000 0.927 108 E CA -0.506 55.847 56.400 -0.078 0.000 0.799 108 E CB 2.740 32.468 29.700 0.046 0.000 1.172 108 E HN 0.654 nan 8.360 nan 0.000 0.404 109 F N 2.095 121.660 119.950 -0.640 0.000 2.579 109 F HA 0.371 4.898 4.527 0.000 0.000 0.325 109 F C -1.746 173.668 175.800 -0.643 0.000 1.162 109 F CA -0.635 56.914 58.000 -0.751 0.000 0.946 109 F CB 0.915 39.013 39.000 -1.503 0.000 1.211 109 F HN 0.417 nan 8.300 nan 0.000 0.447 110 W N 6.377 127.284 121.300 -0.655 0.000 2.417 110 W HA 0.679 5.339 4.660 0.000 0.000 0.315 110 W C -1.346 174.858 176.519 -0.525 0.000 1.045 110 W CA -1.048 56.013 57.345 -0.474 0.000 1.221 110 W CB 1.667 30.870 29.460 -0.428 0.000 1.309 110 W HN 0.168 nan 8.180 nan 0.000 0.453 111 V N 4.439 124.246 119.914 -0.179 0.000 2.384 111 V HA 0.198 4.318 4.120 0.000 0.000 0.287 111 V C -0.107 175.868 176.094 -0.197 0.000 1.020 111 V CA -0.910 61.276 62.300 -0.190 0.000 0.850 111 V CB 1.363 33.156 31.823 -0.050 0.000 0.987 111 V HN 0.635 nan 8.190 nan 0.000 0.436 112 D N 4.451 124.678 120.400 -0.287 0.000 2.723 112 D HA -0.194 4.446 4.640 0.000 0.000 0.236 112 D C 1.348 177.125 176.300 -0.872 0.000 1.138 112 D CA 1.725 55.428 54.000 -0.495 0.000 0.676 112 D CB -1.036 39.626 40.800 -0.230 0.000 1.069 112 D HN 1.383 nan 8.370 nan 0.000 0.430 113 G N -0.702 107.621 108.800 -0.794 0.000 2.205 113 G HA2 -0.367 3.593 3.960 0.000 0.000 0.261 113 G HA3 -0.367 3.593 3.960 0.000 0.000 0.261 113 G C 0.286 175.184 174.900 -0.002 0.000 0.980 113 G CA 0.792 45.566 45.100 -0.544 0.000 0.632 113 G HN 0.480 nan 8.290 nan 0.000 0.533 114 K N 1.788 122.163 120.400 -0.041 0.000 2.274 114 K HA 0.479 4.799 4.320 0.000 0.000 0.262 114 K C -2.547 173.923 176.600 -0.217 0.000 0.961 114 K CA -1.918 54.343 56.287 -0.043 0.000 0.833 114 K CB 2.752 35.205 32.500 -0.078 0.000 1.102 114 K HN 0.104 nan 8.250 nan 0.000 0.436 115 P HA 0.148 nan 4.420 nan 0.000 0.279 115 P C -0.730 176.198 177.300 -0.621 0.000 1.239 115 P CA -0.425 61.973 63.100 -1.171 0.000 0.789 115 P CB 0.988 31.615 31.700 -1.789 0.000 0.933 116 R N 1.381 121.540 120.500 -0.568 0.000 2.553 116 R HA 0.429 4.769 4.340 0.000 0.000 0.263 116 R C 0.112 176.244 176.300 -0.281 0.000 1.066 116 R CA -1.056 54.855 56.100 -0.314 0.000 1.135 116 R CB 0.209 30.317 30.300 -0.320 0.000 1.148 116 R HN 0.291 nan 8.270 nan 0.000 0.558 117 V N 1.750 121.606 119.914 -0.097 0.000 3.287 117 V HA 0.072 4.192 4.120 0.000 0.000 0.306 117 V C 1.101 177.200 176.094 0.007 0.000 1.103 117 V CA -0.043 62.226 62.300 -0.052 0.000 1.159 117 V CB 0.005 31.833 31.823 0.009 0.000 1.036 117 V HN 0.495 nan 8.190 nan 0.000 0.487 118 R N 2.100 122.598 120.500 -0.004 0.000 2.357 118 R HA 0.521 4.861 4.340 0.000 0.000 0.296 118 R C -0.459 175.898 176.300 0.095 0.000 1.052 118 R CA -0.469 55.655 56.100 0.040 0.000 0.988 118 R CB 0.838 31.141 30.300 0.004 0.000 1.025 118 R HN 0.660 nan 8.270 nan 0.000 0.469 119 K N 0.429 120.921 120.400 0.155 0.000 2.395 119 K HA 0.342 4.662 4.320 0.000 0.000 0.245 119 K C -0.710 175.966 176.600 0.127 0.000 1.017 119 K CA -0.708 55.652 56.287 0.122 0.000 0.852 119 K CB 2.305 34.869 32.500 0.106 0.000 1.311 119 K HN 0.314 nan 8.250 nan 0.000 0.452 120 S N 1.048 116.805 115.700 0.095 0.000 2.475 120 S HA 0.692 5.162 4.470 0.000 0.000 0.298 120 S C -1.615 173.069 174.600 0.139 0.000 1.119 120 S CA -0.682 57.587 58.200 0.114 0.000 1.085 120 S CB 0.406 63.650 63.200 0.073 0.000 1.028 120 S HN 0.417 nan 8.310 nan 0.000 0.489 121 L N 4.467 125.822 121.223 0.219 0.000 2.705 121 L HA 0.491 4.831 4.340 0.000 0.000 0.260 121 L C -0.774 176.299 176.870 0.339 0.000 0.921 121 L CA -0.107 54.862 54.840 0.215 0.000 0.948 121 L CB 1.304 43.487 42.059 0.207 0.000 1.427 121 L HN 0.677 nan 8.230 nan 0.000 0.432 122 K N 2.655 123.177 120.400 0.203 0.000 3.148 122 K HA -0.213 4.107 4.320 0.000 0.000 0.267 122 K C -0.018 176.876 176.600 0.490 0.000 0.996 122 K CA 0.947 57.384 56.287 0.250 0.000 0.737 122 K CB -0.822 31.682 32.500 0.008 0.000 1.308 122 K HN 0.803 nan 8.250 nan 0.000 0.470 123 K N 0.226 120.821 120.400 0.325 0.000 2.436 123 K HA 0.125 4.445 4.320 0.000 0.000 0.275 123 K C 1.351 178.108 176.600 0.262 0.000 0.999 123 K CA 1.350 57.789 56.287 0.253 0.000 0.980 123 K CB 0.182 32.764 32.500 0.136 0.000 0.919 123 K HN 0.471 nan 8.250 nan 0.000 0.484 124 G N 2.509 111.441 108.800 0.219 0.000 2.284 124 G HA2 -0.353 3.607 3.960 0.000 0.000 0.261 124 G HA3 -0.353 3.607 3.960 0.000 0.000 0.261 124 G C 0.089 175.161 174.900 0.286 0.000 0.997 124 G CA 0.681 45.899 45.100 0.196 0.000 0.621 124 G HN 0.745 nan 8.290 nan 0.000 0.534 125 Y N 1.403 121.895 120.300 0.320 0.000 2.279 125 Y HA 0.478 5.028 4.550 0.000 0.000 0.350 125 Y C 0.807 176.966 175.900 0.430 0.000 1.288 125 Y CA 1.190 59.485 58.100 0.326 0.000 1.547 125 Y CB 1.009 39.647 38.460 0.297 0.000 1.381 125 Y HN 0.374 nan 8.280 nan 0.000 0.630 126 T N 3.247 117.624 114.554 -0.296 0.000 3.143 126 T HA 0.424 4.775 4.350 0.000 0.000 0.312 126 T C -1.801 172.805 174.700 -0.157 0.000 0.986 126 T CA -0.754 61.357 62.100 0.018 0.000 1.024 126 T CB -0.050 68.814 68.868 -0.007 0.000 1.030 126 T HN 0.513 nan 8.240 nan 0.000 0.448 127 V N 4.617 124.676 119.914 0.241 0.000 2.637 127 V HA 0.498 4.618 4.120 0.000 0.000 0.296 127 V C 1.654 177.859 176.094 0.186 0.000 1.046 127 V CA 0.142 62.583 62.300 0.235 0.000 1.066 127 V CB 1.011 32.936 31.823 0.170 0.000 0.968 127 V HN 1.067 nan 8.190 nan 0.000 0.483 128 G N 2.941 111.868 108.800 0.211 0.000 2.432 128 G HA2 0.367 4.327 3.960 0.000 0.000 0.239 128 G HA3 0.367 4.327 3.960 0.000 0.000 0.239 128 G C 0.892 175.942 174.900 0.250 0.000 1.291 128 G CA 0.207 45.420 45.100 0.188 0.000 0.863 128 G HN 1.074 nan 8.290 nan 0.000 0.560 129 A N 1.591 124.518 122.820 0.178 0.000 1.935 129 A HA 0.152 4.472 4.320 0.000 0.000 0.214 129 A C 1.322 178.999 177.584 0.155 0.000 1.178 129 A CA 1.040 53.187 52.037 0.184 0.000 0.640 129 A CB -0.206 18.875 19.000 0.135 0.000 0.825 129 A HN 0.771 nan 8.150 nan 0.000 0.447 130 E N 0.124 120.392 120.200 0.113 0.000 2.089 130 E HA 0.630 4.980 4.350 0.000 0.000 0.284 130 E C -0.492 176.182 176.600 0.123 0.000 1.023 130 E CA -0.246 56.215 56.400 0.102 0.000 0.819 130 E CB 0.833 30.576 29.700 0.071 0.000 1.076 130 E HN 0.312 nan 8.360 nan 0.000 0.396 131 A N 2.776 125.602 122.820 0.010 0.000 2.566 131 A HA 0.576 4.896 4.320 0.000 0.000 0.292 131 A C -0.923 176.432 177.584 -0.381 0.000 1.112 131 A CA -0.891 51.016 52.037 -0.216 0.000 0.707 131 A CB 2.283 20.706 19.000 -0.962 0.000 1.302 131 A HN 0.476 nan 8.150 nan 0.000 0.409 132 S N 0.767 116.047 115.700 -0.700 0.000 2.422 132 S HA 0.612 5.082 4.470 0.000 0.000 0.308 132 S C -0.698 173.581 174.600 -0.535 0.000 1.097 132 S CA -0.433 57.329 58.200 -0.729 0.000 1.099 132 S CB -0.467 62.020 63.200 -1.187 0.000 0.976 132 S HN 0.433 nan 8.310 nan 0.000 0.471 133 I N 6.433 126.788 120.570 -0.357 0.000 2.330 133 I HA 0.457 4.627 4.170 0.000 0.000 0.289 133 I C -0.382 175.617 176.117 -0.196 0.000 1.001 133 I CA -0.409 60.715 61.300 -0.294 0.000 1.193 133 I CB 1.111 39.042 38.000 -0.115 0.000 1.345 133 I HN 0.489 nan 8.210 nan 0.000 0.461 134 I N 6.525 126.948 120.570 -0.245 0.000 2.569 134 I HA 0.381 4.551 4.170 0.000 0.000 0.296 134 I C -0.964 175.083 176.117 -0.117 0.000 1.028 134 I CA -0.936 60.278 61.300 -0.144 0.000 1.082 134 I CB 2.434 40.304 38.000 -0.217 0.000 1.264 134 I HN 0.273 nan 8.210 nan 0.000 0.429 135 L N 4.185 125.410 121.223 0.004 0.000 2.307 135 L HA 0.620 4.960 4.340 0.000 0.000 0.284 135 L C 0.803 177.620 176.870 -0.087 0.000 1.023 135 L CA 0.313 55.194 54.840 0.069 0.000 0.810 135 L CB 1.119 43.326 42.059 0.247 0.000 1.231 135 L HN 0.880 nan 8.230 nan 0.000 0.423 136 G N 1.613 110.261 108.800 -0.253 0.000 2.241 136 G HA2 -0.183 3.777 3.960 0.000 0.000 0.244 136 G HA3 -0.183 3.777 3.960 0.000 0.000 0.244 136 G C 0.370 174.971 174.900 -0.499 0.000 0.998 136 G CA -0.206 44.482 45.100 -0.686 0.000 0.621 136 G HN 0.464 nan 8.290 nan 0.000 0.519 137 Q N -0.216 119.343 119.800 -0.403 0.000 2.451 137 Q HA 0.573 4.913 4.340 0.000 0.000 0.281 137 Q C -1.076 174.782 176.000 -0.235 0.000 1.099 137 Q CA -0.746 54.787 55.803 -0.449 0.000 0.806 137 Q CB 1.759 29.833 28.738 -1.107 0.000 1.419 137 Q HN 0.264 nan 8.270 nan 0.000 0.427 138 E N 1.868 122.037 120.200 -0.051 0.000 2.081 138 E HA 0.166 4.516 4.350 0.000 0.000 0.276 138 E C -0.996 175.706 176.600 0.170 0.000 0.950 138 E CA -0.339 56.111 56.400 0.084 0.000 0.776 138 E CB 0.820 30.615 29.700 0.157 0.000 1.094 138 E HN 0.445 nan 8.360 nan 0.000 0.402 139 Q N 2.578 122.443 119.800 0.108 0.000 2.313 139 Q HA 0.086 4.426 4.340 0.000 0.000 0.266 139 Q C -0.250 175.757 176.000 0.011 0.000 0.989 139 Q CA 0.291 56.151 55.803 0.094 0.000 0.890 139 Q CB 0.822 29.556 28.738 -0.006 0.000 1.200 139 Q HN 0.371 nan 8.270 nan 0.000 0.396 140 D N 0.566 120.950 120.400 -0.027 0.000 2.539 140 D HA 0.105 4.745 4.640 0.000 0.000 0.232 140 D C -0.717 175.547 176.300 -0.060 0.000 1.256 140 D CA 0.293 54.266 54.000 -0.045 0.000 0.810 140 D CB 0.779 41.553 40.800 -0.043 0.000 1.090 140 D HN 0.465 nan 8.370 nan 0.000 0.519 141 S N -0.650 115.006 115.700 -0.072 0.000 2.565 141 S HA 0.307 4.777 4.470 0.000 0.000 0.274 141 S C -0.811 173.777 174.600 -0.019 0.000 1.144 141 S CA -0.893 57.282 58.200 -0.042 0.000 0.849 141 S CB 0.751 63.904 63.200 -0.079 0.000 1.103 141 S HN -0.056 nan 8.310 nan 0.000 0.455 142 F N 3.048 122.932 119.950 -0.109 0.000 2.474 142 F HA 0.395 4.923 4.527 0.000 0.000 0.375 142 F C 1.646 177.374 175.800 -0.121 0.000 1.090 142 F CA 1.788 59.724 58.000 -0.106 0.000 1.044 142 F CB -0.605 38.343 39.000 -0.087 0.000 1.018 142 F HN 1.466 nan 8.300 nan 0.000 0.560 143 G N 3.213 111.788 108.800 -0.374 0.000 2.148 143 G HA2 -0.053 3.907 3.960 0.000 0.000 0.254 143 G HA3 -0.053 3.907 3.960 0.000 0.000 0.254 143 G C 0.257 174.959 174.900 -0.330 0.000 0.981 143 G CA 0.036 44.953 45.100 -0.305 0.000 0.670 143 G HN 1.490 nan 8.290 nan 0.000 0.528 144 G N -1.385 107.126 108.800 -0.482 0.000 2.650 144 G HA2 0.601 4.561 3.960 0.000 0.000 0.310 144 G HA3 0.601 4.561 3.960 0.000 0.000 0.310 144 G C -0.210 174.159 174.900 -0.886 0.000 1.270 144 G CA 0.427 44.931 45.100 -0.993 0.000 0.810 144 G HN 1.238 nan 8.290 nan 0.000 0.493 145 N N -1.026 117.217 118.700 -0.762 0.000 2.753 145 N HA -0.135 4.605 4.740 0.000 0.000 0.252 145 N C -0.862 174.504 175.510 -0.241 0.000 1.071 145 N CA 0.487 53.311 53.050 -0.377 0.000 0.690 145 N CB -1.128 37.237 38.487 -0.203 0.000 0.906 145 N HN 0.413 nan 8.380 nan 0.000 0.552 146 F N 0.881 120.790 119.950 -0.069 0.000 2.420 146 F HA 0.260 4.787 4.527 0.000 0.000 0.352 146 F C 1.278 177.066 175.800 -0.020 0.000 1.108 146 F CA -0.933 57.031 58.000 -0.059 0.000 1.162 146 F CB 0.596 39.555 39.000 -0.069 0.000 1.118 146 F HN 0.039 nan 8.300 nan 0.000 0.510 147 E N 1.656 121.967 120.200 0.185 0.000 2.115 147 E HA 0.265 4.615 4.350 0.000 0.000 0.282 147 E C 1.067 177.736 176.600 0.116 0.000 0.987 147 E CA -0.309 56.161 56.400 0.116 0.000 0.797 147 E CB 1.358 31.111 29.700 0.088 0.000 1.086 147 E HN 0.893 nan 8.360 nan 0.000 0.397 148 G N 2.127 110.986 108.800 0.099 0.000 2.498 148 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 148 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 148 G C 1.386 176.333 174.900 0.078 0.000 1.119 148 G CA 0.430 45.578 45.100 0.080 0.000 0.766 148 G HN 0.484 nan 8.290 nan 0.000 0.552 149 S N -0.533 115.221 115.700 0.090 0.000 2.607 149 S HA 0.056 4.526 4.470 0.000 0.000 0.224 149 S C 1.697 176.384 174.600 0.145 0.000 0.969 149 S CA 0.513 58.775 58.200 0.103 0.000 0.927 149 S CB -0.082 63.173 63.200 0.092 0.000 0.772 149 S HN 0.573 nan 8.310 nan 0.000 0.533 150 Q N 0.394 120.285 119.800 0.151 0.000 2.086 150 Q HA 0.288 4.628 4.340 0.000 0.000 0.220 150 Q C -0.200 175.872 176.000 0.119 0.000 0.792 150 Q CA -0.206 55.725 55.803 0.214 0.000 1.062 150 Q CB 1.025 29.959 28.738 0.327 0.000 1.198 150 Q HN 0.296 nan 8.270 nan 0.000 0.466 151 S N 0.997 116.727 115.700 0.050 0.000 2.603 151 S HA 0.428 4.898 4.470 0.000 0.000 0.268 151 S C -0.508 174.044 174.600 -0.080 0.000 1.317 151 S CA -0.579 57.588 58.200 -0.055 0.000 1.012 151 S CB 0.599 63.765 63.200 -0.056 0.000 0.926 151 S HN 0.339 nan 8.310 nan 0.000 0.539 152 L N 4.476 125.563 121.223 -0.226 0.000 2.295 152 L HA 0.682 5.022 4.340 0.000 0.000 0.285 152 L C -1.303 175.462 176.870 -0.174 0.000 1.035 152 L CA -0.243 54.449 54.840 -0.246 0.000 0.806 152 L CB 1.487 43.372 42.059 -0.290 0.000 1.214 152 L HN 0.420 nan 8.230 nan 0.000 0.426 153 V N 5.980 125.829 119.914 -0.109 0.000 2.349 153 V HA 0.964 5.084 4.120 0.000 0.000 0.284 153 V C 0.449 176.547 176.094 0.007 0.000 1.014 153 V CA 0.335 62.642 62.300 0.012 0.000 0.826 153 V CB 0.069 31.890 31.823 -0.004 0.000 1.009 153 V HN 1.134 nan 8.190 nan 0.000 0.431 154 G N 4.429 113.314 108.800 0.141 0.000 2.373 154 G HA2 0.206 4.166 3.960 0.000 0.000 0.250 154 G HA3 0.206 4.166 3.960 0.000 0.000 0.250 154 G C -2.042 173.021 174.900 0.271 0.000 1.304 154 G CA -0.678 44.484 45.100 0.103 0.000 0.948 154 G HN 0.527 nan 8.290 nan 0.000 0.474 155 D N -0.292 120.297 120.400 0.316 0.000 2.269 155 D HA 0.770 5.410 4.640 0.000 0.000 0.244 155 D C -0.382 176.286 176.300 0.614 0.000 0.992 155 D CA -0.136 54.134 54.000 0.451 0.000 0.894 155 D CB 2.487 43.557 40.800 0.451 0.000 1.248 155 D HN 0.588 nan 8.370 nan 0.000 0.468 156 I N 0.419 121.374 120.570 0.640 0.000 2.692 156 I HA 0.718 4.888 4.170 0.000 0.000 0.293 156 I C -0.895 175.538 176.117 0.526 0.000 1.200 156 I CA -0.150 61.493 61.300 0.573 0.000 1.036 156 I CB 1.523 39.840 38.000 0.528 0.000 1.258 156 I HN 0.529 nan 8.210 nan 0.000 0.421 157 G N 3.377 112.363 108.800 0.311 0.000 2.606 157 G HA2 0.229 4.189 3.960 0.000 0.000 0.300 157 G HA3 0.229 4.189 3.960 0.000 0.000 0.300 157 G C -0.765 173.783 174.900 -0.588 0.000 1.360 157 G CA -0.631 44.406 45.100 -0.105 0.000 0.783 157 G HN 0.762 nan 8.290 nan 0.000 0.484 158 N N -1.546 116.274 118.700 -1.466 0.000 2.727 158 N HA -0.186 4.554 4.740 0.000 0.000 0.249 158 N C 0.055 175.195 175.510 -0.616 0.000 1.048 158 N CA 0.834 53.239 53.050 -1.076 0.000 0.714 158 N CB -0.806 37.584 38.487 -0.161 0.000 0.959 158 N HN 1.047 nan 8.380 nan 0.000 0.544 159 V N -0.319 119.164 119.914 -0.718 0.000 2.461 159 V HA 0.548 4.668 4.120 0.000 0.000 0.275 159 V C 0.224 176.352 176.094 0.058 0.000 1.047 159 V CA -0.137 62.071 62.300 -0.154 0.000 0.955 159 V CB 1.321 33.182 31.823 0.063 0.000 0.988 159 V HN 0.312 nan 8.190 nan 0.000 0.471 160 N N 5.395 124.079 118.700 -0.027 0.000 2.416 160 N HA 0.757 5.497 4.740 0.000 0.000 0.276 160 N C -1.239 174.120 175.510 -0.252 0.000 1.261 160 N CA -0.660 52.300 53.050 -0.151 0.000 0.790 160 N CB 2.160 40.489 38.487 -0.263 0.000 1.554 160 N HN 0.897 nan 8.380 nan 0.000 0.481 161 M N 0.888 120.243 119.600 -0.407 0.000 2.371 161 M HA 0.459 4.939 4.480 0.000 0.000 0.287 161 M C -1.977 174.195 176.300 -0.213 0.000 1.149 161 M CA -0.437 54.789 55.300 -0.122 0.000 0.929 161 M CB 1.767 34.394 32.600 0.044 0.000 1.683 161 M HN 0.521 nan 8.290 nan 0.000 0.470 162 W N 2.307 123.569 121.300 -0.062 0.000 2.719 162 W HA 0.291 4.951 4.660 0.000 0.000 0.352 162 W C 0.091 176.588 176.519 -0.037 0.000 1.085 162 W CA -0.399 56.848 57.345 -0.163 0.000 1.187 162 W CB 1.636 30.707 29.460 -0.649 0.000 1.417 162 W HN 0.740 nan 8.180 nan 0.000 0.557 163 D N -0.234 120.351 120.400 0.308 0.000 2.328 163 D HA 0.053 4.693 4.640 0.000 0.000 0.221 163 D C -0.151 176.389 176.300 0.400 0.000 1.072 163 D CA 0.167 54.381 54.000 0.355 0.000 0.850 163 D CB -0.425 40.575 40.800 0.333 0.000 0.922 163 D HN 0.118 nan 8.370 nan 0.000 0.516 164 F N -1.916 118.181 119.950 0.244 0.000 2.675 164 F HA 0.697 5.224 4.527 0.000 0.000 0.324 164 F C -0.903 174.918 175.800 0.035 0.000 1.106 164 F CA -1.890 56.180 58.000 0.116 0.000 0.970 164 F CB 0.940 39.989 39.000 0.082 0.000 1.385 164 F HN -0.315 nan 8.300 nan 0.000 0.489 165 V N 3.299 123.292 119.914 0.133 0.000 2.385 165 V HA 0.236 4.356 4.120 0.000 0.000 0.269 165 V C 0.022 176.056 176.094 -0.100 0.000 1.043 165 V CA -0.476 61.778 62.300 -0.077 0.000 0.906 165 V CB 0.582 32.367 31.823 -0.062 0.000 0.995 165 V HN 0.569 nan 8.190 nan 0.000 0.467 166 L N 5.155 126.145 121.223 -0.389 0.000 2.456 166 L HA 0.220 4.560 4.340 0.000 0.000 0.272 166 L C 0.985 177.678 176.870 -0.296 0.000 1.189 166 L CA 0.982 55.554 54.840 -0.448 0.000 0.846 166 L CB 1.186 42.756 42.059 -0.814 0.000 1.111 166 L HN 0.928 nan 8.230 nan 0.000 0.475 167 S N 3.010 118.574 115.700 -0.227 0.000 2.669 167 S HA 0.439 4.909 4.470 0.000 0.000 0.270 167 S C -1.897 172.535 174.600 -0.280 0.000 1.225 167 S CA -1.067 57.033 58.200 -0.166 0.000 0.991 167 S CB 0.852 63.997 63.200 -0.092 0.000 0.987 167 S HN 0.501 nan 8.310 nan 0.000 0.552 168 P HA -0.097 nan 4.420 nan 0.000 0.216 168 P C 0.762 177.887 177.300 -0.292 0.000 1.150 168 P CA 1.273 64.226 63.100 -0.245 0.000 0.837 168 P CB -0.016 31.743 31.700 0.098 0.000 0.786 169 D N -0.565 119.733 120.400 -0.170 0.000 2.117 169 D HA -0.135 4.505 4.640 0.000 0.000 0.198 169 D C 1.824 178.012 176.300 -0.188 0.000 0.982 169 D CA 1.091 55.010 54.000 -0.136 0.000 0.828 169 D CB -0.242 40.514 40.800 -0.074 0.000 0.967 169 D HN 0.364 nan 8.370 nan 0.000 0.464 170 E N 0.803 120.863 120.200 -0.234 0.000 2.028 170 E HA -0.084 4.266 4.350 0.000 0.000 0.191 170 E C 2.435 178.787 176.600 -0.414 0.000 0.988 170 E CA 0.401 56.638 56.400 -0.270 0.000 0.799 170 E CB -0.057 29.472 29.700 -0.285 0.000 0.755 170 E HN 0.258 nan 8.360 nan 0.000 0.447 171 I N 2.029 122.247 120.570 -0.587 0.000 2.399 171 I HA -0.294 3.876 4.170 0.000 0.000 0.254 171 I C 2.484 178.288 176.117 -0.523 0.000 1.146 171 I CA 0.799 61.651 61.300 -0.747 0.000 1.412 171 I CB -0.404 36.825 38.000 -1.286 0.000 1.076 171 I HN 0.221 nan 8.210 nan 0.000 0.432 172 N N 0.580 119.043 118.700 -0.395 0.000 2.135 172 N HA -0.184 4.556 4.740 0.000 0.000 0.186 172 N C 2.030 177.480 175.510 -0.100 0.000 1.027 172 N CA 2.159 55.100 53.050 -0.181 0.000 0.849 172 N CB 0.016 38.435 38.487 -0.113 0.000 1.002 172 N HN 0.404 nan 8.380 nan 0.000 0.425 173 T N -0.330 114.153 114.554 -0.118 0.000 2.788 173 T HA -0.095 4.255 4.350 0.000 0.000 0.268 173 T C 2.132 176.797 174.700 -0.057 0.000 1.044 173 T CA 0.896 62.965 62.100 -0.051 0.000 1.139 173 T CB -0.424 68.447 68.868 0.005 0.000 0.867 173 T HN 0.075 nan 8.240 nan 0.000 0.454 174 I N 0.645 121.094 120.570 -0.202 0.000 2.151 174 I HA -0.084 4.086 4.170 0.000 0.000 0.243 174 I C 2.329 178.351 176.117 -0.159 0.000 1.080 174 I CA 1.439 62.542 61.300 -0.329 0.000 1.339 174 I CB -0.843 36.825 38.000 -0.552 0.000 1.039 174 I HN 0.308 nan 8.210 nan 0.000 0.409 175 Y N 0.532 120.638 120.300 -0.324 0.000 2.114 175 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 175 Y C 2.170 177.911 175.900 -0.265 0.000 1.143 175 Y CA 1.493 59.325 58.100 -0.447 0.000 1.135 175 Y CB -0.487 37.767 38.460 -0.343 0.000 0.980 175 Y HN 0.032 nan 8.280 nan 0.000 0.499 176 L N 0.658 121.691 121.223 -0.318 0.000 2.549 176 L HA 0.147 4.487 4.340 0.000 0.000 0.229 176 L C 1.370 178.132 176.870 -0.179 0.000 1.158 176 L CA 1.381 56.024 54.840 -0.329 0.000 0.842 176 L CB -1.330 40.636 42.059 -0.155 0.000 0.952 176 L HN 0.524 nan 8.230 nan 0.000 0.452 177 G N -0.749 108.004 108.800 -0.079 0.000 2.452 177 G HA2 -0.082 3.878 3.960 0.000 0.000 0.275 177 G HA3 -0.082 3.878 3.960 0.000 0.000 0.275 177 G C 0.495 175.447 174.900 0.086 0.000 1.131 177 G CA -0.011 45.113 45.100 0.040 0.000 1.031 177 G HN 0.682 nan 8.290 nan 0.000 0.511 178 G N -0.067 108.834 108.800 0.168 0.000 2.613 178 G HA2 0.897 4.857 3.960 0.000 0.000 0.303 178 G HA3 0.897 4.857 3.960 0.000 0.000 0.303 178 G C -2.311 172.736 174.900 0.246 0.000 1.312 178 G CA -0.948 44.248 45.100 0.161 0.000 1.036 178 G HN 0.371 nan 8.290 nan 0.000 0.513 179 P HA 0.582 nan 4.420 nan 0.000 0.294 179 P C -1.447 175.967 177.300 0.189 0.000 1.294 179 P CA -0.339 62.780 63.100 0.032 0.000 0.827 179 P CB 1.288 32.993 31.700 0.008 0.000 0.992 180 F N -1.986 118.043 119.950 0.132 0.000 2.741 180 F HA 0.653 5.180 4.527 0.000 0.000 0.313 180 F C -1.119 174.808 175.800 0.210 0.000 1.153 180 F CA -1.115 57.005 58.000 0.200 0.000 0.931 180 F CB 0.865 40.035 39.000 0.283 0.000 1.335 180 F HN 0.112 nan 8.300 nan 0.000 0.460 181 S N 2.034 118.018 115.700 0.474 0.000 2.745 181 S HA 0.619 5.089 4.470 0.000 0.000 0.283 181 S C -2.757 172.034 174.600 0.317 0.000 1.170 181 S CA -1.111 57.260 58.200 0.284 0.000 1.119 181 S CB 1.023 64.335 63.200 0.187 0.000 1.035 181 S HN 0.420 nan 8.310 nan 0.000 0.483 182 P HA 0.289 nan 4.420 nan 0.000 0.272 182 P C -0.038 177.136 177.300 -0.210 0.000 1.240 182 P CA -0.303 62.390 63.100 -0.677 0.000 0.791 182 P CB 0.431 31.688 31.700 -0.738 0.000 0.978 183 N N -0.092 118.507 118.700 -0.169 0.000 2.305 183 N HA 0.098 4.839 4.740 0.000 0.000 0.248 183 N C -0.184 175.365 175.510 0.066 0.000 1.290 183 N CA -0.167 52.916 53.050 0.056 0.000 0.873 183 N CB -0.181 38.438 38.487 0.221 0.000 1.261 183 N HN 0.140 nan 8.380 nan 0.000 0.504 184 V N -0.848 119.067 119.914 0.002 0.000 3.889 184 V HA 0.382 4.502 4.120 0.000 0.000 0.184 184 V C -0.657 175.476 176.094 0.066 0.000 1.311 184 V CA 0.133 62.477 62.300 0.073 0.000 1.277 184 V CB 0.186 32.078 31.823 0.115 0.000 1.364 184 V HN 0.077 nan 8.190 nan 0.000 0.567 185 L N 2.291 123.524 121.223 0.017 0.000 2.333 185 L HA 0.637 4.977 4.340 0.000 0.000 0.280 185 L C -0.721 176.149 176.870 -0.001 0.000 1.004 185 L CA 0.036 54.922 54.840 0.076 0.000 0.820 185 L CB 1.397 43.550 42.059 0.157 0.000 1.247 185 L HN 0.266 nan 8.230 nan 0.000 0.416 186 N N 2.511 121.256 118.700 0.075 0.000 2.448 186 N HA 0.080 4.820 4.740 0.000 0.000 0.279 186 N C 0.355 175.978 175.510 0.188 0.000 1.025 186 N CA -0.467 52.628 53.050 0.075 0.000 0.898 186 N CB 1.106 39.611 38.487 0.029 0.000 1.303 186 N HN 0.719 nan 8.380 nan 0.000 0.495 187 W N 4.047 125.365 121.300 0.029 0.000 2.421 187 W HA -0.030 4.630 4.660 0.000 0.000 0.270 187 W C 0.891 177.426 176.519 0.026 0.000 1.233 187 W CA 0.556 57.931 57.345 0.049 0.000 1.226 187 W CB 0.467 29.976 29.460 0.081 0.000 1.121 187 W HN 0.554 nan 8.180 nan 0.000 0.579 188 R N -0.333 120.218 120.500 0.085 0.000 2.240 188 R HA 0.056 4.396 4.340 0.000 0.000 0.203 188 R C 0.695 176.967 176.300 -0.046 0.000 1.011 188 R CA 0.810 56.899 56.100 -0.018 0.000 1.007 188 R CB 0.133 30.428 30.300 -0.007 0.000 0.911 188 R HN -0.051 nan 8.270 nan 0.000 0.468 189 A N 1.015 123.825 122.820 -0.017 0.000 3.365 189 A HA 0.226 4.546 4.320 0.000 0.000 0.258 189 A C -0.875 176.725 177.584 0.026 0.000 0.964 189 A CA -0.563 51.472 52.037 -0.003 0.000 0.988 189 A CB 0.241 19.248 19.000 0.012 0.000 1.193 189 A HN 0.082 nan 8.150 nan 0.000 0.508 190 L N 0.400 121.623 121.223 0.001 0.000 2.371 190 L HA 0.470 4.810 4.340 0.000 0.000 0.272 190 L C 0.284 177.269 176.870 0.192 0.000 1.124 190 L CA 0.410 55.302 54.840 0.087 0.000 0.816 190 L CB 0.889 42.915 42.059 -0.055 0.000 1.129 190 L HN 0.336 nan 8.230 nan 0.000 0.448 191 K N 4.349 124.878 120.400 0.214 0.000 2.521 191 K HA 0.380 4.700 4.320 0.000 0.000 0.248 191 K C -1.597 175.131 176.600 0.213 0.000 0.978 191 K CA -0.578 55.794 56.287 0.142 0.000 0.947 191 K CB 0.620 33.166 32.500 0.077 0.000 1.165 191 K HN 0.575 nan 8.250 nan 0.000 0.445 192 Y N -0.229 120.105 120.300 0.058 0.000 2.698 192 Y HA 0.655 5.206 4.550 0.000 0.000 0.332 192 Y C -1.164 174.748 175.900 0.021 0.000 1.119 192 Y CA -1.423 56.714 58.100 0.063 0.000 1.109 192 Y CB 1.302 39.835 38.460 0.121 0.000 1.308 192 Y HN 0.372 nan 8.280 nan 0.000 0.499 193 E N 1.012 121.239 120.200 0.045 0.000 2.287 193 E HA 0.547 4.897 4.350 0.000 0.000 0.274 193 E C -2.036 174.551 176.600 -0.021 0.000 0.896 193 E CA -0.707 55.651 56.400 -0.069 0.000 0.788 193 E CB 2.449 32.125 29.700 -0.039 0.000 1.244 193 E HN 0.654 nan 8.360 nan 0.000 0.408 194 V N 3.236 123.117 119.914 -0.056 0.000 2.644 194 V HA 0.385 4.505 4.120 0.000 0.000 0.295 194 V C -0.288 175.649 176.094 -0.263 0.000 1.053 194 V CA -0.311 61.904 62.300 -0.143 0.000 0.987 194 V CB 1.611 33.393 31.823 -0.068 0.000 1.006 194 V HN 0.676 nan 8.190 nan 0.000 0.472 195 Q N 1.642 121.192 119.800 -0.416 0.000 2.263 195 Q HA 0.602 4.942 4.340 0.000 0.000 0.262 195 Q C -0.208 175.578 176.000 -0.356 0.000 0.984 195 Q CA 0.751 56.272 55.803 -0.470 0.000 0.813 195 Q CB 1.653 29.843 28.738 -0.913 0.000 1.299 195 Q HN 1.258 nan 8.270 nan 0.000 0.428 196 G N 2.698 111.370 108.800 -0.213 0.000 2.482 196 G HA2 -0.232 3.728 3.960 0.000 0.000 0.214 196 G HA3 -0.232 3.728 3.960 0.000 0.000 0.214 196 G C -0.759 174.028 174.900 -0.189 0.000 1.271 196 G CA -0.242 44.776 45.100 -0.137 0.000 0.944 196 G HN 0.571 nan 8.290 nan 0.000 0.568 197 E N 0.062 120.181 120.200 -0.135 0.000 2.148 197 E HA 0.465 4.815 4.350 0.000 0.000 0.308 197 E C 0.108 176.505 176.600 -0.339 0.000 1.278 197 E CA 0.355 56.617 56.400 -0.229 0.000 1.368 197 E CB 0.285 29.977 29.700 -0.013 0.000 1.229 197 E HN 1.531 nan 8.360 nan 0.000 0.494 198 V N 2.556 122.116 119.914 -0.590 0.000 2.638 198 V HA 0.661 4.781 4.120 0.000 0.000 0.306 198 V C -1.370 174.311 176.094 -0.688 0.000 1.052 198 V CA -0.660 61.299 62.300 -0.569 0.000 0.885 198 V CB 0.767 32.292 31.823 -0.496 0.000 0.999 198 V HN 0.269 nan 8.190 nan 0.000 0.424 199 F N 2.186 122.073 119.950 -0.106 0.000 2.575 199 F HA 0.763 5.291 4.527 0.000 0.000 0.330 199 F C 0.592 176.405 175.800 0.021 0.000 1.056 199 F CA -0.815 57.172 58.000 -0.023 0.000 0.964 199 F CB 2.380 41.362 39.000 -0.029 0.000 1.258 199 F HN 0.408 nan 8.300 nan 0.000 0.484 200 T N 2.721 117.414 114.554 0.232 0.000 2.788 200 T HA 0.464 4.814 4.350 0.000 0.000 0.296 200 T C -0.384 174.342 174.700 0.045 0.000 1.009 200 T CA -0.796 61.364 62.100 0.100 0.000 0.949 200 T CB 0.621 69.525 68.868 0.061 0.000 0.946 200 T HN 0.217 nan 8.240 nan 0.000 0.453 201 K N 2.851 123.247 120.400 -0.008 0.000 2.395 201 K HA 0.591 4.911 4.320 0.000 0.000 0.245 201 K C -2.936 173.603 176.600 -0.103 0.000 1.017 201 K CA -2.748 53.510 56.287 -0.049 0.000 0.852 201 K CB 1.154 33.623 32.500 -0.052 0.000 1.311 201 K HN 0.160 nan 8.250 nan 0.000 0.452 202 P HA 0.044 nan 4.420 nan 0.000 0.271 202 P C -0.612 176.529 177.300 -0.265 0.000 1.216 202 P CA -0.145 62.860 63.100 -0.159 0.000 0.771 202 P CB 0.313 31.934 31.700 -0.131 0.000 0.864 203 Q N 2.224 121.796 119.800 -0.380 0.000 2.361 203 Q HA 0.088 4.428 4.340 0.000 0.000 0.276 203 Q C -0.120 175.445 176.000 -0.725 0.000 1.022 203 Q CA -0.085 55.247 55.803 -0.785 0.000 0.898 203 Q CB 0.314 28.423 28.738 -1.048 0.000 1.246 203 Q HN 0.290 nan 8.270 nan 0.000 0.410 204 L N 0.640 121.362 121.223 -0.835 0.000 2.270 204 L HA 0.109 4.449 4.340 0.000 0.000 0.210 204 L C 0.509 177.199 176.870 -0.300 0.000 1.104 204 L CA 0.334 54.936 54.840 -0.398 0.000 0.804 204 L CB -0.440 41.543 42.059 -0.127 0.000 0.937 204 L HN 0.711 nan 8.230 nan 0.000 0.450 205 W N 0.733 121.928 121.300 -0.176 0.000 2.202 205 W HA 0.560 5.220 4.660 0.000 0.000 0.332 205 W C -2.095 174.298 176.519 -0.211 0.000 1.263 205 W CA -2.421 54.774 57.345 -0.250 0.000 1.223 205 W CB -1.120 28.075 29.460 -0.443 0.000 1.128 205 W HN -0.272 nan 8.180 nan 0.000 0.573 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 206 P CB 0.000 31.692 31.700 -0.013 0.000 0.726