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 1bid_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.410 176.300 0.184 0.000 1.140 1 M CA 0.000 55.393 55.300 0.154 0.000 0.988 1 M CB 0.000 32.688 32.600 0.148 0.000 1.302 2 K N 2.455 122.937 120.400 0.137 0.000 2.034 2 K HA -0.245 4.072 4.320 -0.005 0.000 0.214 2 K C 0.734 177.384 176.600 0.083 0.000 1.051 2 K CA 2.804 59.147 56.287 0.093 0.000 0.931 2 K CB 0.105 32.645 32.500 0.067 0.000 0.715 2 K HN 0.868 nan 8.250 nan 0.000 0.446 3 Q N -0.762 119.093 119.800 0.093 0.000 2.119 3 Q HA -0.148 4.189 4.340 -0.005 0.000 0.201 3 Q C 1.941 178.004 176.000 0.105 0.000 0.972 3 Q CA 1.761 57.586 55.803 0.038 0.000 0.847 3 Q CB -0.471 28.177 28.738 -0.149 0.000 0.903 3 Q HN 0.483 nan 8.270 nan 0.000 0.433 4 Y N 0.678 121.007 120.300 0.048 0.000 2.163 4 Y HA -0.124 4.423 4.550 -0.007 0.000 0.288 4 Y C 1.577 177.449 175.900 -0.047 0.000 1.136 4 Y CA 1.277 59.370 58.100 -0.013 0.000 1.147 4 Y CB -0.076 38.371 38.460 -0.022 0.000 0.987 4 Y HN 0.019 nan 8.280 nan 0.000 0.509 5 L N 0.207 121.417 121.223 -0.022 0.000 2.131 5 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 5 L C 2.504 179.294 176.870 -0.133 0.000 1.092 5 L CA 1.858 56.630 54.840 -0.112 0.000 0.759 5 L CB -0.620 41.443 42.059 0.006 0.000 0.903 5 L HN 0.312 nan 8.230 nan 0.000 0.435 6 E N 0.638 120.792 120.200 -0.076 0.000 2.110 6 E HA -0.235 4.112 4.350 -0.005 0.000 0.193 6 E C 2.356 178.886 176.600 -0.117 0.000 0.988 6 E CA 0.849 57.212 56.400 -0.061 0.000 0.804 6 E CB 0.062 29.755 29.700 -0.012 0.000 0.745 6 E HN 0.464 nan 8.360 nan 0.000 0.458 7 L N 0.242 121.348 121.223 -0.194 0.000 2.056 7 L HA -0.162 4.175 4.340 -0.005 0.000 0.207 7 L C 2.505 179.184 176.870 -0.320 0.000 1.078 7 L CA 1.066 55.705 54.840 -0.336 0.000 0.749 7 L CB -0.183 41.623 42.059 -0.421 0.000 0.901 7 L HN 0.361 nan 8.230 nan 0.000 0.433 8 M N -0.831 118.552 119.600 -0.362 0.000 2.080 8 M HA -0.300 4.177 4.480 -0.005 0.000 0.260 8 M C 2.245 178.435 176.300 -0.183 0.000 1.068 8 M CA 1.935 57.058 55.300 -0.295 0.000 1.109 8 M CB -0.391 32.014 32.600 -0.325 0.000 1.342 8 M HN 0.274 nan 8.290 nan 0.000 0.405 9 Q N 0.825 120.537 119.800 -0.145 0.000 2.050 9 Q HA -0.181 4.156 4.340 -0.005 0.000 0.202 9 Q C 1.830 177.783 176.000 -0.077 0.000 0.980 9 Q CA 1.880 57.631 55.803 -0.087 0.000 0.840 9 Q CB -0.255 28.449 28.738 -0.057 0.000 0.898 9 Q HN 0.331 nan 8.270 nan 0.000 0.424 10 K N -0.874 119.469 120.400 -0.095 0.000 2.063 10 K HA -0.141 4.176 4.320 -0.005 0.000 0.208 10 K C 1.823 178.379 176.600 -0.074 0.000 1.048 10 K CA 1.604 57.846 56.287 -0.076 0.000 0.928 10 K CB -0.084 32.358 32.500 -0.096 0.000 0.713 10 K HN 0.172 nan 8.250 nan 0.000 0.442 11 V N 1.671 121.521 119.914 -0.107 0.000 2.407 11 V HA -0.251 3.866 4.120 -0.005 0.000 0.248 11 V C 2.323 178.385 176.094 -0.053 0.000 1.055 11 V CA 1.493 63.747 62.300 -0.077 0.000 1.049 11 V CB -0.372 31.395 31.823 -0.093 0.000 0.662 11 V HN 0.313 nan 8.190 nan 0.000 0.455 12 L N -0.155 121.030 121.223 -0.064 0.000 2.005 12 L HA -0.167 4.170 4.340 -0.005 0.000 0.207 12 L C 2.432 179.293 176.870 -0.016 0.000 1.072 12 L CA 1.757 56.571 54.840 -0.043 0.000 0.744 12 L CB -0.722 41.306 42.059 -0.052 0.000 0.895 12 L HN 0.326 nan 8.230 nan 0.000 0.433 13 D N -0.232 120.158 120.400 -0.015 0.000 2.178 13 D HA -0.147 4.490 4.640 -0.005 0.000 0.202 13 D C 1.696 177.994 176.300 -0.002 0.000 0.974 13 D CA 1.226 55.223 54.000 -0.004 0.000 0.841 13 D CB 0.068 40.865 40.800 -0.004 0.000 0.953 13 D HN 0.465 nan 8.370 nan 0.000 0.478 14 E N -0.250 119.946 120.200 -0.006 0.000 2.539 14 E HA 0.227 4.574 4.350 -0.005 0.000 0.215 14 E C 0.983 177.587 176.600 0.006 0.000 0.965 14 E CA -0.224 56.177 56.400 0.003 0.000 1.019 14 E CB 1.021 30.726 29.700 0.008 0.000 1.059 14 E HN 0.007 nan 8.360 nan 0.000 0.496 15 G N 1.297 110.097 108.800 -0.001 0.000 2.441 15 G HA2 0.133 4.090 3.960 -0.005 0.000 0.243 15 G HA3 0.133 4.090 3.960 -0.005 0.000 0.243 15 G C -0.252 174.650 174.900 0.004 0.000 1.281 15 G CA 0.063 45.166 45.100 0.005 0.000 0.854 15 G HN -0.056 nan 8.290 nan 0.000 0.560 16 T N 0.868 115.426 114.554 0.007 0.000 2.929 16 T HA 0.350 4.697 4.350 -0.005 0.000 0.284 16 T C 0.309 175.001 174.700 -0.013 0.000 1.014 16 T CA -0.510 61.589 62.100 -0.001 0.000 1.051 16 T CB 0.763 69.632 68.868 0.002 0.000 1.028 16 T HN 0.526 nan 8.240 nan 0.000 0.485 17 Q N 2.857 122.647 119.800 -0.017 0.000 2.297 17 Q HA 0.324 4.661 4.340 -0.005 0.000 0.267 17 Q C -0.470 175.509 176.000 -0.036 0.000 1.006 17 Q CA 0.299 56.085 55.803 -0.027 0.000 0.896 17 Q CB 0.740 29.467 28.738 -0.019 0.000 1.186 17 Q HN 0.402 nan 8.270 nan 0.000 0.392 18 K N 2.524 122.891 120.400 -0.056 0.000 2.550 18 K HA 0.302 4.619 4.320 -0.005 0.000 0.252 18 K C -1.423 175.126 176.600 -0.085 0.000 0.943 18 K CA -0.684 55.564 56.287 -0.065 0.000 0.806 18 K CB 1.336 33.791 32.500 -0.075 0.000 1.289 18 K HN 0.474 nan 8.250 nan 0.000 0.435 19 N N 1.755 120.420 118.700 -0.059 0.000 2.508 19 N HA 0.135 4.872 4.740 -0.005 0.000 0.285 19 N C -0.846 174.634 175.510 -0.050 0.000 1.144 19 N CA -0.291 52.732 53.050 -0.045 0.000 0.978 19 N CB 0.919 39.398 38.487 -0.013 0.000 1.180 19 N HN 0.611 nan 8.380 nan 0.000 0.484 20 D N -0.244 120.145 120.400 -0.017 0.000 2.539 20 D HA 0.181 4.818 4.640 -0.005 0.000 0.276 20 D C -0.559 175.776 176.300 0.058 0.000 1.206 20 D CA -0.548 53.462 54.000 0.017 0.000 1.081 20 D CB 0.526 41.380 40.800 0.091 0.000 1.142 20 D HN 0.266 nan 8.370 nan 0.000 0.595 21 R N 0.026 120.578 120.500 0.087 0.000 2.770 21 R HA 0.062 4.399 4.340 -0.005 0.000 0.361 21 R C 0.012 176.357 176.300 0.075 0.000 0.860 21 R CA 0.631 56.783 56.100 0.087 0.000 1.071 21 R CB -1.207 29.164 30.300 0.119 0.000 0.907 21 R HN 0.449 nan 8.270 nan 0.000 0.403 22 T N 0.813 115.400 114.554 0.054 0.000 3.473 22 T HA -0.238 4.109 4.350 -0.005 0.000 0.403 22 T C 0.618 175.345 174.700 0.044 0.000 0.768 22 T CA 0.932 63.058 62.100 0.043 0.000 2.009 22 T CB -0.937 67.955 68.868 0.040 0.000 1.715 22 T HN 0.985 nan 8.240 nan 0.000 0.666 23 G N -0.165 108.664 108.800 0.050 0.000 2.696 23 G HA2 0.529 4.486 3.960 -0.005 0.000 0.151 23 G HA3 0.529 4.486 3.960 -0.005 0.000 0.151 23 G C -0.411 174.525 174.900 0.061 0.000 1.197 23 G CA -0.119 45.012 45.100 0.052 0.000 1.053 23 G HN 0.415 nan 8.290 nan 0.000 0.546 24 T N 1.060 115.669 114.554 0.091 0.000 2.946 24 T HA 0.443 4.790 4.350 -0.005 0.000 0.311 24 T C 0.911 175.674 174.700 0.104 0.000 1.063 24 T CA 0.601 62.772 62.100 0.119 0.000 1.139 24 T CB 0.861 69.850 68.868 0.202 0.000 0.994 24 T HN 0.937 nan 8.240 nan 0.000 0.547 25 G N 1.401 110.230 108.800 0.048 0.000 2.537 25 G HA2 0.565 4.522 3.960 -0.005 0.000 0.273 25 G HA3 0.565 4.522 3.960 -0.005 0.000 0.273 25 G C 0.016 174.872 174.900 -0.073 0.000 1.189 25 G CA -0.536 44.555 45.100 -0.015 0.000 0.881 25 G HN 0.962 nan 8.290 nan 0.000 0.535 26 T N -2.047 112.416 114.554 -0.152 0.000 2.883 26 T HA 0.630 4.977 4.350 -0.005 0.000 0.296 26 T C -0.671 173.955 174.700 -0.122 0.000 1.117 26 T CA -0.900 61.059 62.100 -0.235 0.000 1.006 26 T CB 1.584 70.159 68.868 -0.489 0.000 1.191 26 T HN 0.324 nan 8.240 nan 0.000 0.508 27 L N 2.144 123.317 121.223 -0.083 0.000 2.287 27 L HA 0.652 4.989 4.340 -0.005 0.000 0.287 27 L C 0.009 176.876 176.870 -0.005 0.000 1.022 27 L CA -0.669 54.149 54.840 -0.036 0.000 0.814 27 L CB 1.611 43.653 42.059 -0.028 0.000 1.217 27 L HN 0.893 nan 8.230 nan 0.000 0.420 28 S N 5.082 120.787 115.700 0.008 0.000 2.521 28 S HA 0.771 5.238 4.470 -0.005 0.000 0.295 28 S C -0.661 173.984 174.600 0.074 0.000 1.098 28 S CA -0.662 57.574 58.200 0.060 0.000 0.999 28 S CB 1.359 64.579 63.200 0.033 0.000 1.034 28 S HN 0.501 nan 8.310 nan 0.000 0.483 29 I N 1.014 121.649 120.570 0.109 0.000 2.740 29 I HA 0.781 4.948 4.170 -0.005 0.000 0.303 29 I C -1.600 174.650 176.117 0.220 0.000 1.044 29 I CA -1.112 60.262 61.300 0.123 0.000 1.064 29 I CB 1.923 39.963 38.000 0.067 0.000 1.249 29 I HN 0.592 nan 8.210 nan 0.000 0.433 30 F N 3.651 123.625 119.950 0.040 0.000 2.460 30 F HA 0.770 5.294 4.527 -0.005 0.000 0.341 30 F C 0.256 176.078 175.800 0.038 0.000 1.130 30 F CA -0.235 57.788 58.000 0.039 0.000 0.962 30 F CB 1.313 40.329 39.000 0.027 0.000 1.171 30 F HN 0.968 nan 8.300 nan 0.000 0.436 31 G N 4.178 112.666 108.800 -0.520 0.000 3.391 31 G HA2 0.105 4.062 3.960 -0.005 0.000 0.683 31 G HA3 0.105 4.062 3.960 -0.005 0.000 0.683 31 G C -1.750 173.085 174.900 -0.109 0.000 1.071 31 G CA -0.389 44.445 45.100 -0.444 0.000 0.904 31 G HN 1.293 nan 8.290 nan 0.000 0.452 32 H N 0.670 119.609 119.070 -0.218 0.000 3.079 32 H HA 0.744 5.297 4.556 -0.005 0.000 0.356 32 H C -0.706 174.566 175.328 -0.094 0.000 1.221 32 H CA -0.393 55.612 56.048 -0.072 0.000 1.185 32 H CB 2.026 31.840 29.762 0.086 0.000 1.882 32 H HN 0.723 nan 8.280 nan 0.000 0.543 33 Q N 4.270 123.741 119.800 -0.547 0.000 2.347 33 Q HA 0.564 4.901 4.340 -0.005 0.000 0.271 33 Q C -1.627 174.190 176.000 -0.305 0.000 1.064 33 Q CA -0.968 54.646 55.803 -0.316 0.000 0.800 33 Q CB 2.071 30.636 28.738 -0.290 0.000 1.304 33 Q HN 0.725 nan 8.270 nan 0.000 0.438 34 M N 2.184 121.744 119.600 -0.066 0.000 2.518 34 M HA 0.541 5.018 4.480 -0.005 0.000 0.300 34 M C -1.341 174.794 176.300 -0.276 0.000 1.175 34 M CA -0.551 54.660 55.300 -0.148 0.000 0.890 34 M CB 2.606 35.220 32.600 0.023 0.000 1.710 34 M HN 0.562 nan 8.290 nan 0.000 0.453 35 R N 2.089 122.322 120.500 -0.444 0.000 2.561 35 R HA 0.665 5.002 4.340 -0.005 0.000 0.297 35 R C -2.136 173.855 176.300 -0.516 0.000 0.969 35 R CA -0.342 55.547 56.100 -0.352 0.000 0.879 35 R CB 1.257 31.434 30.300 -0.205 0.000 1.178 35 R HN 0.579 nan 8.270 nan 0.000 0.445 36 F N 2.814 122.785 119.950 0.035 0.000 2.460 36 F HA 0.289 4.812 4.527 -0.006 0.000 0.341 36 F C 0.226 176.076 175.800 0.083 0.000 1.130 36 F CA -0.989 57.057 58.000 0.076 0.000 0.962 36 F CB 1.629 40.710 39.000 0.136 0.000 1.171 36 F HN 0.408 nan 8.300 nan 0.000 0.436 37 N N 4.282 123.104 118.700 0.203 0.000 2.399 37 N HA 0.132 4.869 4.740 -0.005 0.000 0.259 37 N C 0.795 176.411 175.510 0.177 0.000 1.160 37 N CA 0.157 53.299 53.050 0.153 0.000 0.946 37 N CB 0.651 39.199 38.487 0.101 0.000 1.156 37 N HN 0.747 nan 8.380 nan 0.000 0.489 38 L N 2.161 123.488 121.223 0.172 0.000 2.353 38 L HA -0.137 4.200 4.340 -0.005 0.000 0.220 38 L C 1.811 178.781 176.870 0.167 0.000 1.133 38 L CA 0.728 55.666 54.840 0.164 0.000 0.798 38 L CB -0.119 41.999 42.059 0.098 0.000 0.922 38 L HN 0.560 nan 8.230 nan 0.000 0.445 39 Q N -0.109 119.769 119.800 0.130 0.000 2.311 39 Q HA -0.140 4.197 4.340 -0.005 0.000 0.203 39 Q C 1.425 177.497 176.000 0.120 0.000 0.954 39 Q CA 0.949 56.824 55.803 0.120 0.000 0.885 39 Q CB 0.185 28.977 28.738 0.091 0.000 0.963 39 Q HN 0.350 nan 8.270 nan 0.000 0.471 40 D N -0.712 119.761 120.400 0.122 0.000 2.347 40 D HA 0.165 4.803 4.640 -0.005 0.000 0.215 40 D C 0.370 176.743 176.300 0.122 0.000 0.976 40 D CA 1.156 55.224 54.000 0.112 0.000 0.884 40 D CB 0.504 41.371 40.800 0.110 0.000 0.915 40 D HN 0.291 nan 8.370 nan 0.000 0.526 41 G N -0.207 108.681 108.800 0.147 0.000 2.333 41 G HA2 0.023 3.980 3.960 -0.005 0.000 0.330 41 G HA3 0.023 3.980 3.960 -0.005 0.000 0.330 41 G C -1.529 173.474 174.900 0.171 0.000 1.465 41 G CA -1.169 44.026 45.100 0.157 0.000 0.996 41 G HN 0.001 nan 8.290 nan 0.000 0.655 42 F N 3.340 123.300 119.950 0.017 0.000 2.506 42 F HA 0.504 5.027 4.527 -0.007 0.000 0.371 42 F C -1.144 174.599 175.800 -0.095 0.000 1.078 42 F CA -2.004 55.969 58.000 -0.045 0.000 1.195 42 F CB 1.255 40.174 39.000 -0.135 0.000 1.099 42 F HN 0.187 nan 8.300 nan 0.000 0.548 43 P HA 0.015 nan 4.420 nan 0.000 0.238 43 P C -0.866 176.046 177.300 -0.648 0.000 1.729 43 P CA 0.083 62.802 63.100 -0.636 0.000 1.055 43 P CB 0.072 31.220 31.700 -0.919 0.000 1.980 44 L N 3.489 124.504 121.223 -0.347 0.000 2.280 44 L HA 0.253 4.590 4.340 -0.005 0.000 0.287 44 L C -0.144 176.627 176.870 -0.165 0.000 1.023 44 L CA -0.826 53.857 54.840 -0.261 0.000 0.819 44 L CB 1.697 43.627 42.059 -0.215 0.000 1.212 44 L HN -0.147 nan 8.230 nan 0.000 0.420 45 V N 4.684 124.454 119.914 -0.240 0.000 2.625 45 V HA -0.029 4.088 4.120 -0.005 0.000 0.305 45 V C 1.560 177.691 176.094 0.061 0.000 1.055 45 V CA 1.281 63.462 62.300 -0.198 0.000 1.209 45 V CB 0.441 31.983 31.823 -0.468 0.000 0.877 45 V HN 1.015 nan 8.190 nan 0.000 0.489 46 T N -0.436 114.186 114.554 0.113 0.000 3.014 46 T HA -0.064 4.283 4.350 -0.005 0.000 0.250 46 T C 1.472 176.276 174.700 0.175 0.000 1.060 46 T CA 0.539 62.750 62.100 0.186 0.000 1.040 46 T CB -0.143 68.832 68.868 0.179 0.000 0.971 46 T HN 0.763 nan 8.240 nan 0.000 0.497 47 T N 0.530 115.141 114.554 0.096 0.000 3.227 47 T HA 0.167 4.514 4.350 -0.005 0.000 0.257 47 T C 0.344 175.043 174.700 -0.001 0.000 1.162 47 T CA -0.037 62.067 62.100 0.008 0.000 1.051 47 T CB -0.766 68.071 68.868 -0.052 0.000 0.953 47 T HN 0.846 nan 8.240 nan 0.000 0.535 48 K N -0.324 120.087 120.400 0.018 0.000 2.589 48 K HA 0.343 4.660 4.320 -0.005 0.000 0.265 48 K C -1.231 175.353 176.600 -0.026 0.000 0.935 48 K CA -1.082 55.195 56.287 -0.016 0.000 0.850 48 K CB 1.305 33.752 32.500 -0.088 0.000 1.372 48 K HN -0.004 nan 8.250 nan 0.000 0.420 49 R N 2.479 122.954 120.500 -0.042 0.000 2.370 49 R HA 0.232 4.569 4.340 -0.005 0.000 0.309 49 R C -1.190 175.051 176.300 -0.097 0.000 1.059 49 R CA -0.120 55.952 56.100 -0.048 0.000 0.981 49 R CB 0.264 30.508 30.300 -0.095 0.000 0.972 49 R HN 0.676 nan 8.270 nan 0.000 0.437 50 C N 4.607 123.939 119.300 0.053 0.000 2.417 50 C HA 0.410 4.867 4.460 -0.005 0.000 0.324 50 C C -0.704 174.338 174.990 0.087 0.000 1.240 50 C CA -0.874 58.163 59.018 0.031 0.000 1.632 50 C CB 0.963 28.721 27.740 0.030 0.000 2.241 50 C HN 0.763 nan 8.230 nan 0.000 0.499 51 H N 3.489 122.704 119.070 0.242 0.000 2.594 51 H HA 0.242 4.795 4.556 -0.005 0.000 0.304 51 H C 0.851 176.215 175.328 0.060 0.000 1.068 51 H CA -0.139 55.987 56.048 0.130 0.000 1.308 51 H CB 1.045 30.857 29.762 0.083 0.000 1.409 51 H HN 0.645 nan 8.280 nan 0.000 0.460 52 L N 2.254 123.566 121.223 0.149 0.000 2.217 52 L HA -0.090 4.247 4.340 -0.005 0.000 0.211 52 L C 2.732 179.629 176.870 0.046 0.000 1.107 52 L CA 0.603 55.460 54.840 0.029 0.000 0.783 52 L CB -0.110 41.900 42.059 -0.081 0.000 0.919 52 L HN 0.547 nan 8.230 nan 0.000 0.442 53 R N 0.022 120.606 120.500 0.141 0.000 2.159 53 R HA -0.260 4.077 4.340 -0.005 0.000 0.249 53 R C 2.261 178.694 176.300 0.222 0.000 1.136 53 R CA 2.427 58.694 56.100 0.278 0.000 0.951 53 R CB -0.230 30.186 30.300 0.193 0.000 0.876 53 R HN 0.208 nan 8.270 nan 0.000 0.440 54 S N -0.000 115.745 115.700 0.075 0.000 2.428 54 S HA -0.012 4.455 4.470 -0.005 0.000 0.230 54 S C 1.837 176.431 174.600 -0.011 0.000 1.014 54 S CA 1.022 59.235 58.200 0.021 0.000 0.957 54 S CB -0.079 63.062 63.200 -0.099 0.000 0.784 54 S HN 0.303 nan 8.310 nan 0.000 0.499 55 I N 1.339 121.867 120.570 -0.070 0.000 2.179 55 I HA -0.186 3.981 4.170 -0.005 0.000 0.242 55 I C 1.982 178.049 176.117 -0.083 0.000 1.088 55 I CA 1.221 62.465 61.300 -0.093 0.000 1.357 55 I CB -0.388 37.559 38.000 -0.088 0.000 1.051 55 I HN 0.256 nan 8.210 nan 0.000 0.409 56 I N -0.093 120.426 120.570 -0.084 0.000 2.142 56 I HA -0.327 3.840 4.170 -0.005 0.000 0.240 56 I C 2.665 178.797 176.117 0.025 0.000 1.078 56 I CA 1.380 62.592 61.300 -0.147 0.000 1.343 56 I CB -0.789 37.071 38.000 -0.234 0.000 1.046 56 I HN 0.301 nan 8.210 nan 0.000 0.405 57 H N 0.471 119.667 119.070 0.210 0.000 2.352 57 H HA -0.198 4.355 4.556 -0.005 0.000 0.299 57 H C 2.136 177.591 175.328 0.211 0.000 1.097 57 H CA 1.708 57.907 56.048 0.253 0.000 1.311 57 H CB -0.245 29.549 29.762 0.053 0.000 1.377 57 H HN 0.456 nan 8.280 nan 0.000 0.504 58 E N 0.392 120.677 120.200 0.142 0.000 2.077 58 E HA -0.154 4.193 4.350 -0.005 0.000 0.193 58 E C 2.262 178.686 176.600 -0.292 0.000 0.989 58 E CA 0.734 57.110 56.400 -0.040 0.000 0.800 58 E CB -0.023 29.608 29.700 -0.114 0.000 0.746 58 E HN 0.161 nan 8.360 nan 0.000 0.452 59 L N 0.995 122.107 121.223 -0.186 0.000 2.017 59 L HA -0.162 4.175 4.340 -0.005 0.000 0.208 59 L C 2.231 179.161 176.870 0.099 0.000 1.073 59 L CA 1.559 56.355 54.840 -0.075 0.000 0.745 59 L CB -0.434 41.585 42.059 -0.066 0.000 0.894 59 L HN 0.216 nan 8.230 nan 0.000 0.432 60 L N -2.092 119.216 121.223 0.142 0.000 2.131 60 L HA -0.230 4.107 4.340 -0.005 0.000 0.210 60 L C 2.363 179.323 176.870 0.150 0.000 1.092 60 L CA 1.407 56.362 54.840 0.193 0.000 0.759 60 L CB -0.809 41.400 42.059 0.250 0.000 0.903 60 L HN 0.531 nan 8.230 nan 0.000 0.435 61 W N 0.595 121.862 121.300 -0.055 0.000 2.381 61 W HA -0.167 4.490 4.660 -0.005 0.000 0.301 61 W C 2.224 178.745 176.519 0.003 0.000 1.205 61 W CA 0.972 58.256 57.345 -0.102 0.000 1.285 61 W CB -0.278 29.190 29.460 0.014 0.000 1.133 61 W HN -0.038 nan 8.180 nan 0.000 0.521 62 F N 0.422 120.300 119.950 -0.119 0.000 2.075 62 F HA -0.200 4.324 4.527 -0.005 0.000 0.297 62 F C 2.220 177.948 175.800 -0.120 0.000 1.113 62 F CA 1.106 58.856 58.000 -0.417 0.000 1.218 62 F CB -1.660 37.019 39.000 -0.536 0.000 0.984 62 F HN -0.202 nan 8.300 nan 0.000 0.472 63 L N 0.318 121.756 121.223 0.359 0.000 2.127 63 L HA -0.210 4.127 4.340 -0.005 0.000 0.211 63 L C 2.384 179.417 176.870 0.272 0.000 1.089 63 L CA 1.681 56.786 54.840 0.440 0.000 0.757 63 L CB -1.510 40.818 42.059 0.450 0.000 0.899 63 L HN 0.396 nan 8.230 nan 0.000 0.434 64 Q N -1.288 118.566 119.800 0.090 0.000 2.444 64 Q HA 0.164 4.501 4.340 -0.005 0.000 0.206 64 Q C 1.313 177.250 176.000 -0.105 0.000 0.948 64 Q CA 0.651 56.437 55.803 -0.029 0.000 0.946 64 Q CB -0.177 28.521 28.738 -0.068 0.000 1.027 64 Q HN 0.385 nan 8.270 nan 0.000 0.513 65 G N 1.360 110.097 108.800 -0.105 0.000 2.166 65 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.260 65 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.260 65 G C -0.316 174.435 174.900 -0.249 0.000 0.986 65 G CA 0.381 45.392 45.100 -0.148 0.000 0.683 65 G HN 0.505 nan 8.290 nan 0.000 0.527 66 D N -0.448 119.743 120.400 -0.349 0.000 2.389 66 D HA 0.490 5.127 4.640 -0.005 0.000 0.247 66 D C 1.005 176.949 176.300 -0.593 0.000 1.128 66 D CA 0.778 54.571 54.000 -0.345 0.000 0.884 66 D CB 1.078 41.757 40.800 -0.202 0.000 1.194 66 D HN 0.018 nan 8.370 nan 0.000 0.441 67 T N 2.307 116.717 114.554 -0.241 0.000 3.111 67 T HA 0.087 4.434 4.350 -0.005 0.000 0.284 67 T C 0.045 174.809 174.700 0.106 0.000 0.983 67 T CA -0.373 61.606 62.100 -0.202 0.000 0.900 67 T CB -0.027 68.717 68.868 -0.207 0.000 1.132 67 T HN 0.376 nan 8.240 nan 0.000 0.531 68 N N 1.245 120.088 118.700 0.238 0.000 2.361 68 N HA 0.367 5.104 4.740 -0.005 0.000 0.302 68 N C 1.046 176.731 175.510 0.291 0.000 1.074 68 N CA -0.616 52.560 53.050 0.209 0.000 0.850 68 N CB 1.002 39.560 38.487 0.118 0.000 1.228 68 N HN 0.191 nan 8.380 nan 0.000 0.491 69 I N 0.782 121.375 120.570 0.039 0.000 3.550 69 I HA 0.188 4.355 4.170 -0.005 0.000 0.295 69 I C 1.376 177.285 176.117 -0.345 0.000 1.291 69 I CA 0.212 61.341 61.300 -0.284 0.000 1.298 69 I CB -0.325 37.408 38.000 -0.445 0.000 1.026 69 I HN 0.450 nan 8.210 nan 0.000 0.491 70 A N 1.967 124.725 122.820 -0.104 0.000 1.892 70 A HA -0.304 4.013 4.320 -0.005 0.000 0.218 70 A C 2.284 179.857 177.584 -0.017 0.000 1.188 70 A CA 2.154 54.171 52.037 -0.033 0.000 0.631 70 A CB -1.192 17.840 19.000 0.053 0.000 0.822 70 A HN 0.709 nan 8.150 nan 0.000 0.447 71 Y N 0.629 120.896 120.300 -0.056 0.000 2.181 71 Y HA -0.173 4.374 4.550 -0.005 0.000 0.288 71 Y C 1.915 177.704 175.900 -0.185 0.000 1.146 71 Y CA 1.859 59.928 58.100 -0.051 0.000 1.164 71 Y CB -0.369 38.147 38.460 0.093 0.000 0.982 71 Y HN 0.224 nan 8.280 nan 0.000 0.515 72 L N -0.798 120.113 121.223 -0.520 0.000 2.083 72 L HA -0.267 4.070 4.340 -0.005 0.000 0.209 72 L C 2.431 179.079 176.870 -0.370 0.000 1.083 72 L CA 1.811 56.289 54.840 -0.604 0.000 0.752 72 L CB -0.834 40.862 42.059 -0.604 0.000 0.899 72 L HN 0.374 nan 8.230 nan 0.000 0.433 73 H N -0.288 118.576 119.070 -0.342 0.000 2.389 73 H HA -0.127 4.426 4.556 -0.005 0.000 0.299 73 H C 2.068 177.235 175.328 -0.268 0.000 1.081 73 H CA 0.847 56.744 56.048 -0.251 0.000 1.345 73 H CB 0.267 29.938 29.762 -0.152 0.000 1.393 73 H HN 0.410 nan 8.280 nan 0.000 0.520 74 E N 0.582 120.683 120.200 -0.164 0.000 2.209 74 E HA -0.152 4.195 4.350 -0.005 0.000 0.196 74 E C 0.856 177.275 176.600 -0.302 0.000 0.993 74 E CA 1.043 57.328 56.400 -0.191 0.000 0.819 74 E CB -0.019 29.584 29.700 -0.163 0.000 0.745 74 E HN 0.546 nan 8.360 nan 0.000 0.477 75 N N 0.331 118.739 118.700 -0.486 0.000 2.214 75 N HA 0.068 4.805 4.740 -0.005 0.000 0.214 75 N C -0.572 174.659 175.510 -0.465 0.000 1.132 75 N CA -0.076 52.612 53.050 -0.603 0.000 0.856 75 N CB 0.369 38.147 38.487 -1.181 0.000 1.020 75 N HN 0.091 nan 8.380 nan 0.000 0.509 76 N N 0.261 118.768 118.700 -0.321 0.000 2.740 76 N HA -0.178 4.559 4.740 -0.005 0.000 0.248 76 N C -1.369 174.012 175.510 -0.216 0.000 1.062 76 N CA -0.162 52.743 53.050 -0.241 0.000 0.704 76 N CB -0.564 37.797 38.487 -0.209 0.000 0.968 76 N HN -0.090 nan 8.380 nan 0.000 0.547 77 V N 1.843 121.628 119.914 -0.216 0.000 2.347 77 V HA 0.255 4.372 4.120 -0.005 0.000 0.280 77 V C 1.246 177.311 176.094 -0.047 0.000 1.021 77 V CA 0.233 62.436 62.300 -0.163 0.000 0.847 77 V CB 1.331 33.016 31.823 -0.230 0.000 0.990 77 V HN 0.427 nan 8.190 nan 0.000 0.444 78 T N 0.992 115.530 114.554 -0.027 0.000 3.129 78 T HA 0.153 4.500 4.350 -0.005 0.000 0.267 78 T C 1.354 176.068 174.700 0.023 0.000 1.018 78 T CA 0.207 62.332 62.100 0.041 0.000 0.903 78 T CB -0.353 68.515 68.868 0.000 0.000 1.067 78 T HN 0.608 nan 8.240 nan 0.000 0.549 79 I N -3.526 117.029 120.570 -0.025 0.000 2.700 79 I HA 0.174 4.341 4.170 -0.005 0.000 0.261 79 I C 1.394 177.426 176.117 -0.141 0.000 1.219 79 I CA 0.707 61.944 61.300 -0.104 0.000 1.463 79 I CB -0.469 37.419 38.000 -0.187 0.000 1.092 79 I HN 0.207 nan 8.210 nan 0.000 0.452 80 W N 1.283 122.610 121.300 0.045 0.000 3.127 80 W HA 0.194 4.851 4.660 -0.004 0.000 0.344 80 W C 1.544 178.157 176.519 0.156 0.000 1.151 80 W CA -0.346 57.102 57.345 0.171 0.000 1.765 80 W CB 0.120 29.605 29.460 0.042 0.000 1.085 80 W HN 0.030 nan 8.180 nan 0.000 0.596 81 D N 0.645 121.181 120.400 0.228 0.000 2.133 81 D HA -0.271 4.366 4.640 -0.005 0.000 0.195 81 D C 1.802 178.154 176.300 0.086 0.000 0.997 81 D CA 1.642 55.740 54.000 0.163 0.000 0.840 81 D CB -0.383 40.502 40.800 0.141 0.000 0.947 81 D HN 0.314 nan 8.370 nan 0.000 0.452 82 E N -0.829 119.349 120.200 -0.038 0.000 2.171 82 E HA -0.200 4.147 4.350 -0.005 0.000 0.197 82 E C 1.263 177.658 176.600 -0.342 0.000 0.997 82 E CA 1.203 57.422 56.400 -0.302 0.000 0.810 82 E CB -0.067 29.289 29.700 -0.573 0.000 0.738 82 E HN 0.459 nan 8.360 nan 0.000 0.467 83 W N 0.227 121.625 121.300 0.163 0.000 2.907 83 W HA 0.421 5.078 4.660 -0.006 0.000 0.271 83 W C 0.775 177.405 176.519 0.185 0.000 1.253 83 W CA -0.135 57.329 57.345 0.199 0.000 1.501 83 W CB 0.025 29.674 29.460 0.316 0.000 1.047 83 W HN -0.043 nan 8.180 nan 0.000 0.610 84 A N 2.527 125.573 122.820 0.377 0.000 2.498 84 A HA 0.181 4.498 4.320 -0.005 0.000 0.239 84 A C 0.435 178.118 177.584 0.165 0.000 1.068 84 A CA 0.133 52.317 52.037 0.245 0.000 0.766 84 A CB -0.162 18.941 19.000 0.172 0.000 1.003 84 A HN 0.262 nan 8.150 nan 0.000 0.497 85 D N 1.293 121.773 120.400 0.132 0.000 2.414 85 D HA 0.170 4.807 4.640 -0.005 0.000 0.259 85 D C 0.793 177.138 176.300 0.074 0.000 1.269 85 D CA 0.056 54.113 54.000 0.095 0.000 1.028 85 D CB 0.046 40.894 40.800 0.080 0.000 1.093 85 D HN 0.520 nan 8.370 nan 0.000 0.545 86 E N -0.148 120.086 120.200 0.057 0.000 2.147 86 E HA -0.237 4.110 4.350 -0.005 0.000 0.199 86 E C 1.225 177.854 176.600 0.048 0.000 1.005 86 E CA 1.546 57.975 56.400 0.048 0.000 0.810 86 E CB -0.550 29.172 29.700 0.036 0.000 0.736 86 E HN 0.391 nan 8.360 nan 0.000 0.460 87 N N -0.275 118.452 118.700 0.046 0.000 2.467 87 N HA 0.050 4.787 4.740 -0.005 0.000 0.184 87 N C 0.986 176.523 175.510 0.044 0.000 1.106 87 N CA 1.044 54.119 53.050 0.042 0.000 0.892 87 N CB 0.907 39.415 38.487 0.034 0.000 0.969 87 N HN 0.415 nan 8.380 nan 0.000 0.454 88 G N 0.448 109.279 108.800 0.052 0.000 2.159 88 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.227 88 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.227 88 G C -0.537 174.398 174.900 0.059 0.000 0.986 88 G CA -0.274 44.849 45.100 0.038 0.000 0.651 88 G HN 0.238 nan 8.290 nan 0.000 0.523 89 D N -0.134 120.308 120.400 0.069 0.000 2.255 89 D HA 0.541 5.178 4.640 -0.005 0.000 0.249 89 D C 1.346 177.705 176.300 0.099 0.000 1.078 89 D CA -0.206 53.837 54.000 0.071 0.000 0.896 89 D CB 1.553 42.379 40.800 0.044 0.000 1.194 89 D HN 0.146 nan 8.370 nan 0.000 0.429 90 L N 1.045 122.321 121.223 0.089 0.000 2.731 90 L HA 0.265 4.602 4.340 -0.005 0.000 0.240 90 L C 1.198 178.082 176.870 0.023 0.000 1.120 90 L CA 0.058 54.962 54.840 0.105 0.000 0.913 90 L CB 0.196 42.316 42.059 0.103 0.000 1.213 90 L HN 0.650 nan 8.230 nan 0.000 0.515 91 G N 1.132 109.923 108.800 -0.014 0.000 2.685 91 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.387 91 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.387 91 G C -2.598 172.232 174.900 -0.116 0.000 1.324 91 G CA -0.570 44.495 45.100 -0.058 0.000 0.878 91 G HN -0.054 nan 8.290 nan 0.000 0.527 92 P HA 0.305 nan 4.420 nan 0.000 0.232 92 P C 1.058 178.209 177.300 -0.249 0.000 1.738 92 P CA 0.578 63.567 63.100 -0.184 0.000 0.948 92 P CB -0.468 31.124 31.700 -0.179 0.000 1.943 93 V N -1.710 118.032 119.914 -0.286 0.000 3.751 93 V HA 0.052 4.169 4.120 -0.005 0.000 0.274 93 V C 1.618 177.447 176.094 -0.443 0.000 0.960 93 V CA -0.253 61.801 62.300 -0.411 0.000 0.960 93 V CB -1.109 30.466 31.823 -0.413 0.000 1.244 93 V HN 0.062 nan 8.190 nan 0.000 0.417 94 Y N 1.486 121.506 120.300 -0.468 0.000 1.949 94 Y HA -0.298 4.249 4.550 -0.004 0.000 0.232 94 Y C 2.792 178.145 175.900 -0.911 0.000 1.205 94 Y CA 2.948 60.560 58.100 -0.815 0.000 1.037 94 Y CB -1.827 35.772 38.460 -1.435 0.000 0.849 94 Y HN 0.770 nan 8.280 nan 0.000 0.517 95 G N -0.582 107.795 108.800 -0.704 0.000 2.505 95 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.220 95 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.220 95 G C 1.776 176.544 174.900 -0.220 0.000 1.145 95 G CA 1.460 46.266 45.100 -0.490 0.000 0.761 95 G HN 0.254 nan 8.290 nan 0.000 0.571 96 K N -0.009 120.256 120.400 -0.225 0.000 2.057 96 K HA -0.068 4.249 4.320 -0.005 0.000 0.206 96 K C 2.601 179.214 176.600 0.021 0.000 1.050 96 K CA 1.205 57.428 56.287 -0.107 0.000 0.935 96 K CB -0.242 32.171 32.500 -0.146 0.000 0.715 96 K HN 0.248 nan 8.250 nan 0.000 0.439 97 Q N -0.830 118.994 119.800 0.039 0.000 2.123 97 Q HA -0.131 4.206 4.340 -0.005 0.000 0.199 97 Q C 2.027 178.312 176.000 0.476 0.000 0.966 97 Q CA 0.994 56.941 55.803 0.239 0.000 0.845 97 Q CB -0.362 28.517 28.738 0.235 0.000 0.907 97 Q HN 0.360 nan 8.270 nan 0.000 0.439 98 W N 1.247 122.639 121.300 0.153 0.000 2.381 98 W HA -0.052 4.604 4.660 -0.006 0.000 0.301 98 W C 2.035 178.642 176.519 0.148 0.000 1.205 98 W CA 0.682 58.130 57.345 0.172 0.000 1.285 98 W CB -0.195 29.373 29.460 0.179 0.000 1.133 98 W HN 0.121 nan 8.180 nan 0.000 0.521 99 R N -1.089 119.617 120.500 0.343 0.000 2.254 99 R HA 0.324 4.661 4.340 -0.005 0.000 0.193 99 R C 0.507 176.900 176.300 0.154 0.000 0.929 99 R CA 0.885 57.103 56.100 0.197 0.000 1.038 99 R CB -0.226 30.127 30.300 0.087 0.000 1.009 99 R HN 0.007 nan 8.270 nan 0.000 0.512 100 A N 0.481 123.414 122.820 0.189 0.000 3.415 100 A HA 0.121 4.438 4.320 -0.005 0.000 0.244 100 A C -1.028 176.753 177.584 0.329 0.000 0.988 100 A CA -0.656 51.522 52.037 0.235 0.000 0.991 100 A CB -0.169 18.899 19.000 0.115 0.000 1.240 100 A HN 0.320 nan 8.150 nan 0.000 0.541 101 W N 3.896 125.261 121.300 0.109 0.000 2.591 101 W HA 0.210 4.867 4.660 -0.005 0.000 0.330 101 W C -2.799 173.707 176.519 -0.021 0.000 1.435 101 W CA -1.471 55.906 57.345 0.054 0.000 1.350 101 W CB 0.582 30.067 29.460 0.041 0.000 1.434 101 W HN 0.326 nan 8.180 nan 0.000 0.553 102 P HA 0.045 nan 4.420 nan 0.000 0.276 102 P C -0.025 177.219 177.300 -0.093 0.000 1.230 102 P CA 0.291 63.216 63.100 -0.293 0.000 0.776 102 P CB 1.276 32.809 31.700 -0.277 0.000 0.888 103 T N 0.394 114.902 114.554 -0.076 0.000 2.944 103 T HA 0.434 4.781 4.350 -0.005 0.000 0.284 103 T C -1.789 172.898 174.700 -0.022 0.000 1.010 103 T CA -2.011 60.120 62.100 0.051 0.000 1.025 103 T CB 0.468 69.367 68.868 0.051 0.000 1.079 103 T HN 0.105 nan 8.240 nan 0.000 0.516 104 P HA -0.008 nan 4.420 nan 0.000 0.220 104 P C 0.915 178.208 177.300 -0.011 0.000 1.148 104 P CA 0.773 63.871 63.100 -0.003 0.000 0.803 104 P CB -0.007 31.703 31.700 0.016 0.000 0.782 105 D N -1.725 118.670 120.400 -0.008 0.000 2.336 105 D HA 0.088 4.725 4.640 -0.005 0.000 0.228 105 D C 1.191 177.482 176.300 -0.015 0.000 1.120 105 D CA 0.476 54.472 54.000 -0.007 0.000 0.839 105 D CB -0.468 40.333 40.800 0.001 0.000 0.932 105 D HN 0.220 nan 8.370 nan 0.000 0.509 106 G N 0.814 109.590 108.800 -0.040 0.000 2.175 106 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.244 106 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.244 106 G C 0.407 175.270 174.900 -0.062 0.000 0.982 106 G CA -0.170 44.906 45.100 -0.041 0.000 0.641 106 G HN 0.418 nan 8.290 nan 0.000 0.527 107 R N -0.468 119.981 120.500 -0.084 0.000 2.546 107 R HA 0.673 5.010 4.340 -0.005 0.000 0.266 107 R C -0.467 175.691 176.300 -0.236 0.000 1.086 107 R CA -0.433 55.635 56.100 -0.052 0.000 1.160 107 R CB 0.429 30.731 30.300 0.002 0.000 1.138 107 R HN 0.444 nan 8.270 nan 0.000 0.567 108 H N 0.454 119.566 119.070 0.070 0.000 2.906 108 H HA 0.284 4.837 4.556 -0.005 0.000 0.324 108 H C -0.696 174.693 175.328 0.101 0.000 0.973 108 H CA -0.507 55.595 56.048 0.091 0.000 1.321 108 H CB 0.886 30.678 29.762 0.050 0.000 1.535 108 H HN 0.178 nan 8.280 nan 0.000 0.518 109 I N 2.204 122.900 120.570 0.211 0.000 2.371 109 I HA 0.050 4.217 4.170 -0.005 0.000 0.290 109 I C 0.484 176.696 176.117 0.158 0.000 1.028 109 I CA -0.384 61.001 61.300 0.142 0.000 1.345 109 I CB 0.873 38.906 38.000 0.055 0.000 1.407 109 I HN 0.650 nan 8.210 nan 0.000 0.501 110 D N 6.274 126.740 120.400 0.111 0.000 2.468 110 D HA 0.159 4.796 4.640 -0.005 0.000 0.218 110 D C 0.959 177.317 176.300 0.097 0.000 1.155 110 D CA -0.157 53.915 54.000 0.121 0.000 0.924 110 D CB 0.790 41.651 40.800 0.102 0.000 1.029 110 D HN 0.450 nan 8.370 nan 0.000 0.515 111 Q N 2.615 122.472 119.800 0.094 0.000 2.167 111 Q HA -0.089 4.248 4.340 -0.005 0.000 0.202 111 Q C 1.652 177.658 176.000 0.011 0.000 0.970 111 Q CA 0.625 56.431 55.803 0.005 0.000 0.855 111 Q CB 0.510 29.218 28.738 -0.052 0.000 0.911 111 Q HN 0.572 nan 8.270 nan 0.000 0.438 112 I N 0.613 121.251 120.570 0.112 0.000 2.179 112 I HA -0.207 3.960 4.170 -0.005 0.000 0.242 112 I C 2.146 178.328 176.117 0.108 0.000 1.088 112 I CA 1.510 62.889 61.300 0.131 0.000 1.357 112 I CB -1.416 36.783 38.000 0.331 0.000 1.051 112 I HN 0.174 nan 8.210 nan 0.000 0.409 113 T N 0.654 115.330 114.554 0.203 0.000 2.746 113 T HA -0.141 4.206 4.350 -0.005 0.000 0.267 113 T C 1.922 176.648 174.700 0.044 0.000 1.039 113 T CA 2.002 64.194 62.100 0.152 0.000 1.142 113 T CB -0.326 68.668 68.868 0.210 0.000 0.866 113 T HN 0.340 nan 8.240 nan 0.000 0.444 114 T N 1.816 116.384 114.554 0.024 0.000 2.684 114 T HA -0.097 4.250 4.350 -0.005 0.000 0.267 114 T C 2.129 176.799 174.700 -0.050 0.000 1.036 114 T CA 1.015 63.104 62.100 -0.019 0.000 1.148 114 T CB -0.580 68.264 68.868 -0.039 0.000 0.863 114 T HN 0.133 nan 8.240 nan 0.000 0.436 115 V N 1.526 121.398 119.914 -0.069 0.000 2.407 115 V HA -0.102 4.015 4.120 -0.005 0.000 0.248 115 V C 2.503 178.505 176.094 -0.155 0.000 1.055 115 V CA 1.125 63.357 62.300 -0.114 0.000 1.049 115 V CB -0.545 31.200 31.823 -0.129 0.000 0.662 115 V HN 0.377 nan 8.190 nan 0.000 0.455 116 L N 0.198 121.342 121.223 -0.132 0.000 2.017 116 L HA -0.183 4.154 4.340 -0.005 0.000 0.208 116 L C 2.196 179.009 176.870 -0.094 0.000 1.073 116 L CA 2.150 56.908 54.840 -0.136 0.000 0.745 116 L CB -1.792 40.202 42.059 -0.108 0.000 0.894 116 L HN 0.494 nan 8.230 nan 0.000 0.432 117 N N -0.829 117.834 118.700 -0.060 0.000 2.069 117 N HA -0.244 4.493 4.740 -0.005 0.000 0.191 117 N C 1.732 177.210 175.510 -0.052 0.000 1.031 117 N CA 1.194 54.218 53.050 -0.044 0.000 0.852 117 N CB -0.066 38.406 38.487 -0.026 0.000 1.018 117 N HN 0.472 nan 8.380 nan 0.000 0.423 118 Q N 0.695 120.459 119.800 -0.061 0.000 2.050 118 Q HA -0.076 4.261 4.340 -0.005 0.000 0.202 118 Q C 2.178 178.139 176.000 -0.065 0.000 0.980 118 Q CA 0.975 56.744 55.803 -0.056 0.000 0.840 118 Q CB -0.127 28.580 28.738 -0.052 0.000 0.898 118 Q HN 0.421 nan 8.270 nan 0.000 0.424 119 L N 0.485 121.652 121.223 -0.093 0.000 2.131 119 L HA -0.202 4.135 4.340 -0.005 0.000 0.210 119 L C 2.105 178.928 176.870 -0.078 0.000 1.092 119 L CA 1.232 56.013 54.840 -0.099 0.000 0.759 119 L CB -0.214 41.749 42.059 -0.160 0.000 0.903 119 L HN 0.171 nan 8.230 nan 0.000 0.435 120 K N -0.737 119.621 120.400 -0.070 0.000 2.211 120 K HA 0.031 4.348 4.320 -0.005 0.000 0.201 120 K C 1.470 178.045 176.600 -0.043 0.000 1.052 120 K CA 0.639 56.894 56.287 -0.054 0.000 0.973 120 K CB 0.159 32.629 32.500 -0.050 0.000 0.766 120 K HN 0.298 nan 8.250 nan 0.000 0.466 121 N N 0.164 118.840 118.700 -0.041 0.000 2.348 121 N HA -0.048 4.689 4.740 -0.005 0.000 0.183 121 N C -0.263 175.227 175.510 -0.033 0.000 1.094 121 N CA 0.624 53.654 53.050 -0.033 0.000 0.885 121 N CB 0.791 39.262 38.487 -0.028 0.000 1.065 121 N HN 0.018 nan 8.380 nan 0.000 0.472 122 D N 0.628 121.005 120.400 -0.038 0.000 2.849 122 D HA 0.175 4.812 4.640 -0.005 0.000 0.314 122 D C -1.821 174.453 176.300 -0.043 0.000 1.210 122 D CA -1.663 52.316 54.000 -0.036 0.000 0.756 122 D CB 0.923 41.705 40.800 -0.031 0.000 1.222 122 D HN -0.035 nan 8.370 nan 0.000 0.521 123 P HA -0.107 nan 4.420 nan 0.000 0.219 123 P C 0.536 177.784 177.300 -0.086 0.000 1.146 123 P CA 0.864 63.923 63.100 -0.068 0.000 0.808 123 P CB 0.518 32.175 31.700 -0.073 0.000 0.779 124 D N -0.394 119.961 120.400 -0.076 0.000 2.349 124 D HA 0.002 4.639 4.640 -0.005 0.000 0.224 124 D C 0.826 177.100 176.300 -0.044 0.000 1.029 124 D CA 0.395 54.347 54.000 -0.081 0.000 0.879 124 D CB -0.247 40.517 40.800 -0.060 0.000 0.906 124 D HN 0.138 nan 8.370 nan 0.000 0.528 125 S N 0.225 115.908 115.700 -0.029 0.000 2.560 125 S HA 0.064 4.531 4.470 -0.005 0.000 0.284 125 S C 1.011 175.628 174.600 0.027 0.000 1.327 125 S CA -0.203 57.995 58.200 -0.004 0.000 1.055 125 S CB 0.654 63.848 63.200 -0.009 0.000 0.868 125 S HN 0.083 nan 8.310 nan 0.000 0.506 126 R N 2.502 123.024 120.500 0.038 0.000 2.552 126 R HA 0.260 4.598 4.340 -0.005 0.000 0.314 126 R C 0.579 176.908 176.300 0.048 0.000 1.041 126 R CA 0.006 56.147 56.100 0.069 0.000 1.076 126 R CB 0.276 30.614 30.300 0.063 0.000 1.290 126 R HN 0.533 nan 8.270 nan 0.000 0.563 127 R N 0.369 120.884 120.500 0.025 0.000 2.629 127 R HA 0.281 4.618 4.340 -0.005 0.000 0.408 127 R C -0.310 175.976 176.300 -0.024 0.000 1.057 127 R CA -0.157 55.942 56.100 -0.002 0.000 1.119 127 R CB 0.697 30.988 30.300 -0.015 0.000 1.403 127 R HN 0.069 nan 8.270 nan 0.000 0.576 128 I N 2.240 122.817 120.570 0.012 0.000 2.278 128 I HA 0.202 4.369 4.170 -0.005 0.000 0.300 128 I C -0.199 175.915 176.117 -0.004 0.000 1.174 128 I CA 0.355 61.673 61.300 0.029 0.000 1.347 128 I CB -0.103 37.963 38.000 0.110 0.000 1.473 128 I HN 0.027 nan 8.210 nan 0.000 0.595 129 I N 5.006 125.484 120.570 -0.153 0.000 2.730 129 I HA 0.494 4.661 4.170 -0.005 0.000 0.298 129 I C -0.661 175.145 176.117 -0.517 0.000 1.089 129 I CA -0.974 60.089 61.300 -0.396 0.000 1.041 129 I CB 2.920 40.632 38.000 -0.480 0.000 1.235 129 I HN -0.011 nan 8.210 nan 0.000 0.423 130 V N 3.386 122.781 119.914 -0.864 0.000 2.483 130 V HA 0.444 4.561 4.120 -0.005 0.000 0.297 130 V C -0.440 175.168 176.094 -0.811 0.000 1.027 130 V CA -0.440 61.325 62.300 -0.891 0.000 0.855 130 V CB 1.767 32.764 31.823 -1.377 0.000 0.995 130 V HN 0.743 nan 8.190 nan 0.000 0.424 131 S N 3.178 118.679 115.700 -0.332 0.000 2.513 131 S HA 0.770 5.237 4.470 -0.005 0.000 0.299 131 S C 0.551 175.426 174.600 0.458 0.000 1.087 131 S CA 0.262 58.503 58.200 0.069 0.000 1.012 131 S CB 1.951 65.264 63.200 0.187 0.000 1.044 131 S HN 0.997 nan 8.310 nan 0.000 0.485 132 A N 4.077 127.261 122.820 0.607 0.000 2.431 132 A HA 0.271 4.588 4.320 -0.005 0.000 0.239 132 A C 0.381 178.224 177.584 0.432 0.000 1.230 132 A CA -0.485 51.894 52.037 0.570 0.000 0.928 132 A CB 0.018 19.387 19.000 0.616 0.000 1.006 132 A HN 0.858 nan 8.150 nan 0.000 0.520 133 W N 2.426 123.949 121.300 0.372 0.000 1.836 133 W HA 0.210 4.867 4.660 -0.005 0.000 0.449 133 W C -0.560 176.094 176.519 0.225 0.000 0.787 133 W CA -0.500 56.993 57.345 0.248 0.000 1.729 133 W CB 0.055 29.666 29.460 0.252 0.000 1.802 133 W HN 0.224 nan 8.180 nan 0.000 0.257 134 N N 3.457 121.991 118.700 -0.275 0.000 2.521 134 N HA 0.027 4.765 4.740 -0.005 0.000 0.236 134 N C 0.972 176.181 175.510 -0.501 0.000 1.067 134 N CA 0.039 52.758 53.050 -0.552 0.000 0.939 134 N CB 1.043 38.919 38.487 -1.017 0.000 1.201 134 N HN 0.119 nan 8.380 nan 0.000 0.511 135 V N 3.133 122.871 119.914 -0.294 0.000 2.278 135 V HA -0.242 3.875 4.120 -0.005 0.000 0.251 135 V C 2.292 178.254 176.094 -0.220 0.000 1.062 135 V CA 2.385 64.544 62.300 -0.235 0.000 1.038 135 V CB -0.970 30.862 31.823 0.015 0.000 0.646 135 V HN 0.718 nan 8.190 nan 0.000 0.447 136 G N -1.111 107.571 108.800 -0.197 0.000 2.509 136 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.218 136 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.218 136 G C 1.269 176.041 174.900 -0.212 0.000 1.124 136 G CA 0.556 45.553 45.100 -0.173 0.000 0.776 136 G HN 0.616 nan 8.290 nan 0.000 0.547 137 E N -0.465 119.557 120.200 -0.297 0.000 2.526 137 E HA 0.228 4.575 4.350 -0.005 0.000 0.208 137 E C 2.025 178.455 176.600 -0.283 0.000 0.997 137 E CA -0.369 55.864 56.400 -0.279 0.000 0.961 137 E CB 0.327 29.830 29.700 -0.327 0.000 1.030 137 E HN 0.340 nan 8.360 nan 0.000 0.483 138 L N 1.339 122.365 121.223 -0.328 0.000 2.043 138 L HA -0.227 4.110 4.340 -0.005 0.000 0.212 138 L C 1.714 178.456 176.870 -0.213 0.000 1.075 138 L CA 1.229 55.862 54.840 -0.345 0.000 0.752 138 L CB -0.320 41.491 42.059 -0.413 0.000 0.891 138 L HN 0.055 nan 8.230 nan 0.000 0.432 139 D N 0.085 120.393 120.400 -0.153 0.000 2.263 139 D HA -0.150 4.487 4.640 -0.005 0.000 0.208 139 D C 2.000 178.251 176.300 -0.081 0.000 0.971 139 D CA 1.136 55.080 54.000 -0.093 0.000 0.867 139 D CB 0.001 40.761 40.800 -0.068 0.000 0.929 139 D HN 0.289 nan 8.370 nan 0.000 0.492 140 K N -0.635 119.701 120.400 -0.107 0.000 2.379 140 K HA 0.175 4.492 4.320 -0.005 0.000 0.194 140 K C 0.821 177.369 176.600 -0.088 0.000 1.031 140 K CA 0.053 56.288 56.287 -0.086 0.000 1.037 140 K CB 0.344 32.787 32.500 -0.096 0.000 0.824 140 K HN 0.095 nan 8.250 nan 0.000 0.516 141 M N 0.069 119.594 119.600 -0.126 0.000 2.242 141 M HA 0.144 4.621 4.480 -0.005 0.000 0.344 141 M C 1.261 177.523 176.300 -0.064 0.000 1.140 141 M CA -0.244 54.977 55.300 -0.131 0.000 1.160 141 M CB 1.264 33.733 32.600 -0.218 0.000 1.491 141 M HN 0.081 nan 8.290 nan 0.000 0.459 142 A N 3.795 126.604 122.820 -0.018 0.000 2.024 142 A HA 0.079 4.396 4.320 -0.005 0.000 0.220 142 A C 0.649 178.223 177.584 -0.017 0.000 1.164 142 A CA 1.246 53.334 52.037 0.085 0.000 0.643 142 A CB -0.470 18.661 19.000 0.218 0.000 0.806 142 A HN 0.798 nan 8.150 nan 0.000 0.451 143 L N -6.267 114.864 121.223 -0.154 0.000 2.672 143 L HA 0.769 5.106 4.340 -0.005 0.000 0.256 143 L C -0.433 176.320 176.870 -0.194 0.000 0.946 143 L CA -0.879 53.826 54.840 -0.225 0.000 0.889 143 L CB 1.336 43.062 42.059 -0.555 0.000 1.441 143 L HN 0.059 nan 8.230 nan 0.000 0.418 144 A N 2.364 125.115 122.820 -0.114 0.000 2.477 144 A HA 0.626 4.943 4.320 -0.005 0.000 0.246 144 A C -2.180 175.403 177.584 -0.001 0.000 1.078 144 A CA -1.089 50.887 52.037 -0.103 0.000 0.770 144 A CB -0.607 18.427 19.000 0.055 0.000 1.011 144 A HN 0.610 nan 8.150 nan 0.000 0.494 145 P HA 0.038 nan 4.420 nan 0.000 0.261 145 P C 0.420 177.915 177.300 0.325 0.000 1.183 145 P CA -0.111 62.970 63.100 -0.031 0.000 0.761 145 P CB 0.511 32.187 31.700 -0.039 0.000 0.785 146 C N 2.455 121.948 119.300 0.322 0.000 2.631 146 C HA -0.046 4.411 4.460 -0.005 0.000 0.283 146 C C 1.338 176.565 174.990 0.394 0.000 1.295 146 C CA 0.643 59.873 59.018 0.353 0.000 1.697 146 C CB -1.852 26.117 27.740 0.382 0.000 2.128 146 C HN 0.691 nan 8.230 nan 0.000 0.503 147 H N 0.159 119.535 119.070 0.510 0.000 3.291 147 H HA 0.490 5.044 4.556 -0.004 0.000 0.256 147 H C 0.620 176.326 175.328 0.630 0.000 1.315 147 H CA 0.338 56.643 56.048 0.429 0.000 1.521 147 H CB 0.114 30.063 29.762 0.313 0.000 1.621 147 H HN 0.347 nan 8.280 nan 0.000 0.498 148 A N 3.549 126.719 122.820 0.583 0.000 2.081 148 A HA 0.169 4.486 4.320 -0.005 0.000 0.214 148 A C 0.029 178.044 177.584 0.720 0.000 1.158 148 A CA 0.229 52.656 52.037 0.650 0.000 0.724 148 A CB 0.068 19.388 19.000 0.533 0.000 0.826 148 A HN 0.624 nan 8.150 nan 0.000 0.463 149 F N -0.076 120.149 119.950 0.459 0.000 2.622 149 F HA 0.516 5.040 4.527 -0.005 0.000 0.318 149 F C -1.962 174.046 175.800 0.347 0.000 1.135 149 F CA -1.898 56.291 58.000 0.315 0.000 1.015 149 F CB 1.216 40.301 39.000 0.142 0.000 1.275 149 F HN 0.137 nan 8.300 nan 0.000 0.457 150 F N 3.156 122.988 119.950 -0.197 0.000 2.601 150 F HA 0.698 5.222 4.527 -0.004 0.000 0.309 150 F C -1.448 174.102 175.800 -0.416 0.000 1.089 150 F CA -1.021 56.846 58.000 -0.222 0.000 0.940 150 F CB 1.656 40.541 39.000 -0.192 0.000 1.273 150 F HN 0.627 nan 8.300 nan 0.000 0.450 151 Q N 2.129 121.797 119.800 -0.219 0.000 2.375 151 Q HA 0.618 4.955 4.340 -0.005 0.000 0.271 151 Q C -2.142 173.713 176.000 -0.242 0.000 1.074 151 Q CA -0.621 55.048 55.803 -0.224 0.000 0.808 151 Q CB 2.195 30.903 28.738 -0.050 0.000 1.327 151 Q HN 0.709 nan 8.270 nan 0.000 0.441 152 F N 2.011 122.005 119.950 0.074 0.000 2.440 152 F HA 0.568 5.092 4.527 -0.005 0.000 0.328 152 F C -0.695 175.216 175.800 0.185 0.000 1.070 152 F CA -0.446 57.633 58.000 0.131 0.000 1.011 152 F CB 1.349 40.396 39.000 0.078 0.000 1.226 152 F HN 0.532 nan 8.300 nan 0.000 0.491 153 Y N 0.714 121.159 120.300 0.242 0.000 2.436 153 Y HA 0.633 5.180 4.550 -0.005 0.000 0.327 153 Y C -2.047 173.920 175.900 0.112 0.000 1.138 153 Y CA -1.037 57.139 58.100 0.128 0.000 1.042 153 Y CB 1.377 39.885 38.460 0.080 0.000 1.302 153 Y HN 0.340 nan 8.280 nan 0.000 0.439 154 V N 4.852 124.528 119.914 -0.397 0.000 2.540 154 V HA 0.970 5.087 4.120 -0.005 0.000 0.302 154 V C -0.708 175.088 176.094 -0.497 0.000 1.035 154 V CA -0.214 61.909 62.300 -0.296 0.000 0.873 154 V CB 1.291 33.023 31.823 -0.153 0.000 0.992 154 V HN 0.980 nan 8.190 nan 0.000 0.428 155 A N 2.795 125.455 122.820 -0.267 0.000 2.491 155 A HA 0.677 4.994 4.320 -0.005 0.000 0.293 155 A C -0.417 177.142 177.584 -0.042 0.000 1.047 155 A CA -0.474 51.459 52.037 -0.174 0.000 0.735 155 A CB 1.024 19.957 19.000 -0.112 0.000 1.281 155 A HN 0.835 nan 8.150 nan 0.000 0.398 156 D N 1.622 122.002 120.400 -0.033 0.000 2.723 156 D HA -0.186 4.451 4.640 -0.005 0.000 0.236 156 D C 1.167 177.465 176.300 -0.003 0.000 1.138 156 D CA 2.770 56.766 54.000 -0.007 0.000 0.676 156 D CB -1.246 39.563 40.800 0.015 0.000 1.069 156 D HN 2.244 nan 8.370 nan 0.000 0.430 157 G N -0.386 108.404 108.800 -0.017 0.000 2.166 157 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.260 157 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.260 157 G C 0.204 175.107 174.900 0.005 0.000 0.986 157 G CA 0.948 46.042 45.100 -0.009 0.000 0.683 157 G HN 0.485 nan 8.290 nan 0.000 0.527 158 K N -0.442 119.967 120.400 0.015 0.000 2.244 158 K HA 0.606 4.923 4.320 -0.005 0.000 0.260 158 K C -0.690 175.950 176.600 0.066 0.000 0.951 158 K CA -1.054 55.259 56.287 0.044 0.000 0.826 158 K CB 2.394 34.933 32.500 0.066 0.000 1.108 158 K HN 0.103 nan 8.250 nan 0.000 0.433 159 L N 2.032 123.305 121.223 0.083 0.000 2.265 159 L HA 0.288 4.625 4.340 -0.005 0.000 0.288 159 L C -0.653 176.348 176.870 0.219 0.000 1.058 159 L CA 0.415 55.340 54.840 0.142 0.000 0.809 159 L CB 1.266 43.392 42.059 0.112 0.000 1.179 159 L HN 0.501 nan 8.230 nan 0.000 0.429 160 S N 3.488 119.371 115.700 0.305 0.000 2.664 160 S HA 0.728 5.195 4.470 -0.005 0.000 0.304 160 S C -1.254 173.529 174.600 0.305 0.000 1.099 160 S CA -0.586 57.788 58.200 0.290 0.000 1.003 160 S CB 1.636 65.000 63.200 0.273 0.000 1.092 160 S HN 0.839 nan 8.310 nan 0.000 0.525 161 C N 1.826 121.254 119.300 0.213 0.000 2.782 161 C HA 0.663 5.120 4.460 -0.005 0.000 0.328 161 C C -1.340 173.667 174.990 0.027 0.000 1.145 161 C CA -0.365 58.692 59.018 0.065 0.000 1.358 161 C CB 1.045 28.833 27.740 0.080 0.000 1.841 161 C HN 0.968 nan 8.230 nan 0.000 0.477 162 Q N 3.770 123.530 119.800 -0.066 0.000 2.330 162 Q HA 0.719 5.056 4.340 -0.005 0.000 0.269 162 Q C -1.640 174.327 176.000 -0.055 0.000 1.022 162 Q CA -0.617 55.114 55.803 -0.121 0.000 0.796 162 Q CB 1.767 30.440 28.738 -0.108 0.000 1.271 162 Q HN 0.801 nan 8.270 nan 0.000 0.450 163 L N 4.282 125.417 121.223 -0.146 0.000 2.317 163 L HA 0.486 4.823 4.340 -0.005 0.000 0.281 163 L C -1.911 174.854 176.870 -0.176 0.000 1.024 163 L CA -0.505 54.274 54.840 -0.102 0.000 0.810 163 L CB 1.412 43.340 42.059 -0.218 0.000 1.240 163 L HN 0.711 nan 8.230 nan 0.000 0.427 164 Y N 3.989 124.237 120.300 -0.087 0.000 2.342 164 Y HA 0.462 5.009 4.550 -0.004 0.000 0.338 164 Y C -0.507 175.327 175.900 -0.110 0.000 0.965 164 Y CA -0.229 57.766 58.100 -0.174 0.000 1.159 164 Y CB 1.021 39.432 38.460 -0.083 0.000 1.157 164 Y HN 0.729 nan 8.280 nan 0.000 0.486 165 Q N 6.724 126.126 119.800 -0.663 0.000 2.372 165 Q HA 0.265 4.602 4.340 -0.005 0.000 0.259 165 Q C 0.883 176.670 176.000 -0.356 0.000 0.993 165 Q CA -0.675 54.980 55.803 -0.248 0.000 0.854 165 Q CB 0.901 29.614 28.738 -0.041 0.000 1.231 165 Q HN 0.971 nan 8.270 nan 0.000 0.462 166 R N 1.520 122.010 120.500 -0.018 0.000 2.096 166 R HA 0.024 4.361 4.340 -0.005 0.000 0.235 166 R C 0.399 176.781 176.300 0.136 0.000 1.127 166 R CA 0.975 57.127 56.100 0.087 0.000 0.968 166 R CB 0.123 30.512 30.300 0.149 0.000 0.861 166 R HN 0.315 nan 8.270 nan 0.000 0.440 167 S N -0.871 114.947 115.700 0.196 0.000 2.541 167 S HA 0.506 4.973 4.470 -0.005 0.000 0.280 167 S C -1.678 173.079 174.600 0.263 0.000 1.112 167 S CA -0.738 57.630 58.200 0.280 0.000 0.925 167 S CB 2.041 65.442 63.200 0.335 0.000 1.067 167 S HN 0.389 nan 8.310 nan 0.000 0.479 168 C N 4.422 123.804 119.300 0.137 0.000 2.599 168 C HA 0.536 4.994 4.460 -0.005 0.000 0.354 168 C C -1.249 173.513 174.990 -0.380 0.000 1.092 168 C CA -0.659 58.386 59.018 0.045 0.000 1.280 168 C CB 0.699 28.603 27.740 0.272 0.000 1.829 168 C HN 0.960 nan 8.230 nan 0.000 0.454 169 D N 4.411 124.757 120.400 -0.090 0.000 2.393 169 D HA 0.181 4.818 4.640 -0.005 0.000 0.232 169 D C 1.193 177.533 176.300 0.066 0.000 1.192 169 D CA 0.085 54.104 54.000 0.032 0.000 0.882 169 D CB 1.381 42.415 40.800 0.391 0.000 1.038 169 D HN 0.478 nan 8.370 nan 0.000 0.499 170 V N 4.643 124.554 119.914 -0.005 0.000 2.332 170 V HA -0.240 3.878 4.120 -0.005 0.000 0.248 170 V C 2.010 178.178 176.094 0.123 0.000 1.055 170 V CA 1.442 63.744 62.300 0.003 0.000 1.038 170 V CB -0.759 31.004 31.823 -0.100 0.000 0.651 170 V HN 0.537 nan 8.190 nan 0.000 0.450 171 F N -0.388 119.614 119.950 0.087 0.000 2.074 171 F HA -0.068 4.455 4.527 -0.007 0.000 0.293 171 F C 2.012 177.825 175.800 0.022 0.000 1.116 171 F CA 1.656 59.709 58.000 0.089 0.000 1.212 171 F CB -0.172 38.885 39.000 0.096 0.000 0.998 171 F HN 0.023 nan 8.300 nan 0.000 0.471 172 L N -0.173 121.133 121.223 0.139 0.000 2.102 172 L HA 0.199 4.536 4.340 -0.005 0.000 0.202 172 L C 2.496 179.349 176.870 -0.028 0.000 1.076 172 L CA 1.985 56.842 54.840 0.029 0.000 0.761 172 L CB -1.406 40.815 42.059 0.270 0.000 0.921 172 L HN 0.250 nan 8.230 nan 0.000 0.444 173 G N -1.480 107.381 108.800 0.103 0.000 2.441 173 G HA2 -0.140 3.817 3.960 -0.005 0.000 0.212 173 G HA3 -0.140 3.817 3.960 -0.005 0.000 0.212 173 G C 1.527 176.455 174.900 0.046 0.000 1.164 173 G CA 0.501 45.698 45.100 0.162 0.000 0.811 173 G HN 0.263 nan 8.290 nan 0.000 0.535 174 L N 1.830 123.036 121.223 -0.028 0.000 2.013 174 L HA 0.002 4.339 4.340 -0.005 0.000 0.212 174 L C -0.001 176.708 176.870 -0.269 0.000 1.073 174 L CA 2.043 56.811 54.840 -0.120 0.000 0.753 174 L CB -1.000 40.978 42.059 -0.134 0.000 0.890 174 L HN 0.097 nan 8.230 nan 0.000 0.432 175 P HA -0.171 nan 4.420 nan 0.000 0.216 175 P C 1.425 178.487 177.300 -0.397 0.000 1.150 175 P CA 1.577 64.282 63.100 -0.658 0.000 0.843 175 P CB -0.133 31.014 31.700 -0.922 0.000 0.787 176 F N -0.548 119.307 119.950 -0.158 0.000 2.187 176 F HA -0.048 4.476 4.527 -0.005 0.000 0.295 176 F C 1.976 177.739 175.800 -0.063 0.000 1.091 176 F CA 0.945 58.889 58.000 -0.094 0.000 1.308 176 F CB -1.957 37.022 39.000 -0.035 0.000 1.030 176 F HN -0.059 nan 8.300 nan 0.000 0.487 177 N N 0.566 119.366 118.700 0.167 0.000 2.166 177 N HA -0.156 4.581 4.740 -0.005 0.000 0.186 177 N C 1.882 177.464 175.510 0.120 0.000 1.019 177 N CA 1.349 54.503 53.050 0.173 0.000 0.856 177 N CB -0.265 38.374 38.487 0.253 0.000 0.993 177 N HN 0.179 nan 8.380 nan 0.000 0.426 178 I N 0.896 121.447 120.570 -0.031 0.000 2.202 178 I HA -0.228 3.939 4.170 -0.005 0.000 0.242 178 I C 2.468 178.353 176.117 -0.388 0.000 1.091 178 I CA 0.892 62.095 61.300 -0.162 0.000 1.368 178 I CB -0.417 37.380 38.000 -0.337 0.000 1.058 178 I HN 0.166 nan 8.210 nan 0.000 0.410 179 A N -0.139 122.499 122.820 -0.303 0.000 1.933 179 A HA -0.243 4.074 4.320 -0.005 0.000 0.218 179 A C 2.493 179.998 177.584 -0.132 0.000 1.175 179 A CA 2.226 54.105 52.037 -0.262 0.000 0.628 179 A CB -0.814 18.159 19.000 -0.044 0.000 0.814 179 A HN 0.409 nan 8.150 nan 0.000 0.444 180 S N -1.614 114.020 115.700 -0.110 0.000 2.353 180 S HA -0.194 4.273 4.470 -0.005 0.000 0.222 180 S C 1.919 176.326 174.600 -0.322 0.000 1.035 180 S CA 1.778 59.880 58.200 -0.163 0.000 1.025 180 S CB -0.526 62.607 63.200 -0.112 0.000 0.902 180 S HN 0.611 nan 8.310 nan 0.000 0.440 181 Y N 1.449 121.539 120.300 -0.350 0.000 2.314 181 Y HA 0.181 4.728 4.550 -0.006 0.000 0.293 181 Y C 2.652 178.219 175.900 -0.554 0.000 1.129 181 Y CA 0.679 58.493 58.100 -0.476 0.000 1.201 181 Y CB -0.682 37.435 38.460 -0.571 0.000 0.999 181 Y HN 0.375 nan 8.280 nan 0.000 0.541 182 A N -0.185 122.284 122.820 -0.587 0.000 1.972 182 A HA -0.143 4.174 4.320 -0.005 0.000 0.219 182 A C 2.232 179.865 177.584 0.081 0.000 1.169 182 A CA 1.277 53.085 52.037 -0.381 0.000 0.635 182 A CB -0.928 17.688 19.000 -0.640 0.000 0.810 182 A HN 0.486 nan 8.150 nan 0.000 0.446 183 L N -1.237 120.028 121.223 0.069 0.000 2.027 183 L HA -0.155 4.182 4.340 -0.005 0.000 0.206 183 L C 2.534 179.397 176.870 -0.011 0.000 1.074 183 L CA 1.256 56.127 54.840 0.052 0.000 0.745 183 L CB -0.363 41.582 42.059 -0.190 0.000 0.898 183 L HN 0.478 nan 8.230 nan 0.000 0.433 184 L N -0.588 120.581 121.223 -0.089 0.000 2.042 184 L HA -0.204 4.133 4.340 -0.005 0.000 0.210 184 L C 2.335 179.246 176.870 0.070 0.000 1.076 184 L CA 1.667 56.477 54.840 -0.049 0.000 0.749 184 L CB -0.388 41.605 42.059 -0.110 0.000 0.893 184 L HN -0.035 nan 8.230 nan 0.000 0.432 185 V N -0.659 119.324 119.914 0.115 0.000 2.343 185 V HA -0.328 3.789 4.120 -0.005 0.000 0.247 185 V C 2.544 178.682 176.094 0.072 0.000 1.051 185 V CA 1.999 64.399 62.300 0.166 0.000 1.036 185 V CB -1.014 30.889 31.823 0.133 0.000 0.654 185 V HN 0.565 nan 8.190 nan 0.000 0.451 186 H N -0.699 118.418 119.070 0.078 0.000 2.353 186 H HA -0.101 4.452 4.556 -0.005 0.000 0.300 186 H C 2.392 177.748 175.328 0.046 0.000 1.090 186 H CA 2.049 58.145 56.048 0.079 0.000 1.327 186 H CB -0.090 29.732 29.762 0.099 0.000 1.383 186 H HN 0.387 nan 8.280 nan 0.000 0.508 187 M N -0.405 119.252 119.600 0.096 0.000 2.086 187 M HA -0.182 4.295 4.480 -0.005 0.000 0.261 187 M C 2.507 178.804 176.300 -0.005 0.000 1.067 187 M CA 1.363 56.624 55.300 -0.065 0.000 1.116 187 M CB -0.119 32.269 32.600 -0.354 0.000 1.348 187 M HN 0.133 nan 8.290 nan 0.000 0.407 188 M N 0.188 119.771 119.600 -0.029 0.000 2.080 188 M HA -0.151 4.326 4.480 -0.005 0.000 0.260 188 M C 2.562 178.828 176.300 -0.056 0.000 1.068 188 M CA 2.017 57.264 55.300 -0.088 0.000 1.109 188 M CB -1.454 31.033 32.600 -0.189 0.000 1.342 188 M HN 0.388 nan 8.290 nan 0.000 0.405 189 A N -0.281 122.531 122.820 -0.012 0.000 1.908 189 A HA -0.254 4.063 4.320 -0.005 0.000 0.218 189 A C 2.146 179.744 177.584 0.023 0.000 1.181 189 A CA 2.121 54.158 52.037 -0.000 0.000 0.627 189 A CB -0.931 18.069 19.000 0.000 0.000 0.818 189 A HN 0.648 nan 8.150 nan 0.000 0.445 190 Q N -1.196 118.644 119.800 0.066 0.000 2.050 190 Q HA -0.234 4.103 4.340 -0.005 0.000 0.202 190 Q C 2.130 178.166 176.000 0.059 0.000 0.980 190 Q CA 1.638 57.493 55.803 0.087 0.000 0.840 190 Q CB -0.161 28.672 28.738 0.158 0.000 0.898 190 Q HN 0.622 nan 8.270 nan 0.000 0.424 191 Q N -0.689 119.147 119.800 0.061 0.000 2.226 191 Q HA -0.103 4.234 4.340 -0.005 0.000 0.204 191 Q C 1.717 177.705 176.000 -0.020 0.000 0.975 191 Q CA 0.972 56.788 55.803 0.021 0.000 0.866 191 Q CB -0.023 28.722 28.738 0.011 0.000 0.915 191 Q HN 0.454 nan 8.270 nan 0.000 0.440 192 C N 0.679 119.960 119.300 -0.031 0.000 2.855 192 C HA 0.119 4.576 4.460 -0.005 0.000 0.279 192 C C 0.068 175.042 174.990 -0.027 0.000 1.270 192 C CA -0.677 58.315 59.018 -0.044 0.000 1.702 192 C CB -0.459 27.236 27.740 -0.074 0.000 1.949 192 C HN 0.454 nan 8.230 nan 0.000 0.618 193 D N 1.157 121.551 120.400 -0.011 0.000 2.699 193 D HA -0.141 4.496 4.640 -0.005 0.000 0.239 193 D C -0.437 175.861 176.300 -0.004 0.000 1.136 193 D CA 0.878 54.875 54.000 -0.004 0.000 0.668 193 D CB -0.947 39.848 40.800 -0.009 0.000 1.060 193 D HN 0.470 nan 8.370 nan 0.000 0.429 194 L N -0.187 121.036 121.223 -0.001 0.000 2.333 194 L HA 0.402 4.739 4.340 -0.005 0.000 0.263 194 L C 0.842 177.720 176.870 0.013 0.000 1.014 194 L CA -0.989 53.852 54.840 0.001 0.000 0.820 194 L CB 1.916 43.971 42.059 -0.007 0.000 1.352 194 L HN -0.229 nan 8.230 nan 0.000 0.421 195 E N 0.857 121.067 120.200 0.017 0.000 2.314 195 E HA 0.309 4.656 4.350 -0.005 0.000 0.262 195 E C -0.739 175.869 176.600 0.012 0.000 1.093 195 E CA -0.415 55.999 56.400 0.023 0.000 0.908 195 E CB 1.996 31.715 29.700 0.031 0.000 1.091 195 E HN 0.341 nan 8.360 nan 0.000 0.425 196 V N -0.775 119.131 119.914 -0.014 0.000 2.649 196 V HA 0.690 4.807 4.120 -0.005 0.000 0.292 196 V C 0.627 176.734 176.094 0.022 0.000 1.055 196 V CA 0.069 62.336 62.300 -0.055 0.000 1.023 196 V CB 1.089 32.754 31.823 -0.263 0.000 0.992 196 V HN 0.694 nan 8.190 nan 0.000 0.480 197 G N 2.686 111.525 108.800 0.066 0.000 3.345 197 G HA2 0.392 4.349 3.960 -0.005 0.000 0.202 197 G HA3 0.392 4.349 3.960 -0.005 0.000 0.202 197 G C -0.621 174.355 174.900 0.125 0.000 1.740 197 G CA -0.257 44.905 45.100 0.104 0.000 0.806 197 G HN 0.699 nan 8.290 nan 0.000 0.718 198 D N -0.438 120.052 120.400 0.149 0.000 2.272 198 D HA 0.497 5.134 4.640 -0.005 0.000 0.247 198 D C -1.522 174.923 176.300 0.241 0.000 0.990 198 D CA -0.254 53.845 54.000 0.164 0.000 0.931 198 D CB 2.465 43.318 40.800 0.087 0.000 1.195 198 D HN 0.053 nan 8.370 nan 0.000 0.477 199 F N 1.636 121.674 119.950 0.148 0.000 2.427 199 F HA 0.372 4.896 4.527 -0.006 0.000 0.348 199 F C -1.198 174.730 175.800 0.212 0.000 1.125 199 F CA -0.884 57.217 58.000 0.167 0.000 0.989 199 F CB 0.938 40.042 39.000 0.173 0.000 1.165 199 F HN -0.036 nan 8.300 nan 0.000 0.442 200 V N 6.727 126.339 119.914 -0.504 0.000 2.370 200 V HA 0.158 4.275 4.120 -0.005 0.000 0.283 200 V C -0.989 174.706 176.094 -0.665 0.000 1.023 200 V CA -0.719 61.316 62.300 -0.442 0.000 0.857 200 V CB 1.082 32.746 31.823 -0.264 0.000 0.985 200 V HN 0.825 nan 8.190 nan 0.000 0.443 201 W N 4.673 125.602 121.300 -0.620 0.000 2.349 201 W HA 0.634 5.292 4.660 -0.002 0.000 0.309 201 W C -0.142 176.226 176.519 -0.253 0.000 1.083 201 W CA -0.091 56.994 57.345 -0.433 0.000 1.224 201 W CB 1.516 30.885 29.460 -0.153 0.000 1.256 201 W HN 0.534 nan 8.180 nan 0.000 0.461 202 T N 5.110 119.034 114.554 -1.049 0.000 2.812 202 T HA 0.634 4.981 4.350 -0.005 0.000 0.282 202 T C -0.119 173.609 174.700 -1.621 0.000 0.990 202 T CA -0.498 61.005 62.100 -0.995 0.000 0.960 202 T CB 1.313 69.864 68.868 -0.527 0.000 0.948 202 T HN 0.582 nan 8.240 nan 0.000 0.438 203 G N 0.912 108.834 108.800 -1.463 0.000 2.481 203 G HA2 0.641 4.598 3.960 -0.005 0.000 0.315 203 G HA3 0.641 4.598 3.960 -0.005 0.000 0.315 203 G C 0.436 174.914 174.900 -0.703 0.000 1.231 203 G CA -0.548 43.857 45.100 -1.158 0.000 0.968 203 G HN 0.795 nan 8.290 nan 0.000 0.482 204 G N -0.435 108.055 108.800 -0.517 0.000 2.722 204 G HA2 0.169 4.126 3.960 -0.005 0.000 0.201 204 G HA3 0.169 4.126 3.960 -0.005 0.000 0.201 204 G C -0.053 174.899 174.900 0.086 0.000 1.926 204 G CA 0.090 45.028 45.100 -0.269 0.000 0.872 204 G HN 0.561 nan 8.290 nan 0.000 0.581 205 D N 1.649 122.259 120.400 0.350 0.000 2.383 205 D HA 0.241 4.878 4.640 -0.005 0.000 0.245 205 D C -0.388 176.113 176.300 0.336 0.000 1.263 205 D CA 0.124 54.365 54.000 0.401 0.000 0.936 205 D CB -0.099 40.909 40.800 0.347 0.000 1.053 205 D HN -0.030 nan 8.370 nan 0.000 0.507 206 T N 5.607 120.302 114.554 0.235 0.000 2.744 206 T HA 0.312 4.659 4.350 -0.005 0.000 0.291 206 T C 0.042 174.792 174.700 0.084 0.000 0.957 206 T CA -0.594 61.573 62.100 0.112 0.000 1.002 206 T CB 0.772 69.727 68.868 0.146 0.000 0.919 206 T HN 0.450 nan 8.240 nan 0.000 0.468 207 H N 1.515 120.605 119.070 0.034 0.000 2.990 207 H HA 0.666 5.219 4.556 -0.005 0.000 0.343 207 H C -1.776 173.522 175.328 -0.050 0.000 1.270 207 H CA -1.388 54.630 56.048 -0.049 0.000 1.118 207 H CB 1.150 30.835 29.762 -0.128 0.000 1.861 207 H HN 0.359 nan 8.280 nan 0.000 0.544 208 L N 1.809 123.070 121.223 0.063 0.000 2.381 208 L HA 0.305 4.642 4.340 -0.005 0.000 0.274 208 L C -0.989 175.863 176.870 -0.030 0.000 0.988 208 L CA -0.957 53.925 54.840 0.071 0.000 0.824 208 L CB 1.776 43.853 42.059 0.031 0.000 1.263 208 L HN 0.498 nan 8.230 nan 0.000 0.410 209 Y N 0.868 121.186 120.300 0.030 0.000 2.411 209 Y HA -0.071 4.476 4.550 -0.006 0.000 0.333 209 Y C 1.797 177.601 175.900 -0.158 0.000 1.186 209 Y CA 0.504 58.518 58.100 -0.144 0.000 1.381 209 Y CB 1.274 39.483 38.460 -0.418 0.000 1.273 209 Y HN 0.738 nan 8.280 nan 0.000 0.546 210 S N 0.522 116.230 115.700 0.014 0.000 2.400 210 S HA -0.236 4.231 4.470 -0.005 0.000 0.232 210 S C 1.135 175.737 174.600 0.003 0.000 1.025 210 S CA 1.391 59.593 58.200 0.002 0.000 0.993 210 S CB -0.401 62.803 63.200 0.007 0.000 0.808 210 S HN 0.841 nan 8.310 nan 0.000 0.478 211 N N 0.809 119.496 118.700 -0.022 0.000 2.362 211 N HA -0.009 4.728 4.740 -0.005 0.000 0.211 211 N C 0.174 175.745 175.510 0.101 0.000 1.170 211 N CA 0.076 53.131 53.050 0.008 0.000 0.828 211 N CB -0.819 37.668 38.487 0.000 0.000 1.034 211 N HN 0.700 nan 8.380 nan 0.000 0.475 212 H N -0.883 118.151 119.070 -0.059 0.000 2.785 212 H HA 0.285 4.839 4.556 -0.004 0.000 0.268 212 H C 1.082 176.251 175.328 -0.264 0.000 1.153 212 H CA -0.590 55.322 56.048 -0.225 0.000 1.111 212 H CB 0.697 30.298 29.762 -0.268 0.000 1.633 212 H HN -0.003 nan 8.280 nan 0.000 0.576 213 M N 0.711 120.295 119.600 -0.027 0.000 2.080 213 M HA -0.151 4.326 4.480 -0.005 0.000 0.260 213 M C 1.280 177.566 176.300 -0.023 0.000 1.068 213 M CA 1.418 56.678 55.300 -0.066 0.000 1.109 213 M CB -0.500 32.127 32.600 0.046 0.000 1.342 213 M HN 0.321 nan 8.290 nan 0.000 0.405 214 D N 0.025 120.450 120.400 0.041 0.000 2.117 214 D HA -0.168 4.469 4.640 -0.005 0.000 0.197 214 D C 2.110 178.403 176.300 -0.010 0.000 0.987 214 D CA 1.190 55.234 54.000 0.073 0.000 0.829 214 D CB -0.315 40.504 40.800 0.032 0.000 0.961 214 D HN 0.372 nan 8.370 nan 0.000 0.460 215 Q N -0.081 119.623 119.800 -0.159 0.000 2.124 215 Q HA -0.056 4.281 4.340 -0.005 0.000 0.202 215 Q C 2.216 178.116 176.000 -0.166 0.000 0.977 215 Q CA 1.375 57.030 55.803 -0.248 0.000 0.850 215 Q CB -0.429 27.892 28.738 -0.694 0.000 0.901 215 Q HN 0.201 nan 8.270 nan 0.000 0.429 216 T N -0.552 113.844 114.554 -0.262 0.000 2.737 216 T HA -0.137 4.210 4.350 -0.005 0.000 0.265 216 T C 1.296 175.934 174.700 -0.102 0.000 1.038 216 T CA 1.568 63.584 62.100 -0.139 0.000 1.144 216 T CB -0.358 68.359 68.868 -0.252 0.000 0.866 216 T HN 0.433 nan 8.240 nan 0.000 0.434 217 H N 0.313 119.371 119.070 -0.021 0.000 2.387 217 H HA 0.007 4.559 4.556 -0.006 0.000 0.299 217 H C 2.143 177.468 175.328 -0.005 0.000 1.090 217 H CA 1.099 57.138 56.048 -0.014 0.000 1.332 217 H CB -0.189 29.562 29.762 -0.019 0.000 1.386 217 H HN 0.089 nan 8.280 nan 0.000 0.516 218 L N 0.869 122.159 121.223 0.112 0.000 2.017 218 L HA -0.203 4.134 4.340 -0.005 0.000 0.208 218 L C 2.311 179.211 176.870 0.050 0.000 1.073 218 L CA 1.789 56.670 54.840 0.069 0.000 0.745 218 L CB -0.707 41.386 42.059 0.056 0.000 0.894 218 L HN 0.267 nan 8.230 nan 0.000 0.432 219 Q N -0.821 119.025 119.800 0.076 0.000 2.124 219 Q HA -0.178 4.159 4.340 -0.005 0.000 0.202 219 Q C 2.255 178.263 176.000 0.013 0.000 0.977 219 Q CA 1.724 57.564 55.803 0.060 0.000 0.850 219 Q CB -0.192 28.647 28.738 0.167 0.000 0.901 219 Q HN 0.624 nan 8.270 nan 0.000 0.429 220 L N 0.592 121.830 121.223 0.025 0.000 2.265 220 L HA -0.139 4.198 4.340 -0.005 0.000 0.215 220 L C 2.449 179.322 176.870 0.005 0.000 1.117 220 L CA 1.192 56.038 54.840 0.009 0.000 0.782 220 L CB -0.359 41.709 42.059 0.015 0.000 0.914 220 L HN 0.337 nan 8.230 nan 0.000 0.441 221 S N -1.051 114.653 115.700 0.006 0.000 2.489 221 S HA -0.015 4.452 4.470 -0.005 0.000 0.228 221 S C 1.053 175.629 174.600 -0.040 0.000 0.995 221 S CA -0.206 57.992 58.200 -0.002 0.000 0.934 221 S CB -0.026 63.181 63.200 0.011 0.000 0.771 221 S HN 0.252 nan 8.310 nan 0.000 0.522 222 R N 1.721 122.160 120.500 -0.102 0.000 2.531 222 R HA 0.426 4.763 4.340 -0.005 0.000 0.273 222 R C -0.154 176.051 176.300 -0.158 0.000 1.070 222 R CA -0.140 55.817 56.100 -0.239 0.000 1.112 222 R CB 0.416 30.378 30.300 -0.563 0.000 1.049 222 R HN 0.248 nan 8.270 nan 0.000 0.508 223 E N 3.558 123.700 120.200 -0.097 0.000 2.175 223 E HA 0.223 4.570 4.350 -0.005 0.000 0.278 223 E C -2.193 174.475 176.600 0.114 0.000 0.969 223 E CA -2.047 54.374 56.400 0.034 0.000 0.796 223 E CB 1.465 31.216 29.700 0.085 0.000 1.104 223 E HN 0.371 nan 8.360 nan 0.000 0.395 224 P HA 0.049 nan 4.420 nan 0.000 0.268 224 P C -0.196 177.188 177.300 0.140 0.000 1.204 224 P CA 0.081 63.256 63.100 0.125 0.000 0.768 224 P CB 0.880 32.638 31.700 0.096 0.000 0.842 225 R N 3.280 123.868 120.500 0.148 0.000 2.596 225 R HA 0.473 4.810 4.340 -0.005 0.000 0.267 225 R C -1.945 174.410 176.300 0.091 0.000 1.026 225 R CA -1.983 54.174 56.100 0.095 0.000 1.087 225 R CB -0.249 30.077 30.300 0.044 0.000 1.132 225 R HN 0.429 nan 8.270 nan 0.000 0.531 226 P HA 0.024 nan 4.420 nan 0.000 0.267 226 P C -0.196 177.169 177.300 0.108 0.000 1.200 226 P CA 0.156 63.304 63.100 0.081 0.000 0.772 226 P CB 0.536 32.274 31.700 0.064 0.000 0.855 227 L N 4.308 125.598 121.223 0.112 0.000 2.397 227 L HA 0.242 4.579 4.340 -0.005 0.000 0.271 227 L C -1.255 175.698 176.870 0.139 0.000 1.148 227 L CA -1.745 53.173 54.840 0.129 0.000 0.825 227 L CB 0.158 42.283 42.059 0.111 0.000 1.117 227 L HN 0.337 nan 8.230 nan 0.000 0.456 228 P HA 0.147 nan 4.420 nan 0.000 0.279 228 P C -1.354 176.013 177.300 0.111 0.000 1.282 228 P CA -0.607 62.576 63.100 0.138 0.000 0.788 228 P CB 0.942 32.727 31.700 0.141 0.000 1.139 229 K N 0.313 120.743 120.400 0.051 0.000 2.270 229 K HA 0.393 4.710 4.320 -0.005 0.000 0.255 229 K C -0.917 175.625 176.600 -0.097 0.000 0.936 229 K CA -0.851 55.450 56.287 0.024 0.000 0.809 229 K CB 1.150 33.667 32.500 0.027 0.000 1.131 229 K HN 0.321 nan 8.250 nan 0.000 0.427 230 L N 5.921 127.035 121.223 -0.181 0.000 2.292 230 L HA 0.414 4.751 4.340 -0.005 0.000 0.284 230 L C -1.058 175.678 176.870 -0.223 0.000 1.065 230 L CA -0.513 54.094 54.840 -0.387 0.000 0.806 230 L CB 1.032 42.648 42.059 -0.737 0.000 1.175 230 L HN 0.698 nan 8.230 nan 0.000 0.431 231 I N 6.419 126.883 120.570 -0.176 0.000 2.436 231 I HA 0.365 4.532 4.170 -0.005 0.000 0.289 231 I C 0.049 176.111 176.117 -0.091 0.000 1.010 231 I CA -0.553 60.686 61.300 -0.101 0.000 1.098 231 I CB 2.001 39.952 38.000 -0.081 0.000 1.266 231 I HN 0.465 nan 8.210 nan 0.000 0.434 232 I N 6.742 127.269 120.570 -0.072 0.000 2.330 232 I HA 0.222 4.389 4.170 -0.005 0.000 0.286 232 I C 1.352 177.392 176.117 -0.128 0.000 1.025 232 I CA -0.713 60.513 61.300 -0.123 0.000 1.197 232 I CB 1.067 39.053 38.000 -0.024 0.000 1.358 232 I HN 0.417 nan 8.210 nan 0.000 0.467 233 K N 5.550 125.844 120.400 -0.177 0.000 2.218 233 K HA -0.124 4.193 4.320 -0.005 0.000 0.205 233 K C 0.586 177.113 176.600 -0.121 0.000 1.046 233 K CA 1.281 57.487 56.287 -0.136 0.000 0.933 233 K CB -0.208 32.204 32.500 -0.145 0.000 0.728 233 K HN 0.707 nan 8.250 nan 0.000 0.454 234 R N -1.015 119.394 120.500 -0.151 0.000 2.716 234 R HA 0.339 4.676 4.340 -0.005 0.000 0.271 234 R C -1.288 174.916 176.300 -0.160 0.000 1.028 234 R CA -0.994 55.024 56.100 -0.136 0.000 0.883 234 R CB 1.126 31.340 30.300 -0.142 0.000 1.250 234 R HN -0.218 nan 8.270 nan 0.000 0.465 235 K N 2.022 122.337 120.400 -0.142 0.000 2.347 235 K HA 0.392 4.709 4.320 -0.005 0.000 0.262 235 K C -2.270 174.190 176.600 -0.233 0.000 1.052 235 K CA -1.813 54.379 56.287 -0.158 0.000 0.946 235 K CB 1.110 33.564 32.500 -0.076 0.000 1.220 235 K HN 0.402 nan 8.250 nan 0.000 0.450 236 P HA 0.064 nan 4.420 nan 0.000 0.273 236 P C -0.208 176.948 177.300 -0.240 0.000 1.250 236 P CA -0.232 62.632 63.100 -0.395 0.000 0.793 236 P CB 0.725 31.996 31.700 -0.716 0.000 1.011 237 E N -0.686 119.420 120.200 -0.156 0.000 2.274 237 E HA 0.005 4.352 4.350 -0.005 0.000 0.194 237 E C 0.561 177.117 176.600 -0.072 0.000 0.996 237 E CA 0.635 56.983 56.400 -0.088 0.000 0.840 237 E CB -0.109 29.562 29.700 -0.049 0.000 0.772 237 E HN 0.474 nan 8.360 nan 0.000 0.491 238 S N -1.456 114.188 115.700 -0.092 0.000 2.625 238 S HA 0.270 4.737 4.470 -0.005 0.000 0.271 238 S C 0.368 174.913 174.600 -0.093 0.000 1.161 238 S CA -0.861 57.287 58.200 -0.087 0.000 0.820 238 S CB 0.674 63.865 63.200 -0.015 0.000 1.137 238 S HN -0.047 nan 8.310 nan 0.000 0.470 239 I N 0.446 120.882 120.570 -0.223 0.000 2.700 239 I HA 0.155 4.323 4.170 -0.005 0.000 0.261 239 I C 0.546 176.624 176.117 -0.065 0.000 1.219 239 I CA 1.128 62.357 61.300 -0.119 0.000 1.463 239 I CB -0.526 37.218 38.000 -0.427 0.000 1.092 239 I HN 0.651 nan 8.210 nan 0.000 0.452 240 F N -0.422 119.652 119.950 0.207 0.000 2.727 240 F HA 0.201 4.726 4.527 -0.005 0.000 0.302 240 F C 1.341 177.226 175.800 0.141 0.000 1.097 240 F CA -0.134 57.967 58.000 0.168 0.000 1.330 240 F CB -0.459 38.603 39.000 0.104 0.000 1.084 240 F HN 0.059 nan 8.300 nan 0.000 0.578 241 D N -1.145 119.376 120.400 0.203 0.000 2.424 241 D HA 0.033 4.670 4.640 -0.005 0.000 0.220 241 D C -0.120 176.173 176.300 -0.011 0.000 1.150 241 D CA 0.099 54.141 54.000 0.070 0.000 0.831 241 D CB -0.086 40.696 40.800 -0.029 0.000 0.981 241 D HN 0.133 nan 8.370 nan 0.000 0.500 242 Y N 1.022 121.376 120.300 0.089 0.000 2.326 242 Y HA 0.292 4.839 4.550 -0.005 0.000 0.333 242 Y C 1.221 177.194 175.900 0.122 0.000 1.240 242 Y CA 0.038 58.184 58.100 0.077 0.000 1.365 242 Y CB 0.922 39.492 38.460 0.184 0.000 1.289 242 Y HN -0.405 nan 8.280 nan 0.000 0.548 243 R N 1.715 122.348 120.500 0.222 0.000 2.750 243 R HA 0.204 4.541 4.340 -0.005 0.000 0.281 243 R C 0.325 176.792 176.300 0.278 0.000 0.972 243 R CA -0.843 55.398 56.100 0.235 0.000 0.912 243 R CB 1.188 31.568 30.300 0.133 0.000 1.187 243 R HN 0.722 nan 8.270 nan 0.000 0.464 244 F N 3.135 123.204 119.950 0.198 0.000 2.087 244 F HA -0.289 4.235 4.527 -0.005 0.000 0.299 244 F C 2.264 178.147 175.800 0.139 0.000 1.100 244 F CA 2.322 60.407 58.000 0.141 0.000 1.226 244 F CB 0.219 39.205 39.000 -0.024 0.000 0.983 244 F HN 0.636 nan 8.300 nan 0.000 0.479 245 E N -0.505 119.788 120.200 0.156 0.000 2.472 245 E HA -0.199 4.148 4.350 -0.005 0.000 0.200 245 E C 1.057 177.572 176.600 -0.141 0.000 1.046 245 E CA 1.225 57.633 56.400 0.013 0.000 0.871 245 E CB -0.773 28.986 29.700 0.099 0.000 0.806 245 E HN 0.471 nan 8.360 nan 0.000 0.533 246 D N 0.175 120.415 120.400 -0.267 0.000 2.312 246 D HA 0.039 4.676 4.640 -0.005 0.000 0.211 246 D C -0.178 175.725 176.300 -0.661 0.000 0.964 246 D CA 0.501 54.206 54.000 -0.493 0.000 0.877 246 D CB -0.092 40.314 40.800 -0.657 0.000 0.924 246 D HN 0.169 nan 8.370 nan 0.000 0.515 247 F N 0.383 120.201 119.950 -0.220 0.000 2.458 247 F HA 0.466 4.989 4.527 -0.006 0.000 0.330 247 F C 0.609 176.226 175.800 -0.305 0.000 1.082 247 F CA -0.804 57.028 58.000 -0.280 0.000 0.995 247 F CB 1.792 40.571 39.000 -0.369 0.000 1.170 247 F HN -0.395 nan 8.300 nan 0.000 0.478 248 E N 2.372 122.517 120.200 -0.092 0.000 2.347 248 E HA 0.348 4.695 4.350 -0.005 0.000 0.285 248 E C -1.779 174.725 176.600 -0.161 0.000 0.925 248 E CA -0.586 55.739 56.400 -0.125 0.000 0.779 248 E CB 2.995 32.639 29.700 -0.093 0.000 1.233 248 E HN 0.727 nan 8.360 nan 0.000 0.414 249 I N 3.057 123.525 120.570 -0.169 0.000 2.359 249 I HA 0.301 4.468 4.170 -0.005 0.000 0.294 249 I C -0.401 175.675 176.117 -0.068 0.000 0.987 249 I CA -0.317 60.869 61.300 -0.190 0.000 1.225 249 I CB 0.982 38.817 38.000 -0.276 0.000 1.366 249 I HN 0.472 nan 8.210 nan 0.000 0.466 250 E N 5.669 125.842 120.200 -0.046 0.000 2.183 250 E HA 0.482 4.829 4.350 -0.005 0.000 0.271 250 E C 0.300 176.928 176.600 0.048 0.000 0.919 250 E CA -0.193 56.211 56.400 0.005 0.000 0.781 250 E CB 1.465 31.161 29.700 -0.007 0.000 1.140 250 E HN 0.911 nan 8.360 nan 0.000 0.402 251 G N 3.415 112.255 108.800 0.066 0.000 2.160 251 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.244 251 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.244 251 G C -0.780 174.206 174.900 0.144 0.000 1.022 251 G CA 0.407 45.555 45.100 0.080 0.000 0.741 251 G HN 0.493 nan 8.290 nan 0.000 0.508 252 Y N 1.293 121.594 120.300 0.001 0.000 2.425 252 Y HA 0.563 5.115 4.550 0.003 0.000 0.347 252 Y C -0.280 175.619 175.900 -0.001 0.000 0.976 252 Y CA -1.755 56.349 58.100 0.007 0.000 1.190 252 Y CB 1.365 39.830 38.460 0.009 0.000 1.136 252 Y HN 0.119 nan 8.280 nan 0.000 0.517 253 D N 9.078 129.317 120.400 -0.269 0.000 2.400 253 D HA 0.320 4.957 4.640 -0.005 0.000 0.272 253 D C -2.991 173.067 176.300 -0.402 0.000 1.220 253 D CA -1.901 51.911 54.000 -0.314 0.000 0.897 253 D CB 1.151 41.860 40.800 -0.152 0.000 1.134 253 D HN 0.263 nan 8.370 nan 0.000 0.507 254 P HA 0.297 nan 4.420 nan 0.000 0.281 254 P C -0.338 176.811 177.300 -0.251 0.000 1.281 254 P CA -0.425 62.435 63.100 -0.400 0.000 0.811 254 P CB 1.359 32.727 31.700 -0.553 0.000 1.154 255 H N -0.683 118.313 119.070 -0.123 0.000 2.544 255 H HA 0.329 4.885 4.556 0.001 0.000 0.365 255 H C -1.698 173.589 175.328 -0.068 0.000 1.268 255 H CA -0.984 55.021 56.048 -0.070 0.000 1.400 255 H CB -1.076 28.666 29.762 -0.032 0.000 1.538 255 H HN 0.303 nan 8.280 nan 0.000 0.597 256 P HA 0.006 nan 4.420 nan 0.000 0.266 256 P C 0.147 177.467 177.300 0.034 0.000 1.193 256 P CA 0.235 63.359 63.100 0.040 0.000 0.770 256 P CB 0.457 32.186 31.700 0.048 0.000 0.836 257 G N 1.896 110.703 108.800 0.011 0.000 2.594 257 G HA2 0.405 4.362 3.960 -0.005 0.000 0.243 257 G HA3 0.405 4.362 3.960 -0.005 0.000 0.243 257 G C -0.612 174.309 174.900 0.035 0.000 1.229 257 G CA -0.399 44.699 45.100 -0.004 0.000 0.843 257 G HN 0.426 nan 8.290 nan 0.000 0.578 258 I N 0.752 121.352 120.570 0.050 0.000 2.478 258 I HA 0.253 4.420 4.170 -0.005 0.000 0.287 258 I C 0.045 176.253 176.117 0.151 0.000 1.042 258 I CA -0.685 60.689 61.300 0.123 0.000 1.067 258 I CB 2.161 40.304 38.000 0.238 0.000 1.233 258 I HN 0.324 nan 8.210 nan 0.000 0.431 259 K N 4.360 124.825 120.400 0.109 0.000 2.185 259 K HA 0.722 5.039 4.320 -0.005 0.000 0.271 259 K C -0.297 176.353 176.600 0.083 0.000 1.013 259 K CA -0.425 55.920 56.287 0.098 0.000 0.943 259 K CB 1.532 34.069 32.500 0.063 0.000 0.998 259 K HN 0.708 nan 8.250 nan 0.000 0.468 260 A N 4.185 127.045 122.820 0.067 0.000 2.411 260 A HA 0.401 4.718 4.320 -0.005 0.000 0.285 260 A C -2.475 175.131 177.584 0.037 0.000 1.129 260 A CA -1.397 50.576 52.037 -0.106 0.000 0.736 260 A CB 0.659 19.461 19.000 -0.329 0.000 1.186 260 A HN 0.482 nan 8.150 nan 0.000 0.445 261 P HA 0.532 nan 4.420 nan 0.000 0.276 261 P C -0.363 177.042 177.300 0.175 0.000 1.244 261 P CA -0.213 62.956 63.100 0.114 0.000 0.801 261 P CB 1.513 33.256 31.700 0.072 0.000 1.006 262 V N -2.368 117.585 119.914 0.066 0.000 2.823 262 V HA 0.853 4.970 4.120 -0.005 0.000 0.312 262 V C -0.144 175.925 176.094 -0.043 0.000 1.072 262 V CA -1.323 60.965 62.300 -0.020 0.000 0.937 262 V CB 1.194 32.991 31.823 -0.043 0.000 1.013 262 V HN 0.773 nan 8.190 nan 0.000 0.430 263 A N 4.299 127.073 122.820 -0.076 0.000 2.304 263 A HA 0.889 5.206 4.320 -0.005 0.000 0.271 263 A C 0.036 177.591 177.584 -0.049 0.000 1.091 263 A CA -0.394 51.615 52.037 -0.047 0.000 0.812 263 A CB 0.419 19.397 19.000 -0.036 0.000 1.056 263 A HN 1.527 nan 8.150 nan 0.000 0.489 264 I N 0.000 120.549 120.570 -0.035 0.000 2.984 264 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 264 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 264 I CB 0.000 37.973 38.000 -0.045 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494