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 1kut_1_B DATA FIRST_RESID 2 DATA SEQUENCE NYEGKTKIVK VTGDYALLEF KDDITXXXXX KHDVLTGKGS ICAETTAILX DATA SEQUENCE KYLSEKGIKT HLVEYIPPRT LKVIPLKXFP LEVVVRLKKA GSFVRRYGGA DATA SEQUENCE EGEDLPVPLV EFFIKDDERH DPXVCVDHLE ILGIATKKQA EKXKEAAVKI DATA SEQUENCE TLALKEFFER ANFELWDIKY EFGLDKDGNV VLGDEISPDT FRLRKKGXXF DATA SEQUENCE DKDVYRRDLG DPLKKYREVL ELCRSLNSQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.632 175.510 0.203 0.000 1.280 2 N CA 0.000 53.112 53.050 0.104 0.000 0.885 2 N CB 0.000 38.537 38.487 0.083 0.000 1.341 3 Y N 0.456 120.758 120.300 0.003 0.000 2.211 3 Y HA 0.348 4.899 4.550 0.001 0.000 0.317 3 Y C -2.076 173.818 175.900 -0.009 0.000 1.366 3 Y CA -0.887 57.213 58.100 -0.001 0.000 1.379 3 Y CB 0.751 39.212 38.460 0.003 0.000 1.287 3 Y HN 0.671 nan 8.280 nan 0.000 0.412 4 E N 4.782 124.810 120.200 -0.287 0.000 2.102 4 E HA 0.629 4.979 4.350 0.001 0.000 0.263 4 E C 0.120 176.392 176.600 -0.547 0.000 0.894 4 E CA -0.373 55.803 56.400 -0.373 0.000 0.746 4 E CB 0.825 30.435 29.700 -0.151 0.000 1.129 4 E HN 0.896 nan 8.360 nan 0.000 0.416 5 G N 2.131 110.531 108.800 -0.667 0.000 2.509 5 G HA2 0.317 4.277 3.960 0.001 0.000 0.269 5 G HA3 0.317 4.277 3.960 0.001 0.000 0.269 5 G C 0.827 175.578 174.900 -0.248 0.000 1.416 5 G CA 0.351 45.164 45.100 -0.478 0.000 1.052 5 G HN 0.552 nan 8.290 nan 0.000 0.542 6 K N -1.549 118.747 120.400 -0.173 0.000 2.116 6 K HA 0.069 4.390 4.320 0.001 0.000 0.203 6 K C 2.283 178.796 176.600 -0.146 0.000 1.052 6 K CA 2.238 58.450 56.287 -0.125 0.000 0.952 6 K CB -0.786 31.660 32.500 -0.090 0.000 0.729 6 K HN 0.896 nan 8.250 nan 0.000 0.446 7 T N -2.352 112.096 114.554 -0.177 0.000 3.003 7 T HA 0.240 4.591 4.350 0.001 0.000 0.261 7 T C 0.278 174.832 174.700 -0.243 0.000 1.003 7 T CA 0.186 62.178 62.100 -0.181 0.000 0.917 7 T CB -0.172 68.602 68.868 -0.157 0.000 1.084 7 T HN 0.570 nan 8.240 nan 0.000 0.522 8 K N 0.569 120.792 120.400 -0.296 0.000 2.555 8 K HA 0.690 5.010 4.320 0.001 0.000 0.279 8 K C -1.852 174.578 176.600 -0.283 0.000 0.986 8 K CA -1.173 54.906 56.287 -0.347 0.000 0.880 8 K CB 1.451 33.555 32.500 -0.660 0.000 1.474 8 K HN 0.107 nan 8.250 nan 0.000 0.433 9 I N 1.343 121.791 120.570 -0.204 0.000 2.433 9 I HA 0.341 4.512 4.170 0.001 0.000 0.292 9 I C -0.830 175.240 176.117 -0.079 0.000 1.001 9 I CA -1.410 59.795 61.300 -0.157 0.000 1.119 9 I CB 2.054 40.001 38.000 -0.088 0.000 1.289 9 I HN 0.365 nan 8.210 nan 0.000 0.438 10 V N 6.720 126.618 119.914 -0.028 0.000 2.483 10 V HA 0.494 4.615 4.120 0.001 0.000 0.295 10 V C -0.620 175.530 176.094 0.093 0.000 1.035 10 V CA -0.347 61.994 62.300 0.069 0.000 0.896 10 V CB 1.755 33.676 31.823 0.164 0.000 0.986 10 V HN 0.705 nan 8.190 nan 0.000 0.447 11 K N 5.296 125.744 120.400 0.079 0.000 2.579 11 K HA 0.484 4.805 4.320 0.001 0.000 0.250 11 K C -0.959 175.684 176.600 0.073 0.000 0.952 11 K CA -0.668 55.662 56.287 0.072 0.000 0.857 11 K CB 2.106 34.637 32.500 0.052 0.000 1.123 11 K HN 0.628 nan 8.250 nan 0.000 0.433 12 V N 0.537 120.494 119.914 0.070 0.000 2.415 12 V HA 0.168 4.288 4.120 0.001 0.000 0.267 12 V C 0.268 176.394 176.094 0.054 0.000 1.042 12 V CA -0.262 62.076 62.300 0.064 0.000 1.000 12 V CB 0.731 32.584 31.823 0.049 0.000 1.015 12 V HN 0.748 nan 8.190 nan 0.000 0.478 13 T N 4.663 119.256 114.554 0.066 0.000 3.154 13 T HA 0.609 4.960 4.350 0.001 0.000 0.381 13 T C 0.890 175.628 174.700 0.064 0.000 1.368 13 T CA 0.949 63.086 62.100 0.061 0.000 1.155 13 T CB -0.378 68.530 68.868 0.067 0.000 1.120 13 T HN 1.936 nan 8.240 nan 0.000 0.570 14 G N 5.304 114.126 108.800 0.037 0.000 2.557 14 G HA2 -0.299 3.662 3.960 0.001 0.000 0.292 14 G HA3 -0.299 3.662 3.960 0.001 0.000 0.292 14 G C 0.656 175.547 174.900 -0.014 0.000 1.162 14 G CA 0.598 45.709 45.100 0.018 0.000 0.964 14 G HN 0.579 nan 8.290 nan 0.000 0.541 15 D N -0.273 120.096 120.400 -0.052 0.000 2.146 15 D HA 0.156 4.797 4.640 0.001 0.000 0.209 15 D C 1.231 177.392 176.300 -0.232 0.000 0.973 15 D CA 1.196 55.080 54.000 -0.194 0.000 0.860 15 D CB -0.102 40.497 40.800 -0.336 0.000 1.015 15 D HN 0.364 nan 8.370 nan 0.000 0.465 16 Y N 0.543 120.855 120.300 0.020 0.000 2.289 16 Y HA 0.456 5.007 4.550 0.001 0.000 0.332 16 Y C 0.721 176.636 175.900 0.025 0.000 1.324 16 Y CA -0.778 57.335 58.100 0.022 0.000 1.478 16 Y CB 0.592 39.061 38.460 0.015 0.000 1.378 16 Y HN -0.141 nan 8.280 nan 0.000 0.558 17 A N 0.587 123.541 122.820 0.225 0.000 2.430 17 A HA 0.830 5.151 4.320 0.001 0.000 0.300 17 A C -1.601 176.047 177.584 0.107 0.000 1.124 17 A CA -0.820 51.298 52.037 0.135 0.000 0.766 17 A CB 1.120 20.193 19.000 0.121 0.000 1.328 17 A HN 0.669 nan 8.150 nan 0.000 0.424 18 L N 0.686 121.960 121.223 0.084 0.000 2.346 18 L HA 0.576 4.917 4.340 0.001 0.000 0.276 18 L C -1.331 175.584 176.870 0.075 0.000 1.006 18 L CA -0.840 54.041 54.840 0.068 0.000 0.817 18 L CB 1.908 44.001 42.059 0.056 0.000 1.272 18 L HN 0.615 nan 8.230 nan 0.000 0.421 19 L N 3.403 124.683 121.223 0.094 0.000 2.345 19 L HA 0.396 4.737 4.340 0.001 0.000 0.274 19 L C -0.398 176.585 176.870 0.188 0.000 0.999 19 L CA -0.010 54.893 54.840 0.106 0.000 0.849 19 L CB 1.540 43.678 42.059 0.131 0.000 1.220 19 L HN 0.566 nan 8.230 nan 0.000 0.422 20 E N 4.005 124.268 120.200 0.105 0.000 2.174 20 E HA 0.305 4.656 4.350 0.001 0.000 0.282 20 E C -1.314 175.365 176.600 0.132 0.000 0.992 20 E CA -0.669 55.830 56.400 0.164 0.000 0.803 20 E CB 0.716 30.462 29.700 0.077 0.000 1.090 20 E HN 0.454 nan 8.360 nan 0.000 0.396 21 F N 3.652 123.603 119.950 0.001 0.000 2.420 21 F HA 0.291 4.819 4.527 0.001 0.000 0.352 21 F C 0.890 176.668 175.800 -0.036 0.000 1.108 21 F CA -0.372 57.617 58.000 -0.018 0.000 1.162 21 F CB 0.928 39.923 39.000 -0.008 0.000 1.118 21 F HN 0.291 nan 8.300 nan 0.000 0.510 22 K N 1.712 122.132 120.400 0.032 0.000 2.179 22 K HA 0.204 4.524 4.320 0.001 0.000 0.238 22 K C -0.107 176.483 176.600 -0.017 0.000 1.033 22 K CA -0.664 55.618 56.287 -0.008 0.000 0.926 22 K CB 0.601 33.064 32.500 -0.061 0.000 1.151 22 K HN 0.442 nan 8.250 nan 0.000 0.492 23 D N 0.537 120.908 120.400 -0.049 0.000 2.363 23 D HA 0.056 4.696 4.640 0.001 0.000 0.214 23 D C -0.491 175.733 176.300 -0.126 0.000 1.093 23 D CA 0.274 54.222 54.000 -0.086 0.000 0.837 23 D CB 0.141 40.899 40.800 -0.071 0.000 0.948 23 D HN 0.341 nan 8.370 nan 0.000 0.507 24 D N 0.513 120.835 120.400 -0.130 0.000 2.363 24 D HA 0.145 4.786 4.640 0.001 0.000 0.240 24 D C 0.812 176.957 176.300 -0.258 0.000 1.236 24 D CA 0.133 54.014 54.000 -0.198 0.000 0.927 24 D CB 1.324 42.006 40.800 -0.198 0.000 1.150 24 D HN -0.075 nan 8.370 nan 0.000 0.458 25 I N -0.760 119.577 120.570 -0.389 0.000 3.074 25 I HA 0.361 4.532 4.170 0.001 0.000 0.310 25 I C 0.479 176.357 176.117 -0.398 0.000 1.153 25 I CA -0.680 60.435 61.300 -0.309 0.000 0.993 25 I CB 1.595 39.466 38.000 -0.214 0.000 1.237 25 I HN 0.520 nan 8.210 nan 0.000 0.443 33 H N 1.394 120.455 119.070 -0.015 0.000 2.897 33 H HA 0.224 4.781 4.556 0.001 0.000 0.347 33 H C -0.348 174.964 175.328 -0.027 0.000 1.068 33 H CA 1.664 57.698 56.048 -0.024 0.000 1.426 33 H CB 0.964 30.712 29.762 -0.023 0.000 1.410 33 H HN 0.609 nan 8.280 nan 0.000 0.597 34 D N 1.669 122.143 120.400 0.123 0.000 3.522 34 D HA 0.185 4.826 4.640 0.001 0.000 0.363 34 D C -1.778 174.501 176.300 -0.034 0.000 1.509 34 D CA 0.014 54.103 54.000 0.148 0.000 0.907 34 D CB 0.554 41.382 40.800 0.047 0.000 1.485 34 D HN 0.330 nan 8.370 nan 0.000 0.560 35 V N 2.184 122.082 119.914 -0.028 0.000 2.637 35 V HA 0.432 4.553 4.120 0.001 0.000 0.274 35 V C -1.364 174.688 176.094 -0.071 0.000 1.004 35 V CA -0.429 61.833 62.300 -0.063 0.000 0.894 35 V CB 0.578 32.390 31.823 -0.020 0.000 1.046 35 V HN 0.552 nan 8.190 nan 0.000 0.467 36 L N 4.464 125.619 121.223 -0.113 0.000 2.397 36 L HA 0.416 4.757 4.340 0.001 0.000 0.271 36 L C 0.980 177.785 176.870 -0.108 0.000 1.148 36 L CA 0.236 55.006 54.840 -0.116 0.000 0.825 36 L CB 1.451 43.406 42.059 -0.173 0.000 1.117 36 L HN 0.686 nan 8.230 nan 0.000 0.456 37 T N 1.746 116.253 114.554 -0.078 0.000 2.834 37 T HA 0.337 4.688 4.350 0.001 0.000 0.298 37 T C 1.084 175.742 174.700 -0.070 0.000 0.966 37 T CA 0.531 62.594 62.100 -0.062 0.000 1.141 37 T CB 0.365 69.209 68.868 -0.041 0.000 0.905 37 T HN 0.935 nan 8.240 nan 0.000 0.535 38 G N 4.617 113.381 108.800 -0.060 0.000 2.168 38 G HA2 -0.268 3.693 3.960 0.001 0.000 0.263 38 G HA3 -0.268 3.693 3.960 0.001 0.000 0.263 38 G C 1.020 175.871 174.900 -0.081 0.000 0.977 38 G CA 0.724 45.793 45.100 -0.053 0.000 0.659 38 G HN 0.747 nan 8.290 nan 0.000 0.533 39 K N 1.047 121.368 120.400 -0.133 0.000 2.155 39 K HA 0.020 4.341 4.320 0.001 0.000 0.203 39 K C 2.530 179.052 176.600 -0.130 0.000 1.052 39 K CA 1.851 58.004 56.287 -0.223 0.000 0.948 39 K CB -0.847 31.433 32.500 -0.368 0.000 0.728 39 K HN 0.479 nan 8.250 nan 0.000 0.448 40 G N 0.411 109.182 108.800 -0.048 0.000 2.402 40 G HA2 -0.183 3.778 3.960 0.001 0.000 0.216 40 G HA3 -0.183 3.778 3.960 0.001 0.000 0.216 40 G C 1.540 176.455 174.900 0.026 0.000 1.162 40 G CA 0.881 46.019 45.100 0.064 0.000 0.777 40 G HN 0.363 nan 8.290 nan 0.000 0.539 41 S N 0.538 116.236 115.700 -0.004 0.000 2.382 41 S HA -0.014 4.457 4.470 0.001 0.000 0.228 41 S C 2.228 176.789 174.600 -0.066 0.000 1.027 41 S CA 0.681 58.878 58.200 -0.005 0.000 0.991 41 S CB -0.164 63.048 63.200 0.020 0.000 0.823 41 S HN 0.364 nan 8.310 nan 0.000 0.469 42 I N 1.003 121.535 120.570 -0.064 0.000 2.179 42 I HA -0.229 3.942 4.170 0.001 0.000 0.242 42 I C 2.295 178.352 176.117 -0.100 0.000 1.088 42 I CA 0.967 62.231 61.300 -0.060 0.000 1.357 42 I CB -0.359 37.631 38.000 -0.016 0.000 1.051 42 I HN 0.360 nan 8.210 nan 0.000 0.409 43 C N 0.480 119.728 119.300 -0.088 0.000 2.440 43 C HA -0.072 4.389 4.460 0.001 0.000 0.278 43 C C 3.145 177.843 174.990 -0.486 0.000 1.295 43 C CA 0.724 59.681 59.018 -0.101 0.000 1.738 43 C CB -1.182 26.642 27.740 0.139 0.000 1.987 43 C HN 0.597 nan 8.230 nan 0.000 0.492 44 A N 0.448 122.758 122.820 -0.851 0.000 1.883 44 A HA -0.269 4.052 4.320 0.001 0.000 0.217 44 A C 2.134 179.235 177.584 -0.806 0.000 1.186 44 A CA 2.098 53.380 52.037 -1.258 0.000 0.624 44 A CB -0.720 17.836 19.000 -0.739 0.000 0.822 44 A HN 0.713 nan 8.150 nan 0.000 0.444 45 E N -0.671 119.105 120.200 -0.706 0.000 2.072 45 E HA -0.173 4.178 4.350 0.001 0.000 0.191 45 E C 2.107 178.434 176.600 -0.455 0.000 0.985 45 E CA 1.729 57.623 56.400 -0.843 0.000 0.801 45 E CB -0.198 29.148 29.700 -0.589 0.000 0.750 45 E HN 0.714 nan 8.360 nan 0.000 0.452 46 T N -1.805 112.588 114.554 -0.267 0.000 2.915 46 T HA -0.080 4.271 4.350 0.001 0.000 0.269 46 T C 1.881 176.521 174.700 -0.100 0.000 1.071 46 T CA 1.652 63.682 62.100 -0.117 0.000 1.132 46 T CB -0.461 68.406 68.868 -0.002 0.000 0.878 46 T HN 0.033 nan 8.240 nan 0.000 0.479 47 T N 1.994 116.456 114.554 -0.153 0.000 2.708 47 T HA 0.105 4.455 4.350 0.001 0.000 0.266 47 T C 2.435 177.082 174.700 -0.089 0.000 1.037 47 T CA 1.410 63.473 62.100 -0.062 0.000 1.146 47 T CB -0.920 67.922 68.868 -0.044 0.000 0.865 47 T HN 0.608 nan 8.240 nan 0.000 0.435 48 A N 0.874 123.569 122.820 -0.209 0.000 1.933 48 A HA -0.019 4.302 4.320 0.001 0.000 0.218 48 A C 2.286 179.798 177.584 -0.121 0.000 1.175 48 A CA 1.148 53.084 52.037 -0.169 0.000 0.628 48 A CB -0.732 18.092 19.000 -0.294 0.000 0.814 48 A HN 0.520 nan 8.150 nan 0.000 0.444 49 I N -0.528 119.951 120.570 -0.152 0.000 2.133 49 I HA -0.121 4.050 4.170 0.001 0.000 0.238 49 I C 0.959 176.996 176.117 -0.134 0.000 1.074 49 I CA 0.127 61.362 61.300 -0.108 0.000 1.342 49 I CB -0.420 37.522 38.000 -0.097 0.000 1.053 49 I HN 0.193 nan 8.210 nan 0.000 0.404 53 Y N 1.621 121.849 120.300 -0.121 0.000 2.165 53 Y HA -0.101 4.450 4.550 0.002 0.000 0.286 53 Y C 1.421 177.257 175.900 -0.106 0.000 1.155 53 Y CA 2.097 60.117 58.100 -0.133 0.000 1.164 53 Y CB -0.145 38.133 38.460 -0.303 0.000 0.978 53 Y HN 0.138 nan 8.280 nan 0.000 0.513 54 L N -0.324 120.810 121.223 -0.150 0.000 2.027 54 L HA -0.184 4.157 4.340 0.001 0.000 0.206 54 L C 2.619 179.396 176.870 -0.155 0.000 1.074 54 L CA 2.065 56.784 54.840 -0.202 0.000 0.745 54 L CB -1.405 40.614 42.059 -0.066 0.000 0.898 54 L HN 0.183 nan 8.230 nan 0.000 0.433 55 S N -0.265 115.388 115.700 -0.078 0.000 2.368 55 S HA -0.187 4.284 4.470 0.001 0.000 0.225 55 S C 1.578 176.142 174.600 -0.060 0.000 1.030 55 S CA 1.270 59.444 58.200 -0.044 0.000 0.999 55 S CB -0.382 62.815 63.200 -0.005 0.000 0.844 55 S HN 0.648 nan 8.310 nan 0.000 0.459 56 E N 1.291 121.445 120.200 -0.077 0.000 2.472 56 E HA -0.063 4.288 4.350 0.001 0.000 0.200 56 E C 1.160 177.699 176.600 -0.102 0.000 1.046 56 E CA 0.651 57.010 56.400 -0.068 0.000 0.871 56 E CB -0.237 29.434 29.700 -0.048 0.000 0.806 56 E HN 0.431 nan 8.360 nan 0.000 0.533 57 K N -0.131 120.177 120.400 -0.154 0.000 2.367 57 K HA 0.163 4.484 4.320 0.001 0.000 0.194 57 K C 1.113 177.655 176.600 -0.096 0.000 1.027 57 K CA 0.429 56.621 56.287 -0.159 0.000 1.075 57 K CB 0.953 33.296 32.500 -0.262 0.000 0.845 57 K HN 0.289 nan 8.250 nan 0.000 0.529 58 G N 1.579 110.338 108.800 -0.069 0.000 2.278 58 G HA2 -0.221 3.740 3.960 0.001 0.000 0.210 58 G HA3 -0.221 3.740 3.960 0.001 0.000 0.210 58 G C 0.203 175.087 174.900 -0.026 0.000 1.000 58 G CA -0.542 44.535 45.100 -0.038 0.000 0.635 58 G HN 0.153 nan 8.290 nan 0.000 0.495 59 I N 2.342 122.887 120.570 -0.042 0.000 2.668 59 I HA 0.139 4.310 4.170 0.001 0.000 0.285 59 I C 0.712 176.831 176.117 0.003 0.000 1.168 59 I CA 0.416 61.703 61.300 -0.021 0.000 1.424 59 I CB 0.624 38.596 38.000 -0.047 0.000 1.377 59 I HN 0.036 nan 8.210 nan 0.000 0.560 60 K N 5.472 125.893 120.400 0.035 0.000 2.312 60 K HA 0.322 4.642 4.320 0.001 0.000 0.287 60 K C 0.052 176.694 176.600 0.069 0.000 1.062 60 K CA -0.320 56.002 56.287 0.059 0.000 0.934 60 K CB 0.933 33.480 32.500 0.078 0.000 1.027 60 K HN 0.705 nan 8.250 nan 0.000 0.478 61 T N -1.517 113.086 114.554 0.081 0.000 2.901 61 T HA 0.172 4.523 4.350 0.001 0.000 0.293 61 T C 0.766 175.590 174.700 0.207 0.000 1.084 61 T CA -0.862 61.304 62.100 0.110 0.000 1.008 61 T CB 1.137 70.066 68.868 0.101 0.000 1.170 61 T HN 0.749 nan 8.240 nan 0.000 0.509 62 H N 1.416 120.525 119.070 0.065 0.000 2.547 62 H HA 0.261 4.818 4.556 0.001 0.000 0.266 62 H C 0.470 175.853 175.328 0.093 0.000 0.988 62 H CA -0.697 55.405 56.048 0.089 0.000 1.147 62 H CB -0.735 29.087 29.762 0.099 0.000 1.365 62 H HN 0.435 nan 8.280 nan 0.000 0.589 63 L N 1.476 122.767 121.223 0.114 0.000 2.462 63 L HA 0.072 4.413 4.340 0.001 0.000 0.272 63 L C 0.571 177.439 176.870 -0.003 0.000 1.166 63 L CA 0.175 55.001 54.840 -0.023 0.000 0.880 63 L CB 0.856 42.931 42.059 0.028 0.000 1.142 63 L HN 0.003 nan 8.230 nan 0.000 0.473 64 V N 3.982 123.866 119.914 -0.050 0.000 2.581 64 V HA 0.226 4.346 4.120 0.001 0.000 0.240 64 V C 0.406 176.456 176.094 -0.074 0.000 1.054 64 V CA 1.144 63.397 62.300 -0.078 0.000 1.076 64 V CB -0.424 31.265 31.823 -0.225 0.000 0.748 64 V HN 0.981 nan 8.190 nan 0.000 0.474 65 E N -1.349 118.814 120.200 -0.062 0.000 2.409 65 E HA 0.265 4.616 4.350 0.001 0.000 0.280 65 E C -1.649 174.981 176.600 0.050 0.000 1.079 65 E CA -0.814 55.577 56.400 -0.015 0.000 0.840 65 E CB 1.136 30.804 29.700 -0.053 0.000 1.309 65 E HN 0.011 nan 8.360 nan 0.000 0.447 66 Y N 2.539 122.798 120.300 -0.069 0.000 2.327 66 Y HA 0.445 4.996 4.550 0.001 0.000 0.336 66 Y C -0.842 175.020 175.900 -0.063 0.000 1.035 66 Y CA -1.395 56.662 58.100 -0.071 0.000 1.165 66 Y CB 0.919 39.335 38.460 -0.073 0.000 1.181 66 Y HN 0.471 nan 8.280 nan 0.000 0.494 67 I N 9.578 129.936 120.570 -0.352 0.000 2.412 67 I HA 0.277 4.447 4.170 0.001 0.000 0.279 67 I C -2.483 173.247 176.117 -0.644 0.000 1.063 67 I CA -2.524 58.529 61.300 -0.413 0.000 1.193 67 I CB 0.514 38.410 38.000 -0.174 0.000 1.370 67 I HN 0.487 nan 8.210 nan 0.000 0.479 68 P HA 0.045 nan 4.420 nan 0.000 0.266 68 P C -1.568 175.567 177.300 -0.275 0.000 1.186 68 P CA -0.391 62.286 63.100 -0.704 0.000 0.767 68 P CB 0.185 31.600 31.700 -0.474 0.000 0.820 69 P HA 0.042 nan 4.420 nan 0.000 0.224 69 P C 0.425 177.794 177.300 0.116 0.000 1.159 69 P CA 1.075 64.168 63.100 -0.012 0.000 0.824 69 P CB 0.587 32.290 31.700 0.005 0.000 0.833 70 R N -1.006 119.543 120.500 0.081 0.000 2.668 70 R HA 0.419 4.760 4.340 0.001 0.000 0.435 70 R C -0.691 175.715 176.300 0.176 0.000 1.059 70 R CA -0.302 55.872 56.100 0.123 0.000 1.073 70 R CB -0.195 30.173 30.300 0.114 0.000 1.401 70 R HN -0.209 nan 8.270 nan 0.000 0.590 71 T N 1.288 115.927 114.554 0.141 0.000 2.863 71 T HA 0.509 4.860 4.350 0.001 0.000 0.285 71 T C -1.379 173.417 174.700 0.160 0.000 1.009 71 T CA -0.502 61.686 62.100 0.148 0.000 0.989 71 T CB 1.970 70.869 68.868 0.051 0.000 1.004 71 T HN 0.012 nan 8.240 nan 0.000 0.455 72 L N 2.823 124.154 121.223 0.179 0.000 2.356 72 L HA 0.499 4.840 4.340 0.001 0.000 0.277 72 L C -0.053 176.841 176.870 0.040 0.000 0.996 72 L CA -0.575 54.340 54.840 0.126 0.000 0.822 72 L CB 1.765 43.914 42.059 0.150 0.000 1.256 72 L HN 0.481 nan 8.230 nan 0.000 0.413 73 K N 3.847 124.239 120.400 -0.014 0.000 2.285 73 K HA 0.597 4.918 4.320 0.001 0.000 0.286 73 K C -0.775 175.776 176.600 -0.082 0.000 1.072 73 K CA -0.396 55.857 56.287 -0.057 0.000 0.913 73 K CB 0.676 33.096 32.500 -0.134 0.000 1.067 73 K HN 0.507 nan 8.250 nan 0.000 0.479 74 V N 2.504 122.394 119.914 -0.041 0.000 3.046 74 V HA 0.582 4.703 4.120 0.001 0.000 0.316 74 V C -0.054 176.135 176.094 0.158 0.000 1.104 74 V CA -1.231 61.026 62.300 -0.070 0.000 1.006 74 V CB 1.367 32.993 31.823 -0.327 0.000 1.058 74 V HN 0.716 nan 8.190 nan 0.000 0.440 75 I N -0.089 120.605 120.570 0.205 0.000 2.396 75 I HA 0.620 4.791 4.170 0.001 0.000 0.292 75 I C -2.220 174.011 176.117 0.191 0.000 0.999 75 I CA -2.137 59.318 61.300 0.259 0.000 1.310 75 I CB 1.375 39.512 38.000 0.229 0.000 1.404 75 I HN 0.476 nan 8.210 nan 0.000 0.496 76 P HA 0.206 nan 4.420 nan 0.000 0.267 76 P C -1.014 176.351 177.300 0.109 0.000 1.200 76 P CA 0.112 63.276 63.100 0.106 0.000 0.772 76 P CB 1.098 32.826 31.700 0.048 0.000 0.855 77 L N 0.968 122.256 121.223 0.110 0.000 2.434 77 L HA 0.487 4.827 4.340 0.001 0.000 0.260 77 L C 0.515 177.412 176.870 0.046 0.000 0.983 77 L CA -0.996 53.899 54.840 0.093 0.000 0.820 77 L CB 2.743 44.877 42.059 0.126 0.000 1.361 77 L HN 0.330 nan 8.230 nan 0.000 0.410 81 P HA 0.254 nan 4.420 nan 0.000 0.231 81 P C -0.976 176.472 177.300 0.246 0.000 1.756 81 P CA 0.346 63.565 63.100 0.198 0.000 0.990 81 P CB 0.207 31.988 31.700 0.135 0.000 1.973 82 L N 0.605 122.006 121.223 0.297 0.000 2.424 82 L HA 0.449 4.790 4.340 0.001 0.000 0.258 82 L C -0.181 176.865 176.870 0.294 0.000 0.995 82 L CA -0.681 54.352 54.840 0.321 0.000 0.821 82 L CB 2.654 44.944 42.059 0.386 0.000 1.383 82 L HN 0.005 nan 8.230 nan 0.000 0.410 83 E N 1.646 122.027 120.200 0.301 0.000 2.185 83 E HA 0.527 4.878 4.350 0.001 0.000 0.261 83 E C -1.434 175.315 176.600 0.249 0.000 0.879 83 E CA -0.578 55.967 56.400 0.242 0.000 0.756 83 E CB 2.338 32.152 29.700 0.189 0.000 1.152 83 E HN 0.246 nan 8.360 nan 0.000 0.416 84 V N 3.826 123.843 119.914 0.172 0.000 2.350 84 V HA 0.272 4.393 4.120 0.001 0.000 0.276 84 V C -0.014 176.129 176.094 0.080 0.000 1.028 84 V CA -0.752 61.541 62.300 -0.013 0.000 0.860 84 V CB 1.305 33.129 31.823 0.001 0.000 0.990 84 V HN 0.386 nan 8.190 nan 0.000 0.453 85 V N 5.717 125.674 119.914 0.071 0.000 2.435 85 V HA 0.509 4.630 4.120 0.001 0.000 0.290 85 V C -0.104 176.036 176.094 0.077 0.000 1.030 85 V CA -0.576 61.776 62.300 0.087 0.000 0.881 85 V CB 2.011 33.951 31.823 0.195 0.000 0.983 85 V HN 0.610 nan 8.190 nan 0.000 0.445 86 V N 5.832 125.786 119.914 0.068 0.000 2.417 86 V HA 0.553 4.674 4.120 0.001 0.000 0.291 86 V C -0.040 176.082 176.094 0.047 0.000 1.024 86 V CA -0.761 61.590 62.300 0.086 0.000 0.861 86 V CB 1.781 33.708 31.823 0.174 0.000 0.985 86 V HN 0.831 nan 8.190 nan 0.000 0.436 87 R N 3.716 124.221 120.500 0.008 0.000 2.445 87 R HA 0.540 4.880 4.340 0.001 0.000 0.308 87 R C -0.315 175.934 176.300 -0.084 0.000 0.961 87 R CA -0.713 55.355 56.100 -0.053 0.000 0.862 87 R CB 1.793 31.994 30.300 -0.164 0.000 1.144 87 R HN 0.486 nan 8.270 nan 0.000 0.447 88 L N 1.312 122.489 121.223 -0.077 0.000 2.609 88 L HA 0.297 4.638 4.340 0.001 0.000 0.230 88 L C -0.113 176.645 176.870 -0.186 0.000 1.064 88 L CA 1.275 56.059 54.840 -0.093 0.000 0.873 88 L CB 0.180 42.219 42.059 -0.034 0.000 1.139 88 L HN 0.442 nan 8.230 nan 0.000 0.490 89 K N -0.202 120.052 120.400 -0.242 0.000 2.477 89 K HA 0.366 4.687 4.320 0.001 0.000 0.255 89 K C -0.686 175.719 176.600 -0.324 0.000 0.952 89 K CA -0.837 55.221 56.287 -0.382 0.000 0.826 89 K CB 2.329 34.380 32.500 -0.749 0.000 1.331 89 K HN -0.200 nan 8.250 nan 0.000 0.437 90 K N 1.477 121.701 120.400 -0.292 0.000 2.412 90 K HA 0.370 4.691 4.320 0.001 0.000 0.284 90 K C -0.547 176.088 176.600 0.058 0.000 1.046 90 K CA -0.046 56.173 56.287 -0.114 0.000 0.999 90 K CB 0.732 33.282 32.500 0.083 0.000 0.941 90 K HN 0.652 nan 8.250 nan 0.000 0.474 91 A N 2.318 125.261 122.820 0.205 0.000 2.601 91 A HA 0.715 5.036 4.320 0.001 0.000 0.291 91 A C 0.147 177.899 177.584 0.279 0.000 1.075 91 A CA -0.189 52.032 52.037 0.306 0.000 0.671 91 A CB 0.955 20.242 19.000 0.479 0.000 1.277 91 A HN 0.768 nan 8.150 nan 0.000 0.417 92 G N 0.770 109.705 108.800 0.224 0.000 2.583 92 G HA2 -0.163 3.797 3.960 0.001 0.000 0.292 92 G HA3 -0.163 3.797 3.960 0.001 0.000 0.292 92 G C 1.535 176.513 174.900 0.130 0.000 1.203 92 G CA 1.779 46.970 45.100 0.152 0.000 0.987 92 G HN 2.428 nan 8.290 nan 0.000 0.554 93 S N -0.272 115.489 115.700 0.102 0.000 2.507 93 S HA 0.089 4.560 4.470 0.001 0.000 0.235 93 S C 2.053 176.690 174.600 0.061 0.000 0.988 93 S CA 1.880 60.110 58.200 0.051 0.000 0.944 93 S CB -0.198 63.023 63.200 0.035 0.000 0.762 93 S HN 1.051 nan 8.310 nan 0.000 0.526 94 F N 2.965 122.949 119.950 0.057 0.000 2.206 94 F HA 0.016 4.544 4.527 0.001 0.000 0.298 94 F C 2.214 178.054 175.800 0.065 0.000 1.090 94 F CA 1.299 59.362 58.000 0.106 0.000 1.323 94 F CB -0.157 38.955 39.000 0.187 0.000 1.028 94 F HN 0.177 nan 8.300 nan 0.000 0.492 95 V N -1.288 118.741 119.914 0.193 0.000 2.591 95 V HA -0.094 4.027 4.120 0.001 0.000 0.249 95 V C 2.149 178.217 176.094 -0.043 0.000 1.053 95 V CA 1.422 63.781 62.300 0.099 0.000 1.068 95 V CB -0.974 30.944 31.823 0.159 0.000 0.689 95 V HN 0.237 nan 8.190 nan 0.000 0.462 96 R N 0.256 120.718 120.500 -0.063 0.000 2.235 96 R HA 0.087 4.428 4.340 0.001 0.000 0.213 96 R C 2.393 178.564 176.300 -0.216 0.000 1.059 96 R CA 1.096 57.135 56.100 -0.101 0.000 0.997 96 R CB -0.179 30.081 30.300 -0.067 0.000 0.884 96 R HN 0.533 nan 8.270 nan 0.000 0.462 97 R N -1.139 119.108 120.500 -0.421 0.000 2.167 97 R HA 0.067 4.408 4.340 0.001 0.000 0.201 97 R C 0.595 176.432 176.300 -0.773 0.000 1.024 97 R CA 0.729 56.399 56.100 -0.716 0.000 1.053 97 R CB 0.412 29.991 30.300 -1.202 0.000 0.987 97 R HN 0.196 nan 8.270 nan 0.000 0.493 98 Y N -0.526 119.590 120.300 -0.307 0.000 2.527 98 Y HA 0.395 4.946 4.550 0.001 0.000 0.247 98 Y C 0.991 176.785 175.900 -0.177 0.000 1.138 98 Y CA -0.111 57.810 58.100 -0.299 0.000 1.228 98 Y CB 0.658 38.785 38.460 -0.555 0.000 1.252 98 Y HN 0.193 nan 8.280 nan 0.000 0.531 99 G N 0.416 109.193 108.800 -0.038 0.000 2.645 99 G HA2 0.272 4.232 3.960 0.001 0.000 0.239 99 G HA3 0.272 4.232 3.960 0.001 0.000 0.239 99 G C 0.227 175.179 174.900 0.087 0.000 1.331 99 G CA -0.065 45.050 45.100 0.024 0.000 0.890 99 G HN 1.306 nan 8.290 nan 0.000 0.572 100 G N -2.363 106.492 108.800 0.091 0.000 2.498 100 G HA2 0.530 4.491 3.960 0.001 0.000 0.651 100 G HA3 0.530 4.491 3.960 0.001 0.000 0.651 100 G C -0.021 174.940 174.900 0.102 0.000 1.284 100 G CA 0.823 45.994 45.100 0.119 0.000 0.950 100 G HN 2.673 nan 8.290 nan 0.000 0.511 101 A N -0.098 122.775 122.820 0.087 0.000 2.260 101 A HA 0.684 5.005 4.320 0.001 0.000 0.312 101 A C 0.431 178.055 177.584 0.065 0.000 1.321 101 A CA 0.510 52.587 52.037 0.066 0.000 0.928 101 A CB 0.542 19.565 19.000 0.038 0.000 1.158 101 A HN 1.019 nan 8.150 nan 0.000 0.542 102 E N 2.098 122.360 120.200 0.104 0.000 2.498 102 E HA 0.285 4.636 4.350 0.001 0.000 0.252 102 E C 1.253 177.893 176.600 0.067 0.000 1.025 102 E CA 1.247 57.730 56.400 0.139 0.000 0.938 102 E CB -0.008 29.825 29.700 0.221 0.000 0.947 102 E HN 1.272 nan 8.360 nan 0.000 0.478 103 G N 3.852 112.518 108.800 -0.223 0.000 2.253 103 G HA2 -0.274 3.687 3.960 0.001 0.000 0.209 103 G HA3 -0.274 3.687 3.960 0.001 0.000 0.209 103 G C 0.185 174.791 174.900 -0.489 0.000 0.997 103 G CA 0.064 44.760 45.100 -0.674 0.000 0.640 103 G HN 0.623 nan 8.290 nan 0.000 0.496 104 E N 1.414 121.466 120.200 -0.247 0.000 2.392 104 E HA 0.326 4.677 4.350 0.001 0.000 0.264 104 E C -0.288 176.173 176.600 -0.232 0.000 1.024 104 E CA -0.380 55.917 56.400 -0.172 0.000 0.903 104 E CB 0.350 30.012 29.700 -0.064 0.000 0.963 104 E HN 0.299 nan 8.360 nan 0.000 0.432 105 D N 2.927 123.213 120.400 -0.190 0.000 2.357 105 D HA 0.181 4.822 4.640 0.001 0.000 0.242 105 D C 0.125 176.341 176.300 -0.141 0.000 1.153 105 D CA 0.058 53.947 54.000 -0.185 0.000 0.918 105 D CB 0.647 41.368 40.800 -0.131 0.000 1.181 105 D HN 0.327 nan 8.370 nan 0.000 0.435 106 L N 1.545 122.681 121.223 -0.145 0.000 2.358 106 L HA 0.265 4.606 4.340 0.001 0.000 0.268 106 L C -0.926 175.899 176.870 -0.075 0.000 1.032 106 L CA -1.567 53.201 54.840 -0.119 0.000 0.805 106 L CB 1.490 43.450 42.059 -0.166 0.000 1.253 106 L HN 0.261 nan 8.230 nan 0.000 0.452 107 P HA -0.041 nan 4.420 nan 0.000 0.220 107 P C -0.083 177.198 177.300 -0.030 0.000 1.152 107 P CA 0.966 64.046 63.100 -0.032 0.000 0.812 107 P CB 0.382 32.070 31.700 -0.019 0.000 0.792 108 V N -5.749 114.144 119.914 -0.034 0.000 3.206 108 V HA 0.649 4.770 4.120 0.001 0.000 0.305 108 V C -3.283 172.791 176.094 -0.034 0.000 1.257 108 V CA -2.958 59.328 62.300 -0.025 0.000 1.057 108 V CB 1.109 32.925 31.823 -0.012 0.000 1.075 108 V HN -0.326 nan 8.190 nan 0.000 0.443 109 P HA 0.443 nan 4.420 nan 0.000 0.276 109 P C -0.993 176.302 177.300 -0.009 0.000 1.243 109 P CA 0.032 63.125 63.100 -0.013 0.000 0.768 109 P CB 0.645 32.354 31.700 0.016 0.000 0.856 110 L N 5.715 126.922 121.223 -0.027 0.000 2.282 110 L HA 0.402 4.742 4.340 0.001 0.000 0.288 110 L C -0.935 175.953 176.870 0.030 0.000 1.033 110 L CA -0.379 54.460 54.840 -0.003 0.000 0.807 110 L CB 1.298 43.335 42.059 -0.037 0.000 1.209 110 L HN 0.064 nan 8.230 nan 0.000 0.423 111 V N 4.927 124.868 119.914 0.045 0.000 2.398 111 V HA 0.530 4.651 4.120 0.001 0.000 0.286 111 V C -0.210 175.903 176.094 0.032 0.000 1.026 111 V CA -0.654 61.659 62.300 0.021 0.000 0.868 111 V CB 1.307 33.133 31.823 0.004 0.000 0.982 111 V HN 0.777 nan 8.190 nan 0.000 0.443 112 E N 3.388 123.585 120.200 -0.004 0.000 2.266 112 E HA 0.584 4.934 4.350 0.001 0.000 0.268 112 E C -1.653 174.866 176.600 -0.134 0.000 0.879 112 E CA -0.587 55.820 56.400 0.012 0.000 0.762 112 E CB 2.648 32.425 29.700 0.127 0.000 1.199 112 E HN 0.496 nan 8.360 nan 0.000 0.422 113 F N 1.559 121.427 119.950 -0.136 0.000 2.450 113 F HA 0.509 5.037 4.527 0.001 0.000 0.332 113 F C -0.386 175.219 175.800 -0.325 0.000 1.093 113 F CA -0.539 57.420 58.000 -0.069 0.000 1.003 113 F CB 0.934 39.918 39.000 -0.027 0.000 1.151 113 F HN 0.334 nan 8.300 nan 0.000 0.474 114 F N 2.960 123.061 119.950 0.251 0.000 2.557 114 F HA 0.458 4.986 4.527 0.001 0.000 0.316 114 F C -0.201 175.701 175.800 0.170 0.000 1.141 114 F CA -0.856 57.246 58.000 0.170 0.000 0.922 114 F CB 1.427 40.502 39.000 0.126 0.000 1.194 114 F HN 0.178 nan 8.300 nan 0.000 0.443 115 I N 4.271 125.013 120.570 0.287 0.000 2.517 115 I HA 0.064 4.234 4.170 0.001 0.000 0.285 115 I C 0.343 176.590 176.117 0.218 0.000 1.106 115 I CA -0.313 61.117 61.300 0.218 0.000 1.402 115 I CB 0.697 38.782 38.000 0.141 0.000 1.399 115 I HN 0.555 nan 8.210 nan 0.000 0.535 116 K N 5.949 126.468 120.400 0.198 0.000 2.338 116 K HA 0.176 4.497 4.320 0.001 0.000 0.290 116 K C -0.798 175.873 176.600 0.117 0.000 1.069 116 K CA -0.256 56.124 56.287 0.155 0.000 0.941 116 K CB 0.715 33.303 32.500 0.146 0.000 1.023 116 K HN 0.430 nan 8.250 nan 0.000 0.477 117 D N 4.230 124.689 120.400 0.098 0.000 2.445 117 D HA -0.005 4.636 4.640 0.001 0.000 0.236 117 D C 0.087 176.404 176.300 0.030 0.000 1.315 117 D CA -0.508 53.533 54.000 0.068 0.000 0.924 117 D CB 0.685 41.532 40.800 0.078 0.000 1.447 117 D HN 0.691 nan 8.370 nan 0.000 0.532 118 D N 1.961 122.354 120.400 -0.012 0.000 2.190 118 D HA -0.243 4.398 4.640 0.001 0.000 0.200 118 D C 1.326 177.549 176.300 -0.127 0.000 0.992 118 D CA 0.964 54.900 54.000 -0.106 0.000 0.854 118 D CB 0.053 40.801 40.800 -0.086 0.000 0.936 118 D HN 0.683 nan 8.370 nan 0.000 0.462 119 E N 1.187 121.361 120.200 -0.043 0.000 2.000 119 E HA -0.197 4.153 4.350 0.001 0.000 0.199 119 E C 1.501 178.104 176.600 0.004 0.000 1.011 119 E CA 0.805 57.193 56.400 -0.021 0.000 0.836 119 E CB -0.022 29.683 29.700 0.007 0.000 0.778 119 E HN 0.180 nan 8.360 nan 0.000 0.462 120 R N 0.150 120.675 120.500 0.042 0.000 2.391 120 R HA 0.040 4.381 4.340 0.001 0.000 0.225 120 R C 0.148 176.543 176.300 0.159 0.000 1.079 120 R CA 0.055 56.205 56.100 0.084 0.000 1.147 120 R CB -0.503 29.841 30.300 0.073 0.000 1.103 120 R HN 0.334 nan 8.270 nan 0.000 0.499 121 H N 0.369 119.464 119.070 0.042 0.000 1.511 121 H HA -0.172 4.385 4.556 0.001 0.000 0.100 121 H C -0.795 174.575 175.328 0.069 0.000 1.374 121 H CA 0.819 56.893 56.048 0.044 0.000 1.878 121 H CB 0.011 29.795 29.762 0.037 0.000 2.226 121 H HN 0.213 nan 8.280 nan 0.000 0.955 122 D N 3.625 124.222 120.400 0.328 0.000 2.500 122 D HA 0.259 4.900 4.640 0.001 0.000 0.219 122 D C -1.979 174.539 176.300 0.362 0.000 1.137 122 D CA -1.051 53.108 54.000 0.265 0.000 0.946 122 D CB 0.497 41.410 40.800 0.188 0.000 1.022 122 D HN 0.130 nan 8.370 nan 0.000 0.518 126 C N 0.466 119.955 119.300 0.316 0.000 2.505 126 C HA 0.700 5.161 4.460 0.001 0.000 0.358 126 C C 1.949 176.940 174.990 0.002 0.000 1.226 126 C CA 0.096 59.206 59.018 0.154 0.000 1.900 126 C CB 1.583 29.415 27.740 0.153 0.000 2.306 126 C HN 0.897 nan 8.230 nan 0.000 0.512 127 V N 1.736 121.574 119.914 -0.128 0.000 2.324 127 V HA -0.229 3.892 4.120 0.001 0.000 0.250 127 V C 1.904 177.915 176.094 -0.138 0.000 1.060 127 V CA 2.312 64.486 62.300 -0.210 0.000 1.042 127 V CB -0.610 31.104 31.823 -0.181 0.000 0.650 127 V HN 0.840 nan 8.190 nan 0.000 0.450 128 D N -1.106 119.212 120.400 -0.136 0.000 2.158 128 D HA -0.183 4.458 4.640 0.001 0.000 0.197 128 D C 2.080 178.279 176.300 -0.169 0.000 0.995 128 D CA 1.439 55.337 54.000 -0.171 0.000 0.846 128 D CB -0.347 40.312 40.800 -0.235 0.000 0.941 128 D HN 0.560 nan 8.370 nan 0.000 0.456 129 H N 0.309 119.340 119.070 -0.065 0.000 2.321 129 H HA -0.008 4.549 4.556 0.001 0.000 0.300 129 H C 2.525 177.824 175.328 -0.048 0.000 1.087 129 H CA 0.664 56.684 56.048 -0.045 0.000 1.319 129 H CB -0.358 29.381 29.762 -0.039 0.000 1.379 129 H HN 0.187 nan 8.280 nan 0.000 0.501 130 L N 0.666 121.915 121.223 0.043 0.000 2.079 130 L HA -0.178 4.162 4.340 0.001 0.000 0.210 130 L C 2.514 179.381 176.870 -0.005 0.000 1.081 130 L CA 1.268 56.101 54.840 -0.011 0.000 0.752 130 L CB -0.379 41.601 42.059 -0.130 0.000 0.896 130 L HN 0.285 nan 8.230 nan 0.000 0.433 131 E N 0.360 120.542 120.200 -0.031 0.000 2.028 131 E HA -0.173 4.178 4.350 0.001 0.000 0.191 131 E C 2.365 178.961 176.600 -0.007 0.000 0.988 131 E CA 1.162 57.549 56.400 -0.023 0.000 0.799 131 E CB -0.081 29.593 29.700 -0.043 0.000 0.755 131 E HN 0.492 nan 8.360 nan 0.000 0.447 132 I N 1.188 121.753 120.570 -0.009 0.000 2.286 132 I HA -0.262 3.909 4.170 0.001 0.000 0.248 132 I C 2.148 178.279 176.117 0.023 0.000 1.115 132 I CA 1.044 62.346 61.300 0.003 0.000 1.392 132 I CB -0.116 37.882 38.000 -0.003 0.000 1.065 132 I HN 0.092 nan 8.210 nan 0.000 0.418 133 L N 0.519 121.767 121.223 0.042 0.000 2.599 133 L HA 0.129 4.470 4.340 0.001 0.000 0.230 133 L C 1.522 178.415 176.870 0.040 0.000 1.141 133 L CA 0.397 55.266 54.840 0.048 0.000 0.877 133 L CB -0.649 41.449 42.059 0.065 0.000 1.009 133 L HN 0.475 nan 8.230 nan 0.000 0.447 134 G N 0.598 109.417 108.800 0.032 0.000 2.233 134 G HA2 -0.320 3.640 3.960 0.001 0.000 0.270 134 G HA3 -0.320 3.640 3.960 0.001 0.000 0.270 134 G C 0.828 175.757 174.900 0.050 0.000 1.011 134 G CA 0.690 45.809 45.100 0.031 0.000 0.762 134 G HN 0.445 nan 8.290 nan 0.000 0.511 135 I N -0.084 120.529 120.570 0.072 0.000 2.333 135 I HA 0.327 4.498 4.170 0.001 0.000 0.246 135 I C 1.599 177.842 176.117 0.211 0.000 1.106 135 I CA 1.497 62.871 61.300 0.123 0.000 1.411 135 I CB -0.057 38.024 38.000 0.136 0.000 1.082 135 I HN 0.558 nan 8.210 nan 0.000 0.420 136 A N -0.375 122.539 122.820 0.156 0.000 2.609 136 A HA 0.575 4.896 4.320 0.001 0.000 0.291 136 A C -0.230 177.390 177.584 0.059 0.000 1.096 136 A CA -0.389 51.765 52.037 0.194 0.000 0.684 136 A CB 0.785 19.861 19.000 0.126 0.000 1.282 136 A HN 0.115 nan 8.150 nan 0.000 0.412 137 T N -1.080 113.507 114.554 0.055 0.000 2.902 137 T HA 0.362 4.713 4.350 0.001 0.000 0.280 137 T C 0.957 175.631 174.700 -0.043 0.000 0.992 137 T CA -0.367 61.736 62.100 0.005 0.000 1.015 137 T CB 1.108 69.987 68.868 0.019 0.000 1.044 137 T HN 0.551 nan 8.240 nan 0.000 0.520 138 K N 0.582 120.952 120.400 -0.050 0.000 2.152 138 K HA -0.134 4.186 4.320 0.001 0.000 0.206 138 K C 2.012 178.572 176.600 -0.066 0.000 1.048 138 K CA 1.552 57.797 56.287 -0.070 0.000 0.933 138 K CB -0.359 32.108 32.500 -0.054 0.000 0.721 138 K HN 0.807 nan 8.250 nan 0.000 0.447 139 K N 0.610 120.983 120.400 -0.044 0.000 2.031 139 K HA -0.119 4.202 4.320 0.001 0.000 0.205 139 K C 2.034 178.600 176.600 -0.056 0.000 1.049 139 K CA 1.075 57.338 56.287 -0.039 0.000 0.939 139 K CB 0.070 32.559 32.500 -0.019 0.000 0.717 139 K HN 0.166 nan 8.250 nan 0.000 0.438 140 Q N 0.153 119.924 119.800 -0.048 0.000 2.050 140 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 140 Q C 2.218 178.104 176.000 -0.190 0.000 0.980 140 Q CA 1.462 57.215 55.803 -0.083 0.000 0.840 140 Q CB -0.236 28.509 28.738 0.013 0.000 0.898 140 Q HN 0.394 nan 8.270 nan 0.000 0.424 141 A N 1.331 124.036 122.820 -0.191 0.000 1.892 141 A HA -0.269 4.052 4.320 0.001 0.000 0.218 141 A C 1.982 179.492 177.584 -0.124 0.000 1.188 141 A CA 1.853 53.741 52.037 -0.249 0.000 0.631 141 A CB -0.507 18.289 19.000 -0.340 0.000 0.822 141 A HN 0.252 nan 8.150 nan 0.000 0.447 142 E N 0.240 120.379 120.200 -0.101 0.000 2.150 142 E HA -0.033 4.318 4.350 0.001 0.000 0.193 142 E C 0.944 177.500 176.600 -0.075 0.000 0.985 142 E CA 0.781 57.148 56.400 -0.056 0.000 0.814 142 E CB -0.131 29.540 29.700 -0.049 0.000 0.752 142 E HN 0.616 nan 8.360 nan 0.000 0.466 146 E N 1.462 121.624 120.200 -0.064 0.000 2.077 146 E HA -0.132 4.219 4.350 0.001 0.000 0.193 146 E C 1.865 178.432 176.600 -0.054 0.000 0.989 146 E CA 1.389 57.761 56.400 -0.047 0.000 0.800 146 E CB -0.012 29.659 29.700 -0.048 0.000 0.746 146 E HN 0.358 nan 8.360 nan 0.000 0.452 147 A N 1.809 124.568 122.820 -0.102 0.000 1.858 147 A HA -0.112 4.209 4.320 0.001 0.000 0.216 147 A C 2.472 180.042 177.584 -0.023 0.000 1.190 147 A CA 1.713 53.720 52.037 -0.051 0.000 0.617 147 A CB -0.872 18.097 19.000 -0.052 0.000 0.827 147 A HN 0.286 nan 8.150 nan 0.000 0.443 148 A N -0.535 122.282 122.820 -0.005 0.000 1.884 148 A HA -0.132 4.189 4.320 0.001 0.000 0.219 148 A C 2.277 179.881 177.584 0.034 0.000 1.197 148 A CA 2.255 54.289 52.037 -0.006 0.000 0.637 148 A CB -1.196 17.896 19.000 0.153 0.000 0.827 148 A HN 0.474 nan 8.150 nan 0.000 0.450 149 V N 0.052 119.994 119.914 0.046 0.000 2.295 149 V HA -0.266 3.855 4.120 0.001 0.000 0.246 149 V C 2.549 178.668 176.094 0.042 0.000 1.049 149 V CA 2.553 64.889 62.300 0.060 0.000 1.024 149 V CB -0.708 31.138 31.823 0.038 0.000 0.648 149 V HN 0.721 nan 8.190 nan 0.000 0.447 150 K N 0.560 120.965 120.400 0.010 0.000 2.001 150 K HA -0.210 4.111 4.320 0.001 0.000 0.214 150 K C 1.893 178.497 176.600 0.006 0.000 1.050 150 K CA 2.143 58.431 56.287 0.002 0.000 0.934 150 K CB -0.537 31.953 32.500 -0.016 0.000 0.718 150 K HN 0.424 nan 8.250 nan 0.000 0.443 151 I N 0.414 120.966 120.570 -0.031 0.000 2.208 151 I HA -0.314 3.857 4.170 0.001 0.000 0.245 151 I C 2.074 178.248 176.117 0.094 0.000 1.097 151 I CA 1.775 63.054 61.300 -0.035 0.000 1.363 151 I CB -0.540 37.315 38.000 -0.242 0.000 1.051 151 I HN 0.325 nan 8.210 nan 0.000 0.413 152 T N 1.119 115.767 114.554 0.157 0.000 2.684 152 T HA -0.146 4.204 4.350 0.001 0.000 0.267 152 T C 1.830 176.626 174.700 0.160 0.000 1.036 152 T CA 1.204 63.448 62.100 0.240 0.000 1.148 152 T CB -0.195 68.822 68.868 0.249 0.000 0.863 152 T HN 0.065 nan 8.240 nan 0.000 0.436 153 L N 1.115 122.406 121.223 0.113 0.000 2.056 153 L HA 0.149 4.489 4.340 0.001 0.000 0.207 153 L C 2.844 179.783 176.870 0.115 0.000 1.078 153 L CA 1.417 56.315 54.840 0.097 0.000 0.749 153 L CB -1.601 40.497 42.059 0.065 0.000 0.901 153 L HN 0.244 nan 8.230 nan 0.000 0.433 154 A N -0.782 122.104 122.820 0.109 0.000 1.908 154 A HA -0.185 4.135 4.320 0.001 0.000 0.218 154 A C 2.344 180.081 177.584 0.255 0.000 1.181 154 A CA 1.643 53.770 52.037 0.151 0.000 0.627 154 A CB -0.709 18.331 19.000 0.067 0.000 0.818 154 A HN 0.393 nan 8.150 nan 0.000 0.445 155 L N -0.735 120.600 121.223 0.186 0.000 2.109 155 L HA -0.148 4.192 4.340 0.001 0.000 0.207 155 L C 2.629 179.600 176.870 0.168 0.000 1.086 155 L CA 1.674 56.576 54.840 0.104 0.000 0.760 155 L CB -0.392 41.743 42.059 0.127 0.000 0.910 155 L HN 0.533 nan 8.230 nan 0.000 0.437 156 K N 0.942 121.464 120.400 0.204 0.000 2.057 156 K HA -0.218 4.103 4.320 0.001 0.000 0.207 156 K C 1.731 178.439 176.600 0.179 0.000 1.049 156 K CA 1.716 58.132 56.287 0.216 0.000 0.931 156 K CB 0.025 32.615 32.500 0.150 0.000 0.714 156 K HN 0.358 nan 8.250 nan 0.000 0.440 157 E N -0.297 119.992 120.200 0.149 0.000 2.208 157 E HA -0.148 4.203 4.350 0.001 0.000 0.193 157 E C 1.722 178.363 176.600 0.069 0.000 0.988 157 E CA 0.808 57.276 56.400 0.113 0.000 0.828 157 E CB -0.173 29.603 29.700 0.127 0.000 0.763 157 E HN 0.291 nan 8.360 nan 0.000 0.478 158 F N 0.701 120.566 119.950 -0.142 0.000 2.031 158 F HA -0.194 4.334 4.527 0.001 0.000 0.295 158 F C 1.662 177.239 175.800 -0.372 0.000 1.133 158 F CA 1.456 59.196 58.000 -0.433 0.000 1.188 158 F CB -0.213 38.262 39.000 -0.875 0.000 0.974 158 F HN -0.093 nan 8.300 nan 0.000 0.473 159 F N 0.869 120.829 119.950 0.017 0.000 2.365 159 F HA -0.081 4.447 4.527 0.002 0.000 0.300 159 F C 2.429 178.226 175.800 -0.005 0.000 1.090 159 F CA 1.295 59.275 58.000 -0.034 0.000 1.408 159 F CB -1.127 37.898 39.000 0.041 0.000 1.060 159 F HN 0.151 nan 8.300 nan 0.000 0.534 160 E N 0.728 121.009 120.200 0.136 0.000 2.085 160 E HA -0.225 4.126 4.350 0.001 0.000 0.194 160 E C 2.245 178.854 176.600 0.015 0.000 0.994 160 E CA 1.177 57.627 56.400 0.083 0.000 0.801 160 E CB -0.006 29.730 29.700 0.059 0.000 0.743 160 E HN 0.350 nan 8.360 nan 0.000 0.453 161 R N -0.424 120.033 120.500 -0.072 0.000 2.200 161 R HA -0.112 4.229 4.340 0.001 0.000 0.234 161 R C 1.725 177.991 176.300 -0.057 0.000 1.127 161 R CA 1.013 57.051 56.100 -0.103 0.000 0.989 161 R CB -0.088 30.081 30.300 -0.217 0.000 0.869 161 R HN 0.093 nan 8.270 nan 0.000 0.459 162 A N 0.467 123.295 122.820 0.013 0.000 2.423 162 A HA 0.133 4.454 4.320 0.001 0.000 0.246 162 A C -0.119 177.525 177.584 0.101 0.000 1.278 162 A CA -0.345 51.766 52.037 0.123 0.000 0.903 162 A CB -0.032 19.140 19.000 0.286 0.000 0.997 162 A HN 0.400 nan 8.150 nan 0.000 0.510 163 N N -1.808 116.906 118.700 0.024 0.000 2.740 163 N HA -0.171 4.570 4.740 0.001 0.000 0.248 163 N C -0.937 174.442 175.510 -0.219 0.000 1.062 163 N CA 0.910 53.906 53.050 -0.090 0.000 0.704 163 N CB -1.652 36.738 38.487 -0.162 0.000 0.968 163 N HN 0.526 nan 8.380 nan 0.000 0.547 164 F N 0.648 120.614 119.950 0.027 0.000 2.508 164 F HA 0.351 4.879 4.527 0.001 0.000 0.325 164 F C 0.499 176.329 175.800 0.049 0.000 1.090 164 F CA -0.851 57.157 58.000 0.012 0.000 0.945 164 F CB 1.337 40.327 39.000 -0.018 0.000 1.156 164 F HN -0.001 nan 8.300 nan 0.000 0.463 165 E N 2.989 123.332 120.200 0.239 0.000 2.171 165 E HA 0.486 4.837 4.350 0.001 0.000 0.271 165 E C -1.470 175.289 176.600 0.264 0.000 0.916 165 E CA -1.157 55.382 56.400 0.231 0.000 0.774 165 E CB 2.493 32.322 29.700 0.216 0.000 1.128 165 E HN 0.401 nan 8.360 nan 0.000 0.403 166 L N 4.153 125.491 121.223 0.191 0.000 2.315 166 L HA 0.193 4.533 4.340 0.001 0.000 0.283 166 L C -0.318 176.719 176.870 0.278 0.000 1.089 166 L CA -0.042 54.877 54.840 0.132 0.000 0.833 166 L CB -0.071 42.042 42.059 0.090 0.000 1.170 166 L HN 0.751 nan 8.230 nan 0.000 0.442 167 W N 2.426 123.701 121.300 -0.042 0.000 2.444 167 W HA 0.082 4.743 4.660 0.001 0.000 0.308 167 W C 0.356 176.859 176.519 -0.027 0.000 1.183 167 W CA 0.674 58.005 57.345 -0.024 0.000 1.340 167 W CB -0.269 29.183 29.460 -0.012 0.000 1.138 167 W HN 0.719 nan 8.180 nan 0.000 0.510 168 D N -2.880 117.662 120.400 0.236 0.000 2.671 168 D HA 0.464 5.105 4.640 0.001 0.000 0.273 168 D C -1.440 174.906 176.300 0.077 0.000 1.264 168 D CA -0.654 53.416 54.000 0.116 0.000 0.788 168 D CB 1.449 42.313 40.800 0.105 0.000 1.324 168 D HN -0.072 nan 8.370 nan 0.000 0.424 169 I N -1.501 119.061 120.570 -0.013 0.000 2.842 169 I HA 0.444 4.615 4.170 0.001 0.000 0.297 169 I C -2.023 173.905 176.117 -0.315 0.000 1.380 169 I CA -0.701 60.525 61.300 -0.123 0.000 1.018 169 I CB 1.957 39.852 38.000 -0.174 0.000 1.311 169 I HN 0.493 nan 8.210 nan 0.000 0.439 170 K N 5.394 125.588 120.400 -0.342 0.000 2.221 170 K HA 0.503 4.824 4.320 0.001 0.000 0.258 170 K C -2.064 174.283 176.600 -0.423 0.000 0.944 170 K CA -0.328 55.781 56.287 -0.297 0.000 0.823 170 K CB 1.411 33.836 32.500 -0.126 0.000 1.113 170 K HN 0.556 nan 8.250 nan 0.000 0.431 171 Y N 0.844 121.159 120.300 0.024 0.000 2.659 171 Y HA 0.428 4.979 4.550 0.002 0.000 0.333 171 Y C -0.369 175.501 175.900 -0.049 0.000 1.064 171 Y CA -0.856 57.199 58.100 -0.076 0.000 1.141 171 Y CB 1.944 40.309 38.460 -0.158 0.000 1.316 171 Y HN 0.523 nan 8.280 nan 0.000 0.509 172 E N 0.729 120.924 120.200 -0.009 0.000 2.304 172 E HA 0.447 4.798 4.350 0.001 0.000 0.277 172 E C -1.871 174.653 176.600 -0.126 0.000 0.898 172 E CA -0.505 55.933 56.400 0.062 0.000 0.764 172 E CB 1.922 31.665 29.700 0.071 0.000 1.216 172 E HN 0.336 nan 8.360 nan 0.000 0.419 173 F N 0.468 120.496 119.950 0.130 0.000 2.575 173 F HA 0.837 5.365 4.527 0.001 0.000 0.330 173 F C 0.897 176.898 175.800 0.335 0.000 1.056 173 F CA -0.442 57.636 58.000 0.131 0.000 0.964 173 F CB 2.183 41.198 39.000 0.025 0.000 1.258 173 F HN 0.485 nan 8.300 nan 0.000 0.484 174 G N 0.414 109.531 108.800 0.529 0.000 2.687 174 G HA2 0.634 4.595 3.960 0.001 0.000 0.291 174 G HA3 0.634 4.595 3.960 0.001 0.000 0.291 174 G C -2.477 172.647 174.900 0.374 0.000 1.420 174 G CA -0.731 44.634 45.100 0.441 0.000 0.796 174 G HN 0.309 nan 8.290 nan 0.000 0.485 175 L N 1.774 123.110 121.223 0.187 0.000 2.313 175 L HA 0.415 4.756 4.340 0.001 0.000 0.283 175 L C 0.150 177.074 176.870 0.089 0.000 1.013 175 L CA -0.927 53.998 54.840 0.142 0.000 0.816 175 L CB 1.140 43.231 42.059 0.053 0.000 1.236 175 L HN 0.826 nan 8.230 nan 0.000 0.419 176 D N 2.188 122.646 120.400 0.096 0.000 2.425 176 D HA 0.113 4.754 4.640 0.001 0.000 0.274 176 D C 0.618 176.943 176.300 0.042 0.000 1.242 176 D CA -0.200 53.844 54.000 0.073 0.000 1.060 176 D CB 0.563 41.413 40.800 0.083 0.000 1.112 176 D HN 0.385 nan 8.370 nan 0.000 0.561 177 K N -1.166 119.251 120.400 0.028 0.000 2.442 177 K HA -0.048 4.272 4.320 0.001 0.000 0.198 177 K C 0.179 176.787 176.600 0.013 0.000 1.042 177 K CA 1.153 57.446 56.287 0.010 0.000 0.958 177 K CB -0.135 32.362 32.500 -0.004 0.000 0.766 177 K HN 0.357 nan 8.250 nan 0.000 0.474 178 D N -0.895 119.521 120.400 0.025 0.000 2.395 178 D HA 0.111 4.752 4.640 0.001 0.000 0.213 178 D C 0.550 176.869 176.300 0.033 0.000 1.110 178 D CA 0.301 54.316 54.000 0.025 0.000 0.835 178 D CB 1.106 41.922 40.800 0.027 0.000 0.965 178 D HN 0.251 nan 8.370 nan 0.000 0.505 179 G N 0.810 109.635 108.800 0.041 0.000 2.143 179 G HA2 -0.280 3.681 3.960 0.001 0.000 0.249 179 G HA3 -0.280 3.681 3.960 0.001 0.000 0.249 179 G C 0.081 175.029 174.900 0.080 0.000 0.981 179 G CA -0.453 44.679 45.100 0.054 0.000 0.665 179 G HN 0.246 nan 8.290 nan 0.000 0.528 180 N N -0.033 118.715 118.700 0.081 0.000 2.525 180 N HA 0.347 5.088 4.740 0.001 0.000 0.271 180 N C 0.506 176.098 175.510 0.137 0.000 1.194 180 N CA -0.099 53.005 53.050 0.091 0.000 0.964 180 N CB 1.690 40.223 38.487 0.077 0.000 1.126 180 N HN 0.053 nan 8.380 nan 0.000 0.452 181 V N 2.611 122.605 119.914 0.133 0.000 2.508 181 V HA 0.165 4.285 4.120 0.001 0.000 0.281 181 V C 0.333 176.563 176.094 0.226 0.000 1.041 181 V CA -0.145 62.265 62.300 0.184 0.000 1.016 181 V CB 1.048 32.888 31.823 0.028 0.000 0.984 181 V HN 0.278 nan 8.190 nan 0.000 0.478 182 V N 5.877 125.973 119.914 0.304 0.000 2.789 182 V HA 0.401 4.521 4.120 0.001 0.000 0.311 182 V C -0.349 175.854 176.094 0.182 0.000 1.073 182 V CA -0.897 61.542 62.300 0.233 0.000 0.921 182 V CB 2.025 33.946 31.823 0.162 0.000 1.009 182 V HN 0.699 nan 8.190 nan 0.000 0.426 183 L N 3.991 125.205 121.223 -0.015 0.000 2.418 183 L HA 0.657 4.998 4.340 0.001 0.000 0.274 183 L C 0.711 177.347 176.870 -0.390 0.000 1.135 183 L CA 1.141 55.742 54.840 -0.398 0.000 0.870 183 L CB 0.408 42.250 42.059 -0.361 0.000 1.154 183 L HN 0.817 nan 8.230 nan 0.000 0.462 184 G N 2.650 111.157 108.800 -0.489 0.000 2.940 184 G HA2 0.368 4.329 3.960 0.001 0.000 0.164 184 G HA3 0.368 4.329 3.960 0.001 0.000 0.164 184 G C -0.260 174.342 174.900 -0.496 0.000 1.326 184 G CA 0.257 44.846 45.100 -0.852 0.000 1.020 184 G HN 0.766 nan 8.290 nan 0.000 0.586 185 D N -0.938 119.328 120.400 -0.223 0.000 3.417 185 D HA -0.200 4.440 4.640 0.001 0.000 0.163 185 D C 0.692 177.085 176.300 0.156 0.000 1.070 185 D CA 2.317 56.325 54.000 0.013 0.000 1.047 185 D CB -0.548 40.248 40.800 -0.006 0.000 0.514 185 D HN 0.763 nan 8.370 nan 0.000 0.532 186 E N -0.694 119.591 120.200 0.141 0.000 2.433 186 E HA 0.695 5.046 4.350 0.001 0.000 0.264 186 E C -0.712 176.000 176.600 0.187 0.000 0.960 186 E CA -0.903 55.646 56.400 0.248 0.000 0.866 186 E CB 1.215 31.126 29.700 0.352 0.000 1.615 186 E HN 0.430 nan 8.360 nan 0.000 0.442 187 I N 1.837 122.528 120.570 0.201 0.000 2.605 187 I HA 0.278 4.449 4.170 0.001 0.000 0.276 187 I C -1.009 175.229 176.117 0.202 0.000 1.161 187 I CA -0.289 61.153 61.300 0.236 0.000 1.064 187 I CB 1.385 39.550 38.000 0.275 0.000 1.238 187 I HN 0.745 nan 8.210 nan 0.000 0.487 188 S N 3.724 119.375 115.700 -0.082 0.000 2.752 188 S HA 0.597 5.067 4.470 0.001 0.000 0.284 188 S C -2.632 171.254 174.600 -1.190 0.000 1.189 188 S CA -1.251 56.716 58.200 -0.387 0.000 0.835 188 S CB 2.080 65.225 63.200 -0.091 0.000 1.192 188 S HN 0.079 nan 8.310 nan 0.000 0.506 189 P HA -0.039 nan 4.420 nan 0.000 0.220 189 P C 0.248 177.117 177.300 -0.718 0.000 1.144 189 P CA 1.310 63.718 63.100 -1.152 0.000 0.800 189 P CB -0.140 30.812 31.700 -1.248 0.000 0.772 190 D N -2.022 118.142 120.400 -0.394 0.000 2.269 190 D HA -0.067 4.574 4.640 0.001 0.000 0.208 190 D C 1.576 177.744 176.300 -0.220 0.000 0.963 190 D CA 1.443 55.331 54.000 -0.186 0.000 0.864 190 D CB -0.469 40.307 40.800 -0.040 0.000 0.936 190 D HN 0.276 nan 8.370 nan 0.000 0.505 191 T N -2.596 111.772 114.554 -0.309 0.000 3.040 191 T HA 0.259 4.610 4.350 0.001 0.000 0.266 191 T C 0.189 174.835 174.700 -0.091 0.000 1.005 191 T CA -0.613 61.381 62.100 -0.176 0.000 0.906 191 T CB -0.166 68.645 68.868 -0.095 0.000 1.082 191 T HN 0.046 nan 8.240 nan 0.000 0.531 192 F N -0.331 119.529 119.950 -0.149 0.000 2.645 192 F HA 0.783 5.310 4.527 0.001 0.000 0.310 192 F C -1.231 174.453 175.800 -0.193 0.000 1.102 192 F CA -2.045 55.860 58.000 -0.158 0.000 0.952 192 F CB 1.307 40.221 39.000 -0.144 0.000 1.326 192 F HN -0.272 nan 8.300 nan 0.000 0.456 193 R N 2.117 122.738 120.500 0.202 0.000 2.288 193 R HA 0.692 5.033 4.340 0.001 0.000 0.326 193 R C -1.758 174.513 176.300 -0.048 0.000 0.959 193 R CA -0.823 55.273 56.100 -0.007 0.000 0.834 193 R CB 1.835 32.106 30.300 -0.048 0.000 1.157 193 R HN 0.748 nan 8.270 nan 0.000 0.470 194 L N 2.703 123.842 121.223 -0.140 0.000 2.362 194 L HA 0.558 4.899 4.340 0.001 0.000 0.275 194 L C -0.805 175.930 176.870 -0.225 0.000 0.998 194 L CA -0.429 54.274 54.840 -0.227 0.000 0.820 194 L CB 1.531 43.344 42.059 -0.411 0.000 1.270 194 L HN 0.546 nan 8.230 nan 0.000 0.415 195 R N 2.679 123.119 120.500 -0.100 0.000 2.795 195 R HA 0.504 4.844 4.340 0.001 0.000 0.275 195 R C -0.987 175.399 176.300 0.142 0.000 0.981 195 R CA -1.038 55.039 56.100 -0.039 0.000 0.917 195 R CB 1.586 31.733 30.300 -0.255 0.000 1.202 195 R HN 0.521 nan 8.270 nan 0.000 0.469 196 K N 1.841 122.235 120.400 -0.010 0.000 2.489 196 K HA 0.079 4.399 4.320 0.001 0.000 0.278 196 K C -0.529 175.957 176.600 -0.190 0.000 1.000 196 K CA 0.571 56.660 56.287 -0.329 0.000 1.012 196 K CB 0.552 32.855 32.500 -0.327 0.000 0.903 196 K HN 0.583 nan 8.250 nan 0.000 0.485 197 K N 2.963 123.207 120.400 -0.260 0.000 2.405 197 K HA 0.296 4.617 4.320 0.001 0.000 0.273 197 K C 0.832 177.379 176.600 -0.087 0.000 1.116 197 K CA 0.615 56.830 56.287 -0.121 0.000 1.155 197 K CB -1.509 30.906 32.500 -0.141 0.000 0.858 197 K HN 1.049 nan 8.250 nan 0.000 0.477 202 D N 1.534 122.098 120.400 0.274 0.000 2.303 202 D HA -0.235 4.406 4.640 0.001 0.000 0.190 202 D C 1.872 178.296 176.300 0.206 0.000 1.011 202 D CA 2.344 56.469 54.000 0.208 0.000 0.860 202 D CB 0.370 41.257 40.800 0.146 0.000 0.961 202 D HN 0.420 nan 8.370 nan 0.000 0.453 203 K N 0.403 120.893 120.400 0.150 0.000 2.015 203 K HA -0.182 4.139 4.320 0.001 0.000 0.216 203 K C 1.865 178.560 176.600 0.159 0.000 1.052 203 K CA 1.606 57.961 56.287 0.114 0.000 0.937 203 K CB -0.817 31.725 32.500 0.070 0.000 0.719 203 K HN 0.305 nan 8.250 nan 0.000 0.446 204 D N 0.837 121.342 120.400 0.175 0.000 2.087 204 D HA -0.125 4.516 4.640 0.001 0.000 0.192 204 D C 2.193 178.561 176.300 0.113 0.000 0.993 204 D CA 1.000 55.085 54.000 0.141 0.000 0.828 204 D CB -0.540 40.357 40.800 0.162 0.000 0.968 204 D HN -0.089 nan 8.370 nan 0.000 0.448 205 V N 0.273 120.250 119.914 0.105 0.000 2.278 205 V HA -0.308 3.813 4.120 0.001 0.000 0.251 205 V C 2.182 178.302 176.094 0.044 0.000 1.062 205 V CA 1.626 63.952 62.300 0.044 0.000 1.038 205 V CB -0.704 31.128 31.823 0.015 0.000 0.646 205 V HN 0.243 nan 8.190 nan 0.000 0.447 206 Y N 0.080 120.380 120.300 -0.001 0.000 2.256 206 Y HA -0.239 4.311 4.550 0.001 0.000 0.288 206 Y C 2.749 178.651 175.900 0.003 0.000 1.155 206 Y CA 2.134 60.232 58.100 -0.003 0.000 1.203 206 Y CB -0.154 38.310 38.460 0.007 0.000 0.980 206 Y HN 0.096 nan 8.280 nan 0.000 0.530 207 R N 0.567 121.164 120.500 0.162 0.000 2.061 207 R HA -0.204 4.137 4.340 0.001 0.000 0.230 207 R C 2.320 178.649 176.300 0.049 0.000 1.140 207 R CA 2.116 58.276 56.100 0.100 0.000 0.940 207 R CB -0.140 30.211 30.300 0.085 0.000 0.839 207 R HN 0.329 nan 8.270 nan 0.000 0.429 208 R N 0.333 120.850 120.500 0.029 0.000 2.096 208 R HA -0.079 4.262 4.340 0.001 0.000 0.235 208 R C 1.721 178.012 176.300 -0.015 0.000 1.127 208 R CA 1.788 57.892 56.100 0.007 0.000 0.968 208 R CB -0.584 29.718 30.300 0.003 0.000 0.861 208 R HN 0.241 nan 8.270 nan 0.000 0.440 209 D N 0.599 120.969 120.400 -0.050 0.000 2.144 209 D HA -0.090 4.551 4.640 0.001 0.000 0.199 209 D C 1.562 177.825 176.300 -0.061 0.000 0.984 209 D CA 0.968 54.913 54.000 -0.091 0.000 0.834 209 D CB -0.038 40.635 40.800 -0.211 0.000 0.955 209 D HN 0.091 nan 8.370 nan 0.000 0.465 210 L N -0.000 121.205 121.223 -0.030 0.000 2.270 210 L HA 0.164 4.505 4.340 0.001 0.000 0.210 210 L C 2.336 179.212 176.870 0.010 0.000 1.104 210 L CA 0.955 55.798 54.840 0.005 0.000 0.804 210 L CB -0.929 41.164 42.059 0.056 0.000 0.937 210 L HN 0.030 nan 8.230 nan 0.000 0.450 211 G N -0.224 108.583 108.800 0.011 0.000 2.484 211 G HA2 -0.147 3.813 3.960 0.001 0.000 0.215 211 G HA3 -0.147 3.813 3.960 0.001 0.000 0.215 211 G C 0.130 175.032 174.900 0.004 0.000 1.219 211 G CA 0.995 46.102 45.100 0.011 0.000 0.791 211 G HN 0.456 nan 8.290 nan 0.000 0.550 212 D N -1.100 119.300 120.400 -0.000 0.000 2.470 212 D HA 0.239 4.879 4.640 0.001 0.000 0.233 212 D C -2.572 173.730 176.300 0.003 0.000 1.372 212 D CA -1.449 52.550 54.000 -0.002 0.000 0.994 212 D CB 1.625 42.424 40.800 -0.001 0.000 1.377 212 D HN 0.005 nan 8.370 nan 0.000 0.586 213 P HA -0.130 nan 4.420 nan 0.000 0.216 213 P C 1.707 179.079 177.300 0.120 0.000 1.150 213 P CA 0.372 63.495 63.100 0.039 0.000 0.843 213 P CB 0.285 31.997 31.700 0.019 0.000 0.787 214 L N -0.181 121.067 121.223 0.042 0.000 2.349 214 L HA -0.137 4.204 4.340 0.001 0.000 0.220 214 L C 2.130 179.074 176.870 0.124 0.000 1.130 214 L CA 1.779 56.646 54.840 0.046 0.000 0.791 214 L CB -0.888 41.141 42.059 -0.049 0.000 0.918 214 L HN -0.174 nan 8.230 nan 0.000 0.444 215 K N 0.298 120.743 120.400 0.075 0.000 2.057 215 K HA -0.251 4.070 4.320 0.001 0.000 0.207 215 K C 2.180 178.796 176.600 0.026 0.000 1.049 215 K CA 1.913 58.224 56.287 0.041 0.000 0.931 215 K CB -0.126 32.382 32.500 0.014 0.000 0.714 215 K HN 0.569 nan 8.250 nan 0.000 0.440 216 K N -0.782 119.616 120.400 -0.002 0.000 2.097 216 K HA -0.198 4.123 4.320 0.001 0.000 0.206 216 K C 1.753 178.253 176.600 -0.167 0.000 1.049 216 K CA 1.632 57.841 56.287 -0.130 0.000 0.933 216 K CB -0.503 31.843 32.500 -0.256 0.000 0.717 216 K HN 0.139 nan 8.250 nan 0.000 0.442 217 Y N 1.607 121.840 120.300 -0.112 0.000 2.145 217 Y HA -0.057 4.494 4.550 0.001 0.000 0.286 217 Y C 2.606 178.455 175.900 -0.084 0.000 1.145 217 Y CA 1.410 59.444 58.100 -0.111 0.000 1.148 217 Y CB -0.243 38.154 38.460 -0.105 0.000 0.981 217 Y HN -0.005 nan 8.280 nan 0.000 0.507 218 R N 0.252 120.815 120.500 0.104 0.000 2.083 218 R HA -0.189 4.152 4.340 0.001 0.000 0.237 218 R C 2.077 178.379 176.300 0.003 0.000 1.137 218 R CA 1.832 57.956 56.100 0.040 0.000 0.951 218 R CB -0.410 29.907 30.300 0.029 0.000 0.851 218 R HN 0.496 nan 8.270 nan 0.000 0.434 219 E N 0.147 120.334 120.200 -0.022 0.000 2.051 219 E HA -0.163 4.188 4.350 0.001 0.000 0.192 219 E C 2.109 178.645 176.600 -0.107 0.000 0.991 219 E CA 1.404 57.772 56.400 -0.054 0.000 0.799 219 E CB -0.030 29.634 29.700 -0.060 0.000 0.748 219 E HN 0.089 nan 8.360 nan 0.000 0.449 220 V N 1.497 121.331 119.914 -0.133 0.000 2.255 220 V HA -0.270 3.851 4.120 0.001 0.000 0.247 220 V C 2.338 178.424 176.094 -0.013 0.000 1.051 220 V CA 1.593 63.821 62.300 -0.119 0.000 1.018 220 V CB -0.498 31.269 31.823 -0.093 0.000 0.641 220 V HN 0.239 nan 8.190 nan 0.000 0.445 221 L N 0.664 121.887 121.223 -0.001 0.000 1.971 221 L HA -0.234 4.107 4.340 0.001 0.000 0.215 221 L C 2.490 179.365 176.870 0.009 0.000 1.072 221 L CA 2.173 57.019 54.840 0.010 0.000 0.758 221 L CB -0.999 41.059 42.059 -0.001 0.000 0.889 221 L HN 0.448 nan 8.230 nan 0.000 0.433 222 E N -0.430 119.769 120.200 -0.002 0.000 2.097 222 E HA -0.300 4.050 4.350 0.001 0.000 0.196 222 E C 2.284 178.886 176.600 0.003 0.000 1.000 222 E CA 1.654 58.055 56.400 0.002 0.000 0.804 222 E CB -0.526 29.175 29.700 0.002 0.000 0.740 222 E HN 0.628 nan 8.360 nan 0.000 0.454 223 L N 0.733 121.949 121.223 -0.011 0.000 1.989 223 L HA -0.221 4.120 4.340 0.001 0.000 0.211 223 L C 2.347 179.234 176.870 0.029 0.000 1.071 223 L CA 1.550 56.382 54.840 -0.014 0.000 0.749 223 L CB -0.247 41.745 42.059 -0.112 0.000 0.890 223 L HN 0.253 nan 8.230 nan 0.000 0.431 224 C N -0.105 119.254 119.300 0.098 0.000 2.425 224 C HA -0.116 4.345 4.460 0.001 0.000 0.277 224 C C 2.789 177.837 174.990 0.097 0.000 1.280 224 C CA 0.782 59.904 59.018 0.173 0.000 1.744 224 C CB -1.179 26.660 27.740 0.166 0.000 1.989 224 C HN 0.510 nan 8.230 nan 0.000 0.491 225 R N 0.406 120.932 120.500 0.043 0.000 2.073 225 R HA -0.142 4.199 4.340 0.001 0.000 0.234 225 R C 2.549 178.858 176.300 0.014 0.000 1.134 225 R CA 1.693 57.807 56.100 0.024 0.000 0.952 225 R CB -0.600 29.707 30.300 0.012 0.000 0.850 225 R HN 0.493 nan 8.270 nan 0.000 0.433 226 S N 0.909 116.609 115.700 -0.001 0.000 2.351 226 S HA -0.107 4.364 4.470 0.001 0.000 0.220 226 S C 1.936 176.504 174.600 -0.053 0.000 1.035 226 S CA 1.237 59.425 58.200 -0.020 0.000 1.031 226 S CB -0.196 62.992 63.200 -0.020 0.000 0.928 226 S HN 0.207 nan 8.310 nan 0.000 0.433 227 L N 1.457 122.613 121.223 -0.112 0.000 2.191 227 L HA -0.077 4.264 4.340 0.001 0.000 0.212 227 L C 2.411 179.219 176.870 -0.104 0.000 1.103 227 L CA 1.259 55.956 54.840 -0.239 0.000 0.769 227 L CB -0.667 40.994 42.059 -0.663 0.000 0.908 227 L HN 0.352 nan 8.230 nan 0.000 0.438 228 N N -0.290 118.419 118.700 0.015 0.000 2.244 228 N HA -0.130 4.610 4.740 0.001 0.000 0.183 228 N C 1.775 177.310 175.510 0.041 0.000 1.016 228 N CA 1.184 54.279 53.050 0.074 0.000 0.866 228 N CB 0.092 38.627 38.487 0.080 0.000 0.980 228 N HN 0.078 nan 8.380 nan 0.000 0.430 229 S N -0.400 115.309 115.700 0.015 0.000 2.527 229 S HA -0.030 4.440 4.470 0.001 0.000 0.222 229 S C 0.626 175.229 174.600 0.006 0.000 0.985 229 S CA 0.002 58.210 58.200 0.013 0.000 0.921 229 S CB -0.099 63.106 63.200 0.007 0.000 0.772 229 S HN 0.597 nan 8.310 nan 0.000 0.529 230 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 230 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 230 Q CA 0.000 55.797 55.803 -0.010 0.000 1.022 230 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481