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 3bf1_1_D 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 0.000 176.277 176.300 -0.038 0.000 1.140 -2 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 -2 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 -1 D N 3.386 123.747 120.400 -0.064 0.000 2.434 -1 D HA 0.390 5.026 4.640 -0.005 0.000 0.275 -1 D C -2.317 173.881 176.300 -0.169 0.000 1.172 -1 D CA -0.788 53.158 54.000 -0.089 0.000 0.916 -1 D CB 0.784 41.536 40.800 -0.080 0.000 1.041 -1 D HN 0.100 nan 8.370 nan 0.000 0.501 0 P HA -0.044 nan 4.420 nan 0.000 0.266 0 P C -0.354 176.557 177.300 -0.649 0.000 1.195 0 P CA -0.300 62.549 63.100 -0.419 0.000 0.768 0 P CB 0.821 32.226 31.700 -0.492 0.000 0.838 1 M N 4.069 123.380 119.600 -0.482 0.000 2.162 1 M HA 0.239 4.716 4.480 -0.005 0.000 0.356 1 M C -1.161 174.832 176.300 -0.512 0.000 1.303 1 M CA -0.147 54.917 55.300 -0.393 0.000 1.116 1 M CB 0.030 32.533 32.600 -0.161 0.000 1.632 1 M HN 0.280 nan 8.290 nan 0.000 0.469 2 Y N 4.333 124.541 120.300 -0.153 0.000 2.409 2 Y HA 0.491 5.038 4.550 -0.005 0.000 0.339 2 Y C -0.656 175.223 175.900 -0.036 0.000 1.033 2 Y CA -1.271 56.677 58.100 -0.254 0.000 1.094 2 Y CB 1.523 39.649 38.460 -0.557 0.000 1.210 2 Y HN 0.560 nan 8.280 nan 0.000 0.456 3 L N 4.893 126.209 121.223 0.154 0.000 2.264 3 L HA 0.518 4.855 4.340 -0.005 0.000 0.289 3 L C -1.334 175.698 176.870 0.271 0.000 1.044 3 L CA -0.323 54.635 54.840 0.198 0.000 0.807 3 L CB 0.347 42.469 42.059 0.105 0.000 1.192 3 L HN 0.504 nan 8.230 nan 0.000 0.425 4 L N 6.055 127.446 121.223 0.280 0.000 2.322 4 L HA 0.719 5.056 4.340 -0.005 0.000 0.281 4 L C -0.806 176.112 176.870 0.081 0.000 1.014 4 L CA -0.874 54.093 54.840 0.211 0.000 0.815 4 L CB 1.798 44.002 42.059 0.242 0.000 1.247 4 L HN 0.290 nan 8.230 nan 0.000 0.421 5 V N 0.796 120.684 119.914 -0.043 0.000 2.656 5 V HA 0.380 4.497 4.120 -0.005 0.000 0.307 5 V C -1.044 174.911 176.094 -0.230 0.000 1.051 5 V CA -0.457 61.698 62.300 -0.242 0.000 0.893 5 V CB 2.170 33.827 31.823 -0.277 0.000 0.999 5 V HN 0.702 nan 8.190 nan 0.000 0.426 6 D N 3.303 123.531 120.400 -0.288 0.000 2.446 6 D HA 0.352 4.989 4.640 -0.005 0.000 0.251 6 D C -0.666 175.509 176.300 -0.208 0.000 1.137 6 D CA -0.251 53.630 54.000 -0.197 0.000 0.890 6 D CB 1.608 42.315 40.800 -0.154 0.000 1.071 6 D HN 0.257 nan 8.370 nan 0.000 0.528 7 V N 3.924 123.749 119.914 -0.149 0.000 2.356 7 V HA 0.574 4.691 4.120 -0.005 0.000 0.258 7 V C 1.289 177.346 176.094 -0.062 0.000 1.065 7 V CA -0.300 61.940 62.300 -0.100 0.000 0.935 7 V CB 0.656 32.465 31.823 -0.023 0.000 1.061 7 V HN 0.555 nan 8.190 nan 0.000 0.484 8 G N 2.966 111.731 108.800 -0.059 0.000 2.488 8 G HA2 0.230 4.187 3.960 -0.005 0.000 0.318 8 G HA3 0.230 4.187 3.960 -0.005 0.000 0.318 8 G C 0.718 175.587 174.900 -0.051 0.000 1.188 8 G CA -0.569 44.505 45.100 -0.045 0.000 0.944 8 G HN 0.507 nan 8.290 nan 0.000 0.495 9 N N -0.723 117.945 118.700 -0.054 0.000 2.205 9 N HA -0.154 4.583 4.740 -0.005 0.000 0.186 9 N C 2.265 177.710 175.510 -0.107 0.000 1.015 9 N CA 2.041 55.051 53.050 -0.067 0.000 0.862 9 N CB 0.132 38.588 38.487 -0.052 0.000 0.986 9 N HN 0.654 nan 8.380 nan 0.000 0.429 10 T N -3.244 111.219 114.554 -0.152 0.000 3.026 10 T HA 0.119 4.466 4.350 -0.005 0.000 0.245 10 T C 0.495 174.900 174.700 -0.491 0.000 1.004 10 T CA 0.079 61.979 62.100 -0.333 0.000 1.069 10 T CB 0.193 68.808 68.868 -0.422 0.000 1.005 10 T HN 0.103 nan 8.240 nan 0.000 0.472 11 H N 0.364 119.408 119.070 -0.043 0.000 2.690 11 H HA 0.749 5.302 4.556 -0.006 0.000 0.368 11 H C -1.099 174.201 175.328 -0.047 0.000 1.150 11 H CA -0.746 55.282 56.048 -0.033 0.000 1.174 11 H CB 2.227 31.969 29.762 -0.034 0.000 1.684 11 H HN 0.083 nan 8.280 nan 0.000 0.538 12 S N 1.537 117.300 115.700 0.105 0.000 2.454 12 S HA 0.361 4.828 4.470 -0.005 0.000 0.306 12 S C -0.552 173.973 174.600 -0.126 0.000 1.100 12 S CA -0.797 57.355 58.200 -0.080 0.000 1.087 12 S CB 1.241 64.371 63.200 -0.117 0.000 1.019 12 S HN 0.280 nan 8.310 nan 0.000 0.480 13 V N 4.343 124.101 119.914 -0.260 0.000 2.407 13 V HA 0.472 4.589 4.120 -0.005 0.000 0.278 13 V C -0.991 174.904 176.094 -0.331 0.000 1.037 13 V CA -0.410 61.798 62.300 -0.154 0.000 0.900 13 V CB 0.350 32.114 31.823 -0.099 0.000 0.983 13 V HN 0.752 nan 8.190 nan 0.000 0.459 14 F N 2.987 123.012 119.950 0.126 0.000 2.449 14 F HA 0.642 5.166 4.527 -0.005 0.000 0.342 14 F C 0.413 176.387 175.800 0.291 0.000 1.127 14 F CA -0.183 57.925 58.000 0.180 0.000 0.975 14 F CB 2.037 41.134 39.000 0.162 0.000 1.146 14 F HN 0.437 nan 8.300 nan 0.000 0.444 15 S N 4.612 120.536 115.700 0.372 0.000 2.536 15 S HA 0.846 5.313 4.470 -0.005 0.000 0.287 15 S C -0.889 173.935 174.600 0.373 0.000 1.101 15 S CA -0.639 57.759 58.200 0.330 0.000 0.950 15 S CB 0.903 64.215 63.200 0.187 0.000 1.056 15 S HN 0.553 nan 8.310 nan 0.000 0.481 16 I N 1.352 122.138 120.570 0.360 0.000 2.474 16 I HA 0.816 4.983 4.170 -0.005 0.000 0.294 16 I C -0.368 175.838 176.117 0.148 0.000 1.005 16 I CA -0.449 61.015 61.300 0.274 0.000 1.113 16 I CB 2.121 40.292 38.000 0.285 0.000 1.289 16 I HN 0.525 nan 8.210 nan 0.000 0.436 17 T N 2.366 116.955 114.554 0.059 0.000 2.900 17 T HA 0.404 4.751 4.350 -0.005 0.000 0.303 17 T C -0.024 174.581 174.700 -0.158 0.000 1.142 17 T CA -0.280 61.709 62.100 -0.186 0.000 1.007 17 T CB 2.105 70.648 68.868 -0.542 0.000 1.156 17 T HN 0.873 nan 8.240 nan 0.000 0.490 18 E N 0.524 120.592 120.200 -0.219 0.000 2.490 18 E HA 0.132 4.479 4.350 -0.005 0.000 0.209 18 E C 0.219 176.720 176.600 -0.164 0.000 0.971 18 E CA 0.235 56.521 56.400 -0.190 0.000 0.988 18 E CB 0.581 30.189 29.700 -0.153 0.000 1.029 18 E HN 0.727 nan 8.360 nan 0.000 0.496 19 D N -2.094 118.157 120.400 -0.248 0.000 2.449 19 D HA 0.116 4.753 4.640 -0.005 0.000 0.255 19 D C 1.273 177.351 176.300 -0.371 0.000 1.121 19 D CA 0.525 54.398 54.000 -0.212 0.000 0.830 19 D CB 0.164 40.847 40.800 -0.195 0.000 1.280 19 D HN 0.063 nan 8.370 nan 0.000 0.522 20 G N 0.736 109.038 108.800 -0.831 0.000 2.143 20 G HA2 -0.380 3.577 3.960 -0.005 0.000 0.248 20 G HA3 -0.380 3.577 3.960 -0.005 0.000 0.248 20 G C 0.910 175.360 174.900 -0.749 0.000 0.991 20 G CA 0.869 45.101 45.100 -1.446 0.000 0.689 20 G HN 0.465 nan 8.290 nan 0.000 0.522 21 K N -0.928 119.069 120.400 -0.671 0.000 2.443 21 K HA 0.227 4.544 4.320 -0.005 0.000 0.200 21 K C 1.013 177.418 176.600 -0.326 0.000 1.278 21 K CA 1.121 57.223 56.287 -0.308 0.000 0.925 21 K CB 0.673 33.071 32.500 -0.170 0.000 1.225 21 K HN 0.496 nan 8.250 nan 0.000 0.514 22 T N -0.972 113.253 114.554 -0.549 0.000 2.856 22 T HA 0.655 5.002 4.350 -0.005 0.000 0.283 22 T C -0.640 173.679 174.700 -0.636 0.000 1.008 22 T CA -0.711 61.166 62.100 -0.371 0.000 0.997 22 T CB 1.107 69.859 68.868 -0.194 0.000 0.992 22 T HN -0.143 nan 8.240 nan 0.000 0.454 23 F N 0.608 120.497 119.950 -0.101 0.000 2.547 23 F HA 0.562 5.087 4.527 -0.005 0.000 0.316 23 F C 0.550 176.264 175.800 -0.143 0.000 1.121 23 F CA -1.144 56.795 58.000 -0.102 0.000 0.911 23 F CB 2.272 41.217 39.000 -0.092 0.000 1.179 23 F HN 0.372 nan 8.300 nan 0.000 0.443 24 R N 2.869 123.357 120.500 -0.021 0.000 2.312 24 R HA 0.673 5.010 4.340 -0.005 0.000 0.311 24 R C -0.496 175.554 176.300 -0.417 0.000 1.004 24 R CA -0.872 55.060 56.100 -0.280 0.000 0.902 24 R CB 1.543 31.647 30.300 -0.327 0.000 1.073 24 R HN 0.734 nan 8.270 nan 0.000 0.457 25 R N 2.036 122.161 120.500 -0.625 0.000 2.686 25 R HA 0.484 4.821 4.340 -0.005 0.000 0.283 25 R C -1.185 174.751 176.300 -0.607 0.000 0.978 25 R CA -0.879 54.974 56.100 -0.412 0.000 0.897 25 R CB 1.823 32.029 30.300 -0.158 0.000 1.192 25 R HN 0.435 nan 8.270 nan 0.000 0.457 26 W N 1.339 122.689 121.300 0.083 0.000 2.902 26 W HA 0.566 5.223 4.660 -0.005 0.000 0.346 26 W C -0.275 176.305 176.519 0.101 0.000 1.139 26 W CA -1.024 56.364 57.345 0.071 0.000 1.139 26 W CB 2.436 31.934 29.460 0.064 0.000 1.439 26 W HN 0.470 nan 8.180 nan 0.000 0.558 27 R N 1.316 121.985 120.500 0.281 0.000 2.621 27 R HA 0.709 5.046 4.340 -0.005 0.000 0.284 27 R C -1.297 175.104 176.300 0.168 0.000 0.998 27 R CA -0.456 55.753 56.100 0.181 0.000 0.895 27 R CB 1.908 32.211 30.300 0.005 0.000 1.195 27 R HN 0.488 nan 8.270 nan 0.000 0.450 28 L N 1.486 122.842 121.223 0.222 0.000 2.376 28 L HA 0.494 4.831 4.340 -0.005 0.000 0.258 28 L C -0.096 176.902 176.870 0.212 0.000 1.013 28 L CA -1.114 53.816 54.840 0.149 0.000 0.822 28 L CB 2.339 44.461 42.059 0.106 0.000 1.388 28 L HN 0.757 nan 8.230 nan 0.000 0.413 29 S N -1.015 114.770 115.700 0.141 0.000 2.572 29 S HA 0.130 4.597 4.470 -0.005 0.000 0.279 29 S C 0.668 175.296 174.600 0.047 0.000 1.341 29 S CA -0.311 57.940 58.200 0.084 0.000 1.043 29 S CB 1.306 64.507 63.200 0.001 0.000 0.887 29 S HN 0.653 nan 8.310 nan 0.000 0.516 30 T N 2.182 116.727 114.554 -0.014 0.000 2.643 30 T HA 0.353 4.700 4.350 -0.005 0.000 0.256 30 T C 1.068 175.771 174.700 0.005 0.000 1.061 30 T CA 1.039 63.142 62.100 0.006 0.000 1.163 30 T CB -1.360 67.486 68.868 -0.036 0.000 0.865 30 T HN 1.779 nan 8.240 nan 0.000 0.407 31 G N 0.482 109.260 108.800 -0.037 0.000 3.129 31 G HA2 -0.145 3.812 3.960 -0.005 0.000 0.686 31 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.686 31 G C 0.710 175.570 174.900 -0.067 0.000 0.989 31 G CA -0.036 45.050 45.100 -0.024 0.000 0.810 31 G HN 0.601 nan 8.290 nan 0.000 0.539 32 V N 2.926 122.717 119.914 -0.204 0.000 2.379 32 V HA 0.143 4.260 4.120 -0.005 0.000 0.245 32 V C 2.092 177.904 176.094 -0.469 0.000 1.044 32 V CA 2.499 64.518 62.300 -0.468 0.000 1.036 32 V CB -0.417 30.914 31.823 -0.820 0.000 0.664 32 V HN 0.887 nan 8.190 nan 0.000 0.453 33 F N 0.681 120.656 119.950 0.042 0.000 2.641 33 F HA 0.426 4.950 4.527 -0.006 0.000 0.302 33 F C 1.129 176.963 175.800 0.056 0.000 1.098 33 F CA -0.344 57.683 58.000 0.044 0.000 1.318 33 F CB -0.392 38.630 39.000 0.037 0.000 1.035 33 F HN 0.190 nan 8.300 nan 0.000 0.551 34 Q N 1.855 121.760 119.800 0.175 0.000 2.392 34 Q HA 0.190 4.527 4.340 -0.005 0.000 0.262 34 Q C 0.458 176.541 176.000 0.139 0.000 1.003 34 Q CA 0.150 56.045 55.803 0.155 0.000 0.888 34 Q CB 1.037 29.859 28.738 0.140 0.000 1.260 34 Q HN 0.370 nan 8.270 nan 0.000 0.435 35 T N -1.049 113.582 114.554 0.129 0.000 2.938 35 T HA 0.195 4.542 4.350 -0.005 0.000 0.285 35 T C 1.072 175.871 174.700 0.164 0.000 1.028 35 T CA -0.386 61.796 62.100 0.137 0.000 1.005 35 T CB 1.152 70.092 68.868 0.120 0.000 1.157 35 T HN 0.731 nan 8.240 nan 0.000 0.550 36 E N 0.860 121.197 120.200 0.228 0.000 2.110 36 E HA -0.183 4.164 4.350 -0.005 0.000 0.193 36 E C 0.966 177.827 176.600 0.435 0.000 0.988 36 E CA 1.465 58.092 56.400 0.379 0.000 0.804 36 E CB -0.669 29.292 29.700 0.436 0.000 0.745 36 E HN 0.710 nan 8.360 nan 0.000 0.458 37 D N 1.289 121.884 120.400 0.326 0.000 2.144 37 D HA -0.142 4.495 4.640 -0.005 0.000 0.200 37 D C 1.906 178.290 176.300 0.140 0.000 0.978 37 D CA 1.146 55.316 54.000 0.282 0.000 0.833 37 D CB -0.194 40.718 40.800 0.186 0.000 0.961 37 D HN 0.442 nan 8.370 nan 0.000 0.470 38 E N -0.039 120.194 120.200 0.056 0.000 2.072 38 E HA -0.142 4.205 4.350 -0.005 0.000 0.191 38 E C 2.046 178.525 176.600 -0.203 0.000 0.985 38 E CA 0.263 56.597 56.400 -0.110 0.000 0.801 38 E CB 0.024 29.699 29.700 -0.042 0.000 0.750 38 E HN 0.009 nan 8.360 nan 0.000 0.452 39 L N 0.382 121.574 121.223 -0.052 0.000 2.017 39 L HA -0.139 4.198 4.340 -0.005 0.000 0.208 39 L C 2.064 178.787 176.870 -0.245 0.000 1.073 39 L CA 1.714 56.450 54.840 -0.174 0.000 0.745 39 L CB -0.880 40.990 42.059 -0.316 0.000 0.894 39 L HN 0.238 nan 8.230 nan 0.000 0.432 40 F N -0.528 119.306 119.950 -0.192 0.000 2.095 40 F HA -0.278 4.247 4.527 -0.005 0.000 0.298 40 F C 2.851 178.536 175.800 -0.192 0.000 1.104 40 F CA 1.990 59.883 58.000 -0.179 0.000 1.232 40 F CB -0.738 37.890 39.000 -0.619 0.000 0.987 40 F HN 0.219 nan 8.300 nan 0.000 0.475 41 S N -0.826 114.787 115.700 -0.145 0.000 2.370 41 S HA -0.277 4.190 4.470 -0.005 0.000 0.226 41 S C 1.954 176.405 174.600 -0.249 0.000 1.033 41 S CA 1.882 59.949 58.200 -0.223 0.000 1.011 41 S CB -0.795 62.306 63.200 -0.165 0.000 0.852 41 S HN 0.704 nan 8.310 nan 0.000 0.457 42 H N 0.275 119.225 119.070 -0.199 0.000 2.353 42 H HA 0.057 4.610 4.556 -0.005 0.000 0.300 42 H C 2.043 177.170 175.328 -0.334 0.000 1.090 42 H CA 1.701 57.615 56.048 -0.224 0.000 1.327 42 H CB -0.075 29.559 29.762 -0.213 0.000 1.383 42 H HN 0.307 nan 8.280 nan 0.000 0.508 43 L N -0.587 120.436 121.223 -0.333 0.000 2.240 43 L HA -0.116 4.221 4.340 -0.005 0.000 0.211 43 L C 2.391 178.961 176.870 -0.501 0.000 1.106 43 L CA 0.663 55.210 54.840 -0.487 0.000 0.793 43 L CB -0.260 41.482 42.059 -0.528 0.000 0.927 43 L HN 0.373 nan 8.230 nan 0.000 0.446 44 H N 1.472 120.167 119.070 -0.625 0.000 2.265 44 H HA -0.136 4.417 4.556 -0.005 0.000 0.295 44 H C -0.680 174.421 175.328 -0.380 0.000 1.084 44 H CA 2.210 57.886 56.048 -0.619 0.000 1.261 44 H CB -0.843 28.479 29.762 -0.733 0.000 1.360 44 H HN 0.105 nan 8.280 nan 0.000 0.487 45 P HA -0.048 nan 4.420 nan 0.000 0.241 45 P C 1.159 178.285 177.300 -0.292 0.000 1.191 45 P CA 0.901 63.837 63.100 -0.274 0.000 0.771 45 P CB 0.234 31.875 31.700 -0.099 0.000 0.929 46 L N -1.317 119.651 121.223 -0.424 0.000 2.084 46 L HA -0.014 4.323 4.340 -0.005 0.000 0.202 46 L C 2.313 178.732 176.870 -0.752 0.000 1.074 46 L CA 0.842 55.318 54.840 -0.607 0.000 0.757 46 L CB -0.898 40.577 42.059 -0.973 0.000 0.918 46 L HN -0.102 nan 8.230 nan 0.000 0.444 47 L N -0.469 120.264 121.223 -0.818 0.000 2.270 47 L HA 0.144 4.481 4.340 -0.005 0.000 0.210 47 L C 1.659 178.355 176.870 -0.289 0.000 1.104 47 L CA 1.188 55.665 54.840 -0.605 0.000 0.804 47 L CB -0.916 40.847 42.059 -0.492 0.000 0.937 47 L HN 0.387 nan 8.230 nan 0.000 0.450 48 G N -0.057 108.528 108.800 -0.359 0.000 2.629 48 G HA2 -0.403 3.554 3.960 -0.005 0.000 0.313 48 G HA3 -0.403 3.554 3.960 -0.005 0.000 0.313 48 G C 0.742 175.520 174.900 -0.203 0.000 1.217 48 G CA 0.525 45.445 45.100 -0.300 0.000 0.994 48 G HN 0.273 nan 8.290 nan 0.000 0.549 49 D N 1.568 121.908 120.400 -0.099 0.000 2.355 49 D HA 0.313 4.950 4.640 -0.005 0.000 0.218 49 D C 2.446 178.745 176.300 -0.002 0.000 1.004 49 D CA 1.097 55.074 54.000 -0.038 0.000 0.880 49 D CB -0.212 40.577 40.800 -0.019 0.000 0.911 49 D HN 0.656 nan 8.370 nan 0.000 0.528 50 A N 0.566 123.384 122.820 -0.003 0.000 2.066 50 A HA -0.077 4.240 4.320 -0.005 0.000 0.218 50 A C 2.181 179.806 177.584 0.069 0.000 1.157 50 A CA 0.515 52.573 52.037 0.035 0.000 0.670 50 A CB -0.332 18.705 19.000 0.061 0.000 0.804 50 A HN 0.110 nan 8.150 nan 0.000 0.453 51 M N -0.272 119.366 119.600 0.064 0.000 2.108 51 M HA -0.181 4.296 4.480 -0.005 0.000 0.261 51 M C 2.076 178.546 176.300 0.282 0.000 1.066 51 M CA 1.356 56.773 55.300 0.195 0.000 1.107 51 M CB -0.439 32.248 32.600 0.144 0.000 1.356 51 M HN 0.397 nan 8.290 nan 0.000 0.406 52 R N 0.264 120.858 120.500 0.158 0.000 2.241 52 R HA -0.108 4.229 4.340 -0.005 0.000 0.224 52 R C 1.172 177.556 176.300 0.141 0.000 1.101 52 R CA 1.028 57.209 56.100 0.134 0.000 0.995 52 R CB -0.627 29.720 30.300 0.077 0.000 0.870 52 R HN 0.593 nan 8.270 nan 0.000 0.463 53 E N 0.525 120.798 120.200 0.122 0.000 2.472 53 E HA 0.150 4.497 4.350 -0.005 0.000 0.196 53 E C 0.136 176.763 176.600 0.045 0.000 1.033 53 E CA -0.265 56.172 56.400 0.061 0.000 0.886 53 E CB 0.265 29.976 29.700 0.018 0.000 0.944 53 E HN 0.191 nan 8.360 nan 0.000 0.492 54 I N 2.350 122.989 120.570 0.114 0.000 2.662 54 I HA -0.086 4.081 4.170 -0.005 0.000 0.285 54 I C 1.241 177.374 176.117 0.026 0.000 1.161 54 I CA 0.510 61.818 61.300 0.014 0.000 1.415 54 I CB 0.567 38.502 38.000 -0.109 0.000 1.385 54 I HN -0.109 nan 8.210 nan 0.000 0.552 55 K N 4.787 125.149 120.400 -0.063 0.000 2.373 55 K HA 0.339 4.656 4.320 -0.005 0.000 0.200 55 K C 0.428 177.078 176.600 0.084 0.000 1.054 55 K CA -0.004 56.282 56.287 -0.001 0.000 1.065 55 K CB 1.329 33.782 32.500 -0.078 0.000 0.886 55 K HN 0.779 nan 8.250 nan 0.000 0.546 56 G N 0.959 109.813 108.800 0.091 0.000 2.742 56 G HA2 0.584 4.541 3.960 -0.005 0.000 0.296 56 G HA3 0.584 4.541 3.960 -0.005 0.000 0.296 56 G C -1.472 173.536 174.900 0.179 0.000 1.436 56 G CA -0.632 44.575 45.100 0.179 0.000 0.928 56 G HN -0.004 nan 8.290 nan 0.000 0.520 57 I N 1.350 122.099 120.570 0.297 0.000 2.439 57 I HA 0.562 4.729 4.170 -0.005 0.000 0.285 57 I C 0.472 176.699 176.117 0.184 0.000 1.021 57 I CA -0.693 60.729 61.300 0.204 0.000 1.091 57 I CB 2.340 40.351 38.000 0.019 0.000 1.242 57 I HN 0.623 nan 8.210 nan 0.000 0.439 58 G N 5.307 114.223 108.800 0.193 0.000 2.452 58 G HA2 0.732 4.689 3.960 -0.005 0.000 0.324 58 G HA3 0.732 4.689 3.960 -0.005 0.000 0.324 58 G C -1.201 173.600 174.900 -0.164 0.000 1.214 58 G CA -0.486 44.546 45.100 -0.113 0.000 0.947 58 G HN 0.320 nan 8.290 nan 0.000 0.478 59 V N 0.632 120.350 119.914 -0.326 0.000 2.668 59 V HA 0.723 4.840 4.120 -0.005 0.000 0.304 59 V C 0.054 176.039 176.094 -0.182 0.000 1.071 59 V CA -0.968 61.137 62.300 -0.326 0.000 0.894 59 V CB 1.495 32.927 31.823 -0.651 0.000 1.008 59 V HN 1.173 nan 8.190 nan 0.000 0.425 60 A N 2.885 125.636 122.820 -0.116 0.000 2.288 60 A HA 0.881 5.198 4.320 -0.005 0.000 0.320 60 A C -0.110 177.471 177.584 -0.005 0.000 1.217 60 A CA -0.413 51.585 52.037 -0.066 0.000 0.840 60 A CB 1.432 20.363 19.000 -0.115 0.000 1.179 60 A HN 0.929 nan 8.150 nan 0.000 0.504 61 S N 1.260 117.004 115.700 0.074 0.000 2.538 61 S HA 0.489 4.956 4.470 -0.005 0.000 0.288 61 S C 0.042 174.643 174.600 0.002 0.000 1.108 61 S CA 0.031 58.274 58.200 0.072 0.000 0.971 61 S CB 1.506 64.840 63.200 0.223 0.000 1.041 61 S HN 1.703 nan 8.310 nan 0.000 0.483 62 V N 2.313 122.212 119.914 -0.025 0.000 3.214 62 V HA 0.534 4.651 4.120 -0.005 0.000 0.330 62 V C -0.538 175.529 176.094 -0.045 0.000 1.403 62 V CA -0.208 62.065 62.300 -0.046 0.000 1.143 62 V CB 0.480 32.272 31.823 -0.052 0.000 1.098 62 V HN 0.520 nan 8.190 nan 0.000 0.463 63 V N 1.196 121.090 119.914 -0.034 0.000 2.320 63 V HA 0.382 4.499 4.120 -0.005 0.000 0.268 63 V C -1.584 174.484 176.094 -0.044 0.000 1.021 63 V CA -1.067 61.209 62.300 -0.041 0.000 0.813 63 V CB 1.112 32.914 31.823 -0.035 0.000 1.054 63 V HN 0.200 nan 8.190 nan 0.000 0.444 64 P HA -0.179 nan 4.420 nan 0.000 0.218 64 P C 1.831 179.081 177.300 -0.083 0.000 1.146 64 P CA 1.892 64.931 63.100 -0.101 0.000 0.813 64 P CB 0.088 31.724 31.700 -0.106 0.000 0.778 65 T N -4.156 110.362 114.554 -0.060 0.000 2.962 65 T HA -0.106 4.241 4.350 -0.005 0.000 0.270 65 T C 1.745 176.434 174.700 -0.017 0.000 1.088 65 T CA 0.818 62.889 62.100 -0.047 0.000 1.127 65 T CB -0.626 68.204 68.868 -0.064 0.000 0.883 65 T HN 0.061 nan 8.240 nan 0.000 0.493 66 Q N 0.863 120.663 119.800 0.001 0.000 2.389 66 Q HA 0.111 4.448 4.340 -0.005 0.000 0.204 66 Q C 1.611 177.686 176.000 0.125 0.000 0.944 66 Q CA 0.416 56.252 55.803 0.056 0.000 0.908 66 Q CB -0.259 28.515 28.738 0.060 0.000 1.002 66 Q HN 0.543 nan 8.270 nan 0.000 0.493 67 N N -0.135 118.614 118.700 0.083 0.000 2.309 67 N HA -0.108 4.629 4.740 -0.005 0.000 0.182 67 N C 1.667 177.291 175.510 0.189 0.000 1.018 67 N CA 1.312 54.439 53.050 0.130 0.000 0.876 67 N CB -0.345 37.962 38.487 -0.299 0.000 0.972 67 N HN 0.172 nan 8.380 nan 0.000 0.434 68 T N -0.158 114.459 114.554 0.104 0.000 2.857 68 T HA 0.007 4.354 4.350 -0.005 0.000 0.266 68 T C 1.841 176.652 174.700 0.186 0.000 1.048 68 T CA 0.695 62.869 62.100 0.124 0.000 1.139 68 T CB -0.149 68.759 68.868 0.067 0.000 0.874 68 T HN -0.080 nan 8.240 nan 0.000 0.455 69 V N 2.284 122.310 119.914 0.187 0.000 2.307 69 V HA -0.091 4.026 4.120 -0.005 0.000 0.245 69 V C 2.625 178.899 176.094 0.300 0.000 1.045 69 V CA 1.209 63.638 62.300 0.215 0.000 1.024 69 V CB -0.555 31.371 31.823 0.170 0.000 0.651 69 V HN 0.477 nan 8.190 nan 0.000 0.449 70 I N 0.477 121.243 120.570 0.327 0.000 2.163 70 I HA -0.236 3.931 4.170 -0.005 0.000 0.243 70 I C 2.597 178.966 176.117 0.420 0.000 1.085 70 I CA 2.045 63.574 61.300 0.382 0.000 1.347 70 I CB -1.203 37.001 38.000 0.340 0.000 1.044 70 I HN 0.442 nan 8.210 nan 0.000 0.408 71 E N 1.399 121.858 120.200 0.432 0.000 2.085 71 E HA -0.211 4.136 4.350 -0.005 0.000 0.194 71 E C 2.373 179.139 176.600 0.278 0.000 0.994 71 E CA 1.495 58.121 56.400 0.376 0.000 0.801 71 E CB -0.060 29.874 29.700 0.389 0.000 0.743 71 E HN 0.324 nan 8.360 nan 0.000 0.453 72 R N -0.890 119.768 120.500 0.263 0.000 2.115 72 R HA -0.068 4.269 4.340 -0.005 0.000 0.226 72 R C 2.307 178.760 176.300 0.255 0.000 1.100 72 R CA 1.111 57.333 56.100 0.203 0.000 0.980 72 R CB -0.403 29.999 30.300 0.170 0.000 0.875 72 R HN 0.288 nan 8.270 nan 0.000 0.445 73 F N 1.587 121.678 119.950 0.236 0.000 2.146 73 F HA -0.139 4.385 4.527 -0.005 0.000 0.298 73 F C 2.104 178.152 175.800 0.414 0.000 1.096 73 F CA 1.413 59.627 58.000 0.357 0.000 1.275 73 F CB -0.169 39.031 39.000 0.334 0.000 1.008 73 F HN -0.167 nan 8.300 nan 0.000 0.480 74 S N 0.572 116.434 115.700 0.271 0.000 2.356 74 S HA -0.218 4.249 4.470 -0.005 0.000 0.223 74 S C 1.891 176.559 174.600 0.113 0.000 1.032 74 S CA 1.364 59.672 58.200 0.180 0.000 1.005 74 S CB -0.516 62.796 63.200 0.186 0.000 0.867 74 S HN 0.476 nan 8.310 nan 0.000 0.449 75 Q N 1.082 120.924 119.800 0.070 0.000 2.046 75 Q HA -0.053 4.284 4.340 -0.005 0.000 0.200 75 Q C 2.278 178.128 176.000 -0.249 0.000 0.975 75 Q CA 1.198 56.987 55.803 -0.023 0.000 0.836 75 Q CB -0.362 28.391 28.738 0.025 0.000 0.896 75 Q HN 0.542 nan 8.270 nan 0.000 0.428 76 K N -0.279 119.953 120.400 -0.280 0.000 2.057 76 K HA -0.127 4.190 4.320 -0.005 0.000 0.206 76 K C 1.465 177.534 176.600 -0.886 0.000 1.050 76 K CA 1.109 57.053 56.287 -0.571 0.000 0.935 76 K CB 0.043 32.200 32.500 -0.571 0.000 0.715 76 K HN 0.145 nan 8.250 nan 0.000 0.439 77 Y N -1.733 118.212 120.300 -0.591 0.000 2.478 77 Y HA 0.127 4.674 4.550 -0.005 0.000 0.261 77 Y C 0.655 175.920 175.900 -1.058 0.000 1.127 77 Y CA 0.039 57.626 58.100 -0.855 0.000 1.288 77 Y CB 0.673 38.531 38.460 -1.004 0.000 1.084 77 Y HN -0.001 nan 8.280 nan 0.000 0.530 78 F N -3.097 116.704 119.950 -0.249 0.000 2.925 78 F HA 0.223 4.747 4.527 -0.005 0.000 0.355 78 F C 0.125 175.948 175.800 0.038 0.000 1.073 78 F CA -0.538 57.428 58.000 -0.057 0.000 1.127 78 F CB -0.101 38.872 39.000 -0.045 0.000 1.123 78 F HN -0.066 nan 8.300 nan 0.000 0.551 79 H N 0.712 119.831 119.070 0.082 0.000 2.861 79 H HA -0.172 4.381 4.556 -0.005 0.000 0.289 79 H C -0.107 175.273 175.328 0.088 0.000 1.176 79 H CA 0.954 57.032 56.048 0.050 0.000 1.146 79 H CB -1.906 27.865 29.762 0.014 0.000 1.330 79 H HN 0.419 nan 8.280 nan 0.000 0.379 80 I N -2.733 117.946 120.570 0.181 0.000 2.785 80 I HA 0.629 4.796 4.170 -0.005 0.000 0.302 80 I C 0.269 176.464 176.117 0.129 0.000 1.069 80 I CA -1.020 60.372 61.300 0.154 0.000 1.045 80 I CB 2.479 40.574 38.000 0.157 0.000 1.236 80 I HN 0.092 nan 8.210 nan 0.000 0.429 81 S N 3.953 119.726 115.700 0.121 0.000 2.554 81 S HA 0.634 5.101 4.470 -0.005 0.000 0.278 81 S C -2.355 172.292 174.600 0.078 0.000 1.242 81 S CA -1.077 57.199 58.200 0.127 0.000 1.051 81 S CB 0.861 64.150 63.200 0.148 0.000 0.986 81 S HN 0.642 nan 8.310 nan 0.000 0.502 82 P HA 0.373 nan 4.420 nan 0.000 0.274 82 P C -0.776 176.344 177.300 -0.299 0.000 1.237 82 P CA -0.605 62.374 63.100 -0.203 0.000 0.793 82 P CB 0.426 31.844 31.700 -0.469 0.000 0.977 83 I N 1.161 121.538 120.570 -0.322 0.000 2.331 83 I HA 0.223 4.390 4.170 -0.005 0.000 0.292 83 I C -0.115 175.794 176.117 -0.348 0.000 0.998 83 I CA -0.456 60.702 61.300 -0.237 0.000 1.267 83 I CB 0.429 38.291 38.000 -0.230 0.000 1.386 83 I HN 0.247 nan 8.210 nan 0.000 0.476 84 W N 5.780 127.093 121.300 0.021 0.000 2.335 84 W HA 0.454 5.110 4.660 -0.005 0.000 0.307 84 W C -0.257 176.160 176.519 -0.170 0.000 1.117 84 W CA -0.734 56.579 57.345 -0.054 0.000 1.228 84 W CB 0.901 30.331 29.460 -0.049 0.000 1.240 84 W HN 0.113 nan 8.180 nan 0.000 0.468 85 V N 4.642 124.427 119.914 -0.214 0.000 2.585 85 V HA 0.085 4.202 4.120 -0.005 0.000 0.296 85 V C 0.263 175.976 176.094 -0.634 0.000 1.035 85 V CA 0.016 61.783 62.300 -0.889 0.000 1.084 85 V CB 0.399 31.835 31.823 -0.645 0.000 0.953 85 V HN 0.506 nan 8.190 nan 0.000 0.483 86 K N 2.806 122.686 120.400 -0.867 0.000 2.546 86 K HA 0.696 5.013 4.320 -0.005 0.000 0.264 86 K C -0.671 175.694 176.600 -0.391 0.000 0.937 86 K CA -0.611 55.437 56.287 -0.399 0.000 0.833 86 K CB 1.988 34.417 32.500 -0.120 0.000 1.378 86 K HN 0.748 nan 8.250 nan 0.000 0.432 87 A N 3.326 125.833 122.820 -0.522 0.000 2.491 87 A HA 0.307 4.624 4.320 -0.005 0.000 0.261 87 A C -0.636 176.702 177.584 -0.410 0.000 1.101 87 A CA 0.352 51.870 52.037 -0.866 0.000 0.772 87 A CB -0.291 17.904 19.000 -1.342 0.000 1.043 87 A HN 0.715 nan 8.150 nan 0.000 0.501 88 K N 2.105 122.454 120.400 -0.086 0.000 2.533 88 K HA 0.422 4.739 4.320 -0.005 0.000 0.272 88 K C -0.872 175.949 176.600 0.368 0.000 0.985 88 K CA -0.922 55.442 56.287 0.127 0.000 0.876 88 K CB 1.073 33.672 32.500 0.165 0.000 1.452 88 K HN 0.542 nan 8.250 nan 0.000 0.439 89 N N -0.690 118.167 118.700 0.261 0.000 2.453 89 N HA 0.443 5.179 4.740 -0.005 0.000 0.253 89 N C 0.024 175.641 175.510 0.178 0.000 1.252 89 N CA 1.311 54.507 53.050 0.243 0.000 0.917 89 N CB 1.033 39.611 38.487 0.151 0.000 1.117 89 N HN 0.838 nan 8.380 nan 0.000 0.442 90 G N -0.696 108.181 108.800 0.129 0.000 2.470 90 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.145 90 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.145 90 G C 0.553 175.474 174.900 0.034 0.000 1.223 90 G CA -0.176 44.968 45.100 0.073 0.000 1.058 90 G HN 0.761 nan 8.290 nan 0.000 0.469 91 C N 0.408 119.720 119.300 0.020 0.000 2.491 91 C HA 0.545 5.002 4.460 -0.005 0.000 0.277 91 C C 0.794 175.744 174.990 -0.067 0.000 1.455 91 C CA 0.054 59.062 59.018 -0.016 0.000 1.758 91 C CB -1.571 26.161 27.740 -0.013 0.000 1.745 91 C HN 0.629 nan 8.230 nan 0.000 0.558 92 V N 1.912 121.757 119.914 -0.115 0.000 2.483 92 V HA 0.386 4.503 4.120 -0.005 0.000 0.297 92 V C -0.410 175.378 176.094 -0.509 0.000 1.027 92 V CA -0.493 61.577 62.300 -0.385 0.000 0.855 92 V CB 1.533 32.958 31.823 -0.664 0.000 0.995 92 V HN 0.180 nan 8.190 nan 0.000 0.424 93 K N 3.361 123.517 120.400 -0.407 0.000 2.234 93 K HA 0.291 4.608 4.320 -0.005 0.000 0.282 93 K C -1.064 175.316 176.600 -0.367 0.000 1.039 93 K CA -0.117 56.011 56.287 -0.264 0.000 0.928 93 K CB 1.255 33.695 32.500 -0.099 0.000 1.039 93 K HN 0.669 nan 8.250 nan 0.000 0.470 94 W N 2.860 124.223 121.300 0.104 0.000 2.253 94 W HA 0.179 4.836 4.660 -0.005 0.000 0.348 94 W C 0.773 177.361 176.519 0.116 0.000 0.920 94 W CA -0.668 56.767 57.345 0.150 0.000 1.518 94 W CB 0.069 29.599 29.460 0.116 0.000 1.446 94 W HN 0.447 nan 8.180 nan 0.000 0.361 95 N N 3.119 121.946 118.700 0.213 0.000 3.259 95 N HA 0.134 4.871 4.740 -0.005 0.000 0.308 95 N C -0.712 174.850 175.510 0.087 0.000 1.334 95 N CA -0.097 53.018 53.050 0.109 0.000 1.202 95 N CB -0.111 38.393 38.487 0.029 0.000 1.485 95 N HN 0.154 nan 8.380 nan 0.000 0.549 96 V N -2.340 117.671 119.914 0.162 0.000 3.155 96 V HA 0.507 4.624 4.120 -0.005 0.000 0.313 96 V C 1.254 177.407 176.094 0.099 0.000 1.162 96 V CA -0.925 61.444 62.300 0.115 0.000 1.048 96 V CB 1.630 33.556 31.823 0.172 0.000 1.092 96 V HN -0.031 nan 8.190 nan 0.000 0.447 97 K N 0.229 120.669 120.400 0.067 0.000 2.026 97 K HA 0.005 4.322 4.320 -0.005 0.000 0.208 97 K C 0.540 177.168 176.600 0.046 0.000 1.048 97 K CA 1.827 58.143 56.287 0.048 0.000 0.929 97 K CB -0.049 32.469 32.500 0.031 0.000 0.713 97 K HN 0.704 nan 8.250 nan 0.000 0.439 98 N N -0.384 118.343 118.700 0.045 0.000 2.648 98 N HA 0.158 4.895 4.740 -0.005 0.000 0.261 98 N C -2.536 172.979 175.510 0.008 0.000 1.138 98 N CA -1.515 51.548 53.050 0.021 0.000 0.804 98 N CB 1.587 40.074 38.487 0.001 0.000 1.237 98 N HN -0.220 nan 8.380 nan 0.000 0.532 99 P HA -0.130 nan 4.420 nan 0.000 0.218 99 P C 1.320 178.494 177.300 -0.210 0.000 1.146 99 P CA 1.181 64.227 63.100 -0.090 0.000 0.813 99 P CB 0.312 31.952 31.700 -0.099 0.000 0.778 100 S N -0.977 114.635 115.700 -0.147 0.000 2.474 100 S HA -0.101 4.366 4.470 -0.005 0.000 0.235 100 S C 1.738 176.255 174.600 -0.138 0.000 0.997 100 S CA 0.826 58.932 58.200 -0.157 0.000 0.949 100 S CB -0.829 62.306 63.200 -0.110 0.000 0.766 100 S HN 0.247 nan 8.310 nan 0.000 0.517 101 E N 0.731 120.870 120.200 -0.101 0.000 2.385 101 E HA 0.134 4.481 4.350 -0.005 0.000 0.194 101 E C -0.287 176.262 176.600 -0.085 0.000 1.013 101 E CA -0.023 56.330 56.400 -0.078 0.000 0.866 101 E CB 0.232 29.907 29.700 -0.041 0.000 0.832 101 E HN 0.329 nan 8.360 nan 0.000 0.500 102 V N 2.149 121.997 119.914 -0.111 0.000 2.540 102 V HA 0.033 4.150 4.120 -0.005 0.000 0.297 102 V C 0.983 176.979 176.094 -0.163 0.000 1.024 102 V CA 0.102 62.332 62.300 -0.116 0.000 1.105 102 V CB 0.604 32.332 31.823 -0.158 0.000 0.938 102 V HN 0.165 nan 8.190 nan 0.000 0.482 103 G N 3.769 112.500 108.800 -0.115 0.000 2.321 103 G HA2 0.267 4.224 3.960 -0.005 0.000 0.237 103 G HA3 0.267 4.224 3.960 -0.005 0.000 0.237 103 G C 1.063 175.868 174.900 -0.157 0.000 1.282 103 G CA 0.141 45.171 45.100 -0.117 0.000 0.886 103 G HN 1.148 nan 8.290 nan 0.000 0.528 104 A N 2.123 124.850 122.820 -0.155 0.000 2.019 104 A HA -0.084 4.233 4.320 -0.005 0.000 0.219 104 A C 2.119 179.609 177.584 -0.155 0.000 1.164 104 A CA 1.972 53.898 52.037 -0.185 0.000 0.644 104 A CB -0.231 18.678 19.000 -0.151 0.000 0.805 104 A HN 0.735 nan 8.150 nan 0.000 0.449 105 D N 0.249 120.581 120.400 -0.114 0.000 2.144 105 D HA -0.207 4.430 4.640 -0.005 0.000 0.199 105 D C 1.852 178.101 176.300 -0.084 0.000 0.984 105 D CA 1.424 55.369 54.000 -0.093 0.000 0.834 105 D CB -0.628 40.127 40.800 -0.076 0.000 0.955 105 D HN 0.543 nan 8.370 nan 0.000 0.465 106 R N 0.594 121.038 120.500 -0.094 0.000 2.075 106 R HA 0.020 4.357 4.340 -0.005 0.000 0.232 106 R C 2.669 178.910 176.300 -0.098 0.000 1.126 106 R CA 0.887 56.933 56.100 -0.090 0.000 0.963 106 R CB -0.592 29.651 30.300 -0.096 0.000 0.858 106 R HN 0.074 nan 8.270 nan 0.000 0.435 107 V N 1.610 121.438 119.914 -0.144 0.000 2.282 107 V HA -0.314 3.803 4.120 -0.005 0.000 0.249 107 V C 2.532 178.649 176.094 0.039 0.000 1.057 107 V CA 2.145 64.400 62.300 -0.075 0.000 1.032 107 V CB -0.843 30.789 31.823 -0.318 0.000 0.645 107 V HN 0.454 nan 8.190 nan 0.000 0.447 108 A N 0.259 123.052 122.820 -0.044 0.000 1.902 108 A HA -0.245 4.072 4.320 -0.005 0.000 0.217 108 A C 2.070 179.694 177.584 0.067 0.000 1.181 108 A CA 2.091 54.131 52.037 0.005 0.000 0.623 108 A CB -0.719 18.250 19.000 -0.051 0.000 0.818 108 A HN 0.603 nan 8.150 nan 0.000 0.443 109 N N 0.189 118.911 118.700 0.037 0.000 2.069 109 N HA -0.134 4.602 4.740 -0.005 0.000 0.191 109 N C 1.702 177.296 175.510 0.140 0.000 1.031 109 N CA 1.701 54.791 53.050 0.067 0.000 0.852 109 N CB -0.688 37.808 38.487 0.014 0.000 1.018 109 N HN 0.266 nan 8.380 nan 0.000 0.423 110 V N 0.747 120.728 119.914 0.111 0.000 2.358 110 V HA -0.136 3.981 4.120 -0.005 0.000 0.246 110 V C 2.432 178.639 176.094 0.188 0.000 1.047 110 V CA 0.994 63.372 62.300 0.131 0.000 1.035 110 V CB -0.411 31.428 31.823 0.026 0.000 0.658 110 V HN 0.056 nan 8.190 nan 0.000 0.452 111 V N 0.383 120.418 119.914 0.201 0.000 2.295 111 V HA -0.271 3.846 4.120 -0.005 0.000 0.246 111 V C 2.734 178.959 176.094 0.218 0.000 1.049 111 V CA 2.122 64.551 62.300 0.214 0.000 1.024 111 V CB -1.153 30.839 31.823 0.282 0.000 0.648 111 V HN 0.560 nan 8.190 nan 0.000 0.447 112 A N -0.715 122.260 122.820 0.258 0.000 1.940 112 A HA -0.261 4.056 4.320 -0.005 0.000 0.219 112 A C 2.121 179.871 177.584 0.277 0.000 1.176 112 A CA 2.171 54.388 52.037 0.301 0.000 0.631 112 A CB -0.721 18.439 19.000 0.267 0.000 0.814 112 A HN 0.539 nan 8.150 nan 0.000 0.446 113 F N 0.429 120.491 119.950 0.187 0.000 2.084 113 F HA -0.132 4.392 4.527 -0.005 0.000 0.296 113 F C 2.290 178.182 175.800 0.153 0.000 1.111 113 F CA 1.995 60.135 58.000 0.232 0.000 1.224 113 F CB -0.250 38.831 39.000 0.134 0.000 0.991 113 F HN 0.024 nan 8.300 nan 0.000 0.471 114 V N 0.358 120.391 119.914 0.200 0.000 2.407 114 V HA -0.298 3.819 4.120 -0.005 0.000 0.248 114 V C 2.344 178.391 176.094 -0.079 0.000 1.055 114 V CA 2.189 64.522 62.300 0.055 0.000 1.049 114 V CB -0.669 31.198 31.823 0.073 0.000 0.662 114 V HN 0.214 nan 8.190 nan 0.000 0.455 115 K N 0.193 120.538 120.400 -0.091 0.000 2.097 115 K HA -0.110 4.207 4.320 -0.005 0.000 0.205 115 K C 1.939 178.382 176.600 -0.261 0.000 1.050 115 K CA 1.599 57.761 56.287 -0.209 0.000 0.938 115 K CB -0.050 32.228 32.500 -0.370 0.000 0.718 115 K HN 0.584 nan 8.250 nan 0.000 0.442 116 E N -2.520 117.505 120.200 -0.292 0.000 2.434 116 E HA 0.056 4.403 4.350 -0.005 0.000 0.207 116 E C 1.005 177.198 176.600 -0.679 0.000 0.929 116 E CA 0.241 56.355 56.400 -0.477 0.000 1.001 116 E CB 0.400 29.756 29.700 -0.574 0.000 1.016 116 E HN 0.286 nan 8.360 nan 0.000 0.502 117 Y N -0.115 119.939 120.300 -0.411 0.000 2.664 117 Y HA 0.356 4.903 4.550 -0.005 0.000 0.278 117 Y C 1.068 176.639 175.900 -0.548 0.000 1.130 117 Y CA 0.210 57.977 58.100 -0.555 0.000 1.260 117 Y CB 1.729 39.668 38.460 -0.869 0.000 1.369 117 Y HN 0.032 nan 8.280 nan 0.000 0.499 118 G N -0.498 108.001 108.800 -0.501 0.000 2.320 118 G HA2 0.112 4.069 3.960 -0.005 0.000 0.297 118 G HA3 0.112 4.069 3.960 -0.005 0.000 0.297 118 G C -0.676 174.222 174.900 -0.003 0.000 1.344 118 G CA -0.735 44.251 45.100 -0.189 0.000 0.851 118 G HN -0.242 nan 8.290 nan 0.000 0.567 119 K N -0.011 120.450 120.400 0.102 0.000 2.379 119 K HA 0.170 4.487 4.320 -0.005 0.000 0.194 119 K C 0.215 176.935 176.600 0.201 0.000 1.031 119 K CA 0.321 56.689 56.287 0.136 0.000 1.037 119 K CB 0.205 32.741 32.500 0.060 0.000 0.824 119 K HN 0.417 nan 8.250 nan 0.000 0.516 120 N N 0.564 119.431 118.700 0.280 0.000 2.461 120 N HA 0.400 5.137 4.740 -0.005 0.000 0.284 120 N C -0.509 175.150 175.510 0.248 0.000 1.049 120 N CA -0.163 53.001 53.050 0.191 0.000 0.889 120 N CB 2.422 40.979 38.487 0.117 0.000 1.365 120 N HN 0.064 nan 8.380 nan 0.000 0.499 121 G N 0.785 109.553 108.800 -0.052 0.000 2.601 121 G HA2 0.522 4.479 3.960 -0.005 0.000 0.291 121 G HA3 0.522 4.479 3.960 -0.005 0.000 0.291 121 G C -1.532 173.122 174.900 -0.410 0.000 1.456 121 G CA -0.607 44.302 45.100 -0.318 0.000 0.804 121 G HN 0.358 nan 8.290 nan 0.000 0.499 122 I N 0.853 121.232 120.570 -0.318 0.000 2.389 122 I HA 0.420 4.587 4.170 -0.005 0.000 0.288 122 I C -0.432 175.534 176.117 -0.252 0.000 0.999 122 I CA -0.666 60.489 61.300 -0.242 0.000 1.129 122 I CB 1.842 39.768 38.000 -0.123 0.000 1.288 122 I HN 0.204 nan 8.210 nan 0.000 0.444 123 I N 7.123 127.553 120.570 -0.233 0.000 2.339 123 I HA 0.416 4.583 4.170 -0.005 0.000 0.290 123 I C -0.373 175.689 176.117 -0.092 0.000 0.994 123 I CA -0.425 60.772 61.300 -0.172 0.000 1.191 123 I CB 1.338 39.241 38.000 -0.161 0.000 1.343 123 I HN 0.384 nan 8.210 nan 0.000 0.458 124 I N 5.379 125.905 120.570 -0.073 0.000 2.355 124 I HA 0.258 4.424 4.170 -0.005 0.000 0.288 124 I C -0.619 175.464 176.117 -0.057 0.000 0.999 124 I CA -0.294 60.975 61.300 -0.052 0.000 1.163 124 I CB 1.332 39.312 38.000 -0.032 0.000 1.316 124 I HN 0.486 nan 8.210 nan 0.000 0.454 125 D N 8.293 128.659 120.400 -0.056 0.000 2.414 125 D HA 0.385 5.022 4.640 -0.005 0.000 0.232 125 D C -0.679 175.586 176.300 -0.058 0.000 1.070 125 D CA -0.382 53.582 54.000 -0.059 0.000 0.839 125 D CB 1.130 41.896 40.800 -0.055 0.000 1.079 125 D HN 0.353 nan 8.370 nan 0.000 0.521 126 M N 3.262 122.836 119.600 -0.043 0.000 2.111 126 M HA 0.475 4.952 4.480 -0.005 0.000 0.351 126 M C 0.631 176.926 176.300 -0.009 0.000 1.214 126 M CA -0.409 54.865 55.300 -0.043 0.000 1.120 126 M CB 1.581 34.196 32.600 0.024 0.000 1.443 126 M HN 0.393 nan 8.290 nan 0.000 0.429 127 G N 1.057 109.841 108.800 -0.027 0.000 3.214 127 G HA2 0.284 4.241 3.960 -0.005 0.000 0.188 127 G HA3 0.284 4.241 3.960 -0.005 0.000 0.188 127 G C 0.450 175.360 174.900 0.016 0.000 1.126 127 G CA -0.230 44.875 45.100 0.009 0.000 0.796 127 G HN 0.432 nan 8.290 nan 0.000 0.631 128 T N 1.138 115.704 114.554 0.019 0.000 2.635 128 T HA 0.134 4.481 4.350 -0.005 0.000 0.267 128 T C 1.238 175.943 174.700 0.007 0.000 1.040 128 T CA 1.748 63.864 62.100 0.027 0.000 1.156 128 T CB -0.419 68.452 68.868 0.004 0.000 0.863 128 T HN 0.853 nan 8.240 nan 0.000 0.430 129 A N 0.682 123.489 122.820 -0.021 0.000 2.299 129 A HA 0.630 4.947 4.320 -0.005 0.000 0.332 129 A C -0.073 177.466 177.584 -0.074 0.000 1.131 129 A CA -0.595 51.415 52.037 -0.044 0.000 0.844 129 A CB 1.003 19.983 19.000 -0.034 0.000 1.251 129 A HN 0.195 nan 8.150 nan 0.000 0.486 130 T N 1.821 116.311 114.554 -0.106 0.000 2.758 130 T HA 0.569 4.916 4.350 -0.005 0.000 0.285 130 T C 0.134 174.787 174.700 -0.078 0.000 0.981 130 T CA -0.094 61.933 62.100 -0.123 0.000 0.965 130 T CB 0.776 69.514 68.868 -0.216 0.000 0.927 130 T HN 0.887 nan 8.240 nan 0.000 0.448 131 T N 0.207 114.726 114.554 -0.058 0.000 2.925 131 T HA 0.759 5.106 4.350 -0.005 0.000 0.285 131 T C -0.389 174.293 174.700 -0.030 0.000 1.021 131 T CA -0.776 61.305 62.100 -0.032 0.000 1.042 131 T CB 1.263 70.121 68.868 -0.016 0.000 1.037 131 T HN 0.264 nan 8.240 nan 0.000 0.481 132 V N 2.256 122.162 119.914 -0.014 0.000 2.487 132 V HA 0.490 4.607 4.120 -0.005 0.000 0.298 132 V C -0.981 175.119 176.094 0.010 0.000 1.028 132 V CA -0.824 61.464 62.300 -0.019 0.000 0.860 132 V CB 1.741 33.548 31.823 -0.027 0.000 0.991 132 V HN 0.963 nan 8.190 nan 0.000 0.427 133 D N 3.803 124.209 120.400 0.009 0.000 2.502 133 D HA 0.455 5.092 4.640 -0.005 0.000 0.249 133 D C -0.897 175.382 176.300 -0.036 0.000 1.092 133 D CA -0.389 53.673 54.000 0.103 0.000 0.839 133 D CB 2.916 43.837 40.800 0.201 0.000 1.264 133 D HN 0.359 nan 8.370 nan 0.000 0.511 134 L N 2.798 123.947 121.223 -0.124 0.000 2.275 134 L HA 0.416 4.753 4.340 -0.005 0.000 0.288 134 L C -1.187 175.548 176.870 -0.225 0.000 1.046 134 L CA -0.489 54.201 54.840 -0.250 0.000 0.805 134 L CB 1.475 43.310 42.059 -0.373 0.000 1.193 134 L HN 0.107 nan 8.230 nan 0.000 0.426 135 V N 5.965 125.748 119.914 -0.217 0.000 2.444 135 V HA 0.581 4.698 4.120 -0.005 0.000 0.294 135 V C -0.573 175.438 176.094 -0.138 0.000 1.022 135 V CA -0.655 61.563 62.300 -0.136 0.000 0.850 135 V CB 1.763 33.533 31.823 -0.087 0.000 0.992 135 V HN 0.518 nan 8.190 nan 0.000 0.426 136 V N 4.456 124.295 119.914 -0.125 0.000 2.483 136 V HA 0.464 4.581 4.120 -0.005 0.000 0.297 136 V C 0.336 176.419 176.094 -0.018 0.000 1.027 136 V CA -0.942 61.312 62.300 -0.076 0.000 0.855 136 V CB 1.728 33.482 31.823 -0.115 0.000 0.995 136 V HN 0.956 nan 8.190 nan 0.000 0.424 137 N N 4.053 122.764 118.700 0.019 0.000 2.698 137 N HA -0.235 4.502 4.740 -0.005 0.000 0.258 137 N C 1.284 176.794 175.510 -0.000 0.000 0.978 137 N CA 1.457 54.520 53.050 0.021 0.000 0.777 137 N CB -0.648 37.852 38.487 0.022 0.000 0.907 137 N HN 1.539 nan 8.380 nan 0.000 0.543 138 G N -1.534 107.269 108.800 0.005 0.000 2.168 138 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.263 138 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.263 138 G C 0.034 174.876 174.900 -0.097 0.000 0.977 138 G CA 0.773 45.857 45.100 -0.026 0.000 0.659 138 G HN 0.934 nan 8.290 nan 0.000 0.533 139 S N -0.784 114.861 115.700 -0.092 0.000 2.482 139 S HA 0.626 5.093 4.470 -0.005 0.000 0.303 139 S C -0.388 174.144 174.600 -0.113 0.000 1.091 139 S CA -0.726 57.394 58.200 -0.133 0.000 1.057 139 S CB 1.136 64.288 63.200 -0.080 0.000 1.031 139 S HN 0.948 nan 8.310 nan 0.000 0.485 140 Y N 3.838 123.957 120.300 -0.301 0.000 2.365 140 Y HA 0.383 4.929 4.550 -0.005 0.000 0.340 140 Y C 1.004 176.861 175.900 -0.073 0.000 1.016 140 Y CA -0.227 57.757 58.100 -0.194 0.000 1.196 140 Y CB 0.841 39.181 38.460 -0.200 0.000 1.167 140 Y HN 0.754 nan 8.280 nan 0.000 0.509 141 E N 4.126 123.961 120.200 -0.610 0.000 2.472 141 E HA 0.272 4.619 4.350 -0.005 0.000 0.196 141 E C 1.011 177.260 176.600 -0.584 0.000 1.033 141 E CA 0.688 56.805 56.400 -0.473 0.000 0.886 141 E CB 0.369 29.844 29.700 -0.375 0.000 0.944 141 E HN 0.992 nan 8.360 nan 0.000 0.492 142 G N -0.320 107.795 108.800 -1.141 0.000 2.384 142 G HA2 0.172 4.129 3.960 -0.005 0.000 0.204 142 G HA3 0.172 4.129 3.960 -0.005 0.000 0.204 142 G C 0.154 174.827 174.900 -0.378 0.000 1.237 142 G CA -0.192 44.506 45.100 -0.669 0.000 1.060 142 G HN 0.543 nan 8.290 nan 0.000 0.514 143 G N -1.683 107.038 108.800 -0.131 0.000 2.498 143 G HA2 0.828 4.785 3.960 -0.005 0.000 0.181 143 G HA3 0.828 4.785 3.960 -0.005 0.000 0.181 143 G C -0.568 174.321 174.900 -0.019 0.000 1.169 143 G CA 1.346 46.411 45.100 -0.059 0.000 0.992 143 G HN 2.557 nan 8.290 nan 0.000 0.490 144 A N -0.819 121.999 122.820 -0.004 0.000 2.498 144 A HA 0.857 5.174 4.320 -0.005 0.000 0.298 144 A C -1.336 176.246 177.584 -0.003 0.000 1.075 144 A CA -0.537 51.497 52.037 -0.004 0.000 0.714 144 A CB 1.365 20.359 19.000 -0.011 0.000 1.299 144 A HN 0.928 nan 8.150 nan 0.000 0.407 145 I N 1.823 122.389 120.570 -0.007 0.000 2.466 145 I HA 0.521 4.688 4.170 -0.005 0.000 0.289 145 I C -0.684 175.418 176.117 -0.024 0.000 1.026 145 I CA -0.474 60.817 61.300 -0.016 0.000 1.078 145 I CB 1.714 39.707 38.000 -0.011 0.000 1.249 145 I HN 0.690 nan 8.210 nan 0.000 0.429 146 L N 4.170 125.368 121.223 -0.042 0.000 2.309 146 L HA 0.819 5.156 4.340 -0.005 0.000 0.261 146 L C -2.817 174.016 176.870 -0.062 0.000 1.021 146 L CA -2.480 52.331 54.840 -0.047 0.000 0.823 146 L CB 1.055 43.081 42.059 -0.055 0.000 1.366 146 L HN 0.171 nan 8.230 nan 0.000 0.423 147 P HA 0.129 nan 4.420 nan 0.000 0.268 147 P C 0.042 177.279 177.300 -0.105 0.000 1.205 147 P CA 0.118 63.190 63.100 -0.046 0.000 0.771 147 P CB 0.631 32.321 31.700 -0.017 0.000 0.858 148 G N 1.313 110.060 108.800 -0.088 0.000 2.634 148 G HA2 0.108 4.065 3.960 -0.005 0.000 0.255 148 G HA3 0.108 4.065 3.960 -0.005 0.000 0.255 148 G C 0.500 175.354 174.900 -0.077 0.000 1.205 148 G CA -0.513 44.493 45.100 -0.156 0.000 0.884 148 G HN 0.364 nan 8.290 nan 0.000 0.549 149 F N -0.381 119.618 119.950 0.083 0.000 2.043 149 F HA -0.121 4.403 4.527 -0.004 0.000 0.297 149 F C 2.235 178.100 175.800 0.109 0.000 1.121 149 F CA 1.809 59.859 58.000 0.083 0.000 1.199 149 F CB -0.358 38.692 39.000 0.083 0.000 0.968 149 F HN 0.452 nan 8.300 nan 0.000 0.478 150 F N 0.441 120.534 119.950 0.238 0.000 2.134 150 F HA -0.243 4.281 4.527 -0.005 0.000 0.299 150 F C 2.548 178.437 175.800 0.148 0.000 1.097 150 F CA 1.545 59.641 58.000 0.160 0.000 1.264 150 F CB -0.451 38.615 39.000 0.111 0.000 1.001 150 F HN -0.073 nan 8.300 nan 0.000 0.479 151 M N -0.199 119.519 119.600 0.197 0.000 2.089 151 M HA -0.328 4.149 4.480 -0.005 0.000 0.257 151 M C 2.149 178.466 176.300 0.028 0.000 1.071 151 M CA 2.137 57.499 55.300 0.103 0.000 1.096 151 M CB -0.232 32.425 32.600 0.096 0.000 1.330 151 M HN 0.313 nan 8.290 nan 0.000 0.403 152 M N -0.339 119.280 119.600 0.031 0.000 2.059 152 M HA -0.191 4.286 4.480 -0.005 0.000 0.259 152 M C 2.184 178.478 176.300 -0.010 0.000 1.072 152 M CA 2.199 57.514 55.300 0.025 0.000 1.117 152 M CB -0.721 31.915 32.600 0.060 0.000 1.320 152 M HN 0.474 nan 8.290 nan 0.000 0.408 153 V N -2.579 117.307 119.914 -0.047 0.000 2.407 153 V HA -0.280 3.837 4.120 -0.005 0.000 0.248 153 V C 2.302 178.310 176.094 -0.144 0.000 1.055 153 V CA 2.108 64.355 62.300 -0.088 0.000 1.049 153 V CB -1.425 30.342 31.823 -0.094 0.000 0.662 153 V HN 0.530 nan 8.190 nan 0.000 0.455 154 H N 1.628 120.438 119.070 -0.433 0.000 2.389 154 H HA -0.118 4.435 4.556 -0.005 0.000 0.299 154 H C 2.552 177.858 175.328 -0.037 0.000 1.081 154 H CA 2.115 57.980 56.048 -0.304 0.000 1.345 154 H CB 0.080 29.520 29.762 -0.537 0.000 1.393 154 H HN 0.707 nan 8.280 nan 0.000 0.520 155 S N 0.239 115.926 115.700 -0.022 0.000 2.402 155 S HA -0.082 4.385 4.470 -0.005 0.000 0.229 155 S C 2.393 176.960 174.600 -0.055 0.000 1.021 155 S CA 0.729 58.911 58.200 -0.031 0.000 0.974 155 S CB -0.660 62.548 63.200 0.012 0.000 0.800 155 S HN 0.349 nan 8.310 nan 0.000 0.484 156 L N -0.310 120.899 121.223 -0.024 0.000 2.056 156 L HA 0.043 4.380 4.340 -0.005 0.000 0.207 156 L C 2.508 179.386 176.870 0.012 0.000 1.078 156 L CA 1.525 56.364 54.840 -0.003 0.000 0.749 156 L CB -0.579 41.492 42.059 0.020 0.000 0.901 156 L HN 0.312 nan 8.230 nan 0.000 0.433 157 F N 1.000 120.854 119.950 -0.160 0.000 2.046 157 F HA -0.217 4.306 4.527 -0.007 0.000 0.297 157 F C 2.695 178.383 175.800 -0.187 0.000 1.123 157 F CA 1.635 59.531 58.000 -0.174 0.000 1.199 157 F CB -0.272 38.594 39.000 -0.223 0.000 0.972 157 F HN -0.105 nan 8.300 nan 0.000 0.474 158 R N 0.086 120.286 120.500 -0.500 0.000 2.153 158 R HA 0.072 4.409 4.340 -0.005 0.000 0.218 158 R C 2.202 178.317 176.300 -0.308 0.000 1.072 158 R CA 1.010 56.779 56.100 -0.553 0.000 0.990 158 R CB -1.427 28.611 30.300 -0.437 0.000 0.889 158 R HN 0.449 nan 8.270 nan 0.000 0.452 159 G N 0.085 108.766 108.800 -0.197 0.000 3.141 159 G HA2 0.010 3.967 3.960 -0.005 0.000 0.218 159 G HA3 0.010 3.967 3.960 -0.005 0.000 0.218 159 G C -0.008 174.831 174.900 -0.101 0.000 1.170 159 G CA 0.111 45.139 45.100 -0.120 0.000 0.769 159 G HN 0.082 nan 8.290 nan 0.000 0.546 160 T N -0.863 113.615 114.554 -0.127 0.000 2.900 160 T HA 0.530 4.877 4.350 -0.005 0.000 0.295 160 T C 1.138 175.774 174.700 -0.106 0.000 1.044 160 T CA 0.195 62.243 62.100 -0.087 0.000 0.995 160 T CB 1.913 70.753 68.868 -0.047 0.000 1.072 160 T HN 0.031 nan 8.240 nan 0.000 0.473 161 A N 2.101 124.880 122.820 -0.069 0.000 1.872 161 A HA 0.038 4.355 4.320 -0.005 0.000 0.214 161 A C 1.888 179.452 177.584 -0.032 0.000 1.187 161 A CA 1.057 53.058 52.037 -0.060 0.000 0.614 161 A CB -0.142 18.835 19.000 -0.039 0.000 0.826 161 A HN 0.724 nan 8.150 nan 0.000 0.442 162 K N -0.554 119.840 120.400 -0.010 0.000 2.323 162 K HA 0.267 4.584 4.320 -0.005 0.000 0.197 162 K C -0.090 176.535 176.600 0.042 0.000 1.043 162 K CA -0.055 56.240 56.287 0.014 0.000 0.997 162 K CB -0.013 32.493 32.500 0.011 0.000 0.807 162 K HN 0.386 nan 8.250 nan 0.000 0.497 163 L N 4.360 125.612 121.223 0.049 0.000 2.349 163 L HA 0.204 4.541 4.340 -0.005 0.000 0.275 163 L C -2.026 174.961 176.870 0.196 0.000 1.115 163 L CA -1.967 52.926 54.840 0.088 0.000 0.820 163 L CB 0.149 42.249 42.059 0.069 0.000 1.135 163 L HN -0.071 nan 8.230 nan 0.000 0.445 164 P HA 0.150 nan 4.420 nan 0.000 0.278 164 P C -0.879 176.436 177.300 0.025 0.000 1.266 164 P CA -0.776 62.409 63.100 0.142 0.000 0.807 164 P CB 1.249 32.969 31.700 0.032 0.000 1.094 165 L N 1.503 122.491 121.223 -0.393 0.000 2.325 165 L HA 0.180 4.517 4.340 -0.005 0.000 0.284 165 L C -0.507 176.249 176.870 -0.191 0.000 1.089 165 L CA -0.143 54.415 54.840 -0.470 0.000 0.836 165 L CB -0.176 41.333 42.059 -0.917 0.000 1.184 165 L HN 0.021 nan 8.230 nan 0.000 0.444 166 V N 4.443 124.305 119.914 -0.087 0.000 2.539 166 V HA 0.290 4.407 4.120 -0.005 0.000 0.292 166 V C 0.231 176.332 176.094 0.012 0.000 1.045 166 V CA -0.801 61.484 62.300 -0.024 0.000 0.945 166 V CB 1.584 33.411 31.823 0.006 0.000 0.993 166 V HN 0.750 nan 8.190 nan 0.000 0.464 167 E N 3.144 123.360 120.200 0.027 0.000 2.392 167 E HA 0.143 4.490 4.350 -0.005 0.000 0.264 167 E C -0.634 175.991 176.600 0.041 0.000 1.024 167 E CA -0.042 56.390 56.400 0.053 0.000 0.903 167 E CB 1.124 30.843 29.700 0.032 0.000 0.963 167 E HN 0.403 nan 8.360 nan 0.000 0.432 168 V N 6.218 126.166 119.914 0.057 0.000 2.397 168 V HA 0.189 4.306 4.120 -0.005 0.000 0.262 168 V C 0.276 176.314 176.094 -0.093 0.000 1.047 168 V CA 0.246 62.539 62.300 -0.012 0.000 1.003 168 V CB -0.350 31.489 31.823 0.026 0.000 1.037 168 V HN 0.569 nan 8.190 nan 0.000 0.480 169 K N 6.714 127.046 120.400 -0.113 0.000 2.565 169 K HA 0.456 4.773 4.320 -0.005 0.000 0.251 169 K C -3.087 173.425 176.600 -0.147 0.000 0.956 169 K CA -1.838 54.378 56.287 -0.118 0.000 0.809 169 K CB 2.940 35.409 32.500 -0.051 0.000 1.267 169 K HN 0.261 nan 8.250 nan 0.000 0.438 170 P HA 0.005 nan 4.420 nan 0.000 0.265 170 P C -1.069 176.082 177.300 -0.248 0.000 1.193 170 P CA -0.072 62.896 63.100 -0.220 0.000 0.765 170 P CB 0.856 32.432 31.700 -0.208 0.000 0.823 171 A N 3.043 125.642 122.820 -0.367 0.000 2.440 171 A HA 0.280 4.597 4.320 -0.005 0.000 0.251 171 A C 0.418 177.568 177.584 -0.724 0.000 1.089 171 A CA -0.178 51.378 52.037 -0.802 0.000 0.779 171 A CB -0.108 18.285 19.000 -1.013 0.000 1.022 171 A HN 0.621 nan 8.150 nan 0.000 0.492 172 D N 0.895 120.828 120.400 -0.777 0.000 3.008 172 D HA 0.420 5.057 4.640 -0.005 0.000 0.312 172 D C -0.691 175.487 176.300 -0.203 0.000 1.361 172 D CA -0.218 53.569 54.000 -0.355 0.000 0.858 172 D CB -0.680 40.044 40.800 -0.126 0.000 1.098 172 D HN 0.271 nan 8.370 nan 0.000 0.482 173 F N -3.466 116.489 119.950 0.009 0.000 2.686 173 F HA 0.499 5.028 4.527 0.004 0.000 0.311 173 F C 0.354 176.172 175.800 0.031 0.000 1.128 173 F CA -1.445 56.565 58.000 0.017 0.000 0.946 173 F CB 0.764 39.771 39.000 0.012 0.000 1.336 173 F HN -0.285 nan 8.300 nan 0.000 0.457 174 V N 0.456 120.532 119.914 0.271 0.000 2.725 174 V HA 0.111 4.228 4.120 -0.005 0.000 0.247 174 V C 0.210 176.432 176.094 0.214 0.000 1.058 174 V CA 1.074 63.481 62.300 0.178 0.000 1.080 174 V CB 0.552 32.444 31.823 0.115 0.000 0.713 174 V HN 0.665 nan 8.190 nan 0.000 0.465 175 V N -2.271 117.800 119.914 0.260 0.000 2.760 175 V HA 0.905 5.022 4.120 -0.005 0.000 0.309 175 V C 0.082 176.269 176.094 0.155 0.000 1.077 175 V CA -0.590 61.832 62.300 0.204 0.000 0.910 175 V CB 0.964 32.841 31.823 0.090 0.000 1.008 175 V HN 0.142 nan 8.190 nan 0.000 0.424 176 G N 2.224 111.100 108.800 0.125 0.000 2.441 176 G HA2 0.430 4.387 3.960 -0.005 0.000 0.243 176 G HA3 0.430 4.387 3.960 -0.005 0.000 0.243 176 G C 0.371 175.155 174.900 -0.192 0.000 1.281 176 G CA -0.418 44.588 45.100 -0.157 0.000 0.854 176 G HN 0.789 nan 8.290 nan 0.000 0.560 177 K N 0.275 120.487 120.400 -0.312 0.000 2.373 177 K HA 0.137 4.454 4.320 -0.005 0.000 0.200 177 K C -0.036 176.483 176.600 -0.134 0.000 1.054 177 K CA 0.262 56.433 56.287 -0.193 0.000 1.065 177 K CB 0.865 33.238 32.500 -0.213 0.000 0.886 177 K HN 0.806 nan 8.250 nan 0.000 0.546 178 D N -2.080 118.239 120.400 -0.135 0.000 2.614 178 D HA 0.170 4.807 4.640 -0.005 0.000 0.264 178 D C 0.808 177.085 176.300 -0.039 0.000 1.092 178 D CA -0.586 53.371 54.000 -0.072 0.000 1.071 178 D CB 0.346 41.109 40.800 -0.063 0.000 1.443 178 D HN -0.322 nan 8.370 nan 0.000 0.528 179 T N -0.401 114.145 114.554 -0.014 0.000 2.684 179 T HA -0.160 4.187 4.350 -0.005 0.000 0.267 179 T C 1.325 176.038 174.700 0.021 0.000 1.036 179 T CA 1.673 63.778 62.100 0.008 0.000 1.148 179 T CB -0.273 68.603 68.868 0.014 0.000 0.863 179 T HN 0.469 nan 8.240 nan 0.000 0.436 180 E N 1.046 121.256 120.200 0.017 0.000 2.110 180 E HA -0.167 4.180 4.350 -0.005 0.000 0.193 180 E C 2.420 179.062 176.600 0.071 0.000 0.988 180 E CA 1.296 57.717 56.400 0.034 0.000 0.804 180 E CB -0.163 29.551 29.700 0.023 0.000 0.745 180 E HN 0.775 nan 8.360 nan 0.000 0.458 181 E N 0.879 121.117 120.200 0.063 0.000 2.216 181 E HA -0.118 4.229 4.350 -0.005 0.000 0.192 181 E C 1.528 178.266 176.600 0.232 0.000 0.988 181 E CA 0.647 57.158 56.400 0.186 0.000 0.834 181 E CB -0.193 29.505 29.700 -0.003 0.000 0.772 181 E HN 0.081 nan 8.360 nan 0.000 0.479 182 N N 1.491 120.254 118.700 0.106 0.000 2.036 182 N HA -0.144 4.593 4.740 -0.005 0.000 0.195 182 N C 1.829 177.408 175.510 0.115 0.000 1.037 182 N CA 1.692 54.808 53.050 0.109 0.000 0.855 182 N CB -0.184 38.337 38.487 0.057 0.000 1.033 182 N HN 0.212 nan 8.380 nan 0.000 0.423 183 I N 0.408 121.033 120.570 0.091 0.000 2.179 183 I HA -0.243 3.924 4.170 -0.005 0.000 0.242 183 I C 2.245 178.413 176.117 0.086 0.000 1.088 183 I CA 1.014 62.361 61.300 0.078 0.000 1.357 183 I CB -0.186 37.848 38.000 0.057 0.000 1.051 183 I HN 0.113 nan 8.210 nan 0.000 0.409 184 R N 0.287 120.845 120.500 0.097 0.000 2.096 184 R HA -0.232 4.105 4.340 -0.005 0.000 0.240 184 R C 2.305 178.632 176.300 0.045 0.000 1.139 184 R CA 1.634 57.775 56.100 0.068 0.000 0.952 184 R CB -0.637 29.720 30.300 0.095 0.000 0.854 184 R HN 0.231 nan 8.270 nan 0.000 0.436 185 L N 0.277 121.560 121.223 0.100 0.000 2.017 185 L HA -0.049 4.288 4.340 -0.005 0.000 0.208 185 L C 2.158 179.083 176.870 0.091 0.000 1.073 185 L CA 2.247 57.128 54.840 0.069 0.000 0.745 185 L CB -0.952 41.215 42.059 0.180 0.000 0.894 185 L HN 0.215 nan 8.230 nan 0.000 0.432 186 G N -1.342 107.523 108.800 0.108 0.000 2.421 186 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.216 186 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.216 186 G C 1.434 176.400 174.900 0.110 0.000 1.171 186 G CA 1.078 46.243 45.100 0.108 0.000 0.775 186 G HN 0.331 nan 8.290 nan 0.000 0.543 187 V N 0.062 120.040 119.914 0.106 0.000 2.331 187 V HA -0.061 4.055 4.120 -0.005 0.000 0.242 187 V C 2.910 179.132 176.094 0.213 0.000 1.034 187 V CA 1.280 63.667 62.300 0.146 0.000 1.027 187 V CB 0.015 31.922 31.823 0.140 0.000 0.667 187 V HN 0.232 nan 8.190 nan 0.000 0.457 188 V N 0.649 120.631 119.914 0.112 0.000 2.256 188 V HA -0.176 3.941 4.120 -0.005 0.000 0.240 188 V C 2.128 178.231 176.094 0.016 0.000 1.036 188 V CA 2.168 64.481 62.300 0.022 0.000 1.008 188 V CB -0.987 30.696 31.823 -0.233 0.000 0.648 188 V HN 0.536 nan 8.190 nan 0.000 0.453 189 N N 0.900 119.548 118.700 -0.087 0.000 2.104 189 N HA -0.157 4.580 4.740 -0.005 0.000 0.190 189 N C 1.934 177.335 175.510 -0.183 0.000 1.024 189 N CA 1.587 54.500 53.050 -0.227 0.000 0.853 189 N CB -0.430 37.929 38.487 -0.213 0.000 1.008 189 N HN 0.550 nan 8.380 nan 0.000 0.424 190 G N 1.078 109.925 108.800 0.079 0.000 2.491 190 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.218 190 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.218 190 G C 1.735 176.732 174.900 0.161 0.000 1.180 190 G CA 1.008 46.233 45.100 0.208 0.000 0.774 190 G HN 0.239 nan 8.290 nan 0.000 0.562 191 S N -0.131 115.656 115.700 0.144 0.000 2.382 191 S HA -0.108 4.359 4.470 -0.005 0.000 0.228 191 S C 2.499 177.152 174.600 0.089 0.000 1.027 191 S CA 1.139 59.407 58.200 0.114 0.000 0.991 191 S CB -0.241 63.031 63.200 0.120 0.000 0.823 191 S HN 0.194 nan 8.310 nan 0.000 0.469 192 V N 0.579 120.538 119.914 0.074 0.000 2.343 192 V HA -0.212 3.905 4.120 -0.005 0.000 0.247 192 V C 1.817 177.906 176.094 -0.009 0.000 1.051 192 V CA 1.647 63.942 62.300 -0.008 0.000 1.036 192 V CB -0.862 30.888 31.823 -0.122 0.000 0.654 192 V HN 0.563 nan 8.190 nan 0.000 0.451 193 Y N 0.281 120.612 120.300 0.052 0.000 2.181 193 Y HA -0.224 4.322 4.550 -0.006 0.000 0.288 193 Y C 2.577 178.494 175.900 0.027 0.000 1.146 193 Y CA 0.970 59.090 58.100 0.034 0.000 1.164 193 Y CB -0.457 38.020 38.460 0.029 0.000 0.982 193 Y HN 0.240 nan 8.280 nan 0.000 0.515 194 A N 0.380 123.311 122.820 0.184 0.000 1.883 194 A HA -0.197 4.119 4.320 -0.005 0.000 0.217 194 A C 2.172 179.797 177.584 0.068 0.000 1.186 194 A CA 1.694 53.791 52.037 0.100 0.000 0.624 194 A CB -1.085 17.954 19.000 0.065 0.000 0.822 194 A HN 0.474 nan 8.150 nan 0.000 0.444 195 L N -0.814 120.442 121.223 0.056 0.000 2.017 195 L HA -0.200 4.136 4.340 -0.005 0.000 0.208 195 L C 2.623 179.523 176.870 0.050 0.000 1.073 195 L CA 1.696 56.557 54.840 0.035 0.000 0.745 195 L CB -0.620 41.453 42.059 0.022 0.000 0.894 195 L HN 0.460 nan 8.230 nan 0.000 0.432 196 E N -0.008 120.238 120.200 0.076 0.000 2.110 196 E HA -0.178 4.169 4.350 -0.005 0.000 0.193 196 E C 2.230 178.875 176.600 0.074 0.000 0.988 196 E CA 1.033 57.483 56.400 0.084 0.000 0.804 196 E CB -0.326 29.448 29.700 0.123 0.000 0.745 196 E HN 0.578 nan 8.360 nan 0.000 0.458 197 G N 1.345 110.193 108.800 0.081 0.000 2.421 197 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.216 197 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.216 197 G C 1.607 176.531 174.900 0.040 0.000 1.171 197 G CA 0.625 45.759 45.100 0.057 0.000 0.775 197 G HN 0.109 nan 8.290 nan 0.000 0.543 198 I N 0.395 120.986 120.570 0.036 0.000 2.202 198 I HA -0.088 4.078 4.170 -0.005 0.000 0.242 198 I C 2.657 178.789 176.117 0.024 0.000 1.091 198 I CA 0.666 61.980 61.300 0.024 0.000 1.368 198 I CB -0.179 37.829 38.000 0.013 0.000 1.058 198 I HN 0.132 nan 8.210 nan 0.000 0.410 199 I N 0.709 121.294 120.570 0.025 0.000 2.163 199 I HA -0.247 3.920 4.170 -0.005 0.000 0.243 199 I C 2.695 178.833 176.117 0.035 0.000 1.085 199 I CA 1.784 63.098 61.300 0.024 0.000 1.347 199 I CB -0.935 37.080 38.000 0.026 0.000 1.044 199 I HN 0.278 nan 8.210 nan 0.000 0.408 200 G N 0.388 109.212 108.800 0.039 0.000 2.469 200 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.219 200 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.219 200 G C 1.847 176.770 174.900 0.039 0.000 1.150 200 G CA 0.510 45.633 45.100 0.039 0.000 0.763 200 G HN 0.195 nan 8.290 nan 0.000 0.561 201 R N 0.166 120.689 120.500 0.038 0.000 2.090 201 R HA 0.108 4.445 4.340 -0.005 0.000 0.228 201 R C 2.625 178.964 176.300 0.064 0.000 1.110 201 R CA 0.642 56.765 56.100 0.039 0.000 0.973 201 R CB -0.394 29.924 30.300 0.031 0.000 0.869 201 R HN 0.456 nan 8.270 nan 0.000 0.440 202 I N 0.975 121.594 120.570 0.082 0.000 2.163 202 I HA -0.303 3.864 4.170 -0.005 0.000 0.243 202 I C 2.228 178.458 176.117 0.188 0.000 1.085 202 I CA 1.551 62.944 61.300 0.155 0.000 1.347 202 I CB -0.191 37.851 38.000 0.070 0.000 1.044 202 I HN 0.087 nan 8.210 nan 0.000 0.408 203 K N 0.487 120.950 120.400 0.105 0.000 2.209 203 K HA -0.192 4.125 4.320 -0.005 0.000 0.204 203 K C 1.920 178.556 176.600 0.061 0.000 1.048 203 K CA 1.200 57.540 56.287 0.088 0.000 0.940 203 K CB -0.138 32.396 32.500 0.056 0.000 0.729 203 K HN 0.398 nan 8.250 nan 0.000 0.451 204 E N 0.217 120.442 120.200 0.041 0.000 2.110 204 E HA -0.164 4.183 4.350 -0.005 0.000 0.193 204 E C 1.846 178.427 176.600 -0.031 0.000 0.988 204 E CA 1.276 57.680 56.400 0.007 0.000 0.804 204 E CB 0.158 29.858 29.700 0.001 0.000 0.745 204 E HN 0.074 nan 8.360 nan 0.000 0.458 205 V N -0.675 119.207 119.914 -0.053 0.000 2.685 205 V HA -0.105 4.012 4.120 -0.005 0.000 0.244 205 V C 1.133 177.005 176.094 -0.369 0.000 1.054 205 V CA 1.177 63.331 62.300 -0.243 0.000 1.076 205 V CB -0.156 31.454 31.823 -0.354 0.000 0.725 205 V HN 0.245 nan 8.190 nan 0.000 0.467 206 Y N 0.312 120.604 120.300 -0.013 0.000 2.442 206 Y HA 0.573 5.120 4.550 -0.005 0.000 0.250 206 Y C 1.346 177.243 175.900 -0.004 0.000 1.113 206 Y CA 0.472 58.565 58.100 -0.012 0.000 1.273 206 Y CB 0.721 39.169 38.460 -0.020 0.000 1.138 206 Y HN 0.325 nan 8.280 nan 0.000 0.522 207 G N 0.627 109.496 108.800 0.114 0.000 2.655 207 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.680 207 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.680 207 G C -1.164 173.781 174.900 0.074 0.000 1.302 207 G CA -0.582 44.562 45.100 0.074 0.000 0.872 207 G HN 0.108 nan 8.290 nan 0.000 0.540 208 D N 0.710 121.142 120.400 0.054 0.000 2.671 208 D HA 0.352 4.989 4.640 -0.005 0.000 0.228 208 D C 1.291 177.622 176.300 0.052 0.000 1.102 208 D CA 0.003 54.031 54.000 0.048 0.000 1.044 208 D CB -0.705 40.118 40.800 0.037 0.000 1.113 208 D HN 0.544 nan 8.370 nan 0.000 0.480 209 L N 2.688 123.943 121.223 0.053 0.000 2.426 209 L HA 0.286 4.623 4.340 -0.005 0.000 0.271 209 L C -1.610 175.290 176.870 0.051 0.000 1.169 209 L CA -1.796 53.074 54.840 0.051 0.000 0.836 209 L CB 0.219 42.291 42.059 0.021 0.000 1.112 209 L HN 0.161 nan 8.230 nan 0.000 0.465 210 P HA 0.031 nan 4.420 nan 0.000 0.266 210 P C -0.698 176.637 177.300 0.059 0.000 1.195 210 P CA -0.071 63.086 63.100 0.094 0.000 0.768 210 P CB 0.825 32.622 31.700 0.161 0.000 0.838 211 V N 4.124 124.073 119.914 0.058 0.000 2.459 211 V HA 0.283 4.400 4.120 -0.005 0.000 0.295 211 V C 0.331 176.463 176.094 0.064 0.000 1.029 211 V CA -0.732 61.588 62.300 0.033 0.000 0.874 211 V CB 2.043 33.899 31.823 0.056 0.000 0.985 211 V HN 0.385 nan 8.190 nan 0.000 0.438 212 V N 7.040 126.950 119.914 -0.006 0.000 2.459 212 V HA 0.622 4.739 4.120 -0.005 0.000 0.295 212 V C -0.909 175.158 176.094 -0.046 0.000 1.029 212 V CA -0.568 61.721 62.300 -0.018 0.000 0.874 212 V CB 1.631 33.422 31.823 -0.053 0.000 0.985 212 V HN 0.688 nan 8.190 nan 0.000 0.438 213 L N 6.217 127.408 121.223 -0.054 0.000 2.295 213 L HA 0.841 5.178 4.340 -0.005 0.000 0.285 213 L C 0.086 176.818 176.870 -0.230 0.000 1.035 213 L CA 0.807 55.596 54.840 -0.085 0.000 0.806 213 L CB 1.607 43.630 42.059 -0.060 0.000 1.214 213 L HN 0.964 nan 8.230 nan 0.000 0.426 214 T N 2.098 116.535 114.554 -0.195 0.000 2.731 214 T HA 0.805 5.151 4.350 -0.005 0.000 0.300 214 T C -0.722 173.889 174.700 -0.148 0.000 1.283 214 T CA 0.045 61.985 62.100 -0.267 0.000 1.005 214 T CB 1.221 69.965 68.868 -0.206 0.000 1.420 214 T HN 1.271 nan 8.240 nan 0.000 0.503 215 G N -0.490 108.225 108.800 -0.142 0.000 2.663 215 G HA2 0.239 4.196 3.960 -0.005 0.000 0.686 215 G HA3 0.239 4.196 3.960 -0.005 0.000 0.686 215 G C 0.728 175.611 174.900 -0.028 0.000 1.246 215 G CA 0.034 45.094 45.100 -0.068 0.000 0.795 215 G HN 1.397 nan 8.290 nan 0.000 0.627 216 G N -0.958 107.839 108.800 -0.005 0.000 2.484 216 G HA2 0.085 4.042 3.960 -0.005 0.000 0.218 216 G HA3 0.085 4.042 3.960 -0.005 0.000 0.218 216 G C 1.288 176.228 174.900 0.067 0.000 1.130 216 G CA 1.446 46.554 45.100 0.013 0.000 0.784 216 G HN 0.773 nan 8.290 nan 0.000 0.543 217 Q N 0.572 120.443 119.800 0.117 0.000 2.360 217 Q HA 0.052 4.388 4.340 -0.005 0.000 0.202 217 Q C 2.464 178.618 176.000 0.257 0.000 0.915 217 Q CA 0.620 56.554 55.803 0.219 0.000 0.943 217 Q CB 0.391 29.350 28.738 0.368 0.000 1.064 217 Q HN 0.594 nan 8.270 nan 0.000 0.511 218 S N 0.373 116.191 115.700 0.196 0.000 2.436 218 S HA -0.085 4.382 4.470 -0.005 0.000 0.228 218 S C 1.831 176.560 174.600 0.215 0.000 1.014 218 S CA 0.570 58.906 58.200 0.226 0.000 0.950 218 S CB 0.034 63.353 63.200 0.198 0.000 0.784 218 S HN 0.158 nan 8.310 nan 0.000 0.504 219 K N 1.583 122.102 120.400 0.198 0.000 2.148 219 K HA 0.058 4.375 4.320 -0.005 0.000 0.204 219 K C 1.979 178.557 176.600 -0.037 0.000 1.050 219 K CA 1.355 57.690 56.287 0.080 0.000 0.942 219 K CB -0.489 32.079 32.500 0.114 0.000 0.724 219 K HN 0.737 nan 8.250 nan 0.000 0.446 220 I N -1.953 118.598 120.570 -0.032 0.000 2.830 220 I HA -0.068 4.099 4.170 -0.005 0.000 0.263 220 I C 1.147 177.181 176.117 -0.139 0.000 1.230 220 I CA 0.641 61.877 61.300 -0.107 0.000 1.480 220 I CB 0.302 38.206 38.000 -0.160 0.000 1.095 220 I HN -0.076 nan 8.210 nan 0.000 0.455 221 V N -3.075 116.785 119.914 -0.089 0.000 3.346 221 V HA 0.272 4.389 4.120 -0.005 0.000 0.309 221 V C 1.953 178.021 176.094 -0.043 0.000 1.457 221 V CA -0.106 62.151 62.300 -0.072 0.000 1.069 221 V CB -0.459 31.362 31.823 -0.004 0.000 0.944 221 V HN 0.321 nan 8.190 nan 0.000 0.449 222 K N 1.405 121.753 120.400 -0.086 0.000 2.071 222 K HA -0.279 4.038 4.320 -0.005 0.000 0.217 222 K C 1.427 178.018 176.600 -0.015 0.000 1.054 222 K CA 2.608 58.796 56.287 -0.165 0.000 0.937 222 K CB -0.170 32.103 32.500 -0.380 0.000 0.719 222 K HN 0.577 nan 8.250 nan 0.000 0.454 223 D N -0.484 119.891 120.400 -0.041 0.000 2.328 223 D HA 0.000 4.637 4.640 -0.005 0.000 0.226 223 D C 1.256 177.547 176.300 -0.015 0.000 1.066 223 D CA 0.571 54.563 54.000 -0.014 0.000 0.861 223 D CB 0.290 41.060 40.800 -0.050 0.000 0.912 223 D HN 0.439 nan 8.370 nan 0.000 0.521 224 M N -0.375 119.214 119.600 -0.018 0.000 2.421 224 M HA 0.223 4.700 4.480 -0.005 0.000 0.258 224 M C 0.647 176.944 176.300 -0.004 0.000 1.122 224 M CA 0.398 55.675 55.300 -0.039 0.000 1.078 224 M CB 1.282 33.826 32.600 -0.092 0.000 1.380 224 M HN -0.197 nan 8.290 nan 0.000 0.499 225 I N 1.287 121.890 120.570 0.055 0.000 2.378 225 I HA 0.314 4.481 4.170 -0.005 0.000 0.291 225 I C -0.178 176.047 176.117 0.181 0.000 0.992 225 I CA -1.032 60.325 61.300 0.095 0.000 1.154 225 I CB 1.550 39.606 38.000 0.093 0.000 1.315 225 I HN -0.115 nan 8.210 nan 0.000 0.448 226 K N 7.198 127.662 120.400 0.107 0.000 2.412 226 K HA 0.125 4.442 4.320 -0.005 0.000 0.284 226 K C -0.441 176.234 176.600 0.125 0.000 1.046 226 K CA 0.443 56.767 56.287 0.063 0.000 0.999 226 K CB 0.098 32.614 32.500 0.026 0.000 0.941 226 K HN 0.619 nan 8.250 nan 0.000 0.474 227 H N 1.067 120.152 119.070 0.025 0.000 2.980 227 H HA 0.360 4.913 4.556 -0.005 0.000 0.367 227 H C -0.603 174.747 175.328 0.038 0.000 1.206 227 H CA -0.788 55.282 56.048 0.037 0.000 1.126 227 H CB 1.518 31.319 29.762 0.064 0.000 1.838 227 H HN 0.451 nan 8.280 nan 0.000 0.552 228 E N 1.211 121.465 120.200 0.091 0.000 2.251 228 E HA 0.333 4.680 4.350 -0.005 0.000 0.194 228 E C 0.018 176.682 176.600 0.107 0.000 0.964 228 E CA 0.478 56.903 56.400 0.042 0.000 0.868 228 E CB 0.709 30.445 29.700 0.060 0.000 0.828 228 E HN 0.515 nan 8.360 nan 0.000 0.481 229 I N 0.037 120.719 120.570 0.186 0.000 2.582 229 I HA 0.320 4.487 4.170 -0.005 0.000 0.292 229 I C -1.279 174.987 176.117 0.250 0.000 1.066 229 I CA -1.020 60.356 61.300 0.127 0.000 1.053 229 I CB 2.131 40.011 38.000 -0.199 0.000 1.241 229 I HN -0.181 nan 8.210 nan 0.000 0.421 230 F N 5.640 125.639 119.950 0.081 0.000 2.434 230 F HA 0.505 5.029 4.527 -0.005 0.000 0.355 230 F C -0.985 174.814 175.800 -0.002 0.000 1.115 230 F CA -0.361 57.631 58.000 -0.012 0.000 1.010 230 F CB 0.853 39.852 39.000 -0.001 0.000 1.234 230 F HN 0.340 nan 8.300 nan 0.000 0.439 231 D N 4.953 125.057 120.400 -0.494 0.000 2.402 231 D HA 0.165 4.802 4.640 -0.005 0.000 0.252 231 D C 0.366 176.403 176.300 -0.439 0.000 1.294 231 D CA -0.107 53.697 54.000 -0.326 0.000 0.948 231 D CB 1.139 41.902 40.800 -0.062 0.000 1.202 231 D HN 0.711 nan 8.370 nan 0.000 0.561 232 E N 1.133 121.034 120.200 -0.497 0.000 2.418 232 E HA -0.077 4.270 4.350 -0.005 0.000 0.197 232 E C 0.198 176.661 176.600 -0.229 0.000 1.026 232 E CA 0.565 56.745 56.400 -0.367 0.000 0.862 232 E CB 0.484 30.016 29.700 -0.280 0.000 0.799 232 E HN 0.365 nan 8.360 nan 0.000 0.518 233 D N 0.124 120.403 120.400 -0.202 0.000 2.328 233 D HA -0.010 4.627 4.640 -0.005 0.000 0.221 233 D C 1.494 177.659 176.300 -0.224 0.000 1.072 233 D CA -0.024 53.829 54.000 -0.245 0.000 0.850 233 D CB 0.328 40.955 40.800 -0.289 0.000 0.922 233 D HN 0.102 nan 8.370 nan 0.000 0.516 234 L N 0.810 121.956 121.223 -0.128 0.000 2.012 234 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 234 L C 2.068 178.911 176.870 -0.045 0.000 1.073 234 L CA 1.776 56.598 54.840 -0.031 0.000 0.748 234 L CB -0.803 41.259 42.059 0.005 0.000 0.891 234 L HN -0.044 nan 8.230 nan 0.000 0.431 235 T N -0.140 114.363 114.554 -0.084 0.000 2.708 235 T HA -0.160 4.187 4.350 -0.005 0.000 0.266 235 T C 1.973 176.611 174.700 -0.103 0.000 1.037 235 T CA 1.590 63.644 62.100 -0.077 0.000 1.146 235 T CB -0.301 68.513 68.868 -0.090 0.000 0.865 235 T HN 0.164 nan 8.240 nan 0.000 0.435 236 I N 1.474 121.935 120.570 -0.181 0.000 2.286 236 I HA -0.110 4.057 4.170 -0.005 0.000 0.248 236 I C 2.292 178.243 176.117 -0.277 0.000 1.115 236 I CA 1.442 62.598 61.300 -0.240 0.000 1.392 236 I CB -0.860 36.929 38.000 -0.352 0.000 1.065 236 I HN 0.303 nan 8.210 nan 0.000 0.418 237 K N 0.441 120.626 120.400 -0.358 0.000 2.097 237 K HA -0.128 4.189 4.320 -0.005 0.000 0.206 237 K C 2.150 178.770 176.600 0.034 0.000 1.049 237 K CA 1.427 57.593 56.287 -0.202 0.000 0.933 237 K CB -0.510 31.941 32.500 -0.081 0.000 0.717 237 K HN 0.424 nan 8.250 nan 0.000 0.442 238 G N 0.657 109.507 108.800 0.084 0.000 2.408 238 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.217 238 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.217 238 G C 1.542 176.525 174.900 0.139 0.000 1.150 238 G CA 0.593 45.791 45.100 0.164 0.000 0.776 238 G HN 0.091 nan 8.290 nan 0.000 0.542 239 V N -0.065 119.883 119.914 0.056 0.000 2.343 239 V HA -0.214 3.903 4.120 -0.005 0.000 0.247 239 V C 2.252 178.393 176.094 0.078 0.000 1.051 239 V CA 1.873 64.194 62.300 0.034 0.000 1.036 239 V CB -0.702 31.120 31.823 -0.002 0.000 0.654 239 V HN 0.518 nan 8.190 nan 0.000 0.451 240 Y N 0.534 120.856 120.300 0.037 0.000 2.089 240 Y HA -0.263 4.284 4.550 -0.005 0.000 0.282 240 Y C 2.816 178.739 175.900 0.038 0.000 1.139 240 Y CA 2.178 60.343 58.100 0.108 0.000 1.123 240 Y CB -0.435 38.108 38.460 0.137 0.000 0.980 240 Y HN 0.318 nan 8.280 nan 0.000 0.493 241 H N -0.924 118.249 119.070 0.172 0.000 2.352 241 H HA -0.202 4.351 4.556 -0.005 0.000 0.299 241 H C 2.175 177.461 175.328 -0.070 0.000 1.097 241 H CA 1.777 57.849 56.048 0.040 0.000 1.311 241 H CB -1.135 28.730 29.762 0.171 0.000 1.377 241 H HN 0.517 nan 8.280 nan 0.000 0.504 242 F N 0.908 120.851 119.950 -0.012 0.000 2.095 242 F HA -0.247 4.277 4.527 -0.005 0.000 0.298 242 F C 2.370 178.011 175.800 -0.264 0.000 1.104 242 F CA 1.552 59.495 58.000 -0.094 0.000 1.232 242 F CB -0.339 38.619 39.000 -0.070 0.000 0.987 242 F HN 0.096 nan 8.300 nan 0.000 0.475 243 C N -0.997 118.104 119.300 -0.331 0.000 2.519 243 C HA 0.076 4.533 4.460 -0.005 0.000 0.281 243 C C 2.032 176.397 174.990 -1.041 0.000 1.331 243 C CA 0.322 58.850 59.018 -0.818 0.000 1.725 243 C CB -1.259 25.689 27.740 -1.320 0.000 2.079 243 C HN 0.456 nan 8.230 nan 0.000 0.496 244 F N 0.703 120.327 119.950 -0.543 0.000 2.729 244 F HA 0.425 4.949 4.527 -0.005 0.000 0.315 244 F C 1.496 176.939 175.800 -0.595 0.000 1.102 244 F CA 0.504 58.066 58.000 -0.731 0.000 1.204 244 F CB -0.318 37.933 39.000 -1.249 0.000 1.052 244 F HN 0.358 nan 8.300 nan 0.000 0.551 245 G N 0.000 108.605 108.800 -0.326 0.000 5.446 245 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 245 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 245 G CA 0.000 45.033 45.100 -0.112 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925