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 2gtd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 D N 2.784 123.155 120.400 -0.047 0.000 2.412 2 D HA 0.413 5.053 4.640 0.000 0.000 0.276 2 D C -2.455 173.765 176.300 -0.134 0.000 1.196 2 D CA -0.801 53.163 54.000 -0.061 0.000 0.905 2 D CB 0.977 41.741 40.800 -0.060 0.000 1.081 2 D HN 0.031 nan 8.370 nan 0.000 0.502 3 P HA -0.020 nan 4.420 nan 0.000 0.266 3 P C -0.376 176.557 177.300 -0.611 0.000 1.195 3 P CA -0.165 62.701 63.100 -0.389 0.000 0.768 3 P CB 0.586 31.995 31.700 -0.486 0.000 0.838 4 M N 3.800 123.090 119.600 -0.517 0.000 2.211 4 M HA 0.272 4.753 4.480 0.000 0.000 0.356 4 M C -1.285 174.630 176.300 -0.642 0.000 1.216 4 M CA -0.010 55.030 55.300 -0.433 0.000 1.134 4 M CB 0.203 32.678 32.600 -0.207 0.000 1.564 4 M HN 0.254 nan 8.290 nan 0.000 0.463 5 Y N 4.153 124.353 120.300 -0.167 0.000 2.446 5 Y HA 0.503 5.053 4.550 0.000 0.000 0.345 5 Y C -0.768 175.101 175.900 -0.051 0.000 0.984 5 Y CA -0.988 56.970 58.100 -0.237 0.000 1.058 5 Y CB 1.523 39.719 38.460 -0.441 0.000 1.220 5 Y HN 0.595 nan 8.280 nan 0.000 0.455 6 L N 4.712 126.014 121.223 0.132 0.000 2.264 6 L HA 0.576 4.916 4.340 0.000 0.000 0.289 6 L C -1.398 175.621 176.870 0.247 0.000 1.044 6 L CA -0.262 54.683 54.840 0.175 0.000 0.807 6 L CB 0.224 42.336 42.059 0.087 0.000 1.192 6 L HN 0.536 nan 8.230 nan 0.000 0.425 7 L N 5.996 127.376 121.223 0.263 0.000 2.307 7 L HA 0.699 5.039 4.340 0.000 0.000 0.284 7 L C -0.771 176.146 176.870 0.078 0.000 1.023 7 L CA -0.778 54.187 54.840 0.209 0.000 0.810 7 L CB 1.811 44.028 42.059 0.263 0.000 1.231 7 L HN 0.283 nan 8.230 nan 0.000 0.423 8 V N 1.041 120.929 119.914 -0.043 0.000 2.588 8 V HA 0.369 4.489 4.120 0.000 0.000 0.304 8 V C -1.074 174.880 176.094 -0.233 0.000 1.042 8 V CA -0.465 61.687 62.300 -0.247 0.000 0.877 8 V CB 2.077 33.737 31.823 -0.271 0.000 0.996 8 V HN 0.701 nan 8.190 nan 0.000 0.425 9 D N 3.573 123.799 120.400 -0.288 0.000 2.454 9 D HA 0.401 5.042 4.640 0.000 0.000 0.247 9 D C -0.726 175.456 176.300 -0.197 0.000 1.129 9 D CA -0.232 53.656 54.000 -0.188 0.000 0.877 9 D CB 1.721 42.439 40.800 -0.138 0.000 1.082 9 D HN 0.260 nan 8.370 nan 0.000 0.537 10 V N 4.005 123.840 119.914 -0.132 0.000 2.372 10 V HA 0.644 4.764 4.120 0.000 0.000 0.261 10 V C 1.238 177.308 176.094 -0.040 0.000 1.055 10 V CA -0.351 61.901 62.300 -0.080 0.000 0.930 10 V CB 0.810 32.629 31.823 -0.007 0.000 1.031 10 V HN 0.584 nan 8.190 nan 0.000 0.479 11 G N 3.004 111.784 108.800 -0.033 0.000 2.491 11 G HA2 0.258 4.218 3.960 0.000 0.000 0.327 11 G HA3 0.258 4.218 3.960 0.000 0.000 0.327 11 G C 0.643 175.532 174.900 -0.019 0.000 1.189 11 G CA -0.589 44.502 45.100 -0.015 0.000 0.956 11 G HN 0.520 nan 8.290 nan 0.000 0.491 12 N N -0.638 118.051 118.700 -0.019 0.000 2.223 12 N HA -0.097 4.643 4.740 0.000 0.000 0.185 12 N C 1.769 177.239 175.510 -0.066 0.000 1.016 12 N CA 1.515 54.545 53.050 -0.033 0.000 0.863 12 N CB 0.261 38.736 38.487 -0.021 0.000 0.983 12 N HN 0.434 nan 8.380 nan 0.000 0.429 13 T N -1.053 113.455 114.554 -0.077 0.000 3.056 13 T HA 0.111 4.461 4.350 0.000 0.000 0.241 13 T C -0.210 174.241 174.700 -0.416 0.000 1.006 13 T CA 0.402 62.374 62.100 -0.214 0.000 1.115 13 T CB 0.316 69.114 68.868 -0.115 0.000 0.939 13 T HN 0.177 nan 8.240 nan 0.000 0.462 14 H N -0.434 118.617 119.070 -0.031 0.000 2.821 14 H HA 0.671 5.227 4.556 0.000 0.000 0.373 14 H C -1.112 174.197 175.328 -0.031 0.000 1.165 14 H CA -0.595 55.438 56.048 -0.024 0.000 1.154 14 H CB 1.936 31.679 29.762 -0.031 0.000 1.765 14 H HN -0.003 nan 8.280 nan 0.000 0.549 15 S N 1.148 116.917 115.700 0.114 0.000 2.502 15 S HA 0.405 4.875 4.470 0.000 0.000 0.304 15 S C -0.733 173.820 174.600 -0.079 0.000 1.097 15 S CA -0.792 57.380 58.200 -0.047 0.000 1.045 15 S CB 1.452 64.609 63.200 -0.071 0.000 1.019 15 S HN 0.291 nan 8.310 nan 0.000 0.481 16 V N 4.056 123.835 119.914 -0.226 0.000 2.407 16 V HA 0.498 4.618 4.120 0.000 0.000 0.278 16 V C -1.005 174.870 176.094 -0.365 0.000 1.037 16 V CA -0.339 61.875 62.300 -0.144 0.000 0.900 16 V CB 0.350 32.116 31.823 -0.094 0.000 0.983 16 V HN 0.761 nan 8.190 nan 0.000 0.459 17 F N 2.824 122.862 119.950 0.146 0.000 2.467 17 F HA 0.677 5.204 4.527 0.000 0.000 0.336 17 F C 0.339 176.336 175.800 0.329 0.000 1.123 17 F CA -0.248 57.866 58.000 0.189 0.000 0.964 17 F CB 2.148 41.238 39.000 0.148 0.000 1.136 17 F HN 0.442 nan 8.300 nan 0.000 0.447 18 S N 4.469 120.418 115.700 0.414 0.000 2.540 18 S HA 0.815 5.285 4.470 0.000 0.000 0.275 18 S C -1.039 173.790 174.600 0.382 0.000 1.123 18 S CA -0.661 57.763 58.200 0.374 0.000 0.907 18 S CB 1.021 64.361 63.200 0.233 0.000 1.081 18 S HN 0.590 nan 8.310 nan 0.000 0.476 19 I N 1.167 121.952 120.570 0.358 0.000 2.569 19 I HA 0.827 4.997 4.170 0.000 0.000 0.296 19 I C -0.550 175.620 176.117 0.088 0.000 1.028 19 I CA -0.430 61.012 61.300 0.237 0.000 1.082 19 I CB 2.116 40.256 38.000 0.233 0.000 1.264 19 I HN 0.554 nan 8.210 nan 0.000 0.429 20 T N 2.526 117.070 114.554 -0.015 0.000 2.900 20 T HA 0.406 4.756 4.350 0.000 0.000 0.303 20 T C -0.163 174.432 174.700 -0.174 0.000 1.142 20 T CA -0.303 61.640 62.100 -0.262 0.000 1.007 20 T CB 2.039 70.505 68.868 -0.669 0.000 1.156 20 T HN 0.877 nan 8.240 nan 0.000 0.490 21 E N 0.873 120.945 120.200 -0.214 0.000 2.562 21 E HA 0.158 4.508 4.350 0.000 0.000 0.214 21 E C -0.027 176.490 176.600 -0.138 0.000 0.979 21 E CA 0.036 56.338 56.400 -0.163 0.000 1.002 21 E CB 0.655 30.272 29.700 -0.139 0.000 1.048 21 E HN 0.697 nan 8.360 nan 0.000 0.488 22 D N -1.920 118.339 120.400 -0.234 0.000 2.345 22 D HA 0.072 4.713 4.640 0.000 0.000 0.290 22 D C 1.297 177.367 176.300 -0.384 0.000 1.107 22 D CA 0.589 54.465 54.000 -0.208 0.000 0.836 22 D CB 0.024 40.718 40.800 -0.176 0.000 1.406 22 D HN 0.061 nan 8.370 nan 0.000 0.532 23 G N 0.844 109.148 108.800 -0.827 0.000 2.148 23 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 23 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 23 G C 0.892 175.378 174.900 -0.689 0.000 0.981 23 G CA 0.851 45.144 45.100 -1.346 0.000 0.670 23 G HN 0.486 nan 8.290 nan 0.000 0.528 24 K N -1.116 118.935 120.400 -0.582 0.000 2.504 24 K HA 0.207 4.527 4.320 0.000 0.000 0.203 24 K C 0.547 177.007 176.600 -0.234 0.000 1.350 24 K CA 0.933 57.084 56.287 -0.228 0.000 0.953 24 K CB 0.736 33.166 32.500 -0.116 0.000 1.243 24 K HN 0.255 nan 8.250 nan 0.000 0.534 25 T N 1.412 115.705 114.554 -0.435 0.000 2.771 25 T HA 0.500 4.850 4.350 0.000 0.000 0.281 25 T C -0.895 173.483 174.700 -0.536 0.000 0.982 25 T CA -0.375 61.551 62.100 -0.290 0.000 0.978 25 T CB 0.613 69.365 68.868 -0.193 0.000 0.930 25 T HN -0.133 nan 8.240 nan 0.000 0.447 26 F N 1.622 121.510 119.950 -0.103 0.000 2.493 26 F HA 0.524 5.051 4.527 0.000 0.000 0.329 26 F C 0.701 176.415 175.800 -0.143 0.000 1.126 26 F CA -1.155 56.782 58.000 -0.103 0.000 0.937 26 F CB 1.602 40.546 39.000 -0.093 0.000 1.146 26 F HN 0.227 nan 8.300 nan 0.000 0.442 27 R N 3.252 123.735 120.500 -0.029 0.000 2.297 27 R HA 0.604 4.944 4.340 0.000 0.000 0.308 27 R C -0.341 175.697 176.300 -0.437 0.000 1.029 27 R CA -0.713 55.219 56.100 -0.280 0.000 0.929 27 R CB 1.143 31.267 30.300 -0.293 0.000 1.046 27 R HN 0.795 nan 8.270 nan 0.000 0.461 28 R N 2.627 122.728 120.500 -0.666 0.000 2.795 28 R HA 0.486 4.826 4.340 0.000 0.000 0.275 28 R C -1.261 174.633 176.300 -0.676 0.000 0.981 28 R CA -0.841 54.981 56.100 -0.462 0.000 0.917 28 R CB 1.755 31.966 30.300 -0.147 0.000 1.202 28 R HN 0.431 nan 8.270 nan 0.000 0.469 29 W N 0.812 122.164 121.300 0.086 0.000 2.992 29 W HA 0.564 5.224 4.660 -0.000 0.000 0.342 29 W C -0.489 176.097 176.519 0.112 0.000 1.176 29 W CA -1.006 56.387 57.345 0.081 0.000 1.118 29 W CB 2.465 31.974 29.460 0.081 0.000 1.457 29 W HN 0.510 nan 8.180 nan 0.000 0.573 30 R N 1.236 121.933 120.500 0.329 0.000 2.604 30 R HA 0.681 5.021 4.340 0.000 0.000 0.281 30 R C -1.556 174.872 176.300 0.213 0.000 1.020 30 R CA -0.431 55.800 56.100 0.219 0.000 0.899 30 R CB 1.905 32.239 30.300 0.057 0.000 1.205 30 R HN 0.497 nan 8.270 nan 0.000 0.450 31 L N 1.781 123.154 121.223 0.249 0.000 2.376 31 L HA 0.513 4.853 4.340 0.000 0.000 0.258 31 L C -0.106 176.875 176.870 0.186 0.000 1.013 31 L CA -1.132 53.802 54.840 0.158 0.000 0.822 31 L CB 2.353 44.478 42.059 0.110 0.000 1.388 31 L HN 0.756 nan 8.230 nan 0.000 0.413 32 S N -1.106 114.635 115.700 0.068 0.000 2.576 32 S HA 0.139 4.609 4.470 0.000 0.000 0.276 32 S C 0.740 175.324 174.600 -0.027 0.000 1.339 32 S CA -0.375 57.789 58.200 -0.060 0.000 1.039 32 S CB 1.321 64.444 63.200 -0.127 0.000 0.902 32 S HN 0.658 nan 8.310 nan 0.000 0.516 33 T N 2.494 117.009 114.554 -0.066 0.000 2.812 33 T HA 0.333 4.683 4.350 0.000 0.000 0.264 33 T C 1.227 175.919 174.700 -0.013 0.000 1.042 33 T CA 1.047 63.140 62.100 -0.011 0.000 1.140 33 T CB -1.254 67.592 68.868 -0.036 0.000 0.870 33 T HN 1.526 nan 8.240 nan 0.000 0.445 34 G N 0.367 109.134 108.800 -0.056 0.000 2.750 34 G HA2 -0.102 3.859 3.960 0.000 0.000 0.228 34 G HA3 -0.102 3.859 3.960 0.000 0.000 0.228 34 G C -0.741 174.122 174.900 -0.062 0.000 1.367 34 G CA -0.502 44.576 45.100 -0.036 0.000 0.871 34 G HN 0.582 nan 8.290 nan 0.000 0.560 35 V N -0.248 119.621 119.914 -0.075 0.000 2.841 35 V HA 0.672 4.792 4.120 0.000 0.000 0.310 35 V C 0.762 176.787 176.094 -0.114 0.000 1.090 35 V CA 0.576 62.734 62.300 -0.236 0.000 0.930 35 V CB 1.563 33.149 31.823 -0.395 0.000 1.014 35 V HN 1.543 nan 8.190 nan 0.000 0.425 36 F N 0.416 120.390 119.950 0.040 0.000 3.006 36 F HA -0.229 4.298 4.527 0.000 0.000 0.289 36 F C 1.098 176.932 175.800 0.056 0.000 0.772 36 F CA 0.874 58.901 58.000 0.044 0.000 1.162 36 F CB -0.619 38.403 39.000 0.037 0.000 1.382 36 F HN 0.635 nan 8.300 nan 0.000 0.406 37 Q N 1.491 121.406 119.800 0.191 0.000 2.395 37 Q HA 0.291 4.631 4.340 0.000 0.000 0.271 37 Q C 0.665 176.764 176.000 0.164 0.000 1.026 37 Q CA 0.848 56.750 55.803 0.165 0.000 0.900 37 Q CB 1.103 29.926 28.738 0.143 0.000 1.266 37 Q HN 0.322 nan 8.270 nan 0.000 0.430 38 T N -1.191 113.451 114.554 0.146 0.000 2.940 38 T HA 0.207 4.557 4.350 0.000 0.000 0.288 38 T C 0.980 175.788 174.700 0.181 0.000 1.045 38 T CA -0.512 61.679 62.100 0.152 0.000 1.018 38 T CB 1.252 70.194 68.868 0.124 0.000 1.151 38 T HN 0.732 nan 8.240 nan 0.000 0.529 39 E N 0.808 121.152 120.200 0.239 0.000 2.153 39 E HA -0.187 4.163 4.350 0.000 0.000 0.194 39 E C 0.688 177.561 176.600 0.454 0.000 0.988 39 E CA 1.398 58.034 56.400 0.393 0.000 0.811 39 E CB -0.479 29.485 29.700 0.441 0.000 0.746 39 E HN 0.686 nan 8.360 nan 0.000 0.466 40 D N 1.283 121.872 120.400 0.316 0.000 2.149 40 D HA -0.106 4.534 4.640 0.000 0.000 0.201 40 D C 1.878 178.266 176.300 0.148 0.000 0.972 40 D CA 0.932 55.104 54.000 0.287 0.000 0.835 40 D CB -0.176 40.735 40.800 0.184 0.000 0.966 40 D HN 0.406 nan 8.370 nan 0.000 0.476 41 E N 0.109 120.347 120.200 0.063 0.000 2.051 41 E HA -0.162 4.188 4.350 0.000 0.000 0.192 41 E C 2.050 178.540 176.600 -0.183 0.000 0.991 41 E CA 0.385 56.718 56.400 -0.112 0.000 0.799 41 E CB -0.006 29.668 29.700 -0.044 0.000 0.748 41 E HN 0.009 nan 8.360 nan 0.000 0.449 42 L N 0.365 121.585 121.223 -0.005 0.000 2.012 42 L HA -0.177 4.163 4.340 0.000 0.000 0.210 42 L C 2.081 178.881 176.870 -0.118 0.000 1.073 42 L CA 1.784 56.568 54.840 -0.093 0.000 0.748 42 L CB -0.861 41.064 42.059 -0.223 0.000 0.891 42 L HN 0.233 nan 8.230 nan 0.000 0.431 43 F N -0.708 119.206 119.950 -0.060 0.000 2.126 43 F HA -0.230 4.297 4.527 0.000 0.000 0.299 43 F C 2.806 178.509 175.800 -0.162 0.000 1.096 43 F CA 1.799 59.730 58.000 -0.116 0.000 1.255 43 F CB -0.588 38.026 39.000 -0.643 0.000 0.997 43 F HN 0.212 nan 8.300 nan 0.000 0.479 44 S N -0.878 114.747 115.700 -0.126 0.000 2.368 44 S HA -0.243 4.227 4.470 0.000 0.000 0.225 44 S C 1.934 176.396 174.600 -0.231 0.000 1.030 44 S CA 1.732 59.803 58.200 -0.214 0.000 0.999 44 S CB -0.670 62.411 63.200 -0.199 0.000 0.844 44 S HN 0.672 nan 8.310 nan 0.000 0.459 45 H N 0.163 119.131 119.070 -0.170 0.000 2.421 45 H HA 0.090 4.646 4.556 0.000 0.000 0.298 45 H C 1.914 177.066 175.328 -0.293 0.000 1.087 45 H CA 1.515 57.447 56.048 -0.194 0.000 1.330 45 H CB 0.001 29.657 29.762 -0.177 0.000 1.388 45 H HN 0.305 nan 8.280 nan 0.000 0.526 46 L N -0.884 120.167 121.223 -0.286 0.000 2.375 46 L HA -0.067 4.273 4.340 0.000 0.000 0.215 46 L C 2.277 178.875 176.870 -0.454 0.000 1.108 46 L CA 0.416 54.989 54.840 -0.445 0.000 0.830 46 L CB -0.185 41.581 42.059 -0.487 0.000 0.959 46 L HN 0.342 nan 8.230 nan 0.000 0.457 47 H N 1.565 120.300 119.070 -0.558 0.000 2.265 47 H HA -0.143 4.413 4.556 0.000 0.000 0.295 47 H C -0.676 174.448 175.328 -0.341 0.000 1.084 47 H CA 2.416 58.133 56.048 -0.552 0.000 1.261 47 H CB -0.717 28.675 29.762 -0.616 0.000 1.360 47 H HN 0.098 nan 8.280 nan 0.000 0.487 48 P HA -0.057 nan 4.420 nan 0.000 0.237 48 P C 1.093 178.276 177.300 -0.195 0.000 1.178 48 P CA 0.947 63.965 63.100 -0.135 0.000 0.766 48 P CB 0.218 31.895 31.700 -0.038 0.000 0.876 49 L N -1.302 119.722 121.223 -0.332 0.000 2.130 49 L HA -0.019 4.321 4.340 0.000 0.000 0.200 49 L C 2.267 178.778 176.870 -0.598 0.000 1.075 49 L CA 0.723 55.273 54.840 -0.482 0.000 0.768 49 L CB -1.008 40.541 42.059 -0.849 0.000 0.933 49 L HN -0.115 nan 8.230 nan 0.000 0.451 50 L N -0.103 120.687 121.223 -0.721 0.000 2.217 50 L HA 0.078 4.418 4.340 0.000 0.000 0.211 50 L C 1.677 178.392 176.870 -0.259 0.000 1.107 50 L CA 1.397 55.922 54.840 -0.525 0.000 0.783 50 L CB -1.400 40.393 42.059 -0.443 0.000 0.919 50 L HN 0.403 nan 8.230 nan 0.000 0.442 51 G N -0.204 108.410 108.800 -0.309 0.000 2.611 51 G HA2 -0.431 3.529 3.960 0.000 0.000 0.301 51 G HA3 -0.431 3.529 3.960 0.000 0.000 0.301 51 G C 0.865 175.635 174.900 -0.216 0.000 1.233 51 G CA 0.528 45.478 45.100 -0.249 0.000 0.993 51 G HN 0.255 nan 8.290 nan 0.000 0.553 52 D N 1.017 121.349 120.400 -0.113 0.000 2.219 52 D HA 0.137 4.777 4.640 0.000 0.000 0.205 52 D C 2.727 179.005 176.300 -0.037 0.000 0.970 52 D CA 1.783 55.743 54.000 -0.066 0.000 0.851 52 D CB -0.721 40.059 40.800 -0.033 0.000 0.943 52 D HN 0.771 nan 8.370 nan 0.000 0.488 53 A N 0.793 123.595 122.820 -0.031 0.000 1.978 53 A HA -0.223 4.097 4.320 0.000 0.000 0.220 53 A C 2.174 179.770 177.584 0.020 0.000 1.170 53 A CA 1.629 53.667 52.037 0.003 0.000 0.636 53 A CB -0.597 18.425 19.000 0.036 0.000 0.810 53 A HN 0.205 nan 8.150 nan 0.000 0.448 54 M N 0.656 120.253 119.600 -0.005 0.000 2.089 54 M HA -0.271 4.209 4.480 0.000 0.000 0.257 54 M C 2.142 178.587 176.300 0.241 0.000 1.071 54 M CA 2.440 57.801 55.300 0.102 0.000 1.096 54 M CB -0.306 32.290 32.600 -0.007 0.000 1.330 54 M HN 0.580 nan 8.290 nan 0.000 0.403 55 R N -0.563 120.020 120.500 0.137 0.000 2.316 55 R HA -0.069 4.271 4.340 0.000 0.000 0.202 55 R C 0.963 177.339 176.300 0.127 0.000 1.029 55 R CA 1.429 57.617 56.100 0.147 0.000 1.018 55 R CB -0.712 29.637 30.300 0.080 0.000 0.888 55 R HN 0.538 nan 8.270 nan 0.000 0.471 56 E N 0.972 121.222 120.200 0.084 0.000 2.479 56 E HA 0.128 4.478 4.350 0.000 0.000 0.193 56 E C -0.002 176.594 176.600 -0.006 0.000 1.049 56 E CA -0.184 56.231 56.400 0.025 0.000 0.870 56 E CB 0.212 29.903 29.700 -0.014 0.000 0.944 56 E HN 0.326 nan 8.360 nan 0.000 0.492 57 I N 2.282 122.874 120.570 0.038 0.000 2.598 57 I HA -0.071 4.099 4.170 0.000 0.000 0.284 57 I C 1.302 177.370 176.117 -0.082 0.000 1.140 57 I CA 0.396 61.638 61.300 -0.096 0.000 1.420 57 I CB 0.627 38.461 38.000 -0.276 0.000 1.387 57 I HN -0.136 nan 8.210 nan 0.000 0.553 58 K N 4.661 124.949 120.400 -0.187 0.000 2.380 58 K HA 0.351 4.671 4.320 0.000 0.000 0.198 58 K C 0.428 177.010 176.600 -0.030 0.000 1.070 58 K CA 0.015 56.227 56.287 -0.125 0.000 1.040 58 K CB 1.282 33.645 32.500 -0.227 0.000 0.903 58 K HN 0.782 nan 8.250 nan 0.000 0.549 59 G N 0.923 109.712 108.800 -0.018 0.000 2.732 59 G HA2 0.575 4.535 3.960 0.000 0.000 0.296 59 G HA3 0.575 4.535 3.960 0.000 0.000 0.296 59 G C -1.493 173.534 174.900 0.213 0.000 1.448 59 G CA -0.655 44.560 45.100 0.192 0.000 0.911 59 G HN -0.016 nan 8.290 nan 0.000 0.528 60 I N 1.125 121.883 120.570 0.313 0.000 2.436 60 I HA 0.610 4.780 4.170 0.000 0.000 0.289 60 I C 0.537 176.800 176.117 0.244 0.000 1.010 60 I CA -0.707 60.732 61.300 0.231 0.000 1.098 60 I CB 2.385 40.434 38.000 0.081 0.000 1.266 60 I HN 0.624 nan 8.210 nan 0.000 0.434 61 G N 5.205 114.145 108.800 0.233 0.000 2.452 61 G HA2 0.737 4.697 3.960 0.000 0.000 0.324 61 G HA3 0.737 4.697 3.960 0.000 0.000 0.324 61 G C -1.282 173.533 174.900 -0.142 0.000 1.214 61 G CA -0.474 44.600 45.100 -0.043 0.000 0.947 61 G HN 0.337 nan 8.290 nan 0.000 0.478 62 V N 0.328 120.051 119.914 -0.320 0.000 2.808 62 V HA 0.772 4.892 4.120 0.000 0.000 0.308 62 V C -0.032 175.958 176.094 -0.173 0.000 1.099 62 V CA -0.962 61.144 62.300 -0.324 0.000 0.920 62 V CB 1.630 33.027 31.823 -0.711 0.000 1.014 62 V HN 1.203 nan 8.190 nan 0.000 0.425 63 A N 2.606 125.367 122.820 -0.100 0.000 2.303 63 A HA 0.885 5.205 4.320 0.000 0.000 0.320 63 A C -0.244 177.345 177.584 0.009 0.000 1.192 63 A CA -0.459 51.546 52.037 -0.052 0.000 0.821 63 A CB 1.520 20.458 19.000 -0.103 0.000 1.188 63 A HN 0.953 nan 8.150 nan 0.000 0.492 64 S N 1.441 117.190 115.700 0.083 0.000 2.571 64 S HA 0.479 4.949 4.470 0.000 0.000 0.284 64 S C 0.075 174.684 174.600 0.015 0.000 1.128 64 S CA 0.051 58.302 58.200 0.085 0.000 0.970 64 S CB 1.514 64.857 63.200 0.238 0.000 1.039 64 S HN 1.741 nan 8.310 nan 0.000 0.485 65 V N 2.494 122.402 119.914 -0.010 0.000 3.271 65 V HA 0.534 4.654 4.120 0.000 0.000 0.327 65 V C -0.476 175.601 176.094 -0.028 0.000 1.389 65 V CA -0.160 62.121 62.300 -0.031 0.000 1.156 65 V CB 0.460 32.262 31.823 -0.036 0.000 1.103 65 V HN 0.528 nan 8.190 nan 0.000 0.453 66 V N 1.526 121.430 119.914 -0.016 0.000 2.315 66 V HA 0.376 4.496 4.120 0.000 0.000 0.265 66 V C -1.507 174.573 176.094 -0.024 0.000 1.019 66 V CA -1.026 61.261 62.300 -0.021 0.000 0.824 66 V CB 1.019 32.835 31.823 -0.012 0.000 1.072 66 V HN 0.238 nan 8.190 nan 0.000 0.448 67 P HA -0.141 nan 4.420 nan 0.000 0.217 67 P C 1.738 179.002 177.300 -0.059 0.000 1.148 67 P CA 1.450 64.500 63.100 -0.084 0.000 0.834 67 P CB 0.183 31.829 31.700 -0.091 0.000 0.783 68 T N -1.034 113.498 114.554 -0.036 0.000 2.833 68 T HA -0.182 4.168 4.350 0.000 0.000 0.269 68 T C 1.792 176.500 174.700 0.014 0.000 1.054 68 T CA 1.329 63.418 62.100 -0.018 0.000 1.135 68 T CB -0.480 68.366 68.868 -0.036 0.000 0.869 68 T HN 0.143 nan 8.240 nan 0.000 0.466 69 Q N 0.820 120.637 119.800 0.029 0.000 2.435 69 Q HA 0.075 4.415 4.340 0.000 0.000 0.207 69 Q C 1.832 177.919 176.000 0.144 0.000 0.956 69 Q CA 0.653 56.505 55.803 0.082 0.000 0.917 69 Q CB -0.121 28.666 28.738 0.081 0.000 0.997 69 Q HN 0.326 nan 8.270 nan 0.000 0.497 70 N N -0.827 117.931 118.700 0.097 0.000 2.188 70 N HA -0.116 4.624 4.740 0.000 0.000 0.184 70 N C 1.574 177.203 175.510 0.198 0.000 1.018 70 N CA 1.818 54.948 53.050 0.134 0.000 0.858 70 N CB -0.560 37.756 38.487 -0.285 0.000 0.989 70 N HN 0.506 nan 8.380 nan 0.000 0.426 71 T N -1.729 112.889 114.554 0.106 0.000 2.915 71 T HA -0.005 4.345 4.350 0.000 0.000 0.269 71 T C 2.049 176.867 174.700 0.197 0.000 1.071 71 T CA 0.753 62.935 62.100 0.137 0.000 1.132 71 T CB -0.650 68.267 68.868 0.081 0.000 0.878 71 T HN -0.098 nan 8.240 nan 0.000 0.479 72 V N 2.066 122.100 119.914 0.200 0.000 2.295 72 V HA -0.114 4.006 4.120 0.000 0.000 0.246 72 V C 2.764 179.044 176.094 0.309 0.000 1.049 72 V CA 1.324 63.761 62.300 0.227 0.000 1.024 72 V CB -0.653 31.284 31.823 0.190 0.000 0.648 72 V HN 0.445 nan 8.190 nan 0.000 0.447 73 I N 0.122 120.896 120.570 0.340 0.000 2.226 73 I HA -0.213 3.957 4.170 0.000 0.000 0.245 73 I C 2.554 178.939 176.117 0.447 0.000 1.100 73 I CA 1.773 63.307 61.300 0.390 0.000 1.374 73 I CB -1.129 37.083 38.000 0.355 0.000 1.057 73 I HN 0.414 nan 8.210 nan 0.000 0.413 74 E N 1.445 121.920 120.200 0.457 0.000 2.038 74 E HA -0.210 4.140 4.350 0.000 0.000 0.195 74 E C 2.400 179.174 176.600 0.291 0.000 1.000 74 E CA 1.518 58.155 56.400 0.395 0.000 0.803 74 E CB -0.063 29.857 29.700 0.368 0.000 0.750 74 E HN 0.281 nan 8.360 nan 0.000 0.448 75 R N -0.839 119.818 120.500 0.262 0.000 2.091 75 R HA -0.145 4.195 4.340 0.000 0.000 0.238 75 R C 2.406 178.843 176.300 0.229 0.000 1.136 75 R CA 1.405 57.620 56.100 0.193 0.000 0.959 75 R CB -0.590 29.813 30.300 0.171 0.000 0.856 75 R HN 0.274 nan 8.270 nan 0.000 0.437 76 F N 1.629 121.708 119.950 0.215 0.000 2.095 76 F HA -0.250 4.277 4.527 0.000 0.000 0.298 76 F C 2.250 178.271 175.800 0.368 0.000 1.104 76 F CA 1.803 60.002 58.000 0.332 0.000 1.232 76 F CB -0.305 38.903 39.000 0.346 0.000 0.987 76 F HN -0.127 nan 8.300 nan 0.000 0.475 77 S N 0.432 116.342 115.700 0.349 0.000 2.353 77 S HA -0.243 4.227 4.470 0.000 0.000 0.222 77 S C 1.899 176.566 174.600 0.113 0.000 1.035 77 S CA 1.487 59.842 58.200 0.258 0.000 1.025 77 S CB -0.509 62.848 63.200 0.262 0.000 0.902 77 S HN 0.499 nan 8.310 nan 0.000 0.440 78 Q N 0.957 120.790 119.800 0.055 0.000 2.050 78 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 78 Q C 2.291 178.103 176.000 -0.313 0.000 0.980 78 Q CA 1.257 57.025 55.803 -0.057 0.000 0.840 78 Q CB -0.369 28.367 28.738 -0.004 0.000 0.898 78 Q HN 0.565 nan 8.270 nan 0.000 0.424 79 K N -0.249 119.930 120.400 -0.367 0.000 2.031 79 K HA -0.136 4.184 4.320 0.000 0.000 0.205 79 K C 1.631 177.634 176.600 -0.995 0.000 1.049 79 K CA 1.134 57.013 56.287 -0.681 0.000 0.939 79 K CB -0.010 32.054 32.500 -0.727 0.000 0.717 79 K HN 0.086 nan 8.250 nan 0.000 0.438 80 Y N -1.385 118.491 120.300 -0.707 0.000 2.503 80 Y HA 0.118 4.668 4.550 0.000 0.000 0.278 80 Y C 0.869 176.044 175.900 -1.209 0.000 1.111 80 Y CA 0.414 57.893 58.100 -1.035 0.000 1.270 80 Y CB 0.530 38.225 38.460 -1.275 0.000 1.063 80 Y HN 0.013 nan 8.280 nan 0.000 0.548 81 F N -2.884 116.907 119.950 -0.264 0.000 2.798 81 F HA 0.248 4.775 4.527 0.000 0.000 0.328 81 F C 0.036 175.846 175.800 0.016 0.000 1.098 81 F CA -0.566 57.392 58.000 -0.070 0.000 1.172 81 F CB -0.324 38.658 39.000 -0.030 0.000 1.072 81 F HN -0.058 nan 8.300 nan 0.000 0.555 82 H N 0.777 119.876 119.070 0.049 0.000 2.791 82 H HA -0.158 4.398 4.556 0.000 0.000 0.302 82 H C -0.265 175.114 175.328 0.085 0.000 1.198 82 H CA 0.877 56.945 56.048 0.033 0.000 1.145 82 H CB -1.841 27.922 29.762 0.002 0.000 1.385 82 H HN 0.423 nan 8.280 nan 0.000 0.409 83 I N -3.379 117.293 120.570 0.170 0.000 2.994 83 I HA 0.628 4.799 4.170 0.000 0.000 0.306 83 I C -0.005 176.200 176.117 0.147 0.000 1.195 83 I CA -1.109 60.288 61.300 0.162 0.000 1.001 83 I CB 2.564 40.669 38.000 0.176 0.000 1.244 83 I HN 0.069 nan 8.210 nan 0.000 0.437 84 S N 2.627 118.412 115.700 0.142 0.000 2.585 84 S HA 0.709 5.179 4.470 0.000 0.000 0.277 84 S C -2.505 172.167 174.600 0.119 0.000 1.241 84 S CA -1.111 57.182 58.200 0.154 0.000 1.041 84 S CB 0.897 64.197 63.200 0.167 0.000 0.987 84 S HN 0.608 nan 8.310 nan 0.000 0.512 85 P HA 0.452 nan 4.420 nan 0.000 0.276 85 P C -0.810 176.357 177.300 -0.222 0.000 1.252 85 P CA -0.719 62.298 63.100 -0.138 0.000 0.802 85 P CB 0.410 31.850 31.700 -0.434 0.000 1.035 86 I N 0.295 120.703 120.570 -0.270 0.000 2.359 86 I HA 0.289 4.459 4.170 0.000 0.000 0.294 86 I C -0.338 175.594 176.117 -0.309 0.000 0.987 86 I CA -0.486 60.702 61.300 -0.187 0.000 1.225 86 I CB 0.784 38.671 38.000 -0.188 0.000 1.366 86 I HN 0.242 nan 8.210 nan 0.000 0.466 87 W N 5.391 126.708 121.300 0.028 0.000 2.429 87 W HA 0.491 5.151 4.660 0.000 0.000 0.314 87 W C -0.403 175.992 176.519 -0.206 0.000 1.062 87 W CA -0.760 56.550 57.345 -0.058 0.000 1.211 87 W CB 1.192 30.627 29.460 -0.043 0.000 1.305 87 W HN 0.080 nan 8.180 nan 0.000 0.476 88 V N 4.517 124.281 119.914 -0.249 0.000 2.585 88 V HA 0.124 4.245 4.120 0.000 0.000 0.296 88 V C 0.272 176.013 176.094 -0.587 0.000 1.035 88 V CA -0.017 61.746 62.300 -0.895 0.000 1.084 88 V CB 0.431 31.863 31.823 -0.652 0.000 0.953 88 V HN 0.528 nan 8.190 nan 0.000 0.483 89 K N 2.826 122.774 120.400 -0.753 0.000 2.551 89 K HA 0.715 5.035 4.320 0.000 0.000 0.269 89 K C -0.796 175.602 176.600 -0.338 0.000 0.949 89 K CA -0.656 55.418 56.287 -0.355 0.000 0.849 89 K CB 2.017 34.445 32.500 -0.120 0.000 1.411 89 K HN 0.721 nan 8.250 nan 0.000 0.432 90 A N 3.127 125.655 122.820 -0.487 0.000 2.404 90 A HA 0.358 4.678 4.320 0.000 0.000 0.273 90 A C -0.694 176.667 177.584 -0.371 0.000 1.144 90 A CA 0.141 51.680 52.037 -0.829 0.000 0.806 90 A CB -0.150 17.939 19.000 -1.518 0.000 1.080 90 A HN 0.703 nan 8.150 nan 0.000 0.509 91 K N 2.412 122.802 120.400 -0.016 0.000 2.509 91 K HA 0.447 4.767 4.320 0.000 0.000 0.266 91 K C -0.991 175.818 176.600 0.349 0.000 0.987 91 K CA -1.107 55.265 56.287 0.142 0.000 0.868 91 K CB 0.963 33.562 32.500 0.166 0.000 1.421 91 K HN 0.446 nan 8.250 nan 0.000 0.444 92 N N -0.161 118.684 118.700 0.240 0.000 2.453 92 N HA 0.385 5.125 4.740 0.000 0.000 0.253 92 N C 0.221 175.832 175.510 0.169 0.000 1.252 92 N CA 1.111 54.300 53.050 0.231 0.000 0.917 92 N CB 1.214 39.787 38.487 0.143 0.000 1.117 92 N HN 0.924 nan 8.380 nan 0.000 0.442 93 G N -0.704 108.171 108.800 0.124 0.000 2.534 93 G HA2 -0.138 3.822 3.960 0.000 0.000 0.142 93 G HA3 -0.138 3.822 3.960 0.000 0.000 0.142 93 G C 0.785 175.698 174.900 0.021 0.000 1.178 93 G CA -0.079 45.059 45.100 0.064 0.000 1.037 93 G HN 0.643 nan 8.290 nan 0.000 0.474 94 C N 0.101 119.402 119.300 0.001 0.000 2.448 94 C HA 0.506 4.966 4.460 0.000 0.000 0.280 94 C C 1.228 176.165 174.990 -0.090 0.000 1.398 94 C CA 0.298 59.296 59.018 -0.034 0.000 1.774 94 C CB -1.309 26.412 27.740 -0.032 0.000 1.888 94 C HN 0.523 nan 8.230 nan 0.000 0.519 95 V N 3.182 123.011 119.914 -0.142 0.000 2.407 95 V HA 0.337 4.457 4.120 0.000 0.000 0.278 95 V C -0.231 175.563 176.094 -0.501 0.000 1.037 95 V CA -0.041 62.018 62.300 -0.403 0.000 0.900 95 V CB 0.965 32.361 31.823 -0.711 0.000 0.983 95 V HN 0.309 nan 8.190 nan 0.000 0.459 96 K N 3.932 124.090 120.400 -0.404 0.000 2.205 96 K HA 0.303 4.623 4.320 0.000 0.000 0.279 96 K C -0.962 175.428 176.600 -0.351 0.000 1.027 96 K CA -0.144 55.989 56.287 -0.257 0.000 0.932 96 K CB 1.049 33.492 32.500 -0.095 0.000 1.032 96 K HN 0.642 nan 8.250 nan 0.000 0.466 97 W N 2.278 123.641 121.300 0.105 0.000 2.296 97 W HA 0.212 4.872 4.660 -0.000 0.000 0.333 97 W C 0.648 177.241 176.519 0.123 0.000 0.931 97 W CA -0.685 56.756 57.345 0.159 0.000 1.538 97 W CB 0.236 29.771 29.460 0.125 0.000 1.417 97 W HN 0.442 nan 8.180 nan 0.000 0.380 98 N N 3.431 122.263 118.700 0.219 0.000 3.303 98 N HA 0.189 4.929 4.740 0.000 0.000 0.304 98 N C -0.912 174.649 175.510 0.085 0.000 1.302 98 N CA -0.076 53.039 53.050 0.109 0.000 1.213 98 N CB -0.079 38.424 38.487 0.027 0.000 1.481 98 N HN 0.170 nan 8.380 nan 0.000 0.546 99 V N -1.566 118.437 119.914 0.149 0.000 3.160 99 V HA 0.524 4.644 4.120 0.000 0.000 0.310 99 V C 1.312 177.466 176.094 0.100 0.000 1.181 99 V CA -1.048 61.318 62.300 0.110 0.000 1.047 99 V CB 1.571 33.498 31.823 0.173 0.000 1.068 99 V HN 0.040 nan 8.190 nan 0.000 0.441 100 K N 1.015 121.456 120.400 0.068 0.000 2.063 100 K HA -0.036 4.284 4.320 0.000 0.000 0.208 100 K C 0.802 177.431 176.600 0.049 0.000 1.048 100 K CA 2.229 58.546 56.287 0.049 0.000 0.928 100 K CB -0.049 32.471 32.500 0.034 0.000 0.713 100 K HN 0.821 nan 8.250 nan 0.000 0.442 101 N N -0.634 118.097 118.700 0.052 0.000 2.640 101 N HA 0.201 4.941 4.740 0.000 0.000 0.262 101 N C -2.567 172.952 175.510 0.016 0.000 1.174 101 N CA -1.441 51.626 53.050 0.028 0.000 0.791 101 N CB 1.730 40.221 38.487 0.007 0.000 1.279 101 N HN -0.099 nan 8.380 nan 0.000 0.535 102 P HA -0.116 nan 4.420 nan 0.000 0.218 102 P C 1.460 178.634 177.300 -0.210 0.000 1.149 102 P CA 1.088 64.148 63.100 -0.068 0.000 0.817 102 P CB 0.296 31.960 31.700 -0.060 0.000 0.785 103 S N -0.577 115.029 115.700 -0.156 0.000 2.469 103 S HA -0.149 4.321 4.470 0.000 0.000 0.238 103 S C 1.744 176.262 174.600 -0.137 0.000 0.998 103 S CA 1.016 59.117 58.200 -0.164 0.000 0.957 103 S CB -0.964 62.170 63.200 -0.111 0.000 0.764 103 S HN 0.214 nan 8.310 nan 0.000 0.514 104 E N 0.611 120.753 120.200 -0.097 0.000 2.442 104 E HA 0.142 4.492 4.350 0.000 0.000 0.195 104 E C 0.517 177.069 176.600 -0.081 0.000 1.030 104 E CA 0.111 56.467 56.400 -0.073 0.000 0.869 104 E CB 0.659 30.338 29.700 -0.035 0.000 0.857 104 E HN 0.529 nan 8.360 nan 0.000 0.505 105 V N 0.568 120.411 119.914 -0.118 0.000 2.614 105 V HA 0.356 4.476 4.120 0.000 0.000 0.291 105 V C 0.510 176.507 176.094 -0.161 0.000 1.049 105 V CA -0.378 61.850 62.300 -0.120 0.000 1.038 105 V CB 0.891 32.638 31.823 -0.127 0.000 0.980 105 V HN 0.116 nan 8.190 nan 0.000 0.481 106 G N 4.387 113.120 108.800 -0.113 0.000 2.414 106 G HA2 0.369 4.329 3.960 0.000 0.000 0.236 106 G HA3 0.369 4.329 3.960 0.000 0.000 0.236 106 G C 1.018 175.831 174.900 -0.145 0.000 1.293 106 G CA 0.069 45.104 45.100 -0.108 0.000 0.869 106 G HN 1.729 nan 8.290 nan 0.000 0.556 107 A N 1.888 124.623 122.820 -0.141 0.000 2.024 107 A HA -0.112 4.208 4.320 0.000 0.000 0.220 107 A C 2.117 179.617 177.584 -0.139 0.000 1.164 107 A CA 2.068 54.004 52.037 -0.169 0.000 0.643 107 A CB -0.261 18.659 19.000 -0.134 0.000 0.806 107 A HN 0.749 nan 8.150 nan 0.000 0.451 108 D N -0.024 120.318 120.400 -0.098 0.000 2.117 108 D HA -0.197 4.443 4.640 0.000 0.000 0.198 108 D C 1.885 178.146 176.300 -0.065 0.000 0.982 108 D CA 1.360 55.315 54.000 -0.075 0.000 0.828 108 D CB -0.621 40.144 40.800 -0.058 0.000 0.967 108 D HN 0.520 nan 8.370 nan 0.000 0.464 109 R N 0.474 120.929 120.500 -0.075 0.000 2.090 109 R HA 0.027 4.367 4.340 0.000 0.000 0.228 109 R C 2.641 178.896 176.300 -0.074 0.000 1.110 109 R CA 0.739 56.797 56.100 -0.070 0.000 0.973 109 R CB -0.372 29.881 30.300 -0.079 0.000 0.869 109 R HN 0.084 nan 8.270 nan 0.000 0.440 110 V N 1.381 121.224 119.914 -0.117 0.000 2.287 110 V HA -0.292 3.828 4.120 0.000 0.000 0.248 110 V C 2.498 178.641 176.094 0.082 0.000 1.053 110 V CA 2.119 64.394 62.300 -0.041 0.000 1.027 110 V CB -0.794 30.856 31.823 -0.288 0.000 0.646 110 V HN 0.423 nan 8.190 nan 0.000 0.447 111 A N 0.262 123.074 122.820 -0.015 0.000 1.908 111 A HA -0.250 4.070 4.320 0.000 0.000 0.218 111 A C 2.065 179.700 177.584 0.085 0.000 1.181 111 A CA 2.132 54.185 52.037 0.026 0.000 0.627 111 A CB -0.716 18.264 19.000 -0.033 0.000 0.818 111 A HN 0.600 nan 8.150 nan 0.000 0.445 112 N N 0.161 118.896 118.700 0.058 0.000 2.084 112 N HA -0.127 4.613 4.740 0.000 0.000 0.190 112 N C 1.697 177.300 175.510 0.155 0.000 1.030 112 N CA 1.658 54.762 53.050 0.089 0.000 0.849 112 N CB -0.677 37.835 38.487 0.041 0.000 1.012 112 N HN 0.260 nan 8.380 nan 0.000 0.423 113 V N 0.740 120.729 119.914 0.125 0.000 2.343 113 V HA -0.152 3.968 4.120 0.000 0.000 0.247 113 V C 2.421 178.616 176.094 0.168 0.000 1.051 113 V CA 1.053 63.430 62.300 0.128 0.000 1.036 113 V CB -0.466 31.375 31.823 0.032 0.000 0.654 113 V HN 0.062 nan 8.190 nan 0.000 0.451 114 V N 0.359 120.390 119.914 0.194 0.000 2.295 114 V HA -0.276 3.844 4.120 0.000 0.000 0.246 114 V C 2.722 178.910 176.094 0.157 0.000 1.049 114 V CA 2.171 64.585 62.300 0.191 0.000 1.024 114 V CB -1.145 30.846 31.823 0.279 0.000 0.648 114 V HN 0.564 nan 8.190 nan 0.000 0.447 115 A N -0.780 122.163 122.820 0.205 0.000 1.902 115 A HA -0.234 4.086 4.320 0.000 0.000 0.217 115 A C 2.108 179.779 177.584 0.146 0.000 1.181 115 A CA 1.984 54.142 52.037 0.202 0.000 0.623 115 A CB -0.721 18.425 19.000 0.243 0.000 0.818 115 A HN 0.502 nan 8.150 nan 0.000 0.443 116 F N 0.664 120.690 119.950 0.126 0.000 2.046 116 F HA -0.201 4.326 4.527 0.000 0.000 0.297 116 F C 2.360 178.209 175.800 0.082 0.000 1.123 116 F CA 2.268 60.379 58.000 0.185 0.000 1.199 116 F CB -0.380 38.702 39.000 0.137 0.000 0.972 116 F HN 0.036 nan 8.300 nan 0.000 0.474 117 V N 0.293 120.313 119.914 0.176 0.000 2.407 117 V HA -0.319 3.801 4.120 0.000 0.000 0.248 117 V C 2.324 178.348 176.094 -0.117 0.000 1.055 117 V CA 2.243 64.566 62.300 0.038 0.000 1.049 117 V CB -0.751 31.099 31.823 0.045 0.000 0.662 117 V HN 0.261 nan 8.190 nan 0.000 0.455 118 K N 0.408 120.711 120.400 -0.161 0.000 2.057 118 K HA -0.153 4.167 4.320 0.000 0.000 0.206 118 K C 1.931 178.320 176.600 -0.352 0.000 1.050 118 K CA 1.801 57.914 56.287 -0.291 0.000 0.935 118 K CB -0.101 32.096 32.500 -0.505 0.000 0.715 118 K HN 0.592 nan 8.250 nan 0.000 0.439 119 E N -2.294 117.644 120.200 -0.436 0.000 2.372 119 E HA 0.044 4.394 4.350 0.000 0.000 0.201 119 E C 0.828 176.944 176.600 -0.807 0.000 0.938 119 E CA 0.316 56.329 56.400 -0.645 0.000 0.944 119 E CB 0.386 29.585 29.700 -0.836 0.000 0.937 119 E HN 0.342 nan 8.360 nan 0.000 0.495 120 Y N -0.236 119.766 120.300 -0.496 0.000 2.471 120 Y HA 0.327 4.877 4.550 0.000 0.000 0.249 120 Y C 0.936 176.471 175.900 -0.608 0.000 1.116 120 Y CA -0.031 57.681 58.100 -0.647 0.000 1.240 120 Y CB 1.960 39.789 38.460 -1.050 0.000 1.251 120 Y HN 0.079 nan 8.280 nan 0.000 0.527 121 G N 0.759 109.335 108.800 -0.374 0.000 2.396 121 G HA2 -0.158 3.802 3.960 0.000 0.000 0.254 121 G HA3 -0.158 3.802 3.960 0.000 0.000 0.254 121 G C 0.030 174.942 174.900 0.020 0.000 1.248 121 G CA -0.519 44.500 45.100 -0.135 0.000 1.033 121 G HN 0.026 nan 8.290 nan 0.000 0.502 122 K N 0.339 120.802 120.400 0.104 0.000 2.367 122 K HA 0.153 4.473 4.320 0.000 0.000 0.194 122 K C 0.192 176.906 176.600 0.191 0.000 1.027 122 K CA 0.146 56.511 56.287 0.130 0.000 1.075 122 K CB 0.370 32.902 32.500 0.054 0.000 0.845 122 K HN 0.364 nan 8.250 nan 0.000 0.529 123 N N 0.645 119.515 118.700 0.284 0.000 2.430 123 N HA 0.369 5.109 4.740 0.000 0.000 0.290 123 N C -0.743 174.921 175.510 0.256 0.000 1.063 123 N CA -0.157 53.007 53.050 0.190 0.000 0.883 123 N CB 2.416 40.970 38.487 0.113 0.000 1.465 123 N HN 0.131 nan 8.380 nan 0.000 0.493 124 G N 0.865 109.635 108.800 -0.050 0.000 2.489 124 G HA2 0.485 4.446 3.960 0.000 0.000 0.291 124 G HA3 0.485 4.446 3.960 0.000 0.000 0.291 124 G C -1.708 172.923 174.900 -0.447 0.000 1.487 124 G CA -0.593 44.319 45.100 -0.314 0.000 0.795 124 G HN 0.359 nan 8.290 nan 0.000 0.513 125 I N 0.777 121.144 120.570 -0.338 0.000 2.418 125 I HA 0.443 4.613 4.170 0.000 0.000 0.287 125 I C -0.456 175.518 176.117 -0.239 0.000 1.008 125 I CA -0.647 60.507 61.300 -0.244 0.000 1.104 125 I CB 1.912 39.842 38.000 -0.117 0.000 1.264 125 I HN 0.261 nan 8.210 nan 0.000 0.438 126 I N 7.203 127.641 120.570 -0.221 0.000 2.354 126 I HA 0.430 4.600 4.170 0.000 0.000 0.292 126 I C -0.441 175.633 176.117 -0.071 0.000 0.989 126 I CA -0.396 60.815 61.300 -0.147 0.000 1.188 126 I CB 1.338 39.256 38.000 -0.137 0.000 1.342 126 I HN 0.354 nan 8.210 nan 0.000 0.457 127 I N 5.308 125.850 120.570 -0.047 0.000 2.355 127 I HA 0.266 4.436 4.170 0.000 0.000 0.288 127 I C -0.672 175.429 176.117 -0.027 0.000 0.999 127 I CA -0.315 60.967 61.300 -0.030 0.000 1.163 127 I CB 1.340 39.332 38.000 -0.014 0.000 1.316 127 I HN 0.496 nan 8.210 nan 0.000 0.454 128 D N 8.286 128.670 120.400 -0.027 0.000 2.441 128 D HA 0.348 4.989 4.640 0.000 0.000 0.231 128 D C -0.616 175.671 176.300 -0.022 0.000 1.073 128 D CA -0.405 53.579 54.000 -0.026 0.000 0.850 128 D CB 1.158 41.942 40.800 -0.027 0.000 1.062 128 D HN 0.385 nan 8.370 nan 0.000 0.524 129 M N 3.410 123.011 119.600 0.002 0.000 2.435 129 M HA 0.389 4.869 4.480 0.000 0.000 0.344 129 M C 0.655 176.979 176.300 0.041 0.000 1.329 129 M CA -0.350 54.959 55.300 0.014 0.000 1.320 129 M CB 1.315 33.977 32.600 0.104 0.000 1.309 129 M HN 0.386 nan 8.290 nan 0.000 0.451 130 G N 0.599 109.408 108.800 0.014 0.000 3.264 130 G HA2 0.258 4.218 3.960 0.000 0.000 0.168 130 G HA3 0.258 4.218 3.960 0.000 0.000 0.168 130 G C 0.550 175.481 174.900 0.052 0.000 1.145 130 G CA -0.181 44.941 45.100 0.036 0.000 0.855 130 G HN 0.378 nan 8.290 nan 0.000 0.629 131 T N 1.111 115.698 114.554 0.055 0.000 2.665 131 T HA 0.123 4.473 4.350 0.000 0.000 0.268 131 T C 1.193 175.919 174.700 0.042 0.000 1.035 131 T CA 1.700 63.843 62.100 0.071 0.000 1.151 131 T CB -0.377 68.522 68.868 0.052 0.000 0.862 131 T HN 0.783 nan 8.240 nan 0.000 0.438 132 A N 0.671 123.496 122.820 0.009 0.000 2.311 132 A HA 0.619 4.939 4.320 0.000 0.000 0.334 132 A C -0.052 177.504 177.584 -0.047 0.000 1.139 132 A CA -0.584 51.441 52.037 -0.020 0.000 0.830 132 A CB 0.975 19.965 19.000 -0.016 0.000 1.234 132 A HN 0.179 nan 8.150 nan 0.000 0.483 133 T N 1.785 116.287 114.554 -0.088 0.000 2.749 133 T HA 0.525 4.875 4.350 0.000 0.000 0.287 133 T C -0.193 174.465 174.700 -0.069 0.000 0.970 133 T CA 0.240 62.273 62.100 -0.112 0.000 0.980 133 T CB 0.712 69.448 68.868 -0.221 0.000 0.924 133 T HN 0.589 nan 8.240 nan 0.000 0.456 134 T N 3.139 117.665 114.554 -0.047 0.000 2.856 134 T HA 0.616 4.966 4.350 0.000 0.000 0.283 134 T C -0.611 174.077 174.700 -0.019 0.000 1.008 134 T CA -0.448 61.639 62.100 -0.023 0.000 0.997 134 T CB 1.139 70.000 68.868 -0.012 0.000 0.992 134 T HN 0.302 nan 8.240 nan 0.000 0.454 135 V N 3.979 123.888 119.914 -0.008 0.000 2.540 135 V HA 0.566 4.686 4.120 0.000 0.000 0.302 135 V C -0.772 175.329 176.094 0.010 0.000 1.035 135 V CA -0.830 61.462 62.300 -0.013 0.000 0.873 135 V CB 2.023 33.834 31.823 -0.020 0.000 0.992 135 V HN 0.831 nan 8.190 nan 0.000 0.428 136 D N 3.266 123.667 120.400 0.002 0.000 2.879 136 D HA 0.503 5.143 4.640 0.000 0.000 0.236 136 D C -1.258 175.014 176.300 -0.046 0.000 1.171 136 D CA -0.372 53.671 54.000 0.071 0.000 0.868 136 D CB 3.024 43.931 40.800 0.178 0.000 1.598 136 D HN 0.392 nan 8.370 nan 0.000 0.497 137 L N 2.443 123.600 121.223 -0.109 0.000 2.313 137 L HA 0.468 4.808 4.340 0.000 0.000 0.283 137 L C -1.385 175.345 176.870 -0.234 0.000 1.013 137 L CA -0.583 54.112 54.840 -0.241 0.000 0.816 137 L CB 1.663 43.512 42.059 -0.349 0.000 1.236 137 L HN 0.117 nan 8.230 nan 0.000 0.419 138 V N 6.093 125.865 119.914 -0.236 0.000 2.334 138 V HA 0.519 4.639 4.120 0.000 0.000 0.281 138 V C -0.476 175.523 176.094 -0.159 0.000 1.016 138 V CA -0.615 61.587 62.300 -0.163 0.000 0.832 138 V CB 1.570 33.306 31.823 -0.144 0.000 0.999 138 V HN 0.517 nan 8.190 nan 0.000 0.439 139 V N 4.680 124.500 119.914 -0.156 0.000 2.407 139 V HA 0.464 4.584 4.120 0.000 0.000 0.291 139 V C 0.530 176.599 176.094 -0.041 0.000 1.018 139 V CA -0.632 61.605 62.300 -0.105 0.000 0.842 139 V CB 1.238 32.966 31.823 -0.158 0.000 0.996 139 V HN 1.023 nan 8.190 nan 0.000 0.426 140 N N 4.293 122.993 118.700 0.000 0.000 2.740 140 N HA -0.186 4.554 4.740 0.000 0.000 0.248 140 N C 1.021 176.524 175.510 -0.012 0.000 1.062 140 N CA 1.652 54.706 53.050 0.006 0.000 0.704 140 N CB -1.006 37.487 38.487 0.010 0.000 0.968 140 N HN 1.658 nan 8.380 nan 0.000 0.547 141 G N -1.385 107.410 108.800 -0.009 0.000 2.233 141 G HA2 -0.289 3.671 3.960 0.000 0.000 0.270 141 G HA3 -0.289 3.671 3.960 0.000 0.000 0.270 141 G C 0.007 174.842 174.900 -0.108 0.000 1.011 141 G CA 0.930 46.003 45.100 -0.044 0.000 0.762 141 G HN 1.254 nan 8.290 nan 0.000 0.511 142 S N -0.794 114.847 115.700 -0.098 0.000 2.449 142 S HA 0.573 5.043 4.470 0.000 0.000 0.310 142 S C -0.184 174.349 174.600 -0.112 0.000 1.096 142 S CA -0.817 57.309 58.200 -0.123 0.000 1.095 142 S CB 0.780 63.935 63.200 -0.075 0.000 1.007 142 S HN 0.813 nan 8.310 nan 0.000 0.474 143 Y N 4.187 124.322 120.300 -0.274 0.000 2.496 143 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 143 Y C 1.026 176.882 175.900 -0.074 0.000 1.080 143 Y CA -0.023 57.971 58.100 -0.177 0.000 1.355 143 Y CB 0.707 39.095 38.460 -0.119 0.000 1.193 143 Y HN 0.730 nan 8.280 nan 0.000 0.523 144 E N 4.007 123.825 120.200 -0.636 0.000 2.473 144 E HA 0.288 4.638 4.350 0.000 0.000 0.204 144 E C 0.886 177.112 176.600 -0.623 0.000 0.994 144 E CA 0.715 56.815 56.400 -0.502 0.000 0.945 144 E CB 0.500 29.959 29.700 -0.401 0.000 0.990 144 E HN 0.974 nan 8.360 nan 0.000 0.493 145 G N -0.557 107.552 108.800 -1.152 0.000 2.318 145 G HA2 0.261 4.221 3.960 0.000 0.000 0.367 145 G HA3 0.261 4.221 3.960 0.000 0.000 0.367 145 G C -0.003 174.700 174.900 -0.330 0.000 1.260 145 G CA -0.287 44.416 45.100 -0.663 0.000 1.055 145 G HN 0.471 nan 8.290 nan 0.000 0.484 146 G N -1.751 106.987 108.800 -0.103 0.000 2.450 146 G HA2 0.910 4.870 3.960 0.000 0.000 0.273 146 G HA3 0.910 4.870 3.960 0.000 0.000 0.273 146 G C -0.775 174.122 174.900 -0.005 0.000 1.221 146 G CA 1.169 46.251 45.100 -0.029 0.000 0.900 146 G HN 2.472 nan 8.290 nan 0.000 0.483 147 A N -0.865 121.958 122.820 0.006 0.000 2.539 147 A HA 0.853 5.173 4.320 0.000 0.000 0.296 147 A C -1.327 176.258 177.584 0.002 0.000 1.073 147 A CA -0.531 51.507 52.037 0.002 0.000 0.700 147 A CB 1.356 20.353 19.000 -0.006 0.000 1.296 147 A HN 0.879 nan 8.150 nan 0.000 0.405 148 I N 1.665 122.234 120.570 -0.003 0.000 2.498 148 I HA 0.584 4.755 4.170 0.000 0.000 0.290 148 I C -0.752 175.352 176.117 -0.022 0.000 1.032 148 I CA -0.628 60.665 61.300 -0.011 0.000 1.073 148 I CB 1.864 39.862 38.000 -0.004 0.000 1.251 148 I HN 0.729 nan 8.210 nan 0.000 0.426 149 L N 3.945 125.145 121.223 -0.039 0.000 2.359 149 L HA 0.810 5.150 4.340 0.000 0.000 0.256 149 L C -2.866 173.968 176.870 -0.059 0.000 1.026 149 L CA -2.402 52.410 54.840 -0.046 0.000 0.828 149 L CB 1.153 43.178 42.059 -0.057 0.000 1.406 149 L HN 0.157 nan 8.230 nan 0.000 0.413 150 P HA 0.112 nan 4.420 nan 0.000 0.264 150 P C 0.092 177.335 177.300 -0.094 0.000 1.183 150 P CA 0.265 63.340 63.100 -0.043 0.000 0.763 150 P CB 0.536 32.223 31.700 -0.022 0.000 0.807 151 G N 1.466 110.227 108.800 -0.066 0.000 2.634 151 G HA2 0.105 4.065 3.960 0.000 0.000 0.255 151 G HA3 0.105 4.065 3.960 0.000 0.000 0.255 151 G C 0.485 175.355 174.900 -0.049 0.000 1.205 151 G CA -0.494 44.541 45.100 -0.109 0.000 0.884 151 G HN 0.351 nan 8.290 nan 0.000 0.549 152 F N -0.549 119.449 119.950 0.080 0.000 2.069 152 F HA -0.064 4.463 4.527 0.000 0.000 0.298 152 F C 2.221 178.082 175.800 0.101 0.000 1.113 152 F CA 1.615 59.662 58.000 0.078 0.000 1.214 152 F CB -0.348 38.700 39.000 0.079 0.000 0.978 152 F HN 0.441 nan 8.300 nan 0.000 0.474 153 F N 0.514 120.607 119.950 0.238 0.000 2.134 153 F HA -0.252 4.275 4.527 0.000 0.000 0.299 153 F C 2.493 178.382 175.800 0.147 0.000 1.097 153 F CA 1.522 59.617 58.000 0.159 0.000 1.264 153 F CB -0.475 38.592 39.000 0.112 0.000 1.001 153 F HN -0.051 nan 8.300 nan 0.000 0.479 154 M N -0.437 119.211 119.600 0.080 0.000 2.149 154 M HA -0.289 4.191 4.480 0.000 0.000 0.261 154 M C 2.075 178.356 176.300 -0.031 0.000 1.064 154 M CA 1.941 57.248 55.300 0.012 0.000 1.102 154 M CB -0.177 32.462 32.600 0.063 0.000 1.369 154 M HN 0.300 nan 8.290 nan 0.000 0.408 155 M N -0.464 119.131 119.600 -0.009 0.000 2.098 155 M HA -0.152 4.328 4.480 0.000 0.000 0.262 155 M C 2.162 178.450 176.300 -0.021 0.000 1.072 155 M CA 1.847 57.149 55.300 0.004 0.000 1.133 155 M CB -0.498 32.127 32.600 0.042 0.000 1.344 155 M HN 0.442 nan 8.290 nan 0.000 0.414 156 V N -2.530 117.353 119.914 -0.050 0.000 2.407 156 V HA -0.270 3.850 4.120 0.000 0.000 0.248 156 V C 2.290 178.316 176.094 -0.114 0.000 1.055 156 V CA 2.044 64.305 62.300 -0.065 0.000 1.049 156 V CB -1.401 30.393 31.823 -0.049 0.000 0.662 156 V HN 0.530 nan 8.190 nan 0.000 0.455 157 H N 1.681 120.515 119.070 -0.394 0.000 2.389 157 H HA -0.121 4.435 4.556 0.000 0.000 0.299 157 H C 2.554 177.854 175.328 -0.046 0.000 1.081 157 H CA 2.103 57.975 56.048 -0.293 0.000 1.345 157 H CB 0.052 29.478 29.762 -0.560 0.000 1.393 157 H HN 0.701 nan 8.280 nan 0.000 0.520 158 S N 0.379 116.050 115.700 -0.048 0.000 2.382 158 S HA -0.112 4.358 4.470 0.000 0.000 0.228 158 S C 2.394 176.953 174.600 -0.068 0.000 1.027 158 S CA 1.039 59.209 58.200 -0.049 0.000 0.991 158 S CB -0.728 62.470 63.200 -0.004 0.000 0.823 158 S HN 0.372 nan 8.310 nan 0.000 0.469 159 L N -0.434 120.770 121.223 -0.032 0.000 2.072 159 L HA 0.086 4.426 4.340 0.000 0.000 0.205 159 L C 2.502 179.372 176.870 0.001 0.000 1.079 159 L CA 1.436 56.270 54.840 -0.009 0.000 0.752 159 L CB -0.587 41.484 42.059 0.021 0.000 0.906 159 L HN 0.313 nan 8.230 nan 0.000 0.436 160 F N 0.983 120.838 119.950 -0.158 0.000 2.102 160 F HA -0.205 4.322 4.527 0.000 0.000 0.298 160 F C 2.665 178.351 175.800 -0.190 0.000 1.105 160 F CA 1.607 59.509 58.000 -0.163 0.000 1.239 160 F CB -0.229 38.657 39.000 -0.190 0.000 0.991 160 F HN -0.154 nan 8.300 nan 0.000 0.474 161 R N -0.512 119.736 120.500 -0.420 0.000 2.115 161 R HA 0.020 4.360 4.340 0.000 0.000 0.226 161 R C 2.125 178.255 176.300 -0.285 0.000 1.100 161 R CA 0.944 56.763 56.100 -0.467 0.000 0.980 161 R CB -0.818 29.245 30.300 -0.394 0.000 0.875 161 R HN 0.426 nan 8.270 nan 0.000 0.445 162 G N -0.439 108.248 108.800 -0.189 0.000 3.233 162 G HA2 0.025 3.985 3.960 0.000 0.000 0.227 162 G HA3 0.025 3.985 3.960 0.000 0.000 0.227 162 G C -0.096 174.741 174.900 -0.105 0.000 1.175 162 G CA 0.111 45.139 45.100 -0.119 0.000 0.781 162 G HN 0.054 nan 8.290 nan 0.000 0.542 163 T N -1.161 113.310 114.554 -0.137 0.000 2.916 163 T HA 0.510 4.860 4.350 0.000 0.000 0.305 163 T C 1.048 175.672 174.700 -0.127 0.000 1.119 163 T CA 0.222 62.261 62.100 -0.101 0.000 1.008 163 T CB 1.816 70.644 68.868 -0.066 0.000 1.129 163 T HN 0.029 nan 8.240 nan 0.000 0.480 164 A N 2.074 124.843 122.820 -0.085 0.000 1.929 164 A HA 0.106 4.426 4.320 0.000 0.000 0.216 164 A C 1.786 179.335 177.584 -0.059 0.000 1.176 164 A CA 1.253 53.242 52.037 -0.080 0.000 0.628 164 A CB -0.142 18.828 19.000 -0.051 0.000 0.816 164 A HN 0.744 nan 8.150 nan 0.000 0.444 165 K N -1.026 119.355 120.400 -0.032 0.000 2.367 165 K HA 0.343 4.663 4.320 0.000 0.000 0.195 165 K C -0.295 176.322 176.600 0.028 0.000 1.060 165 K CA -0.229 56.058 56.287 -0.000 0.000 1.022 165 K CB 0.239 32.739 32.500 0.001 0.000 0.894 165 K HN 0.336 nan 8.250 nan 0.000 0.540 166 L N 4.111 125.352 121.223 0.030 0.000 2.380 166 L HA 0.190 4.530 4.340 0.000 0.000 0.273 166 L C -2.006 174.975 176.870 0.185 0.000 1.138 166 L CA -1.850 53.036 54.840 0.077 0.000 0.832 166 L CB 0.089 42.184 42.059 0.061 0.000 1.124 166 L HN -0.038 nan 8.230 nan 0.000 0.454 167 P HA 0.146 nan 4.420 nan 0.000 0.278 167 P C -0.954 176.425 177.300 0.133 0.000 1.266 167 P CA -0.752 62.466 63.100 0.197 0.000 0.807 167 P CB 1.382 33.127 31.700 0.075 0.000 1.094 168 L N 1.515 122.630 121.223 -0.181 0.000 2.278 168 L HA 0.250 4.590 4.340 0.000 0.000 0.287 168 L C -0.654 176.138 176.870 -0.130 0.000 1.072 168 L CA -0.313 54.332 54.840 -0.324 0.000 0.819 168 L CB 0.227 41.763 42.059 -0.872 0.000 1.176 168 L HN 0.023 nan 8.230 nan 0.000 0.435 169 V N 4.253 124.144 119.914 -0.040 0.000 2.539 169 V HA 0.337 4.457 4.120 0.000 0.000 0.292 169 V C 0.153 176.266 176.094 0.033 0.000 1.045 169 V CA -0.803 61.500 62.300 0.006 0.000 0.945 169 V CB 1.526 33.368 31.823 0.032 0.000 0.993 169 V HN 0.711 nan 8.190 nan 0.000 0.464 170 E N 2.578 122.799 120.200 0.035 0.000 2.344 170 E HA 0.212 4.562 4.350 0.000 0.000 0.270 170 E C -0.591 176.032 176.600 0.038 0.000 1.021 170 E CA -0.037 56.393 56.400 0.050 0.000 0.887 170 E CB 1.170 30.886 29.700 0.027 0.000 0.997 170 E HN 0.451 nan 8.360 nan 0.000 0.429 171 V N 6.156 126.099 119.914 0.047 0.000 2.421 171 V HA 0.124 4.244 4.120 0.000 0.000 0.271 171 V C 0.273 176.313 176.094 -0.090 0.000 1.031 171 V CA 0.491 62.780 62.300 -0.020 0.000 1.032 171 V CB -0.083 31.735 31.823 -0.009 0.000 1.009 171 V HN 0.556 nan 8.190 nan 0.000 0.477 172 K N 6.734 127.071 120.400 -0.105 0.000 2.561 172 K HA 0.440 4.760 4.320 0.000 0.000 0.254 172 K C -3.036 173.484 176.600 -0.133 0.000 0.942 172 K CA -1.699 54.520 56.287 -0.114 0.000 0.818 172 K CB 2.821 35.290 32.500 -0.052 0.000 1.306 172 K HN 0.276 nan 8.250 nan 0.000 0.435 173 P HA 0.025 nan 4.420 nan 0.000 0.268 173 P C -1.135 176.030 177.300 -0.224 0.000 1.208 173 P CA -0.195 62.785 63.100 -0.199 0.000 0.777 173 P CB 0.726 32.306 31.700 -0.199 0.000 0.875 174 A N 2.112 124.728 122.820 -0.341 0.000 2.316 174 A HA 0.372 4.692 4.320 0.000 0.000 0.284 174 A C 0.412 177.582 177.584 -0.690 0.000 1.115 174 A CA -0.288 51.299 52.037 -0.750 0.000 0.812 174 A CB 0.070 18.472 19.000 -0.997 0.000 1.064 174 A HN 0.636 nan 8.150 nan 0.000 0.489 175 D N 0.098 120.028 120.400 -0.784 0.000 2.623 175 D HA 0.304 4.944 4.640 0.000 0.000 0.252 175 D C -0.573 175.612 176.300 -0.192 0.000 1.294 175 D CA -0.098 53.701 54.000 -0.335 0.000 0.824 175 D CB -0.538 40.199 40.800 -0.106 0.000 1.070 175 D HN 0.282 nan 8.370 nan 0.000 0.487 176 F N -2.664 117.295 119.950 0.015 0.000 2.629 176 F HA 0.566 5.093 4.527 0.000 0.000 0.316 176 F C 0.781 176.602 175.800 0.034 0.000 1.081 176 F CA -1.494 56.518 58.000 0.020 0.000 0.954 176 F CB 0.870 39.879 39.000 0.015 0.000 1.337 176 F HN -0.305 nan 8.300 nan 0.000 0.474 177 V N 0.317 120.387 119.914 0.260 0.000 2.725 177 V HA 0.092 4.212 4.120 0.000 0.000 0.247 177 V C 0.338 176.557 176.094 0.208 0.000 1.058 177 V CA 0.988 63.388 62.300 0.167 0.000 1.080 177 V CB 0.246 32.136 31.823 0.112 0.000 0.713 177 V HN 0.675 nan 8.190 nan 0.000 0.465 178 V N -2.595 117.482 119.914 0.272 0.000 2.925 178 V HA 0.942 5.063 4.120 0.000 0.000 0.311 178 V C -0.027 176.197 176.094 0.216 0.000 1.104 178 V CA -0.473 61.960 62.300 0.222 0.000 0.954 178 V CB 1.197 33.080 31.823 0.100 0.000 1.022 178 V HN 0.132 nan 8.190 nan 0.000 0.427 179 G N 1.548 110.434 108.800 0.143 0.000 2.444 179 G HA2 0.518 4.478 3.960 0.000 0.000 0.268 179 G HA3 0.518 4.478 3.960 0.000 0.000 0.268 179 G C 0.241 175.034 174.900 -0.178 0.000 1.203 179 G CA -0.545 44.470 45.100 -0.142 0.000 0.835 179 G HN 0.747 nan 8.290 nan 0.000 0.543 180 K N 0.277 120.497 120.400 -0.301 0.000 2.358 180 K HA 0.167 4.487 4.320 0.000 0.000 0.200 180 K C -0.090 176.431 176.600 -0.132 0.000 1.030 180 K CA 0.171 56.348 56.287 -0.183 0.000 1.097 180 K CB 0.826 33.208 32.500 -0.197 0.000 0.862 180 K HN 0.809 nan 8.250 nan 0.000 0.534 181 D N -2.565 117.756 120.400 -0.132 0.000 2.664 181 D HA 0.151 4.791 4.640 0.000 0.000 0.292 181 D C 0.735 177.012 176.300 -0.039 0.000 1.214 181 D CA -0.572 53.386 54.000 -0.070 0.000 0.932 181 D CB 0.260 41.021 40.800 -0.063 0.000 1.420 181 D HN -0.287 nan 8.370 nan 0.000 0.471 182 T N -0.500 114.047 114.554 -0.012 0.000 2.746 182 T HA -0.127 4.223 4.350 0.000 0.000 0.267 182 T C 1.387 176.104 174.700 0.028 0.000 1.039 182 T CA 1.918 64.025 62.100 0.012 0.000 1.142 182 T CB -0.282 68.598 68.868 0.019 0.000 0.866 182 T HN 0.502 nan 8.240 nan 0.000 0.444 183 E N 1.056 121.269 120.200 0.022 0.000 2.058 183 E HA -0.140 4.210 4.350 0.000 0.000 0.194 183 E C 2.268 178.915 176.600 0.078 0.000 0.997 183 E CA 1.276 57.701 56.400 0.041 0.000 0.801 183 E CB -0.091 29.625 29.700 0.028 0.000 0.746 183 E HN 0.568 nan 8.360 nan 0.000 0.450 184 E N -0.237 119.993 120.200 0.051 0.000 2.110 184 E HA -0.181 4.169 4.350 0.000 0.000 0.193 184 E C 1.853 178.591 176.600 0.230 0.000 0.988 184 E CA 1.074 57.553 56.400 0.131 0.000 0.804 184 E CB -0.120 29.388 29.700 -0.321 0.000 0.745 184 E HN 0.217 nan 8.360 nan 0.000 0.458 185 N N 0.576 119.342 118.700 0.109 0.000 2.166 185 N HA -0.125 4.615 4.740 0.000 0.000 0.186 185 N C 1.697 177.286 175.510 0.131 0.000 1.019 185 N CA 0.970 54.093 53.050 0.123 0.000 0.856 185 N CB -0.030 38.496 38.487 0.065 0.000 0.993 185 N HN 0.149 nan 8.380 nan 0.000 0.426 186 I N 0.115 120.751 120.570 0.109 0.000 2.333 186 I HA -0.118 4.052 4.170 0.000 0.000 0.246 186 I C 2.085 178.266 176.117 0.106 0.000 1.106 186 I CA 0.612 61.969 61.300 0.095 0.000 1.411 186 I CB -0.050 37.993 38.000 0.072 0.000 1.082 186 I HN 0.045 nan 8.210 nan 0.000 0.420 187 R N 0.307 120.882 120.500 0.124 0.000 2.091 187 R HA -0.214 4.126 4.340 0.000 0.000 0.238 187 R C 2.252 178.591 176.300 0.065 0.000 1.136 187 R CA 1.450 57.605 56.100 0.092 0.000 0.959 187 R CB -0.532 29.837 30.300 0.114 0.000 0.856 187 R HN 0.217 nan 8.270 nan 0.000 0.437 188 L N 0.163 121.458 121.223 0.120 0.000 2.017 188 L HA -0.017 4.323 4.340 0.000 0.000 0.208 188 L C 2.118 179.051 176.870 0.106 0.000 1.073 188 L CA 2.239 57.129 54.840 0.084 0.000 0.745 188 L CB -1.010 41.166 42.059 0.196 0.000 0.894 188 L HN 0.188 nan 8.230 nan 0.000 0.432 189 G N -1.387 107.485 108.800 0.120 0.000 2.402 189 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 189 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 189 G C 1.445 176.416 174.900 0.119 0.000 1.162 189 G CA 0.986 46.156 45.100 0.116 0.000 0.777 189 G HN 0.328 nan 8.290 nan 0.000 0.539 190 V N 0.080 120.066 119.914 0.121 0.000 2.379 190 V HA -0.059 4.061 4.120 0.000 0.000 0.243 190 V C 2.866 179.109 176.094 0.249 0.000 1.035 190 V CA 1.274 63.669 62.300 0.158 0.000 1.035 190 V CB 0.155 32.071 31.823 0.155 0.000 0.673 190 V HN 0.233 nan 8.190 nan 0.000 0.457 191 V N 0.268 120.290 119.914 0.180 0.000 2.283 191 V HA -0.120 4.000 4.120 0.000 0.000 0.239 191 V C 2.083 178.244 176.094 0.113 0.000 1.035 191 V CA 1.886 64.278 62.300 0.154 0.000 1.018 191 V CB -0.835 30.911 31.823 -0.127 0.000 0.658 191 V HN 0.513 nan 8.190 nan 0.000 0.459 192 N N 0.838 119.530 118.700 -0.015 0.000 2.188 192 N HA -0.130 4.610 4.740 0.000 0.000 0.184 192 N C 1.895 177.350 175.510 -0.091 0.000 1.018 192 N CA 1.501 54.464 53.050 -0.145 0.000 0.858 192 N CB -0.280 38.120 38.487 -0.144 0.000 0.989 192 N HN 0.540 nan 8.380 nan 0.000 0.426 193 G N 0.751 109.627 108.800 0.128 0.000 2.418 193 G HA2 -0.194 3.766 3.960 0.000 0.000 0.217 193 G HA3 -0.194 3.766 3.960 0.000 0.000 0.217 193 G C 1.707 176.708 174.900 0.169 0.000 1.158 193 G CA 0.666 45.909 45.100 0.238 0.000 0.771 193 G HN 0.217 nan 8.290 nan 0.000 0.545 194 S N 0.016 115.795 115.700 0.131 0.000 2.383 194 S HA -0.089 4.382 4.470 0.000 0.000 0.227 194 S C 2.505 177.137 174.600 0.055 0.000 1.026 194 S CA 1.030 59.267 58.200 0.062 0.000 0.981 194 S CB -0.190 62.989 63.200 -0.036 0.000 0.818 194 S HN 0.193 nan 8.310 nan 0.000 0.472 195 V N 0.893 120.846 119.914 0.065 0.000 2.255 195 V HA -0.237 3.883 4.120 0.000 0.000 0.247 195 V C 1.868 177.948 176.094 -0.022 0.000 1.051 195 V CA 1.756 64.047 62.300 -0.015 0.000 1.018 195 V CB -0.983 30.773 31.823 -0.112 0.000 0.641 195 V HN 0.536 nan 8.190 nan 0.000 0.445 196 Y N 0.504 120.830 120.300 0.043 0.000 2.151 196 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 196 Y C 2.584 178.496 175.900 0.019 0.000 1.166 196 Y CA 1.232 59.348 58.100 0.026 0.000 1.163 196 Y CB -0.617 37.856 38.460 0.022 0.000 0.974 196 Y HN 0.239 nan 8.280 nan 0.000 0.511 197 A N 0.361 123.284 122.820 0.171 0.000 1.883 197 A HA -0.193 4.127 4.320 0.000 0.000 0.217 197 A C 2.213 179.831 177.584 0.056 0.000 1.186 197 A CA 1.766 53.856 52.037 0.088 0.000 0.624 197 A CB -1.098 17.931 19.000 0.049 0.000 0.822 197 A HN 0.469 nan 8.150 nan 0.000 0.444 198 L N -0.936 120.312 121.223 0.040 0.000 1.994 198 L HA -0.214 4.126 4.340 0.000 0.000 0.208 198 L C 2.606 179.501 176.870 0.042 0.000 1.071 198 L CA 1.800 56.654 54.840 0.024 0.000 0.745 198 L CB -0.715 41.351 42.059 0.010 0.000 0.892 198 L HN 0.447 nan 8.230 nan 0.000 0.431 199 E N -0.058 120.179 120.200 0.061 0.000 2.187 199 E HA -0.225 4.125 4.350 0.000 0.000 0.199 199 E C 2.127 178.767 176.600 0.068 0.000 1.004 199 E CA 1.098 57.541 56.400 0.071 0.000 0.813 199 E CB -0.298 29.461 29.700 0.098 0.000 0.736 199 E HN 0.605 nan 8.360 nan 0.000 0.468 200 G N 0.637 109.480 108.800 0.072 0.000 2.394 200 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 200 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 200 G C 1.555 176.478 174.900 0.038 0.000 1.165 200 G CA 0.318 45.450 45.100 0.054 0.000 0.784 200 G HN 0.109 nan 8.290 nan 0.000 0.535 201 I N 0.565 121.155 120.570 0.032 0.000 2.286 201 I HA -0.059 4.111 4.170 0.000 0.000 0.245 201 I C 2.585 178.717 176.117 0.025 0.000 1.104 201 I CA 0.604 61.917 61.300 0.023 0.000 1.397 201 I CB -0.123 37.885 38.000 0.012 0.000 1.072 201 I HN 0.120 nan 8.210 nan 0.000 0.417 202 I N 0.656 121.242 120.570 0.025 0.000 2.163 202 I HA -0.244 3.926 4.170 0.000 0.000 0.243 202 I C 2.709 178.848 176.117 0.036 0.000 1.085 202 I CA 1.676 62.992 61.300 0.026 0.000 1.347 202 I CB -1.046 36.970 38.000 0.027 0.000 1.044 202 I HN 0.288 nan 8.210 nan 0.000 0.408 203 G N 0.645 109.468 108.800 0.038 0.000 2.491 203 G HA2 -0.344 3.616 3.960 0.000 0.000 0.218 203 G HA3 -0.344 3.616 3.960 0.000 0.000 0.218 203 G C 1.741 176.663 174.900 0.036 0.000 1.180 203 G CA 1.008 46.130 45.100 0.036 0.000 0.774 203 G HN 0.184 nan 8.290 nan 0.000 0.562 204 R N 0.355 120.876 120.500 0.035 0.000 2.120 204 R HA 0.121 4.461 4.340 0.000 0.000 0.234 204 R C 2.574 178.909 176.300 0.059 0.000 1.123 204 R CA 0.835 56.955 56.100 0.034 0.000 0.975 204 R CB -0.573 29.744 30.300 0.027 0.000 0.866 204 R HN 0.517 nan 8.270 nan 0.000 0.446 205 I N 0.314 120.933 120.570 0.081 0.000 2.113 205 I HA -0.315 3.855 4.170 0.000 0.000 0.238 205 I C 1.986 178.212 176.117 0.182 0.000 1.070 205 I CA 1.549 62.942 61.300 0.155 0.000 1.332 205 I CB -0.258 37.792 38.000 0.084 0.000 1.044 205 I HN 0.136 nan 8.210 nan 0.000 0.402 206 K N 0.335 120.797 120.400 0.104 0.000 2.218 206 K HA -0.269 4.051 4.320 0.000 0.000 0.205 206 K C 1.981 178.614 176.600 0.055 0.000 1.046 206 K CA 1.536 57.874 56.287 0.085 0.000 0.933 206 K CB -0.213 32.320 32.500 0.054 0.000 0.728 206 K HN 0.403 nan 8.250 nan 0.000 0.454 207 E N 0.671 120.891 120.200 0.033 0.000 2.107 207 E HA -0.134 4.216 4.350 0.000 0.000 0.191 207 E C 1.634 178.207 176.600 -0.046 0.000 0.982 207 E CA 0.845 57.244 56.400 -0.002 0.000 0.809 207 E CB 0.314 30.010 29.700 -0.006 0.000 0.756 207 E HN 0.038 nan 8.360 nan 0.000 0.459 208 V N -0.241 119.626 119.914 -0.078 0.000 2.725 208 V HA -0.086 4.034 4.120 0.000 0.000 0.247 208 V C 0.989 176.833 176.094 -0.416 0.000 1.058 208 V CA 1.122 63.254 62.300 -0.280 0.000 1.080 208 V CB -0.195 31.391 31.823 -0.395 0.000 0.713 208 V HN 0.329 nan 8.190 nan 0.000 0.465 209 Y N -0.525 119.767 120.300 -0.014 0.000 2.426 209 Y HA 0.577 5.127 4.550 0.000 0.000 0.249 209 Y C 1.410 177.306 175.900 -0.007 0.000 1.103 209 Y CA 0.565 58.656 58.100 -0.014 0.000 1.256 209 Y CB 1.318 39.764 38.460 -0.023 0.000 1.208 209 Y HN 0.274 nan 8.280 nan 0.000 0.519 210 G N 0.563 109.431 108.800 0.114 0.000 2.246 210 G HA2 -0.192 3.768 3.960 0.000 0.000 0.196 210 G HA3 -0.192 3.768 3.960 0.000 0.000 0.196 210 G C -1.195 173.743 174.900 0.063 0.000 1.180 210 G CA 0.011 45.155 45.100 0.073 0.000 1.291 210 G HN 0.092 nan 8.290 nan 0.000 0.508 211 D N 0.649 121.085 120.400 0.060 0.000 3.078 211 D HA 0.401 5.041 4.640 0.000 0.000 0.363 211 D C 0.622 176.952 176.300 0.051 0.000 1.391 211 D CA -0.394 53.635 54.000 0.049 0.000 0.754 211 D CB -0.540 40.283 40.800 0.038 0.000 1.238 211 D HN 0.574 nan 8.370 nan 0.000 0.500 212 L N 1.009 122.264 121.223 0.054 0.000 2.529 212 L HA 0.255 4.595 4.340 0.000 0.000 0.287 212 L C -1.572 175.331 176.870 0.055 0.000 1.241 212 L CA -1.127 53.744 54.840 0.052 0.000 0.857 212 L CB -0.289 41.780 42.059 0.017 0.000 1.113 212 L HN 0.134 nan 8.230 nan 0.000 0.504 213 P HA 0.131 nan 4.420 nan 0.000 0.275 213 P C -0.802 176.545 177.300 0.079 0.000 1.228 213 P CA -0.252 62.905 63.100 0.096 0.000 0.786 213 P CB 1.232 33.018 31.700 0.142 0.000 0.927 214 V N 3.289 123.246 119.914 0.073 0.000 2.417 214 V HA 0.249 4.369 4.120 0.000 0.000 0.291 214 V C 0.301 176.446 176.094 0.084 0.000 1.024 214 V CA -0.667 61.666 62.300 0.056 0.000 0.861 214 V CB 1.956 33.821 31.823 0.071 0.000 0.985 214 V HN 0.262 nan 8.190 nan 0.000 0.436 215 V N 6.442 126.377 119.914 0.035 0.000 2.435 215 V HA 0.513 4.634 4.120 0.000 0.000 0.290 215 V C -0.180 175.905 176.094 -0.015 0.000 1.030 215 V CA -0.550 61.754 62.300 0.008 0.000 0.881 215 V CB 1.762 33.583 31.823 -0.002 0.000 0.983 215 V HN 0.614 nan 8.190 nan 0.000 0.445 216 L N 3.965 125.170 121.223 -0.030 0.000 2.317 216 L HA 0.790 5.130 4.340 0.000 0.000 0.281 216 L C 0.041 176.830 176.870 -0.136 0.000 1.024 216 L CA -0.038 54.779 54.840 -0.038 0.000 0.810 216 L CB 1.946 43.995 42.059 -0.016 0.000 1.240 216 L HN 0.727 nan 8.230 nan 0.000 0.427 217 T N 0.895 115.381 114.554 -0.112 0.000 2.787 217 T HA 0.843 5.193 4.350 0.000 0.000 0.297 217 T C -0.818 173.837 174.700 -0.075 0.000 1.221 217 T CA 0.155 62.140 62.100 -0.193 0.000 1.006 217 T CB 2.027 70.790 68.868 -0.174 0.000 1.328 217 T HN 1.068 nan 8.240 nan 0.000 0.509 218 G N -0.521 108.228 108.800 -0.083 0.000 2.465 218 G HA2 0.328 4.288 3.960 0.000 0.000 0.681 218 G HA3 0.328 4.288 3.960 0.000 0.000 0.681 218 G C 0.747 175.646 174.900 -0.001 0.000 1.340 218 G CA 0.072 45.155 45.100 -0.028 0.000 0.884 218 G HN 1.294 nan 8.290 nan 0.000 0.650 219 G N -0.838 107.960 108.800 -0.004 0.000 2.485 219 G HA2 -0.073 3.887 3.960 0.000 0.000 0.221 219 G HA3 -0.073 3.887 3.960 0.000 0.000 0.221 219 G C 1.200 176.124 174.900 0.040 0.000 1.115 219 G CA 1.689 46.785 45.100 -0.006 0.000 0.751 219 G HN 0.766 nan 8.290 nan 0.000 0.567 220 Q N 0.001 119.863 119.800 0.104 0.000 2.198 220 Q HA 0.124 4.464 4.340 0.000 0.000 0.209 220 Q C 2.228 178.353 176.000 0.209 0.000 0.848 220 Q CA 0.363 56.273 55.803 0.178 0.000 0.974 220 Q CB 0.710 29.649 28.738 0.335 0.000 1.115 220 Q HN 0.582 nan 8.270 nan 0.000 0.494 221 S N -0.126 115.681 115.700 0.177 0.000 2.446 221 S HA -0.066 4.404 4.470 0.000 0.000 0.225 221 S C 1.831 176.518 174.600 0.146 0.000 1.016 221 S CA 0.481 58.806 58.200 0.208 0.000 0.943 221 S CB 0.083 63.440 63.200 0.262 0.000 0.786 221 S HN 0.056 nan 8.310 nan 0.000 0.508 222 K N 2.266 122.742 120.400 0.127 0.000 2.097 222 K HA 0.007 4.327 4.320 0.000 0.000 0.206 222 K C 1.749 178.302 176.600 -0.079 0.000 1.049 222 K CA 1.476 57.775 56.287 0.020 0.000 0.933 222 K CB -0.860 31.673 32.500 0.055 0.000 0.717 222 K HN 0.641 nan 8.250 nan 0.000 0.442 223 I N -1.230 119.294 120.570 -0.077 0.000 2.493 223 I HA -0.092 4.078 4.170 0.000 0.000 0.254 223 I C 1.414 177.430 176.117 -0.168 0.000 1.160 223 I CA 0.980 62.197 61.300 -0.139 0.000 1.445 223 I CB -0.475 37.411 38.000 -0.190 0.000 1.086 223 I HN -0.026 nan 8.210 nan 0.000 0.433 224 V N -3.174 116.656 119.914 -0.140 0.000 3.253 224 V HA 0.315 4.435 4.120 0.000 0.000 0.320 224 V C 1.877 177.922 176.094 -0.081 0.000 1.442 224 V CA -0.345 61.885 62.300 -0.116 0.000 1.097 224 V CB -0.617 31.159 31.823 -0.079 0.000 1.008 224 V HN 0.322 nan 8.190 nan 0.000 0.463 225 K N 2.647 122.966 120.400 -0.135 0.000 2.023 225 K HA -0.363 3.957 4.320 0.000 0.000 0.227 225 K C 2.024 178.589 176.600 -0.058 0.000 1.054 225 K CA 3.009 59.162 56.287 -0.223 0.000 0.977 225 K CB -0.483 31.756 32.500 -0.436 0.000 0.733 225 K HN 0.787 nan 8.250 nan 0.000 0.451 226 D N 0.188 120.557 120.400 -0.052 0.000 2.221 226 D HA -0.226 4.414 4.640 0.000 0.000 0.204 226 D C 1.715 178.017 176.300 0.003 0.000 0.982 226 D CA 1.574 55.570 54.000 -0.007 0.000 0.857 226 D CB -0.267 40.502 40.800 -0.052 0.000 0.934 226 D HN 0.455 nan 8.370 nan 0.000 0.475 227 M N -0.293 119.295 119.600 -0.020 0.000 2.492 227 M HA 0.089 4.569 4.480 0.000 0.000 0.262 227 M C 0.494 176.791 176.300 -0.005 0.000 1.090 227 M CA 0.495 55.772 55.300 -0.039 0.000 1.110 227 M CB 0.479 33.030 32.600 -0.081 0.000 1.407 227 M HN -0.075 nan 8.290 nan 0.000 0.470 228 I N 1.475 122.079 120.570 0.056 0.000 2.406 228 I HA 0.242 4.412 4.170 0.000 0.000 0.290 228 I C -0.190 176.036 176.117 0.181 0.000 0.999 228 I CA -0.740 60.615 61.300 0.092 0.000 1.124 228 I CB 1.561 39.615 38.000 0.090 0.000 1.289 228 I HN -0.034 nan 8.210 nan 0.000 0.441 229 K N 6.816 127.275 120.400 0.099 0.000 2.412 229 K HA 0.179 4.499 4.320 0.000 0.000 0.284 229 K C -0.067 176.593 176.600 0.101 0.000 1.046 229 K CA 0.061 56.374 56.287 0.043 0.000 0.999 229 K CB 0.066 32.574 32.500 0.013 0.000 0.941 229 K HN 0.625 nan 8.250 nan 0.000 0.474 230 H N -0.022 119.056 119.070 0.014 0.000 3.012 230 H HA 0.316 4.872 4.556 0.000 0.000 0.367 230 H C -0.400 174.944 175.328 0.026 0.000 1.211 230 H CA -0.651 55.413 56.048 0.026 0.000 1.139 230 H CB 1.241 31.033 29.762 0.050 0.000 1.838 230 H HN 0.232 nan 8.280 nan 0.000 0.550 231 E N 1.647 121.896 120.200 0.082 0.000 2.086 231 E HA 0.255 4.605 4.350 0.000 0.000 0.190 231 E C 0.087 176.739 176.600 0.087 0.000 0.975 231 E CA 0.778 57.199 56.400 0.035 0.000 0.813 231 E CB 0.461 30.190 29.700 0.047 0.000 0.768 231 E HN 0.516 nan 8.360 nan 0.000 0.457 232 I N 0.093 120.755 120.570 0.152 0.000 2.498 232 I HA 0.253 4.423 4.170 0.000 0.000 0.290 232 I C -1.180 175.076 176.117 0.233 0.000 1.032 232 I CA -0.899 60.455 61.300 0.089 0.000 1.073 232 I CB 1.953 39.791 38.000 -0.270 0.000 1.251 232 I HN -0.154 nan 8.210 nan 0.000 0.426 233 F N 5.909 125.911 119.950 0.087 0.000 2.402 233 F HA 0.531 5.058 4.527 0.000 0.000 0.355 233 F C -0.645 175.152 175.800 -0.005 0.000 1.123 233 F CA -0.492 57.496 58.000 -0.019 0.000 1.021 233 F CB 0.839 39.842 39.000 0.004 0.000 1.160 233 F HN 0.349 nan 8.300 nan 0.000 0.451 234 D N 5.095 125.153 120.400 -0.569 0.000 2.336 234 D HA 0.145 4.785 4.640 0.000 0.000 0.248 234 D C 0.400 176.398 176.300 -0.504 0.000 1.326 234 D CA -0.106 53.664 54.000 -0.383 0.000 0.973 234 D CB 0.919 41.675 40.800 -0.073 0.000 1.255 234 D HN 0.719 nan 8.370 nan 0.000 0.558 235 E N 1.023 120.873 120.200 -0.584 0.000 2.333 235 E HA -0.108 4.243 4.350 0.000 0.000 0.198 235 E C 0.214 176.662 176.600 -0.253 0.000 1.007 235 E CA 0.742 56.898 56.400 -0.407 0.000 0.845 235 E CB 0.443 29.968 29.700 -0.292 0.000 0.766 235 E HN 0.382 nan 8.360 nan 0.000 0.507 236 D N -0.006 120.254 120.400 -0.233 0.000 2.342 236 D HA 0.002 4.642 4.640 0.000 0.000 0.221 236 D C 1.490 177.641 176.300 -0.249 0.000 1.101 236 D CA -0.065 53.762 54.000 -0.288 0.000 0.837 236 D CB 0.352 40.925 40.800 -0.379 0.000 0.938 236 D HN 0.087 nan 8.370 nan 0.000 0.508 237 L N 0.951 122.092 121.223 -0.136 0.000 1.990 237 L HA -0.224 4.116 4.340 0.000 0.000 0.213 237 L C 2.080 178.929 176.870 -0.034 0.000 1.072 237 L CA 1.848 56.672 54.840 -0.027 0.000 0.755 237 L CB -0.828 41.246 42.059 0.025 0.000 0.889 237 L HN -0.044 nan 8.230 nan 0.000 0.432 238 T N -0.124 114.387 114.554 -0.073 0.000 2.674 238 T HA -0.160 4.190 4.350 0.000 0.000 0.265 238 T C 1.971 176.621 174.700 -0.083 0.000 1.039 238 T CA 1.654 63.717 62.100 -0.061 0.000 1.150 238 T CB -0.301 68.522 68.868 -0.074 0.000 0.864 238 T HN 0.179 nan 8.240 nan 0.000 0.427 239 I N 1.483 121.953 120.570 -0.167 0.000 2.286 239 I HA -0.120 4.050 4.170 0.000 0.000 0.248 239 I C 2.311 178.307 176.117 -0.203 0.000 1.115 239 I CA 1.409 62.590 61.300 -0.199 0.000 1.392 239 I CB -0.875 36.941 38.000 -0.306 0.000 1.065 239 I HN 0.331 nan 8.210 nan 0.000 0.418 240 K N 0.554 120.766 120.400 -0.313 0.000 2.032 240 K HA -0.159 4.161 4.320 0.000 0.000 0.209 240 K C 2.167 178.873 176.600 0.176 0.000 1.048 240 K CA 1.564 57.806 56.287 -0.076 0.000 0.927 240 K CB -0.566 31.938 32.500 0.007 0.000 0.712 240 K HN 0.423 nan 8.250 nan 0.000 0.441 241 G N 0.984 109.879 108.800 0.159 0.000 2.440 241 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 241 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 241 G C 1.582 176.588 174.900 0.177 0.000 1.154 241 G CA 0.846 46.070 45.100 0.208 0.000 0.767 241 G HN 0.103 nan 8.290 nan 0.000 0.552 242 V N -0.057 119.914 119.914 0.095 0.000 2.295 242 V HA -0.219 3.901 4.120 0.000 0.000 0.246 242 V C 2.275 178.440 176.094 0.117 0.000 1.049 242 V CA 1.888 64.227 62.300 0.066 0.000 1.024 242 V CB -0.813 31.029 31.823 0.032 0.000 0.648 242 V HN 0.513 nan 8.190 nan 0.000 0.447 243 Y N 0.469 120.816 120.300 0.080 0.000 2.128 243 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 243 Y C 2.774 178.680 175.900 0.010 0.000 1.154 243 Y CA 2.247 60.410 58.100 0.105 0.000 1.149 243 Y CB -0.360 38.161 38.460 0.102 0.000 0.976 243 Y HN 0.328 nan 8.280 nan 0.000 0.505 244 H N -1.234 117.894 119.070 0.097 0.000 2.357 244 H HA -0.162 4.394 4.556 0.000 0.000 0.301 244 H C 2.132 177.401 175.328 -0.099 0.000 1.082 244 H CA 1.692 57.724 56.048 -0.025 0.000 1.342 244 H CB -0.900 28.939 29.762 0.129 0.000 1.389 244 H HN 0.505 nan 8.280 nan 0.000 0.511 245 F N 0.980 120.908 119.950 -0.036 0.000 2.102 245 F HA -0.226 4.301 4.527 -0.000 0.000 0.298 245 F C 2.362 177.998 175.800 -0.272 0.000 1.105 245 F CA 1.406 59.347 58.000 -0.099 0.000 1.239 245 F CB -0.400 38.562 39.000 -0.063 0.000 0.991 245 F HN 0.075 nan 8.300 nan 0.000 0.474 246 C N -0.776 118.368 119.300 -0.261 0.000 2.507 246 C HA 0.053 4.513 4.460 0.000 0.000 0.280 246 C C 1.952 176.279 174.990 -1.104 0.000 1.345 246 C CA 0.293 58.849 59.018 -0.769 0.000 1.736 246 C CB -1.260 25.734 27.740 -1.243 0.000 2.060 246 C HN 0.445 nan 8.230 nan 0.000 0.498 247 F N 0.808 120.443 119.950 -0.524 0.000 2.706 247 F HA 0.440 4.967 4.527 0.000 0.000 0.313 247 F C 1.469 176.915 175.800 -0.589 0.000 1.096 247 F CA 0.231 57.815 58.000 -0.695 0.000 1.219 247 F CB -0.892 37.377 39.000 -1.218 0.000 1.051 247 F HN 0.325 nan 8.300 nan 0.000 0.568 248 G N 0.000 108.582 108.800 -0.364 0.000 5.446 248 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 248 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 248 G CA 0.000 45.014 45.100 -0.144 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925