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 3bex_1_C DATA FIRST_RESID -2 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.291 176.300 -0.016 0.000 1.140 -2 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 -2 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 -1 D N 3.173 123.550 120.400 -0.040 0.000 2.443 -1 D HA 0.347 4.986 4.640 -0.002 0.000 0.281 -1 D C -2.505 173.724 176.300 -0.119 0.000 1.210 -1 D CA -0.824 53.145 54.000 -0.052 0.000 0.875 -1 D CB 1.040 41.808 40.800 -0.052 0.000 1.125 -1 D HN 0.273 nan 8.370 nan 0.000 0.503 0 P HA 0.046 nan 4.420 nan 0.000 0.269 0 P C -0.025 176.924 177.300 -0.585 0.000 1.209 0 P CA -0.334 62.546 63.100 -0.367 0.000 0.776 0 P CB 1.228 32.661 31.700 -0.445 0.000 0.876 1 M N 3.506 122.803 119.600 -0.505 0.000 2.180 1 M HA 0.263 4.742 4.480 -0.002 0.000 0.358 1 M C -1.297 174.625 176.300 -0.631 0.000 1.233 1 M CA -0.289 54.760 55.300 -0.418 0.000 1.114 1 M CB 0.179 32.663 32.600 -0.193 0.000 1.594 1 M HN 0.235 nan 8.290 nan 0.000 0.467 2 Y N 4.328 124.526 120.300 -0.170 0.000 2.377 2 Y HA 0.508 5.058 4.550 -0.001 0.000 0.339 2 Y C -0.664 175.212 175.900 -0.040 0.000 1.011 2 Y CA -0.979 56.972 58.100 -0.248 0.000 1.093 2 Y CB 1.429 39.597 38.460 -0.487 0.000 1.201 2 Y HN 0.590 nan 8.280 nan 0.000 0.455 3 L N 4.781 126.089 121.223 0.142 0.000 2.275 3 L HA 0.596 4.935 4.340 -0.002 0.000 0.288 3 L C -1.387 175.634 176.870 0.252 0.000 1.046 3 L CA -0.404 54.547 54.840 0.185 0.000 0.805 3 L CB 0.353 42.471 42.059 0.098 0.000 1.193 3 L HN 0.542 nan 8.230 nan 0.000 0.426 4 L N 5.969 127.346 121.223 0.256 0.000 2.341 4 L HA 0.724 5.063 4.340 -0.002 0.000 0.278 4 L C -0.879 176.019 176.870 0.047 0.000 1.005 4 L CA -0.867 54.089 54.840 0.193 0.000 0.818 4 L CB 1.931 44.135 42.059 0.241 0.000 1.259 4 L HN 0.290 nan 8.230 nan 0.000 0.418 5 V N 0.846 120.711 119.914 -0.081 0.000 2.588 5 V HA 0.379 4.498 4.120 -0.002 0.000 0.304 5 V C -1.083 174.860 176.094 -0.253 0.000 1.042 5 V CA -0.466 61.651 62.300 -0.306 0.000 0.877 5 V CB 2.160 33.761 31.823 -0.369 0.000 0.996 5 V HN 0.708 nan 8.190 nan 0.000 0.425 6 D N 3.488 123.714 120.400 -0.289 0.000 2.454 6 D HA 0.368 5.007 4.640 -0.002 0.000 0.247 6 D C -0.712 175.481 176.300 -0.178 0.000 1.129 6 D CA -0.250 53.643 54.000 -0.178 0.000 0.877 6 D CB 1.668 42.392 40.800 -0.127 0.000 1.082 6 D HN 0.251 nan 8.370 nan 0.000 0.537 7 V N 3.999 123.839 119.914 -0.123 0.000 2.372 7 V HA 0.617 4.736 4.120 -0.002 0.000 0.261 7 V C 1.269 177.345 176.094 -0.030 0.000 1.055 7 V CA -0.252 62.008 62.300 -0.067 0.000 0.930 7 V CB 0.737 32.561 31.823 0.002 0.000 1.031 7 V HN 0.578 nan 8.190 nan 0.000 0.479 8 G N 3.067 111.854 108.800 -0.022 0.000 2.521 8 G HA2 0.248 4.207 3.960 -0.002 0.000 0.323 8 G HA3 0.248 4.207 3.960 -0.002 0.000 0.323 8 G C 0.670 175.556 174.900 -0.023 0.000 1.211 8 G CA -0.575 44.516 45.100 -0.015 0.000 0.979 8 G HN 0.509 nan 8.290 nan 0.000 0.490 9 N N -0.782 117.898 118.700 -0.034 0.000 2.223 9 N HA -0.144 4.595 4.740 -0.002 0.000 0.185 9 N C 2.260 177.715 175.510 -0.092 0.000 1.016 9 N CA 2.002 55.022 53.050 -0.051 0.000 0.863 9 N CB 0.126 38.589 38.487 -0.041 0.000 0.983 9 N HN 0.638 nan 8.380 nan 0.000 0.429 10 T N -2.970 111.498 114.554 -0.145 0.000 3.038 10 T HA 0.109 4.458 4.350 -0.002 0.000 0.244 10 T C 0.543 174.984 174.700 -0.432 0.000 1.016 10 T CA 0.107 62.011 62.100 -0.326 0.000 1.098 10 T CB 0.159 68.751 68.868 -0.459 0.000 0.954 10 T HN 0.114 nan 8.240 nan 0.000 0.469 11 H N 0.292 119.355 119.070 -0.011 0.000 2.690 11 H HA 0.737 5.292 4.556 -0.002 0.000 0.368 11 H C -1.117 174.211 175.328 -0.001 0.000 1.150 11 H CA -0.872 55.178 56.048 0.002 0.000 1.174 11 H CB 2.252 32.012 29.762 -0.004 0.000 1.684 11 H HN 0.090 nan 8.280 nan 0.000 0.538 12 S N 1.688 117.492 115.700 0.173 0.000 2.498 12 S HA 0.320 4.789 4.470 -0.002 0.000 0.317 12 S C -0.543 174.061 174.600 0.007 0.000 1.090 12 S CA -0.768 57.446 58.200 0.023 0.000 1.089 12 S CB 1.228 64.464 63.200 0.060 0.000 0.997 12 S HN 0.264 nan 8.310 nan 0.000 0.470 13 V N 4.365 124.191 119.914 -0.146 0.000 2.439 13 V HA 0.483 4.602 4.120 -0.002 0.000 0.282 13 V C -0.890 175.036 176.094 -0.281 0.000 1.039 13 V CA -0.329 61.927 62.300 -0.073 0.000 0.913 13 V CB 0.460 32.247 31.823 -0.061 0.000 0.983 13 V HN 0.766 nan 8.190 nan 0.000 0.460 14 F N 2.868 122.905 119.950 0.145 0.000 2.467 14 F HA 0.636 5.163 4.527 -0.000 0.000 0.336 14 F C 0.349 176.342 175.800 0.321 0.000 1.123 14 F CA -0.190 57.927 58.000 0.195 0.000 0.964 14 F CB 2.106 41.203 39.000 0.163 0.000 1.136 14 F HN 0.437 nan 8.300 nan 0.000 0.447 15 S N 4.628 120.562 115.700 0.390 0.000 2.541 15 S HA 0.811 5.280 4.470 -0.002 0.000 0.280 15 S C -0.903 173.923 174.600 0.376 0.000 1.112 15 S CA -0.649 57.763 58.200 0.353 0.000 0.925 15 S CB 0.919 64.250 63.200 0.218 0.000 1.067 15 S HN 0.566 nan 8.310 nan 0.000 0.479 16 I N 1.323 122.110 120.570 0.361 0.000 2.530 16 I HA 0.839 5.008 4.170 -0.002 0.000 0.297 16 I C -0.401 175.781 176.117 0.109 0.000 1.011 16 I CA -0.436 61.015 61.300 0.252 0.000 1.107 16 I CB 2.140 40.293 38.000 0.256 0.000 1.285 16 I HN 0.533 nan 8.210 nan 0.000 0.436 17 T N 2.445 117.008 114.554 0.014 0.000 2.923 17 T HA 0.379 4.728 4.350 -0.002 0.000 0.311 17 T C -0.190 174.418 174.700 -0.153 0.000 1.183 17 T CA -0.331 61.633 62.100 -0.226 0.000 1.020 17 T CB 1.995 70.491 68.868 -0.620 0.000 1.165 17 T HN 0.878 nan 8.240 nan 0.000 0.482 18 E N 0.923 121.001 120.200 -0.202 0.000 2.562 18 E HA 0.158 4.507 4.350 -0.002 0.000 0.214 18 E C -0.090 176.434 176.600 -0.127 0.000 0.979 18 E CA 0.045 56.357 56.400 -0.146 0.000 1.002 18 E CB 0.604 30.228 29.700 -0.126 0.000 1.048 18 E HN 0.685 nan 8.360 nan 0.000 0.488 19 D N -2.099 118.164 120.400 -0.228 0.000 2.430 19 D HA 0.056 4.695 4.640 -0.002 0.000 0.289 19 D C 1.211 177.281 176.300 -0.383 0.000 1.215 19 D CA 0.487 54.366 54.000 -0.202 0.000 0.838 19 D CB -0.140 40.557 40.800 -0.172 0.000 1.290 19 D HN 0.070 nan 8.370 nan 0.000 0.521 20 G N 1.035 109.332 108.800 -0.838 0.000 2.168 20 G HA2 -0.399 3.560 3.960 -0.002 0.000 0.257 20 G HA3 -0.399 3.560 3.960 -0.002 0.000 0.257 20 G C 0.907 175.365 174.900 -0.736 0.000 0.997 20 G CA 1.058 45.289 45.100 -1.449 0.000 0.708 20 G HN 0.495 nan 8.290 nan 0.000 0.520 21 K N -1.429 118.595 120.400 -0.625 0.000 2.424 21 K HA 0.200 4.519 4.320 -0.002 0.000 0.200 21 K C 0.687 177.131 176.600 -0.260 0.000 1.279 21 K CA 0.923 57.054 56.287 -0.261 0.000 0.918 21 K CB 0.716 33.130 32.500 -0.143 0.000 1.287 21 K HN 0.237 nan 8.250 nan 0.000 0.502 22 T N 1.043 115.309 114.554 -0.480 0.000 2.823 22 T HA 0.535 4.884 4.350 -0.002 0.000 0.279 22 T C -1.086 173.254 174.700 -0.601 0.000 0.998 22 T CA -0.397 61.513 62.100 -0.317 0.000 0.994 22 T CB 0.814 69.573 68.868 -0.181 0.000 0.960 22 T HN -0.133 nan 8.240 nan 0.000 0.448 23 F N 1.542 121.426 119.950 -0.109 0.000 2.540 23 F HA 0.550 5.076 4.527 -0.001 0.000 0.317 23 F C 0.623 176.333 175.800 -0.150 0.000 1.104 23 F CA -1.153 56.780 58.000 -0.112 0.000 0.913 23 F CB 1.738 40.676 39.000 -0.104 0.000 1.170 23 F HN 0.183 nan 8.300 nan 0.000 0.450 24 R N 2.638 123.122 120.500 -0.027 0.000 2.407 24 R HA 0.716 5.055 4.340 -0.002 0.000 0.303 24 R C -0.512 175.527 176.300 -0.436 0.000 0.981 24 R CA -0.977 54.955 56.100 -0.281 0.000 0.905 24 R CB 2.003 32.125 30.300 -0.297 0.000 1.099 24 R HN 0.765 nan 8.270 nan 0.000 0.459 25 R N 1.742 121.828 120.500 -0.690 0.000 2.771 25 R HA 0.511 4.850 4.340 -0.002 0.000 0.274 25 R C -1.302 174.586 176.300 -0.687 0.000 0.987 25 R CA -0.866 54.948 56.100 -0.477 0.000 0.908 25 R CB 1.901 32.102 30.300 -0.165 0.000 1.213 25 R HN 0.461 nan 8.270 nan 0.000 0.468 26 W N 0.866 122.213 121.300 0.078 0.000 3.031 26 W HA 0.523 5.182 4.660 -0.003 0.000 0.337 26 W C -0.556 176.020 176.519 0.096 0.000 1.187 26 W CA -0.954 56.429 57.345 0.063 0.000 1.166 26 W CB 2.609 32.102 29.460 0.055 0.000 1.437 26 W HN 0.519 nan 8.180 nan 0.000 0.551 27 R N 1.447 122.108 120.500 0.268 0.000 2.628 27 R HA 0.711 5.050 4.340 -0.002 0.000 0.288 27 R C -1.302 175.090 176.300 0.152 0.000 0.980 27 R CA -0.374 55.827 56.100 0.168 0.000 0.891 27 R CB 1.754 32.041 30.300 -0.021 0.000 1.188 27 R HN 0.486 nan 8.270 nan 0.000 0.450 28 L N 1.966 123.322 121.223 0.221 0.000 2.333 28 L HA 0.524 4.862 4.340 -0.002 0.000 0.263 28 L C -0.078 176.937 176.870 0.242 0.000 1.014 28 L CA -1.166 53.776 54.840 0.170 0.000 0.820 28 L CB 2.268 44.426 42.059 0.165 0.000 1.352 28 L HN 0.765 nan 8.230 nan 0.000 0.421 29 S N -0.955 114.861 115.700 0.194 0.000 2.562 29 S HA 0.071 4.540 4.470 -0.002 0.000 0.281 29 S C 0.826 175.500 174.600 0.123 0.000 1.333 29 S CA -0.413 57.895 58.200 0.180 0.000 1.052 29 S CB 1.176 64.422 63.200 0.077 0.000 0.884 29 S HN 0.667 nan 8.310 nan 0.000 0.506 30 T N 3.118 117.711 114.554 0.064 0.000 2.777 30 T HA 0.271 4.620 4.350 -0.002 0.000 0.266 30 T C 1.301 176.029 174.700 0.047 0.000 1.040 30 T CA 1.144 63.282 62.100 0.062 0.000 1.141 30 T CB -1.295 67.581 68.868 0.014 0.000 0.868 30 T HN 1.507 nan 8.240 nan 0.000 0.444 31 G N -0.014 108.792 108.800 0.009 0.000 2.697 31 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.240 31 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.240 31 G C 0.586 175.462 174.900 -0.041 0.000 1.346 31 G CA -0.213 44.890 45.100 0.005 0.000 0.887 31 G HN 0.326 nan 8.290 nan 0.000 0.569 32 V N -1.653 118.221 119.914 -0.067 0.000 3.134 32 V HA 0.369 4.488 4.120 -0.002 0.000 0.222 32 V C 1.315 177.246 176.094 -0.271 0.000 1.247 32 V CA 1.388 63.542 62.300 -0.243 0.000 1.281 32 V CB -0.069 31.521 31.823 -0.388 0.000 1.169 32 V HN 0.544 nan 8.190 nan 0.000 0.512 33 F N 1.596 121.572 119.950 0.045 0.000 2.837 33 F HA 0.419 4.945 4.527 -0.002 0.000 0.298 33 F C 1.070 176.900 175.800 0.051 0.000 1.161 33 F CA -0.816 57.211 58.000 0.045 0.000 1.353 33 F CB -0.483 38.539 39.000 0.037 0.000 0.951 33 F HN 0.166 nan 8.300 nan 0.000 0.508 34 Q N 0.619 120.530 119.800 0.185 0.000 2.479 34 Q HA 0.174 4.513 4.340 -0.002 0.000 0.267 34 Q C 0.761 176.846 176.000 0.142 0.000 1.071 34 Q CA 0.618 56.506 55.803 0.142 0.000 0.935 34 Q CB 0.915 29.721 28.738 0.113 0.000 1.295 34 Q HN 0.372 nan 8.270 nan 0.000 0.476 35 T N -3.010 111.609 114.554 0.107 0.000 2.926 35 T HA 0.173 4.522 4.350 -0.002 0.000 0.289 35 T C 1.051 175.835 174.700 0.140 0.000 1.054 35 T CA -0.807 61.366 62.100 0.123 0.000 1.015 35 T CB 1.341 70.270 68.868 0.102 0.000 1.167 35 T HN 0.664 nan 8.240 nan 0.000 0.526 36 E N 0.944 121.270 120.200 0.212 0.000 2.110 36 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 36 E C 0.732 177.569 176.600 0.395 0.000 0.988 36 E CA 1.516 58.129 56.400 0.355 0.000 0.804 36 E CB -0.525 29.427 29.700 0.421 0.000 0.745 36 E HN 0.708 nan 8.360 nan 0.000 0.458 37 D N 1.233 121.804 120.400 0.286 0.000 2.183 37 D HA -0.117 4.522 4.640 -0.002 0.000 0.203 37 D C 1.884 178.246 176.300 0.103 0.000 0.969 37 D CA 0.961 55.116 54.000 0.259 0.000 0.842 37 D CB -0.180 40.728 40.800 0.180 0.000 0.957 37 D HN 0.413 nan 8.370 nan 0.000 0.484 38 E N 0.097 120.293 120.200 -0.007 0.000 2.077 38 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 38 E C 2.045 178.376 176.600 -0.449 0.000 0.989 38 E CA 0.364 56.620 56.400 -0.240 0.000 0.800 38 E CB 0.016 29.606 29.700 -0.183 0.000 0.746 38 E HN 0.022 nan 8.360 nan 0.000 0.452 39 L N 0.275 121.361 121.223 -0.227 0.000 2.017 39 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 39 L C 2.036 178.715 176.870 -0.319 0.000 1.073 39 L CA 1.691 56.337 54.840 -0.324 0.000 0.745 39 L CB -0.815 41.019 42.059 -0.375 0.000 0.894 39 L HN 0.218 nan 8.230 nan 0.000 0.432 40 F N -0.470 119.345 119.950 -0.224 0.000 2.095 40 F HA -0.260 4.265 4.527 -0.002 0.000 0.298 40 F C 2.841 178.519 175.800 -0.203 0.000 1.104 40 F CA 1.936 59.811 58.000 -0.208 0.000 1.232 40 F CB -0.764 37.859 39.000 -0.628 0.000 0.987 40 F HN 0.208 nan 8.300 nan 0.000 0.475 41 S N -0.812 114.794 115.700 -0.157 0.000 2.370 41 S HA -0.276 4.193 4.470 -0.002 0.000 0.226 41 S C 1.969 176.465 174.600 -0.172 0.000 1.033 41 S CA 1.923 60.008 58.200 -0.191 0.000 1.011 41 S CB -0.748 62.383 63.200 -0.116 0.000 0.852 41 S HN 0.702 nan 8.310 nan 0.000 0.457 42 H N 0.002 118.945 119.070 -0.212 0.000 2.389 42 H HA 0.099 4.654 4.556 -0.002 0.000 0.299 42 H C 2.023 177.148 175.328 -0.338 0.000 1.081 42 H CA 1.395 57.303 56.048 -0.233 0.000 1.345 42 H CB -0.023 29.607 29.762 -0.220 0.000 1.393 42 H HN 0.310 nan 8.280 nan 0.000 0.520 43 L N -0.355 120.665 121.223 -0.338 0.000 2.240 43 L HA -0.107 4.232 4.340 -0.002 0.000 0.211 43 L C 2.432 179.011 176.870 -0.484 0.000 1.106 43 L CA 0.628 55.178 54.840 -0.484 0.000 0.793 43 L CB -0.305 41.436 42.059 -0.531 0.000 0.927 43 L HN 0.366 nan 8.230 nan 0.000 0.446 44 H N 1.596 120.297 119.070 -0.615 0.000 2.265 44 H HA -0.153 4.401 4.556 -0.002 0.000 0.293 44 H C -0.681 174.426 175.328 -0.368 0.000 1.089 44 H CA 2.360 58.047 56.048 -0.601 0.000 1.244 44 H CB -0.871 28.472 29.762 -0.698 0.000 1.355 44 H HN 0.102 nan 8.280 nan 0.000 0.485 45 P HA -0.060 nan 4.420 nan 0.000 0.233 45 P C 1.218 178.353 177.300 -0.274 0.000 1.167 45 P CA 0.989 63.947 63.100 -0.236 0.000 0.770 45 P CB 0.165 31.818 31.700 -0.078 0.000 0.837 46 L N -1.450 119.530 121.223 -0.405 0.000 2.130 46 L HA -0.019 4.320 4.340 -0.002 0.000 0.200 46 L C 2.221 178.682 176.870 -0.682 0.000 1.075 46 L CA 0.817 55.308 54.840 -0.582 0.000 0.768 46 L CB -0.914 40.554 42.059 -0.984 0.000 0.933 46 L HN -0.110 nan 8.230 nan 0.000 0.451 47 L N -0.383 120.393 121.223 -0.744 0.000 2.240 47 L HA 0.155 4.494 4.340 -0.002 0.000 0.211 47 L C 1.616 178.322 176.870 -0.273 0.000 1.106 47 L CA 1.221 55.737 54.840 -0.539 0.000 0.793 47 L CB -1.198 40.593 42.059 -0.447 0.000 0.927 47 L HN 0.374 nan 8.230 nan 0.000 0.446 48 G N -0.102 108.493 108.800 -0.342 0.000 2.596 48 G HA2 -0.424 3.535 3.960 -0.002 0.000 0.295 48 G HA3 -0.424 3.535 3.960 -0.002 0.000 0.295 48 G C 0.834 175.616 174.900 -0.196 0.000 1.240 48 G CA 0.489 45.415 45.100 -0.291 0.000 0.985 48 G HN 0.240 nan 8.290 nan 0.000 0.555 49 D N 0.843 121.178 120.400 -0.109 0.000 2.221 49 D HA 0.046 4.685 4.640 -0.002 0.000 0.204 49 D C 2.729 179.017 176.300 -0.020 0.000 0.982 49 D CA 1.893 55.862 54.000 -0.051 0.000 0.857 49 D CB -0.718 40.066 40.800 -0.027 0.000 0.934 49 D HN 0.803 nan 8.370 nan 0.000 0.475 50 A N 0.729 123.539 122.820 -0.018 0.000 2.024 50 A HA -0.209 4.110 4.320 -0.002 0.000 0.220 50 A C 2.141 179.752 177.584 0.044 0.000 1.164 50 A CA 1.592 53.639 52.037 0.017 0.000 0.643 50 A CB -0.562 18.465 19.000 0.044 0.000 0.806 50 A HN 0.214 nan 8.150 nan 0.000 0.451 51 M N 0.629 120.247 119.600 0.030 0.000 2.108 51 M HA -0.250 4.229 4.480 -0.002 0.000 0.257 51 M C 1.916 178.358 176.300 0.237 0.000 1.071 51 M CA 2.122 57.506 55.300 0.140 0.000 1.093 51 M CB -0.342 32.297 32.600 0.066 0.000 1.345 51 M HN 0.472 nan 8.290 nan 0.000 0.403 52 R N -0.405 120.172 120.500 0.128 0.000 2.235 52 R HA -0.041 4.298 4.340 -0.002 0.000 0.213 52 R C 1.360 177.732 176.300 0.119 0.000 1.059 52 R CA 1.278 57.447 56.100 0.115 0.000 0.997 52 R CB -0.538 29.798 30.300 0.060 0.000 0.884 52 R HN 0.595 nan 8.270 nan 0.000 0.462 53 E N 0.930 121.187 120.200 0.094 0.000 2.474 53 E HA 0.123 4.472 4.350 -0.002 0.000 0.194 53 E C 0.097 176.700 176.600 0.005 0.000 1.041 53 E CA -0.175 56.246 56.400 0.035 0.000 0.874 53 E CB 0.260 29.959 29.700 -0.001 0.000 0.914 53 E HN 0.234 nan 8.360 nan 0.000 0.498 54 I N 2.240 122.850 120.570 0.066 0.000 2.598 54 I HA -0.069 4.100 4.170 -0.002 0.000 0.284 54 I C 1.234 177.309 176.117 -0.070 0.000 1.140 54 I CA 0.313 61.577 61.300 -0.060 0.000 1.420 54 I CB 0.625 38.513 38.000 -0.186 0.000 1.387 54 I HN -0.131 nan 8.210 nan 0.000 0.553 55 K N 4.538 124.818 120.400 -0.200 0.000 2.360 55 K HA 0.358 4.677 4.320 -0.002 0.000 0.196 55 K C 0.419 176.985 176.600 -0.057 0.000 1.049 55 K CA 0.028 56.224 56.287 -0.151 0.000 1.049 55 K CB 1.198 33.536 32.500 -0.270 0.000 0.881 55 K HN 0.792 nan 8.250 nan 0.000 0.542 56 G N 0.729 109.499 108.800 -0.049 0.000 2.703 56 G HA2 0.585 4.544 3.960 -0.002 0.000 0.294 56 G HA3 0.585 4.544 3.960 -0.002 0.000 0.294 56 G C -1.516 173.502 174.900 0.197 0.000 1.451 56 G CA -0.666 44.538 45.100 0.174 0.000 0.869 56 G HN -0.016 nan 8.290 nan 0.000 0.516 57 I N 1.151 121.905 120.570 0.308 0.000 2.447 57 I HA 0.575 4.744 4.170 -0.002 0.000 0.287 57 I C 0.464 176.711 176.117 0.218 0.000 1.023 57 I CA -0.740 60.684 61.300 0.208 0.000 1.083 57 I CB 2.312 40.327 38.000 0.024 0.000 1.245 57 I HN 0.635 nan 8.210 nan 0.000 0.434 58 G N 5.283 114.213 108.800 0.215 0.000 2.452 58 G HA2 0.722 4.681 3.960 -0.002 0.000 0.324 58 G HA3 0.722 4.681 3.960 -0.002 0.000 0.324 58 G C -1.243 173.563 174.900 -0.157 0.000 1.214 58 G CA -0.457 44.601 45.100 -0.070 0.000 0.947 58 G HN 0.322 nan 8.290 nan 0.000 0.478 59 V N 0.602 120.319 119.914 -0.329 0.000 2.686 59 V HA 0.733 4.852 4.120 -0.002 0.000 0.306 59 V C 0.035 176.011 176.094 -0.197 0.000 1.065 59 V CA -0.932 61.161 62.300 -0.345 0.000 0.894 59 V CB 1.585 32.974 31.823 -0.723 0.000 1.004 59 V HN 1.175 nan 8.190 nan 0.000 0.424 60 A N 2.880 125.630 122.820 -0.118 0.000 2.288 60 A HA 0.880 5.199 4.320 -0.002 0.000 0.320 60 A C -0.146 177.442 177.584 0.007 0.000 1.217 60 A CA -0.418 51.583 52.037 -0.060 0.000 0.840 60 A CB 1.444 20.385 19.000 -0.098 0.000 1.179 60 A HN 0.921 nan 8.150 nan 0.000 0.504 61 S N 1.287 117.043 115.700 0.094 0.000 2.538 61 S HA 0.492 4.961 4.470 -0.002 0.000 0.288 61 S C 0.011 174.627 174.600 0.027 0.000 1.108 61 S CA 0.050 58.306 58.200 0.095 0.000 0.971 61 S CB 1.529 64.876 63.200 0.246 0.000 1.041 61 S HN 1.742 nan 8.310 nan 0.000 0.483 62 V N 2.348 122.261 119.914 -0.001 0.000 3.214 62 V HA 0.548 4.667 4.120 -0.002 0.000 0.330 62 V C -0.595 175.486 176.094 -0.022 0.000 1.403 62 V CA -0.205 62.081 62.300 -0.024 0.000 1.143 62 V CB 0.503 32.307 31.823 -0.032 0.000 1.098 62 V HN 0.515 nan 8.190 nan 0.000 0.463 63 V N 1.489 121.398 119.914 -0.008 0.000 2.320 63 V HA 0.383 4.501 4.120 -0.002 0.000 0.268 63 V C -1.523 174.564 176.094 -0.013 0.000 1.021 63 V CA -1.053 61.239 62.300 -0.014 0.000 0.813 63 V CB 1.137 32.956 31.823 -0.007 0.000 1.054 63 V HN 0.219 nan 8.190 nan 0.000 0.444 64 P HA -0.188 nan 4.420 nan 0.000 0.216 64 P C 1.919 179.194 177.300 -0.043 0.000 1.150 64 P CA 1.997 65.057 63.100 -0.066 0.000 0.843 64 P CB 0.077 31.730 31.700 -0.078 0.000 0.787 65 T N -3.639 110.901 114.554 -0.024 0.000 2.881 65 T HA -0.160 4.188 4.350 -0.002 0.000 0.270 65 T C 1.746 176.464 174.700 0.030 0.000 1.068 65 T CA 0.963 63.061 62.100 -0.003 0.000 1.131 65 T CB -0.735 68.121 68.868 -0.019 0.000 0.871 65 T HN 0.070 nan 8.240 nan 0.000 0.479 66 Q N 0.851 120.675 119.800 0.040 0.000 2.378 66 Q HA 0.097 4.436 4.340 -0.002 0.000 0.205 66 Q C 1.797 177.889 176.000 0.153 0.000 0.954 66 Q CA 0.460 56.319 55.803 0.092 0.000 0.901 66 Q CB -0.306 28.486 28.738 0.090 0.000 0.981 66 Q HN 0.575 nan 8.270 nan 0.000 0.483 67 N N 0.034 118.801 118.700 0.113 0.000 2.166 67 N HA -0.117 4.622 4.740 -0.002 0.000 0.186 67 N C 1.733 177.376 175.510 0.222 0.000 1.019 67 N CA 1.497 54.648 53.050 0.169 0.000 0.856 67 N CB -0.497 37.846 38.487 -0.241 0.000 0.993 67 N HN 0.196 nan 8.380 nan 0.000 0.426 68 T N 0.369 114.999 114.554 0.127 0.000 2.788 68 T HA -0.036 4.313 4.350 -0.002 0.000 0.268 68 T C 1.920 176.746 174.700 0.210 0.000 1.044 68 T CA 0.806 62.996 62.100 0.149 0.000 1.139 68 T CB -0.234 68.692 68.868 0.096 0.000 0.867 68 T HN -0.075 nan 8.240 nan 0.000 0.454 69 V N 2.218 122.258 119.914 0.210 0.000 2.295 69 V HA -0.127 3.992 4.120 -0.002 0.000 0.246 69 V C 2.625 178.908 176.094 0.314 0.000 1.049 69 V CA 1.468 63.909 62.300 0.234 0.000 1.024 69 V CB -0.531 31.407 31.823 0.192 0.000 0.648 69 V HN 0.510 nan 8.190 nan 0.000 0.447 70 I N 0.092 120.865 120.570 0.339 0.000 2.226 70 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 70 I C 2.553 178.934 176.117 0.439 0.000 1.100 70 I CA 1.784 63.318 61.300 0.390 0.000 1.374 70 I CB -1.157 37.048 38.000 0.342 0.000 1.057 70 I HN 0.411 nan 8.210 nan 0.000 0.413 71 E N 1.393 121.864 120.200 0.451 0.000 2.051 71 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 71 E C 2.391 179.175 176.600 0.306 0.000 0.991 71 E CA 1.451 58.092 56.400 0.402 0.000 0.799 71 E CB -0.036 29.891 29.700 0.378 0.000 0.748 71 E HN 0.307 nan 8.360 nan 0.000 0.449 72 R N -0.862 119.809 120.500 0.286 0.000 2.092 72 R HA -0.092 4.247 4.340 -0.002 0.000 0.231 72 R C 2.353 178.821 176.300 0.279 0.000 1.119 72 R CA 1.175 57.412 56.100 0.228 0.000 0.970 72 R CB -0.473 29.944 30.300 0.196 0.000 0.864 72 R HN 0.267 nan 8.270 nan 0.000 0.440 73 F N 1.644 121.744 119.950 0.251 0.000 2.102 73 F HA -0.195 4.330 4.527 -0.003 0.000 0.298 73 F C 2.167 178.214 175.800 0.412 0.000 1.105 73 F CA 1.602 59.818 58.000 0.361 0.000 1.239 73 F CB -0.272 38.923 39.000 0.325 0.000 0.991 73 F HN -0.160 nan 8.300 nan 0.000 0.474 74 S N 0.385 116.257 115.700 0.286 0.000 2.356 74 S HA -0.218 4.251 4.470 -0.002 0.000 0.223 74 S C 1.906 176.579 174.600 0.122 0.000 1.032 74 S CA 1.437 59.751 58.200 0.189 0.000 1.005 74 S CB -0.439 62.889 63.200 0.214 0.000 0.867 74 S HN 0.502 nan 8.310 nan 0.000 0.449 75 Q N 0.886 120.748 119.800 0.104 0.000 2.083 75 Q HA -0.030 4.309 4.340 -0.002 0.000 0.198 75 Q C 2.270 178.212 176.000 -0.096 0.000 0.969 75 Q CA 1.033 56.867 55.803 0.051 0.000 0.838 75 Q CB -0.315 28.477 28.738 0.090 0.000 0.900 75 Q HN 0.519 nan 8.270 nan 0.000 0.436 76 K N -0.146 120.153 120.400 -0.169 0.000 2.025 76 K HA -0.153 4.166 4.320 -0.002 0.000 0.207 76 K C 1.602 177.731 176.600 -0.785 0.000 1.049 76 K CA 1.279 57.307 56.287 -0.431 0.000 0.933 76 K CB -0.005 32.180 32.500 -0.526 0.000 0.714 76 K HN 0.100 nan 8.250 nan 0.000 0.438 77 Y N -1.631 118.303 120.300 -0.609 0.000 2.503 77 Y HA 0.111 4.659 4.550 -0.002 0.000 0.278 77 Y C 0.949 176.095 175.900 -1.257 0.000 1.111 77 Y CA 0.411 57.934 58.100 -0.961 0.000 1.270 77 Y CB 0.551 38.351 38.460 -1.100 0.000 1.063 77 Y HN 0.009 nan 8.280 nan 0.000 0.548 78 F N -2.702 116.957 119.950 -0.485 0.000 2.817 78 F HA 0.232 4.758 4.527 -0.001 0.000 0.333 78 F C 0.187 175.815 175.800 -0.286 0.000 1.085 78 F CA -0.265 57.534 58.000 -0.336 0.000 1.170 78 F CB 0.157 39.065 39.000 -0.154 0.000 1.066 78 F HN -0.007 nan 8.300 nan 0.000 0.564 79 H N 0.796 119.913 119.070 0.077 0.000 2.820 79 H HA -0.156 4.399 4.556 -0.002 0.000 0.295 79 H C -0.006 175.375 175.328 0.089 0.000 1.187 79 H CA 1.089 57.165 56.048 0.047 0.000 1.144 79 H CB -2.340 27.428 29.762 0.010 0.000 1.354 79 H HN 0.464 nan 8.280 nan 0.000 0.395 80 I N -2.398 118.275 120.570 0.172 0.000 2.934 80 I HA 0.645 4.814 4.170 -0.002 0.000 0.306 80 I C 0.329 176.530 176.117 0.141 0.000 1.110 80 I CA -1.037 60.355 61.300 0.153 0.000 1.019 80 I CB 2.634 40.723 38.000 0.148 0.000 1.227 80 I HN 0.061 nan 8.210 nan 0.000 0.434 81 S N 2.697 118.480 115.700 0.137 0.000 2.541 81 S HA 0.709 5.177 4.470 -0.002 0.000 0.283 81 S C -2.604 172.059 174.600 0.106 0.000 1.196 81 S CA -1.189 57.102 58.200 0.152 0.000 1.062 81 S CB 0.864 64.168 63.200 0.172 0.000 1.009 81 S HN 0.567 nan 8.310 nan 0.000 0.502 82 P HA 0.402 nan 4.420 nan 0.000 0.274 82 P C -0.811 176.342 177.300 -0.244 0.000 1.237 82 P CA -0.580 62.413 63.100 -0.177 0.000 0.793 82 P CB 0.323 31.717 31.700 -0.511 0.000 0.977 83 I N 1.000 121.401 120.570 -0.281 0.000 2.336 83 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 83 I C -0.374 175.558 176.117 -0.308 0.000 0.991 83 I CA -0.429 60.764 61.300 -0.180 0.000 1.227 83 I CB 0.685 38.572 38.000 -0.188 0.000 1.366 83 I HN 0.247 nan 8.210 nan 0.000 0.466 84 W N 5.632 126.945 121.300 0.022 0.000 2.349 84 W HA 0.480 5.141 4.660 0.002 0.000 0.309 84 W C -0.347 176.062 176.519 -0.183 0.000 1.083 84 W CA -0.713 56.598 57.345 -0.057 0.000 1.224 84 W CB 1.104 30.536 29.460 -0.047 0.000 1.256 84 W HN 0.090 nan 8.180 nan 0.000 0.461 85 V N 4.432 124.217 119.914 -0.216 0.000 2.585 85 V HA 0.158 4.277 4.120 -0.002 0.000 0.296 85 V C 0.256 176.006 176.094 -0.572 0.000 1.035 85 V CA -0.126 61.657 62.300 -0.861 0.000 1.084 85 V CB 0.575 32.007 31.823 -0.651 0.000 0.953 85 V HN 0.531 nan 8.190 nan 0.000 0.483 86 K N 2.768 122.726 120.400 -0.736 0.000 2.551 86 K HA 0.699 5.018 4.320 -0.002 0.000 0.269 86 K C -0.722 175.648 176.600 -0.384 0.000 0.949 86 K CA -0.612 55.453 56.287 -0.370 0.000 0.849 86 K CB 1.932 34.345 32.500 -0.145 0.000 1.411 86 K HN 0.754 nan 8.250 nan 0.000 0.432 87 A N 3.074 125.576 122.820 -0.531 0.000 2.492 87 A HA 0.329 4.648 4.320 -0.002 0.000 0.254 87 A C -0.714 176.612 177.584 -0.430 0.000 1.091 87 A CA 0.339 51.836 52.037 -0.900 0.000 0.768 87 A CB -0.198 17.923 19.000 -1.464 0.000 1.028 87 A HN 0.706 nan 8.150 nan 0.000 0.498 88 K N 2.107 122.447 120.400 -0.102 0.000 2.536 88 K HA 0.393 4.712 4.320 -0.002 0.000 0.269 88 K C -0.963 175.851 176.600 0.356 0.000 0.965 88 K CA -0.864 55.488 56.287 0.108 0.000 0.860 88 K CB 1.116 33.710 32.500 0.157 0.000 1.423 88 K HN 0.584 nan 8.250 nan 0.000 0.438 89 N N -0.351 118.505 118.700 0.260 0.000 2.441 89 N HA 0.387 5.126 4.740 -0.002 0.000 0.251 89 N C 0.196 175.813 175.510 0.179 0.000 1.242 89 N CA 1.384 54.586 53.050 0.254 0.000 0.898 89 N CB 0.965 39.547 38.487 0.158 0.000 1.100 89 N HN 0.868 nan 8.380 nan 0.000 0.443 90 G N -0.399 108.481 108.800 0.133 0.000 2.152 90 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.058 90 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.058 90 G C 0.864 175.784 174.900 0.034 0.000 0.966 90 G CA -0.114 45.029 45.100 0.071 0.000 1.149 90 G HN 0.757 nan 8.290 nan 0.000 0.402 91 C N 0.828 120.143 119.300 0.026 0.000 2.456 91 C HA 0.570 5.029 4.460 -0.002 0.000 0.279 91 C C 0.961 175.911 174.990 -0.067 0.000 1.427 91 C CA 0.450 59.459 59.018 -0.016 0.000 1.778 91 C CB -1.292 26.440 27.740 -0.015 0.000 1.842 91 C HN 0.638 nan 8.230 nan 0.000 0.531 92 V N 1.420 121.264 119.914 -0.115 0.000 2.604 92 V HA 0.380 4.499 4.120 -0.002 0.000 0.305 92 V C -0.477 175.337 176.094 -0.467 0.000 1.043 92 V CA -0.527 61.540 62.300 -0.388 0.000 0.888 92 V CB 1.739 33.106 31.823 -0.761 0.000 0.995 92 V HN 0.272 nan 8.190 nan 0.000 0.429 93 K N 3.204 123.366 120.400 -0.397 0.000 2.201 93 K HA 0.374 4.693 4.320 -0.002 0.000 0.278 93 K C -1.367 175.043 176.600 -0.318 0.000 1.027 93 K CA -0.203 55.943 56.287 -0.235 0.000 0.909 93 K CB 1.346 33.798 32.500 -0.079 0.000 1.062 93 K HN 0.628 nan 8.250 nan 0.000 0.465 94 W N 2.753 124.116 121.300 0.106 0.000 2.243 94 W HA 0.190 4.852 4.660 0.004 0.000 0.331 94 W C 0.423 177.024 176.519 0.137 0.000 0.895 94 W CA -0.649 56.790 57.345 0.157 0.000 1.580 94 W CB 0.214 29.739 29.460 0.107 0.000 1.568 94 W HN 0.483 nan 8.180 nan 0.000 0.372 95 N N 3.026 121.873 118.700 0.245 0.000 3.259 95 N HA 0.138 4.877 4.740 -0.002 0.000 0.308 95 N C -0.725 174.857 175.510 0.120 0.000 1.334 95 N CA -0.043 53.089 53.050 0.136 0.000 1.202 95 N CB -0.114 38.404 38.487 0.052 0.000 1.485 95 N HN 0.155 nan 8.380 nan 0.000 0.549 96 V N -2.416 117.611 119.914 0.188 0.000 3.158 96 V HA 0.509 4.628 4.120 -0.002 0.000 0.311 96 V C 1.137 177.301 176.094 0.117 0.000 1.181 96 V CA -0.921 61.464 62.300 0.141 0.000 1.054 96 V CB 1.666 33.614 31.823 0.209 0.000 1.085 96 V HN -0.049 nan 8.190 nan 0.000 0.446 97 K N 0.283 120.732 120.400 0.082 0.000 2.057 97 K HA 0.106 4.425 4.320 -0.002 0.000 0.206 97 K C 0.122 176.753 176.600 0.053 0.000 1.050 97 K CA 1.705 58.027 56.287 0.058 0.000 0.935 97 K CB -0.098 32.425 32.500 0.040 0.000 0.715 97 K HN 0.755 nan 8.250 nan 0.000 0.439 98 N N 0.505 119.237 118.700 0.053 0.000 2.750 98 N HA 0.141 4.880 4.740 -0.002 0.000 0.253 98 N C -2.552 172.964 175.510 0.009 0.000 1.408 98 N CA -0.967 52.097 53.050 0.023 0.000 0.780 98 N CB 1.577 40.068 38.487 0.006 0.000 1.191 98 N HN -0.123 nan 8.380 nan 0.000 0.511 99 P HA -0.159 nan 4.420 nan 0.000 0.218 99 P C 1.632 178.805 177.300 -0.212 0.000 1.146 99 P CA 1.281 64.332 63.100 -0.082 0.000 0.813 99 P CB 0.280 31.922 31.700 -0.097 0.000 0.778 100 S N -0.804 114.804 115.700 -0.153 0.000 2.474 100 S HA -0.128 4.341 4.470 -0.002 0.000 0.235 100 S C 1.670 176.185 174.600 -0.142 0.000 0.997 100 S CA 0.931 59.032 58.200 -0.165 0.000 0.949 100 S CB -0.898 62.235 63.200 -0.112 0.000 0.766 100 S HN 0.256 nan 8.310 nan 0.000 0.517 101 E N 0.589 120.727 120.200 -0.104 0.000 2.447 101 E HA 0.165 4.514 4.350 -0.002 0.000 0.195 101 E C -0.407 176.145 176.600 -0.081 0.000 1.028 101 E CA -0.140 56.214 56.400 -0.077 0.000 0.876 101 E CB 0.434 30.110 29.700 -0.039 0.000 0.885 101 E HN 0.344 nan 8.360 nan 0.000 0.500 102 V N 2.029 121.874 119.914 -0.116 0.000 2.529 102 V HA 0.067 4.186 4.120 -0.002 0.000 0.292 102 V C 1.012 177.013 176.094 -0.154 0.000 1.028 102 V CA -0.037 62.192 62.300 -0.119 0.000 1.074 102 V CB 0.716 32.417 31.823 -0.203 0.000 0.958 102 V HN 0.162 nan 8.190 nan 0.000 0.481 103 G N 3.577 112.317 108.800 -0.099 0.000 2.414 103 G HA2 0.287 4.246 3.960 -0.002 0.000 0.236 103 G HA3 0.287 4.246 3.960 -0.002 0.000 0.236 103 G C 1.060 175.880 174.900 -0.135 0.000 1.293 103 G CA 0.133 45.174 45.100 -0.098 0.000 0.869 103 G HN 1.136 nan 8.290 nan 0.000 0.556 104 A N 1.856 124.597 122.820 -0.132 0.000 2.019 104 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 104 A C 2.075 179.582 177.584 -0.129 0.000 1.164 104 A CA 2.011 53.951 52.037 -0.162 0.000 0.644 104 A CB -0.241 18.680 19.000 -0.131 0.000 0.805 104 A HN 0.715 nan 8.150 nan 0.000 0.449 105 D N 0.124 120.473 120.400 -0.086 0.000 2.117 105 D HA -0.188 4.451 4.640 -0.002 0.000 0.198 105 D C 1.877 178.149 176.300 -0.046 0.000 0.982 105 D CA 1.308 55.271 54.000 -0.061 0.000 0.828 105 D CB -0.649 40.125 40.800 -0.044 0.000 0.967 105 D HN 0.516 nan 8.370 nan 0.000 0.464 106 R N 0.620 121.089 120.500 -0.051 0.000 2.073 106 R HA -0.025 4.314 4.340 -0.002 0.000 0.234 106 R C 2.596 178.873 176.300 -0.039 0.000 1.134 106 R CA 1.066 57.145 56.100 -0.034 0.000 0.952 106 R CB -0.652 29.627 30.300 -0.035 0.000 0.850 106 R HN 0.102 nan 8.270 nan 0.000 0.433 107 V N 1.452 121.310 119.914 -0.094 0.000 2.287 107 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 107 V C 2.543 178.680 176.094 0.071 0.000 1.053 107 V CA 2.095 64.384 62.300 -0.017 0.000 1.027 107 V CB -0.856 30.812 31.823 -0.259 0.000 0.646 107 V HN 0.448 nan 8.190 nan 0.000 0.447 108 A N 0.320 123.129 122.820 -0.018 0.000 1.908 108 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 108 A C 2.057 179.695 177.584 0.091 0.000 1.181 108 A CA 2.219 54.272 52.037 0.027 0.000 0.627 108 A CB -0.743 18.242 19.000 -0.025 0.000 0.818 108 A HN 0.606 nan 8.150 nan 0.000 0.445 109 N N 0.075 118.816 118.700 0.069 0.000 2.120 109 N HA -0.121 4.618 4.740 -0.002 0.000 0.188 109 N C 1.687 177.295 175.510 0.164 0.000 1.024 109 N CA 1.632 54.742 53.050 0.101 0.000 0.852 109 N CB -0.630 37.894 38.487 0.061 0.000 1.003 109 N HN 0.277 nan 8.380 nan 0.000 0.424 110 V N 0.643 120.644 119.914 0.144 0.000 2.307 110 V HA -0.139 3.980 4.120 -0.002 0.000 0.245 110 V C 2.431 178.636 176.094 0.185 0.000 1.045 110 V CA 1.011 63.405 62.300 0.156 0.000 1.024 110 V CB -0.488 31.373 31.823 0.063 0.000 0.651 110 V HN 0.050 nan 8.190 nan 0.000 0.449 111 V N 0.478 120.506 119.914 0.191 0.000 2.287 111 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 111 V C 2.739 178.924 176.094 0.152 0.000 1.053 111 V CA 2.240 64.650 62.300 0.183 0.000 1.027 111 V CB -1.190 30.792 31.823 0.264 0.000 0.646 111 V HN 0.568 nan 8.190 nan 0.000 0.447 112 A N -0.705 122.240 122.820 0.209 0.000 1.902 112 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 112 A C 2.118 179.798 177.584 0.161 0.000 1.181 112 A CA 2.116 54.284 52.037 0.219 0.000 0.623 112 A CB -0.728 18.423 19.000 0.253 0.000 0.818 112 A HN 0.535 nan 8.150 nan 0.000 0.443 113 F N 0.693 120.723 119.950 0.133 0.000 2.102 113 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 113 F C 2.240 178.096 175.800 0.093 0.000 1.105 113 F CA 2.066 60.182 58.000 0.194 0.000 1.239 113 F CB -0.271 38.819 39.000 0.151 0.000 0.991 113 F HN 0.026 nan 8.300 nan 0.000 0.474 114 V N 0.643 120.609 119.914 0.086 0.000 2.427 114 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 114 V C 2.447 178.439 176.094 -0.171 0.000 1.051 114 V CA 1.739 64.009 62.300 -0.050 0.000 1.048 114 V CB -0.656 31.177 31.823 0.016 0.000 0.666 114 V HN 0.226 nan 8.190 nan 0.000 0.456 115 K N 0.033 120.313 120.400 -0.200 0.000 2.103 115 K HA -0.069 4.250 4.320 -0.002 0.000 0.204 115 K C 1.942 178.327 176.600 -0.357 0.000 1.052 115 K CA 1.276 57.371 56.287 -0.321 0.000 0.945 115 K CB -0.047 32.098 32.500 -0.593 0.000 0.722 115 K HN 0.584 nan 8.250 nan 0.000 0.443 116 E N -1.660 118.287 120.200 -0.421 0.000 2.372 116 E HA 0.049 4.397 4.350 -0.002 0.000 0.201 116 E C 1.299 177.471 176.600 -0.713 0.000 0.938 116 E CA 0.289 56.337 56.400 -0.587 0.000 0.944 116 E CB 0.366 29.602 29.700 -0.774 0.000 0.937 116 E HN 0.302 nan 8.360 nan 0.000 0.495 117 Y N -0.104 119.944 120.300 -0.419 0.000 2.638 117 Y HA 0.337 4.885 4.550 -0.003 0.000 0.275 117 Y C 1.106 176.660 175.900 -0.578 0.000 1.122 117 Y CA 0.099 57.883 58.100 -0.527 0.000 1.266 117 Y CB 1.735 39.777 38.460 -0.696 0.000 1.317 117 Y HN 0.047 nan 8.280 nan 0.000 0.501 118 G N -0.081 108.356 108.800 -0.605 0.000 2.356 118 G HA2 0.053 4.012 3.960 -0.002 0.000 0.288 118 G HA3 0.053 4.012 3.960 -0.002 0.000 0.288 118 G C -0.687 174.117 174.900 -0.159 0.000 1.302 118 G CA -0.793 44.124 45.100 -0.305 0.000 0.887 118 G HN -0.093 nan 8.290 nan 0.000 0.521 119 K N -0.068 120.357 120.400 0.041 0.000 2.374 119 K HA 0.180 4.499 4.320 -0.002 0.000 0.196 119 K C -0.040 176.689 176.600 0.214 0.000 1.023 119 K CA 0.115 56.471 56.287 0.115 0.000 1.103 119 K CB 0.211 32.737 32.500 0.043 0.000 0.848 119 K HN 0.317 nan 8.250 nan 0.000 0.528 120 N N 0.580 119.473 118.700 0.321 0.000 2.480 120 N HA 0.337 5.076 4.740 -0.002 0.000 0.289 120 N C -0.744 174.932 175.510 0.276 0.000 1.073 120 N CA -0.183 52.997 53.050 0.217 0.000 0.885 120 N CB 2.311 40.874 38.487 0.127 0.000 1.421 120 N HN 0.133 nan 8.380 nan 0.000 0.503 121 G N 0.758 109.531 108.800 -0.044 0.000 2.466 121 G HA2 0.495 4.454 3.960 -0.002 0.000 0.291 121 G HA3 0.495 4.454 3.960 -0.002 0.000 0.291 121 G C -1.699 172.940 174.900 -0.435 0.000 1.460 121 G CA -0.617 44.287 45.100 -0.326 0.000 0.791 121 G HN 0.343 nan 8.290 nan 0.000 0.505 122 I N 0.679 121.039 120.570 -0.351 0.000 2.418 122 I HA 0.439 4.608 4.170 -0.002 0.000 0.287 122 I C -0.509 175.457 176.117 -0.251 0.000 1.008 122 I CA -0.646 60.502 61.300 -0.254 0.000 1.104 122 I CB 1.936 39.856 38.000 -0.134 0.000 1.264 122 I HN 0.226 nan 8.210 nan 0.000 0.438 123 I N 7.042 127.479 120.570 -0.221 0.000 2.354 123 I HA 0.433 4.602 4.170 -0.002 0.000 0.292 123 I C -0.373 175.706 176.117 -0.065 0.000 0.989 123 I CA -0.409 60.804 61.300 -0.146 0.000 1.188 123 I CB 1.427 39.354 38.000 -0.123 0.000 1.342 123 I HN 0.362 nan 8.210 nan 0.000 0.457 124 I N 5.321 125.868 120.570 -0.039 0.000 2.362 124 I HA 0.290 4.459 4.170 -0.002 0.000 0.289 124 I C -0.808 175.305 176.117 -0.007 0.000 0.994 124 I CA -0.367 60.922 61.300 -0.018 0.000 1.158 124 I CB 1.565 39.561 38.000 -0.006 0.000 1.315 124 I HN 0.491 nan 8.210 nan 0.000 0.451 125 D N 8.215 128.611 120.400 -0.005 0.000 2.462 125 D HA 0.369 5.008 4.640 -0.002 0.000 0.245 125 D C -0.736 175.568 176.300 0.006 0.000 1.122 125 D CA -0.418 53.582 54.000 0.001 0.000 0.864 125 D CB 1.218 42.016 40.800 -0.003 0.000 1.098 125 D HN 0.366 nan 8.370 nan 0.000 0.541 126 M N 3.330 122.953 119.600 0.038 0.000 2.261 126 M HA 0.437 4.916 4.480 -0.002 0.000 0.349 126 M C 0.687 177.035 176.300 0.080 0.000 1.305 126 M CA -0.345 54.992 55.300 0.060 0.000 1.240 126 M CB 1.431 34.136 32.600 0.174 0.000 1.394 126 M HN 0.396 nan 8.290 nan 0.000 0.438 127 G N 0.768 109.594 108.800 0.044 0.000 3.264 127 G HA2 0.260 4.219 3.960 -0.002 0.000 0.168 127 G HA3 0.260 4.219 3.960 -0.002 0.000 0.168 127 G C 0.526 175.459 174.900 0.056 0.000 1.145 127 G CA -0.193 44.943 45.100 0.060 0.000 0.855 127 G HN 0.396 nan 8.290 nan 0.000 0.629 128 T N 1.096 115.674 114.554 0.041 0.000 2.684 128 T HA 0.148 4.497 4.350 -0.002 0.000 0.267 128 T C 1.206 175.917 174.700 0.019 0.000 1.036 128 T CA 1.675 63.798 62.100 0.039 0.000 1.148 128 T CB -0.369 68.504 68.868 0.008 0.000 0.863 128 T HN 0.758 nan 8.240 nan 0.000 0.436 129 A N 0.683 123.500 122.820 -0.006 0.000 2.311 129 A HA 0.622 4.941 4.320 -0.002 0.000 0.334 129 A C -0.038 177.516 177.584 -0.049 0.000 1.139 129 A CA -0.581 51.436 52.037 -0.033 0.000 0.830 129 A CB 0.915 19.898 19.000 -0.028 0.000 1.234 129 A HN 0.193 nan 8.150 nan 0.000 0.483 130 T N 1.927 116.426 114.554 -0.092 0.000 2.767 130 T HA 0.554 4.903 4.350 -0.002 0.000 0.284 130 T C 0.231 174.894 174.700 -0.062 0.000 0.973 130 T CA -0.003 62.038 62.100 -0.098 0.000 0.996 130 T CB 0.649 69.401 68.868 -0.193 0.000 0.927 130 T HN 0.881 nan 8.240 nan 0.000 0.456 131 T N 0.175 114.709 114.554 -0.033 0.000 2.895 131 T HA 0.737 5.086 4.350 -0.002 0.000 0.283 131 T C -0.384 174.309 174.700 -0.011 0.000 1.014 131 T CA -0.784 61.308 62.100 -0.013 0.000 1.037 131 T CB 1.234 70.107 68.868 0.009 0.000 1.006 131 T HN 0.255 nan 8.240 nan 0.000 0.468 132 V N 2.426 122.337 119.914 -0.005 0.000 2.448 132 V HA 0.514 4.633 4.120 -0.002 0.000 0.295 132 V C -0.843 175.254 176.094 0.006 0.000 1.025 132 V CA -0.771 61.521 62.300 -0.014 0.000 0.859 132 V CB 1.637 33.444 31.823 -0.027 0.000 0.988 132 V HN 0.959 nan 8.190 nan 0.000 0.431 133 D N 3.599 124.002 120.400 0.004 0.000 2.649 133 D HA 0.517 5.156 4.640 -0.002 0.000 0.249 133 D C -1.053 175.207 176.300 -0.067 0.000 1.112 133 D CA -0.361 53.683 54.000 0.073 0.000 0.850 133 D CB 2.961 43.892 40.800 0.219 0.000 1.399 133 D HN 0.376 nan 8.370 nan 0.000 0.503 134 L N 2.509 123.624 121.223 -0.180 0.000 2.322 134 L HA 0.510 4.849 4.340 -0.002 0.000 0.281 134 L C -1.380 175.329 176.870 -0.269 0.000 1.014 134 L CA -0.562 54.110 54.840 -0.281 0.000 0.815 134 L CB 1.708 43.539 42.059 -0.380 0.000 1.247 134 L HN 0.118 nan 8.230 nan 0.000 0.421 135 V N 5.733 125.507 119.914 -0.233 0.000 2.483 135 V HA 0.612 4.730 4.120 -0.002 0.000 0.297 135 V C -0.725 175.290 176.094 -0.133 0.000 1.027 135 V CA -0.640 61.578 62.300 -0.138 0.000 0.855 135 V CB 1.852 33.649 31.823 -0.043 0.000 0.995 135 V HN 0.519 nan 8.190 nan 0.000 0.424 136 V N 4.041 123.879 119.914 -0.126 0.000 2.525 136 V HA 0.471 4.590 4.120 -0.002 0.000 0.299 136 V C 0.494 176.577 176.094 -0.018 0.000 1.034 136 V CA -0.774 61.480 62.300 -0.077 0.000 0.863 136 V CB 1.435 33.183 31.823 -0.125 0.000 0.999 136 V HN 0.987 nan 8.190 nan 0.000 0.423 137 N N 3.776 122.487 118.700 0.019 0.000 2.716 137 N HA -0.214 4.525 4.740 -0.002 0.000 0.250 137 N C 1.083 176.591 175.510 -0.002 0.000 1.033 137 N CA 1.881 54.942 53.050 0.018 0.000 0.727 137 N CB -0.923 37.576 38.487 0.021 0.000 0.950 137 N HN 1.722 nan 8.380 nan 0.000 0.541 138 G N -2.114 106.686 108.800 -0.001 0.000 2.162 138 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 138 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 138 G C 0.001 174.844 174.900 -0.095 0.000 0.976 138 G CA 0.657 45.736 45.100 -0.035 0.000 0.655 138 G HN 1.133 nan 8.290 nan 0.000 0.533 139 S N -0.420 115.231 115.700 -0.081 0.000 2.437 139 S HA 0.581 5.050 4.470 -0.002 0.000 0.305 139 S C -0.178 174.361 174.600 -0.102 0.000 1.109 139 S CA -0.716 57.421 58.200 -0.105 0.000 1.099 139 S CB 0.644 63.809 63.200 -0.058 0.000 1.004 139 S HN 0.802 nan 8.310 nan 0.000 0.475 140 Y N 4.351 124.486 120.300 -0.275 0.000 2.496 140 Y HA 0.286 4.831 4.550 -0.008 0.000 0.334 140 Y C 1.071 176.931 175.900 -0.067 0.000 1.080 140 Y CA 0.074 58.061 58.100 -0.189 0.000 1.355 140 Y CB 0.678 39.010 38.460 -0.213 0.000 1.193 140 Y HN 0.718 nan 8.280 nan 0.000 0.523 141 E N 4.072 123.900 120.200 -0.620 0.000 2.460 141 E HA 0.273 4.622 4.350 -0.002 0.000 0.200 141 E C 0.980 177.256 176.600 -0.539 0.000 1.011 141 E CA 0.692 56.825 56.400 -0.446 0.000 0.912 141 E CB 0.498 29.979 29.700 -0.366 0.000 0.953 141 E HN 0.997 nan 8.360 nan 0.000 0.494 142 G N -0.359 107.805 108.800 -1.059 0.000 2.342 142 G HA2 0.198 4.157 3.960 -0.002 0.000 0.220 142 G HA3 0.198 4.157 3.960 -0.002 0.000 0.220 142 G C 0.162 174.828 174.900 -0.390 0.000 1.243 142 G CA -0.162 44.568 45.100 -0.616 0.000 1.083 142 G HN 0.536 nan 8.290 nan 0.000 0.500 143 G N -1.681 107.031 108.800 -0.146 0.000 2.512 143 G HA2 0.812 4.771 3.960 -0.002 0.000 0.181 143 G HA3 0.812 4.771 3.960 -0.002 0.000 0.181 143 G C -0.577 174.307 174.900 -0.026 0.000 1.173 143 G CA 1.365 46.421 45.100 -0.074 0.000 0.988 143 G HN 2.594 nan 8.290 nan 0.000 0.485 144 A N -0.916 121.899 122.820 -0.008 0.000 2.556 144 A HA 0.852 5.171 4.320 -0.002 0.000 0.294 144 A C -1.427 176.154 177.584 -0.004 0.000 1.091 144 A CA -0.519 51.513 52.037 -0.008 0.000 0.704 144 A CB 1.379 20.370 19.000 -0.016 0.000 1.300 144 A HN 0.990 nan 8.150 nan 0.000 0.406 145 I N 1.202 121.766 120.570 -0.010 0.000 2.466 145 I HA 0.460 4.629 4.170 -0.002 0.000 0.289 145 I C -1.371 174.726 176.117 -0.033 0.000 1.026 145 I CA -0.502 60.787 61.300 -0.018 0.000 1.078 145 I CB 1.838 39.833 38.000 -0.009 0.000 1.249 145 I HN 0.463 nan 8.210 nan 0.000 0.429 146 L N 7.672 128.862 121.223 -0.054 0.000 2.341 146 L HA 0.643 4.982 4.340 -0.002 0.000 0.267 146 L C -2.452 174.365 176.870 -0.087 0.000 1.009 146 L CA -1.706 53.088 54.840 -0.075 0.000 0.819 146 L CB 1.299 43.292 42.059 -0.110 0.000 1.323 146 L HN 0.280 nan 8.230 nan 0.000 0.425 147 P HA 0.176 nan 4.420 nan 0.000 0.268 147 P C -0.055 177.162 177.300 -0.138 0.000 1.205 147 P CA -0.226 62.828 63.100 -0.077 0.000 0.771 147 P CB 0.505 32.172 31.700 -0.056 0.000 0.858 148 G N 0.961 109.700 108.800 -0.101 0.000 2.616 148 G HA2 0.150 4.109 3.960 -0.002 0.000 0.268 148 G HA3 0.150 4.109 3.960 -0.002 0.000 0.268 148 G C 0.368 175.205 174.900 -0.105 0.000 1.213 148 G CA -0.498 44.513 45.100 -0.148 0.000 0.926 148 G HN 0.341 nan 8.290 nan 0.000 0.523 149 F N -0.740 119.247 119.950 0.061 0.000 2.102 149 F HA -0.016 4.511 4.527 0.000 0.000 0.298 149 F C 2.192 178.041 175.800 0.082 0.000 1.105 149 F CA 1.434 59.466 58.000 0.054 0.000 1.239 149 F CB -0.346 38.688 39.000 0.057 0.000 0.991 149 F HN 0.430 nan 8.300 nan 0.000 0.474 150 F N 0.484 120.564 119.950 0.216 0.000 2.146 150 F HA -0.230 4.296 4.527 -0.003 0.000 0.298 150 F C 2.496 178.371 175.800 0.126 0.000 1.096 150 F CA 1.451 59.536 58.000 0.143 0.000 1.275 150 F CB -0.454 38.605 39.000 0.098 0.000 1.008 150 F HN -0.052 nan 8.300 nan 0.000 0.480 151 M N -0.317 119.341 119.600 0.096 0.000 2.108 151 M HA -0.293 4.186 4.480 -0.002 0.000 0.261 151 M C 2.085 178.359 176.300 -0.044 0.000 1.066 151 M CA 2.005 57.314 55.300 0.015 0.000 1.107 151 M CB -0.189 32.437 32.600 0.044 0.000 1.356 151 M HN 0.285 nan 8.290 nan 0.000 0.406 152 M N -0.287 119.294 119.600 -0.031 0.000 2.077 152 M HA -0.168 4.311 4.480 -0.002 0.000 0.261 152 M C 2.178 178.447 176.300 -0.051 0.000 1.070 152 M CA 2.005 57.289 55.300 -0.028 0.000 1.125 152 M CB -0.686 31.911 32.600 -0.005 0.000 1.339 152 M HN 0.451 nan 8.290 nan 0.000 0.409 153 V N -2.646 117.218 119.914 -0.083 0.000 2.407 153 V HA -0.273 3.845 4.120 -0.002 0.000 0.248 153 V C 2.294 178.299 176.094 -0.149 0.000 1.055 153 V CA 2.002 64.240 62.300 -0.102 0.000 1.049 153 V CB -1.425 30.344 31.823 -0.089 0.000 0.662 153 V HN 0.510 nan 8.190 nan 0.000 0.455 154 H N 1.611 120.425 119.070 -0.426 0.000 2.389 154 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 154 H C 2.595 177.890 175.328 -0.054 0.000 1.081 154 H CA 2.143 58.022 56.048 -0.282 0.000 1.345 154 H CB 0.070 29.541 29.762 -0.486 0.000 1.393 154 H HN 0.716 nan 8.280 nan 0.000 0.520 155 S N 0.217 115.901 115.700 -0.028 0.000 2.399 155 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 155 S C 2.376 176.940 174.600 -0.060 0.000 1.022 155 S CA 0.837 59.017 58.200 -0.034 0.000 0.983 155 S CB -0.689 62.504 63.200 -0.011 0.000 0.803 155 S HN 0.345 nan 8.310 nan 0.000 0.480 156 L N -0.384 120.818 121.223 -0.035 0.000 2.093 156 L HA 0.062 4.401 4.340 -0.002 0.000 0.208 156 L C 2.510 179.383 176.870 0.004 0.000 1.085 156 L CA 1.448 56.279 54.840 -0.013 0.000 0.755 156 L CB -0.539 41.524 42.059 0.007 0.000 0.904 156 L HN 0.328 nan 8.230 nan 0.000 0.435 157 F N 0.788 120.633 119.950 -0.176 0.000 2.084 157 F HA -0.158 4.368 4.527 -0.002 0.000 0.296 157 F C 2.631 178.311 175.800 -0.200 0.000 1.111 157 F CA 1.477 59.363 58.000 -0.191 0.000 1.224 157 F CB -0.262 38.579 39.000 -0.264 0.000 0.991 157 F HN -0.131 nan 8.300 nan 0.000 0.471 158 R N 0.285 120.478 120.500 -0.511 0.000 2.148 158 R HA 0.071 4.410 4.340 -0.002 0.000 0.223 158 R C 2.198 178.312 176.300 -0.311 0.000 1.088 158 R CA 1.004 56.770 56.100 -0.556 0.000 0.985 158 R CB -1.514 28.556 30.300 -0.384 0.000 0.880 158 R HN 0.454 nan 8.270 nan 0.000 0.451 159 G N 0.414 109.095 108.800 -0.199 0.000 3.088 159 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.217 159 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.217 159 G C 0.244 175.083 174.900 -0.102 0.000 1.159 159 G CA 0.403 45.430 45.100 -0.122 0.000 0.760 159 G HN 0.354 nan 8.290 nan 0.000 0.550 160 T N -4.430 110.052 114.554 -0.119 0.000 2.906 160 T HA 0.662 5.011 4.350 -0.002 0.000 0.295 160 T C 1.134 175.777 174.700 -0.094 0.000 1.075 160 T CA 0.214 62.267 62.100 -0.079 0.000 1.005 160 T CB 1.897 70.741 68.868 -0.041 0.000 1.136 160 T HN 0.098 nan 8.240 nan 0.000 0.498 161 A N 1.086 123.870 122.820 -0.061 0.000 1.897 161 A HA 0.142 4.461 4.320 -0.002 0.000 0.215 161 A C 2.065 179.633 177.584 -0.025 0.000 1.181 161 A CA 0.913 52.918 52.037 -0.053 0.000 0.620 161 A CB -0.544 18.435 19.000 -0.035 0.000 0.821 161 A HN 0.859 nan 8.150 nan 0.000 0.443 162 K N -0.890 119.506 120.400 -0.006 0.000 2.352 162 K HA 0.316 4.635 4.320 -0.002 0.000 0.194 162 K C -0.265 176.361 176.600 0.044 0.000 1.038 162 K CA -0.132 56.165 56.287 0.017 0.000 1.023 162 K CB 0.143 32.649 32.500 0.011 0.000 0.840 162 K HN 0.347 nan 8.250 nan 0.000 0.519 163 L N 3.708 124.963 121.223 0.054 0.000 2.326 163 L HA 0.263 4.602 4.340 -0.002 0.000 0.278 163 L C -2.079 174.904 176.870 0.189 0.000 1.092 163 L CA -2.116 52.775 54.840 0.085 0.000 0.810 163 L CB 0.432 42.529 42.059 0.064 0.000 1.153 163 L HN -0.067 nan 8.230 nan 0.000 0.439 164 P HA 0.133 nan 4.420 nan 0.000 0.278 164 P C -0.875 176.402 177.300 -0.039 0.000 1.266 164 P CA -0.751 62.401 63.100 0.086 0.000 0.807 164 P CB 1.278 32.979 31.700 0.002 0.000 1.094 165 L N 1.571 122.527 121.223 -0.446 0.000 2.315 165 L HA 0.207 4.546 4.340 -0.002 0.000 0.283 165 L C -0.592 176.169 176.870 -0.183 0.000 1.089 165 L CA -0.111 54.460 54.840 -0.450 0.000 0.833 165 L CB 0.024 41.587 42.059 -0.826 0.000 1.170 165 L HN 0.031 nan 8.230 nan 0.000 0.442 166 V N 4.351 124.217 119.914 -0.079 0.000 2.532 166 V HA 0.361 4.480 4.120 -0.002 0.000 0.295 166 V C 0.048 176.154 176.094 0.021 0.000 1.041 166 V CA -0.870 61.418 62.300 -0.020 0.000 0.926 166 V CB 1.674 33.499 31.823 0.004 0.000 0.992 166 V HN 0.740 nan 8.190 nan 0.000 0.457 167 E N 2.662 122.881 120.200 0.031 0.000 2.360 167 E HA 0.193 4.542 4.350 -0.002 0.000 0.269 167 E C -0.624 176.002 176.600 0.043 0.000 1.022 167 E CA -0.071 56.362 56.400 0.055 0.000 0.887 167 E CB 1.234 30.953 29.700 0.032 0.000 0.990 167 E HN 0.419 nan 8.360 nan 0.000 0.426 168 V N 6.135 126.085 119.914 0.059 0.000 2.397 168 V HA 0.151 4.270 4.120 -0.002 0.000 0.262 168 V C 0.252 176.302 176.094 -0.073 0.000 1.047 168 V CA 0.344 62.643 62.300 -0.001 0.000 1.003 168 V CB -0.307 31.529 31.823 0.022 0.000 1.037 168 V HN 0.556 nan 8.190 nan 0.000 0.480 169 K N 6.761 127.109 120.400 -0.086 0.000 2.535 169 K HA 0.498 4.817 4.320 -0.002 0.000 0.251 169 K C -3.007 173.518 176.600 -0.126 0.000 0.942 169 K CA -1.886 54.343 56.287 -0.097 0.000 0.798 169 K CB 2.872 35.348 32.500 -0.039 0.000 1.267 169 K HN 0.254 nan 8.250 nan 0.000 0.434 170 P HA 0.021 nan 4.420 nan 0.000 0.268 170 P C -1.304 175.857 177.300 -0.232 0.000 1.208 170 P CA -0.199 62.781 63.100 -0.200 0.000 0.777 170 P CB 0.822 32.411 31.700 -0.185 0.000 0.875 171 A N 2.189 124.782 122.820 -0.378 0.000 2.301 171 A HA 0.370 4.689 4.320 -0.002 0.000 0.298 171 A C 0.146 177.285 177.584 -0.740 0.000 1.185 171 A CA -0.369 51.154 52.037 -0.857 0.000 0.830 171 A CB 0.024 18.305 19.000 -1.200 0.000 1.112 171 A HN 0.595 nan 8.150 nan 0.000 0.508 172 D N 1.007 121.006 120.400 -0.669 0.000 2.895 172 D HA 0.394 5.033 4.640 -0.002 0.000 0.258 172 D C -0.634 175.607 176.300 -0.099 0.000 1.311 172 D CA -0.198 53.648 54.000 -0.258 0.000 0.843 172 D CB -0.780 39.983 40.800 -0.063 0.000 1.055 172 D HN 0.270 nan 8.370 nan 0.000 0.486 173 F N -2.605 117.363 119.950 0.029 0.000 2.668 173 F HA 0.427 4.953 4.527 -0.002 0.000 0.309 173 F C 0.709 176.536 175.800 0.045 0.000 1.117 173 F CA -1.508 56.510 58.000 0.029 0.000 0.951 173 F CB 0.869 39.882 39.000 0.020 0.000 1.323 173 F HN -0.241 nan 8.300 nan 0.000 0.451 174 V N -0.731 119.340 119.914 0.261 0.000 3.354 174 V HA 0.362 4.481 4.120 -0.002 0.000 0.258 174 V C 0.083 176.311 176.094 0.223 0.000 1.159 174 V CA 0.733 63.143 62.300 0.183 0.000 1.125 174 V CB -0.164 31.722 31.823 0.105 0.000 0.774 174 V HN 0.918 nan 8.190 nan 0.000 0.464 175 V N -1.795 118.282 119.914 0.272 0.000 2.709 175 V HA 0.959 5.078 4.120 -0.002 0.000 0.308 175 V C 0.304 176.493 176.094 0.160 0.000 1.062 175 V CA -0.229 62.193 62.300 0.202 0.000 0.901 175 V CB 0.800 32.676 31.823 0.089 0.000 1.003 175 V HN 0.334 nan 8.190 nan 0.000 0.425 176 G N 2.168 111.036 108.800 0.114 0.000 2.444 176 G HA2 0.501 4.460 3.960 -0.002 0.000 0.268 176 G HA3 0.501 4.460 3.960 -0.002 0.000 0.268 176 G C 0.303 175.095 174.900 -0.181 0.000 1.203 176 G CA -0.547 44.458 45.100 -0.159 0.000 0.835 176 G HN 0.747 nan 8.290 nan 0.000 0.543 177 K N 0.315 120.538 120.400 -0.293 0.000 2.358 177 K HA 0.166 4.485 4.320 -0.002 0.000 0.200 177 K C -0.134 176.390 176.600 -0.127 0.000 1.030 177 K CA 0.150 56.329 56.287 -0.181 0.000 1.097 177 K CB 0.863 33.241 32.500 -0.204 0.000 0.862 177 K HN 0.812 nan 8.250 nan 0.000 0.534 178 D N -2.593 117.735 120.400 -0.121 0.000 2.677 178 D HA 0.133 4.772 4.640 -0.002 0.000 0.298 178 D C 0.703 176.980 176.300 -0.037 0.000 1.250 178 D CA -0.561 53.400 54.000 -0.066 0.000 0.888 178 D CB 0.315 41.078 40.800 -0.062 0.000 1.397 178 D HN -0.281 nan 8.370 nan 0.000 0.461 179 T N -0.166 114.379 114.554 -0.015 0.000 2.708 179 T HA -0.120 4.229 4.350 -0.002 0.000 0.266 179 T C 1.138 175.849 174.700 0.018 0.000 1.037 179 T CA 1.990 64.093 62.100 0.005 0.000 1.146 179 T CB -0.265 68.609 68.868 0.010 0.000 0.865 179 T HN 0.470 nan 8.240 nan 0.000 0.435 180 E N 1.324 121.532 120.200 0.014 0.000 2.077 180 E HA -0.091 4.258 4.350 -0.002 0.000 0.193 180 E C 2.273 178.915 176.600 0.070 0.000 0.989 180 E CA 1.040 57.459 56.400 0.031 0.000 0.800 180 E CB -0.263 29.449 29.700 0.021 0.000 0.746 180 E HN 0.585 nan 8.360 nan 0.000 0.452 181 E N 0.319 120.553 120.200 0.056 0.000 2.110 181 E HA -0.161 4.188 4.350 -0.002 0.000 0.193 181 E C 1.810 178.545 176.600 0.225 0.000 0.988 181 E CA 0.957 57.446 56.400 0.149 0.000 0.804 181 E CB -0.178 29.384 29.700 -0.230 0.000 0.745 181 E HN 0.207 nan 8.360 nan 0.000 0.458 182 N N 0.855 119.617 118.700 0.102 0.000 2.061 182 N HA -0.163 4.576 4.740 -0.002 0.000 0.193 182 N C 1.788 177.362 175.510 0.107 0.000 1.030 182 N CA 1.150 54.264 53.050 0.107 0.000 0.856 182 N CB -0.127 38.393 38.487 0.054 0.000 1.023 182 N HN 0.136 nan 8.380 nan 0.000 0.424 183 I N 0.207 120.827 120.570 0.083 0.000 2.286 183 I HA -0.185 3.984 4.170 -0.002 0.000 0.245 183 I C 2.147 178.305 176.117 0.069 0.000 1.104 183 I CA 0.822 62.160 61.300 0.064 0.000 1.397 183 I CB -0.129 37.898 38.000 0.045 0.000 1.072 183 I HN 0.100 nan 8.210 nan 0.000 0.417 184 R N 0.337 120.892 120.500 0.092 0.000 2.083 184 R HA -0.204 4.135 4.340 -0.002 0.000 0.237 184 R C 2.291 178.601 176.300 0.016 0.000 1.137 184 R CA 1.431 57.566 56.100 0.059 0.000 0.951 184 R CB -0.557 29.798 30.300 0.092 0.000 0.851 184 R HN 0.220 nan 8.270 nan 0.000 0.434 185 L N 0.302 121.570 121.223 0.076 0.000 2.046 185 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 185 L C 2.077 178.951 176.870 0.007 0.000 1.077 185 L CA 2.216 57.071 54.840 0.024 0.000 0.747 185 L CB -0.935 41.227 42.059 0.172 0.000 0.896 185 L HN 0.188 nan 8.230 nan 0.000 0.432 186 G N -1.381 107.446 108.800 0.045 0.000 2.394 186 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.215 186 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.215 186 G C 1.420 176.327 174.900 0.013 0.000 1.165 186 G CA 0.963 46.084 45.100 0.034 0.000 0.784 186 G HN 0.324 nan 8.290 nan 0.000 0.535 187 V N 0.047 119.980 119.914 0.031 0.000 2.426 187 V HA -0.045 4.074 4.120 -0.002 0.000 0.242 187 V C 2.865 179.040 176.094 0.135 0.000 1.036 187 V CA 1.178 63.519 62.300 0.068 0.000 1.044 187 V CB 0.194 32.072 31.823 0.092 0.000 0.688 187 V HN 0.224 nan 8.190 nan 0.000 0.462 188 V N 0.477 120.437 119.914 0.076 0.000 2.278 188 V HA -0.157 3.962 4.120 -0.002 0.000 0.238 188 V C 2.101 178.161 176.094 -0.055 0.000 1.039 188 V CA 2.084 64.418 62.300 0.056 0.000 1.017 188 V CB -0.946 30.784 31.823 -0.155 0.000 0.657 188 V HN 0.524 nan 8.190 nan 0.000 0.462 189 N N 0.864 119.417 118.700 -0.246 0.000 2.104 189 N HA -0.161 4.578 4.740 -0.002 0.000 0.190 189 N C 1.909 176.848 175.510 -0.952 0.000 1.024 189 N CA 1.557 54.245 53.050 -0.603 0.000 0.853 189 N CB -0.385 37.794 38.487 -0.513 0.000 1.008 189 N HN 0.552 nan 8.380 nan 0.000 0.424 190 G N 0.842 109.370 108.800 -0.453 0.000 2.446 190 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 190 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 190 G C 1.727 176.532 174.900 -0.158 0.000 1.168 190 G CA 0.852 45.806 45.100 -0.242 0.000 0.771 190 G HN 0.228 nan 8.290 nan 0.000 0.551 191 S N -0.152 115.495 115.700 -0.087 0.000 2.383 191 S HA -0.087 4.382 4.470 -0.002 0.000 0.227 191 S C 2.508 177.085 174.600 -0.038 0.000 1.026 191 S CA 1.037 59.197 58.200 -0.068 0.000 0.981 191 S CB -0.196 62.915 63.200 -0.149 0.000 0.818 191 S HN 0.188 nan 8.310 nan 0.000 0.472 192 V N 1.077 120.969 119.914 -0.037 0.000 2.332 192 V HA -0.191 3.928 4.120 -0.002 0.000 0.248 192 V C 2.040 178.193 176.094 0.098 0.000 1.055 192 V CA 1.597 63.903 62.300 0.010 0.000 1.038 192 V CB -0.880 30.929 31.823 -0.023 0.000 0.651 192 V HN 0.480 nan 8.190 nan 0.000 0.450 193 Y N 0.660 120.985 120.300 0.042 0.000 2.242 193 Y HA -0.032 4.517 4.550 -0.002 0.000 0.291 193 Y C 2.537 178.447 175.900 0.016 0.000 1.137 193 Y CA 0.419 58.534 58.100 0.024 0.000 1.181 193 Y CB -1.611 36.861 38.460 0.019 0.000 0.989 193 Y HN 0.207 nan 8.280 nan 0.000 0.527 194 A N 0.461 123.358 122.820 0.129 0.000 1.883 194 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 194 A C 2.362 179.975 177.584 0.048 0.000 1.186 194 A CA 1.665 53.741 52.037 0.064 0.000 0.624 194 A CB -1.164 17.842 19.000 0.011 0.000 0.822 194 A HN 0.441 nan 8.150 nan 0.000 0.444 195 L N -0.787 120.459 121.223 0.040 0.000 2.046 195 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 195 L C 2.604 179.506 176.870 0.053 0.000 1.077 195 L CA 1.692 56.551 54.840 0.031 0.000 0.747 195 L CB -0.634 41.441 42.059 0.026 0.000 0.896 195 L HN 0.465 nan 8.230 nan 0.000 0.432 196 E N -0.016 120.237 120.200 0.088 0.000 2.118 196 E HA -0.195 4.154 4.350 -0.002 0.000 0.195 196 E C 2.215 178.850 176.600 0.058 0.000 0.992 196 E CA 1.104 57.554 56.400 0.083 0.000 0.804 196 E CB -0.308 29.461 29.700 0.116 0.000 0.741 196 E HN 0.585 nan 8.360 nan 0.000 0.458 197 G N 1.078 109.915 108.800 0.061 0.000 2.402 197 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 197 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 197 G C 1.594 176.512 174.900 0.031 0.000 1.162 197 G CA 0.447 45.571 45.100 0.041 0.000 0.777 197 G HN 0.106 nan 8.290 nan 0.000 0.539 198 I N 0.424 121.011 120.570 0.028 0.000 2.202 198 I HA -0.108 4.061 4.170 -0.002 0.000 0.242 198 I C 2.643 178.771 176.117 0.019 0.000 1.091 198 I CA 0.781 62.092 61.300 0.018 0.000 1.368 198 I CB -0.181 37.824 38.000 0.007 0.000 1.058 198 I HN 0.130 nan 8.210 nan 0.000 0.410 199 I N 0.698 121.280 120.570 0.020 0.000 2.226 199 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 199 I C 2.672 178.807 176.117 0.029 0.000 1.100 199 I CA 1.646 62.957 61.300 0.019 0.000 1.374 199 I CB -0.846 37.167 38.000 0.023 0.000 1.057 199 I HN 0.258 nan 8.210 nan 0.000 0.413 200 G N 0.428 109.246 108.800 0.030 0.000 2.446 200 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.217 200 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.217 200 G C 1.781 176.699 174.900 0.030 0.000 1.168 200 G CA 0.841 45.957 45.100 0.028 0.000 0.771 200 G HN 0.276 nan 8.290 nan 0.000 0.551 201 R N -0.055 120.464 120.500 0.031 0.000 2.092 201 R HA 0.118 4.457 4.340 -0.002 0.000 0.231 201 R C 2.553 178.888 176.300 0.059 0.000 1.119 201 R CA 0.775 56.894 56.100 0.032 0.000 0.970 201 R CB -0.302 30.014 30.300 0.025 0.000 0.864 201 R HN 0.427 nan 8.270 nan 0.000 0.440 202 I N 0.921 121.538 120.570 0.078 0.000 2.163 202 I HA -0.317 3.852 4.170 -0.002 0.000 0.243 202 I C 2.054 178.281 176.117 0.184 0.000 1.085 202 I CA 1.585 62.978 61.300 0.154 0.000 1.347 202 I CB -0.193 37.851 38.000 0.073 0.000 1.044 202 I HN 0.177 nan 8.210 nan 0.000 0.408 203 K N 0.487 120.946 120.400 0.099 0.000 2.147 203 K HA -0.177 4.142 4.320 -0.002 0.000 0.205 203 K C 1.923 178.558 176.600 0.058 0.000 1.049 203 K CA 1.171 57.508 56.287 0.083 0.000 0.936 203 K CB -0.127 32.403 32.500 0.050 0.000 0.722 203 K HN 0.379 nan 8.250 nan 0.000 0.446 204 E N 0.283 120.504 120.200 0.036 0.000 2.153 204 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 204 E C 1.821 178.400 176.600 -0.035 0.000 0.988 204 E CA 1.090 57.491 56.400 0.002 0.000 0.811 204 E CB 0.178 29.876 29.700 -0.004 0.000 0.746 204 E HN 0.072 nan 8.360 nan 0.000 0.466 205 V N -0.640 119.240 119.914 -0.056 0.000 2.575 205 V HA -0.118 4.001 4.120 -0.002 0.000 0.242 205 V C 1.141 177.032 176.094 -0.337 0.000 1.045 205 V CA 1.212 63.367 62.300 -0.243 0.000 1.065 205 V CB -0.160 31.441 31.823 -0.370 0.000 0.717 205 V HN 0.243 nan 8.190 nan 0.000 0.467 206 Y N 0.384 120.675 120.300 -0.015 0.000 2.467 206 Y HA 0.564 5.113 4.550 -0.003 0.000 0.250 206 Y C 1.325 177.222 175.900 -0.006 0.000 1.155 206 Y CA 0.444 58.536 58.100 -0.014 0.000 1.249 206 Y CB 0.550 38.997 38.460 -0.021 0.000 1.146 206 Y HN 0.337 nan 8.280 nan 0.000 0.524 207 G N 0.709 109.572 108.800 0.105 0.000 2.710 207 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.668 207 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.668 207 G C -1.027 173.916 174.900 0.071 0.000 1.320 207 G CA -0.501 44.641 45.100 0.070 0.000 0.860 207 G HN 0.156 nan 8.290 nan 0.000 0.538 208 D N 0.599 121.029 120.400 0.050 0.000 2.671 208 D HA 0.348 4.987 4.640 -0.002 0.000 0.228 208 D C 1.344 177.670 176.300 0.044 0.000 1.102 208 D CA -0.085 53.940 54.000 0.041 0.000 1.044 208 D CB -0.734 40.085 40.800 0.031 0.000 1.113 208 D HN 0.551 nan 8.370 nan 0.000 0.480 209 L N 2.234 123.485 121.223 0.045 0.000 2.461 209 L HA 0.257 4.596 4.340 -0.002 0.000 0.272 209 L C -1.560 175.333 176.870 0.037 0.000 1.197 209 L CA -1.600 53.264 54.840 0.041 0.000 0.836 209 L CB 0.198 42.263 42.059 0.011 0.000 1.105 209 L HN 0.190 nan 8.230 nan 0.000 0.477 210 P HA 0.086 nan 4.420 nan 0.000 0.271 210 P C -0.821 176.496 177.300 0.028 0.000 1.216 210 P CA -0.178 62.963 63.100 0.068 0.000 0.776 210 P CB 1.084 32.863 31.700 0.132 0.000 0.881 211 V N 3.895 123.830 119.914 0.034 0.000 2.398 211 V HA 0.231 4.349 4.120 -0.002 0.000 0.286 211 V C 0.368 176.493 176.094 0.053 0.000 1.026 211 V CA -0.632 61.680 62.300 0.020 0.000 0.868 211 V CB 1.897 33.754 31.823 0.057 0.000 0.982 211 V HN 0.266 nan 8.190 nan 0.000 0.443 212 V N 6.112 126.022 119.914 -0.007 0.000 2.435 212 V HA 0.508 4.627 4.120 -0.002 0.000 0.290 212 V C -0.373 175.726 176.094 0.008 0.000 1.030 212 V CA -0.649 61.654 62.300 0.005 0.000 0.881 212 V CB 1.669 33.479 31.823 -0.022 0.000 0.983 212 V HN 0.633 nan 8.190 nan 0.000 0.445 213 L N 4.378 125.620 121.223 0.032 0.000 2.329 213 L HA 0.898 5.237 4.340 -0.002 0.000 0.279 213 L C -0.155 176.705 176.870 -0.017 0.000 1.014 213 L CA 0.752 55.597 54.840 0.009 0.000 0.814 213 L CB 1.958 43.963 42.059 -0.091 0.000 1.257 213 L HN 0.860 nan 8.230 nan 0.000 0.424 214 T N 2.349 116.887 114.554 -0.027 0.000 2.731 214 T HA 0.835 5.184 4.350 -0.002 0.000 0.300 214 T C -0.845 173.844 174.700 -0.018 0.000 1.283 214 T CA -0.049 61.989 62.100 -0.104 0.000 1.005 214 T CB 1.141 69.941 68.868 -0.113 0.000 1.420 214 T HN 1.466 nan 8.240 nan 0.000 0.503 215 G N -0.649 108.129 108.800 -0.037 0.000 2.576 215 G HA2 0.291 4.250 3.960 -0.002 0.000 0.686 215 G HA3 0.291 4.250 3.960 -0.002 0.000 0.686 215 G C 0.709 175.635 174.900 0.043 0.000 1.242 215 G CA 0.058 45.166 45.100 0.013 0.000 0.819 215 G HN 1.351 nan 8.290 nan 0.000 0.655 216 G N -0.919 107.910 108.800 0.048 0.000 2.498 216 G HA2 0.063 4.022 3.960 -0.002 0.000 0.219 216 G HA3 0.063 4.022 3.960 -0.002 0.000 0.219 216 G C 1.181 176.133 174.900 0.086 0.000 1.119 216 G CA 1.526 46.657 45.100 0.052 0.000 0.766 216 G HN 0.751 nan 8.290 nan 0.000 0.552 217 Q N 0.120 120.001 119.800 0.135 0.000 2.219 217 Q HA 0.095 4.434 4.340 -0.002 0.000 0.209 217 Q C 2.330 178.437 176.000 0.179 0.000 0.854 217 Q CA 0.394 56.305 55.803 0.180 0.000 0.960 217 Q CB 0.666 29.599 28.738 0.324 0.000 1.116 217 Q HN 0.566 nan 8.270 nan 0.000 0.500 218 S N 0.230 116.034 115.700 0.174 0.000 2.414 218 S HA -0.086 4.383 4.470 -0.002 0.000 0.227 218 S C 1.834 176.498 174.600 0.107 0.000 1.022 218 S CA 0.570 58.883 58.200 0.188 0.000 0.958 218 S CB 0.030 63.384 63.200 0.257 0.000 0.797 218 S HN 0.156 nan 8.310 nan 0.000 0.493 219 K N 1.790 122.266 120.400 0.127 0.000 2.147 219 K HA -0.000 4.318 4.320 -0.002 0.000 0.205 219 K C 2.152 178.694 176.600 -0.097 0.000 1.049 219 K CA 1.485 57.777 56.287 0.009 0.000 0.936 219 K CB -0.594 31.960 32.500 0.091 0.000 0.722 219 K HN 0.730 nan 8.250 nan 0.000 0.446 220 I N -1.491 119.024 120.570 -0.092 0.000 2.335 220 I HA -0.168 4.001 4.170 -0.002 0.000 0.251 220 I C 1.523 177.522 176.117 -0.197 0.000 1.129 220 I CA 1.430 62.636 61.300 -0.156 0.000 1.402 220 I CB -0.342 37.529 38.000 -0.215 0.000 1.069 220 I HN -0.018 nan 8.210 nan 0.000 0.424 221 V N -1.235 118.562 119.914 -0.195 0.000 3.477 221 V HA 0.179 4.298 4.120 -0.002 0.000 0.297 221 V C 2.228 178.255 176.094 -0.112 0.000 1.433 221 V CA 0.262 62.459 62.300 -0.172 0.000 1.052 221 V CB -0.388 31.320 31.823 -0.192 0.000 0.895 221 V HN 0.454 nan 8.190 nan 0.000 0.438 222 K N 0.779 121.077 120.400 -0.169 0.000 2.152 222 K HA -0.196 4.123 4.320 -0.002 0.000 0.206 222 K C 1.194 177.766 176.600 -0.047 0.000 1.048 222 K CA 2.227 58.377 56.287 -0.229 0.000 0.933 222 K CB -0.502 31.651 32.500 -0.577 0.000 0.721 222 K HN 0.400 nan 8.250 nan 0.000 0.447 223 D N 0.661 121.018 120.400 -0.072 0.000 2.363 223 D HA -0.009 4.629 4.640 -0.002 0.000 0.220 223 D C 1.485 177.783 176.300 -0.002 0.000 0.994 223 D CA 0.905 54.888 54.000 -0.028 0.000 0.890 223 D CB 0.085 40.849 40.800 -0.060 0.000 0.906 223 D HN 0.457 nan 8.370 nan 0.000 0.530 224 M N -0.414 119.186 119.600 0.000 0.000 2.382 224 M HA 0.227 4.706 4.480 -0.002 0.000 0.247 224 M C 0.672 177.014 176.300 0.070 0.000 1.104 224 M CA 0.098 55.411 55.300 0.022 0.000 1.030 224 M CB 1.498 34.094 32.600 -0.007 0.000 1.424 224 M HN -0.156 nan 8.290 nan 0.000 0.486 225 I N 1.098 121.726 120.570 0.097 0.000 2.465 225 I HA 0.294 4.463 4.170 -0.002 0.000 0.291 225 I C -0.327 175.916 176.117 0.211 0.000 1.014 225 I CA -0.846 60.535 61.300 0.136 0.000 1.093 225 I CB 1.627 39.694 38.000 0.113 0.000 1.267 225 I HN -0.043 nan 8.210 nan 0.000 0.431 226 K N 7.491 127.974 120.400 0.139 0.000 2.379 226 K HA 0.212 4.531 4.320 -0.002 0.000 0.284 226 K C -1.146 175.551 176.600 0.162 0.000 1.044 226 K CA 0.039 56.381 56.287 0.092 0.000 0.974 226 K CB 0.252 32.777 32.500 0.041 0.000 0.962 226 K HN 0.695 nan 8.250 nan 0.000 0.474 227 H N 1.555 120.635 119.070 0.017 0.000 3.046 227 H HA 0.222 4.777 4.556 -0.002 0.000 0.361 227 H C -0.747 174.595 175.328 0.023 0.000 1.235 227 H CA -0.833 55.230 56.048 0.025 0.000 1.146 227 H CB 1.402 31.192 29.762 0.046 0.000 1.859 227 H HN 0.503 nan 8.280 nan 0.000 0.548 228 E N 1.265 121.490 120.200 0.042 0.000 2.307 228 E HA 0.362 4.711 4.350 -0.002 0.000 0.195 228 E C -0.022 176.591 176.600 0.023 0.000 0.975 228 E CA 0.448 56.841 56.400 -0.012 0.000 0.878 228 E CB 0.787 30.498 29.700 0.019 0.000 0.845 228 E HN 0.496 nan 8.360 nan 0.000 0.488 229 I N 0.315 120.954 120.570 0.115 0.000 2.534 229 I HA 0.270 4.439 4.170 -0.002 0.000 0.288 229 I C -1.383 174.904 176.117 0.284 0.000 1.077 229 I CA -1.011 60.334 61.300 0.075 0.000 1.051 229 I CB 2.069 39.924 38.000 -0.242 0.000 1.234 229 I HN -0.163 nan 8.210 nan 0.000 0.425 230 F N 6.225 126.255 119.950 0.134 0.000 2.375 230 F HA 0.532 5.058 4.527 -0.002 0.000 0.361 230 F C -0.776 175.052 175.800 0.046 0.000 1.117 230 F CA -0.487 57.564 58.000 0.085 0.000 1.037 230 F CB 0.831 39.918 39.000 0.144 0.000 1.192 230 F HN 0.326 nan 8.300 nan 0.000 0.452 231 D N 5.173 125.297 120.400 -0.459 0.000 2.358 231 D HA 0.154 4.793 4.640 -0.002 0.000 0.253 231 D C 0.368 176.397 176.300 -0.452 0.000 1.288 231 D CA -0.101 53.697 54.000 -0.337 0.000 0.950 231 D CB 0.980 41.762 40.800 -0.030 0.000 1.197 231 D HN 0.724 nan 8.370 nan 0.000 0.550 232 E N 1.157 121.012 120.200 -0.576 0.000 2.338 232 E HA -0.086 4.263 4.350 -0.002 0.000 0.197 232 E C 0.189 176.637 176.600 -0.252 0.000 1.007 232 E CA 0.632 56.779 56.400 -0.421 0.000 0.849 232 E CB 0.487 29.979 29.700 -0.346 0.000 0.774 232 E HN 0.407 nan 8.360 nan 0.000 0.506 233 D N 0.169 120.427 120.400 -0.236 0.000 2.340 233 D HA -0.008 4.631 4.640 -0.002 0.000 0.217 233 D C 1.585 177.739 176.300 -0.243 0.000 1.081 233 D CA -0.053 53.779 54.000 -0.281 0.000 0.842 233 D CB 0.360 40.934 40.800 -0.376 0.000 0.934 233 D HN 0.091 nan 8.370 nan 0.000 0.511 234 L N 1.045 122.191 121.223 -0.128 0.000 1.990 234 L HA -0.225 4.114 4.340 -0.002 0.000 0.213 234 L C 2.129 178.979 176.870 -0.033 0.000 1.072 234 L CA 1.853 56.680 54.840 -0.021 0.000 0.755 234 L CB -0.855 41.226 42.059 0.037 0.000 0.889 234 L HN -0.047 nan 8.230 nan 0.000 0.432 235 T N -0.238 114.278 114.554 -0.063 0.000 2.708 235 T HA -0.139 4.210 4.350 -0.002 0.000 0.266 235 T C 1.972 176.626 174.700 -0.077 0.000 1.037 235 T CA 1.536 63.605 62.100 -0.051 0.000 1.146 235 T CB -0.250 68.583 68.868 -0.059 0.000 0.865 235 T HN 0.168 nan 8.240 nan 0.000 0.435 236 I N 1.393 121.869 120.570 -0.157 0.000 2.286 236 I HA -0.108 4.061 4.170 -0.002 0.000 0.248 236 I C 2.315 178.309 176.117 -0.204 0.000 1.115 236 I CA 1.419 62.605 61.300 -0.189 0.000 1.392 236 I CB -0.851 36.975 38.000 -0.290 0.000 1.065 236 I HN 0.305 nan 8.210 nan 0.000 0.418 237 K N 0.517 120.724 120.400 -0.322 0.000 2.063 237 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 237 K C 2.144 178.811 176.600 0.112 0.000 1.048 237 K CA 1.544 57.738 56.287 -0.156 0.000 0.928 237 K CB -0.518 31.938 32.500 -0.075 0.000 0.713 237 K HN 0.430 nan 8.250 nan 0.000 0.442 238 G N 0.705 109.587 108.800 0.137 0.000 2.422 238 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.218 238 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.218 238 G C 1.551 176.550 174.900 0.166 0.000 1.146 238 G CA 0.661 45.885 45.100 0.206 0.000 0.769 238 G HN 0.094 nan 8.290 nan 0.000 0.547 239 V N 0.017 119.980 119.914 0.083 0.000 2.295 239 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 239 V C 2.271 178.421 176.094 0.094 0.000 1.049 239 V CA 1.898 64.230 62.300 0.054 0.000 1.024 239 V CB -0.810 31.021 31.823 0.013 0.000 0.648 239 V HN 0.510 nan 8.190 nan 0.000 0.447 240 Y N 0.579 120.912 120.300 0.056 0.000 2.097 240 Y HA -0.307 4.242 4.550 -0.001 0.000 0.282 240 Y C 2.785 178.687 175.900 0.005 0.000 1.152 240 Y CA 2.301 60.458 58.100 0.095 0.000 1.136 240 Y CB -0.403 38.120 38.460 0.106 0.000 0.975 240 Y HN 0.340 nan 8.280 nan 0.000 0.498 241 H N -1.201 117.928 119.070 0.098 0.000 2.357 241 H HA -0.181 4.374 4.556 -0.002 0.000 0.301 241 H C 2.176 177.431 175.328 -0.122 0.000 1.082 241 H CA 1.769 57.795 56.048 -0.036 0.000 1.342 241 H CB -1.019 28.815 29.762 0.120 0.000 1.389 241 H HN 0.519 nan 8.280 nan 0.000 0.511 242 F N 0.945 120.867 119.950 -0.048 0.000 2.102 242 F HA -0.222 4.302 4.527 -0.004 0.000 0.298 242 F C 2.362 177.989 175.800 -0.287 0.000 1.105 242 F CA 1.385 59.318 58.000 -0.113 0.000 1.239 242 F CB -0.322 38.634 39.000 -0.074 0.000 0.991 242 F HN 0.072 nan 8.300 nan 0.000 0.474 243 C N -0.754 118.353 119.300 -0.321 0.000 2.507 243 C HA 0.061 4.520 4.460 -0.002 0.000 0.280 243 C C 1.793 176.089 174.990 -1.157 0.000 1.345 243 C CA 0.322 58.838 59.018 -0.837 0.000 1.736 243 C CB -1.186 25.771 27.740 -1.305 0.000 2.060 243 C HN 0.473 nan 8.230 nan 0.000 0.498 244 F N 0.515 120.146 119.950 -0.532 0.000 2.798 244 F HA 0.436 4.964 4.527 0.001 0.000 0.328 244 F C 1.412 176.835 175.800 -0.627 0.000 1.098 244 F CA 0.177 57.748 58.000 -0.716 0.000 1.172 244 F CB -0.894 37.376 39.000 -1.216 0.000 1.072 244 F HN 0.293 nan 8.300 nan 0.000 0.555 245 G N 0.000 108.568 108.800 -0.387 0.000 5.446 245 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 245 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 245 G CA 0.000 45.004 45.100 -0.160 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925