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 1ydg_1_A DATA FIRST_RESID 3 DATA SEQUENCE APVKLAIVFY SSTGTGYAMA QEAAEAGRAA GAEVRLLKVR ETAPQDVIDG DATA SEQUENCE QDAWKANIEA MKDVPEATPA DLEWAEAIVF SSPTRFGGAT SQMRAFIDTL DATA SEQUENCE GGLWSSGKLA NKTFSAMTSA QNVNGGQETT LQTLYMTAMH WGAVLTPPGY DATA SEQUENCE TDEVIFKSGG NPYGASVTAN GQPLLENDRA SIRHQVRRQV ELTAKLLEGG DATA SEQUENCE S 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.575 177.584 -0.015 0.000 1.274 3 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 3 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 4 P HA 0.394 nan 4.420 nan 0.000 0.268 4 P C -0.314 176.960 177.300 -0.044 0.000 1.208 4 P CA -0.412 62.684 63.100 -0.008 0.000 0.777 4 P CB 0.331 32.043 31.700 0.020 0.000 0.875 5 V N 2.748 122.633 119.914 -0.048 0.000 2.557 5 V HA -0.060 4.060 4.120 0.001 0.000 0.301 5 V C 0.818 176.830 176.094 -0.137 0.000 1.026 5 V CA 0.381 62.629 62.300 -0.088 0.000 1.137 5 V CB -0.315 31.476 31.823 -0.053 0.000 0.917 5 V HN 0.461 nan 8.190 nan 0.000 0.484 6 K N 5.144 125.358 120.400 -0.310 0.000 2.316 6 K HA 0.415 4.736 4.320 0.001 0.000 0.289 6 K C -0.653 175.727 176.600 -0.367 0.000 1.070 6 K CA -0.427 55.486 56.287 -0.624 0.000 0.928 6 K CB 0.824 32.447 32.500 -1.462 0.000 1.039 6 K HN 0.408 nan 8.250 nan 0.000 0.480 7 L N 2.822 124.031 121.223 -0.024 0.000 2.305 7 L HA 0.491 4.832 4.340 0.001 0.000 0.284 7 L C -1.050 176.038 176.870 0.363 0.000 1.013 7 L CA -0.290 54.631 54.840 0.136 0.000 0.819 7 L CB 1.462 43.585 42.059 0.107 0.000 1.227 7 L HN 0.683 nan 8.230 nan 0.000 0.417 8 A N 6.540 129.568 122.820 0.346 0.000 2.273 8 A HA 0.691 5.011 4.320 0.001 0.000 0.315 8 A C -0.810 176.937 177.584 0.272 0.000 1.256 8 A CA -0.528 51.731 52.037 0.370 0.000 0.851 8 A CB 0.291 19.552 19.000 0.434 0.000 1.172 8 A HN 0.538 nan 8.150 nan 0.000 0.508 9 I N 4.240 124.947 120.570 0.229 0.000 2.291 9 I HA 0.237 4.408 4.170 0.001 0.000 0.290 9 I C -0.284 175.985 176.117 0.255 0.000 1.050 9 I CA -0.372 61.059 61.300 0.218 0.000 1.245 9 I CB 0.620 38.717 38.000 0.162 0.000 1.405 9 I HN 0.246 nan 8.210 nan 0.000 0.478 10 V N 8.411 128.476 119.914 0.252 0.000 2.370 10 V HA 0.511 4.632 4.120 0.001 0.000 0.283 10 V C -0.291 175.840 176.094 0.062 0.000 1.023 10 V CA -0.590 61.735 62.300 0.041 0.000 0.857 10 V CB 1.254 33.002 31.823 -0.125 0.000 0.985 10 V HN 0.559 nan 8.190 nan 0.000 0.443 11 F N 4.080 123.958 119.950 -0.121 0.000 2.591 11 F HA 0.732 5.259 4.527 0.001 0.000 0.309 11 F C -1.429 174.332 175.800 -0.065 0.000 1.098 11 F CA -1.393 56.567 58.000 -0.067 0.000 0.937 11 F CB 1.350 40.336 39.000 -0.024 0.000 1.250 11 F HN 0.451 nan 8.300 nan 0.000 0.447 12 Y N 2.184 122.425 120.300 -0.098 0.000 2.342 12 Y HA 0.676 5.226 4.550 0.001 0.000 0.334 12 Y C -0.717 175.235 175.900 0.086 0.000 1.067 12 Y CA -0.513 57.507 58.100 -0.132 0.000 1.128 12 Y CB 1.642 40.034 38.460 -0.114 0.000 1.200 12 Y HN 0.885 nan 8.280 nan 0.000 0.464 13 S N 3.283 118.371 115.700 -1.020 0.000 2.619 13 S HA 0.416 4.886 4.470 0.001 0.000 0.280 13 S C -0.219 173.838 174.600 -0.904 0.000 1.150 13 S CA -0.478 57.327 58.200 -0.659 0.000 0.978 13 S CB 1.455 64.626 63.200 -0.048 0.000 1.041 13 S HN 0.833 nan 8.310 nan 0.000 0.485 14 S N 1.995 117.301 115.700 -0.657 0.000 2.341 14 S HA 0.002 4.473 4.470 0.001 0.000 0.216 14 S C 1.620 175.997 174.600 -0.371 0.000 1.034 14 S CA 1.322 59.125 58.200 -0.661 0.000 0.964 14 S CB -0.129 62.423 63.200 -1.080 0.000 0.882 14 S HN 0.932 nan 8.310 nan 0.000 0.469 15 T N -2.090 112.302 114.554 -0.270 0.000 3.129 15 T HA 0.556 4.907 4.350 0.001 0.000 0.267 15 T C 1.094 175.775 174.700 -0.032 0.000 1.018 15 T CA 0.619 62.656 62.100 -0.106 0.000 0.903 15 T CB 0.734 69.534 68.868 -0.114 0.000 1.067 15 T HN 0.554 nan 8.240 nan 0.000 0.549 16 G N 0.820 109.608 108.800 -0.019 0.000 2.218 16 G HA2 -0.308 3.653 3.960 0.001 0.000 0.216 16 G HA3 -0.308 3.653 3.960 0.001 0.000 0.216 16 G C 0.968 175.892 174.900 0.040 0.000 0.994 16 G CA 0.342 45.486 45.100 0.073 0.000 0.637 16 G HN 0.474 nan 8.290 nan 0.000 0.505 17 T N 0.900 115.446 114.554 -0.014 0.000 2.701 17 T HA 0.082 4.432 4.350 0.001 0.000 0.263 17 T C 2.525 177.201 174.700 -0.040 0.000 1.040 17 T CA 2.298 64.379 62.100 -0.032 0.000 1.147 17 T CB -0.709 68.136 68.868 -0.037 0.000 0.865 17 T HN 0.965 nan 8.240 nan 0.000 0.426 18 G N 0.165 108.954 108.800 -0.018 0.000 2.442 18 G HA2 -0.264 3.697 3.960 0.001 0.000 0.219 18 G HA3 -0.264 3.697 3.960 0.001 0.000 0.219 18 G C 1.417 176.233 174.900 -0.140 0.000 1.141 18 G CA 0.719 45.815 45.100 -0.007 0.000 0.763 18 G HN 0.474 nan 8.290 nan 0.000 0.554 19 Y N 2.097 122.239 120.300 -0.263 0.000 2.145 19 Y HA 0.027 4.577 4.550 0.001 0.000 0.286 19 Y C 2.877 178.533 175.900 -0.406 0.000 1.145 19 Y CA 0.907 58.723 58.100 -0.473 0.000 1.148 19 Y CB -0.779 37.601 38.460 -0.133 0.000 0.981 19 Y HN 0.245 nan 8.280 nan 0.000 0.507 20 A N 0.121 122.769 122.820 -0.288 0.000 1.902 20 A HA -0.220 4.100 4.320 0.001 0.000 0.217 20 A C 2.378 179.804 177.584 -0.263 0.000 1.181 20 A CA 2.083 53.933 52.037 -0.312 0.000 0.623 20 A CB -0.796 18.096 19.000 -0.179 0.000 0.818 20 A HN 0.557 nan 8.150 nan 0.000 0.443 21 M N -0.690 118.784 119.600 -0.211 0.000 2.132 21 M HA -0.117 4.364 4.480 0.001 0.000 0.263 21 M C 2.529 178.705 176.300 -0.207 0.000 1.065 21 M CA 1.465 56.666 55.300 -0.164 0.000 1.122 21 M CB -0.358 32.178 32.600 -0.107 0.000 1.365 21 M HN 0.468 nan 8.290 nan 0.000 0.411 22 A N -0.117 122.499 122.820 -0.339 0.000 1.930 22 A HA -0.180 4.140 4.320 0.001 0.000 0.217 22 A C 1.978 179.381 177.584 -0.301 0.000 1.175 22 A CA 1.372 53.184 52.037 -0.375 0.000 0.627 22 A CB -0.630 17.867 19.000 -0.838 0.000 0.815 22 A HN 0.548 nan 8.150 nan 0.000 0.443 23 Q N -0.941 118.635 119.800 -0.374 0.000 2.084 23 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 23 Q C 2.082 177.975 176.000 -0.177 0.000 0.978 23 Q CA 1.640 57.275 55.803 -0.280 0.000 0.844 23 Q CB -0.147 28.350 28.738 -0.402 0.000 0.898 23 Q HN 0.742 nan 8.270 nan 0.000 0.426 24 E N 0.803 120.900 120.200 -0.170 0.000 2.051 24 E HA -0.182 4.168 4.350 0.001 0.000 0.192 24 E C 1.798 178.351 176.600 -0.078 0.000 0.991 24 E CA 1.470 57.804 56.400 -0.110 0.000 0.799 24 E CB -0.262 29.378 29.700 -0.100 0.000 0.748 24 E HN 0.336 nan 8.360 nan 0.000 0.449 25 A N 0.877 123.648 122.820 -0.082 0.000 1.883 25 A HA -0.119 4.202 4.320 0.001 0.000 0.217 25 A C 2.478 180.045 177.584 -0.028 0.000 1.186 25 A CA 2.414 54.421 52.037 -0.049 0.000 0.624 25 A CB -1.217 17.756 19.000 -0.046 0.000 0.822 25 A HN 0.405 nan 8.150 nan 0.000 0.444 26 A N -0.537 122.263 122.820 -0.033 0.000 1.908 26 A HA -0.183 4.138 4.320 0.001 0.000 0.218 26 A C 1.996 179.578 177.584 -0.004 0.000 1.181 26 A CA 2.260 54.296 52.037 -0.002 0.000 0.627 26 A CB -0.520 18.480 19.000 -0.001 0.000 0.818 26 A HN 0.511 nan 8.150 nan 0.000 0.445 27 E N 0.299 120.483 120.200 -0.027 0.000 2.077 27 E HA -0.074 4.276 4.350 0.001 0.000 0.193 27 E C 2.042 178.636 176.600 -0.011 0.000 0.989 27 E CA 1.564 57.951 56.400 -0.021 0.000 0.800 27 E CB -0.557 29.121 29.700 -0.037 0.000 0.746 27 E HN 0.468 nan 8.360 nan 0.000 0.452 28 A N 0.103 122.915 122.820 -0.015 0.000 1.940 28 A HA -0.082 4.238 4.320 0.001 0.000 0.219 28 A C 2.460 180.045 177.584 0.001 0.000 1.176 28 A CA 1.919 53.951 52.037 -0.007 0.000 0.631 28 A CB -1.290 17.703 19.000 -0.012 0.000 0.814 28 A HN 0.407 nan 8.150 nan 0.000 0.446 29 G N -0.693 108.112 108.800 0.007 0.000 2.421 29 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 29 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 29 G C 1.771 176.686 174.900 0.026 0.000 1.171 29 G CA 0.863 45.975 45.100 0.020 0.000 0.775 29 G HN 0.560 nan 8.290 nan 0.000 0.543 30 R N 0.500 121.017 120.500 0.028 0.000 2.083 30 R HA -0.030 4.311 4.340 0.001 0.000 0.237 30 R C 3.049 179.361 176.300 0.020 0.000 1.137 30 R CA 1.250 57.368 56.100 0.029 0.000 0.951 30 R CB -0.478 29.837 30.300 0.025 0.000 0.851 30 R HN 0.340 nan 8.270 nan 0.000 0.434 31 A N 1.173 124.000 122.820 0.013 0.000 1.940 31 A HA -0.139 4.181 4.320 0.001 0.000 0.219 31 A C 2.176 179.767 177.584 0.012 0.000 1.176 31 A CA 1.812 53.855 52.037 0.010 0.000 0.631 31 A CB -0.516 18.488 19.000 0.007 0.000 0.814 31 A HN 0.427 nan 8.150 nan 0.000 0.446 32 A N -1.945 120.882 122.820 0.011 0.000 2.238 32 A HA 0.417 4.737 4.320 0.001 0.000 0.208 32 A C 1.698 179.289 177.584 0.011 0.000 1.177 32 A CA 1.152 53.195 52.037 0.009 0.000 0.804 32 A CB -0.967 18.035 19.000 0.004 0.000 0.823 32 A HN 1.938 nan 8.150 nan 0.000 0.482 33 G N -2.196 106.614 108.800 0.016 0.000 2.132 33 G HA2 0.121 4.081 3.960 0.001 0.000 0.234 33 G HA3 0.121 4.081 3.960 0.001 0.000 0.234 33 G C 0.324 175.238 174.900 0.023 0.000 0.989 33 G CA 0.254 45.365 45.100 0.019 0.000 0.676 33 G HN 1.539 nan 8.290 nan 0.000 0.522 34 A N -0.275 122.563 122.820 0.029 0.000 2.293 34 A HA 0.729 5.050 4.320 0.001 0.000 0.302 34 A C 0.374 178.004 177.584 0.075 0.000 1.119 34 A CA 0.172 52.232 52.037 0.038 0.000 0.823 34 A CB 0.702 19.724 19.000 0.035 0.000 1.097 34 A HN 0.590 nan 8.150 nan 0.000 0.491 35 E N 1.260 121.523 120.200 0.106 0.000 2.223 35 E HA 0.449 4.800 4.350 0.001 0.000 0.282 35 E C -1.249 175.544 176.600 0.322 0.000 1.046 35 E CA -0.264 56.258 56.400 0.203 0.000 0.857 35 E CB 0.650 30.510 29.700 0.267 0.000 1.055 35 E HN 0.362 nan 8.360 nan 0.000 0.409 36 V N 5.697 125.766 119.914 0.259 0.000 2.459 36 V HA 0.425 4.546 4.120 0.001 0.000 0.295 36 V C -0.063 176.141 176.094 0.184 0.000 1.029 36 V CA -0.735 61.710 62.300 0.242 0.000 0.874 36 V CB 1.690 33.592 31.823 0.132 0.000 0.985 36 V HN 0.678 nan 8.190 nan 0.000 0.438 37 R N 3.455 124.068 120.500 0.190 0.000 2.343 37 R HA 0.545 4.885 4.340 0.001 0.000 0.320 37 R C -1.196 175.167 176.300 0.105 0.000 0.956 37 R CA -0.814 55.308 56.100 0.037 0.000 0.836 37 R CB 1.826 32.048 30.300 -0.129 0.000 1.151 37 R HN 0.531 nan 8.270 nan 0.000 0.450 38 L N 5.564 126.843 121.223 0.093 0.000 2.257 38 L HA 0.431 4.772 4.340 0.001 0.000 0.290 38 L C -1.401 175.573 176.870 0.172 0.000 1.044 38 L CA -0.005 54.933 54.840 0.162 0.000 0.810 38 L CB 0.674 42.825 42.059 0.153 0.000 1.193 38 L HN 0.517 nan 8.230 nan 0.000 0.425 39 L N 5.908 127.242 121.223 0.186 0.000 2.409 39 L HA 0.533 4.874 4.340 0.001 0.000 0.272 39 L C -0.466 176.236 176.870 -0.281 0.000 0.980 39 L CA -0.880 53.947 54.840 -0.020 0.000 0.826 39 L CB 1.857 43.865 42.059 -0.086 0.000 1.268 39 L HN 0.577 nan 8.230 nan 0.000 0.407 40 K N 2.031 122.144 120.400 -0.477 0.000 2.144 40 K HA 0.579 4.900 4.320 0.001 0.000 0.270 40 K C -0.708 175.527 176.600 -0.608 0.000 1.005 40 K CA -0.718 55.029 56.287 -0.899 0.000 0.932 40 K CB 1.911 33.991 32.500 -0.700 0.000 1.021 40 K HN 0.244 nan 8.250 nan 0.000 0.462 41 V N 3.560 123.127 119.914 -0.578 0.000 2.530 41 V HA 0.095 4.215 4.120 0.001 0.000 0.282 41 V C 0.790 176.797 176.094 -0.145 0.000 1.048 41 V CA -0.515 61.572 62.300 -0.354 0.000 0.997 41 V CB 0.743 32.450 31.823 -0.194 0.000 0.987 41 V HN 0.811 nan 8.190 nan 0.000 0.477 42 R N 3.198 123.628 120.500 -0.116 0.000 2.523 42 R HA -0.074 4.267 4.340 0.001 0.000 0.281 42 R C 0.197 176.521 176.300 0.040 0.000 0.969 42 R CA -0.094 55.984 56.100 -0.036 0.000 1.093 42 R CB 0.262 30.553 30.300 -0.015 0.000 0.917 42 R HN 0.775 nan 8.270 nan 0.000 0.408 43 E N 2.476 122.721 120.200 0.075 0.000 2.257 43 E HA -0.008 4.342 4.350 0.001 0.000 0.278 43 E C 0.273 176.910 176.600 0.063 0.000 1.049 43 E CA 0.295 56.787 56.400 0.153 0.000 0.876 43 E CB 1.104 30.900 29.700 0.159 0.000 1.035 43 E HN 0.636 nan 8.360 nan 0.000 0.419 44 T N 1.140 115.722 114.554 0.048 0.000 3.023 44 T HA 0.438 4.789 4.350 0.001 0.000 0.253 44 T C 0.790 175.501 174.700 0.019 0.000 1.038 44 T CA 0.065 62.172 62.100 0.012 0.000 0.962 44 T CB 0.278 69.138 68.868 -0.013 0.000 1.018 44 T HN 0.427 nan 8.240 nan 0.000 0.521 45 A N 3.154 126.012 122.820 0.063 0.000 2.445 45 A HA 0.557 4.877 4.320 0.001 0.000 0.242 45 A C -2.265 175.286 177.584 -0.056 0.000 1.075 45 A CA -1.169 50.896 52.037 0.046 0.000 0.777 45 A CB -0.361 18.730 19.000 0.152 0.000 1.013 45 A HN 0.297 nan 8.150 nan 0.000 0.493 46 P HA 0.141 nan 4.420 nan 0.000 0.269 46 P C 0.409 177.615 177.300 -0.157 0.000 1.209 46 P CA -0.147 62.903 63.100 -0.083 0.000 0.776 46 P CB 0.596 32.266 31.700 -0.051 0.000 0.876 47 Q N 2.522 122.235 119.800 -0.145 0.000 2.170 47 Q HA -0.212 4.129 4.340 0.001 0.000 0.203 47 Q C 1.376 177.267 176.000 -0.182 0.000 0.976 47 Q CA 2.109 57.802 55.803 -0.184 0.000 0.858 47 Q CB -0.696 27.965 28.738 -0.129 0.000 0.907 47 Q HN 0.537 nan 8.270 nan 0.000 0.433 48 D N -1.303 119.023 120.400 -0.123 0.000 2.219 48 D HA -0.117 4.523 4.640 0.001 0.000 0.205 48 D C 1.605 177.843 176.300 -0.103 0.000 0.970 48 D CA 1.051 54.994 54.000 -0.095 0.000 0.851 48 D CB -0.355 40.412 40.800 -0.056 0.000 0.943 48 D HN 0.261 nan 8.370 nan 0.000 0.488 49 V N 1.149 120.983 119.914 -0.133 0.000 2.283 49 V HA -0.160 3.960 4.120 0.001 0.000 0.243 49 V C 2.805 178.721 176.094 -0.296 0.000 1.039 49 V CA 1.043 63.273 62.300 -0.118 0.000 1.016 49 V CB -0.437 31.352 31.823 -0.056 0.000 0.650 49 V HN 0.130 nan 8.190 nan 0.000 0.449 50 I N 0.478 120.649 120.570 -0.664 0.000 2.194 50 I HA -0.278 3.893 4.170 0.001 0.000 0.246 50 I C 2.120 177.993 176.117 -0.407 0.000 1.093 50 I CA 1.678 62.360 61.300 -1.030 0.000 1.355 50 I CB -0.570 36.795 38.000 -1.058 0.000 1.046 50 I HN 0.300 nan 8.210 nan 0.000 0.413 51 D N 0.928 121.175 120.400 -0.256 0.000 2.354 51 D HA -0.118 4.522 4.640 0.001 0.000 0.216 51 D C 2.072 178.340 176.300 -0.054 0.000 0.970 51 D CA 1.180 55.105 54.000 -0.126 0.000 0.905 51 D CB -0.371 40.369 40.800 -0.100 0.000 0.903 51 D HN 0.441 nan 8.370 nan 0.000 0.508 52 G N -0.651 108.132 108.800 -0.029 0.000 2.813 52 G HA2 -0.080 3.880 3.960 0.001 0.000 0.209 52 G HA3 -0.080 3.880 3.960 0.001 0.000 0.209 52 G C 0.462 175.409 174.900 0.078 0.000 1.150 52 G CA 0.021 45.141 45.100 0.033 0.000 0.785 52 G HN 0.205 nan 8.290 nan 0.000 0.535 53 Q N -0.284 119.582 119.800 0.109 0.000 2.294 53 Q HA 0.179 4.520 4.340 0.001 0.000 0.264 53 Q C -0.309 175.779 176.000 0.147 0.000 0.992 53 Q CA -0.522 55.381 55.803 0.166 0.000 0.747 53 Q CB 2.193 31.121 28.738 0.317 0.000 1.262 53 Q HN 0.153 nan 8.270 nan 0.000 0.452 54 D N 2.567 123.025 120.400 0.097 0.000 2.123 54 D HA -0.185 4.455 4.640 0.001 0.000 0.196 54 D C 1.581 177.941 176.300 0.101 0.000 0.992 54 D CA 1.978 56.023 54.000 0.076 0.000 0.833 54 D CB 0.399 41.230 40.800 0.051 0.000 0.954 54 D HN 0.645 nan 8.370 nan 0.000 0.455 55 A N -0.455 122.433 122.820 0.115 0.000 1.969 55 A HA -0.117 4.203 4.320 0.001 0.000 0.218 55 A C 2.071 179.761 177.584 0.177 0.000 1.169 55 A CA 1.155 53.258 52.037 0.109 0.000 0.635 55 A CB -1.128 17.914 19.000 0.070 0.000 0.810 55 A HN 0.548 nan 8.150 nan 0.000 0.445 56 W N 0.988 122.287 121.300 -0.003 0.000 2.441 56 W HA -0.008 4.653 4.660 0.001 0.000 0.302 56 W C 1.938 178.448 176.519 -0.015 0.000 1.191 56 W CA 1.422 58.762 57.345 -0.007 0.000 1.327 56 W CB -0.491 28.973 29.460 0.007 0.000 1.128 56 W HN 0.291 nan 8.180 nan 0.000 0.522 57 K N -0.010 120.492 120.400 0.171 0.000 2.032 57 K HA -0.159 4.162 4.320 0.001 0.000 0.209 57 K C 2.204 178.833 176.600 0.049 0.000 1.048 57 K CA 1.809 58.112 56.287 0.026 0.000 0.927 57 K CB -0.590 31.903 32.500 -0.011 0.000 0.712 57 K HN 0.065 nan 8.250 nan 0.000 0.441 58 A N 1.742 124.605 122.820 0.071 0.000 1.902 58 A HA -0.236 4.084 4.320 0.001 0.000 0.217 58 A C 1.925 179.542 177.584 0.056 0.000 1.181 58 A CA 2.022 54.092 52.037 0.054 0.000 0.623 58 A CB -0.696 18.338 19.000 0.056 0.000 0.818 58 A HN 0.355 nan 8.150 nan 0.000 0.443 59 N N 0.035 118.784 118.700 0.082 0.000 2.142 59 N HA -0.091 4.650 4.740 0.001 0.000 0.186 59 N C 1.452 176.955 175.510 -0.011 0.000 1.023 59 N CA 1.668 54.749 53.050 0.052 0.000 0.852 59 N CB -0.419 38.105 38.487 0.060 0.000 0.998 59 N HN 0.494 nan 8.380 nan 0.000 0.424 60 I N 0.107 120.700 120.570 0.038 0.000 2.264 60 I HA -0.241 3.929 4.170 0.001 0.000 0.248 60 I C 2.237 178.326 176.117 -0.048 0.000 1.111 60 I CA 1.273 62.565 61.300 -0.012 0.000 1.382 60 I CB -0.244 37.758 38.000 0.004 0.000 1.060 60 I HN 0.281 nan 8.210 nan 0.000 0.418 61 E N 1.204 121.390 120.200 -0.023 0.000 2.072 61 E HA -0.143 4.207 4.350 0.001 0.000 0.190 61 E C 2.135 178.723 176.600 -0.019 0.000 0.982 61 E CA 1.430 57.817 56.400 -0.021 0.000 0.803 61 E CB -0.179 29.517 29.700 -0.006 0.000 0.755 61 E HN 0.389 nan 8.360 nan 0.000 0.453 62 A N 0.351 123.167 122.820 -0.007 0.000 1.978 62 A HA -0.150 4.171 4.320 0.001 0.000 0.220 62 A C 2.089 179.647 177.584 -0.044 0.000 1.170 62 A CA 1.722 53.779 52.037 0.033 0.000 0.636 62 A CB -0.477 18.595 19.000 0.119 0.000 0.810 62 A HN 0.366 nan 8.150 nan 0.000 0.448 63 M N -0.178 119.286 119.600 -0.227 0.000 2.494 63 M HA 0.013 4.493 4.480 0.001 0.000 0.232 63 M C 1.655 177.862 176.300 -0.154 0.000 1.137 63 M CA 0.592 55.673 55.300 -0.364 0.000 1.012 63 M CB 0.042 32.336 32.600 -0.510 0.000 1.567 63 M HN 0.581 nan 8.290 nan 0.000 0.486 64 K N 0.062 120.412 120.400 -0.084 0.000 2.152 64 K HA -0.153 4.167 4.320 0.001 0.000 0.206 64 K C 0.443 177.018 176.600 -0.042 0.000 1.048 64 K CA 1.421 57.673 56.287 -0.058 0.000 0.933 64 K CB -0.145 32.333 32.500 -0.036 0.000 0.721 64 K HN 0.273 nan 8.250 nan 0.000 0.447 65 D N 1.312 121.700 120.400 -0.020 0.000 2.349 65 D HA 0.065 4.706 4.640 0.001 0.000 0.214 65 D C -0.230 176.072 176.300 0.004 0.000 1.063 65 D CA 0.064 54.062 54.000 -0.005 0.000 0.847 65 D CB 0.570 41.378 40.800 0.012 0.000 0.933 65 D HN -0.015 nan 8.370 nan 0.000 0.513 66 V N 3.268 123.181 119.914 -0.002 0.000 2.488 66 V HA 0.130 4.251 4.120 0.001 0.000 0.277 66 V C -1.989 174.082 176.094 -0.037 0.000 1.046 66 V CA -1.303 61.007 62.300 0.018 0.000 0.986 66 V CB 1.020 32.879 31.823 0.060 0.000 0.989 66 V HN -0.084 nan 8.190 nan 0.000 0.475 67 P HA 0.177 nan 4.420 nan 0.000 0.271 67 P C -0.242 176.992 177.300 -0.110 0.000 1.218 67 P CA -0.321 62.738 63.100 -0.068 0.000 0.780 67 P CB 0.549 32.209 31.700 -0.067 0.000 0.901 68 E N 0.729 120.859 120.200 -0.116 0.000 2.338 68 E HA 0.359 4.710 4.350 0.001 0.000 0.272 68 E C 0.036 176.537 176.600 -0.165 0.000 1.029 68 E CA -0.593 55.713 56.400 -0.157 0.000 0.872 68 E CB 0.661 30.292 29.700 -0.115 0.000 1.015 68 E HN 0.442 nan 8.360 nan 0.000 0.417 69 A N 2.860 125.508 122.820 -0.286 0.000 2.462 69 A HA 0.277 4.597 4.320 0.001 0.000 0.243 69 A C 0.339 177.875 177.584 -0.079 0.000 1.076 69 A CA -0.095 51.749 52.037 -0.322 0.000 0.773 69 A CB 0.197 18.706 19.000 -0.820 0.000 1.010 69 A HN 0.635 nan 8.150 nan 0.000 0.493 70 T N -0.434 114.203 114.554 0.137 0.000 2.907 70 T HA 0.645 4.996 4.350 0.001 0.000 0.290 70 T C -2.382 172.539 174.700 0.368 0.000 1.066 70 T CA -1.639 60.635 62.100 0.291 0.000 1.012 70 T CB 1.520 70.459 68.868 0.119 0.000 1.184 70 T HN 0.201 nan 8.240 nan 0.000 0.522 71 P HA 0.004 nan 4.420 nan 0.000 0.216 71 P C 1.620 178.984 177.300 0.107 0.000 1.150 71 P CA 1.452 64.598 63.100 0.078 0.000 0.837 71 P CB -0.302 31.381 31.700 -0.029 0.000 0.786 72 A N -0.230 122.652 122.820 0.103 0.000 2.076 72 A HA -0.216 4.105 4.320 0.001 0.000 0.220 72 A C 1.885 179.568 177.584 0.165 0.000 1.160 72 A CA 1.762 53.863 52.037 0.107 0.000 0.653 72 A CB -1.195 17.848 19.000 0.071 0.000 0.801 72 A HN 0.128 nan 8.150 nan 0.000 0.455 73 D N 0.038 120.546 120.400 0.181 0.000 2.183 73 D HA -0.069 4.572 4.640 0.001 0.000 0.203 73 D C 1.893 178.415 176.300 0.370 0.000 0.969 73 D CA 0.922 55.064 54.000 0.237 0.000 0.842 73 D CB -0.146 40.753 40.800 0.165 0.000 0.957 73 D HN 0.497 nan 8.370 nan 0.000 0.484 74 L N 0.615 122.014 121.223 0.293 0.000 2.179 74 L HA -0.045 4.295 4.340 0.001 0.000 0.208 74 L C 2.480 179.449 176.870 0.164 0.000 1.096 74 L CA 0.690 55.674 54.840 0.240 0.000 0.779 74 L CB -0.359 41.787 42.059 0.144 0.000 0.922 74 L HN -0.022 nan 8.230 nan 0.000 0.443 75 E N 0.185 120.470 120.200 0.142 0.000 2.051 75 E HA -0.291 4.060 4.350 0.001 0.000 0.192 75 E C 2.110 178.811 176.600 0.168 0.000 0.991 75 E CA 1.664 58.132 56.400 0.113 0.000 0.799 75 E CB -0.227 29.528 29.700 0.091 0.000 0.748 75 E HN 0.454 nan 8.360 nan 0.000 0.449 76 W N 1.690 123.016 121.300 0.043 0.000 2.335 76 W HA -0.060 4.600 4.660 0.001 0.000 0.311 76 W C 0.651 177.202 176.519 0.053 0.000 1.213 76 W CA 1.397 58.769 57.345 0.045 0.000 1.274 76 W CB -0.495 28.994 29.460 0.049 0.000 1.148 76 W HN 0.051 nan 8.180 nan 0.000 0.498 77 A N 1.017 123.912 122.820 0.125 0.000 2.462 77 A HA 0.081 4.401 4.320 0.001 0.000 0.243 77 A C 0.780 178.275 177.584 -0.148 0.000 1.076 77 A CA 0.482 52.447 52.037 -0.120 0.000 0.773 77 A CB 0.269 19.398 19.000 0.214 0.000 1.010 77 A HN 0.505 nan 8.150 nan 0.000 0.493 78 E N 0.471 120.540 120.200 -0.218 0.000 2.389 78 E HA 0.320 4.671 4.350 0.001 0.000 0.199 78 E C 0.377 176.963 176.600 -0.024 0.000 0.978 78 E CA 0.720 57.054 56.400 -0.110 0.000 0.912 78 E CB 0.546 30.155 29.700 -0.152 0.000 0.907 78 E HN 0.755 nan 8.360 nan 0.000 0.494 79 A N 1.163 123.976 122.820 -0.012 0.000 2.393 79 A HA 0.675 4.995 4.320 0.001 0.000 0.306 79 A C -0.972 176.669 177.584 0.096 0.000 1.050 79 A CA -0.552 51.510 52.037 0.043 0.000 0.724 79 A CB 0.850 19.859 19.000 0.015 0.000 1.248 79 A HN 0.075 nan 8.150 nan 0.000 0.424 80 I N 1.852 122.492 120.570 0.118 0.000 2.545 80 I HA 0.511 4.681 4.170 0.001 0.000 0.292 80 I C -0.925 175.157 176.117 -0.058 0.000 1.040 80 I CA -0.974 60.413 61.300 0.146 0.000 1.068 80 I CB 2.370 40.539 38.000 0.282 0.000 1.251 80 I HN 0.321 nan 8.210 nan 0.000 0.424 81 V N 5.798 125.720 119.914 0.014 0.000 2.444 81 V HA 0.448 4.569 4.120 0.001 0.000 0.294 81 V C -0.778 175.434 176.094 0.197 0.000 1.022 81 V CA -0.562 61.680 62.300 -0.097 0.000 0.850 81 V CB 1.626 33.437 31.823 -0.021 0.000 0.992 81 V HN 0.338 nan 8.190 nan 0.000 0.426 82 F N 2.406 122.217 119.950 -0.231 0.000 2.443 82 F HA 0.701 5.229 4.527 0.001 0.000 0.335 82 F C 0.526 176.322 175.800 -0.006 0.000 1.104 82 F CA -0.968 57.036 58.000 0.007 0.000 1.013 82 F CB 2.028 41.126 39.000 0.164 0.000 1.136 82 F HN 0.434 nan 8.300 nan 0.000 0.470 83 S N 2.258 118.085 115.700 0.211 0.000 2.594 83 S HA 0.646 5.117 4.470 0.001 0.000 0.296 83 S C -0.984 173.712 174.600 0.160 0.000 1.124 83 S CA -0.310 57.984 58.200 0.156 0.000 1.011 83 S CB 1.159 64.444 63.200 0.143 0.000 1.016 83 S HN 0.662 nan 8.310 nan 0.000 0.485 84 S N 5.082 120.863 115.700 0.135 0.000 2.540 84 S HA 0.770 5.241 4.470 0.001 0.000 0.275 84 S C -2.973 171.689 174.600 0.103 0.000 1.123 84 S CA -1.473 56.814 58.200 0.144 0.000 0.907 84 S CB 1.638 64.909 63.200 0.118 0.000 1.081 84 S HN 0.565 nan 8.310 nan 0.000 0.476 85 P HA 0.164 nan 4.420 nan 0.000 0.272 85 P C -0.248 177.063 177.300 0.018 0.000 1.240 85 P CA -0.151 62.975 63.100 0.043 0.000 0.791 85 P CB 0.212 31.924 31.700 0.021 0.000 0.978 86 T N 1.796 116.342 114.554 -0.014 0.000 2.907 86 T HA 0.217 4.568 4.350 0.001 0.000 0.298 86 T C -0.007 174.631 174.700 -0.104 0.000 1.017 86 T CA -0.439 61.642 62.100 -0.032 0.000 1.118 86 T CB -0.300 68.556 68.868 -0.019 0.000 0.948 86 T HN 0.192 nan 8.240 nan 0.000 0.531 87 R N 4.129 124.562 120.500 -0.111 0.000 2.412 87 R HA 0.232 4.573 4.340 0.001 0.000 0.304 87 R C -0.494 175.733 176.300 -0.122 0.000 1.066 87 R CA -0.661 55.290 56.100 -0.250 0.000 0.923 87 R CB 0.015 30.213 30.300 -0.170 0.000 1.156 87 R HN 0.848 nan 8.270 nan 0.000 0.513 88 F N 1.388 121.337 119.950 -0.001 0.000 3.067 88 F HA -0.279 4.248 4.527 0.001 0.000 0.279 88 F C 1.334 177.136 175.800 0.003 0.000 0.945 88 F CA 1.314 59.315 58.000 0.001 0.000 0.948 88 F CB -1.934 37.065 39.000 -0.001 0.000 0.898 88 F HN 0.912 nan 8.300 nan 0.000 0.746 89 G N -1.572 107.298 108.800 0.116 0.000 2.176 89 G HA2 0.082 4.043 3.960 0.001 0.000 0.253 89 G HA3 0.082 4.043 3.960 0.001 0.000 0.253 89 G C 0.581 175.520 174.900 0.065 0.000 0.979 89 G CA 0.069 45.218 45.100 0.082 0.000 0.641 89 G HN 1.461 nan 8.290 nan 0.000 0.530 90 G N -0.895 107.945 108.800 0.067 0.000 3.013 90 G HA2 0.890 4.850 3.960 0.001 0.000 0.278 90 G HA3 0.890 4.850 3.960 0.001 0.000 0.278 90 G C 0.163 175.083 174.900 0.033 0.000 1.353 90 G CA 0.183 45.313 45.100 0.049 0.000 1.043 90 G HN 1.424 nan 8.290 nan 0.000 0.523 91 A N -0.305 122.534 122.820 0.032 0.000 2.313 91 A HA 0.629 4.950 4.320 0.001 0.000 0.261 91 A C 1.139 178.717 177.584 -0.010 0.000 1.090 91 A CA 0.407 52.460 52.037 0.027 0.000 0.807 91 A CB -0.276 18.756 19.000 0.053 0.000 1.055 91 A HN 1.567 nan 8.150 nan 0.000 0.492 92 T N -0.357 114.170 114.554 -0.045 0.000 2.937 92 T HA 0.201 4.551 4.350 0.001 0.000 0.316 92 T C 1.353 175.974 174.700 -0.132 0.000 1.079 92 T CA 0.177 62.197 62.100 -0.133 0.000 1.131 92 T CB 0.457 69.147 68.868 -0.296 0.000 1.000 92 T HN 1.311 nan 8.240 nan 0.000 0.549 93 S N 1.809 117.432 115.700 -0.129 0.000 2.400 93 S HA -0.251 4.219 4.470 0.001 0.000 0.232 93 S C 1.858 176.378 174.600 -0.134 0.000 1.025 93 S CA 1.056 59.199 58.200 -0.095 0.000 0.993 93 S CB -0.628 62.536 63.200 -0.060 0.000 0.808 93 S HN 0.786 nan 8.310 nan 0.000 0.478 94 Q N 0.647 120.284 119.800 -0.272 0.000 2.050 94 Q HA 0.055 4.395 4.340 0.001 0.000 0.202 94 Q C 2.253 178.155 176.000 -0.162 0.000 0.980 94 Q CA 1.738 57.360 55.803 -0.302 0.000 0.840 94 Q CB -0.488 27.805 28.738 -0.741 0.000 0.898 94 Q HN 0.618 nan 8.270 nan 0.000 0.424 95 M N 0.219 119.721 119.600 -0.164 0.000 2.086 95 M HA -0.115 4.366 4.480 0.001 0.000 0.261 95 M C 1.472 177.796 176.300 0.041 0.000 1.067 95 M CA 1.638 56.917 55.300 -0.034 0.000 1.116 95 M CB 0.014 32.604 32.600 -0.016 0.000 1.348 95 M HN -0.075 nan 8.290 nan 0.000 0.407 96 R N 0.482 120.987 120.500 0.008 0.000 2.105 96 R HA -0.001 4.339 4.340 0.001 0.000 0.239 96 R C 2.269 178.578 176.300 0.015 0.000 1.135 96 R CA 1.561 57.672 56.100 0.019 0.000 0.967 96 R CB -1.921 28.374 30.300 -0.007 0.000 0.861 96 R HN 0.583 nan 8.270 nan 0.000 0.442 97 A N 0.526 123.351 122.820 0.008 0.000 1.933 97 A HA -0.170 4.150 4.320 0.001 0.000 0.218 97 A C 2.041 179.659 177.584 0.056 0.000 1.175 97 A CA 1.204 53.250 52.037 0.015 0.000 0.628 97 A CB -0.633 18.369 19.000 0.003 0.000 0.814 97 A HN 0.303 nan 8.150 nan 0.000 0.444 98 F N 0.583 120.500 119.950 -0.055 0.000 2.113 98 F HA -0.118 4.410 4.527 0.001 0.000 0.297 98 F C 1.915 177.720 175.800 0.008 0.000 1.103 98 F CA 1.414 59.387 58.000 -0.045 0.000 1.248 98 F CB -0.434 38.506 39.000 -0.101 0.000 0.999 98 F HN 0.171 nan 8.300 nan 0.000 0.475 99 I N 0.599 121.116 120.570 -0.087 0.000 2.145 99 I HA -0.373 3.798 4.170 0.001 0.000 0.244 99 I C 1.846 177.888 176.117 -0.125 0.000 1.075 99 I CA 1.906 63.173 61.300 -0.054 0.000 1.332 99 I CB -0.595 37.500 38.000 0.159 0.000 1.033 99 I HN 0.104 nan 8.210 nan 0.000 0.410 100 D N -0.082 120.262 120.400 -0.093 0.000 2.263 100 D HA -0.138 4.503 4.640 0.001 0.000 0.208 100 D C 2.090 178.323 176.300 -0.112 0.000 0.971 100 D CA 1.624 55.568 54.000 -0.093 0.000 0.867 100 D CB -0.308 40.456 40.800 -0.061 0.000 0.929 100 D HN 0.436 nan 8.370 nan 0.000 0.492 101 T N -2.102 112.354 114.554 -0.163 0.000 3.148 101 T HA 0.072 4.422 4.350 0.001 0.000 0.253 101 T C 1.592 176.180 174.700 -0.188 0.000 1.134 101 T CA 0.046 62.057 62.100 -0.148 0.000 1.051 101 T CB -0.304 68.493 68.868 -0.119 0.000 0.959 101 T HN 0.125 nan 8.240 nan 0.000 0.525 102 L N 0.520 121.599 121.223 -0.240 0.000 2.611 102 L HA 0.392 4.732 4.340 0.001 0.000 0.229 102 L C 2.614 179.433 176.870 -0.084 0.000 1.137 102 L CA 0.066 54.763 54.840 -0.239 0.000 0.901 102 L CB -0.443 41.386 42.059 -0.384 0.000 1.098 102 L HN 0.403 nan 8.230 nan 0.000 0.456 103 G N 0.645 109.433 108.800 -0.020 0.000 2.418 103 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 103 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 103 G C 1.567 176.588 174.900 0.200 0.000 1.158 103 G CA 0.812 45.988 45.100 0.126 0.000 0.771 103 G HN 0.456 nan 8.290 nan 0.000 0.545 104 G N 0.733 109.580 108.800 0.078 0.000 2.421 104 G HA2 -0.134 3.826 3.960 0.001 0.000 0.216 104 G HA3 -0.134 3.826 3.960 0.001 0.000 0.216 104 G C 1.690 176.608 174.900 0.030 0.000 1.171 104 G CA 0.894 46.024 45.100 0.049 0.000 0.775 104 G HN 0.315 nan 8.290 nan 0.000 0.543 105 L N -0.729 120.497 121.223 0.005 0.000 2.093 105 L HA 0.097 4.437 4.340 0.001 0.000 0.208 105 L C 2.335 179.206 176.870 0.001 0.000 1.085 105 L CA 0.909 55.733 54.840 -0.028 0.000 0.755 105 L CB -1.017 40.987 42.059 -0.091 0.000 0.904 105 L HN 0.538 nan 8.230 nan 0.000 0.435 106 W N 0.616 121.823 121.300 -0.155 0.000 2.333 106 W HA -0.289 4.371 4.660 0.001 0.000 0.316 106 W C 2.747 179.250 176.519 -0.026 0.000 1.215 106 W CA 2.395 59.683 57.345 -0.096 0.000 1.278 106 W CB -0.560 28.871 29.460 -0.049 0.000 1.154 106 W HN 0.291 nan 8.180 nan 0.000 0.486 107 S N -0.454 115.132 115.700 -0.190 0.000 2.481 107 S HA -0.151 4.319 4.470 0.001 0.000 0.231 107 S C 1.763 176.184 174.600 -0.298 0.000 0.996 107 S CA 1.147 59.069 58.200 -0.463 0.000 0.942 107 S CB -1.093 61.995 63.200 -0.187 0.000 0.768 107 S HN 0.352 nan 8.310 nan 0.000 0.520 108 S N 0.406 116.003 115.700 -0.173 0.000 2.593 108 S HA 0.434 4.905 4.470 0.001 0.000 0.217 108 S C 1.562 176.087 174.600 -0.126 0.000 0.966 108 S CA 0.388 58.514 58.200 -0.124 0.000 0.914 108 S CB -0.615 62.544 63.200 -0.068 0.000 0.776 108 S HN 1.380 nan 8.310 nan 0.000 0.523 109 G N 1.677 110.375 108.800 -0.168 0.000 2.153 109 G HA2 -0.291 3.669 3.960 0.001 0.000 0.252 109 G HA3 -0.291 3.669 3.960 0.001 0.000 0.252 109 G C 0.496 175.363 174.900 -0.054 0.000 0.994 109 G CA 0.519 45.547 45.100 -0.120 0.000 0.698 109 G HN 0.571 nan 8.290 nan 0.000 0.521 110 K N -0.584 119.785 120.400 -0.052 0.000 2.522 110 K HA 0.414 4.735 4.320 0.001 0.000 0.194 110 K C 1.734 178.316 176.600 -0.030 0.000 1.026 110 K CA 0.065 56.333 56.287 -0.031 0.000 1.119 110 K CB 0.061 32.544 32.500 -0.028 0.000 0.856 110 K HN 0.480 nan 8.250 nan 0.000 0.513 111 L N 0.028 121.235 121.223 -0.026 0.000 2.766 111 L HA 0.243 4.584 4.340 0.001 0.000 0.242 111 L C 0.589 177.523 176.870 0.106 0.000 1.136 111 L CA -0.429 54.399 54.840 -0.021 0.000 0.933 111 L CB 0.468 42.402 42.059 -0.207 0.000 1.241 111 L HN 0.005 nan 8.230 nan 0.000 0.522 112 A N 0.306 123.181 122.820 0.091 0.000 2.407 112 A HA 0.256 4.576 4.320 0.001 0.000 0.248 112 A C 0.781 178.416 177.584 0.085 0.000 1.082 112 A CA 0.017 52.117 52.037 0.106 0.000 0.785 112 A CB 0.091 19.128 19.000 0.063 0.000 1.020 112 A HN 0.547 nan 8.150 nan 0.000 0.489 113 N N -0.904 117.851 118.700 0.091 0.000 2.878 113 N HA -0.136 4.605 4.740 0.001 0.000 0.247 113 N C -0.555 174.998 175.510 0.071 0.000 1.021 113 N CA 1.709 54.799 53.050 0.067 0.000 0.873 113 N CB -1.474 37.036 38.487 0.039 0.000 1.128 113 N HN 0.814 nan 8.380 nan 0.000 0.571 114 K N 1.208 121.672 120.400 0.106 0.000 2.118 114 K HA 0.351 4.671 4.320 0.001 0.000 0.267 114 K C 0.816 177.506 176.600 0.150 0.000 0.991 114 K CA -0.263 56.092 56.287 0.114 0.000 0.916 114 K CB 0.839 33.425 32.500 0.144 0.000 1.041 114 K HN 0.188 nan 8.250 nan 0.000 0.455 115 T N -0.720 113.910 114.554 0.125 0.000 2.899 115 T HA 0.407 4.757 4.350 0.001 0.000 0.295 115 T C -0.526 174.309 174.700 0.224 0.000 1.033 115 T CA -0.548 61.640 62.100 0.146 0.000 1.084 115 T CB 0.325 69.243 68.868 0.083 0.000 0.979 115 T HN 0.444 nan 8.240 nan 0.000 0.532 116 F N 1.757 121.741 119.950 0.056 0.000 2.574 116 F HA 0.577 5.104 4.527 0.001 0.000 0.313 116 F C -0.398 175.450 175.800 0.079 0.000 1.130 116 F CA -0.283 57.730 58.000 0.022 0.000 0.936 116 F CB 1.958 40.935 39.000 -0.038 0.000 1.219 116 F HN 1.065 nan 8.300 nan 0.000 0.445 117 S N 4.224 119.551 115.700 -0.622 0.000 2.685 117 S HA 1.003 5.473 4.470 0.001 0.000 0.282 117 S C -1.384 172.693 174.600 -0.872 0.000 1.159 117 S CA -0.384 57.571 58.200 -0.409 0.000 0.833 117 S CB 1.694 64.853 63.200 -0.069 0.000 1.151 117 S HN 1.362 nan 8.310 nan 0.000 0.485 118 A N 0.812 123.341 122.820 -0.484 0.000 2.556 118 A HA 0.883 5.204 4.320 0.001 0.000 0.294 118 A C -0.964 176.568 177.584 -0.086 0.000 1.091 118 A CA -0.991 50.833 52.037 -0.356 0.000 0.704 118 A CB 1.468 20.214 19.000 -0.422 0.000 1.300 118 A HN 0.895 nan 8.150 nan 0.000 0.406 119 M N 0.298 119.885 119.600 -0.021 0.000 2.658 119 M HA 0.739 5.220 4.480 0.001 0.000 0.295 119 M C -0.273 176.054 176.300 0.045 0.000 1.248 119 M CA -0.552 54.760 55.300 0.021 0.000 0.843 119 M CB 2.510 35.115 32.600 0.008 0.000 1.749 119 M HN 0.782 nan 8.290 nan 0.000 0.464 120 T N 0.014 114.595 114.554 0.044 0.000 2.711 120 T HA 0.771 5.121 4.350 0.001 0.000 0.302 120 T C -1.846 172.872 174.700 0.030 0.000 1.373 120 T CA -0.451 61.677 62.100 0.048 0.000 1.000 120 T CB 1.799 70.702 68.868 0.058 0.000 1.483 120 T HN 0.946 nan 8.240 nan 0.000 0.499 121 S N 0.214 115.928 115.700 0.023 0.000 2.570 121 S HA 0.942 5.412 4.470 0.001 0.000 0.270 121 S C -0.999 173.601 174.600 -0.001 0.000 1.149 121 S CA -0.303 57.901 58.200 0.008 0.000 0.837 121 S CB 1.476 64.673 63.200 -0.005 0.000 1.124 121 S HN 1.492 nan 8.310 nan 0.000 0.465 122 A N 0.673 123.490 122.820 -0.006 0.000 2.602 122 A HA 0.691 5.012 4.320 0.001 0.000 0.290 122 A C 0.112 177.685 177.584 -0.018 0.000 1.114 122 A CA -0.777 51.250 52.037 -0.017 0.000 0.683 122 A CB 0.943 19.941 19.000 -0.004 0.000 1.281 122 A HN 0.801 nan 8.150 nan 0.000 0.416 123 Q N 0.102 119.887 119.800 -0.026 0.000 2.378 123 Q HA 0.030 4.370 4.340 0.001 0.000 0.205 123 Q C -0.321 175.676 176.000 -0.006 0.000 0.954 123 Q CA 0.666 56.458 55.803 -0.020 0.000 0.901 123 Q CB 0.106 28.828 28.738 -0.027 0.000 0.981 123 Q HN 0.590 nan 8.270 nan 0.000 0.483 124 N N -0.062 118.639 118.700 0.001 0.000 2.321 124 N HA 0.053 4.794 4.740 0.001 0.000 0.299 124 N C 0.237 175.758 175.510 0.018 0.000 1.048 124 N CA -0.103 52.954 53.050 0.012 0.000 0.836 124 N CB 2.488 40.986 38.487 0.018 0.000 1.269 124 N HN -0.153 nan 8.380 nan 0.000 0.486 125 V N 2.988 122.915 119.914 0.021 0.000 2.407 125 V HA -0.154 3.967 4.120 0.001 0.000 0.248 125 V C 0.744 176.860 176.094 0.036 0.000 1.055 125 V CA 1.871 64.187 62.300 0.027 0.000 1.049 125 V CB -0.271 31.568 31.823 0.026 0.000 0.662 125 V HN 0.604 nan 8.190 nan 0.000 0.455 126 N N -0.209 118.514 118.700 0.038 0.000 2.273 126 N HA 0.252 4.992 4.740 0.001 0.000 0.231 126 N C 0.892 176.429 175.510 0.046 0.000 1.134 126 N CA 0.508 53.586 53.050 0.047 0.000 0.856 126 N CB 0.664 39.179 38.487 0.047 0.000 1.068 126 N HN 0.437 nan 8.380 nan 0.000 0.510 127 G N 0.049 108.873 108.800 0.040 0.000 3.562 127 G HA2 0.413 4.374 3.960 0.001 0.000 0.279 127 G HA3 0.413 4.374 3.960 0.001 0.000 0.279 127 G C 0.893 175.817 174.900 0.041 0.000 1.314 127 G CA -0.060 45.064 45.100 0.040 0.000 1.189 127 G HN 0.302 nan 8.290 nan 0.000 0.562 128 G N -0.474 108.355 108.800 0.049 0.000 2.143 128 G HA2 -0.232 3.729 3.960 0.001 0.000 0.175 128 G HA3 -0.232 3.729 3.960 0.001 0.000 0.175 128 G C 0.875 175.807 174.900 0.054 0.000 1.004 128 G CA 0.179 45.309 45.100 0.050 0.000 0.671 128 G HN 0.488 nan 8.290 nan 0.000 0.512 129 Q N -0.400 119.436 119.800 0.061 0.000 2.369 129 Q HA 0.036 4.376 4.340 0.001 0.000 0.206 129 Q C 2.066 178.135 176.000 0.116 0.000 0.963 129 Q CA 1.405 57.252 55.803 0.073 0.000 0.894 129 Q CB 0.109 28.885 28.738 0.063 0.000 0.965 129 Q HN 0.786 nan 8.270 nan 0.000 0.475 130 E N -0.412 119.863 120.200 0.125 0.000 2.175 130 E HA -0.063 4.287 4.350 0.001 0.000 0.195 130 E C 2.079 178.698 176.600 0.031 0.000 0.934 130 E CA 1.225 57.721 56.400 0.161 0.000 0.870 130 E CB 0.217 30.049 29.700 0.220 0.000 0.838 130 E HN 0.325 nan 8.360 nan 0.000 0.474 131 T N -0.605 113.963 114.554 0.024 0.000 2.867 131 T HA -0.107 4.244 4.350 0.001 0.000 0.268 131 T C 2.059 176.770 174.700 0.019 0.000 1.057 131 T CA 1.539 63.638 62.100 -0.002 0.000 1.136 131 T CB -0.596 68.280 68.868 0.014 0.000 0.874 131 T HN -0.064 nan 8.240 nan 0.000 0.466 132 T N 2.593 117.173 114.554 0.043 0.000 2.746 132 T HA 0.101 4.451 4.350 0.001 0.000 0.267 132 T C 1.909 176.647 174.700 0.064 0.000 1.039 132 T CA 1.257 63.388 62.100 0.050 0.000 1.142 132 T CB -0.512 68.387 68.868 0.052 0.000 0.866 132 T HN 0.314 nan 8.240 nan 0.000 0.444 133 L N 0.918 122.193 121.223 0.087 0.000 2.017 133 L HA -0.171 4.169 4.340 0.001 0.000 0.208 133 L C 2.970 179.950 176.870 0.184 0.000 1.073 133 L CA 1.598 56.520 54.840 0.136 0.000 0.745 133 L CB -0.722 41.487 42.059 0.251 0.000 0.894 133 L HN 0.326 nan 8.230 nan 0.000 0.432 134 Q N 0.229 120.086 119.800 0.095 0.000 2.096 134 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 134 Q C 2.151 178.187 176.000 0.061 0.000 0.982 134 Q CA 2.696 58.531 55.803 0.053 0.000 0.850 134 Q CB -0.127 28.542 28.738 -0.116 0.000 0.901 134 Q HN 0.647 nan 8.270 nan 0.000 0.422 135 T N -1.008 113.563 114.554 0.029 0.000 2.788 135 T HA -0.123 4.228 4.350 0.001 0.000 0.268 135 T C 1.930 176.625 174.700 -0.009 0.000 1.044 135 T CA 1.291 63.394 62.100 0.006 0.000 1.139 135 T CB -0.430 68.443 68.868 0.009 0.000 0.867 135 T HN 0.314 nan 8.240 nan 0.000 0.454 136 L N -1.058 120.176 121.223 0.019 0.000 2.093 136 L HA 0.031 4.371 4.340 0.001 0.000 0.208 136 L C 2.701 179.470 176.870 -0.168 0.000 1.085 136 L CA 1.283 56.126 54.840 0.005 0.000 0.755 136 L CB -0.660 41.483 42.059 0.140 0.000 0.904 136 L HN 0.178 nan 8.230 nan 0.000 0.435 137 Y N -0.855 119.449 120.300 0.007 0.000 2.200 137 Y HA -0.220 4.330 4.550 0.001 0.000 0.290 137 Y C 2.643 178.389 175.900 -0.256 0.000 1.137 137 Y CA 1.041 59.081 58.100 -0.099 0.000 1.163 137 Y CB -0.286 38.177 38.460 0.004 0.000 0.988 137 Y HN 0.090 nan 8.280 nan 0.000 0.518 138 M N -0.794 118.789 119.600 -0.029 0.000 2.117 138 M HA -0.192 4.289 4.480 0.001 0.000 0.262 138 M C 2.115 178.326 176.300 -0.149 0.000 1.065 138 M CA 1.600 56.861 55.300 -0.065 0.000 1.114 138 M CB -1.765 30.821 32.600 -0.024 0.000 1.361 138 M HN 0.148 nan 8.290 nan 0.000 0.408 139 T N 1.354 115.727 114.554 -0.302 0.000 2.652 139 T HA -0.109 4.241 4.350 0.001 0.000 0.267 139 T C 1.848 175.939 174.700 -1.015 0.000 1.039 139 T CA 1.937 63.730 62.100 -0.512 0.000 1.153 139 T CB -0.354 68.261 68.868 -0.421 0.000 0.863 139 T HN 0.514 nan 8.240 nan 0.000 0.428 140 A N 1.079 123.092 122.820 -1.345 0.000 2.019 140 A HA -0.018 4.302 4.320 0.001 0.000 0.219 140 A C 2.287 179.366 177.584 -0.841 0.000 1.164 140 A CA 1.276 52.242 52.037 -1.785 0.000 0.644 140 A CB -0.666 17.122 19.000 -2.021 0.000 0.805 140 A HN 0.493 nan 8.150 nan 0.000 0.449 141 M N -1.366 117.955 119.600 -0.465 0.000 2.213 141 M HA -0.143 4.338 4.480 0.001 0.000 0.263 141 M C 1.864 178.078 176.300 -0.143 0.000 1.062 141 M CA 1.193 56.362 55.300 -0.218 0.000 1.105 141 M CB -0.656 31.849 32.600 -0.158 0.000 1.385 141 M HN 0.514 nan 8.290 nan 0.000 0.417 142 H N -1.253 117.668 119.070 -0.249 0.000 2.489 142 H HA -0.144 4.412 4.556 0.001 0.000 0.293 142 H C 1.272 176.815 175.328 0.358 0.000 1.066 142 H CA 1.143 57.190 56.048 -0.001 0.000 1.305 142 H CB 0.109 29.788 29.762 -0.138 0.000 1.386 142 H HN 0.533 nan 8.280 nan 0.000 0.551 143 W N -0.017 121.406 121.300 0.205 0.000 3.197 143 W HA 0.274 4.935 4.660 0.001 0.000 0.274 143 W C 1.368 177.956 176.519 0.115 0.000 1.297 143 W CA 0.568 58.047 57.345 0.224 0.000 1.662 143 W CB -0.553 28.965 29.460 0.097 0.000 1.106 143 W HN 0.189 nan 8.180 nan 0.000 0.663 144 G N 0.865 109.811 108.800 0.243 0.000 2.221 144 G HA2 -0.065 3.895 3.960 0.001 0.000 0.265 144 G HA3 -0.065 3.895 3.960 0.001 0.000 0.265 144 G C 0.571 175.552 174.900 0.135 0.000 1.041 144 G CA 0.014 45.196 45.100 0.137 0.000 0.807 144 G HN 0.461 nan 8.290 nan 0.000 0.502 145 A N -1.103 121.799 122.820 0.137 0.000 2.346 145 A HA 0.695 5.016 4.320 0.001 0.000 0.252 145 A C 0.561 178.199 177.584 0.089 0.000 1.089 145 A CA 0.319 52.437 52.037 0.134 0.000 0.797 145 A CB 1.022 20.080 19.000 0.097 0.000 1.047 145 A HN 1.220 nan 8.150 nan 0.000 0.494 146 V N 2.477 122.462 119.914 0.117 0.000 2.334 146 V HA 0.257 4.378 4.120 0.001 0.000 0.281 146 V C -0.190 175.986 176.094 0.136 0.000 1.016 146 V CA -0.162 62.195 62.300 0.094 0.000 0.832 146 V CB 0.654 32.522 31.823 0.075 0.000 0.999 146 V HN 0.645 nan 8.190 nan 0.000 0.439 147 L N 4.921 126.222 121.223 0.130 0.000 2.305 147 L HA 0.524 4.864 4.340 0.001 0.000 0.281 147 L C 0.665 177.611 176.870 0.127 0.000 1.085 147 L CA -0.116 54.852 54.840 0.213 0.000 0.813 147 L CB 1.213 43.386 42.059 0.189 0.000 1.157 147 L HN 0.754 nan 8.230 nan 0.000 0.436 148 T N -0.207 114.442 114.554 0.158 0.000 3.514 148 T HA 0.349 4.700 4.350 0.001 0.000 0.259 148 T C -2.195 172.542 174.700 0.061 0.000 1.466 148 T CA -1.589 60.553 62.100 0.070 0.000 1.562 148 T CB 0.343 69.239 68.868 0.046 0.000 0.924 148 T HN 0.297 nan 8.240 nan 0.000 0.678 149 P HA 0.249 nan 4.420 nan 0.000 0.272 149 P C -1.838 175.442 177.300 -0.034 0.000 1.230 149 P CA -1.227 61.887 63.100 0.023 0.000 0.788 149 P CB 0.989 32.620 31.700 -0.114 0.000 0.949 150 P HA -0.085 nan 4.420 nan 0.000 0.221 150 P C 1.082 178.334 177.300 -0.080 0.000 1.150 150 P CA 1.342 64.405 63.100 -0.062 0.000 0.800 150 P CB -0.337 31.338 31.700 -0.042 0.000 0.787 151 G N 0.818 109.505 108.800 -0.187 0.000 2.574 151 G HA2 -0.300 3.660 3.960 0.001 0.000 0.282 151 G HA3 -0.300 3.660 3.960 0.001 0.000 0.282 151 G C -0.337 174.300 174.900 -0.437 0.000 1.257 151 G CA 0.315 45.256 45.100 -0.265 0.000 0.956 151 G HN 0.310 nan 8.290 nan 0.000 0.560 152 Y N 1.469 121.675 120.300 -0.157 0.000 2.781 152 Y HA 0.401 4.951 4.550 0.001 0.000 0.326 152 Y C 2.245 178.096 175.900 -0.082 0.000 1.019 152 Y CA 0.587 58.525 58.100 -0.269 0.000 1.372 152 Y CB 0.354 38.584 38.460 -0.383 0.000 1.260 152 Y HN 0.667 nan 8.280 nan 0.000 0.546 153 T N -3.477 111.127 114.554 0.083 0.000 3.194 153 T HA 0.012 4.363 4.350 0.001 0.000 0.251 153 T C 0.161 174.859 174.700 -0.003 0.000 1.132 153 T CA 0.277 62.458 62.100 0.135 0.000 1.028 153 T CB 0.254 69.256 68.868 0.224 0.000 0.976 153 T HN 0.270 nan 8.240 nan 0.000 0.535 154 D N -0.025 120.264 120.400 -0.184 0.000 2.736 154 D HA 0.105 4.746 4.640 0.001 0.000 0.223 154 D C 0.389 176.664 176.300 -0.041 0.000 1.231 154 D CA -0.444 53.373 54.000 -0.306 0.000 0.818 154 D CB 2.200 42.427 40.800 -0.954 0.000 1.587 154 D HN 0.096 nan 8.370 nan 0.000 0.463 155 E N 1.472 121.708 120.200 0.061 0.000 2.130 155 E HA -0.203 4.147 4.350 0.001 0.000 0.196 155 E C 1.863 178.565 176.600 0.171 0.000 0.998 155 E CA 1.969 58.492 56.400 0.205 0.000 0.806 155 E CB 0.135 29.883 29.700 0.081 0.000 0.738 155 E HN 0.396 nan 8.360 nan 0.000 0.459 156 V N -0.541 119.386 119.914 0.023 0.000 2.568 156 V HA -0.243 3.877 4.120 0.001 0.000 0.253 156 V C 2.235 178.339 176.094 0.016 0.000 1.072 156 V CA 1.177 63.486 62.300 0.016 0.000 1.084 156 V CB -0.681 31.131 31.823 -0.019 0.000 0.676 156 V HN 0.189 nan 8.190 nan 0.000 0.469 157 I N 0.214 120.761 120.570 -0.039 0.000 2.142 157 I HA -0.160 4.010 4.170 0.001 0.000 0.240 157 I C 2.582 178.650 176.117 -0.081 0.000 1.078 157 I CA 1.806 63.029 61.300 -0.129 0.000 1.343 157 I CB -1.528 36.289 38.000 -0.305 0.000 1.046 157 I HN 0.303 nan 8.210 nan 0.000 0.405 158 F N 1.493 121.502 119.950 0.100 0.000 2.161 158 F HA -0.196 4.331 4.527 0.001 0.000 0.300 158 F C 2.464 178.292 175.800 0.046 0.000 1.089 158 F CA 1.422 59.482 58.000 0.100 0.000 1.282 158 F CB -0.739 38.299 39.000 0.062 0.000 1.010 158 F HN 0.069 nan 8.300 nan 0.000 0.485 159 K N -0.226 120.298 120.400 0.206 0.000 2.365 159 K HA -0.048 4.273 4.320 0.001 0.000 0.199 159 K C 1.620 178.262 176.600 0.070 0.000 1.045 159 K CA 1.312 57.667 56.287 0.114 0.000 0.962 159 K CB -0.252 32.295 32.500 0.078 0.000 0.759 159 K HN 0.289 nan 8.250 nan 0.000 0.469 160 S N -1.263 114.469 115.700 0.054 0.000 2.568 160 S HA 0.262 4.733 4.470 0.001 0.000 0.232 160 S C 1.060 175.673 174.600 0.023 0.000 0.975 160 S CA 0.081 58.297 58.200 0.026 0.000 0.949 160 S CB 0.862 64.065 63.200 0.006 0.000 0.829 160 S HN 0.369 nan 8.310 nan 0.000 0.479 161 G N 0.431 109.258 108.800 0.046 0.000 2.201 161 G HA2 0.122 4.082 3.960 0.001 0.000 0.212 161 G HA3 0.122 4.082 3.960 0.001 0.000 0.212 161 G C 0.870 175.797 174.900 0.045 0.000 0.994 161 G CA -0.066 45.062 45.100 0.047 0.000 0.644 161 G HN 1.828 nan 8.290 nan 0.000 0.508 162 G N -0.288 108.517 108.800 0.008 0.000 2.289 162 G HA2 -0.217 3.744 3.960 0.001 0.000 0.280 162 G HA3 -0.217 3.744 3.960 0.001 0.000 0.280 162 G C -0.148 174.654 174.900 -0.163 0.000 1.089 162 G CA 0.663 45.759 45.100 -0.006 0.000 0.939 162 G HN 1.284 nan 8.290 nan 0.000 0.499 163 N N 0.685 119.242 118.700 -0.238 0.000 2.415 163 N HA 0.352 5.093 4.740 0.001 0.000 0.246 163 N C -0.593 174.597 175.510 -0.533 0.000 1.078 163 N CA -1.878 50.990 53.050 -0.303 0.000 0.942 163 N CB 1.472 39.894 38.487 -0.107 0.000 1.140 163 N HN 0.169 nan 8.380 nan 0.000 0.501 164 P HA -0.016 nan 4.420 nan 0.000 0.231 164 P C 0.646 177.674 177.300 -0.453 0.000 1.168 164 P CA 0.869 63.450 63.100 -0.865 0.000 0.779 164 P CB 0.097 31.199 31.700 -0.997 0.000 0.844 165 Y N 0.328 120.539 120.300 -0.149 0.000 2.337 165 Y HA 0.273 4.823 4.550 0.001 0.000 0.293 165 Y C 1.627 177.582 175.900 0.092 0.000 1.123 165 Y CA 0.429 58.498 58.100 -0.051 0.000 1.201 165 Y CB -0.113 38.365 38.460 0.030 0.000 1.011 165 Y HN 0.018 nan 8.280 nan 0.000 0.545 166 G N -0.970 107.917 108.800 0.145 0.000 2.340 166 G HA2 0.425 4.385 3.960 0.001 0.000 0.300 166 G HA3 0.425 4.385 3.960 0.001 0.000 0.300 166 G C -1.639 173.288 174.900 0.045 0.000 1.488 166 G CA -0.750 44.419 45.100 0.116 0.000 0.878 166 G HN 0.226 nan 8.290 nan 0.000 0.618 167 A N 0.050 122.881 122.820 0.019 0.000 2.540 167 A HA 0.638 4.959 4.320 0.001 0.000 0.239 167 A C 0.915 178.511 177.584 0.020 0.000 1.061 167 A CA 1.018 53.057 52.037 0.003 0.000 0.758 167 A CB -0.054 18.942 19.000 -0.006 0.000 0.991 167 A HN 2.313 nan 8.150 nan 0.000 0.502 168 S N 1.083 116.792 115.700 0.014 0.000 2.572 168 S HA 0.623 5.093 4.470 0.001 0.000 0.274 168 S C -0.981 173.625 174.600 0.011 0.000 1.150 168 S CA -0.669 57.545 58.200 0.024 0.000 0.944 168 S CB 1.305 64.532 63.200 0.044 0.000 1.071 168 S HN 0.854 nan 8.310 nan 0.000 0.479 169 V N 2.452 122.370 119.914 0.007 0.000 2.628 169 V HA 0.546 4.667 4.120 0.001 0.000 0.306 169 V C 0.038 176.132 176.094 -0.000 0.000 1.045 169 V CA -0.582 61.717 62.300 -0.002 0.000 0.905 169 V CB 2.191 34.006 31.823 -0.013 0.000 0.997 169 V HN 1.023 nan 8.190 nan 0.000 0.436 170 T N 4.419 118.972 114.554 -0.000 0.000 2.739 170 T HA 0.416 4.766 4.350 0.001 0.000 0.298 170 T C 0.357 175.051 174.700 -0.009 0.000 0.929 170 T CA -0.074 62.026 62.100 -0.001 0.000 1.014 170 T CB 0.711 69.582 68.868 0.004 0.000 0.914 170 T HN 0.877 nan 8.240 nan 0.000 0.509 171 A N 4.203 127.014 122.820 -0.015 0.000 2.438 171 A HA 0.300 4.620 4.320 0.001 0.000 0.280 171 A C 1.149 178.722 177.584 -0.019 0.000 1.160 171 A CA -0.696 51.328 52.037 -0.022 0.000 0.821 171 A CB -0.147 18.833 19.000 -0.033 0.000 1.101 171 A HN 0.829 nan 8.150 nan 0.000 0.515 172 N N 2.338 121.029 118.700 -0.015 0.000 2.177 172 N HA 0.241 4.981 4.740 0.001 0.000 0.218 172 N C 0.919 176.423 175.510 -0.011 0.000 1.182 172 N CA 0.615 53.659 53.050 -0.011 0.000 0.882 172 N CB 0.318 38.801 38.487 -0.007 0.000 1.052 172 N HN 1.220 nan 8.380 nan 0.000 0.519 173 G N -0.321 108.470 108.800 -0.015 0.000 2.234 173 G HA2 -0.301 3.660 3.960 0.001 0.000 0.260 173 G HA3 -0.301 3.660 3.960 0.001 0.000 0.260 173 G C -0.056 174.839 174.900 -0.010 0.000 0.987 173 G CA 0.300 45.393 45.100 -0.011 0.000 0.625 173 G HN 0.411 nan 8.290 nan 0.000 0.532 174 Q N 0.812 120.606 119.800 -0.011 0.000 2.318 174 Q HA 0.459 4.799 4.340 0.001 0.000 0.222 174 Q C -1.958 174.031 176.000 -0.017 0.000 1.003 174 Q CA -1.301 54.495 55.803 -0.011 0.000 0.936 174 Q CB 0.186 28.919 28.738 -0.009 0.000 1.204 174 Q HN 0.263 nan 8.270 nan 0.000 0.524 175 P HA 0.009 nan 4.420 nan 0.000 0.269 175 P C -0.540 176.742 177.300 -0.030 0.000 1.217 175 P CA -0.471 62.612 63.100 -0.028 0.000 0.783 175 P CB 0.334 32.018 31.700 -0.027 0.000 0.898 176 L N 1.681 122.880 121.223 -0.040 0.000 2.499 176 L HA 0.022 4.362 4.340 0.001 0.000 0.273 176 L C 0.323 177.176 176.870 -0.029 0.000 1.195 176 L CA 0.506 55.322 54.840 -0.039 0.000 0.882 176 L CB -0.815 41.211 42.059 -0.054 0.000 1.133 176 L HN 0.251 nan 8.230 nan 0.000 0.483 177 L N 2.932 124.142 121.223 -0.021 0.000 2.467 177 L HA 0.009 4.350 4.340 0.001 0.000 0.270 177 L C 1.556 178.416 176.870 -0.016 0.000 1.205 177 L CA -0.192 54.639 54.840 -0.015 0.000 0.828 177 L CB 0.290 42.344 42.059 -0.008 0.000 1.101 177 L HN 0.639 nan 8.230 nan 0.000 0.479 178 E N 1.756 121.949 120.200 -0.012 0.000 2.110 178 E HA -0.198 4.152 4.350 0.001 0.000 0.193 178 E C 1.551 178.147 176.600 -0.006 0.000 0.988 178 E CA 1.508 57.901 56.400 -0.011 0.000 0.804 178 E CB 0.068 29.763 29.700 -0.008 0.000 0.745 178 E HN 0.557 nan 8.360 nan 0.000 0.458 179 N N 0.875 119.575 118.700 -0.001 0.000 2.188 179 N HA -0.116 4.625 4.740 0.001 0.000 0.184 179 N C 1.112 176.623 175.510 0.003 0.000 1.018 179 N CA 1.292 54.346 53.050 0.006 0.000 0.858 179 N CB -0.285 38.210 38.487 0.013 0.000 0.989 179 N HN 0.258 nan 8.380 nan 0.000 0.426 180 D N 0.630 121.028 120.400 -0.004 0.000 2.097 180 D HA -0.061 4.580 4.640 0.001 0.000 0.197 180 D C 1.993 178.285 176.300 -0.014 0.000 0.984 180 D CA 0.716 54.710 54.000 -0.009 0.000 0.826 180 D CB -0.068 40.723 40.800 -0.014 0.000 0.973 180 D HN 0.269 nan 8.370 nan 0.000 0.460 181 R N 0.815 121.304 120.500 -0.019 0.000 2.096 181 R HA -0.114 4.227 4.340 0.001 0.000 0.240 181 R C 2.324 178.619 176.300 -0.009 0.000 1.139 181 R CA 1.425 57.511 56.100 -0.023 0.000 0.952 181 R CB -0.358 29.925 30.300 -0.028 0.000 0.854 181 R HN 0.100 nan 8.270 nan 0.000 0.436 182 A N 0.558 123.379 122.820 0.001 0.000 1.933 182 A HA -0.142 4.178 4.320 0.001 0.000 0.218 182 A C 2.242 179.848 177.584 0.036 0.000 1.175 182 A CA 1.706 53.752 52.037 0.016 0.000 0.628 182 A CB -0.398 18.610 19.000 0.012 0.000 0.814 182 A HN 0.236 nan 8.150 nan 0.000 0.444 183 S N -0.262 115.453 115.700 0.025 0.000 2.382 183 S HA -0.087 4.384 4.470 0.001 0.000 0.228 183 S C 1.778 176.402 174.600 0.040 0.000 1.027 183 S CA 1.381 59.603 58.200 0.037 0.000 0.991 183 S CB -0.457 62.745 63.200 0.004 0.000 0.823 183 S HN 0.551 nan 8.310 nan 0.000 0.469 184 I N 1.175 121.751 120.570 0.010 0.000 2.226 184 I HA -0.195 3.976 4.170 0.001 0.000 0.245 184 I C 2.680 178.796 176.117 -0.002 0.000 1.100 184 I CA 1.155 62.451 61.300 -0.007 0.000 1.374 184 I CB -0.278 37.706 38.000 -0.027 0.000 1.057 184 I HN 0.180 nan 8.210 nan 0.000 0.413 185 R N -0.385 120.124 120.500 0.014 0.000 2.073 185 R HA -0.232 4.109 4.340 0.001 0.000 0.234 185 R C 2.420 178.744 176.300 0.040 0.000 1.134 185 R CA 1.831 57.943 56.100 0.019 0.000 0.952 185 R CB -0.686 29.630 30.300 0.026 0.000 0.850 185 R HN 0.407 nan 8.270 nan 0.000 0.433 186 H N 1.005 120.065 119.070 -0.017 0.000 2.319 186 H HA -0.152 4.405 4.556 0.001 0.000 0.299 186 H C 2.171 177.489 175.328 -0.018 0.000 1.092 186 H CA 2.191 58.230 56.048 -0.014 0.000 1.302 186 H CB -0.138 29.614 29.762 -0.017 0.000 1.373 186 H HN 0.193 nan 8.280 nan 0.000 0.497 187 Q N -0.191 119.522 119.800 -0.145 0.000 2.061 187 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 187 Q C 2.284 178.184 176.000 -0.167 0.000 0.984 187 Q CA 2.388 58.079 55.803 -0.187 0.000 0.846 187 Q CB -0.092 28.605 28.738 -0.069 0.000 0.902 187 Q HN 0.425 nan 8.270 nan 0.000 0.421 188 V N 0.745 120.599 119.914 -0.101 0.000 2.379 188 V HA -0.223 3.897 4.120 0.001 0.000 0.245 188 V C 2.512 178.562 176.094 -0.073 0.000 1.044 188 V CA 2.035 64.293 62.300 -0.069 0.000 1.036 188 V CB -0.753 31.048 31.823 -0.036 0.000 0.664 188 V HN 0.399 nan 8.190 nan 0.000 0.453 189 R N 0.336 120.789 120.500 -0.078 0.000 2.083 189 R HA -0.245 4.095 4.340 0.001 0.000 0.237 189 R C 2.516 178.760 176.300 -0.094 0.000 1.137 189 R CA 2.298 58.362 56.100 -0.060 0.000 0.951 189 R CB -0.316 29.969 30.300 -0.024 0.000 0.851 189 R HN 0.439 nan 8.270 nan 0.000 0.434 190 R N 0.408 120.787 120.500 -0.200 0.000 2.081 190 R HA -0.206 4.135 4.340 0.001 0.000 0.235 190 R C 2.417 178.652 176.300 -0.108 0.000 1.131 190 R CA 2.135 58.117 56.100 -0.196 0.000 0.960 190 R CB -0.255 29.811 30.300 -0.390 0.000 0.856 190 R HN 0.388 nan 8.270 nan 0.000 0.436 191 Q N -0.070 119.670 119.800 -0.100 0.000 2.084 191 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 191 Q C 1.943 177.925 176.000 -0.031 0.000 0.978 191 Q CA 1.862 57.635 55.803 -0.051 0.000 0.844 191 Q CB 0.117 28.828 28.738 -0.044 0.000 0.898 191 Q HN 0.297 nan 8.270 nan 0.000 0.426 192 V N 1.235 121.129 119.914 -0.033 0.000 2.295 192 V HA -0.279 3.841 4.120 0.001 0.000 0.246 192 V C 2.024 178.107 176.094 -0.018 0.000 1.049 192 V CA 2.281 64.569 62.300 -0.020 0.000 1.024 192 V CB -0.645 31.169 31.823 -0.014 0.000 0.648 192 V HN 0.427 nan 8.190 nan 0.000 0.447 193 E N 0.050 120.238 120.200 -0.021 0.000 2.070 193 E HA -0.242 4.109 4.350 0.001 0.000 0.197 193 E C 2.220 178.814 176.600 -0.010 0.000 1.004 193 E CA 1.607 57.999 56.400 -0.013 0.000 0.805 193 E CB -0.284 29.409 29.700 -0.011 0.000 0.744 193 E HN 0.493 nan 8.360 nan 0.000 0.451 194 L N 0.566 121.781 121.223 -0.012 0.000 2.046 194 L HA -0.179 4.161 4.340 0.001 0.000 0.208 194 L C 2.594 179.463 176.870 -0.002 0.000 1.077 194 L CA 1.306 56.144 54.840 -0.004 0.000 0.747 194 L CB -0.584 41.473 42.059 -0.003 0.000 0.896 194 L HN 0.187 nan 8.230 nan 0.000 0.432 195 T N -0.113 114.438 114.554 -0.004 0.000 2.746 195 T HA -0.191 4.159 4.350 0.001 0.000 0.267 195 T C 2.032 176.724 174.700 -0.013 0.000 1.039 195 T CA 1.309 63.405 62.100 -0.006 0.000 1.142 195 T CB -0.322 68.539 68.868 -0.012 0.000 0.866 195 T HN 0.446 nan 8.240 nan 0.000 0.444 196 A N 1.941 124.752 122.820 -0.014 0.000 1.908 196 A HA -0.157 4.163 4.320 0.001 0.000 0.218 196 A C 2.277 179.855 177.584 -0.009 0.000 1.181 196 A CA 1.612 53.640 52.037 -0.015 0.000 0.627 196 A CB -0.447 18.546 19.000 -0.011 0.000 0.818 196 A HN 0.486 nan 8.150 nan 0.000 0.445 197 K N -0.923 119.474 120.400 -0.005 0.000 2.026 197 K HA -0.106 4.215 4.320 0.001 0.000 0.208 197 K C 1.948 178.547 176.600 -0.002 0.000 1.048 197 K CA 1.348 57.634 56.287 -0.002 0.000 0.929 197 K CB -0.449 32.052 32.500 0.002 0.000 0.713 197 K HN 0.375 nan 8.250 nan 0.000 0.439 198 L N 1.722 122.945 121.223 -0.001 0.000 2.012 198 L HA -0.183 4.157 4.340 0.001 0.000 0.210 198 L C 1.964 178.831 176.870 -0.004 0.000 1.073 198 L CA 1.606 56.446 54.840 0.001 0.000 0.748 198 L CB -0.356 41.706 42.059 0.005 0.000 0.891 198 L HN 0.135 nan 8.230 nan 0.000 0.431 199 L N -0.886 120.331 121.223 -0.011 0.000 2.056 199 L HA -0.162 4.179 4.340 0.001 0.000 0.207 199 L C 2.572 179.434 176.870 -0.013 0.000 1.078 199 L CA 1.291 56.121 54.840 -0.016 0.000 0.749 199 L CB -0.676 41.366 42.059 -0.028 0.000 0.901 199 L HN 0.322 nan 8.230 nan 0.000 0.433 200 E N 0.935 121.130 120.200 -0.010 0.000 2.077 200 E HA -0.169 4.181 4.350 0.001 0.000 0.193 200 E C 2.107 178.705 176.600 -0.004 0.000 0.989 200 E CA 1.655 58.051 56.400 -0.007 0.000 0.800 200 E CB -0.509 29.188 29.700 -0.005 0.000 0.746 200 E HN 0.303 nan 8.360 nan 0.000 0.452 201 G N -0.614 108.184 108.800 -0.003 0.000 2.443 201 G HA2 -0.132 3.828 3.960 0.001 0.000 0.219 201 G HA3 -0.132 3.828 3.960 0.001 0.000 0.219 201 G C 1.415 176.314 174.900 -0.002 0.000 1.131 201 G CA 0.554 45.654 45.100 -0.001 0.000 0.775 201 G HN 0.420 nan 8.290 nan 0.000 0.547 202 G N 0.267 109.066 108.800 -0.003 0.000 3.088 202 G HA2 0.320 4.281 3.960 0.001 0.000 0.217 202 G HA3 0.320 4.281 3.960 0.001 0.000 0.217 202 G C 0.994 175.891 174.900 -0.005 0.000 1.159 202 G CA 0.718 45.816 45.100 -0.003 0.000 0.760 202 G HN 0.611 nan 8.290 nan 0.000 0.550 203 S N 0.000 115.697 115.700 -0.005 0.000 2.498 203 S HA 0.000 4.471 4.470 0.001 0.000 0.327 203 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 203 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 203 S HN 0.000 nan 8.310 nan 0.000 0.517